diff --git a/input_files/BRD4/README.md b/input_files/BRD4/README.md
index c8a2fb1..690b3fc 100644
--- a/input_files/BRD4/README.md
+++ b/input_files/BRD4/README.md
@@ -1,20 +1,47 @@
+
# BRD4(1) Benchmark Set Input Files
## File descriptions
-This set of files comprises PDB, sd, and mol2 files for all the benchmark ligands and the apo BRD4(1), as well as AMBER parameter (.prmtop) and coordinate files (.crds and .pdb) for all solvated complexes. The files for each ligand/solvated complex are named according to Table 7 in the associated ligand benchmark paper, and the apo BRD4(1) crystal structure file is named 4lyi (from its PDB ID). Compounds 3, 4, and 8a are named after their IDs in their respective references, also indicated on Table 7.
+This set of files contains PDB, sdf, and mol2 files for all the benchmark ligands and a PDB file for the apo BRD4(1), as well as AMBER parameter (.prmtop) and coordinate files (.crds and .pdb) for all solvated complexes. The IDs for each ligand/solvated complex are named according to their ligand IDs in the "Proposed BRD4(1) Set benchmark data" table in the associated benchmark paper. For example, the files for the ligand with ID 9 are called ligand-9, and the solvated complex files of this ligand with BRD4(1) are called BRD4-9. The apo BRD4(1) PDB file is named BRD4.pdb.
## Methods
-The structures for all ligands except Compound 8a (a non-binder) were obtained directly from their co-crystal structures with BRD4(1), which are identified in Table 7. The initial structure of Compound 8a was downloaded from the PubChem database with CID 2295889. All ligands have zero charge, and the hydrogens were added using openbabel [1]. The partial charges for the ligand atoms were assigned using antechamber [2] with the AM1-BCC charge model [3], generating a mol2 file, which was then converted to the pdb and sd formats using openbabel. The partial charges for the apo BRD4 (in the 4lyi.mol2 file), were assigned according to the AMBERff14SB protein force-field [4]. The starting configurations for all the solvated complexes, except BRD4(1) bound to Compound 8a, were obtained directly from their respective co-crystal structures. In the case of Compound 8a, the latter was docked into the apo BRD4(1) using AutoDock Vina [5], generating a similar binding mode as Compound 4. All ions/molecules besides the protein and ligand were removed before solvation. The parameters for the protein were obtained from the AMBERff14SB protein force-field, and the partial charges for the ligands as described above. The bonded and Lennard-Jones parameters for the ligands were obtained from the Amber General Force Field (GAFF) [6], also using antechamber. Each solvated complex has 11000 TIP3P water molecules with 32 Na+ and 35 Cl- ions (0.15 M NaCl), with TIP3P-specific ion parameters from Joung and Cheatham [7].
+The structures for all ligands except ligand 1 (a non-binder) were obtained directly from their co-crystal structures with BRD4(1), which are identified in the aforementioned table. The apo BRD4(1) PDB file was built from the crystal structure with PDB ID 4LYI [1](#Luc13). The initial structure of ligand 1 was downloaded from the PubChem database with CID 2295889. All ligands have zero charge, and the hydrogens were added using openbabel [2](#Boy11). The partial charges for the ligand atoms were assigned using antechamber [3](#Cas16) with the AM1-BCC charge model [4](#Jak02), generating a mol2 file, which was then converted to sdf format with antechamber. The starting configurations for all the solvated complexes, except BRD4(1) bound to ligand 1, were obtained directly from their respective co-crystal structures. In the case of ligand 1, the latter was docked into the apo BRD4(1) using AutoDock Vina [5](#Tro10), generating a similar binding mode as ligand 2. All ions/molecules besides the protein and ligand were removed before solvation. The parameters for the protein were obtained from the AMBERff14SB protein force-field [6](#Mai15), and the partial charges for the ligands as described above. The bonded and Lennard-Jones parameters for the ligands were obtained from the Amber General Force Field (GAFF) [7](#Wan04), also using antechamber. Each solvated complex has 11000 TIP3P water molecules with 32 Na+ and 35 Cl- ions (0.15 M NaCl), with TIP3P-specific ion parameters from Joung and Cheatham [8](#Jou13).
-## References
-1. O’Boyle NM, Banck M, James CA, Morley C, Vandermeersch T, Hutchison GR. (2011) J Cheminform 3:33. doi: 10.1186/1758-2946-3-33
-2. Case DA, Betz, RM, Botello-Smith W, Cerutti, DS, Cheatham III TE, Darden, TA, Duke RE, Giese TJ, Gohlke H, Goetz AW, Homeyer N, Izadi S, Janowski P, Kaus J, Kovalenko A, Lee TS, LeGrand S, Li P, Lin C, Luchko T, Luo R, Madej B, Mermelstein D, Merz KM, Monard G, Nguyen H, Nguyen HT, Omelyan I, Onufriev A, Roe DR, Roitberg A, Sagui C, Simmerling CL, Swails J, Walker RC, Wang J, Wolf RM, Wu X, Xiao L, York DM, Kollman PA. (2016) AMBER 16, University of California, San Francisco.
-3. Jakalian A, Jack DB, Bayly CI. (2002) Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation. J Comput Chem 23:1623−1641. doi: 10.1002/jcc.10128
-4. Maier JA, Martinez C, Kasavajhala K, Wickstrom L, Hauser KE, Simmerling C. (2015) ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB. J Chem Theory Comput 11:3696−3713. doi: 10.1021/acs.jctc.5b00255
-5. Trott O, Olson AJ. (2010) AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization and multithreading. J Comput Chem 31:455-461. doi: 10.1002/jcc.21334
-6. Wang J, Wolf RM, Caldwell JW, Kollman PA, Case DA. (2004) Development and Testing of a General Amber Force Field. J Comput Chem 25:1157-1174. doi: 10.1002/jcc.20035
-7. Joung IS, Cheatham TE. (2008) Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations. J Phys Chem B 112:9020−9041. doi: 10.1021/jp8001614
+## Experimental binding free energies and binding enthalpies
+
+|Protein|Ligand ID|PubChem ID| Exp ΔG |Exp ΔG SEM |Exp ΔH |Exp ΔH SEM |Comp. Studies|
+|----|--------------------------|--------|------|----------|------|----------|-------------|
+|BRD4(1)|1 | 2295889 | NB a,c [9](#Vid13) | - | - | - | - |
+|BRD4(1)|2 | 975713 | NS a,d [9](#Vid13) | - | - | - | - |
+|BRD4(1)|3 | 234105 | -5.95 b [1](#Luc13) | - | -11.40 | - | [15](#Hei17) |
+|BRD4(1)|4 | 2927305 | -6.36 a [10](#Fis12) | 0.17 | - | - | [15](#Hei17),[16](#Ald16)|
+|BRD4(1)|5 | 2118 | -7.40 b [11](#Fil12) | 0.05 | -6.96 | 0.05 | [16](#HenGil) |
+|BRD4(1)|6 | 24871506 | -7.84 b [12](#Pic13) | 0.06 | -7.88 | 0.06 | [15](#Hei17),[16](#Ald16)|
+|BRD4(1)|7 | 20350618 | -8.16 b [11](#Fil12) | 0.03 | -6.16 | 0.03 | [15](#Hei17),[16](#Ald16)|
+|BRD4(1)|8 | 24962985 | -8.99 b [12](#Pic13) | 0.07 |-11.73 | 0.07 | [15](#Hei17),[16](#Ald16)|
+|BRD4(1)|9 | 46907787 | -9.64 b [13](#Fil10) | 0.02 | -8.42 | 0.02 | [16](#Ald16) |
+|BRD4(1)|10 | N/A |-10.41 a [14](#Geh13) | 0.23 | - | - | [15](#Hei17) |
+
+a Obtained using Alphascreen; b Obtained using Isothermal Titration Calorimetry; c Non-binder (inactive at 250μM); d No saturation (32% inhibition at 250μM).
+
+## References
+1. Lucas X, Wohlwend D, Hugle M, Schmidtkunz K, Gerhardt S, Schule R, Jung M, Einsle O, Gunther S. (2013) 4-Acyl pyrroles: Mimicking acetylated lysines in histone code reading. Angew Chem Int Ed 52:14055–14059. doi: 10.1002/anie.201307652
+2. O’Boyle NM, Banck M, James CA, Morley C, Vandermeersch T, Hutchison GR. (2011) Open Babel: An open chemical toolbox J Cheminform 3:33. doi: 10.1186/1758-2946-3-33
+3. Case DA, Betz, RM, Botello-Smith W, Cerutti, DS, Cheatham III TE, Darden, TA, Duke RE, Giese TJ, Gohlke H, Goetz AW, Homeyer N, Izadi S, Janowski P, Kaus J, Kovalenko A, Lee TS, LeGrand S, Li P, Lin C, Luchko T, Luo R, Madej B, Mermelstein D, Merz KM, Monard G, Nguyen H, Nguyen HT, Omelyan I, Onufriev A, Roe DR, Roitberg A, Sagui C, Simmerling CL, Swails J, Walker RC, Wang J, Wolf RM, Wu X, Xiao L, York DM, Kollman PA. (2016) AMBER 16, University of California, San Francisco.
+4. Jakalian A, Jack DB, Bayly CI. (2002) Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation. J Comput Chem 23:1623−1641. doi: 10.1002/jcc.10128
+5. Trott O, Olson AJ. (2010) AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization and multithreading. J Comput Chem 31:455-461. doi: 10.1002/jcc.21334
+6. Maier JA, Martinez C, Kasavajhala K, Wickstrom L, Hauser KE, Simmerling C. (2015) ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB. J Chem Theory Comput 11:3696−3713. doi: 10.1021/acs.jctc.5b00255
+7. Wang J, Wolf RM, Caldwell JW, Kollman PA, Case DA. (2004) Development and Testing of a General Amber Force Field. J Comput Chem 25:1157-1174. doi: 10.1002/jcc.20035
+8. Joung IS, Cheatham TE. (2008) Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations. J Phys Chem B 112:9020−9041. doi: 10.1021/jp8001614
+9. Vidler LR, Filippakopoulos P, Fedorov O, Picaud S, Martin S, Tomsett M, Woodward H, Brown N, Knapp S, Hoelder S. (2013) Discovery of novel small-molecule inhibitors of BRD4 using structure-based virtual screening. J Med Chem 56:8073–8088. doi: 10.1021/jm4011302
+10. Fish PV, Filippakopoulos P, Bish G, Brennan PE, Bunnage ME, Cook AS, Federov O, Gerstenberger BS, Jones H, Knapp S, Marsden B, Nocka K, Owen DR, Philpott M, Picaud S, Primiano MJ, Ralph MJ, Sciammetta N, Trzupek JD. (2012) Identification of a chemical probe for bromo and extra C-terminal bromodomain inhibition through optimization of a fragment-derived hit. J Med Chem 55:9831–9837. doi: 10.1021/jm3010515
+11. Filippakopoulos P, Picaud S, Fedorov O, Keller M, Wrobel M, Morgenstern O, Bracher F, Knapp S. (2012) Benzodiazepines and benzotriazepines as protein interaction inhibitors targeting bromodomains of the BET family. Bioorg Med Chem, 20:1878–1886. doi: 10.1016/j.bmc.2011.10.080
+12. Picaud S, Wells C, Felletar I, Brotherton D, Martin S, Savitsky P, Diez-Dacal B, Philpott M, Bountra C, Lingard H, Fedorov O, Muller S, Brennan PE, Knapp S, Filippakopoulos P. (2013) RVX-208, an inhibitor of BET transcriptional regulators with selectivity for the second bromodomain. PNAS 110:19754–19759. doi: 10.1073/pnas.1310658110
+13. Filippakopoulos P, Qi J, Picaud S, Shen Y, Smith WB, Fedorov O, Morse EM, Keates T, Hickman TT, Felletar I, Philpott M, Munro S, McKeown MR, Wang Y, Christie AL, West N, Cameron MJ, Schwartz B, Heightman TD, La Thangue N, French CA, Wiest O, Kung AL, Knapp S, Bradner JE. (2010) Selective inhibition of BET bromodomains. Nature 468:1067–1073. doi: 10.1038/nature09504
+14. Gehling VS, Hewitt MC, Vaswani RG, Leblanc Y, Cote A, Nasveschuk CG, Taylor AM, Harmange JC, Audia JE, Pardo E, Joshi S, Sandy P, Mertz JA, Sims III RJ, Bergeron L, Bryant BM, Bellon S, Poy F, Jayaram H, Sankaranarayanan R, Yellapantula S, Srinivasamurthy NB, Birudukota S, Albrecht BK. (2013) Discovery, design, and optimization of isoxazole azepine BET inhibitors. ACS Med Chem Lett 4:835–840. doi: 10.1021/ml4001485
+15. Heinzelmann G, Henriksen NM, Gilson MK. (2017) Attach-pull-release calculations of ligand binding and conformational changes on the first BRD4 bromodomain. J Chem Theory Comput 13:3260–3275. doi: 10.1021/acs.jctc.7b00275
+16. Aldeghi M, Heifetz A, Bodkin MJ, Knapp S, and Biggin PC. (2016) Accurate calculation of the absolute free energy of binding for drug molecules. Chem Sci 7:207–218. doi: 10.1039/c5sc02678d
diff --git a/input_files/BRD4/mol2/4lyi.mol2 b/input_files/BRD4/mol2/4lyi.mol2
deleted file mode 100644
index 29bdf5f..0000000
--- a/input_files/BRD4/mol2/4lyi.mol2
+++ /dev/null
@@ -1,4228 +0,0 @@
-@MOLECULE
-4lyi.pdb
-2034 2063 121 0 0
-PROTEIN
-AMBER ff14SB
-
-
-@ATOM
- 1 N 16.2190 -1.5900 8.7550 N.4 1 ASN 0.1801
- 2 CA 15.3110 -1.3360 7.6420 C.3 1 ASN 0.0368
- 3 C 16.0090 -1.4980 6.3030 C.2 1 ASN 0.6163
- 4 O 17.1730 -1.0860 6.1570 O.2 1 ASN -0.5722
- 5 CB 14.7050 0.0690 7.7230 C.3 1 ASN -0.0283
- 6 CG 13.8110 0.2260 8.9190 C.2 1 ASN 0.5833
- 7 OD1 12.9700 -0.6250 9.1760 O.2 1 ASN -0.5744
- 8 ND2 14.0160 1.2830 9.6770 N.am 1 ASN -0.8634
- 9 HA 14.4986 -2.0610 7.6927 H 1 ASN 0.1231
- 10 HB2 15.5129 0.7977 7.7893 H 1 ASN 0.0515
- 11 HB3 14.1268 0.2599 6.8189 H 1 ASN 0.0515
- 12 HD21 14.7347 1.9488 9.4315 H 1 ASN 0.4097
- 13 HD22 13.4545 1.4279 10.5039 H 1 ASN 0.4097
- 14 H1 16.6007 -2.5215 8.6729 H 1 ASN 0.1921
- 15 H2 16.9706 -0.9156 8.7366 H 1 ASN 0.1921
- 16 H3 15.7147 -1.5084 9.6263 H 1 ASN 0.1921
- 17 N 15.3120 -2.0800 5.3170 N.am 2 PRO -0.2548
- 18 CA 15.8270 -2.1400 3.9630 C.3 2 PRO -0.0266
- 19 C 15.6030 -0.8080 3.2610 C.2 2 PRO 0.5896
- 20 O 14.8460 0.0340 3.7490 O.2 2 PRO -0.5748
- 21 CB 14.9260 -3.1870 3.3070 C.3 2 PRO -0.0070
- 22 CG 13.6070 -3.0470 4.0010 C.3 2 PRO 0.0189
- 23 CD 13.9370 -2.6130 5.4130 C.3 2 PRO 0.0192
- 24 HA 16.8754 -2.4376 3.9415 H 2 PRO 0.0641
- 25 HB2 14.8212 -2.9888 2.2403 H 2 PRO 0.0253
- 26 HB3 15.3315 -4.1861 3.4665 H 2 PRO 0.0253
- 27 HG2 12.9937 -2.2948 3.5049 H 2 PRO 0.0213
- 28 HG3 13.0872 -4.0049 4.0150 H 2 PRO 0.0213
- 29 HD2 13.8982 -3.4609 6.0968 H 2 PRO 0.0391
- 30 HD3 13.2502 -1.8320 5.7392 H 2 PRO 0.0391
- 31 N 16.2450 -0.6180 2.1060 N.am 3 PRO -0.2548
- 32 CA 15.8480 0.5060 1.2570 C.3 3 PRO -0.0266
- 33 C 14.3480 0.4280 0.9800 C.2 3 PRO 0.5896
- 34 O 13.8160 -0.6720 0.9010 O.2 3 PRO -0.5748
- 35 CB 16.6330 0.2440 -0.0290 C.3 3 PRO -0.0070
- 36 CG 17.7770 -0.6480 0.3540 C.3 3 PRO 0.0189
- 37 CD 17.2270 -1.5040 1.4590 C.3 3 PRO 0.0192
- 38 HA 16.1223 1.4612 1.7048 H 3 PRO 0.0641
- 39 HB2 17.0064 1.1814 -0.4413 H 3 PRO 0.0253
- 40 HB3 15.9971 -0.2574 -0.7586 H 3 PRO 0.0253
- 41 HG2 18.0876 -1.2618 -0.4915 H 3 PRO 0.0213
- 42 HG3 18.6150 -0.0533 0.7177 H 3 PRO 0.0213
- 43 HD2 16.7458 -2.3970 1.0602 H 3 PRO 0.0391
- 44 HD3 18.0160 -1.7761 2.1601 H 3 PRO 0.0391
- 45 N 13.6380 1.5740 0.8880 N.am 4 PRO -0.2548
- 46 CA 12.2140 1.5320 0.5910 C.3 4 PRO -0.0266
- 47 C 11.9300 1.0730 -0.8440 C.2 4 PRO 0.5896
- 48 O 12.8450 1.0260 -1.6640 O.2 4 PRO -0.5748
- 49 CB 11.7820 2.9820 0.8170 C.3 4 PRO -0.0070
- 50 CG 13.0020 3.7910 0.5500 C.3 4 PRO 0.0189
- 51 CD 14.1570 2.9540 1.0180 C.3 4 PRO 0.0192
- 52 HA 11.7053 0.8774 1.2987 H 4 PRO 0.0641
- 53 HB2 10.9824 3.2555 0.1286 H 4 PRO 0.0253
- 54 HB3 11.4558 3.1215 1.8476 H 4 PRO 0.0253
- 55 HG2 13.0926 4.0009 -0.5158 H 4 PRO 0.0213
- 56 HG3 12.9633 4.7235 1.1131 H 4 PRO 0.0213
- 57 HD2 14.4120 3.1812 2.0531 H 4 PRO 0.0391
- 58 HD3 15.0217 3.0997 0.3705 H 4 PRO 0.0391
- 59 N 10.6840 0.6890 -1.1420 N.am 5 PRO -0.2548
- 60 CA 10.3920 0.3650 -2.5460 C.3 5 PRO -0.0266
- 61 C 10.6080 1.6180 -3.4180 C.2 5 PRO 0.5896
- 62 O 10.4100 2.7450 -2.9450 O.2 5 PRO -0.5748
- 63 CB 8.9050 -0.0340 -2.4980 C.3 5 PRO -0.0070
- 64 CG 8.6220 -0.3560 -1.0530 C.3 5 PRO 0.0189
- 65 CD 9.4800 0.5990 -0.2810 C.3 5 PRO 0.0192
- 66 HA 11.0087 -0.4642 -2.8927 H 5 PRO 0.0641
- 67 HB2 8.2779 0.7917 -2.8342 H 5 PRO 0.0253
- 68 HB3 8.7323 -0.9130 -3.1189 H 5 PRO 0.0253
- 69 HG2 8.8944 -1.3871 -0.8277 H 5 PRO 0.0213
- 70 HG3 7.5694 -0.1854 -0.8271 H 5 PRO 0.0213
- 71 HD2 8.9957 1.5696 -0.1735 H 5 PRO 0.0391
- 72 HD3 9.7345 0.1855 0.6949 H 5 PRO 0.0391
- 73 N 11.0050 1.4340 -4.6690 N.am 6 GLU -0.5163
- 74 CA 11.2260 2.6210 -5.4990 C.3 6 GLU 0.0397
- 75 C 9.9140 3.3270 -5.8620 C.2 6 GLU 0.5366
- 76 O 8.8350 2.7150 -5.9530 O.2 6 GLU -0.5819
- 77 CB 11.9930 2.3160 -6.7630 C.3 6 GLU 0.0560
- 78 CG 11.2620 1.3430 -7.6550 C.3 6 GLU 0.0136
- 79 CD 12.0320 1.0530 -8.9420 C.2 6 GLU 0.8054
- 80 OE1 13.2840 0.9690 -8.9080 O.co2 6 GLU -0.8188
- 81 OE2 11.4120 0.8950 -10.0200 O.co2 6 GLU -0.8188
- 82 H 11.1505 0.5053 -5.0384 H 6 GLU 0.2936
- 83 HA 11.8233 3.3214 -4.9152 H 6 GLU 0.1105
- 84 HB2 12.1488 3.2451 -7.3113 H 6 GLU -0.0173
- 85 HB3 12.9622 1.8942 -6.4969 H 6 GLU -0.0173
- 86 HG2 10.2910 1.7652 -7.9141 H 6 GLU -0.0425
- 87 HG3 11.1105 0.4093 -7.1135 H 6 GLU -0.0425
- 88 N 10.0190 4.6360 -5.9930 N.am 7 THR -0.4157
- 89 CA 8.8830 5.4250 -6.4170 C.3 7 THR -0.0389
- 90 C 9.2120 6.1830 -7.7000 C.2 7 THR 0.5973
- 91 O 8.3480 6.8680 -8.2370 O.2 7 THR -0.5679
- 92 CB 8.4640 6.4130 -5.3220 C.3 7 THR 0.3654
- 93 OG1 9.5820 7.2680 -5.0250 O.3 7 THR -0.6761
- 94 CG2 8.0170 5.6900 -4.0580 C.3 7 THR -0.2438
- 95 H 10.8992 5.0904 -5.7957 H 7 THR 0.2719
- 96 HA 8.0483 4.7527 -6.6156 H 7 THR 0.1007
- 97 HB 7.6397 7.0230 -5.6916 H 7 THR 0.0043
- 98 HG1 9.3342 7.8931 -4.3398 H 7 THR 0.4102
- 99 HG21 7.7273 6.4215 -3.3036 H 7 THR 0.0642
- 100 HG22 7.1658 5.0491 -4.2880 H 7 THR 0.0642
- 101 HG23 8.8377 5.0816 -3.6779 H 7 THR 0.0642
- 102 N 10.4520 6.0190 -8.1690 N.am 8 SER -0.4157
- 103 CA 10.9550 6.7000 -9.3570 C.3 8 SER -0.0249
- 104 C 11.8240 5.7170 -10.1110 C.2 8 SER 0.5973
- 105 O 12.7040 5.0680 -9.5430 O.2 8 SER -0.5679
- 106 CB 11.8440 7.8830 -8.9250 C.3 8 SER 0.2117
- 107 OG 12.4190 8.5850 -9.9990 O.3 8 SER -0.6546
- 108 H 11.0723 5.3922 -7.6765 H 8 SER 0.2719
- 109 HA 10.1311 7.0447 -9.9819 H 8 SER 0.0843
- 110 HB2 11.2338 8.5780 -8.3481 H 8 SER 0.0352
- 111 HB3 12.6426 7.5055 -8.2864 H 8 SER 0.0352
- 112 HG 12.9569 9.3044 -9.6603 H 8 SER 0.4275
- 113 N 11.6310 5.6440 -11.4290 N.am 9 ASN -0.4157
- 114 CA 12.4610 4.8230 -12.3120 C.3 9 ASN 0.0143
- 115 C 12.3080 5.3970 -13.7070 C.2 9 ASN 0.5973
- 116 O 11.3540 5.0870 -14.4090 O.2 9 ASN -0.5679
- 117 CB 11.9870 3.3820 -12.2470 C.3 9 ASN -0.2041
- 118 CG 12.8850 2.4330 -12.9870 C.2 9 ASN 0.7130
- 119 OD1 13.5130 2.7910 -13.9610 O.2 9 ASN -0.5931
- 120 ND2 12.9080 1.1800 -12.5120 N.am 9 ASN -0.9191
- 121 H 10.8778 6.1797 -11.8362 H 9 ASN 0.2719
- 122 HA 13.5037 4.8832 -12.0001 H 9 ASN 0.1048
- 123 HB2 10.9890 3.3252 -12.6815 H 9 ASN 0.0797
- 124 HB3 11.9344 3.0752 -11.2024 H 9 ASN 0.0797
- 125 HD21 12.3545 0.9363 -11.7030 H 9 ASN 0.4196
- 126 HD22 13.4788 0.4794 -12.9630 H 9 ASN 0.4196
- 127 N 13.2300 6.2890 -14.0950 N.am 10 PRO -0.2548
- 128 CA 13.0030 7.0420 -15.3320 C.3 10 PRO -0.0266
- 129 C 12.8620 6.1890 -16.5650 C.2 10 PRO 0.5896
- 130 O 12.2400 6.6420 -17.5260 O.2 10 PRO -0.5748
- 131 CB 14.2330 7.9460 -15.4150 C.3 10 PRO -0.0070
- 132 CG 14.5190 8.2280 -13.9850 C.3 10 PRO 0.0189
- 133 CD 14.3170 6.9020 -13.2960 C.3 10 PRO 0.0192
- 134 HA 12.1114 7.6586 -15.2183 H 10 PRO 0.0641
- 135 HB2 14.0120 8.8631 -15.9610 H 10 PRO 0.0253
- 136 HB3 15.0672 7.4170 -15.8758 H 10 PRO 0.0253
- 137 HG2 15.5438 8.5769 -13.8579 H 10 PRO 0.0213
- 138 HG3 13.8172 8.9665 -13.5974 H 10 PRO 0.0213
- 139 HD2 14.0136 7.0395 -12.2581 H 10 PRO 0.0391
- 140 HD3 15.2226 6.2981 -13.3538 H 10 PRO 0.0391
- 141 N 13.4940 5.0170 -16.5930 N.am 11 ASN -0.4157
- 142 CA 13.3870 4.1510 -17.7790 C.3 11 ASN 0.0143
- 143 C 12.1570 3.2410 -17.7960 C.2 11 ASN 0.5973
- 144 O 11.9130 2.5630 -18.8010 O.2 11 ASN -0.5679
- 145 CB 14.6450 3.3340 -17.9730 C.3 11 ASN -0.2041
- 146 CG 15.7450 4.1350 -18.6070 C.2 11 ASN 0.7130
- 147 OD1 15.5000 5.1490 -19.2950 O.2 11 ASN -0.5931
- 148 ND2 16.9660 3.6690 -18.4550 N.am 11 ASN -0.9191
- 149 H 14.0467 4.7222 -15.8007 H 11 ASN 0.2719
- 150 HA 13.3031 4.8098 -18.6433 H 11 ASN 0.1048
- 151 HB2 14.9855 2.9767 -17.0011 H 11 ASN 0.0797
- 152 HB3 14.4182 2.4771 -18.6073 H 11 ASN 0.0797
- 153 HD21 17.1232 2.8315 -17.9129 H 11 ASN 0.4196
- 154 HD22 17.7462 4.1489 -18.8805 H 11 ASN 0.4196
- 155 N 11.3660 3.2480 -16.7320 N.am 12 LYS -0.3479
- 156 CA 10.1280 2.4990 -16.7030 C.3 12 LYS -0.2400
- 157 C 9.0680 3.3340 -17.4420 C.2 12 LYS 0.7341
- 158 O 8.8180 4.4820 -17.0810 O.2 12 LYS -0.5894
- 159 CB 9.7160 2.2680 -15.2370 C.3 12 LYS -0.0094
- 160 CG 8.4130 1.5020 -15.0940 C.3 12 LYS 0.0187
- 161 CD 8.0310 1.3410 -13.6160 C.3 12 LYS -0.0479
- 162 CE 6.8720 0.3640 -13.4240 C.3 12 LYS -0.0143
- 163 NZ 5.5860 0.8880 -13.9880 N.4 12 LYS -0.3854
- 164 H 11.6338 3.7890 -15.9223 H 12 LYS 0.2747
- 165 HA 10.2622 1.5412 -17.2058 H 12 LYS 0.1426
- 166 HB2 10.5054 1.7037 -14.7405 H 12 LYS 0.0362
- 167 HB3 9.6116 3.2347 -14.7444 H 12 LYS 0.0362
- 168 HG2 7.6214 2.0454 -15.6098 H 12 LYS 0.0103
- 169 HG3 8.5247 0.5162 -15.5454 H 12 LYS 0.0103
- 170 HD2 7.7392 2.3140 -13.2207 H 12 LYS 0.0621
- 171 HD3 8.8971 0.9779 -13.0627 H 12 LYS 0.0621
- 172 HE2 7.1175 -0.5732 -13.9236 H 12 LYS 0.1135
- 173 HE3 6.7408 0.1743 -12.3587 H 12 LYS 0.1135
- 174 HZ1 5.1341 0.1631 -14.5269 H 12 LYS 0.3400
- 175 HZ2 5.7782 1.6802 -14.5842 H 12 LYS 0.3400
- 176 HZ3 4.9791 1.1742 -13.2331 H 12 LYS 0.3400
- 177 N 8.4310 2.7700 -18.4870 N.am 13 PRO -0.2548
- 178 CA 7.4520 3.5920 -19.2100 C.3 13 PRO -0.0266
- 179 C 6.1820 3.7960 -18.3650 C.2 13 PRO 0.5896
- 180 O 5.8330 2.9510 -17.5350 O.2 13 PRO -0.5748
- 181 CB 7.1690 2.7680 -20.4750 C.3 13 PRO -0.0070
- 182 CG 7.4080 1.3970 -20.0570 C.3 13 PRO 0.0189
- 183 CD 8.5530 1.4250 -19.0650 C.3 13 PRO 0.0192
- 184 HA 7.8887 4.5548 -19.4754 H 13 PRO 0.0641
- 185 HB2 7.8450 3.0511 -21.2819 H 13 PRO 0.0253
- 186 HB3 6.1321 2.8946 -20.7864 H 13 PRO 0.0253
- 187 HG2 7.6752 0.7851 -20.9186 H 13 PRO 0.0213
- 188 HG3 6.5145 0.9944 -19.5798 H 13 PRO 0.0213
- 189 HD2 8.4339 0.6552 -18.3026 H 13 PRO 0.0391
- 190 HD3 9.5082 1.3128 -19.5779 H 13 PRO 0.0391
- 191 N 5.5330 4.9320 -18.5950 N.am 14 LYS -0.3479
- 192 CA 4.4970 5.4420 -17.6990 C.3 14 LYS -0.2400
- 193 C 3.2370 5.8310 -18.4730 C.2 14 LYS 0.7341
- 194 O 3.3030 6.2230 -19.6410 O.2 14 LYS -0.5894
- 195 CB 4.9900 6.6930 -16.9450 C.3 14 LYS -0.0094
- 196 CG 6.3720 6.6280 -16.2850 C.3 14 LYS 0.0187
- 197 CD 6.5210 5.4330 -15.3490 C.3 14 LYS -0.0479
- 198 CE 7.6600 5.5840 -14.3440 C.3 14 LYS -0.0143
- 199 NZ 8.9050 6.1140 -14.9890 N.4 14 LYS -0.3854
- 200 H 5.7646 5.4642 -19.4216 H 14 LYS 0.2747
- 201 HA 4.2431 4.6685 -16.9742 H 14 LYS 0.1426
- 202 HB2 5.0084 7.5169 -17.6584 H 14 LYS 0.0362
- 203 HB3 4.2584 6.9316 -16.1730 H 14 LYS 0.0362
- 204 HG2 7.1285 6.5554 -17.0664 H 14 LYS 0.0103
- 205 HG3 6.5364 7.5441 -15.7177 H 14 LYS 0.0103
- 206 HD2 5.5890 5.3087 -14.7976 H 14 LYS 0.0621
- 207 HD3 6.6969 4.5388 -15.9469 H 14 LYS 0.0621
- 208 HE2 7.3487 6.2732 -13.5590 H 14 LYS 0.1135
- 209 HE3 7.8748 4.6119 -13.9001 H 14 LYS 0.1135
- 210 HZ1 9.2914 6.8531 -14.4193 H 14 LYS 0.3400
- 211 HZ2 9.5812 5.3691 -15.0777 H 14 LYS 0.3400
- 212 HZ3 8.6815 6.4766 -15.9048 H 14 LYS 0.3400
- 213 N 2.0900 5.7490 -17.8120 N.am 15 ARG -0.3479
- 214 CA 0.8670 6.3310 -18.3550 C.3 15 ARG -0.2637
- 215 C 0.1020 7.1030 -17.2840 C.2 15 ARG 0.7341
- 216 O 0.2890 6.8940 -16.0750 O.2 15 ARG -0.5894
- 217 CB -0.0640 5.2590 -18.9300 C.3 15 ARG -0.0007
- 218 CG 0.5070 4.5920 -20.1450 C.3 15 ARG 0.0390
- 219 CD -0.5360 3.8030 -20.9120 C.3 15 ARG 0.0486
- 220 NE -1.0890 2.7510 -20.0730 N.pl3 15 ARG -0.5295
- 221 CZ -1.9360 1.8200 -20.4830 C.cat 15 ARG 0.8076
- 222 NH1 -2.3480 1.7880 -21.7400 N.pl3 15 ARG -0.8627
- 223 NH2 -2.3940 0.9400 -19.6080 N.pl3 15 ARG -0.8627
- 224 H 2.0627 5.2767 -16.9196 H 15 ARG 0.2747
- 225 HA 1.1365 7.0213 -19.1543 H 15 ARG 0.1560
- 226 HB2 -1.0102 5.7273 -19.2011 H 15 ARG 0.0327
- 227 HB3 -0.2489 4.5040 -18.1658 H 15 ARG 0.0327
- 228 HG2 0.9214 5.3565 -20.8023 H 15 ARG 0.0285
- 229 HG3 1.3062 3.9178 -19.8370 H 15 ARG 0.0285
- 230 HD2 -0.0735 3.3557 -21.7918 H 15 ARG 0.0687
- 231 HD3 -1.3366 4.4727 -21.2260 H 15 ARG 0.0687
- 232 HE -0.8051 2.7293 -19.1040 H 15 ARG 0.3456
- 233 HH11 -2.0057 2.4704 -22.4012 H 15 ARG 0.4478
- 234 HH12 -3.0048 1.0811 -22.0383 H 15 ARG 0.4478
- 235 HH21 -2.0866 0.9768 -18.6466 H 15 ARG 0.4478
- 236 HH22 -3.0511 0.2313 -19.9013 H 15 ARG 0.4478
- 237 N -0.7180 8.0320 -17.7760 N.am 16 GLN -0.4157
- 238 CA -1.7670 8.6610 -16.9930 C.3 16 GLN -0.0031
- 239 C -3.0500 8.2530 -17.6890 C.2 16 GLN 0.5973
- 240 O -3.2840 8.6470 -18.8510 O.2 16 GLN -0.5679
- 241 CB -1.6320 10.1790 -17.0370 C.3 16 GLN -0.0036
- 242 CG -0.8230 10.7520 -15.8970 C.3 16 GLN -0.0645
- 243 CD -1.1590 12.2010 -15.6310 C.2 16 GLN 0.6951
- 244 OE1 -1.7310 12.5310 -14.5950 O.2 16 GLN -0.6086
- 245 NE2 -0.8180 13.0700 -16.5700 N.am 16 GLN -0.9407
- 246 H -0.6042 8.3118 -18.7398 H 16 GLN 0.2719
- 247 HA -1.7523 8.3002 -15.9646 H 16 GLN 0.0850
- 248 HB2 -2.6308 10.6140 -17.0022 H 16 GLN 0.0171
- 249 HB3 -1.1598 10.4614 -17.9780 H 16 GLN 0.0171
- 250 HG2 -1.0271 10.1733 -14.9961 H 16 GLN 0.0352
- 251 HG3 0.2369 10.6717 -16.1382 H 16 GLN 0.0352
- 252 HE21 -0.3532 12.7514 -17.4082 H 16 GLN 0.4251
- 253 HE22 -1.0227 14.0515 -16.4481 H 16 GLN 0.4251
- 254 N -3.8370 7.4200 -17.0120 N.am 17 THR -0.4157
- 255 CA -5.0810 6.9120 -17.5630 C.3 17 THR -0.0389
- 256 C -6.2230 7.2120 -16.6160 C.2 17 THR 0.5973
- 257 O -5.9840 7.4890 -15.4290 O.2 17 THR -0.5679
- 258 CB -5.0140 5.3810 -17.6880 C.3 17 THR 0.3654
- 259 OG1 -4.9840 4.7800 -16.3830 O.3 17 THR -0.6761
- 260 CG2 -3.8070 4.9740 -18.5280 C.3 17 THR -0.2438
- 261 H -3.5599 7.1317 -16.0845 H 17 THR 0.2719
- 262 HA -5.2722 7.3612 -18.5375 H 17 THR 0.1007
- 263 HB -5.9149 5.0412 -18.1990 H 17 THR 0.0043
- 264 HG1 -5.8596 4.4559 -16.1597 H 17 THR 0.4102
- 265 HG21 -3.7701 3.8877 -18.6095 H 17 THR 0.0642
- 266 HG22 -3.8936 5.4100 -19.5232 H 17 THR 0.0642
- 267 HG23 -2.8949 5.3338 -18.0518 H 17 THR 0.0642
- 268 N -7.4610 7.1200 -17.1030 N.am 18 ASN -0.4157
- 269 CA -8.6190 7.3900 -16.2390 C.3 18 ASN 0.0143
- 270 C -8.7080 6.4250 -15.0710 C.2 18 ASN 0.5973
- 271 O -9.0610 6.8410 -13.9930 O.2 18 ASN -0.5679
- 272 CB -9.9470 7.4870 -17.0100 C.3 18 ASN -0.2041
- 273 CG -10.4100 6.1580 -17.5740 C.2 18 ASN 0.7130
- 274 OD1 -9.7460 5.5570 -18.4120 O.2 18 ASN -0.5931
- 275 ND2 -11.5830 5.7150 -17.1460 N.am 18 ASN -0.9191
- 276 H -7.6035 6.8637 -18.0695 H 18 ASN 0.2719
- 277 HA -8.4489 8.3752 -15.8048 H 18 ASN 0.1048
- 278 HB2 -10.7141 7.8614 -16.3322 H 18 ASN 0.0797
- 279 HB3 -9.8266 8.1945 -17.8304 H 18 ASN 0.0797
- 280 HD21 -12.1072 6.2483 -16.4671 H 18 ASN 0.4196
- 281 HD22 -11.9530 4.8439 -17.4986 H 18 ASN 0.4196
- 282 N -8.3150 5.1730 -15.2540 N.am 19 GLN -0.4157
- 283 CA -8.3200 4.2400 -14.1220 C.3 19 GLN -0.0031
- 284 C -7.2790 4.5960 -13.0690 C.2 19 GLN 0.5973
- 285 O -7.5490 4.5020 -11.8700 O.2 19 GLN -0.5679
- 286 CB -8.1350 2.8110 -14.5980 C.3 19 GLN -0.0036
- 287 CG -9.3120 2.3040 -15.4150 C.3 19 GLN -0.0645
- 288 CD -9.1830 0.8410 -15.7490 C.2 19 GLN 0.6951
- 289 OE1 -8.0690 0.3180 -15.8500 O.2 19 GLN -0.6086
- 290 NE2 -10.3300 0.1660 -15.9620 N.am 19 GLN -0.9407
- 291 H -8.0139 4.8630 -16.1669 H 19 GLN 0.2719
- 292 HA -9.2999 4.3037 -13.6489 H 19 GLN 0.0850
- 293 HB2 -8.0131 2.1672 -13.7269 H 19 GLN 0.0171
- 294 HB3 -7.2326 2.7557 -15.2069 H 19 GLN 0.0171
- 295 HG2 -10.2274 2.4541 -14.8426 H 19 GLN 0.0352
- 296 HG3 -9.3742 2.8757 -16.3410 H 19 GLN 0.0352
- 297 HE21 -11.2178 0.6406 -15.8807 H 19 GLN 0.4251
- 298 HE22 -10.3017 -0.8144 -16.2029 H 19 GLN 0.4251
- 299 N -6.0950 5.0200 -13.5000 N.am 20 LEU -0.4157
- 300 CA -5.0320 5.4260 -12.5760 C.3 20 LEU -0.0518
- 301 C -5.4320 6.6940 -11.8260 C.2 20 LEU 0.5973
- 302 O -5.1690 6.8290 -10.6460 O.2 20 LEU -0.5679
- 303 CB -3.6760 5.5490 -13.2770 C.3 20 LEU -0.1102
- 304 CG -3.0060 4.1830 -13.4800 C.3 20 LEU 0.3531
- 305 CD1 -1.9410 4.2950 -14.5670 C.3 20 LEU -0.4121
- 306 CD2 -2.4000 3.6160 -12.2040 C.3 20 LEU -0.4121
- 307 H -5.9227 5.0637 -14.4942 H 20 LEU 0.2719
- 308 HA -4.9359 4.6338 -11.8335 H 20 LEU 0.0922
- 309 HB2 -3.8247 6.0157 -14.2507 H 20 LEU 0.0457
- 310 HB3 -3.0212 6.1804 -12.6764 H 20 LEU 0.0457
- 311 HG -3.7675 3.4850 -13.8279 H 20 LEU -0.0361
- 312 HD21 -3.1709 3.5415 -11.4370 H 20 LEU 0.1000
- 313 HD22 -1.9910 2.6258 -12.4051 H 20 LEU 0.1000
- 314 HD23 -1.6038 4.2742 -11.8562 H 20 LEU 0.1000
- 315 HD11 -1.4650 3.3251 -14.7114 H 20 LEU 0.1000
- 316 HD12 -2.4064 4.6135 -15.4998 H 20 LEU 0.1000
- 317 HD13 -1.1909 5.0267 -14.2668 H 20 LEU 0.1000
- 318 N -6.0840 7.6160 -12.5380 N.am 21 GLN -0.4157
- 319 CA -6.5830 8.8360 -11.9020 C.3 21 GLN -0.0031
- 320 C -7.5960 8.4890 -10.8020 C.2 21 GLN 0.5973
- 321 O -7.5670 9.0750 -9.7110 O.2 21 GLN -0.5679
- 322 CB -7.2150 9.7760 -12.9330 C.3 21 GLN -0.0036
- 323 CG -7.8780 11.0140 -12.3200 C.3 21 GLN -0.0645
- 324 CD -8.6100 11.8740 -13.3320 C.2 21 GLN 0.6951
- 325 OE1 -8.0120 12.4490 -14.2380 O.2 21 GLN -0.6086
- 326 NE2 -9.9220 11.9860 -13.1570 N.am 21 GLN -0.9407
- 327 H -6.2345 7.4701 -13.5260 H 21 GLN 0.2719
- 328 HA -5.7401 9.3509 -11.4409 H 21 GLN 0.0850
- 329 HB2 -7.9719 9.2197 -13.4859 H 21 GLN 0.0171
- 330 HB3 -6.4422 10.1018 -13.6293 H 21 GLN 0.0171
- 331 HG2 -8.5933 10.6843 -11.5665 H 21 GLN 0.0352
- 332 HG3 -7.1115 11.6185 -11.8352 H 21 GLN 0.0352
- 333 HE21 -10.3724 11.5042 -12.3921 H 21 GLN 0.4251
- 334 HE22 -10.4692 12.5529 -13.7889 H 21 GLN 0.4251
- 335 N -8.4680 7.5140 -11.0680 N.am 22 TYR -0.4157
- 336 CA -9.4310 7.0240 -10.0670 C.3 22 TYR -0.0014
- 337 C -8.7110 6.3910 -8.8770 C.2 22 TYR 0.5973
- 338 O -9.0980 6.5900 -7.7110 O.2 22 TYR -0.5679
- 339 CB -10.3480 6.0220 -10.7540 C.3 22 TYR -0.0152
- 340 CG -11.3890 5.3770 -9.8650 C.ar 22 TYR -0.0011
- 341 CD1 -12.6470 5.9640 -9.6850 C.ar 22 TYR -0.1906
- 342 CD2 -11.1490 4.1540 -9.2440 C.ar 22 TYR -0.1906
- 343 CE1 -13.6240 5.3680 -8.9050 C.ar 22 TYR -0.2341
- 344 CE2 -12.1380 3.5560 -8.4640 C.ar 22 TYR -0.2341
- 345 CZ -13.3560 4.1770 -8.2790 C.ar 22 TYR 0.3226
- 346 OH -14.3510 3.5930 -7.5230 O.3 22 TYR -0.5579
- 347 H -8.4674 7.0976 -11.9882 H 22 TYR 0.2719
- 348 HA -10.0287 7.8635 -9.7119 H 22 TYR 0.0876
- 349 HB2 -10.8686 6.5403 -11.5593 H 22 TYR 0.0295
- 350 HB3 -9.7330 5.2354 -11.1913 H 22 TYR 0.0295
- 351 HD1 -12.8613 6.9064 -10.1670 H 22 TYR 0.1699
- 352 HD2 -10.1931 3.6667 -9.3670 H 22 TYR 0.1699
- 353 HE1 -14.5899 5.8374 -8.7904 H 22 TYR 0.1656
- 354 HE2 -11.9490 2.5988 -8.0009 H 22 TYR 0.1656
- 355 HH -14.7524 2.8769 -8.0206 H 22 TYR 0.3992
- 356 N -7.6520 5.6230 -9.1620 N.am 23 LEU -0.4157
- 357 CA -6.8910 5.0140 -8.0750 C.3 23 LEU -0.0518
- 358 C -6.2950 6.0590 -7.1430 C.2 23 LEU 0.5973
- 359 O -6.1590 5.7710 -5.9390 O.2 23 LEU -0.5679
- 360 CB -5.8140 4.0790 -8.6130 C.3 23 LEU -0.1102
- 361 CG -6.3580 2.7010 -8.9780 C.3 23 LEU 0.3531
- 362 CD1 -5.5140 1.9620 -9.9800 C.3 23 LEU -0.4121
- 363 CD2 -6.4740 1.8390 -7.7140 C.3 23 LEU -0.4121
- 364 H -7.3814 5.4660 -10.1223 H 23 LEU 0.2719
- 365 HA -7.5843 4.4108 -7.4888 H 23 LEU 0.0922
- 366 HB2 -5.3763 4.5281 -9.5045 H 23 LEU 0.0457
- 367 HB3 -5.0368 3.9634 -7.8576 H 23 LEU 0.0457
- 368 HG -7.3557 2.8276 -9.3984 H 23 LEU -0.0361
- 369 HD11 -5.4195 2.5591 -10.8870 H 23 LEU 0.1000
- 370 HD12 -5.9861 1.0093 -10.2201 H 23 LEU 0.1000
- 371 HD13 -4.5249 1.7815 -9.5591 H 23 LEU 0.1000
- 372 HD21 -7.0832 2.3582 -6.9742 H 23 LEU 0.1000
- 373 HD22 -6.9413 0.8869 -7.9655 H 23 LEU 0.1000
- 374 HD23 -5.4800 1.6590 -7.3045 H 23 LEU 0.1000
- 375 N -5.9280 7.2480 -7.6380 N.am 24 LEU -0.4157
- 376 CA -5.4280 8.3100 -6.7780 C.3 24 LEU -0.0518
- 377 C -6.5870 9.0800 -6.1330 C.2 24 LEU 0.5973
- 378 O -6.6670 9.2180 -4.9010 O.2 24 LEU -0.5679
- 379 CB -4.5240 9.2850 -7.5670 C.3 24 LEU -0.1102
- 380 CG -3.9540 10.4760 -6.7680 C.3 24 LEU 0.3531
- 381 CD1 -3.1990 10.0390 -5.5150 C.3 24 LEU -0.4121
- 382 CD2 -3.0570 11.3080 -7.6780 C.3 24 LEU -0.4121
- 383 H -6.0000 7.4115 -8.6321 H 24 LEU 0.2719
- 384 HA -4.8335 7.8573 -5.9845 H 24 LEU 0.0922
- 385 HB2 -3.6828 8.7148 -7.9610 H 24 LEU 0.0457
- 386 HB3 -5.0955 9.6782 -8.4077 H 24 LEU 0.0457
- 387 HG -4.7897 11.1022 -6.4558 H 24 LEU -0.0361
- 388 HD21 -2.6519 12.1507 -7.1178 H 24 LEU 0.1000
- 389 HD22 -3.6395 11.6789 -8.5213 H 24 LEU 0.1000
- 390 HD23 -2.2386 10.6892 -8.0458 H 24 LEU 0.1000
- 391 HD11 -3.8586 9.4468 -4.8807 H 24 LEU 0.1000
- 392 HD12 -2.8634 10.9198 -4.9676 H 24 LEU 0.1000
- 393 HD13 -2.3356 9.4387 -5.8019 H 24 LEU 0.1000
- 394 N -7.4570 9.6280 -6.9780 N.am 25 ARG -0.3479
- 395 CA -8.4820 10.5610 -6.4850 C.3 25 ARG -0.2637
- 396 C -9.5590 9.9380 -5.6280 C.2 25 ARG 0.7341
- 397 O -10.1570 10.6310 -4.8000 O.2 25 ARG -0.5894
- 398 CB -9.1410 11.2860 -7.6550 C.3 25 ARG -0.0007
- 399 CG -8.2560 12.3340 -8.2650 C.3 25 ARG 0.0390
- 400 CD -8.9470 13.0080 -9.4210 C.3 25 ARG 0.0486
- 401 NE -7.9430 13.7380 -10.1640 N.pl3 25 ARG -0.5295
- 402 CZ -8.2050 14.6730 -11.0630 C.cat 25 ARG 0.8076
- 403 NH1 -9.4620 15.0000 -11.3180 N.pl3 25 ARG -0.8627
- 404 NH2 -7.2030 15.2790 -11.6910 N.pl3 25 ARG -0.8627
- 405 H -7.4134 9.4025 -7.9615 H 25 ARG 0.2747
- 406 HA -7.9757 11.3120 -5.8787 H 25 ARG 0.1560
- 407 HB2 -9.3915 10.5530 -8.4218 H 25 ARG 0.0327
- 408 HB3 -10.0588 11.7589 -7.3055 H 25 ARG 0.0327
- 409 HG2 -8.0128 13.0808 -7.5092 H 25 ARG 0.0285
- 410 HG3 -7.3366 11.8671 -8.6183 H 25 ARG 0.0285
- 411 HD2 -9.4136 12.2603 -10.0623 H 25 ARG 0.0687
- 412 HD3 -9.7038 13.6978 -9.0473 H 25 ARG 0.0687
- 413 HE -6.9737 13.5185 -9.9838 H 25 ARG 0.3456
- 414 HH11 -10.2139 14.5340 -10.8305 H 25 ARG 0.4478
- 415 HH12 -9.6693 15.7155 -12.0001 H 25 ARG 0.4478
- 416 HH21 -6.2483 15.0224 -11.4839 H 25 ARG 0.4478
- 417 HH22 -7.3960 15.9962 -12.3754 H 25 ARG 0.4478
- 418 N -9.8760 8.6780 -5.9010 N.am 26 VAL -0.4157
- 419 CA -10.9160 7.9320 -5.1590 C.3 26 VAL -0.0875
- 420 C -10.2810 6.9170 -4.2110 C.2 26 VAL 0.5973
- 421 O -10.4760 6.9870 -3.0020 O.2 26 VAL -0.5679
- 422 CB -11.9450 7.2590 -6.1010 C.3 26 VAL 0.2985
- 423 CG1 -12.9420 6.3900 -5.3040 C.3 26 VAL -0.3192
- 424 CG2 -12.7330 8.3210 -6.8530 C.3 26 VAL -0.3192
- 425 H -9.3854 8.2079 -6.6483 H 26 VAL 0.2719
- 426 HA -11.4585 8.6527 -4.5472 H 26 VAL 0.0969
- 427 HB -11.4164 6.6308 -6.8180 H 26 VAL -0.0297
- 428 HG11 -12.3974 5.6208 -4.7564 H 26 VAL 0.0791
- 429 HG12 -13.4892 7.0177 -4.6007 H 26 VAL 0.0791
- 430 HG13 -13.6436 5.9183 -5.9920 H 26 VAL 0.0791
- 431 HG21 -12.0471 8.9471 -7.4236 H 26 VAL 0.0791
- 432 HG22 -13.4353 7.8386 -7.5329 H 26 VAL 0.0791
- 433 HG23 -13.2817 8.9381 -6.1415 H 26 VAL 0.0791
- 434 N -9.4850 5.9820 -4.7130 N.am 27 VAL -0.4157
- 435 CA -9.0870 4.8640 -3.8600 C.3 27 VAL -0.0875
- 436 C -8.0690 5.2960 -2.8190 C.2 27 VAL 0.5973
- 437 O -8.2850 5.1070 -1.5980 O.2 27 VAL -0.5679
- 438 CB -8.5500 3.6640 -4.6850 C.3 27 VAL 0.2985
- 439 CG1 -8.1730 2.5200 -3.7750 C.3 27 VAL -0.3192
- 440 CG2 -9.5830 3.1840 -5.6710 C.3 27 VAL -0.3192
- 441 H -9.1599 6.0417 -5.6674 H 27 VAL 0.2719
- 442 HA -9.9759 4.5247 -3.3282 H 27 VAL 0.0969
- 443 HB -7.6635 3.9834 -5.2329 H 27 VAL -0.0297
- 444 HG11 -7.4253 2.8573 -3.0571 H 27 VAL 0.0791
- 445 HG12 -9.0582 2.1735 -3.2416 H 27 VAL 0.0791
- 446 HG13 -7.7637 1.7029 -4.3691 H 27 VAL 0.0791
- 447 HG21 -9.8622 4.0034 -6.3333 H 27 VAL 0.0791
- 448 HG22 -9.1697 2.3655 -6.2603 H 27 VAL 0.0791
- 449 HG23 -10.4645 2.8353 -5.1329 H 27 VAL 0.0791
- 450 N -6.9370 5.8310 -3.2530 N.am 28 LEU -0.4157
- 451 CA -5.9110 6.2300 -2.3140 C.3 28 LEU -0.0518
- 452 C -6.4400 7.2780 -1.3750 C.2 28 LEU 0.5973
- 453 O -6.2580 7.1710 -0.1620 O.2 28 LEU -0.5679
- 454 CB -4.6540 6.7440 -3.0440 C.3 28 LEU -0.1102
- 455 CG -3.4160 7.1270 -2.2360 C.3 28 LEU 0.3531
- 456 CD1 -3.5580 8.4480 -1.5510 C.3 28 LEU -0.4121
- 457 CD2 -2.9860 6.0570 -1.2600 C.3 28 LEU -0.4121
- 458 H -6.7897 5.9608 -4.2437 H 28 LEU 0.2719
- 459 HA -5.6297 5.3566 -1.7257 H 28 LEU 0.0922
- 460 HB2 -4.3490 5.9611 -3.7383 H 28 LEU 0.0457
- 461 HB3 -4.9461 7.6132 -3.6334 H 28 LEU 0.0457
- 462 HG -2.6017 7.2367 -2.9523 H 28 LEU -0.0361
- 463 HD11 -3.8683 9.2017 -2.2747 H 28 LEU 0.1000
- 464 HD12 -4.3079 8.3700 -0.7638 H 28 LEU 0.1000
- 465 HD13 -2.6015 8.7356 -1.1145 H 28 LEU 0.1000
- 466 HD21 -2.8897 5.1053 -1.7826 H 28 LEU 0.1000
- 467 HD22 -2.0257 6.3296 -0.8222 H 28 LEU 0.1000
- 468 HD23 -3.7320 5.9642 -0.4707 H 28 LEU 0.1000
- 469 N -7.1020 8.2960 -1.9020 N.am 29 LYS -0.3479
- 470 CA -7.5600 9.3600 -1.0130 C.3 29 LYS -0.2400
- 471 C -8.5580 8.8940 0.0380 C.2 29 LYS 0.7341
- 472 O -8.5120 9.3540 1.1900 O.2 29 LYS -0.5894
- 473 CB -8.0660 10.5580 -1.7980 C.3 29 LYS -0.0094
- 474 CG -6.9880 11.2830 -2.5980 C.3 29 LYS 0.0187
- 475 CD -5.6550 11.2930 -1.8960 C.3 29 LYS -0.0479
- 476 CE -5.5220 12.4900 -0.9880 C.3 29 LYS -0.0143
- 477 NZ -4.3520 12.2820 -0.1170 N.4 29 LYS -0.3854
- 478 H -7.2857 8.3358 -2.8943 H 29 LYS 0.2747
- 479 HA -6.6802 9.7019 -0.4679 H 29 LYS 0.1426
- 480 HB2 -8.8322 10.2127 -2.4921 H 29 LYS 0.0362
- 481 HB3 -8.5186 11.2647 -1.1024 H 29 LYS 0.0362
- 482 HG2 -7.3058 12.3132 -2.7585 H 29 LYS 0.0103
- 483 HG3 -6.8751 10.7928 -3.5650 H 29 LYS 0.0103
- 484 HD2 -5.5603 10.3844 -1.3014 H 29 LYS 0.0621
- 485 HD3 -4.8589 11.3182 -2.6401 H 29 LYS 0.0621
- 486 HE2 -5.3816 13.3913 -1.5847 H 29 LYS 0.1135
- 487 HE3 -6.4201 12.5897 -0.3784 H 29 LYS 0.1135
- 488 HZ1 -4.2458 13.0746 0.4999 H 29 LYS 0.3400
- 489 HZ2 -3.5227 12.1844 -0.6852 H 29 LYS 0.3400
- 490 HZ3 -4.4851 11.4442 0.4312 H 29 LYS 0.3400
- 491 N -9.4100 7.9420 -0.3150 N.am 30 THR -0.4157
- 492 CA -10.3900 7.4040 0.6210 C.3 30 THR -0.0389
- 493 C -9.6810 6.6810 1.7690 C.2 30 THR 0.5973
- 494 O -10.0260 6.8420 2.9530 O.2 30 THR -0.5679
- 495 CB -11.3790 6.4490 -0.0830 C.3 30 THR 0.3654
- 496 OG1 -12.2330 7.2100 -0.9470 O.3 30 THR -0.6761
- 497 CG2 -12.2870 5.7510 0.9030 C.3 30 THR -0.2438
- 498 H -9.3796 7.5797 -1.2573 H 30 THR 0.2719
- 499 HA -10.9567 8.2361 1.0389 H 30 THR 0.1007
- 500 HB -10.8282 5.7102 -0.6651 H 30 THR 0.0043
- 501 HG1 -12.7300 7.8455 -0.4266 H 30 THR 0.4102
- 502 HG21 -12.9665 5.0890 0.3663 H 30 THR 0.0642
- 503 HG22 -11.6857 5.1668 1.5996 H 30 THR 0.0642
- 504 HG23 -12.8634 6.4936 1.4548 H 30 THR 0.0642
- 505 N -8.7020 5.8500 1.4450 N.am 31 LEU -0.4157
- 506 CA -8.0180 5.0670 2.4510 C.3 31 LEU -0.0518
- 507 C -7.1160 5.9650 3.2770 C.2 31 LEU 0.5973
- 508 O -6.9970 5.7780 4.4880 O.2 31 LEU -0.5679
- 509 CB -7.2390 3.8950 1.8160 C.3 31 LEU -0.1102
- 510 CG -8.0420 2.5860 1.6350 C.3 31 LEU 0.3531
- 511 CD1 -9.2540 2.7230 0.7100 C.3 31 LEU -0.4121
- 512 CD2 -7.1120 1.5110 1.1390 C.3 31 LEU -0.4121
- 513 H -8.4277 5.7612 0.4770 H 31 LEU 0.2719
- 514 HA -8.7715 4.6461 3.1168 H 31 LEU 0.0922
- 515 HB2 -6.8919 4.2151 0.8336 H 31 LEU 0.0457
- 516 HB3 -6.3687 3.6827 2.4370 H 31 LEU 0.0457
- 517 HG -8.4065 2.2822 2.6163 H 31 LEU -0.0361
- 518 HD21 -7.6669 0.5821 1.0073 H 31 LEU 0.1000
- 519 HD22 -6.6815 1.8151 0.1849 H 31 LEU 0.1000
- 520 HD23 -6.3138 1.3576 1.8653 H 31 LEU 0.1000
- 521 HD11 -9.9129 3.5052 1.0870 H 31 LEU 0.1000
- 522 HD12 -9.7948 1.7772 0.6776 H 31 LEU 0.1000
- 523 HD13 -8.9176 2.9837 -0.2935 H 31 LEU 0.1000
- 524 N -6.5110 6.9650 2.6490 N.am 32 TRP -0.4157
- 525 CA -5.5040 7.8100 3.3070 C.3 32 TRP -0.0275
- 526 C -6.0940 8.6240 4.4360 C.2 32 TRP 0.5973
- 527 O -5.4390 8.8420 5.4330 O.2 32 TRP -0.5679
- 528 CB -4.8800 8.7590 2.2850 C.3 32 TRP -0.0050
- 529 CG -3.6930 9.5310 2.8000 C.ar 32 TRP -0.1415
- 530 CD1 -3.6980 10.7760 3.3900 C.ar 32 TRP -0.1638
- 531 CD2 -2.3230 9.1040 2.7900 C.ar 32 TRP 0.1243
- 532 NE1 -2.4200 11.1490 3.7260 N.ar 32 TRP -0.3418
- 533 CE2 -1.5550 10.1410 3.3790 C.ar 32 TRP 0.1380
- 534 CE3 -1.6650 7.9460 2.3310 C.ar 32 TRP -0.2387
- 535 CZ2 -0.1520 10.0520 3.5210 C.ar 32 TRP -0.2601
- 536 CZ3 -0.2790 7.8690 2.4580 C.ar 32 TRP -0.1972
- 537 CH2 0.4600 8.9260 3.0420 C.ar 32 TRP -0.1134
- 538 H -6.7505 7.1521 1.6858 H 32 TRP 0.2719
- 539 HA -4.7208 7.1688 3.7114 H 32 TRP 0.1123
- 540 HB2 -4.5579 8.1711 1.4255 H 32 TRP 0.0339
- 541 HB3 -5.6409 9.4674 1.9573 H 32 TRP 0.0339
- 542 HD1 -4.5810 11.3732 3.5634 H 32 TRP 0.2062
- 543 HE3 -2.2234 7.1339 1.8894 H 32 TRP 0.1700
- 544 HZ2 0.4155 10.8424 3.9896 H 32 TRP 0.1572
- 545 HZ3 0.2391 6.9894 2.1055 H 32 TRP 0.1447
- 546 HH2 1.5344 8.8413 3.1112 H 32 TRP 0.1417
- 547 HE1 -2.1586 12.0235 4.1585 H 32 TRP 0.3412
- 548 N -7.3460 9.0610 4.2730 N.am 33 LYS -0.3479
- 549 CA -8.0000 9.9230 5.2420 C.3 33 LYS -0.2400
- 550 C -8.6750 9.1490 6.3650 C.2 33 LYS 0.7341
- 551 O -9.1180 9.7400 7.3290 O.2 33 LYS -0.5894
- 552 CB -9.0550 10.7930 4.5250 C.3 33 LYS -0.0094
- 553 CG -10.3050 10.0150 4.0750 C.3 33 LYS 0.0187
- 554 CD -11.2350 10.8990 3.2520 C.3 33 LYS -0.0479
- 555 CE -12.5400 10.1940 2.9300 C.3 33 LYS -0.0143
- 556 NZ -13.3260 11.0080 1.9530 N.4 33 LYS -0.3854
- 557 H -7.8557 8.7821 3.4468 H 33 LYS 0.2747
- 558 HA -7.2497 10.5815 5.6796 H 33 LYS 0.1426
- 559 HB2 -9.3697 11.5824 5.2075 H 33 LYS 0.0362
- 560 HB3 -8.5942 11.2508 3.6497 H 33 LYS 0.0362
- 561 HG2 -9.9952 9.1634 3.4693 H 33 LYS 0.0103
- 562 HG3 -10.8385 9.6542 4.9544 H 33 LYS 0.0103
- 563 HD2 -10.7370 11.1635 2.3192 H 33 LYS 0.0621
- 564 HD3 -11.4500 11.8091 3.8120 H 33 LYS 0.0621
- 565 HE2 -12.3263 9.2165 2.4976 H 33 LYS 0.1135
- 566 HE3 -13.1189 10.0671 3.8448 H 33 LYS 0.1135
- 567 HZ1 -14.1933 10.5357 1.7414 H 33 LYS 0.3400
- 568 HZ2 -12.7906 11.1245 1.1045 H 33 LYS 0.3400
- 569 HZ3 -13.5248 11.9140 2.3527 H 33 LYS 0.3400
- 570 N -8.7390 7.8350 6.2550 N.am 34 HIS -0.4157
- 571 CA -9.4350 7.0060 7.2260 C.3 34 HIS -0.0581
- 572 C -8.7510 7.0490 8.6100 C.2 34 HIS 0.5973
- 573 O -7.5090 7.1970 8.7160 O.2 34 HIS -0.5679
- 574 CB -9.4380 5.5810 6.6940 C.3 34 HIS -0.0074
- 575 CG -10.3850 4.6640 7.4000 C.ar 34 HIS 0.1868
- 576 ND1 -10.0760 4.0330 8.5860 N.ar 34 HIS -0.5432
- 577 CD2 -11.6160 4.2320 7.0480 C.ar 34 HIS -0.2207
- 578 CE1 -11.0960 3.2700 8.9420 C.ar 34 HIS 0.1635
- 579 NE2 -12.0410 3.3690 8.0210 N.ar 34 HIS -0.2795
- 580 H -8.2885 7.3896 5.4684 H 34 HIS 0.2719
- 581 HA -10.4632 7.3545 7.3233 H 34 HIS 0.1360
- 582 HB2 -9.7134 5.6106 5.6398 H 34 HIS 0.0367
- 583 HB3 -8.4302 5.1747 6.7798 H 34 HIS 0.0367
- 584 HD2 -12.1638 4.5158 6.1615 H 34 HIS 0.1862
- 585 HE1 -11.1489 2.6664 9.8360 H 34 HIS 0.1435
- 586 HE2 -12.9287 2.8874 8.0341 H 34 HIS 0.3339
- 587 N -9.5430 6.9010 9.6660 N.am 35 GLN -0.4157
- 588 CA -8.9760 6.8980 11.0270 C.3 35 GLN -0.0031
- 589 C -7.9690 5.7640 11.2660 C.2 35 GLN 0.5973
- 590 O -7.1930 5.8580 12.2040 O.2 35 GLN -0.5679
- 591 CB -10.0870 6.8470 12.0880 C.3 35 GLN -0.0036
- 592 CG -10.8080 5.5020 12.1170 C.3 35 GLN -0.0645
- 593 CD -11.9740 5.3960 13.0710 C.2 35 GLN 0.6951
- 594 OE1 -12.2670 6.3090 13.8420 O.2 35 GLN -0.6086
- 595 NE2 -12.6470 4.2530 13.0240 N.am 35 GLN -0.9407
- 596 H -10.5384 6.7900 9.5360 H 35 GLN 0.2719
- 597 HA -8.4430 7.8395 11.1593 H 35 GLN 0.0850
- 598 HB2 -9.6432 7.0265 13.0672 H 35 GLN 0.0171
- 599 HB3 -10.8125 7.6331 11.8788 H 35 GLN 0.0171
- 600 HG2 -10.0801 4.7395 12.3943 H 35 GLN 0.0352
- 601 HG3 -11.1670 5.2837 11.1112 H 35 GLN 0.0352
- 602 HE21 -12.3684 3.5292 12.3770 H 35 GLN 0.4251
- 603 HE22 -13.4377 4.1070 13.6352 H 35 GLN 0.4251
- 604 N -8.0060 4.7080 10.4590 N.am 36 PHE -0.4157
- 605 CA -7.0760 3.5920 10.6370 C.3 36 PHE -0.0024
- 606 C -5.9140 3.6140 9.6550 C.2 36 PHE 0.5973
- 607 O -5.1790 2.6260 9.5590 O.2 36 PHE -0.5679
- 608 CB -7.7960 2.2410 10.5240 C.3 36 PHE -0.0343
- 609 CG -8.8050 1.9660 11.6040 C.ar 36 PHE 0.0118
- 610 CD1 -8.7400 2.5640 12.8740 C.ar 36 PHE -0.1256
- 611 CD2 -9.8010 1.0210 11.3670 C.ar 36 PHE -0.1256
- 612 CE1 -9.6750 2.2340 13.8710 C.ar 36 PHE -0.1704
- 613 CE2 -10.7400 0.7210 12.3270 C.ar 36 PHE -0.1704
- 614 CZ -10.6880 1.3240 13.5770 C.ar 36 PHE -0.1072
- 615 H -8.6856 4.6755 9.7125 H 36 PHE 0.2719
- 616 HA -6.6614 3.6634 11.6425 H 36 PHE 0.0978
- 617 HB2 -8.3119 2.2123 9.5643 H 36 PHE 0.0295
- 618 HB3 -7.0483 1.4480 10.5389 H 36 PHE 0.0295
- 619 HD1 -7.9640 3.2844 13.0865 H 36 PHE 0.1330
- 620 HD2 -9.8366 0.5153 10.4134 H 36 PHE 0.1330
- 621 HE1 -9.6087 2.6803 14.8522 H 36 PHE 0.1430
- 622 HE2 -11.5235 0.0111 12.1067 H 36 PHE 0.1430
- 623 HZ -11.4335 1.0872 14.3217 H 36 PHE 0.1297
- 624 N -5.7560 4.7030 8.8990 N.am 37 ALA -0.4157
- 625 CA -4.6850 4.7450 7.8990 C.3 37 ALA 0.0337
- 626 C -3.2770 4.8140 8.4520 C.2 37 ALA 0.5973
- 627 O -2.3410 4.3630 7.7890 O.2 37 ALA -0.5679
- 628 CB -4.8840 5.9240 6.9820 C.3 37 ALA -0.1825
- 629 H -6.3720 5.4948 9.0156 H 37 ALA 0.2719
- 630 HA -4.7597 3.8402 7.2958 H 37 ALA 0.0823
- 631 HB1 -4.0842 5.9483 6.2418 H 37 ALA 0.0603
- 632 HB2 -4.8669 6.8446 7.5653 H 37 ALA 0.0603
- 633 HB3 -5.8449 5.8324 6.4757 H 37 ALA 0.0603
- 634 N -3.0900 5.4040 9.6390 N.am 38 TRP -0.4157
- 635 CA -1.7530 5.7940 10.0750 C.3 38 TRP -0.0275
- 636 C -0.6610 4.7030 10.0660 C.2 38 TRP 0.5973
- 637 O 0.4670 5.0170 9.6840 O.2 38 TRP -0.5679
- 638 CB -1.8080 6.5530 11.4070 C.3 38 TRP -0.0050
- 639 CG -2.4320 5.7760 12.5630 C.ar 38 TRP -0.1415
- 640 CD1 -3.7650 5.7420 12.9160 C.ar 38 TRP -0.1638
- 641 CD2 -1.7450 4.9560 13.5260 C.ar 38 TRP 0.1243
- 642 NE1 -3.9430 4.9250 14.0050 N.ar 38 TRP -0.3418
- 643 CE2 -2.7300 4.4270 14.4010 C.ar 38 TRP 0.1380
- 644 CE3 -0.4010 4.5910 13.7190 C.ar 38 TRP -0.2387
- 645 CZ2 -2.3990 3.5980 15.4950 C.ar 38 TRP -0.2601
- 646 CZ3 -0.1000 3.7290 14.7990 C.ar 38 TRP -0.1972
- 647 CH2 -1.0870 3.2390 15.6460 C.ar 38 TRP -0.1134
- 648 H -3.8827 5.5811 10.2393 H 38 TRP 0.2719
- 649 HA -1.4215 6.5311 9.3437 H 38 TRP 0.1123
- 650 HB2 -0.7888 6.8179 11.6881 H 38 TRP 0.0339
- 651 HB3 -2.3767 7.4711 11.2595 H 38 TRP 0.0339
- 652 HD1 -4.5533 6.2794 12.4099 H 38 TRP 0.2062
- 653 HE3 0.3759 4.9569 13.0641 H 38 TRP 0.1700
- 654 HZ2 -3.1546 3.2591 16.1883 H 38 TRP 0.1572
- 655 HZ3 0.9272 3.4430 14.9707 H 38 TRP 0.1447
- 656 HH2 -0.8128 2.5605 16.4402 H 38 TRP 0.1417
- 657 HE1 -4.8293 4.7229 14.4451 H 38 TRP 0.3412
- 658 N -0.9710 3.4320 10.4050 N.am 39 PRO -0.2548
- 659 CA 0.1160 2.4280 10.3530 C.3 39 PRO -0.0266
- 660 C 0.5750 2.1110 8.9220 C.2 39 PRO 0.5896
- 661 O 1.6120 1.4800 8.7540 O.2 39 PRO -0.5748
- 662 CB -0.5440 1.1790 10.9550 C.3 39 PRO -0.0070
- 663 CG -1.7180 1.6930 11.7350 C.3 39 PRO 0.0189
- 664 CD -2.2290 2.8460 10.9220 C.3 39 PRO 0.0192
- 665 HA 0.9606 2.7466 10.9640 H 39 PRO 0.0641
- 666 HB2 0.1524 0.6575 11.6116 H 39 PRO 0.0253
- 667 HB3 -0.8826 0.5132 10.1612 H 39 PRO 0.0253
- 668 HG2 -2.4824 0.9223 11.8343 H 39 PRO 0.0213
- 669 HG3 -1.3974 2.0365 12.7185 H 39 PRO 0.0213
- 670 HD2 -2.8713 2.5053 10.1099 H 39 PRO 0.0391
- 671 HD3 -2.7550 3.5605 11.5551 H 39 PRO 0.0391
- 672 N -0.1910 2.5640 7.9400 N.am 40 PHE -0.4157
- 673 CA -0.0040 2.1990 6.5380 C.3 40 PHE -0.0024
- 674 C 0.4330 3.3580 5.6740 C.2 40 PHE 0.5973
- 675 O 0.5800 3.1970 4.4480 O.2 40 PHE -0.5679
- 676 CB -1.2980 1.6010 5.9930 C.3 40 PHE -0.0343
- 677 CG -1.7850 0.4320 6.7990 C.ar 40 PHE 0.0118
- 678 CD1 -1.1860 -0.8180 6.6830 C.ar 40 PHE -0.1256
- 679 CD2 -2.8410 0.5970 7.7000 C.ar 40 PHE -0.1256
- 680 CE1 -1.6210 -1.9010 7.4490 C.ar 40 PHE -0.1704
- 681 CE2 -3.2540 -0.4630 8.4750 C.ar 40 PHE -0.1704
- 682 CZ -2.6730 -1.7090 8.3500 C.ar 40 PHE -0.1072
- 683 H -0.9441 3.1952 8.1734 H 40 PHE 0.2719
- 684 HA 0.7688 1.4319 6.4894 H 40 PHE 0.0978
- 685 HB2 -2.0677 2.3728 5.9995 H 40 PHE 0.0295
- 686 HB3 -1.1318 1.2768 4.9657 H 40 PHE 0.0295
- 687 HD1 -0.3702 -0.9531 5.9883 H 40 PHE 0.1330
- 688 HD2 -3.3321 1.5548 7.7879 H 40 PHE 0.1330
- 689 HE1 -1.1536 -2.8693 7.3476 H 40 PHE 0.1430
- 690 HE2 -4.0468 -0.3173 9.1938 H 40 PHE 0.1430
- 691 HZ -3.0306 -2.5346 8.9474 H 40 PHE 0.1297
- 692 N 0.6920 4.5060 6.2870 N.am 41 GLN -0.4157
- 693 CA 1.0260 5.7190 5.5400 C.3 41 GLN -0.0031
- 694 C 2.4960 5.8780 5.1630 C.2 41 GLN 0.5973
- 695 O 2.8810 6.8520 4.5330 O.2 41 GLN -0.5679
- 696 CB 0.5120 6.9830 6.2560 C.3 41 GLN -0.0036
- 697 CG -1.0080 7.1400 6.1360 C.3 41 GLN -0.0645
- 698 CD -1.5370 8.2710 6.9700 C.2 41 GLN 0.6951
- 699 OE1 -1.0260 8.5550 8.0470 O.2 41 GLN -0.6086
- 700 NE2 -2.6190 8.8850 6.5040 N.am 41 GLN -0.9407
- 701 H 0.6577 4.5435 7.2957 H 41 GLN 0.2719
- 702 HA 0.4767 5.6578 4.6005 H 41 GLN 0.0850
- 703 HB2 0.9908 7.8562 5.8130 H 41 GLN 0.0171
- 704 HB3 0.7810 6.9276 7.3108 H 41 GLN 0.0171
- 705 HG2 -1.2584 7.3288 5.0921 H 41 GLN 0.0352
- 706 HG3 -1.4858 6.2129 6.4527 H 41 GLN 0.0352
- 707 HE21 -3.0213 8.6001 5.6225 H 41 GLN 0.4251
- 708 HE22 -3.0394 9.6369 7.0313 H 41 GLN 0.4251
- 709 N 3.3390 4.9280 5.5600 N.am 42 GLN -0.4157
- 710 CA 4.7700 4.9690 5.2970 C.3 42 GLN -0.0031
- 711 C 5.3100 3.5540 5.4220 C.2 42 GLN 0.5973
- 712 O 4.6720 2.6860 6.0260 O.2 42 GLN -0.5679
- 713 CB 5.4680 5.8800 6.3280 C.3 42 GLN -0.0036
- 714 CG 5.2820 5.4810 7.8010 C.3 42 GLN -0.0645
- 715 CD 3.8760 5.7500 8.3230 C.2 42 GLN 0.6951
- 716 OE1 3.3510 6.8510 8.1470 O.2 42 GLN -0.6086
- 717 NE2 3.2330 4.7280 8.9300 N.am 42 GLN -0.9407
- 718 H 2.9673 4.1390 6.0693 H 42 GLN 0.2719
- 719 HA 4.9498 5.3454 4.2900 H 42 GLN 0.0850
- 720 HB2 5.0768 6.8896 6.2023 H 42 GLN 0.0171
- 721 HB3 6.5354 5.8945 6.1075 H 42 GLN 0.0171
- 722 HG2 5.4902 4.4157 7.9001 H 42 GLN 0.0352
- 723 HG3 5.9955 6.0371 8.4090 H 42 GLN 0.0352
- 724 HE21 3.6929 3.8354 9.0387 H 42 GLN 0.4251
- 725 HE22 2.2925 4.8569 9.2749 H 42 GLN 0.4251
- 726 N 6.4930 3.2950 4.8720 N.am 43 PRO -0.2548
- 727 CA 7.1030 1.9720 5.0540 C.3 43 PRO -0.0266
- 728 C 7.1910 1.6080 6.5320 C.2 43 PRO 0.5896
- 729 O 7.4070 2.4660 7.3790 O.2 43 PRO -0.5748
- 730 CB 8.5220 2.1540 4.4860 C.3 43 PRO -0.0070
- 731 CG 8.3390 3.1990 3.4270 C.3 43 PRO 0.0189
- 732 CD 7.2820 4.1420 3.9650 C.3 43 PRO 0.0192
- 733 HA 6.5556 1.2111 4.4976 H 43 PRO 0.0641
- 734 HB2 9.2103 2.4974 5.2582 H 43 PRO 0.0253
- 735 HB3 8.8781 1.2230 4.0450 H 43 PRO 0.0253
- 736 HG2 9.2732 3.7333 3.2542 H 43 PRO 0.0213
- 737 HG3 7.9940 2.7382 2.5014 H 43 PRO 0.0213
- 738 HD2 6.6613 4.5318 3.1582 H 43 PRO 0.0391
- 739 HD3 7.7468 4.9595 4.5162 H 43 PRO 0.0391
- 740 N 7.0820 0.3200 6.8190 N.am 44 VAL -0.4157
- 741 CA 7.2400 -0.1620 8.1840 C.3 44 VAL -0.0875
- 742 C 8.6530 0.1360 8.6740 C.2 44 VAL 0.5973
- 743 O 9.6270 -0.2880 8.0630 O.2 44 VAL -0.5679
- 744 CB 6.9100 -1.6620 8.2480 C.3 44 VAL 0.2985
- 745 CG1 7.2460 -2.2150 9.6190 C.3 44 VAL -0.3192
- 746 CG2 5.4340 -1.8840 7.9460 C.3 44 VAL -0.3192
- 747 H 6.8861 -0.3389 6.0791 H 44 VAL 0.2719
- 748 HA 6.5353 0.3725 8.8211 H 44 VAL 0.0969
- 749 HB 7.5056 -2.1863 7.5007 H 44 VAL -0.0297
- 750 HG11 8.3034 -2.0524 9.8278 H 44 VAL 0.0791
- 751 HG12 7.0314 -3.2834 9.6421 H 44 VAL 0.0791
- 752 HG13 6.6445 -1.7072 10.3730 H 44 VAL 0.0791
- 753 HG21 5.2003 -1.4840 6.9593 H 44 VAL 0.0791
- 754 HG22 5.2159 -2.9518 7.9659 H 44 VAL 0.0791
- 755 HG23 4.8291 -1.3756 8.6968 H 44 VAL 0.0791
- 756 N 8.7600 0.8680 9.7820 N.am 45 ASP -0.5163
- 757 CA 10.0380 1.1530 10.4030 C.3 45 ASP 0.0381
- 758 C 10.2290 0.1220 11.4890 C.2 45 ASP 0.5366
- 759 O 9.7440 0.2620 12.6230 O.2 45 ASP -0.5819
- 760 CB 10.0830 2.5990 10.9300 C.3 45 ASP -0.0303
- 761 CG 11.4140 2.9960 11.4940 C.2 45 ASP 0.7994
- 762 OD1 12.2150 2.1220 11.8470 O.co2 45 ASP -0.8014
- 763 OD2 11.6730 4.2230 11.6390 O.co2 45 ASP -0.8014
- 764 H 7.9203 1.2376 10.2043 H 45 ASP 0.2936
- 765 HA 10.8244 1.0272 9.6588 H 45 ASP 0.0880
- 766 HB2 9.3329 2.7024 11.7141 H 45 ASP -0.0122
- 767 HB3 9.8323 3.2769 10.1141 H 45 ASP -0.0122
- 768 N 10.9500 -0.9240 11.1200 N.am 46 ALA -0.4157
- 769 CA 11.1620 -2.0630 11.9900 C.3 46 ALA 0.0337
- 770 C 12.0340 -1.7120 13.1860 C.2 46 ALA 0.5973
- 771 O 11.9700 -2.3990 14.2130 O.2 46 ALA -0.5679
- 772 CB 11.7940 -3.2120 11.2250 C.3 46 ALA -0.1825
- 773 H 11.3670 -0.9287 10.2001 H 46 ALA 0.2719
- 774 HA 10.1918 -2.3935 12.3610 H 46 ALA 0.0823
- 775 HB1 11.9446 -4.0571 11.8967 H 46 ALA 0.0603
- 776 HB2 11.1362 -3.5099 10.4085 H 46 ALA 0.0603
- 777 HB3 12.7547 -2.8940 10.8200 H 46 ALA 0.0603
- 778 N 12.8330 -0.6550 13.0810 N.am 47 VAL -0.4157
- 779 CA 13.6580 -0.1940 14.1980 C.3 47 VAL -0.0875
- 780 C 12.7800 0.5160 15.2250 C.2 47 VAL 0.5973
- 781 O 12.7110 0.1120 16.4010 O.2 47 VAL -0.5679
- 782 CB 14.8410 0.6800 13.7120 C.3 47 VAL 0.2985
- 783 CG1 15.6260 1.2160 14.9020 C.3 47 VAL -0.3192
- 784 CG2 15.7350 -0.1160 12.7490 C.3 47 VAL -0.3192
- 785 H 12.8718 -0.1552 12.2042 H 47 VAL 0.2719
- 786 HA 14.0788 -1.0761 14.6805 H 47 VAL 0.0969
- 787 HB 14.4311 1.5304 13.1672 H 47 VAL -0.0297
- 788 HG11 16.4542 1.8284 14.5455 H 47 VAL 0.0791
- 789 HG12 16.0160 0.3818 15.4852 H 47 VAL 0.0791
- 790 HG13 14.9697 1.8211 15.5274 H 47 VAL 0.0791
- 791 HG21 16.5615 0.5121 12.4166 H 47 VAL 0.0791
- 792 HG22 15.1486 -0.4312 11.8859 H 47 VAL 0.0791
- 793 HG23 16.1289 -0.9940 13.2608 H 47 VAL 0.0791
- 794 N 12.0860 1.5660 14.7940 N.am 48 LYS -0.3479
- 795 CA 11.1990 2.3390 15.6650 C.3 48 LYS -0.2400
- 796 C 10.1370 1.4510 16.3230 C.2 48 LYS 0.7341
- 797 O 9.8300 1.6210 17.4990 O.2 48 LYS -0.5894
- 798 CB 10.5580 3.4670 14.8270 C.3 48 LYS -0.0094
- 799 CG 9.6190 4.4410 15.5110 C.3 48 LYS 0.0187
- 800 CD 9.0740 5.4390 14.4870 C.3 48 LYS -0.0479
- 801 CE 8.6520 6.7550 15.1220 C.3 48 LYS -0.0143
- 802 NZ 7.7190 7.5810 14.2930 N.4 48 LYS -0.3854
- 803 H 12.1747 1.8411 13.8262 H 48 LYS 0.2747
- 804 HA 11.8010 2.7947 16.4512 H 48 LYS 0.1426
- 805 HB2 11.3729 4.0528 14.4017 H 48 LYS 0.0362
- 806 HB3 10.0154 3.0033 14.0032 H 48 LYS 0.0362
- 807 HG2 8.7902 3.8918 15.9578 H 48 LYS 0.0103
- 808 HG3 10.1592 4.9792 16.2899 H 48 LYS 0.0103
- 809 HD2 9.8500 5.6406 13.7486 H 48 LYS 0.0621
- 810 HD3 8.2138 4.9965 13.9846 H 48 LYS 0.0621
- 811 HE2 9.5498 7.3438 15.3103 H 48 LYS 0.1135
- 812 HE3 8.1710 6.5411 16.0764 H 48 LYS 0.1135
- 813 HZ1 7.4919 8.4318 14.7876 H 48 LYS 0.3400
- 814 HZ2 6.8730 7.0582 14.1169 H 48 LYS 0.3400
- 815 HZ3 8.1621 7.8101 13.4148 H 48 LYS 0.3400
- 816 N 9.5820 0.5170 15.5550 N.am 49 LEU -0.4157
- 817 CA 8.4900 -0.3330 16.0190 C.3 49 LEU -0.0518
- 818 C 8.9690 -1.5960 16.7210 C.2 49 LEU 0.5973
- 819 O 8.1720 -2.4020 17.1860 O.2 49 LEU -0.5679
- 820 CB 7.5460 -0.6500 14.8590 C.3 49 LEU -0.1102
- 821 CG 6.7700 0.5320 14.2660 C.3 49 LEU 0.3531
- 822 CD1 6.0760 0.1070 12.9750 C.3 49 LEU -0.4121
- 823 CD2 5.7560 1.0760 15.2730 C.3 49 LEU -0.4121
- 824 H 9.9296 0.3914 14.6151 H 49 LEU 0.2719
- 825 HA 7.9210 0.2439 16.7481 H 49 LEU 0.0922
- 826 HB2 8.1410 -1.0903 14.0588 H 49 LEU 0.0457
- 827 HB3 6.8263 -1.3948 15.1985 H 49 LEU 0.0457
- 828 HG 7.4794 1.3252 14.0299 H 49 LEU -0.0361
- 829 HD21 6.2729 1.3728 16.1856 H 49 LEU 0.1000
- 830 HD22 5.2481 1.9406 14.8458 H 49 LEU 0.1000
- 831 HD23 5.0238 0.3026 15.5053 H 49 LEU 0.1000
- 832 HD11 5.5274 0.9532 12.5612 H 49 LEU 0.1000
- 833 HD12 6.8224 -0.2288 12.2551 H 49 LEU 0.1000
- 834 HD13 5.3828 -0.7072 13.1862 H 49 LEU 0.1000
- 835 N 10.2840 -1.7720 16.7860 N.am 50 ASN -0.4157
- 836 CA 10.8610 -2.9410 17.4220 C.3 50 ASN 0.0143
- 837 C 10.3020 -4.2500 16.8670 C.2 50 ASN 0.5973
- 838 O 9.8090 -5.1140 17.6060 O.2 50 ASN -0.5679
- 839 CB 10.7030 -2.8680 18.9460 C.3 50 ASN -0.2041
- 840 CG 11.5460 -3.9100 19.6670 C.2 50 ASN 0.7130
- 841 OD1 12.4750 -4.4580 19.0890 O.2 50 ASN -0.5931
- 842 ND2 11.2270 -4.1720 20.9240 N.am 50 ASN -0.9191
- 843 H 10.8957 -1.0763 16.3836 H 50 ASN 0.2719
- 844 HA 11.9297 -2.9302 17.2077 H 50 ASN 0.1048
- 845 HB2 11.0082 -1.8772 19.2824 H 50 ASN 0.0797
- 846 HB3 9.6546 -3.0217 19.2014 H 50 ASN 0.0797
- 847 HD21 10.4530 -3.6909 21.3594 H 50 ASN 0.4196
- 848 HD22 11.7575 -4.8531 21.4482 H 50 ASN 0.4196
- 849 N 10.4130 -4.4070 15.5550 N.am 51 LEU -0.4157
- 850 CA 9.9620 -5.5930 14.8350 C.3 51 LEU -0.0518
- 851 C 11.1840 -6.1490 14.1260 C.2 51 LEU 0.5973
- 852 O 11.2710 -6.0820 12.9050 O.2 51 LEU -0.5679
- 853 CB 8.8540 -5.2430 13.8470 C.3 51 LEU -0.1102
- 854 CG 7.6170 -4.5480 14.4150 C.3 51 LEU 0.3531
- 855 CD1 6.7260 -4.1080 13.2440 C.3 51 LEU -0.4121
- 856 CD2 6.8830 -5.3970 15.4350 C.3 51 LEU -0.4121
- 857 H 10.8353 -3.6603 15.0219 H 51 LEU 0.2719
- 858 HA 9.5913 -6.3295 15.5479 H 51 LEU 0.0922
- 859 HB2 9.2828 -4.5859 13.0904 H 51 LEU 0.0457
- 860 HB3 8.5327 -6.1620 13.3567 H 51 LEU 0.0457
- 861 HG 7.9550 -3.6457 14.9245 H 51 LEU -0.0361
- 862 HD11 5.8371 -3.6094 13.6305 H 51 LEU 0.1000
- 863 HD12 7.2795 -3.4197 12.6052 H 51 LEU 0.1000
- 864 HD13 6.4292 -4.9824 12.6647 H 51 LEU 0.1000
- 865 HD21 6.0137 -4.8524 15.8037 H 51 LEU 0.1000
- 866 HD22 6.5577 -6.3263 14.9673 H 51 LEU 0.1000
- 867 HD23 7.5499 -5.6230 16.2670 H 51 LEU 0.1000
- 868 N 12.1340 -6.7210 14.8830 N.am 52 PRO -0.2548
- 869 CA 13.4030 -7.0910 14.2750 C.3 52 PRO -0.0266
- 870 C 13.2920 -8.1760 13.1910 C.2 52 PRO 0.5896
- 871 O 14.1990 -8.3020 12.3470 O.2 52 PRO -0.5748
- 872 CB 14.2470 -7.5580 15.4730 C.3 52 PRO -0.0070
- 873 CG 13.2610 -7.9370 16.5190 C.3 52 PRO 0.0189
- 874 CD 12.0920 -7.0300 16.3230 C.3 52 PRO 0.0192
- 875 HA 13.8620 -6.2021 13.8421 H 52 PRO 0.0641
- 876 HB2 14.8605 -8.4157 15.1972 H 52 PRO 0.0253
- 877 HB3 14.8779 -6.7434 15.8287 H 52 PRO 0.0253
- 878 HG2 12.9590 -8.9772 16.3968 H 52 PRO 0.0213
- 879 HG3 13.6898 -7.7859 17.5097 H 52 PRO 0.0213
- 880 HD2 12.1981 -6.1236 16.9191 H 52 PRO 0.0391
- 881 HD3 11.1647 -7.5446 16.5748 H 52 PRO 0.0391
- 882 N 12.2230 -8.9600 13.2380 N.am 53 ASP -0.5163
- 883 CA 11.9880 -10.0320 12.2760 C.3 53 ASP 0.0381
- 884 C 11.0810 -9.6270 11.1000 C.2 53 ASP 0.5366
- 885 O 10.7960 -10.4620 10.2260 O.2 53 ASP -0.5819
- 886 CB 11.3770 -11.2550 12.9750 C.3 53 ASP -0.0303
- 887 CG 10.0080 -10.9730 13.5400 C.2 53 ASP 0.7994
- 888 OD1 9.6800 -9.8080 13.7830 O.co2 53 ASP -0.8014
- 889 OD2 9.2630 -11.9470 13.7930 O.co2 53 ASP -0.8014
- 890 H 11.5436 -8.8088 13.9699 H 53 ASP 0.2936
- 891 HA 12.9530 -10.3297 11.8659 H 53 ASP 0.0880
- 892 HB2 11.2962 -12.0666 12.2519 H 53 ASP -0.0122
- 893 HB3 12.0369 -11.5665 13.7847 H 53 ASP -0.0122
- 894 N 10.6130 -8.3800 11.0720 N.am 54 TYR -0.4157
- 895 CA 9.6440 -7.9830 10.0540 C.3 54 TYR -0.0014
- 896 C 10.1190 -8.2660 8.6170 C.2 54 TYR 0.5973
- 897 O 9.4250 -8.9330 7.8330 O.2 54 TYR -0.5679
- 898 CB 9.2220 -6.4980 10.2010 C.3 54 TYR -0.0152
- 899 CG 8.0990 -6.1290 9.2400 C.ar 54 TYR -0.0011
- 900 CD1 8.3610 -5.5400 7.9960 C.ar 54 TYR -0.1906
- 901 CD2 6.7770 -6.4270 9.5600 C.ar 54 TYR -0.1906
- 902 CE1 7.3270 -5.2730 7.1190 C.ar 54 TYR -0.2341
- 903 CE2 5.7360 -6.1590 8.6950 C.ar 54 TYR -0.2341
- 904 CZ 6.0190 -5.5770 7.4680 C.ar 54 TYR 0.3226
- 905 OH 5.0010 -5.3120 6.5860 O.3 54 TYR -0.5579
- 906 H 10.9290 -7.7077 11.7563 H 54 TYR 0.2719
- 907 HA 8.7494 -8.5843 10.2163 H 54 TYR 0.0876
- 908 HB2 8.8817 -6.3279 11.2225 H 54 TYR 0.0295
- 909 HB3 10.0842 -5.8615 10.0023 H 54 TYR 0.0295
- 910 HD1 9.3759 -5.2935 7.7212 H 54 TYR 0.1699
- 911 HD2 6.5597 -6.8821 10.5150 H 54 TYR 0.1699
- 912 HE1 7.5377 -4.8262 6.1586 H 54 TYR 0.1656
- 913 HE2 4.7189 -6.3981 8.9683 H 54 TYR 0.1656
- 914 HH 5.1468 -5.8009 5.7728 H 54 TYR 0.3992
- 915 N 11.3120 -7.7720 8.3110 N.am 55 TYR -0.4157
- 916 CA 11.8360 -7.8940 6.9550 C.3 55 TYR -0.0014
- 917 C 12.5210 -9.2390 6.7170 C.2 55 TYR 0.5973
- 918 O 12.9250 -9.5380 5.5870 O.2 55 TYR -0.5679
- 919 CB 12.7430 -6.7060 6.6710 C.3 55 TYR -0.0152
- 920 CG 11.9470 -5.4320 6.4980 C.ar 55 TYR -0.0011
- 921 CD1 11.1040 -5.2500 5.3940 C.ar 55 TYR -0.1906
- 922 CD2 11.9730 -4.4130 7.4610 C.ar 55 TYR -0.1906
- 923 CE1 10.3810 -4.0810 5.2320 C.ar 55 TYR -0.2341
- 924 CE2 11.2280 -3.2450 7.3010 C.ar 55 TYR -0.2341
- 925 CZ 10.4530 -3.0800 6.1690 C.ar 55 TYR 0.3226
- 926 OH 9.6790 -1.9400 5.9670 O.3 55 TYR -0.5579
- 927 H 11.8606 -7.3087 9.0213 H 55 TYR 0.2719
- 928 HA 10.9903 -7.8315 6.2702 H 55 TYR 0.0876
- 929 HB2 13.4348 -6.5812 7.5040 H 55 TYR 0.0295
- 930 HB3 13.3107 -6.8992 5.7608 H 55 TYR 0.0295
- 931 HD1 11.0169 -6.0348 4.6572 H 55 TYR 0.1699
- 932 HD2 12.5822 -4.5352 8.3444 H 55 TYR 0.1699
- 933 HE1 9.7548 -3.9551 4.3611 H 55 TYR 0.1656
- 934 HE2 11.2566 -2.4743 8.0571 H 55 TYR 0.1656
- 935 HH 10.2302 -1.1592 6.0568 H 55 TYR 0.3992
- 936 N 12.5970 -10.0770 7.7510 N.am 56 LYS -0.3479
- 937 CA 12.9600 -11.4650 7.5520 C.3 56 LYS -0.2400
- 938 C 11.7640 -12.2210 6.9450 C.2 56 LYS 0.7341
- 939 O 11.9390 -13.1570 6.1720 O.2 56 LYS -0.5894
- 940 CB 13.3520 -12.0900 8.9060 C.3 56 LYS -0.0094
- 941 CG 13.7330 -13.5600 8.8660 C.3 56 LYS 0.0187
- 942 CD 15.0130 -13.8120 8.1070 C.3 56 LYS -0.0479
- 943 CE 15.4020 -15.2660 8.2380 C.3 56 LYS -0.0143
- 944 NZ 16.7950 -15.4820 7.7630 N.4 56 LYS -0.3854
- 945 H 12.3994 -9.7406 8.6826 H 56 LYS 0.2747
- 946 HA 13.8076 -11.5222 6.8690 H 56 LYS 0.1426
- 947 HB2 12.5044 -11.9819 9.5828 H 56 LYS 0.0362
- 948 HB3 14.1920 -11.5279 9.3141 H 56 LYS 0.0362
- 949 HG2 13.8592 -13.9149 9.8889 H 56 LYS 0.0103
- 950 HG3 12.9264 -14.1212 8.3944 H 56 LYS 0.0103
- 951 HD2 15.8062 -13.1861 8.5159 H 56 LYS 0.0621
- 952 HD3 14.8649 -13.5692 7.0548 H 56 LYS 0.0621
- 953 HE2 15.3308 -15.5625 9.2845 H 56 LYS 0.1135
- 954 HE3 14.7208 -15.8756 7.6442 H 56 LYS 0.1135
- 955 HZ1 17.0362 -16.4581 7.8583 H 56 LYS 0.3400
- 956 HZ2 16.8653 -15.2113 6.7925 H 56 LYS 0.3400
- 957 HZ3 17.4295 -14.9229 8.3152 H 56 LYS 0.3400
- 958 N 10.5470 -11.7890 7.3030 N.am 57 ILE -0.4157
- 959 CA 9.2920 -12.4530 6.9130 C.3 57 ILE -0.0597
- 960 C 8.6890 -11.7840 5.6620 C.2 57 ILE 0.5973
- 961 O 8.2080 -12.4540 4.7670 O.2 57 ILE -0.5679
- 962 CB 8.3160 -12.4360 8.0950 C.3 57 ILE 0.1303
- 963 CG1 8.8940 -13.3240 9.1970 C.3 57 ILE -0.0430
- 964 CG2 6.9350 -12.8940 7.6610 C.3 57 ILE -0.3204
- 965 CD1 8.3030 -13.0240 10.5320 C.3 57 ILE -0.0660
- 966 H 10.4871 -10.9584 7.8744 H 57 ILE 0.2719
- 967 HA 9.5163 -13.4917 6.6702 H 57 ILE 0.0869
- 968 HB 8.2426 -11.4159 8.4719 H 57 ILE 0.0187
- 969 HG12 8.6912 -14.3661 8.9500 H 57 ILE 0.0236
- 970 HG13 9.9726 -13.1739 9.2445 H 57 ILE 0.0236
- 971 HD11 8.7453 -13.6803 11.2815 H 57 ILE 0.0186
- 972 HD12 8.5057 -11.9855 10.7937 H 57 ILE 0.0186
- 973 HD13 7.2257 -13.1863 10.4972 H 57 ILE 0.0186
- 974 HG21 6.2595 -12.8737 8.5162 H 57 ILE 0.0882
- 975 HG22 6.9955 -13.9097 7.2701 H 57 ILE 0.0882
- 976 HG23 6.5585 -12.2278 6.8848 H 57 ILE 0.0882
- 977 N 8.7180 -10.4570 5.6100 N.am 58 ILE -0.4157
- 978 CA 8.0700 -9.6830 4.5410 C.3 58 ILE -0.0597
- 979 C 9.1270 -9.2790 3.5140 C.2 58 ILE 0.5973
- 980 O 9.9210 -8.3700 3.7500 O.2 58 ILE -0.5679
- 981 CB 7.3130 -8.4830 5.1460 C.3 58 ILE 0.1303
- 982 CG1 6.1800 -8.9490 6.0840 C.3 58 ILE -0.0430
- 983 CG2 6.7690 -7.5950 4.0210 C.3 58 ILE -0.3204
- 984 CD1 5.1720 -9.9020 5.4650 C.3 58 ILE -0.0660
- 985 H 9.2076 -9.9568 6.3381 H 58 ILE 0.2719
- 986 HA 7.3442 -10.3283 4.0461 H 58 ILE 0.0869
- 987 HB 8.0197 -7.8952 5.7319 H 58 ILE 0.0187
- 988 HG12 5.6412 -8.0651 6.4253 H 58 ILE 0.0236
- 989 HG13 6.6278 -9.4358 6.9504 H 58 ILE 0.0236
- 990 HG21 6.2348 -6.7482 4.4519 H 58 ILE 0.0882
- 991 HG22 6.0881 -8.1748 3.3978 H 58 ILE 0.0882
- 992 HG23 7.5971 -7.2308 3.4129 H 58 ILE 0.0882
- 993 HD11 4.2110 -9.7918 5.9674 H 58 ILE 0.0186
- 994 HD12 5.5250 -10.9271 5.5773 H 58 ILE 0.0186
- 995 HD13 5.0568 -9.6714 4.4059 H 58 ILE 0.0186
- 996 N 9.1120 -9.9660 2.3810 N.am 59 LYS -0.3479
- 997 CA 10.1200 -9.7460 1.3150 C.3 59 LYS -0.2400
- 998 C 9.6110 -8.8540 0.2070 C.2 59 LYS 0.7341
- 999 O 10.3870 -8.4430 -0.6450 O.2 59 LYS -0.5894
- 1000 CB 10.6250 -11.0750 0.7470 C.3 59 LYS -0.0094
- 1001 CG 11.1920 -12.0220 1.7940 C.3 59 LYS 0.0187
- 1002 CD 12.2890 -11.3450 2.6450 C.3 59 LYS -0.0479
- 1003 CE 13.2580 -12.2900 3.2960 C.3 59 LYS -0.0143
- 1004 NZ 14.2640 -11.4890 4.0190 N.4 59 LYS -0.3854
- 1005 H 8.3925 -10.6604 2.2389 H 59 LYS 0.2747
- 1006 HA 10.9721 -9.2429 1.7720 H 59 LYS 0.1426
- 1007 HB2 11.4078 -10.8609 0.0194 H 59 LYS 0.0362
- 1008 HB3 9.8004 -11.5723 0.2364 H 59 LYS 0.0362
- 1009 HG2 10.3848 -12.3453 2.4513 H 59 LYS 0.0103
- 1010 HG3 11.6154 -12.8933 1.2944 H 59 LYS 0.0103
- 1011 HD2 12.8537 -10.6741 1.9976 H 59 LYS 0.0621
- 1012 HD3 11.8076 -10.7522 3.4228 H 59 LYS 0.0621
- 1013 HE2 12.7291 -12.9374 3.9955 H 59 LYS 0.1135
- 1014 HE3 13.7488 -12.8956 2.5341 H 59 LYS 0.1135
- 1015 HZ1 15.1893 -11.8212 3.7875 H 59 LYS 0.3400
- 1016 HZ2 14.1136 -11.5783 5.0137 H 59 LYS 0.3400
- 1017 HZ3 14.1778 -10.5190 3.7512 H 59 LYS 0.3400
- 1018 N 8.3210 -8.5240 0.1970 N.am 60 THR -0.4157
- 1019 CA 7.8160 -7.5390 -0.7730 C.3 60 THR -0.0389
- 1020 C 7.0120 -6.4900 -0.0070 C.2 60 THR 0.5973
- 1021 O 5.7750 -6.4950 0.0100 O.2 60 THR -0.5679
- 1022 CB 7.0370 -8.1460 -1.9700 C.3 60 THR 0.3654
- 1023 OG1 5.8740 -8.8110 -1.4890 O.3 60 THR -0.6761
- 1024 CG2 7.8870 -9.1260 -2.7690 C.3 60 THR -0.2438
- 1025 H 7.6870 -8.9510 0.8572 H 60 THR 0.2719
- 1026 HA 8.6858 -7.0295 -1.1878 H 60 THR 0.1007
- 1027 HB 6.7268 -7.3359 -2.6300 H 60 THR 0.0043
- 1028 HG21 7.3007 -9.5256 -3.5965 H 60 THR 0.0642
- 1029 HG22 8.7638 -8.6105 -3.1609 H 60 THR 0.0642
- 1030 HG23 8.2052 -9.9430 -2.1213 H 60 THR 0.0642
- 1031 HG1 5.3657 -9.1441 -2.2322 H 60 THR 0.4102
- 1032 N 7.7260 -5.5650 0.6600 N.am 61 PRO -0.2548
- 1033 CA 7.0810 -4.5370 1.4780 C.3 61 PRO -0.0266
- 1034 C 6.2840 -3.5830 0.6030 C.2 61 PRO 0.5896
- 1035 O 6.6920 -3.2810 -0.5220 O.2 61 PRO -0.5748
- 1036 CB 8.2580 -3.7750 2.1190 C.3 61 PRO -0.0070
- 1037 CG 9.4930 -4.5600 1.7880 C.3 61 PRO 0.0189
- 1038 CD 9.2000 -5.4450 0.6380 C.3 61 PRO 0.0192
- 1039 HA 6.4467 -4.9877 2.2413 H 61 PRO 0.0641
- 1040 HB2 8.3273 -2.7691 1.7050 H 61 PRO 0.0253
- 1041 HB3 8.1260 -3.7254 3.1998 H 61 PRO 0.0253
- 1042 HG2 9.7862 -5.1618 2.6482 H 61 PRO 0.0213
- 1043 HG3 10.3014 -3.8770 1.5270 H 61 PRO 0.0213
- 1044 HD2 9.6718 -6.4192 0.7664 H 61 PRO 0.0391
- 1045 HD3 9.5301 -4.9821 -0.2920 H 61 PRO 0.0391
- 1046 N 5.1680 -3.0790 1.1240 N.am 62 MET -0.4157
- 1047 CA 4.4060 -2.0470 0.3960 C.3 62 MET -0.0237
- 1048 C 3.5770 -1.2930 1.4060 C.2 62 MET 0.5973
- 1049 O 3.1660 -1.8610 2.4200 O.2 62 MET -0.5679
- 1050 CB 3.5300 -2.6620 -0.7030 C.3 62 MET 0.0342
- 1051 CG 2.8520 -1.6340 -1.6150 C.3 62 MET 0.0018
- 1052 SD 3.9870 -0.4010 -2.3120 S.3 62 MET -0.2737
- 1053 CE 5.2150 -1.4450 -3.1420 C.3 62 MET -0.0536
- 1054 H 4.8411 -3.4048 2.0224 H 62 MET 0.2719
- 1055 HA 5.1096 -1.3540 -0.0653 H 62 MET 0.0880
- 1056 HB2 2.7536 -3.2604 -0.2262 H 62 MET 0.0241
- 1057 HB3 4.1485 -3.3176 -1.3159 H 62 MET 0.0241
- 1058 HG2 2.3779 -2.1673 -2.4389 H 62 MET 0.0440
- 1059 HG3 2.0810 -1.1159 -1.0447 H 62 MET 0.0440
- 1060 HE1 5.6927 -0.8791 -3.9418 H 62 MET 0.0684
- 1061 HE2 4.7219 -2.3217 -3.5620 H 62 MET 0.0684
- 1062 HE3 5.9686 -1.7624 -2.4213 H 62 MET 0.0684
- 1063 N 3.3480 -0.0120 1.1290 N.am 63 ASP -0.5163
- 1064 CA 2.6420 0.8490 2.0630 C.3 63 ASP 0.0381
- 1065 C 1.9960 1.9580 1.2350 C.2 63 ASP 0.5366
- 1066 O 2.3430 2.1560 0.0460 O.2 63 ASP -0.5819
- 1067 CB 3.6190 1.4680 3.0740 C.3 63 ASP -0.0303
- 1068 CG 4.6220 2.3630 2.3770 C.2 63 ASP 0.7994
- 1069 OD1 5.6180 1.8440 1.8130 O.co2 63 ASP -0.8014
- 1070 OD2 4.3500 3.5790 2.3290 O.co2 63 ASP -0.8014
- 1071 H 3.6714 0.3699 0.2517 H 63 ASP 0.2936
- 1072 HA 1.8742 0.2799 2.5872 H 63 ASP 0.0880
- 1073 HB2 3.0570 2.0579 3.7981 H 63 ASP -0.0122
- 1074 HB3 4.1498 0.6710 3.5947 H 63 ASP -0.0122
- 1075 N 1.0400 2.6760 1.8270 N.am 64 MET -0.4157
- 1076 CA 0.3510 3.7290 1.0710 C.3 64 MET -0.0237
- 1077 C 1.1680 4.9800 0.8280 C.2 64 MET 0.5973
- 1078 O 0.8510 5.7230 -0.0960 O.2 64 MET -0.5679
- 1079 CB -0.9600 4.1380 1.7360 C.3 64 MET 0.0342
- 1080 CG -1.9890 3.0270 1.8930 C.3 64 MET 0.0018
- 1081 SD -3.6680 3.5870 2.1640 S.3 64 MET -0.2737
- 1082 CE -3.4740 4.2780 3.8030 C.3 64 MET -0.0536
- 1083 H 0.7918 2.4962 2.7894 H 64 MET 0.2719
- 1084 HA 0.1008 3.3133 0.0949 H 64 MET 0.0880
- 1085 HB2 -1.4088 4.9290 1.1352 H 64 MET 0.0241
- 1086 HB3 -0.7346 4.5410 2.7234 H 64 MET 0.0241
- 1087 HG2 -1.9760 2.4230 0.9858 H 64 MET 0.0440
- 1088 HG3 -1.6939 2.3976 2.7326 H 64 MET 0.0440
- 1089 HE1 -4.4280 4.6805 4.1434 H 64 MET 0.0684
- 1090 HE2 -2.7323 5.0763 3.7750 H 64 MET 0.0684
- 1091 HE3 -3.1430 3.4984 4.4891 H 64 MET 0.0684
- 1092 N 2.1740 5.2740 1.6570 N.am 65 GLY -0.4157
- 1093 CA 3.1130 6.3650 1.3490 C.3 65 GLY -0.0252
- 1094 C 3.7740 6.1190 -0.0130 C.2 65 GLY 0.5973
- 1095 O 3.8140 7.0020 -0.8770 O.2 65 GLY -0.5679
- 1096 H 2.2917 4.7404 2.5064 H 65 GLY 0.2719
- 1097 HA2 2.5713 7.3105 1.3217 H 65 GLY 0.0698
- 1098 HA3 3.8811 6.4102 2.1211 H 65 GLY 0.0698
- 1099 N 4.2740 4.8980 -0.1860 N.am 66 THR -0.4157
- 1100 CA 4.8760 4.4800 -1.4540 C.3 66 THR -0.0389
- 1101 C 3.8710 4.5490 -2.5930 C.2 66 THR 0.5973
- 1102 O 4.1690 5.0960 -3.6620 O.2 66 THR -0.5679
- 1103 CB 5.4400 3.0730 -1.3170 C.3 66 THR 0.3654
- 1104 OG1 6.4640 3.0840 -0.3100 O.3 66 THR -0.6761
- 1105 CG2 6.0060 2.5530 -2.6510 C.3 66 THR -0.2438
- 1106 H 4.2373 4.2402 0.5796 H 66 THR 0.2719
- 1107 HA 5.6987 5.1577 -1.6820 H 66 THR 0.1007
- 1108 HB 4.6403 2.4065 -0.9940 H 66 THR 0.0043
- 1109 HG1 6.7038 2.1814 -0.0880 H 66 THR 0.4102
- 1110 HG21 6.3990 1.5459 -2.5116 H 66 THR 0.0642
- 1111 HG22 6.8066 3.2119 -2.9872 H 66 THR 0.0642
- 1112 HG23 5.2134 2.5334 -3.3990 H 66 THR 0.0642
- 1113 N 2.6540 4.0270 -2.3560 N.am 67 ILE -0.4157
- 1114 CA 1.6220 4.0420 -3.4070 C.3 67 ILE -0.0597
- 1115 C 1.2550 5.4670 -3.7860 C.2 67 ILE 0.5973
- 1116 O 1.1340 5.7970 -4.9640 O.2 67 ILE -0.5679
- 1117 CB 0.3700 3.2350 -3.0030 C.3 67 ILE 0.1303
- 1118 CG1 0.7230 1.7430 -2.8530 C.3 67 ILE -0.0430
- 1119 CG2 -0.7800 3.4850 -3.9850 C.3 67 ILE -0.3204
- 1120 CD1 -0.3290 0.9210 -2.1310 C.3 67 ILE -0.0660
- 1121 H 2.4470 3.6231 -1.4537 H 67 ILE 0.2719
- 1122 HA 2.0473 3.5668 -4.2910 H 67 ILE 0.0869
- 1123 HB 0.0497 3.5954 -2.0254 H 67 ILE 0.0187
- 1124 HG12 0.8595 1.3229 -3.8495 H 67 ILE 0.0236
- 1125 HG13 1.6636 1.6606 -2.3085 H 67 ILE 0.0236
- 1126 HG21 -1.6515 2.9057 -3.6798 H 67 ILE 0.0882
- 1127 HG22 -0.4748 3.1815 -4.9864 H 67 ILE 0.0882
- 1128 HG23 -1.0315 4.5456 -3.9876 H 67 ILE 0.0882
- 1129 HD11 -0.0008 -0.1166 -2.0691 H 67 ILE 0.0186
- 1130 HD12 -0.4723 1.3170 -1.1257 H 67 ILE 0.0186
- 1131 HD13 -1.2697 0.9724 -2.6793 H 67 ILE 0.0186
- 1132 N 1.1080 6.3230 -2.7830 N.am 68 LYS -0.3479
- 1133 CA 0.7690 7.7230 -3.0270 C.3 68 LYS -0.2400
- 1134 C 1.8320 8.3900 -3.9020 C.2 68 LYS 0.7341
- 1135 O 1.5050 9.0810 -4.8670 O.2 68 LYS -0.5894
- 1136 CB 0.6230 8.4660 -1.6920 C.3 68 LYS -0.0094
- 1137 CG 0.1780 9.9140 -1.8220 C.3 68 LYS 0.0187
- 1138 CD -0.0600 10.4500 -0.4140 C.3 68 LYS -0.0479
- 1139 CE -0.6780 11.8350 -0.4040 C.3 68 LYS -0.0143
- 1140 NZ 0.3490 12.8350 -0.7780 N.4 68 LYS -0.3854
- 1141 H 1.2327 6.0010 -1.8338 H 68 LYS 0.2747
- 1142 HA -0.1858 7.7620 -3.5514 H 68 LYS 0.1426
- 1143 HB2 -0.1129 7.9368 -1.0866 H 68 LYS 0.0362
- 1144 HB3 1.5817 8.4419 -1.1739 H 68 LYS 0.0362
- 1145 HG2 0.9541 10.4985 -2.3161 H 68 LYS 0.0103
- 1146 HG3 -0.7461 9.9659 -2.3978 H 68 LYS 0.0103
- 1147 HD2 0.8962 10.4926 0.1076 H 68 LYS 0.0621
- 1148 HD3 -0.7211 9.7651 0.1170 H 68 LYS 0.0621
- 1149 HE2 -1.4990 11.8719 -1.1200 H 68 LYS 0.1135
- 1150 HE3 -1.0557 12.0575 0.5940 H 68 LYS 0.1135
- 1151 HZ1 0.8070 13.1757 0.0552 H 68 LYS 0.3400
- 1152 HZ2 -0.0917 13.6061 -1.2589 H 68 LYS 0.3400
- 1153 HZ3 1.0317 12.4053 -1.3857 H 68 LYS 0.3400
- 1154 N 3.0970 8.1890 -3.5540 N.am 69 LYS -0.3479
- 1155 CA 4.2090 8.7310 -4.3530 C.3 69 LYS -0.2400
- 1156 C 4.2130 8.1600 -5.7800 C.2 69 LYS 0.7341
- 1157 O 4.4100 8.9010 -6.7400 O.2 69 LYS -0.5894
- 1158 CB 5.5580 8.4400 -3.7010 C.3 69 LYS -0.0094
- 1159 CG 5.8780 9.3020 -2.4990 C.3 69 LYS 0.0187
- 1160 CD 7.2370 8.9770 -1.8990 C.3 69 LYS -0.0479
- 1161 CE 7.3660 9.5320 -0.4890 C.3 69 LYS -0.0143
- 1162 NZ 8.6530 9.1300 0.1350 N.4 69 LYS -0.3854
- 1163 H 3.3014 7.6526 -2.7230 H 69 LYS 0.2747
- 1164 HA 4.0874 9.8122 -4.4182 H 69 LYS 0.1426
- 1165 HB2 5.5632 7.3976 -3.3823 H 69 LYS 0.0362
- 1166 HB3 6.3411 8.5791 -4.4464 H 69 LYS 0.0362
- 1167 HG2 5.1127 9.1418 -1.7396 H 69 LYS 0.0103
- 1168 HG3 5.8648 10.3495 -2.8003 H 69 LYS 0.0103
- 1169 HD2 7.3611 7.8946 -1.8670 H 69 LYS 0.0621
- 1170 HD3 8.0173 9.4082 -2.5261 H 69 LYS 0.0621
- 1171 HE2 7.3163 10.6201 -0.5302 H 69 LYS 0.1135
- 1172 HE3 6.5418 9.1591 0.1190 H 69 LYS 0.1135
- 1173 HZ1 8.7093 9.5126 1.0680 H 69 LYS 0.3400
- 1174 HZ2 9.4202 9.4818 -0.4197 H 69 LYS 0.3400
- 1175 HZ3 8.7048 8.1224 0.1806 H 69 LYS 0.3400
- 1176 N 3.9850 6.8580 -5.9180 N.am 70 ARG -0.3479
- 1177 CA 3.9210 6.2160 -7.2320 C.3 70 ARG -0.2637
- 1178 C 2.8030 6.8400 -8.0690 C.2 70 ARG 0.7341
- 1179 O 2.9980 7.1500 -9.2460 O.2 70 ARG -0.5894
- 1180 CB 3.7320 4.7200 -7.0910 C.3 70 ARG -0.0007
- 1181 CG 5.0060 3.9970 -6.7030 C.3 70 ARG 0.0390
- 1182 CD 4.7910 2.5130 -6.5200 C.3 70 ARG 0.0486
- 1183 NE 6.0890 1.8620 -6.2660 N.pl3 70 ARG -0.5295
- 1184 CZ 6.3370 0.5520 -6.3190 C.cat 70 ARG 0.8076
- 1185 NH1 5.3800 -0.3450 -6.5900 N.pl3 70 ARG -0.8627
- 1186 NH2 7.5940 0.1510 -6.1440 N.pl3 70 ARG -0.8627
- 1187 H 3.8518 6.2941 -5.0907 H 70 ARG 0.2747
- 1188 HA 4.8674 6.3925 -7.7431 H 70 ARG 0.1560
- 1189 HB2 3.3836 4.3225 -8.0443 H 70 ARG 0.0327
- 1190 HB3 2.9736 4.5304 -6.3314 H 70 ARG 0.0327
- 1191 HG2 5.3749 4.4155 -5.7666 H 70 ARG 0.0285
- 1192 HG3 5.7536 4.1538 -7.4805 H 70 ARG 0.0285
- 1193 HD2 4.1263 2.3429 -5.6731 H 70 ARG 0.0687
- 1194 HD3 4.3448 2.0957 -7.4227 H 70 ARG 0.0687
- 1195 HE 6.8641 2.4647 -6.0294 H 70 ARG 0.3456
- 1196 HH11 4.4296 -0.0391 -6.7427 H 70 ARG 0.4478
- 1197 HH12 5.6087 -1.3274 -6.6416 H 70 ARG 0.4478
- 1198 HH21 8.3193 0.8290 -5.9587 H 70 ARG 0.4478
- 1199 HH22 7.8226 -0.8314 -6.1966 H 70 ARG 0.4478
- 1200 N 1.6240 7.0430 -7.4750 N.am 71 LEU -0.4157
- 1201 CA 0.5230 7.6780 -8.2010 C.3 71 LEU -0.0518
- 1202 C 0.8120 9.1270 -8.5830 C.2 71 LEU 0.5973
- 1203 O 0.6170 9.5410 -9.7320 O.2 71 LEU -0.5679
- 1204 CB -0.7840 7.5800 -7.4200 C.3 71 LEU -0.1102
- 1205 CG -1.3730 6.1700 -7.3700 C.3 71 LEU 0.3531
- 1206 CD1 -2.4360 6.0340 -6.2830 C.3 71 LEU -0.4121
- 1207 CD2 -1.9320 5.7850 -8.7370 C.3 71 LEU -0.4121
- 1208 H 1.4910 6.7557 -6.5159 H 71 LEU 0.2719
- 1209 HA 0.3861 7.1219 -9.1284 H 71 LEU 0.0922
- 1210 HB2 -0.5983 7.9104 -6.3980 H 71 LEU 0.0457
- 1211 HB3 -1.5146 8.2481 -7.8760 H 71 LEU 0.0457
- 1212 HG -0.5640 5.4788 -7.1337 H 71 LEU -0.0361
- 1213 HD21 -2.3488 4.7790 -8.6894 H 71 LEU 0.1000
- 1214 HD22 -1.1322 5.8120 -9.4770 H 71 LEU 0.1000
- 1215 HD23 -2.7139 6.4892 -9.0212 H 71 LEU 0.1000
- 1216 HD11 -2.0096 6.3148 -5.3200 H 71 LEU 0.1000
- 1217 HD12 -3.2763 6.6891 -6.5129 H 71 LEU 0.1000
- 1218 HD13 -2.7817 5.0012 -6.2400 H 71 LEU 0.1000
- 1219 N 1.3030 9.9000 -7.6300 N.am 72 GLU -0.5163
- 1220 CA 1.5680 11.3150 -7.8490 C.3 72 GLU 0.0397
- 1221 C 2.7170 11.5280 -8.8180 C.2 72 GLU 0.5366
- 1222 O 2.7510 12.5200 -9.5340 O.2 72 GLU -0.5819
- 1223 CB 1.8830 12.0000 -6.5190 C.3 72 GLU 0.0560
- 1224 CG 0.6870 12.1140 -5.6010 C.3 72 GLU 0.0136
- 1225 CD 1.0550 12.5940 -4.2100 C.2 72 GLU 0.8054
- 1226 OE1 2.2560 12.6000 -3.8480 O.co2 72 GLU -0.8188
- 1227 OE2 0.1280 12.9110 -3.4630 O.co2 72 GLU -0.8188
- 1228 H 1.4999 9.4981 -6.7246 H 72 GLU 0.2936
- 1229 HA 0.6726 11.7728 -8.2694 H 72 GLU 0.1105
- 1230 HB2 2.6555 11.4244 -6.0091 H 72 GLU -0.0173
- 1231 HB3 2.2666 13.0000 -6.7215 H 72 GLU -0.0173
- 1232 HG2 0.2177 11.1337 -5.5178 H 72 GLU -0.0425
- 1233 HG3 -0.0278 12.8116 -6.0375 H 72 GLU -0.0425
- 1234 N 3.6470 10.5870 -8.8590 N.am 73 ASN -0.4157
- 1235 CA 4.7830 10.7210 -9.7490 C.3 73 ASN 0.0143
- 1236 C 4.6530 9.8630 -10.9890 C.2 73 ASN 0.5973
- 1237 O 5.6440 9.6280 -11.6820 O.2 73 ASN -0.5679
- 1238 CB 6.0850 10.5100 -8.9820 C.3 73 ASN -0.2041
- 1239 CG 6.3010 11.6040 -7.9390 C.2 73 ASN 0.7130
- 1240 OD1 6.4540 12.7770 -8.2970 O.2 73 ASN -0.5931
- 1241 ND2 6.2660 11.2390 -6.6520 N.am 73 ASN -0.9191
- 1242 H 3.5646 9.7723 -8.2677 H 73 ASN 0.2719
- 1243 HA 4.7889 11.7566 -10.0889 H 73 ASN 0.1048
- 1244 HB2 6.9171 10.5222 -9.6860 H 73 ASN 0.0797
- 1245 HB3 6.0530 9.5415 -8.4829 H 73 ASN 0.0797
- 1246 HD21 6.1203 10.2705 -6.4055 H 73 ASN 0.4196
- 1247 HD22 6.3853 11.9321 -5.9271 H 73 ASN 0.4196
- 1248 N 3.4190 9.4380 -11.2950 N.am 74 ASN -0.4157
- 1249 CA 3.0770 8.6740 -12.5040 C.3 74 ASN 0.0143
- 1250 C 4.0770 7.5530 -12.7470 C.2 74 ASN 0.5973
- 1251 O 4.7390 7.4940 -13.7830 O.2 74 ASN -0.5679
- 1252 CB 2.9530 9.5970 -13.7310 C.3 74 ASN -0.2041
- 1253 CG 1.9310 10.7060 -13.5120 C.2 74 ASN 0.7130
- 1254 OD1 0.7410 10.4540 -13.2830 O.2 74 ASN -0.5931
- 1255 ND2 2.4040 11.9480 -13.5470 N.am 74 ASN -0.9191
- 1256 H 2.6728 9.6577 -10.6508 H 74 ASN 0.2719
- 1257 HA 2.1024 8.2149 -12.3381 H 74 ASN 0.1048
- 1258 HB2 2.6458 9.0005 -14.5900 H 74 ASN 0.0797
- 1259 HB3 3.9248 10.0450 -13.9385 H 74 ASN 0.0797
- 1260 HD21 3.3850 12.1100 -13.7244 H 74 ASN 0.4196
- 1261 HD22 1.7823 12.7296 -13.3962 H 74 ASN 0.4196
- 1262 N 4.2000 6.6630 -11.7680 N.am 75 TYR -0.4157
- 1263 CA 5.1450 5.5400 -11.8220 C.3 75 TYR -0.0014
- 1264 C 4.5620 4.3520 -12.6010 C.2 75 TYR 0.5973
- 1265 O 5.3090 3.5340 -13.1600 O.2 75 TYR -0.5679
- 1266 CB 5.4490 5.0900 -10.3930 C.3 75 TYR -0.0152
- 1267 CG 6.3580 3.8790 -10.2560 C.ar 75 TYR -0.0011
- 1268 CD1 5.8340 2.6080 -10.0060 C.ar 75 TYR -0.1906
- 1269 CD2 7.7450 4.0160 -10.3390 C.ar 75 TYR -0.1906
- 1270 CE1 6.6470 1.5190 -9.8460 C.ar 75 TYR -0.2341
- 1271 CE2 8.5630 2.9160 -10.1700 C.ar 75 TYR -0.2341
- 1272 CZ 8.0070 1.6690 -9.9350 C.ar 75 TYR 0.3226
- 1273 OH 8.8300 0.5960 -9.7690 O.3 75 TYR -0.5579
- 1274 H 3.6170 6.7634 -10.9494 H 75 TYR 0.2719
- 1275 HA 6.0677 5.8676 -12.3010 H 75 TYR 0.0876
- 1276 HB2 4.5015 4.8523 -9.9094 H 75 TYR 0.0295
- 1277 HB3 5.9062 5.9241 -9.8606 H 75 TYR 0.0295
- 1278 HD1 4.7635 2.4823 -9.9375 H 75 TYR 0.1699
- 1279 HD2 8.1795 4.9849 -10.5359 H 75 TYR 0.1699
- 1280 HE1 6.2197 0.5465 -9.6507 H 75 TYR 0.1656
- 1281 HE2 9.6360 3.0280 -10.2210 H 75 TYR 0.1656
- 1282 HH 9.3266 0.4459 -10.5768 H 75 TYR 0.3992
- 1283 N 3.2400 4.2460 -12.6150 N.am 76 TYR -0.4157
- 1284 CA 2.5820 3.0580 -13.1670 C.3 76 TYR -0.0014
- 1285 C 2.3160 3.1510 -14.6720 C.2 76 TYR 0.5973
- 1286 O 2.1490 4.2310 -15.2280 O.2 76 TYR -0.5679
- 1287 CB 1.2630 2.8290 -12.4590 C.3 76 TYR -0.0152
- 1288 CG 1.3600 2.5920 -10.9740 C.ar 76 TYR -0.0011
- 1289 CD1 1.9170 1.4070 -10.4660 C.ar 76 TYR -0.1906
- 1290 CD2 0.8480 3.5120 -10.0770 C.ar 76 TYR -0.1906
- 1291 CE1 1.9580 1.1710 -9.1090 C.ar 76 TYR -0.2341
- 1292 CE2 0.8850 3.2850 -8.7190 C.ar 76 TYR -0.2341
- 1293 CZ 1.4180 2.1170 -8.2330 C.ar 76 TYR 0.3226
- 1294 OH 1.4100 1.9270 -6.8730 O.3 76 TYR -0.5579
- 1295 H 2.6775 4.9960 -12.2392 H 76 TYR 0.2719
- 1296 HA 3.2230 2.1954 -12.9849 H 76 TYR 0.0876
- 1297 HB2 0.6383 3.7077 -12.6192 H 76 TYR 0.0295
- 1298 HB3 0.7719 1.9690 -12.9142 H 76 TYR 0.0295
- 1299 HD1 2.3182 0.6715 -11.1475 H 76 TYR 0.1699
- 1300 HD2 0.4104 4.4267 -10.4489 H 76 TYR 0.1699
- 1301 HE1 2.4028 0.2644 -8.7262 H 76 TYR 0.1656
- 1302 HE2 0.4948 4.0257 -8.0367 H 76 TYR 0.1656
- 1303 HH 1.8751 2.6502 -6.4461 H 76 TYR 0.3992
- 1304 N 2.2960 1.9820 -15.3170 N.am 77 TRP -0.4157
- 1305 CA 1.7130 1.8050 -16.6350 C.3 77 TRP -0.0275
- 1306 C 0.2070 1.5280 -16.5850 C.2 77 TRP 0.5973
- 1307 O -0.5550 2.0830 -17.4240 O.2 77 TRP -0.5679
- 1308 CB 2.3890 0.6680 -17.3910 C.3 77 TRP -0.0050
- 1309 CG 1.9810 0.5370 -18.8340 C.ar 77 TRP -0.1415
- 1310 CD1 1.0820 -0.3570 -19.3580 C.ar 77 TRP -0.1638
- 1311 CD2 2.4370 1.3330 -19.9290 C.ar 77 TRP 0.1243
- 1312 NE1 0.9700 -0.1780 -20.7210 N.ar 77 TRP -0.3418
- 1313 CE2 1.7930 0.8520 -21.1030 C.ar 77 TRP 0.1380
- 1314 CE3 3.3490 2.4090 -20.0520 C.ar 77 TRP -0.2387
- 1315 CZ2 2.0080 1.4200 -22.3590 C.ar 77 TRP -0.2601
- 1316 CZ3 3.5770 2.9520 -21.3040 C.ar 77 TRP -0.1972
- 1317 CH2 2.9320 2.4530 -22.4540 C.ar 77 TRP -0.1134
- 1318 H 2.7081 1.1787 -14.8643 H 77 TRP 0.2719
- 1319 HA 1.8684 2.7247 -17.1990 H 77 TRP 0.1123
- 1320 HB2 3.4661 0.8320 -17.3571 H 77 TRP 0.0339
- 1321 HB3 2.1648 -0.2689 -16.8810 H 77 TRP 0.0339
- 1322 HD1 0.5398 -1.0950 -18.7855 H 77 TRP 0.2062
- 1323 HE3 3.8581 2.7993 -19.1832 H 77 TRP 0.1700
- 1324 HZ2 1.4736 1.0681 -23.2290 H 77 TRP 0.1572
- 1325 HZ3 4.2657 3.7780 -21.4027 H 77 TRP 0.1447
- 1326 HH2 3.1589 2.8788 -23.4202 H 77 TRP 0.1417
- 1327 HE1 0.3788 -0.7170 -21.3375 H 77 TRP 0.3412
- 1328 N -0.2580 0.6840 -15.6520 N.am 78 ASN -0.4157
- 1329 CA -1.6540 0.3050 -15.6360 C.3 78 ASN 0.0143
- 1330 C -2.2050 0.2180 -14.2270 C.2 78 ASN 0.5973
- 1331 O -1.4510 0.2070 -13.2490 O.2 78 ASN -0.5679
- 1332 CB -1.9120 -0.9740 -16.4580 C.3 78 ASN -0.2041
- 1333 CG -1.2510 -2.2060 -15.8910 C.2 78 ASN 0.7130
- 1334 OD1 -1.1830 -2.3730 -14.6710 O.2 78 ASN -0.5931
- 1335 ND2 -0.8560 -3.1250 -16.7460 N.am 78 ASN -0.9191
- 1336 H 0.3710 0.3104 -14.9557 H 78 ASN 0.2719
- 1337 HA -2.1988 1.1078 -16.1328 H 78 ASN 0.1048
- 1338 HB2 -1.5340 -0.8153 -17.4680 H 78 ASN 0.0797
- 1339 HB3 -2.9871 -1.1460 -16.5096 H 78 ASN 0.0797
- 1340 HD21 -0.9633 -2.9715 -17.7385 H 78 ASN 0.4196
- 1341 HD22 -0.4454 -3.9843 -16.4096 H 78 ASN 0.4196
- 1342 N -3.5270 0.1620 -14.1300 N.am 79 ALA -0.4157
- 1343 CA -4.2150 0.0720 -12.8650 C.3 79 ALA 0.0337
- 1344 C -3.8800 -1.2040 -12.1200 C.2 79 ALA 0.5973
- 1345 O -3.7970 -1.1950 -10.8840 O.2 79 ALA -0.5679
- 1346 CB -5.6960 0.1580 -13.1140 C.3 79 ALA -0.1825
- 1347 H -4.0752 0.1833 -14.9780 H 79 ALA 0.2719
- 1348 HA -3.9180 0.9205 -12.2486 H 79 ALA 0.0823
- 1349 HB1 -6.2289 0.0912 -12.1655 H 79 ALA 0.0603
- 1350 HB2 -5.9287 1.1080 -13.5951 H 79 ALA 0.0603
- 1351 HB3 -6.0037 -0.6625 -13.7622 H 79 ALA 0.0603
- 1352 N -3.6840 -2.3040 -12.8280 N.am 80 GLN -0.4157
- 1353 CA -3.4110 -3.5800 -12.1680 C.3 80 GLN -0.0031
- 1354 C -2.1430 -3.5170 -11.3230 C.2 80 GLN 0.5973
- 1355 O -2.0940 -4.1050 -10.2410 O.2 80 GLN -0.5679
- 1356 CB -3.3200 -4.7000 -13.1960 C.3 80 GLN -0.0036
- 1357 CG -2.9470 -6.0760 -12.6540 C.3 80 GLN -0.0645
- 1358 CD -3.0410 -7.1620 -13.7110 C.2 80 GLN 0.6951
- 1359 OE1 -2.5230 -7.0190 -14.8190 O.2 80 GLN -0.6086
- 1360 NE2 -3.7080 -8.2570 -13.3660 N.am 80 GLN -0.9407
- 1361 H -3.7234 -2.2621 -13.8364 H 80 GLN 0.2719
- 1362 HA -4.2468 -3.8005 -11.5039 H 80 GLN 0.0850
- 1363 HB2 -2.5678 -4.4165 -13.9322 H 80 GLN 0.0171
- 1364 HB3 -4.2821 -4.7800 -13.7020 H 80 GLN 0.0171
- 1365 HG2 -1.9235 -6.0390 -12.2810 H 80 GLN 0.0352
- 1366 HG3 -3.6155 -6.3251 -11.8299 H 80 GLN 0.0352
- 1367 HE21 -4.1166 -8.3303 -12.4453 H 80 GLN 0.4251
- 1368 HE22 -3.8067 -9.0166 -14.0243 H 80 GLN 0.4251
- 1369 N -1.1130 -2.8110 -11.7850 N.am 81 GLU -0.5163
- 1370 CA 0.1070 -2.6720 -10.9650 C.3 81 GLU 0.0397
- 1371 C -0.1810 -2.0120 -9.6280 C.2 81 GLU 0.5366
- 1372 O 0.3530 -2.4020 -8.5940 O.2 81 GLU -0.5819
- 1373 CB 1.1180 -1.7810 -11.6610 C.3 81 GLU 0.0560
- 1374 CG 1.8540 -2.3580 -12.8390 C.3 81 GLU 0.0136
- 1375 CD 2.7430 -1.2700 -13.4130 C.2 81 GLU 0.8054
- 1376 OE1 3.9250 -1.1840 -12.9990 O.co2 81 GLU -0.8188
- 1377 OE2 2.2220 -0.4730 -14.1950 O.co2 81 GLU -0.8188
- 1378 H -1.1660 -2.3721 -12.6931 H 81 GLU 0.2936
- 1379 HA 0.5453 -3.6558 -10.7971 H 81 GLU 0.1105
- 1380 HB2 1.8631 -1.4913 -10.9201 H 81 GLU -0.0173
- 1381 HB3 0.6027 -0.8796 -11.9927 H 81 GLU -0.0173
- 1382 HG2 2.4634 -3.2024 -12.5171 H 81 GLU -0.0425
- 1383 HG3 1.1399 -2.6863 -13.5942 H 81 GLU -0.0425
- 1384 N -1.0390 -0.9960 -9.6430 N.am 82 CYS -0.4157
- 1385 CA -1.3210 -0.2410 -8.4230 C.3 82 CYS 0.0213
- 1386 C -2.2340 -1.0590 -7.4910 C.2 82 CYS 0.5973
- 1387 O -2.0080 -1.1440 -6.2800 O.2 82 CYS -0.5679
- 1388 CB -1.9810 1.0870 -8.7970 C.3 82 CYS -0.1231
- 1389 SG -2.4460 2.0660 -7.3600 S.3 82 CYS -0.3119
- 1390 H -1.5002 -0.7435 -10.5053 H 82 CYS 0.2719
- 1391 HA -0.3821 -0.0368 -7.9084 H 82 CYS 0.1124
- 1392 HB2 -2.8777 0.8777 -9.3802 H 82 CYS 0.1112
- 1393 HB3 -1.2888 1.6652 -9.4091 H 82 CYS 0.1112
- 1394 HG -1.3864 2.2149 -6.5600 H 82 CYS 0.1933
- 1395 N -3.2580 -1.6890 -8.0630 N.am 83 ILE -0.4157
- 1396 CA -4.1330 -2.6050 -7.3240 C.3 83 ILE -0.0597
- 1397 C -3.2970 -3.6890 -6.6320 C.2 83 ILE 0.5973
- 1398 O -3.5140 -3.9980 -5.4630 O.2 83 ILE -0.5679
- 1399 CB -5.2110 -3.2150 -8.2580 C.3 83 ILE 0.1303
- 1400 CG1 -6.2600 -2.1400 -8.6070 C.3 83 ILE -0.0430
- 1401 CG2 -5.8620 -4.4550 -7.6420 C.3 83 ILE -0.3204
- 1402 CD1 -7.1210 -2.4430 -9.8180 C.3 83 ILE -0.0660
- 1403 H -3.4392 -1.5299 -9.0438 H 83 ILE 0.2719
- 1404 HA -4.6442 -2.0308 -6.5513 H 83 ILE 0.0869
- 1405 HB -4.7207 -3.5181 -9.1831 H 83 ILE 0.0187
- 1406 HG12 -6.9189 -2.0210 -7.7469 H 83 ILE 0.0236
- 1407 HG13 -5.7428 -1.1960 -8.7787 H 83 ILE 0.0236
- 1408 HD11 -7.8248 -1.6261 -9.9776 H 83 ILE 0.0186
- 1409 HD12 -7.6713 -3.3687 -9.6498 H 83 ILE 0.0186
- 1410 HD13 -6.4859 -2.5524 -10.6971 H 83 ILE 0.0186
- 1411 HG21 -5.0932 -5.1916 -7.4086 H 83 ILE 0.0882
- 1412 HG22 -6.5713 -4.8826 -8.3506 H 83 ILE 0.0882
- 1413 HG23 -6.3857 -4.1744 -6.7282 H 83 ILE 0.0882
- 1414 N -2.3090 -4.2330 -7.3550 N.am 84 GLN -0.4157
- 1415 CA -1.4270 -5.2380 -6.7830 C.3 84 GLN -0.0031
- 1416 C -0.6650 -4.6760 -5.5800 C.2 84 GLN 0.5973
- 1417 O -0.5010 -5.3740 -4.5650 O.2 84 GLN -0.5679
- 1418 CB -0.4490 -5.7480 -7.8380 C.3 84 GLN -0.0036
- 1419 CG 0.4880 -6.8520 -7.3830 C.3 84 GLN -0.0645
- 1420 CD 1.6680 -7.0030 -8.3210 C.2 84 GLN 0.6951
- 1421 OE1 1.4980 -7.1080 -9.5400 O.2 84 GLN -0.6086
- 1422 NE2 2.8760 -6.9870 -7.7580 N.am 84 GLN -0.9407
- 1423 H -2.1746 -3.9406 -8.3123 H 84 GLN 0.2719
- 1424 HA -2.0352 -6.0765 -6.4438 H 84 GLN 0.0850
- 1425 HB2 -1.0301 -6.1266 -8.6789 H 84 GLN 0.0171
- 1426 HB3 0.1520 -4.9076 -8.1853 H 84 GLN 0.0171
- 1427 HG2 0.8573 -6.6138 -6.3855 H 84 GLN 0.0352
- 1428 HG3 -0.0608 -7.7930 -7.3452 H 84 GLN 0.0352
- 1429 HE21 2.9653 -6.8888 -6.7568 H 84 GLN 0.4251
- 1430 HE22 3.7021 -7.0730 -8.3326 H 84 GLN 0.4251
- 1431 N -0.1920 -3.4320 -5.6820 N.am 85 ASP -0.5163
- 1432 CA 0.4670 -2.8020 -4.5340 C.3 85 ASP 0.0381
- 1433 C -0.4340 -2.7250 -3.3060 C.2 85 ASP 0.5366
- 1434 O 0.0080 -3.0440 -2.1880 O.2 85 ASP -0.5819
- 1435 CB 0.9730 -1.4030 -4.8930 C.3 85 ASP -0.0303
- 1436 CG 2.2210 -1.4200 -5.7540 C.2 85 ASP 0.7994
- 1437 OD1 2.8580 -2.4780 -5.8880 O.co2 85 ASP -0.8014
- 1438 OD2 2.5700 -0.3450 -6.3160 O.co2 85 ASP -0.8014
- 1439 H -0.2881 -2.9248 -6.5501 H 85 ASP 0.2936
- 1440 HA 1.3325 -3.4110 -4.2729 H 85 ASP 0.0880
- 1441 HB2 0.1858 -0.8789 -5.4350 H 85 ASP -0.0122
- 1442 HB3 1.1880 -0.8598 -3.9727 H 85 ASP -0.0122
- 1443 N -1.6910 -2.3190 -3.4710 N.am 86 PHE -0.4157
- 1444 CA -2.6060 -2.3100 -2.3280 C.3 86 PHE -0.0024
- 1445 C -2.7790 -3.7240 -1.7550 C.2 86 PHE 0.5973
- 1446 O -2.7200 -3.9260 -0.5480 O.2 86 PHE -0.5679
- 1447 CB -3.9860 -1.7480 -2.7010 C.3 86 PHE -0.0343
- 1448 CG -4.0540 -0.2490 -2.7470 C.ar 86 PHE 0.0118
- 1449 CD1 -4.2370 0.4630 -1.5710 C.ar 86 PHE -0.1256
- 1450 CD2 -4.0220 0.4360 -3.9430 C.ar 86 PHE -0.1256
- 1451 CE1 -4.3180 1.8490 -1.6020 C.ar 86 PHE -0.1704
- 1452 CE2 -4.1320 1.8220 -3.9710 C.ar 86 PHE -0.1704
- 1453 CZ -4.2750 2.5290 -2.7940 C.ar 86 PHE -0.1072
- 1454 H -2.0120 -2.0186 -4.3803 H 86 PHE 0.2719
- 1455 HA -2.1772 -1.6764 -1.5516 H 86 PHE 0.0978
- 1456 HB2 -4.2554 -2.1316 -3.6850 H 86 PHE 0.0295
- 1457 HB3 -4.7158 -2.1074 -1.9756 H 86 PHE 0.0295
- 1458 HD1 -4.3166 -0.0610 -0.6300 H 86 PHE 0.1330
- 1459 HD2 -3.9103 -0.1097 -4.8683 H 86 PHE 0.1330
- 1460 HE1 -4.4160 2.3986 -0.6775 H 86 PHE 0.1430
- 1461 HE2 -4.1055 2.3460 -4.9150 H 86 PHE 0.1430
- 1462 HZ -4.3523 3.6061 -2.8106 H 86 PHE 0.1297
- 1463 N -2.9550 -4.7100 -2.6250 N.am 87 ASN -0.4157
- 1464 CA -3.1080 -6.0740 -2.1540 C.3 87 ASN 0.0143
- 1465 C -1.8830 -6.6350 -1.4710 C.2 87 ASN 0.5973
- 1466 O -1.9970 -7.3490 -0.4650 O.2 87 ASN -0.5679
- 1467 CB -3.5830 -6.9730 -3.2700 C.3 87 ASN -0.2041
- 1468 CG -5.0600 -6.8060 -3.5310 C.2 87 ASN 0.7130
- 1469 OD1 -5.8500 -6.7050 -2.5810 O.2 87 ASN -0.5931
- 1470 ND2 -5.4410 -6.7440 -4.7760 N.am 87 ASN -0.9191
- 1471 H -2.9825 -4.5113 -3.6149 H 87 ASN 0.2719
- 1472 HA -3.9017 -6.0586 -1.4070 H 87 ASN 0.1048
- 1473 HB2 -3.0338 -6.7277 -4.1790 H 87 ASN 0.0797
- 1474 HB3 -3.3833 -8.0104 -3.0017 H 87 ASN 0.0797
- 1475 HD21 -4.7591 -6.8195 -5.5172 H 87 ASN 0.4196
- 1476 HD22 -6.4182 -6.6204 -4.9995 H 87 ASN 0.4196
- 1477 N -0.6990 -6.2690 -1.9480 N.am 88 THR -0.4157
- 1478 CA 0.5350 -6.6130 -1.2560 C.3 88 THR -0.0389
- 1479 C 0.5570 -6.0270 0.1480 C.2 88 THR 0.5973
- 1480 O 0.9410 -6.7140 1.0900 O.2 88 THR -0.5679
- 1481 CB 1.7450 -6.1360 -2.0800 C.3 88 THR 0.3654
- 1482 OG1 1.7390 -6.8720 -3.2970 O.3 88 THR -0.6761
- 1483 CG2 3.0200 -6.4000 -1.3620 C.3 88 THR -0.2438
- 1484 H -0.6535 -5.7414 -2.8081 H 88 THR 0.2719
- 1485 HA 0.5869 -7.6985 -1.1724 H 88 THR 0.1007
- 1486 HB 1.6525 -5.0706 -2.2910 H 88 THR 0.0043
- 1487 HG1 1.8096 -7.8097 -3.1039 H 88 THR 0.4102
- 1488 HG21 3.8572 -6.0528 -1.9675 H 88 THR 0.0642
- 1489 HG22 3.0166 -5.8703 -0.4094 H 88 THR 0.0642
- 1490 HG23 3.1208 -7.4703 -1.1822 H 88 THR 0.0642
- 1491 N 0.2000 -4.7590 0.2710 N.am 89 MET -0.4157
- 1492 CA 0.1840 -4.1170 1.5600 C.3 89 MET -0.0237
- 1493 C -0.7290 -4.8800 2.5320 C.2 89 MET 0.5973
- 1494 O -0.3390 -5.1460 3.6980 O.2 89 MET -0.5679
- 1495 CB -0.2750 -2.6650 1.4170 C.3 89 MET 0.0342
- 1496 CG -0.3230 -1.9380 2.7610 C.3 89 MET 0.0018
- 1497 SD -0.9660 -0.2710 2.5270 S.3 89 MET -0.2737
- 1498 CE -2.7130 -0.5890 2.3460 C.3 89 MET -0.0536
- 1499 H -0.0649 -4.2341 -0.5503 H 89 MET 0.2719
- 1500 HA 1.1974 -4.1216 1.9614 H 89 MET 0.0880
- 1501 HB2 0.4188 -2.1411 0.7595 H 89 MET 0.0241
- 1502 HB3 -1.2687 -2.6493 0.9693 H 89 MET 0.0241
- 1503 HG2 0.6821 -1.8832 3.1792 H 89 MET 0.0440
- 1504 HG3 -0.9716 -2.4842 3.4459 H 89 MET 0.0440
- 1505 HE1 -3.2404 0.3527 2.1940 H 89 MET 0.0684
- 1506 HE2 -3.0889 -1.0744 3.2467 H 89 MET 0.0684
- 1507 HE3 -2.8768 -1.2399 1.4871 H 89 MET 0.0684
- 1508 N -1.9490 -5.2080 2.1140 N.am 90 PHE -0.4157
- 1509 CA -2.8670 -5.8830 3.0120 C.3 90 PHE -0.0024
- 1510 C -2.3460 -7.2730 3.3640 C.2 90 PHE 0.5973
- 1511 O -2.3130 -7.6740 4.5350 O.2 90 PHE -0.5679
- 1512 CB -4.2650 -6.0040 2.4200 C.3 90 PHE -0.0343
- 1513 CG -4.9410 -4.6770 2.1370 C.ar 90 PHE 0.0118
- 1514 CD1 -5.0410 -3.7010 3.1330 C.ar 90 PHE -0.1256
- 1515 CD2 -5.4840 -4.4090 0.8760 C.ar 90 PHE -0.1256
- 1516 CE1 -5.6610 -2.4880 2.8840 C.ar 90 PHE -0.1704
- 1517 CE2 -6.0940 -3.1830 0.6370 C.ar 90 PHE -0.1704
- 1518 CZ -6.1770 -2.2380 1.6320 C.ar 90 PHE -0.1072
- 1519 H -2.2360 -4.9870 1.1712 H 90 PHE 0.2719
- 1520 HA -2.9349 -5.3012 3.9312 H 90 PHE 0.0978
- 1521 HB2 -4.1919 -6.5561 1.4830 H 90 PHE 0.0295
- 1522 HB3 -4.8879 -6.5718 3.1111 H 90 PHE 0.0295
- 1523 HD1 -4.6283 -3.8961 4.1118 H 90 PHE 0.1330
- 1524 HD2 -5.4296 -5.1504 0.0926 H 90 PHE 0.1330
- 1525 HE1 -5.7391 -1.7453 3.6642 H 90 PHE 0.1430
- 1526 HE2 -6.5062 -2.9711 -0.3385 H 90 PHE 0.1430
- 1527 HZ -6.6520 -1.2894 1.4296 H 90 PHE 0.1297
- 1528 N -1.9070 -8.0150 2.3520 N.am 91 THR -0.4157
- 1529 CA -1.3870 -9.3660 2.5560 C.3 91 THR -0.0389
- 1530 C -0.2100 -9.3850 3.5250 C.2 91 THR 0.5973
- 1531 O -0.1300 -10.2600 4.3900 O.2 91 THR -0.5679
- 1532 CB -0.9930 -10.0000 1.2020 C.3 91 THR 0.3654
- 1533 OG1 -2.1580 -10.1050 0.3790 O.3 91 THR -0.6761
- 1534 CG2 -0.3860 -11.3810 1.3960 C.3 91 THR -0.2438
- 1535 H -1.9335 -7.6349 1.4166 H 91 THR 0.2719
- 1536 HA -2.1852 -9.9696 2.9879 H 91 THR 0.1007
- 1537 HB -0.2646 -9.3577 0.7071 H 91 THR 0.0043
- 1538 HG1 -2.7987 -10.6802 0.8036 H 91 THR 0.4102
- 1539 HG21 -0.1193 -11.8007 0.4261 H 91 THR 0.0642
- 1540 HG22 0.5075 -11.3012 2.0152 H 91 THR 0.0642
- 1541 HG23 -1.1109 -12.0309 1.8862 H 91 THR 0.0642
- 1542 N 0.7130 -8.4240 3.4060 N.am 92 ASN -0.4157
- 1543 CA 1.8510 -8.3750 4.3160 C.3 92 ASN 0.0143
- 1544 C 1.3870 -8.2650 5.7540 C.2 92 ASN 0.5973
- 1545 O 1.9290 -8.9080 6.6570 O.2 92 ASN -0.5679
- 1546 CB 2.7510 -7.1780 4.0170 C.3 92 ASN -0.2041
- 1547 CG 3.4900 -7.2960 2.6970 C.2 92 ASN 0.7130
- 1548 OD1 3.6010 -8.3670 2.1000 O.2 92 ASN -0.5931
- 1549 ND2 4.0220 -6.1730 2.2590 N.am 92 ASN -0.9191
- 1550 H 0.6208 -7.7274 2.6805 H 92 ASN 0.2719
- 1551 HA 2.4324 -9.2899 4.2025 H 92 ASN 0.1048
- 1552 HB2 2.1337 -6.2801 3.9884 H 92 ASN 0.0797
- 1553 HB3 3.4806 -7.0775 4.8205 H 92 ASN 0.0797
- 1554 HD21 3.9114 -5.3210 2.7900 H 92 ASN 0.4196
- 1555 HD22 4.5404 -6.1642 1.3922 H 92 ASN 0.4196
- 1556 N 0.3740 -7.4360 5.9810 N.am 93 CYS -0.4157
- 1557 CA -0.1170 -7.2190 7.3160 C.3 93 CYS 0.0213
- 1558 C -0.7050 -8.5180 7.8850 C.2 93 CYS 0.5973
- 1559 O -0.4370 -8.9010 9.0300 O.2 93 CYS -0.5679
- 1560 CB -1.1840 -6.1350 7.3180 C.3 93 CYS -0.1231
- 1561 SG -1.9070 -5.7150 8.9050 S.3 93 CYS -0.3119
- 1562 H -0.0571 -6.9518 5.2065 H 93 CYS 0.2719
- 1563 HA 0.7111 -6.8999 7.9488 H 93 CYS 0.1124
- 1564 HB2 -0.7347 -5.2294 6.9104 H 93 CYS 0.1112
- 1565 HB3 -1.9870 -6.4467 6.6501 H 93 CYS 0.1112
- 1566 HG -3.0376 -6.4059 9.0761 H 93 CYS 0.1933
- 1567 N -1.4680 -9.2410 7.0650 N.am 94 TYR -0.4157
- 1568 CA -2.0870 -10.4960 7.5010 C.3 94 TYR -0.0014
- 1569 C -1.0470 -11.5980 7.7030 C.2 94 TYR 0.5973
- 1570 O -1.1920 -12.4340 8.6290 O.2 94 TYR -0.5679
- 1571 CB -3.1690 -10.9330 6.5170 C.3 94 TYR -0.0152
- 1572 CG -4.2180 -9.8720 6.2320 C.ar 94 TYR -0.0011
- 1573 CD1 -4.6810 -9.0290 7.2410 C.ar 94 TYR -0.1906
- 1574 CD2 -4.7930 -9.7790 4.9620 C.ar 94 TYR -0.1906
- 1575 CE1 -5.6420 -8.0740 6.9820 C.ar 94 TYR -0.2341
- 1576 CE2 -5.7660 -8.8370 4.6910 C.ar 94 TYR -0.2341
- 1577 CZ -6.1740 -7.9790 5.7190 C.ar 94 TYR 0.3226
- 1578 OH -7.1360 -7.0240 5.4780 O.3 94 TYR -0.5579
- 1579 H -1.6231 -8.9164 6.1213 H 94 TYR 0.2719
- 1580 HA -2.5671 -10.3127 8.4622 H 94 TYR 0.0876
- 1581 HB2 -3.6716 -11.8083 6.9285 H 94 TYR 0.0295
- 1582 HB3 -2.6930 -11.2139 5.5775 H 94 TYR 0.0295
- 1583 HD1 -4.2816 -9.1250 8.2398 H 94 TYR 0.1699
- 1584 HD2 -4.4722 -10.4530 4.1815 H 94 TYR 0.1699
- 1585 HE1 -5.9730 -7.4074 7.7646 H 94 TYR 0.1656
- 1586 HE2 -6.2031 -8.7639 3.7061 H 94 TYR 0.1656
- 1587 HH -7.9983 -7.4433 5.4306 H 94 TYR 0.3992
- 1588 N -0.0120 -11.6140 6.8690 N.am 95 ILE -0.4157
- 1589 CA 1.0620 -12.5820 7.0240 C.3 95 ILE -0.0597
- 1590 C 1.8290 -12.3410 8.3090 C.2 95 ILE 0.5973
- 1591 O 2.0080 -13.2750 9.1460 O.2 95 ILE -0.5679
- 1592 CB 2.0260 -12.5750 5.8400 C.3 95 ILE 0.1303
- 1593 CG1 1.3570 -13.1410 4.5870 C.3 95 ILE -0.0430
- 1594 CG2 3.2850 -13.3560 6.2000 C.3 95 ILE -0.3204
- 1595 CD1 2.2050 -12.9870 3.3570 C.3 95 ILE -0.0660
- 1596 H 0.0291 -10.9429 6.1154 H 95 ILE 0.2719
- 1597 HA 0.6127 -13.5733 7.0836 H 95 ILE 0.0869
- 1598 HB 2.3109 -11.5425 5.6380 H 95 ILE 0.0187
- 1599 HG12 1.1617 -14.2016 4.7451 H 95 ILE 0.0236
- 1600 HG13 0.4090 -12.6266 4.4294 H 95 ILE 0.0236
- 1601 HG21 3.7706 -13.7038 5.2882 H 95 ILE 0.0882
- 1602 HG22 3.9680 -12.7097 6.7513 H 95 ILE 0.0882
- 1603 HG23 3.0168 -14.2127 6.8182 H 95 ILE 0.0882
- 1604 HD11 1.6802 -13.4061 2.4985 H 95 ILE 0.0186
- 1605 HD12 3.1487 -13.5138 3.4983 H 95 ILE 0.0186
- 1606 HD13 2.4020 -11.9294 3.1816 H 95 ILE 0.0186
- 1607 N 2.2730 -11.1070 8.5150 N.am 96 TYR -0.4157
- 1608 CA 3.1190 -10.8350 9.6670 C.3 96 TYR -0.0014
- 1609 C 2.4240 -10.9640 11.0240 C.2 96 TYR 0.5973
- 1610 O 2.9870 -11.4930 11.9630 O.2 96 TYR -0.5679
- 1611 CB 3.8200 -9.4730 9.5070 C.3 96 TYR -0.0152
- 1612 CG 4.7710 -9.2200 10.6390 C.ar 96 TYR -0.0011
- 1613 CD1 5.9970 -9.8960 10.7070 C.ar 96 TYR -0.1906
- 1614 CD2 4.4330 -8.3590 11.6860 C.ar 96 TYR -0.1906
- 1615 CE1 6.8520 -9.6920 11.7830 C.ar 96 TYR -0.2341
- 1616 CE2 5.2830 -8.1500 12.7560 C.ar 96 TYR -0.2341
- 1617 CZ 6.4900 -8.8210 12.8090 C.ar 96 TYR 0.3226
- 1618 OH 7.3370 -8.6300 13.8730 O.3 96 TYR -0.5579
- 1619 H 2.0257 -10.3635 7.8776 H 96 TYR 0.2719
- 1620 HA 3.9066 -11.5884 9.6534 H 96 TYR 0.0876
- 1621 HB2 3.0673 -8.6848 9.4914 H 96 TYR 0.0295
- 1622 HB3 4.3708 -9.4615 8.5665 H 96 TYR 0.0295
- 1623 HD1 6.2785 -10.5789 9.9190 H 96 TYR 0.1699
- 1624 HD2 3.4841 -7.8439 11.6588 H 96 TYR 0.1699
- 1625 HE1 7.7991 -10.2094 11.8244 H 96 TYR 0.1656
- 1626 HE2 5.0057 -7.4669 13.5452 H 96 TYR 0.1656
- 1627 HH 8.1476 -8.2172 13.5663 H 96 TYR 0.3992
- 1628 N 1.2040 -10.4580 11.1040 N.am 97 ASN -0.4157
- 1629 CA 0.4900 -10.2930 12.3650 C.3 97 ASN 0.0143
- 1630 C -0.4430 -11.4780 12.6680 C.2 97 ASN 0.5973
- 1631 O -0.5030 -12.4300 11.9050 O.2 97 ASN -0.5679
- 1632 CB -0.2690 -8.9760 12.3010 C.3 97 ASN -0.2041
- 1633 CG 0.6580 -7.7820 12.2370 C.2 97 ASN 0.7130
- 1634 OD1 1.2680 -7.4110 13.2200 O.2 97 ASN -0.5931
- 1635 ND2 0.7550 -7.1780 11.0690 N.am 97 ASN -0.9191
- 1636 H 0.7452 -10.1723 10.2508 H 97 ASN 0.2719
- 1637 HA 1.2253 -10.2242 13.1667 H 97 ASN 0.1048
- 1638 HB2 -0.8999 -8.9779 11.4121 H 97 ASN 0.0797
- 1639 HB3 -0.9011 -8.8875 13.1846 H 97 ASN 0.0797
- 1640 HD21 0.2275 -7.5198 10.2784 H 97 ASN 0.4196
- 1641 HD22 1.3568 -6.3736 10.9649 H 97 ASN 0.4196
- 1642 N -1.1990 -11.4160 13.7710 N.am 98 LYS -0.3479
- 1643 CA -2.0910 -12.5430 14.2000 C.3 98 LYS -0.2400
- 1644 C -3.5470 -12.1470 13.9780 C.2 98 LYS 0.7341
- 1645 O -3.8690 -10.9720 14.0950 O.2 98 LYS -0.5894
- 1646 CB -1.9110 -12.9300 15.6860 C.3 98 LYS -0.0094
- 1647 CG -0.5120 -12.7750 16.2670 C.3 98 LYS 0.0187
- 1648 CD -0.3370 -13.5090 17.5860 C.3 98 LYS -0.0479
- 1649 CE -0.3080 -12.5420 18.7570 C.3 98 LYS -0.0143
- 1650 NZ 0.2780 -13.1550 19.9790 N.4 98 LYS -0.3854
- 1651 H -1.1676 -10.5790 14.3354 H 98 LYS 0.2747
- 1652 HA -1.8701 -13.4150 13.5844 H 98 LYS 0.1426
- 1653 HB2 -2.5840 -12.3058 16.2739 H 98 LYS 0.0362
- 1654 HB3 -2.2171 -13.9691 15.8070 H 98 LYS 0.0362
- 1655 HG2 0.2082 -13.1702 15.5506 H 98 LYS 0.0103
- 1656 HG3 -0.3098 -11.7153 16.4230 H 98 LYS 0.0103
- 1657 HD2 -1.1674 -14.2025 17.7190 H 98 LYS 0.0621
- 1658 HD3 0.5973 -14.0700 17.5620 H 98 LYS 0.0621
- 1659 HE2 0.2890 -11.6732 18.4797 H 98 LYS 0.1135
- 1660 HE3 -1.3257 -12.2183 18.9753 H 98 LYS 0.1135
- 1661 HZ1 0.2771 -12.4787 20.7291 H 98 LYS 0.3400
- 1662 HZ2 -0.2718 -13.9580 20.2493 H 98 LYS 0.3400
- 1663 HZ3 1.2265 -13.4451 19.7884 H 98 LYS 0.3400
- 1664 N -4.4490 -13.1280 13.7020 N.am 99 PRO -0.2548
- 1665 CA -5.8600 -12.7470 13.4950 C.3 99 PRO -0.0266
- 1666 C -6.4070 -11.9710 14.6870 C.2 99 PRO 0.5896
- 1667 O -6.1300 -12.3030 15.8440 O.2 99 PRO -0.5748
- 1668 CB -6.6080 -14.0840 13.3820 C.3 99 PRO -0.0070
- 1669 CG -5.5670 -15.1270 13.1960 C.3 99 PRO 0.0189
- 1670 CD -4.2460 -14.5860 13.6430 C.3 99 PRO 0.0192
- 1671 HA -5.9698 -12.1680 12.5780 H 99 PRO 0.0641
- 1672 HB2 -7.2835 -14.0678 12.5267 H 99 PRO 0.0253
- 1673 HB3 -7.1690 -14.2759 14.2966 H 99 PRO 0.0253
- 1674 HG2 -5.5108 -15.4026 12.1429 H 99 PRO 0.0213
- 1675 HG3 -5.8209 -16.0053 13.7896 H 99 PRO 0.0213
- 1676 HD2 -3.9807 -14.9785 14.6247 H 99 PRO 0.0391
- 1677 HD3 -3.4716 -14.8308 12.9160 H 99 PRO 0.0391
- 1678 N -7.1760 -10.9290 14.3950 N.am 100 GLY -0.4157
- 1679 CA -7.7670 -10.1210 15.4400 C.3 100 GLY -0.0252
- 1680 C -6.8610 -9.0790 16.0760 C.2 100 GLY 0.5973
- 1681 O -7.3490 -8.2670 16.8630 O.2 100 GLY -0.5679
- 1682 H -7.3514 -10.6964 13.4279 H 100 GLY 0.2719
- 1683 HA2 -8.6241 -9.6002 15.0130 H 100 GLY 0.0698
- 1684 HA3 -8.1270 -10.7863 16.2248 H 100 GLY 0.0698
- 1685 N -5.5530 -9.0940 15.7860 N.am 101 ASP -0.5163
- 1686 CA -4.6810 -8.0080 16.2610 C.3 101 ASP 0.0381
- 1687 C -5.2740 -6.7130 15.7660 C.2 101 ASP 0.5366
- 1688 O -5.9000 -6.6770 14.6990 O.2 101 ASP -0.5819
- 1689 CB -3.2680 -8.1010 15.6880 C.3 101 ASP -0.0303
- 1690 CG -2.4040 -9.1190 16.3840 C.2 101 ASP 0.7994
- 1691 OD1 -2.7310 -9.5770 17.4920 O.co2 101 ASP -0.8014
- 1692 OD2 -1.3680 -9.4420 15.7720 O.co2 101 ASP -0.8014
- 1693 H -5.1654 -9.8510 15.2412 H 101 ASP 0.2936
- 1694 HA -4.6430 -8.0090 17.3503 H 101 ASP 0.0880
- 1695 HB2 -3.3400 -8.3720 14.6347 H 101 ASP -0.0122
- 1696 HB3 -2.7920 -7.1236 15.7673 H 101 ASP -0.0122
- 1697 N -5.0710 -5.6490 16.5280 N.am 102 ASP -0.5163
- 1698 CA -5.5710 -4.3390 16.1610 C.3 102 ASP 0.0381
- 1699 C -5.2050 -3.9810 14.7470 C.2 102 ASP 0.5366
- 1700 O -6.0700 -3.5170 13.9900 O.2 102 ASP -0.5819
- 1701 CB -5.0610 -3.2580 17.1220 C.3 102 ASP -0.0303
- 1702 CG -5.8220 -3.2360 18.4130 C.2 102 ASP 0.7994
- 1703 OD1 -6.9930 -3.7250 18.4330 O.co2 102 ASP -0.8014
- 1704 OD2 -5.2520 -2.7230 19.3990 O.co2 102 ASP -0.8014
- 1705 H -4.5533 -5.7533 17.3889 H 102 ASP 0.2936
- 1706 HA -6.6585 -4.3635 16.2302 H 102 ASP 0.0880
- 1707 HB2 -5.1615 -2.2856 16.6399 H 102 ASP -0.0122
- 1708 HB3 -4.0077 -3.4410 17.3345 H 102 ASP -0.0122
- 1709 N -3.9320 -4.1700 14.3850 N.am 103 ILE -0.4157
- 1710 CA -3.4760 -3.7880 13.0520 C.3 103 ILE -0.0597
- 1711 C -4.2320 -4.5730 11.9620 C.2 103 ILE 0.5973
- 1712 O -4.4850 -4.0210 10.9060 O.2 103 ILE -0.5679
- 1713 CB -1.9340 -3.9520 12.8930 C.3 103 ILE 0.1303
- 1714 CG1 -1.4350 -3.2880 11.6030 C.3 103 ILE -0.0430
- 1715 CG2 -1.5020 -5.4160 13.0180 C.3 103 ILE -0.3204
- 1716 CD1 -1.4780 -1.8020 11.7030 C.3 103 ILE -0.0660
- 1717 H -3.2807 -4.5803 15.0389 H 103 ILE 0.2719
- 1718 HA -3.7089 -2.7319 12.9162 H 103 ILE 0.0869
- 1719 HB -1.4729 -3.4155 13.7223 H 103 ILE 0.0187
- 1720 HG12 -0.4074 -3.6010 11.4180 H 103 ILE 0.0236
- 1721 HG13 -2.0615 -3.6085 10.7706 H 103 ILE 0.0236
- 1722 HG21 -0.4206 -5.4875 12.9013 H 103 ILE 0.0882
- 1723 HG22 -1.7873 -5.7962 13.9989 H 103 ILE 0.0882
- 1724 HG23 -1.9909 -6.0065 12.2432 H 103 ILE 0.0882
- 1725 HD11 -1.1178 -1.3641 10.7721 H 103 ILE 0.0186
- 1726 HD12 -0.8440 -1.4751 12.5272 H 103 ILE 0.0186
- 1727 HD13 -2.5035 -1.4795 11.8833 H 103 ILE 0.0186
- 1728 N -4.5600 -5.8420 12.2280 N.am 104 VAL -0.4157
- 1729 CA -5.3120 -6.6800 11.2720 C.3 104 VAL -0.0875
- 1730 C -6.7270 -6.1400 11.0830 C.2 104 VAL 0.5973
- 1731 O -7.1960 -6.0290 9.9650 O.2 104 VAL -0.5679
- 1732 CB -5.3130 -8.1650 11.6790 C.3 104 VAL 0.2985
- 1733 CG1 -6.2680 -8.9710 10.8260 C.3 104 VAL -0.3192
- 1734 CG2 -3.9000 -8.7290 11.5800 C.3 104 VAL -0.3192
- 1735 H -4.2838 -6.2413 13.1136 H 104 VAL 0.2719
- 1736 HA -4.8059 -6.6078 10.3093 H 104 VAL 0.0969
- 1737 HB -5.6380 -8.2355 12.7170 H 104 VAL -0.0297
- 1738 HG11 -7.2714 -8.5535 10.9095 H 104 VAL 0.0791
- 1739 HG12 -5.9449 -8.9344 9.7856 H 104 VAL 0.0791
- 1740 HG13 -6.2755 -10.0060 11.1679 H 104 VAL 0.0791
- 1741 HG21 -3.9066 -9.7799 11.8691 H 104 VAL 0.0791
- 1742 HG22 -3.2398 -8.1734 12.2460 H 104 VAL 0.0791
- 1743 HG23 -3.5429 -8.6366 10.5543 H 104 VAL 0.0791
- 1744 N -7.3850 -5.7420 12.1660 N.am 105 LEU -0.4157
- 1745 CA -8.7010 -5.1160 12.0730 C.3 105 LEU -0.0518
- 1746 C -8.6360 -3.8120 11.2690 C.2 105 LEU 0.5973
- 1747 O -9.5570 -3.4620 10.5190 O.2 105 LEU -0.5679
- 1748 CB -9.2350 -4.8270 13.4890 C.3 105 LEU -0.1102
- 1749 CG -9.5370 -6.0580 14.3540 C.3 105 LEU 0.3531
- 1750 CD1 -10.0030 -5.6330 15.7380 C.3 105 LEU -0.4121
- 1751 CD2 -10.6160 -6.9080 13.7090 C.3 105 LEU -0.4121
- 1752 H -6.9654 -5.8754 13.0750 H 105 LEU 0.2719
- 1753 HA -9.3832 -5.8038 11.5733 H 105 LEU 0.0922
- 1754 HB2 -10.1574 -4.2552 13.3880 H 105 LEU 0.0457
- 1755 HB3 -8.5043 -4.2104 14.0124 H 105 LEU 0.0457
- 1756 HG -8.6291 -6.6530 14.4530 H 105 LEU -0.0361
- 1757 HD11 -9.2335 -5.0215 16.2092 H 105 LEU 0.1000
- 1758 HD12 -10.9228 -5.0548 15.6497 H 105 LEU 0.1000
- 1759 HD13 -10.1872 -6.5180 16.3470 H 105 LEU 0.1000
- 1760 HD21 -10.2903 -7.2174 12.7159 H 105 LEU 0.1000
- 1761 HD22 -10.7983 -7.7903 14.3225 H 105 LEU 0.1000
- 1762 HD23 -11.5346 -6.3273 13.6256 H 105 LEU 0.1000
- 1763 N -7.5630 -3.0590 11.4680 N.am 106 MET -0.4157
- 1764 CA -7.3620 -1.8080 10.7230 C.3 106 MET -0.0237
- 1765 C -7.2200 -2.0800 9.2290 C.2 106 MET 0.5973
- 1766 O -7.9110 -1.4660 8.4110 O.2 106 MET -0.5679
- 1767 CB -6.1540 -1.0800 11.2630 C.3 106 MET 0.0342
- 1768 CG -6.3880 -0.6060 12.6840 C.3 106 MET 0.0018
- 1769 SD -4.9040 -0.0900 13.5780 S.3 106 MET -0.2737
- 1770 CE -4.9190 1.6540 13.1910 C.3 106 MET -0.0536
- 1771 H -6.8712 -3.3503 12.1438 H 106 MET 0.2719
- 1772 HA -8.2373 -1.1762 10.8736 H 106 MET 0.0880
- 1773 HB2 -5.2977 -1.7543 11.2499 H 106 MET 0.0241
- 1774 HB3 -5.9416 -0.2193 10.6289 H 106 MET 0.0241
- 1775 HG2 -7.0718 0.2421 12.6481 H 106 MET 0.0440
- 1776 HG3 -6.8653 -1.4112 13.2426 H 106 MET 0.0440
- 1777 HE1 -5.8621 2.0913 13.5187 H 106 MET 0.0684
- 1778 HE2 -4.8112 1.7880 12.1147 H 106 MET 0.0684
- 1779 HE3 -4.0926 2.1469 13.7031 H 106 MET 0.0684
- 1780 N -6.3420 -3.0110 8.8870 N.am 107 ALA -0.4157
- 1781 CA -6.1950 -3.3900 7.4930 C.3 107 ALA 0.0337
- 1782 C -7.5140 -3.8890 6.9070 C.2 107 ALA 0.5973
- 1783 O -7.8540 -3.5600 5.7630 O.2 107 ALA -0.5679
- 1784 CB -5.1140 -4.4380 7.3560 C.3 107 ALA -0.1825
- 1785 H -5.7757 -3.4565 9.5947 H 107 ALA 0.2719
- 1786 HA -5.8861 -2.5080 6.9319 H 107 ALA 0.0823
- 1787 HB1 -5.0091 -4.7177 6.3077 H 107 ALA 0.0603
- 1788 HB2 -4.1692 -4.0348 7.7205 H 107 ALA 0.0603
- 1789 HB3 -5.3839 -5.3170 7.9413 H 107 ALA 0.0603
- 1790 N -8.2790 -4.6840 7.6370 N.am 108 GLU -0.5163
- 1791 CA -9.5340 -5.2090 7.1220 C.3 108 GLU 0.0397
- 1792 C -10.5170 -4.0740 6.8430 C.2 108 GLU 0.5366
- 1793 O -11.2440 -4.1080 5.8530 O.2 108 GLU -0.5819
- 1794 CB -10.1510 -6.1890 8.1260 C.3 108 GLU 0.0560
- 1795 CG -9.4560 -7.5450 8.1240 C.3 108 GLU 0.0136
- 1796 CD -9.9510 -8.4910 9.1870 C.2 108 GLU 0.8054
- 1797 OE1 -10.6950 -8.0360 10.1000 O.co2 108 GLU -0.8188
- 1798 OE2 -9.5540 -9.6780 9.1370 O.co2 108 GLU -0.8188
- 1799 H -7.9856 -4.9315 8.5712 H 108 GLU 0.2936
- 1800 HA -9.3366 -5.7391 6.1903 H 108 GLU 0.1105
- 1801 HB2 -10.0749 -5.7593 9.1249 H 108 GLU -0.0173
- 1802 HB3 -11.2036 -6.3306 7.8810 H 108 GLU -0.0173
- 1803 HG2 -9.6153 -8.0098 7.1510 H 108 GLU -0.0425
- 1804 HG3 -8.3865 -7.3894 8.2657 H 108 GLU -0.0425
- 1805 N -10.5430 -3.0560 7.7080 N.am 109 ALA -0.4157
- 1806 CA -11.4410 -1.9230 7.4730 C.3 109 ALA 0.0337
- 1807 C -11.0500 -1.1470 6.2040 C.2 109 ALA 0.5973
- 1808 O -11.8940 -0.7550 5.3890 O.2 109 ALA -0.5679
- 1809 CB -11.4680 -1.0070 8.6890 C.3 109 ALA -0.1825
- 1810 H -9.9450 -3.0677 8.5218 H 109 ALA 0.2719
- 1811 HA -12.4468 -2.3172 7.3281 H 109 ALA 0.0823
- 1812 HB1 -12.1397 -0.1698 8.4990 H 109 ALA 0.0603
- 1813 HB2 -11.8201 -1.5653 9.5564 H 109 ALA 0.0603
- 1814 HB3 -10.4636 -0.6303 8.8825 H 109 ALA 0.0603
- 1815 N -9.7540 -0.9290 6.0170 N.am 110 LEU -0.4157
- 1816 CA -9.2830 -0.2610 4.8080 C.3 110 LEU -0.0518
- 1817 C -9.5270 -1.1240 3.5800 C.2 110 LEU 0.5973
- 1818 O -9.8820 -0.5980 2.5130 O.2 110 LEU -0.5679
- 1819 CB -7.8040 0.0730 4.9160 C.3 110 LEU -0.1102
- 1820 CG -7.3850 0.9700 6.0870 C.3 110 LEU 0.3531
- 1821 CD1 -5.8710 1.0600 6.1500 C.3 110 LEU -0.4121
- 1822 CD2 -7.9830 2.3510 5.9450 C.3 110 LEU -0.4121
- 1823 H -9.0892 -1.2275 6.7163 H 110 LEU 0.2719
- 1824 HA -9.8383 0.6696 4.6905 H 110 LEU 0.0922
- 1825 HB2 -7.2591 -0.8665 5.0082 H 110 LEU 0.0457
- 1826 HB3 -7.4953 0.5564 3.9891 H 110 LEU 0.0457
- 1827 HG -7.7474 0.5261 7.0142 H 110 LEU -0.0361
- 1828 HD11 -5.4510 0.0594 6.2523 H 110 LEU 0.1000
- 1829 HD12 -5.5787 1.6659 7.0076 H 110 LEU 0.1000
- 1830 HD13 -5.4960 1.5198 5.2356 H 110 LEU 0.1000
- 1831 HD21 -9.0694 2.2743 5.9008 H 110 LEU 0.1000
- 1832 HD22 -7.6142 2.8140 5.0297 H 110 LEU 0.1000
- 1833 HD23 -7.6964 2.9609 6.8017 H 110 LEU 0.1000
- 1834 N -9.3250 -2.4300 3.7170 N.am 111 GLU -0.5163
- 1835 CA -9.4990 -3.3590 2.5890 C.3 111 GLU 0.0397
- 1836 C -10.9480 -3.4270 2.1760 C.2 111 GLU 0.5366
- 1837 O -11.2560 -3.5250 0.9430 O.2 111 GLU -0.5819
- 1838 CB -8.9570 -4.7590 2.9180 C.3 111 GLU 0.0560
- 1839 CG -8.9240 -5.6850 1.7000 C.3 111 GLU 0.0136
- 1840 CD -8.4640 -7.0940 2.0160 C.2 111 GLU 0.8054
- 1841 OE1 -8.4590 -7.4790 3.2100 O.co2 111 GLU -0.8188
- 1842 OE2 -8.1220 -7.8100 1.0630 O.co2 111 GLU -0.8188
- 1843 H -9.0454 -2.7939 4.6167 H 111 GLU 0.2936
- 1844 HA -8.9291 -2.9701 1.7451 H 111 GLU 0.1105
- 1845 HB2 -7.9432 -4.6574 3.3053 H 111 GLU -0.0173
- 1846 HB3 -9.5852 -5.2091 3.6867 H 111 GLU -0.0173
- 1847 HG2 -8.2439 -5.2587 0.9625 H 111 GLU -0.0425
- 1848 HG3 -9.9238 -5.7316 1.2685 H 111 GLU -0.0425
- 1849 N -11.8850 -3.3210 3.0940 N.am 112 LYS -0.3479
- 1850 CA -13.3130 -3.3140 2.7520 C.3 112 LYS -0.2400
- 1851 C -13.6280 -2.1300 1.8380 C.2 112 LYS 0.7341
- 1852 O -14.3210 -2.2700 0.8230 O.2 112 LYS -0.5894
- 1853 CB -14.1740 -3.2520 4.0270 C.3 112 LYS -0.0094
- 1854 CG -15.6740 -3.1540 3.7380 C.3 112 LYS 0.0187
- 1855 CD -16.5200 -3.2160 5.0000 C.3 112 LYS -0.0479
- 1856 CE -18.0060 -3.1360 4.6960 C.3 112 LYS -0.0143
- 1857 NZ -18.8250 -3.2400 5.9290 N.4 112 LYS -0.3854
- 1858 H -11.6135 -3.2420 4.0636 H 112 LYS 0.2747
- 1859 HA -13.5471 -4.2358 2.2194 H 112 LYS 0.1426
- 1860 HB2 -13.9922 -4.1538 4.6117 H 112 LYS 0.0362
- 1861 HB3 -13.8714 -2.3850 4.6142 H 112 LYS 0.0362
- 1862 HG2 -15.8706 -2.2085 3.2326 H 112 LYS 0.0103
- 1863 HG3 -15.9614 -3.9734 3.0791 H 112 LYS 0.0103
- 1864 HD2 -16.3165 -4.1556 5.5136 H 112 LYS 0.0621
- 1865 HD3 -16.2457 -2.3874 5.6529 H 112 LYS 0.0621
- 1866 HE2 -18.2735 -3.9520 4.0246 H 112 LYS 0.1135
- 1867 HE3 -18.2190 -2.1862 4.2055 H 112 LYS 0.1135
- 1868 HZ1 -19.8044 -3.1831 5.6890 H 112 LYS 0.3400
- 1869 HZ2 -18.5876 -2.4840 6.5553 H 112 LYS 0.3400
- 1870 HZ3 -18.6403 -4.1234 6.3824 H 112 LYS 0.3400
- 1871 N -13.1040 -0.9670 2.1980 N.am 113 LEU -0.4157
- 1872 CA -13.3020 0.2270 1.3870 C.3 113 LEU -0.0518
- 1873 C -12.6340 0.1040 0.0270 C.2 113 LEU 0.5973
- 1874 O -13.2160 0.4490 -1.0050 O.2 113 LEU -0.5679
- 1875 CB -12.8300 1.4670 2.1450 C.3 113 LEU -0.1102
- 1876 CG -13.7190 1.8820 3.3100 C.3 113 LEU 0.3531
- 1877 CD1 -12.9720 2.8910 4.1640 C.3 113 LEU -0.4121
- 1878 CD2 -15.0370 2.4510 2.8170 C.3 113 LEU -0.4121
- 1879 H -12.5597 -0.9077 3.0467 H 113 LEU 0.2719
- 1880 HA -14.3734 0.3343 1.2176 H 113 LEU 0.0922
- 1881 HB2 -12.7848 2.2977 1.4407 H 113 LEU 0.0457
- 1882 HB3 -11.8257 1.2796 2.5249 H 113 LEU 0.0457
- 1883 HG -13.9276 1.0012 3.9173 H 113 LEU -0.0361
- 1884 HD11 -13.6001 3.1948 5.0014 H 113 LEU 0.1000
- 1885 HD12 -12.0557 2.4383 4.5429 H 113 LEU 0.1000
- 1886 HD13 -12.7233 3.7642 3.5608 H 113 LEU 0.1000
- 1887 HD21 -15.5498 1.7063 2.2083 H 113 LEU 0.1000
- 1888 HD22 -15.6611 2.7140 3.6711 H 113 LEU 0.1000
- 1889 HD23 -14.8469 3.3416 2.2180 H 113 LEU 0.1000
- 1890 N -11.4130 -0.4090 0.0230 N.am 114 PHE -0.4157
- 1891 CA -10.6700 -0.6760 -1.1980 C.3 114 PHE -0.0024
- 1892 C -11.4860 -1.5190 -2.1560 C.2 114 PHE 0.5973
- 1893 O -11.6660 -1.1570 -3.3140 O.2 114 PHE -0.5679
- 1894 CB -9.3630 -1.3710 -0.8290 C.3 114 PHE -0.0343
- 1895 CG -8.5920 -1.8690 -2.0050 C.ar 114 PHE 0.0118
- 1896 CD1 -7.8640 -0.9670 -2.8130 C.ar 114 PHE -0.1256
- 1897 CD2 -8.5850 -3.2220 -2.3190 C.ar 114 PHE -0.1256
- 1898 CE1 -7.1370 -1.4190 -3.9020 C.ar 114 PHE -0.1704
- 1899 CE2 -7.8400 -3.6740 -3.4020 C.ar 114 PHE -0.1704
- 1900 CZ -7.1380 -2.7700 -4.1950 C.ar 114 PHE -0.1072
- 1901 H -10.9780 -0.6246 0.9087 H 114 PHE 0.2719
- 1902 HA -10.4368 0.2735 -1.6798 H 114 PHE 0.0978
- 1903 HB2 -8.7391 -0.6623 -0.2845 H 114 PHE 0.0295
- 1904 HB3 -9.5873 -2.2139 -0.1753 H 114 PHE 0.0295
- 1905 HD1 -7.8745 0.0872 -2.5788 H 114 PHE 0.1330
- 1906 HD2 -9.1559 -3.9198 -1.7243 H 114 PHE 0.1330
- 1907 HE1 -6.5776 -0.7262 -4.5131 H 114 PHE 0.1430
- 1908 HE2 -7.8056 -4.7293 -3.6290 H 114 PHE 0.1430
- 1909 HZ -6.5864 -3.1294 -5.0512 H 114 PHE 0.1297
- 1910 N -12.0410 -2.6160 -1.6600 N.am 115 LEU -0.4157
- 1911 CA -12.8520 -3.5200 -2.4820 C.3 115 LEU -0.0518
- 1912 C -14.1030 -2.8380 -3.0390 C.2 115 LEU 0.5973
- 1913 O -14.4600 -3.0350 -4.1940 O.2 115 LEU -0.5679
- 1914 CB -13.2560 -4.7500 -1.6720 C.3 115 LEU -0.1102
- 1915 CG -12.0830 -5.7050 -1.4420 C.3 115 LEU 0.3531
- 1916 CD1 -12.3780 -6.6980 -0.3380 C.3 115 LEU -0.4121
- 1917 CD2 -11.7250 -6.4130 -2.7440 C.3 115 LEU -0.4121
- 1918 H -11.9007 -2.8363 -0.6844 H 115 LEU 0.2719
- 1919 HA -12.2434 -3.8522 -3.3230 H 115 LEU 0.0922
- 1920 HB2 -13.6364 -4.4228 -0.7043 H 115 LEU 0.0457
- 1921 HB3 -14.0465 -5.2805 -2.2029 H 115 LEU 0.0457
- 1922 HG -11.2221 -5.1105 -1.1364 H 115 LEU -0.0361
- 1923 HD11 -12.6297 -6.1611 0.5766 H 115 LEU 0.1000
- 1924 HD12 -13.2173 -7.3285 -0.6315 H 115 LEU 0.1000
- 1925 HD13 -11.4997 -7.3198 -0.1643 H 115 LEU 0.1000
- 1926 HD21 -10.8891 -7.0910 -2.5716 H 115 LEU 0.1000
- 1927 HD22 -11.4441 -5.6736 -3.4940 H 115 LEU 0.1000
- 1928 HD23 -12.5859 -6.9803 -3.0977 H 115 LEU 0.1000
- 1929 N -14.7660 -2.0300 -2.2160 N.am 116 GLN -0.4157
- 1930 CA -15.9430 -1.2980 -2.6580 C.3 116 GLN -0.0031
- 1931 C -15.5570 -0.3490 -3.8020 C.2 116 GLN 0.5973
- 1932 O -16.2540 -0.2590 -4.8250 O.2 116 GLN -0.5679
- 1933 CB -16.5190 -0.5270 -1.4690 C.3 116 GLN -0.0036
- 1934 CG -17.2510 -1.3570 -0.4130 C.3 116 GLN -0.0645
- 1935 CD -17.5270 -0.5820 0.8890 C.2 116 GLN 0.6951
- 1936 OE1 -16.6140 -0.0130 1.5000 O.2 116 GLN -0.6086
- 1937 NE2 -18.7760 -0.5660 1.3170 N.am 116 GLN -0.9407
- 1938 H -14.4455 -1.9225 -1.2643 H 116 GLN 0.2719
- 1939 HA -16.6888 -2.0064 -3.0187 H 116 GLN 0.0850
- 1940 HB2 -15.6938 -0.0142 -0.9748 H 116 GLN 0.0171
- 1941 HB3 -17.2090 0.2252 -1.8513 H 116 GLN 0.0171
- 1942 HG2 -16.6408 -2.2280 -0.1740 H 116 GLN 0.0352
- 1943 HG3 -18.2001 -1.6959 -0.8282 H 116 GLN 0.0352
- 1944 HE21 -19.4953 -1.0445 0.7938 H 116 GLN 0.4251
- 1945 HE22 -19.0121 -0.0752 2.1676 H 116 GLN 0.4251
- 1946 N -14.4380 0.3640 -3.6500 N.am 117 LYS -0.3479
- 1947 CA -14.0210 1.3160 -4.6960 C.3 117 LYS -0.2400
- 1948 C -13.5730 0.6010 -5.9810 C.2 117 LYS 0.7341
- 1949 O -13.8840 1.0540 -7.0850 O.2 117 LYS -0.5894
- 1950 CB -12.9010 2.2380 -4.2060 C.3 117 LYS -0.0094
- 1951 CG -13.2360 3.1010 -3.0110 C.3 117 LYS 0.0187
- 1952 CD -14.5610 3.8430 -3.1060 C.3 117 LYS -0.0479
- 1953 CE -14.6950 4.7400 -1.8870 C.3 117 LYS -0.0143
- 1954 NZ -16.0240 5.3890 -1.7780 N.4 117 LYS -0.3854
- 1955 H -13.8769 0.2510 -2.8178 H 117 LYS 0.2747
- 1956 HA -14.8812 1.9382 -4.9430 H 117 LYS 0.1426
- 1957 HB2 -12.6271 2.8981 -5.0290 H 117 LYS 0.0362
- 1958 HB3 -12.0358 1.6244 -3.9550 H 117 LYS 0.0362
- 1959 HG2 -13.2697 2.4602 -2.1299 H 117 LYS 0.0103
- 1960 HG3 -12.4386 3.8320 -2.8773 H 117 LYS 0.0103
- 1961 HD2 -14.5801 4.4481 -4.0124 H 117 LYS 0.0621
- 1962 HD3 -15.3821 3.1264 -3.1261 H 117 LYS 0.0621
- 1963 HE2 -14.5308 4.1367 -0.9942 H 117 LYS 0.1135
- 1964 HE3 -13.9288 5.5138 -1.9341 H 117 LYS 0.1135
- 1965 HZ1 -16.0492 5.9689 -0.9514 H 117 LYS 0.3400
- 1966 HZ2 -16.1875 5.9602 -2.5948 H 117 LYS 0.3400
- 1967 HZ3 -16.7406 4.6801 -1.7140 H 117 LYS 0.3400
- 1968 N -12.8570 -0.5150 -5.8570 N.am 118 ILE -0.4157
- 1969 CA -12.3550 -1.2710 -7.0050 C.3 118 ILE -0.0597
- 1970 C -13.5070 -1.8860 -7.7940 C.2 118 ILE 0.5973
- 1971 O -13.4630 -2.0080 -9.0130 O.2 118 ILE -0.5679
- 1972 CB -11.3510 -2.3390 -6.4670 C.3 118 ILE 0.1303
- 1973 CG1 -9.9080 -2.0160 -6.8810 C.3 118 ILE -0.0430
- 1974 CG2 -11.8040 -3.7670 -6.7430 C.3 118 ILE -0.3204
- 1975 CD1 -9.5170 -0.5500 -6.8380 C.3 118 ILE -0.0660
- 1976 H -12.6511 -0.8550 -4.9285 H 118 ILE 0.2719
- 1977 HA -11.8143 -0.5872 -7.6593 H 118 ILE 0.0869
- 1978 HB -11.3709 -2.2339 -5.3823 H 118 ILE 0.0187
- 1979 HG12 -9.2397 -2.5592 -6.2129 H 118 ILE 0.0236
- 1980 HG13 -9.7518 -2.3831 -7.8954 H 118 ILE 0.0236
- 1981 HG21 -11.0921 -4.4659 -6.3038 H 118 ILE 0.0882
- 1982 HG22 -12.7884 -3.9271 -6.3031 H 118 ILE 0.0882
- 1983 HG23 -11.8562 -3.9300 -7.8195 H 118 ILE 0.0882
- 1984 HD11 -8.4321 -0.4644 -6.7769 H 118 ILE 0.0186
- 1985 HD12 -9.9681 -0.0794 -5.9644 H 118 ILE 0.0186
- 1986 HD13 -9.8704 -0.0531 -7.7415 H 118 ILE 0.0186
- 1987 N -14.5780 -2.2210 -7.0930 N.am 119 ASN -0.4157
- 1988 CA -15.7950 -2.7070 -7.7200 C.3 119 ASN 0.0143
- 1989 C -16.3650 -1.7070 -8.7450 C.2 119 ASN 0.5973
- 1990 O -16.9420 -2.1130 -9.7450 O.2 119 ASN -0.5679
- 1991 CB -16.8230 -2.9900 -6.6300 C.3 119 ASN -0.2041
- 1992 CG -18.0740 -3.6200 -7.1660 C.2 119 ASN 0.7130
- 1993 OD1 -18.0330 -4.6440 -7.8510 O.2 119 ASN -0.5931
- 1994 ND2 -19.2070 -3.0090 -6.8620 N.am 119 ASN -0.9191
- 1995 H -14.5484 -2.1359 -6.0870 H 119 ASN 0.2719
- 1996 HA -15.5702 -3.6409 -8.2352 H 119 ASN 0.1048
- 1997 HB2 -16.3787 -3.6645 -5.8980 H 119 ASN 0.0797
- 1998 HB3 -17.0821 -2.0534 -6.1364 H 119 ASN 0.0797
- 1999 HD21 -19.1934 -2.1708 -6.2987 H 119 ASN 0.4196
- 2000 HD22 -20.0858 -3.3807 -7.1931 H 119 ASN 0.4196
- 2001 N -16.1470 -0.4140 -8.4980 N.am 120 GLU -0.5163
- 2002 CA -16.6000 0.6350 -9.4170 C.3 120 GLU 0.0397
- 2003 C -15.4680 1.2730 -10.2130 C.2 120 GLU 0.5366
- 2004 O -15.5750 2.4140 -10.6810 O.2 120 GLU -0.5819
- 2005 CB -17.3850 1.6910 -8.6550 C.3 120 GLU 0.0560
- 2006 CG -18.5320 1.0690 -7.8910 C.3 120 GLU 0.0136
- 2007 CD -19.6590 2.0180 -7.6230 C.2 120 GLU 0.8054
- 2008 OE1 -20.1850 2.6490 -8.5620 O.co2 120 GLU -0.8188
- 2009 OE2 -20.0370 2.1250 -6.4500 O.co2 120 GLU -0.8188
- 2010 H -15.6567 -0.1507 -7.6552 H 120 GLU 0.2936
- 2011 HA -17.2816 0.1725 -10.1309 H 120 GLU 0.1105
- 2012 HB2 -17.7817 2.4193 -9.3624 H 120 GLU -0.0173
- 2013 HB3 -16.7200 2.1965 -7.9548 H 120 GLU -0.0173
- 2014 HG2 -18.9181 0.2310 -8.4713 H 120 GLU -0.0425
- 2015 HG3 -18.1564 0.6930 -6.9393 H 120 GLU -0.0425
- 2016 N -14.3810 0.5310 -10.3890 N.am 121 LEU -0.4157
- 2017 CA -13.3030 0.9880 -11.2550 C.3 121 LEU -0.0518
- 2018 C -13.9110 1.3570 -12.6040 C.2 121 LEU 0.5973
- 2019 O -14.6140 0.5490 -13.1980 O.2 121 LEU -0.5679
- 2020 CB -12.2790 -0.1220 -11.4560 C.3 121 LEU -0.1102
- 2021 CG -10.9700 0.2580 -12.1540 C.3 121 LEU 0.3531
- 2022 CD1 -10.1260 1.2070 -11.3070 C.3 121 LEU -0.4121
- 2023 CD2 -10.1960 -1.0130 -12.4670 C.3 121 LEU -0.4121
- 2024 HA -12.8205 1.8611 -10.8156 H 121 LEU 0.0922
- 2025 HB2 -12.0245 -0.5165 -10.4723 H 121 LEU 0.0457
- 2026 HB3 -12.7509 -0.9194 -12.0300 H 121 LEU 0.0457
- 2027 HG -11.2113 0.7555 -13.0933 H 121 LEU -0.0361
- 2028 HD11 -10.6976 2.1103 -11.0938 H 121 LEU 0.1000
- 2029 HD12 -9.2195 1.4710 -11.8517 H 121 LEU 0.1000
- 2030 HD13 -9.8578 0.7174 -10.3708 H 121 LEU 0.1000
- 2031 HD21 -9.2608 -0.7563 -12.9647 H 121 LEU 0.1000
- 2032 HD22 -10.7923 -1.6496 -13.1207 H 121 LEU 0.1000
- 2033 HD23 -9.9803 -1.5446 -11.5402 H 121 LEU 0.1000
- 2034 H -14.3010 -0.3588 -9.9178 H 121 LEU 0.2719
-@BOND
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-@SUBSTRUCTURE
- 1 ASN 2 RESIDUE 4 A ASN 1 ROOT
- 2 PRO 18 RESIDUE 4 A PRO 2
- 3 PRO 32 RESIDUE 4 A PRO 2
- 4 PRO 46 RESIDUE 4 A PRO 2
- 5 PRO 60 RESIDUE 4 A PRO 2
- 6 GLU 74 RESIDUE 4 A GLU 2
- 7 THR 89 RESIDUE 4 A THR 2
- 8 SER 103 RESIDUE 4 A SER 2
- 9 ASN 114 RESIDUE 4 A ASN 2
- 10 PRO 128 RESIDUE 4 A PRO 2
- 11 ASN 142 RESIDUE 4 A ASN 2
- 12 LYS 156 RESIDUE 4 A LYS 2
- 13 PRO 178 RESIDUE 4 A PRO 2
- 14 LYS 192 RESIDUE 4 A LYS 2
- 15 ARG 214 RESIDUE 4 A ARG 2
- 16 GLN 238 RESIDUE 4 A GLN 2
- 17 THR 255 RESIDUE 4 A THR 2
- 18 ASN 269 RESIDUE 4 A ASN 2
- 19 GLN 283 RESIDUE 4 A GLN 2
- 20 LEU 300 RESIDUE 4 A LEU 2
- 21 GLN 319 RESIDUE 4 A GLN 2
- 22 TYR 336 RESIDUE 4 A TYR 2
- 23 LEU 357 RESIDUE 4 A LEU 2
- 24 LEU 376 RESIDUE 4 A LEU 2
- 25 ARG 395 RESIDUE 4 A ARG 2
- 26 VAL 419 RESIDUE 4 A VAL 2
- 27 VAL 435 RESIDUE 4 A VAL 2
- 28 LEU 451 RESIDUE 4 A LEU 2
- 29 LYS 470 RESIDUE 4 A LYS 2
- 30 THR 492 RESIDUE 4 A THR 2
- 31 LEU 506 RESIDUE 4 A LEU 2
- 32 TRP 525 RESIDUE 4 A TRP 2
- 33 LYS 549 RESIDUE 4 A LYS 2
- 34 HIS 571 RESIDUE 4 A HIS 2
- 35 GLN 588 RESIDUE 4 A GLN 2
- 36 PHE 605 RESIDUE 4 A PHE 2
- 37 ALA 625 RESIDUE 4 A ALA 2
- 38 TRP 635 RESIDUE 4 A TRP 2
- 39 PRO 659 RESIDUE 4 A PRO 2
- 40 PHE 673 RESIDUE 4 A PHE 2
- 41 GLN 693 RESIDUE 4 A GLN 2
- 42 GLN 710 RESIDUE 4 A GLN 2
- 43 PRO 727 RESIDUE 4 A PRO 2
- 44 VAL 741 RESIDUE 4 A VAL 2
- 45 ASP 757 RESIDUE 4 A ASP 2
- 46 ALA 769 RESIDUE 4 A ALA 2
- 47 VAL 779 RESIDUE 4 A VAL 2
- 48 LYS 795 RESIDUE 4 A LYS 2
- 49 LEU 817 RESIDUE 4 A LEU 2
- 50 ASN 836 RESIDUE 4 A ASN 2
- 51 LEU 850 RESIDUE 4 A LEU 2
- 52 PRO 869 RESIDUE 4 A PRO 2
- 53 ASP 883 RESIDUE 4 A ASP 2
- 54 TYR 895 RESIDUE 4 A TYR 2
- 55 TYR 916 RESIDUE 4 A TYR 2
- 56 LYS 937 RESIDUE 4 A LYS 2
- 57 ILE 959 RESIDUE 4 A ILE 2
- 58 ILE 978 RESIDUE 4 A ILE 2
- 59 LYS 997 RESIDUE 4 A LYS 2
- 60 THR 1019 RESIDUE 4 A THR 2
- 61 PRO 1033 RESIDUE 4 A PRO 2
- 62 MET 1047 RESIDUE 4 A MET 2
- 63 ASP 1064 RESIDUE 4 A ASP 2
- 64 MET 1076 RESIDUE 4 A MET 2
- 65 GLY 1093 RESIDUE 4 A GLY 2
- 66 THR 1100 RESIDUE 4 A THR 2
- 67 ILE 1114 RESIDUE 4 A ILE 2
- 68 LYS 1133 RESIDUE 4 A LYS 2
- 69 LYS 1155 RESIDUE 4 A LYS 2
- 70 ARG 1177 RESIDUE 4 A ARG 2
- 71 LEU 1201 RESIDUE 4 A LEU 2
- 72 GLU 1220 RESIDUE 4 A GLU 2
- 73 ASN 1235 RESIDUE 4 A ASN 2
- 74 ASN 1249 RESIDUE 4 A ASN 2
- 75 TYR 1263 RESIDUE 4 A TYR 2
- 76 TYR 1284 RESIDUE 4 A TYR 2
- 77 TRP 1305 RESIDUE 4 A TRP 2
- 78 ASN 1329 RESIDUE 4 A ASN 2
- 79 ALA 1343 RESIDUE 4 A ALA 2
- 80 GLN 1353 RESIDUE 4 A GLN 2
- 81 GLU 1370 RESIDUE 4 A GLU 2
- 82 CYS 1385 RESIDUE 4 A CYS 2
- 83 ILE 1396 RESIDUE 4 A ILE 2
- 84 GLN 1415 RESIDUE 4 A GLN 2
- 85 ASP 1432 RESIDUE 4 A ASP 2
- 86 PHE 1444 RESIDUE 4 A PHE 2
- 87 ASN 1464 RESIDUE 4 A ASN 2
- 88 THR 1478 RESIDUE 4 A THR 2
- 89 MET 1492 RESIDUE 4 A MET 2
- 90 PHE 1509 RESIDUE 4 A PHE 2
- 91 THR 1529 RESIDUE 4 A THR 2
- 92 ASN 1543 RESIDUE 4 A ASN 2
- 93 CYS 1557 RESIDUE 4 A CYS 2
- 94 TYR 1568 RESIDUE 4 A TYR 2
- 95 ILE 1589 RESIDUE 4 A ILE 2
- 96 TYR 1608 RESIDUE 4 A TYR 2
- 97 ASN 1629 RESIDUE 4 A ASN 2
- 98 LYS 1643 RESIDUE 4 A LYS 2
- 99 PRO 1665 RESIDUE 4 A PRO 2
- 100 GLY 1679 RESIDUE 4 A GLY 2
- 101 ASP 1686 RESIDUE 4 A ASP 2
- 102 ASP 1698 RESIDUE 4 A ASP 2
- 103 ILE 1710 RESIDUE 4 A ILE 2
- 104 VAL 1729 RESIDUE 4 A VAL 2
- 105 LEU 1745 RESIDUE 4 A LEU 2
- 106 MET 1764 RESIDUE 4 A MET 2
- 107 ALA 1781 RESIDUE 4 A ALA 2
- 108 GLU 1791 RESIDUE 4 A GLU 2
- 109 ALA 1806 RESIDUE 4 A ALA 2
- 110 LEU 1816 RESIDUE 4 A LEU 2
- 111 GLU 1835 RESIDUE 4 A GLU 2
- 112 LYS 1850 RESIDUE 4 A LYS 2
- 113 LEU 1872 RESIDUE 4 A LEU 2
- 114 PHE 1891 RESIDUE 4 A PHE 2
- 115 LEU 1911 RESIDUE 4 A LEU 2
- 116 GLN 1930 RESIDUE 4 A GLN 2
- 117 LYS 1947 RESIDUE 4 A LYS 2
- 118 ILE 1969 RESIDUE 4 A ILE 2
- 119 ASN 1988 RESIDUE 4 A ASN 2
- 120 GLU 2002 RESIDUE 4 A GLU 2
- 121 LEU 2017 RESIDUE 4 A LEU 1
diff --git a/input_files/BRD4/mol2/Alprazolam.mol2 b/input_files/BRD4/mol2/Alprazolam.mol2
deleted file mode 100644
index b5efb9a..0000000
--- a/input_files/BRD4/mol2/Alprazolam.mol2
+++ /dev/null
@@ -1,88 +0,0 @@
-@MOLECULE
-08H
- 37 40 1 0 0
-SMALL
-bcc
-
-
-@ATOM
- 1 CAS 2.1290 -0.9870 13.1590 ca 1 08H -0.067300
- 2 CAJ 2.3790 0.2880 13.6910 ca 1 08H -0.113000
- 3 CAP 2.9870 1.2310 12.8720 ca 1 08H 0.014400
- 4 ClAB 3.3180 2.8300 13.4830 cl 1 08H -0.079400
- 5 CAH 3.3260 0.9880 11.5350 ca 1 08H -0.109000
- 6 CAI 3.0650 -0.2910 11.0120 ca 1 08H -0.141000
- 7 CAU 2.4600 -1.2450 11.8200 ca 1 08H 0.030800
- 8 NAV 2.2610 -2.4640 11.1890 na 1 08H -0.255800
- 9 CAR 1.8610 -2.7750 9.9270 cc 1 08H 0.373800
- 10 CAA 1.4310 -1.8170 8.8000 c3 1 08H -0.123400
- 11 NAM 1.8340 -4.1020 9.7850 nd 1 08H -0.349000
- 12 NAN 2.2330 -4.6440 10.8780 nd 1 08H -0.341000
- 13 CAT 2.4940 -3.6520 11.7600 cc 1 08H 0.375800
- 14 CAK 2.8900 -3.8190 13.1940 c3 1 08H 0.160500
- 15 NAL 1.7470 -3.2490 13.9570 n3 1 08H -0.856200
- 16 CAO 1.5060 -1.9220 14.0440 c3 1 08H 0.294100
- 17 CAQ 0.3490 -1.5560 14.8260 ca 1 08H -0.100300
- 18 CAF -0.3930 -0.4170 14.5250 ca 1 08H -0.111000
- 19 CAD -1.5570 -0.0930 15.2240 ca 1 08H -0.132500
- 20 CAC -2.0000 -0.8770 16.2860 ca 1 08H -0.121000
- 21 CAE -1.2580 -1.9990 16.5980 ca 1 08H -0.132500
- 22 CAG -0.1050 -2.3250 15.8900 ca 1 08H -0.111000
- 23 H 2.1190 0.5180 14.6630 ha 1 08H 0.157000
- 24 H1 3.7540 1.7240 10.9520 ha 1 08H 0.155000
- 25 H2 3.3200 -0.5180 10.0380 ha 1 08H 0.152000
- 26 H3 1.1760 -2.3830 7.9290 hc 1 08H 0.063033
- 27 H4 2.2370 -1.1520 8.5700 hc 1 08H 0.063033
- 28 H5 0.5810 -1.2500 9.1190 hc 1 08H 0.063033
- 29 H6 3.7920 -3.2820 13.4040 h1 1 08H 0.064700
- 30 H7 3.0850 -4.8400 13.4490 h1 1 08H 0.064700
- 31 H8 1.8580 -3.5770 14.9160 hn 1 08H 0.398800
- 32 H9 2.3200 -1.5980 14.6580 h1 1 08H 0.026700
- 33 H10 -0.0740 0.2040 13.7650 ha 1 08H 0.140500
- 34 H11 -2.0980 0.7420 14.9490 ha 1 08H 0.134500
- 35 H12 -2.8490 -0.6300 16.8180 ha 1 08H 0.134000
- 36 H13 -1.5650 -2.6080 17.3720 ha 1 08H 0.134500
- 37 H14 0.4290 -3.1640 16.1640 ha 1 08H 0.140500
-@BOND
- 1 1 2 ar
- 2 1 7 ar
- 3 1 16 1
- 4 2 3 ar
- 5 2 23 1
- 6 3 4 1
- 7 3 5 ar
- 8 5 6 ar
- 9 5 24 1
- 10 6 7 ar
- 11 6 25 1
- 12 7 8 1
- 13 8 9 1
- 14 8 13 1
- 15 9 10 1
- 16 9 11 2
- 17 10 26 1
- 18 10 27 1
- 19 10 28 1
- 20 11 12 1
- 21 12 13 2
- 22 13 14 1
- 23 14 15 1
- 24 14 29 1
- 25 14 30 1
- 26 15 16 1
- 27 15 31 1
- 28 16 17 1
- 29 16 32 1
- 30 17 18 ar
- 31 17 22 ar
- 32 18 19 ar
- 33 18 33 1
- 34 19 20 ar
- 35 19 34 1
- 36 20 21 ar
- 37 20 35 1
- 38 21 22 ar
- 39 21 36 1
- 40 22 37 1
-@SUBSTRUCTURE
- 1 08H 1 TEMP 0 **** **** 0 ROOT
diff --git a/input_files/BRD4/mol2/Bzt-7.mol2 b/input_files/BRD4/mol2/Bzt-7.mol2
deleted file mode 100644
index 213470d..0000000
--- a/input_files/BRD4/mol2/Bzt-7.mol2
+++ /dev/null
@@ -1,88 +0,0 @@
-@MOLECULE
-08K
- 37 40 1 0 0
-SMALL
-bcc
-
-
-@ATOM
- 1 ClA 3.2590 2.9010 13.4290 cl 1 08K -0.074400
- 2 CAP 2.9360 1.2890 12.8120 ca 1 08K 0.006400
- 3 CAJ 2.3430 0.3620 13.6330 ca 1 08K -0.083000
- 4 CAS 2.0690 -0.9160 13.1160 ca 1 08K -0.177500
- 5 CAO 1.4040 -1.9100 14.0170 cc 1 08K 0.250000
- 6 CAQ 0.2390 -1.4510 14.8530 ca 1 08K -0.162500
- 7 CAG -0.5130 -0.3110 14.5260 ca 1 08K -0.100500
- 8 CAE -1.6410 0.0420 15.2720 ca 1 08K -0.134000
- 9 CAC -2.0370 -0.7510 16.3420 ca 1 08K -0.116000
- 10 CAD -1.3100 -1.9100 16.6370 ca 1 08K -0.134000
- 11 CAF -0.1850 -2.2490 15.9160 ca 1 08K -0.100500
- 12 NAL 1.7010 -3.1700 13.9680 nd 1 08K -0.248400
- 13 NAK 2.7470 -3.7670 13.1430 na 1 08K 0.013200
- 14 C23 3.4820 -4.9110 13.6300 c3 1 08K 0.009600
- 15 CAT 2.4970 -3.6210 11.8170 cc 1 08K 0.410000
- 16 NAV 2.1950 -2.4930 11.2130 na 1 08K -0.275800
- 17 CAR 1.8170 -2.7700 9.9500 cc 1 08K 0.380800
- 18 CAA 1.4340 -1.8400 8.8530 c3 1 08K -0.122400
- 19 NAM 1.8190 -4.0880 9.8010 nd 1 08K -0.339000
- 20 NAN 2.2650 -4.6660 11.0030 nd 1 08K -0.351000
- 21 CAU 2.4030 -1.2480 11.7870 ca 1 08K 0.041800
- 22 CAI 3.0600 -0.2560 11.0340 ca 1 08K -0.141000
- 23 CAH 3.3050 1.0110 11.5140 ca 1 08K -0.098000
- 24 H 2.1040 0.5980 14.6090 ha 1 08K 0.167000
- 25 H1 -0.2290 0.2740 13.7240 ha 1 08K 0.142500
- 26 H2 -2.1780 0.8890 15.0290 ha 1 08K 0.137000
- 27 H3 -2.8570 -0.4890 16.9120 ha 1 08K 0.135000
- 28 H4 -1.6220 -2.5210 17.4080 ha 1 08K 0.137000
- 29 H5 0.3470 -3.0980 16.1640 ha 1 08K 0.142500
- 30 H6 4.2020 -5.2100 12.8980 h1 1 08K 0.060033
- 31 H7 2.8040 -5.7180 13.8150 h1 1 08K 0.060033
- 32 H8 3.9840 -4.6520 14.5390 h1 1 08K 0.060033
- 33 H9 1.1890 -2.4030 7.9770 hc 1 08K 0.064367
- 34 H10 2.2530 -1.1850 8.6390 hc 1 08K 0.064367
- 35 H11 0.5850 -1.2630 9.1550 hc 1 08K 0.064367
- 36 H12 3.3720 -0.4890 10.0780 ha 1 08K 0.154000
- 37 H13 3.7500 1.7290 10.9210 ha 1 08K 0.157000
-@BOND
- 1 1 2 1
- 2 2 3 ar
- 3 2 23 ar
- 4 3 4 ar
- 5 3 24 1
- 6 4 5 1
- 7 4 21 ar
- 8 5 6 1
- 9 5 12 2
- 10 6 7 ar
- 11 6 11 ar
- 12 7 8 ar
- 13 7 25 1
- 14 8 9 ar
- 15 8 26 1
- 16 9 10 ar
- 17 9 27 1
- 18 10 11 ar
- 19 10 28 1
- 20 11 29 1
- 21 12 13 1
- 22 13 14 1
- 23 13 15 1
- 24 14 30 1
- 25 14 31 1
- 26 14 32 1
- 27 15 16 1
- 28 15 20 2
- 29 16 17 1
- 30 16 21 1
- 31 17 18 1
- 32 17 19 2
- 33 18 33 1
- 34 18 34 1
- 35 18 35 1
- 36 19 20 1
- 37 21 22 ar
- 38 22 23 ar
- 39 22 36 1
- 40 23 37 1
-@SUBSTRUCTURE
- 1 08K 1 TEMP 0 **** **** 0 ROOT
diff --git a/input_files/BRD4/mol2/Compound-3.mol2 b/input_files/BRD4/mol2/Compound-3.mol2
deleted file mode 100644
index 8423cf1..0000000
--- a/input_files/BRD4/mol2/Compound-3.mol2
+++ /dev/null
@@ -1,104 +0,0 @@
-@MOLECULE
-1XB
- 45 48 1 0 0
-SMALL
-bcc
-
-
-@ATOM
- 1 C23 -0.4560 -0.7180 14.5920 ca 1 1XB -0.096000
- 2 C28 -0.0210 -2.3470 16.2980 ca 1 1XB -0.096000
- 3 C24 -1.6270 -0.3260 15.2100 ca 1 1XB -0.130500
- 4 C27 -1.1970 -1.9620 16.9150 ca 1 1XB -0.130500
- 5 C8 2.3920 -2.4660 11.6170 cc 1 1XB -0.253600
- 6 C22 0.3470 -1.7090 15.1310 ca 1 1XB -0.133900
- 7 C5 2.1870 -1.0500 13.5970 cd 1 1XB -0.210900
- 8 C3 2.4960 0.2850 14.0180 cd 1 1XB -0.064300
- 9 C25 -1.9890 -0.9610 16.3800 ca 1 1XB 0.024400
- 10 C6 2.5060 -1.2410 12.2620 cc 1 1XB -0.018100
- 11 C9 2.7210 -3.6030 12.3080 cd 1 1XB 0.263000
- 12 C12 2.0480 -2.8820 10.3070 cc 1 1XB 0.342600
- 13 C2 3.0530 1.0370 12.9970 cc 1 1XB -0.125400
- 14 C21 1.5800 -2.0950 14.4180 cf 1 1XB 0.580500
- 15 C17 3.9020 -5.1620 15.5670 c 1 1XB 0.660100
- 16 C14 3.1440 -3.7250 13.7230 c3 1 1XB 0.108200
- 17 C4 2.2970 0.8110 15.3840 c3 1 1XB -0.039800
- 18 C13 1.6290 -2.0830 9.1420 c3 1 1XB -0.135400
- 19 C1 3.5140 2.4400 13.0160 c3 1 1XB -0.023800
- 20 C16 3.5220 -5.1320 14.1180 c3 1 1XB -0.140400
- 21 N11 2.1540 -4.2160 10.2220 nd 1 1XB -0.355300
- 22 N20 1.9630 -3.3410 14.4970 n2 1 1XB -0.615900
- 23 N18 3.7400 -6.4120 16.1060 n 1 1XB -0.654000
- 24 O19 4.3180 -4.1940 16.1890 o 1 1XB -0.622100
- 25 O10 2.5670 -4.6750 11.4770 os 1 1XB -0.096100
- 26 S7 3.1830 0.1500 11.5300 ss 1 1XB 0.075200
- 27 Cl2 -3.4570 -0.4830 17.1650 cl 1 1XB -0.088400
- 28 H -0.1730 -0.2630 13.7100 ha 1 1XB 0.148000
- 29 H1 0.5670 -3.0930 16.7000 ha 1 1XB 0.148000
- 30 H2 -2.2150 0.4210 14.8080 ha 1 1XB 0.151000
- 31 H3 -1.4890 -2.4280 17.7880 ha 1 1XB 0.151000
- 32 H4 4.0110 -3.1210 13.8920 h1 1 1XB 0.092700
- 33 H5 2.6100 1.8340 15.4220 hc 1 1XB 0.051700
- 34 H6 2.8760 0.2350 16.0760 hc 1 1XB 0.051700
- 35 H7 1.2610 0.7450 15.6440 hc 1 1XB 0.051700
- 36 H8 1.4480 -2.7320 8.3110 hc 1 1XB 0.062367
- 37 H9 2.4020 -1.3880 8.8900 hc 1 1XB 0.062367
- 38 H10 0.7330 -1.5490 9.3790 hc 1 1XB 0.062367
- 39 H11 3.8920 2.7040 12.0510 hc 1 1XB 0.050700
- 40 H12 4.2890 2.5510 13.7450 hc 1 1XB 0.050700
- 41 H13 2.6950 3.0810 13.2660 hc 1 1XB 0.050700
- 42 H14 4.3510 -5.4580 13.5250 hc 1 1XB 0.086200
- 43 H15 2.6880 -5.7830 13.9560 hc 1 1XB 0.086200
- 44 H16 3.4000 -7.1480 15.5480 hn 1 1XB 0.312000
- 45 H17 3.9640 -6.5730 17.0510 hn 1 1XB 0.312000
-@BOND
- 1 1 3 ar
- 2 1 6 ar
- 3 1 28 1
- 4 2 4 ar
- 5 2 6 ar
- 6 2 29 1
- 7 3 9 ar
- 8 3 30 1
- 9 4 9 ar
- 10 4 31 1
- 11 5 10 1
- 12 5 11 2
- 13 5 12 1
- 14 6 14 1
- 15 7 8 1
- 16 7 10 2
- 17 7 14 1
- 18 8 13 2
- 19 8 17 1
- 20 9 27 1
- 21 10 26 1
- 22 11 16 1
- 23 11 25 1
- 24 12 18 1
- 25 12 21 2
- 26 13 19 1
- 27 13 26 1
- 28 14 22 2
- 29 15 20 1
- 30 15 23 1
- 31 15 24 2
- 32 16 20 1
- 33 16 22 1
- 34 16 32 1
- 35 17 33 1
- 36 17 34 1
- 37 17 35 1
- 38 18 36 1
- 39 18 37 1
- 40 18 38 1
- 41 19 39 1
- 42 19 40 1
- 43 19 41 1
- 44 20 42 1
- 45 20 43 1
- 46 21 25 1
- 47 23 44 1
- 48 23 45 1
-@SUBSTRUCTURE
- 1 1XB 1 TEMP 0 **** **** 0 ROOT
diff --git a/input_files/BRD4/mol2/Compound-4.mol2 b/input_files/BRD4/mol2/Compound-4.mol2
deleted file mode 100644
index b51a3bf..0000000
--- a/input_files/BRD4/mol2/Compound-4.mol2
+++ /dev/null
@@ -1,69 +0,0 @@
-@MOLECULE
-25O
- 28 30 1 0 0
-SMALL
-bcc
-
-
-@ATOM
- 1 C4 2.3290 -0.4450 12.7930 ca 1 25O -0.070000
- 2 C5 2.7590 0.8410 12.6090 ca 1 25O -0.089500
- 3 C6 2.6270 1.7630 13.6140 ca 1 25O -0.136500
- 4 C11 2.8130 -4.6970 13.0350 cc 1 25O 0.705200
- 5 C7 2.0240 1.4500 14.7790 ca 1 25O -0.109000
- 6 C8 1.5500 0.2180 14.9900 ca 1 25O -0.136500
- 7 C9 1.7130 -0.7570 14.0030 ca 1 25O -0.089500
- 8 C10 2.3660 -3.8640 11.0930 cd 1 25O 0.418500
- 9 N1 2.0930 -3.6140 9.8130 nd 1 25O -0.637000
- 10 N2 2.5720 -5.0630 11.7030 nc 1 25O -0.393300
- 11 C3 2.2010 -1.4470 11.7510 cd 1 25O 0.118700
- 12 N3 3.1010 -5.7000 13.9740 nh 1 25O -0.850800
- 13 C1 1.8860 -2.2960 9.4870 cc 1 25O 0.469600
- 14 C 1.5410 -1.8970 8.0400 c3 1 25O -0.157400
- 15 N4 2.7610 -3.3370 13.3270 nd 1 25O -0.628100
- 16 N 2.4620 -2.7980 12.1030 na 1 25O 0.025200
- 17 C2 1.9410 -1.2450 10.4130 cc 1 25O -0.324300
- 18 H 3.1840 1.1170 11.7100 ha 1 25O 0.146000
- 19 H1 2.9970 2.7170 13.4770 ha 1 25O 0.138000
- 20 H2 1.9280 2.1680 15.5140 ha 1 25O 0.136000
- 21 H3 1.0680 -0.0110 15.8740 ha 1 25O 0.138000
- 22 H4 1.3740 -1.7170 14.1720 ha 1 25O 0.146000
- 23 H5 3.1210 -6.6440 13.6950 hn 1 25O 0.413800
- 24 H6 3.2830 -5.4590 14.9110 hn 1 25O 0.413800
- 25 H7 1.5260 -2.7710 7.4230 hc 1 25O 0.063033
- 26 H8 2.2780 -1.2140 7.6730 hc 1 25O 0.063033
- 27 H9 0.5790 -1.4290 8.0190 hc 1 25O 0.063033
- 28 H10 1.7800 -0.2820 10.0790 ha 1 25O 0.164000
-@BOND
- 1 1 2 ar
- 2 1 7 ar
- 3 1 11 1
- 4 2 3 ar
- 5 2 18 1
- 6 3 5 ar
- 7 3 19 1
- 8 4 10 1
- 9 4 12 1
- 10 4 15 2
- 11 5 6 ar
- 12 5 20 1
- 13 6 7 ar
- 14 6 21 1
- 15 7 22 1
- 16 8 9 1
- 17 8 10 2
- 18 8 16 1
- 19 9 13 2
- 20 11 16 1
- 21 11 17 2
- 22 12 23 1
- 23 12 24 1
- 24 13 14 1
- 25 13 17 1
- 26 14 25 1
- 27 14 26 1
- 28 14 27 1
- 29 15 16 1
- 30 17 28 1
-@SUBSTRUCTURE
- 1 25O 1 TEMP 0 **** **** 0 ROOT
diff --git a/input_files/BRD4/mol2/Compound-8a.mol2 b/input_files/BRD4/mol2/Compound-8a.mol2
deleted file mode 100644
index a839950..0000000
--- a/input_files/BRD4/mol2/Compound-8a.mol2
+++ /dev/null
@@ -1,65 +0,0 @@
-@MOLECULE
-L8A
- 26 28 1 0 0
-SMALL
-bcc
-
-
-@ATOM
- 1 N 2.7960 -3.1170 11.5320 na 1 L8A 0.014200
- 2 N1 2.5010 -4.1570 9.3850 nc 1 L8A -0.623000
- 3 N2 3.1660 -3.4780 12.7880 nc 1 L8A -0.574100
- 4 N3 3.1910 -5.2940 11.4140 nd 1 L8A -0.354300
- 5 C 2.4400 -1.8530 11.0440 cc 1 L8A 0.115700
- 6 C1 2.1160 -1.7280 9.7460 cd 1 L8A -0.310300
- 7 C2 2.8220 -4.2440 10.7070 cc 1 L8A 0.393500
- 8 C3 2.1730 -2.9820 8.9350 cd 1 L8A 0.465600
- 9 C4 1.8140 -2.8670 7.4750 c3 1 L8A -0.158400
- 10 C5 3.3840 -4.7830 12.6560 cd 1 L8A 0.519200
- 11 C6 2.4000 -0.6670 11.9180 ca 1 L8A -0.073000
- 12 C7 3.0530 0.5050 11.5340 ca 1 L8A -0.089000
- 13 C8 3.0160 1.6280 12.3610 ca 1 L8A -0.135500
- 14 C9 2.3260 1.5790 13.5730 ca 1 L8A -0.107000
- 15 C10 1.6740 0.4080 13.9570 ca 1 L8A -0.135500
- 16 C11 1.7100 -0.7140 13.1300 ca 1 L8A -0.089000
- 17 H 1.8440 -0.8220 9.3340 ha 1 L8A 0.165000
- 18 H1 1.8940 -3.8280 7.0110 hc 1 L8A 0.063700
- 19 H2 2.4830 -2.1830 6.9960 hc 1 L8A 0.063700
- 20 H3 0.8100 -2.5080 7.3820 hc 1 L8A 0.063700
- 21 H4 3.6820 -5.3710 13.4500 h5 1 L8A 0.081800
- 22 H5 3.5640 0.5410 10.6380 ha 1 L8A 0.145000
- 23 H6 3.4990 2.4950 12.0770 ha 1 L8A 0.139000
- 24 H7 2.2980 2.4090 14.1850 ha 1 L8A 0.137000
- 25 H8 1.1650 0.3720 14.8540 ha 1 L8A 0.139000
- 26 H9 1.2260 -1.5800 13.4140 ha 1 L8A 0.145000
-@BOND
- 1 1 3 1
- 2 1 5 1
- 3 1 7 1
- 4 2 7 1
- 5 2 8 2
- 6 3 10 2
- 7 4 7 2
- 8 4 10 1
- 9 5 6 2
- 10 5 11 1
- 11 6 8 1
- 12 6 17 1
- 13 8 9 1
- 14 9 18 1
- 15 9 19 1
- 16 9 20 1
- 17 10 21 1
- 18 11 12 ar
- 19 11 16 ar
- 20 12 13 ar
- 21 12 22 1
- 22 13 14 ar
- 23 13 23 1
- 24 14 15 ar
- 25 14 24 1
- 26 15 16 ar
- 27 15 25 1
- 28 16 26 1
-@SUBSTRUCTURE
- 1 L8A 1 TEMP 0 **** **** 0 ROOT
diff --git a/input_files/BRD4/mol2/JQ1.mol2 b/input_files/BRD4/mol2/JQ1.mol2
deleted file mode 100644
index 76d1267..0000000
--- a/input_files/BRD4/mol2/JQ1.mol2
+++ /dev/null
@@ -1,126 +0,0 @@
-@MOLECULE
-JQ1
- 56 59 1 0 0
-SMALL
-bcc
-
-
-@ATOM
- 1 CAA 1.6700 -1.8220 8.9660 c3 1 JQ1 -0.124400
- 2 CAB 3.5630 2.5900 12.6940 c3 1 JQ1 -0.025800
- 3 CAC 2.1860 1.0680 15.0570 c3 1 JQ1 -0.040800
- 4 CAD 2.4750 -3.5130 18.0630 c3 1 JQ1 -0.112100
- 5 CAE 4.8380 -4.4980 18.2330 c3 1 JQ1 -0.112100
- 6 CAF 4.4780 -2.1360 17.5320 c3 1 JQ1 -0.112100
- 7 OAG 2.9210 -5.9690 16.2840 o 1 JQ1 -0.542000
- 8 ClAH -3.5980 -0.0260 17.1610 cl 1 JQ1 -0.089400
- 9 CAI -1.6650 0.2210 15.2970 ca 1 JQ1 -0.131000
- 10 CAJ -1.5000 -1.7310 16.6620 ca 1 JQ1 -0.131000
- 11 CAK -0.5210 -0.1750 14.5970 ca 1 JQ1 -0.091500
- 12 CAL -0.3720 -2.1360 15.9570 ca 1 JQ1 -0.091500
- 13 CAM 3.1090 -5.0610 14.0560 c3 1 JQ1 -0.107400
- 14 NAN 1.5850 -3.0930 14.2270 n2 1 JQ1 -0.576900
- 15 NAO 2.0240 -4.0930 10.0460 nc 1 JQ1 -0.337000
- 16 NAP 2.3110 -4.5930 11.1920 nc 1 JQ1 -0.332000
- 17 OAQ 3.7400 -3.8820 16.0700 os 1 JQ1 -0.454900
- 18 SAR 3.1990 0.1300 11.2480 ss 1 JQ1 0.053200
- 19 CAS 3.2440 -5.0120 15.5820 c 1 JQ1 0.652100
- 20 CAT 1.3260 -1.7750 14.2070 ce 1 JQ1 0.558500
- 21 CAU -2.1710 -0.5630 16.3070 ca 1 JQ1 0.026400
- 22 CAV 2.0010 -2.7530 10.1340 cd 1 JQ1 0.378800
- 23 CAW 0.1430 -1.3530 14.9100 ca 1 JQ1 -0.132900
- 24 CAX 3.0370 1.1350 12.6420 cd 1 JQ1 -0.117400
- 25 CAY 2.4210 0.4380 13.6740 cc 1 JQ1 -0.058300
- 26 CAZ 2.4840 -3.5660 12.0460 cd 1 JQ1 0.359800
- 27 CBA 2.0190 -0.8830 13.3360 cc 1 JQ1 -0.208900
- 28 CBB 2.3830 -1.1950 12.0120 cd 1 JQ1 -0.013300
- 29 CBC 2.7920 -3.6570 13.5550 c3 1 JQ1 0.118200
- 30 NBD 2.2600 -2.4130 11.4150 na 1 JQ1 -0.237800
- 31 CBE 3.8730 -3.5440 17.5000 c3 1 JQ1 0.173800
- 32 H 1.5170 -2.4020 8.0800 hc 1 JQ1 0.066367
- 33 H1 2.4810 -1.1410 8.8110 hc 1 JQ1 0.066367
- 34 H2 0.7800 -1.2710 9.1900 hc 1 JQ1 0.066367
- 35 H3 3.9870 2.8500 11.7460 hc 1 JQ1 0.053367
- 36 H4 4.3120 2.6720 13.4540 hc 1 JQ1 0.053367
- 37 H5 2.7540 3.2540 12.9170 hc 1 JQ1 0.053367
- 38 H6 2.5750 2.0650 15.0660 hc 1 JQ1 0.054367
- 39 H7 2.6830 0.4850 15.8040 hc 1 JQ1 0.054367
- 40 H8 1.1360 1.0930 15.2640 hc 1 JQ1 0.054367
- 41 H9 1.8780 -2.8290 17.4970 hc 1 JQ1 0.049700
- 42 H10 2.5090 -3.1960 19.0840 hc 1 JQ1 0.049700
- 43 H11 2.0460 -4.4920 18.0070 hc 1 JQ1 0.049700
- 44 H12 5.8010 -4.4560 17.7690 hc 1 JQ1 0.049700
- 45 H13 4.4600 -5.4980 18.1800 hc 1 JQ1 0.049700
- 46 H14 4.9220 -4.2020 19.2580 hc 1 JQ1 0.049700
- 47 H15 3.8240 -1.4550 17.0280 hc 1 JQ1 0.049700
- 48 H16 5.4290 -2.1450 17.0420 hc 1 JQ1 0.049700
- 49 H17 4.6030 -1.8240 18.5480 hc 1 JQ1 0.049700
- 50 H18 -2.1330 1.1080 15.0540 ha 1 JQ1 0.151000
- 51 H19 -1.8420 -2.2990 17.4530 ha 1 JQ1 0.151000
- 52 H20 -0.1640 0.4200 13.8330 ha 1 JQ1 0.148000
- 53 H21 0.0930 -3.0230 16.2060 ha 1 JQ1 0.148000
- 54 H22 4.0270 -5.4000 13.6230 hc 1 JQ1 0.101200
- 55 H23 2.3260 -5.7360 13.7780 hc 1 JQ1 0.101200
- 56 H24 3.6870 -3.1150 13.7780 h1 1 JQ1 0.088700
-@BOND
- 1 1 22 1
- 2 1 32 1
- 3 1 33 1
- 4 1 34 1
- 5 2 24 1
- 6 2 35 1
- 7 2 36 1
- 8 2 37 1
- 9 3 25 1
- 10 3 38 1
- 11 3 39 1
- 12 3 40 1
- 13 4 31 1
- 14 4 41 1
- 15 4 42 1
- 16 4 43 1
- 17 5 31 1
- 18 5 44 1
- 19 5 45 1
- 20 5 46 1
- 21 6 31 1
- 22 6 47 1
- 23 6 48 1
- 24 6 49 1
- 25 7 19 2
- 26 8 21 1
- 27 9 11 ar
- 28 9 21 ar
- 29 9 50 1
- 30 10 12 ar
- 31 10 21 ar
- 32 10 51 1
- 33 11 23 ar
- 34 11 52 1
- 35 12 23 ar
- 36 12 53 1
- 37 13 19 1
- 38 13 29 1
- 39 13 54 1
- 40 13 55 1
- 41 14 20 2
- 42 14 29 1
- 43 15 16 1
- 44 15 22 2
- 45 16 26 2
- 46 17 19 1
- 47 17 31 1
- 48 18 24 1
- 49 18 28 1
- 50 20 23 1
- 51 20 27 1
- 52 22 30 1
- 53 24 25 2
- 54 25 27 1
- 55 26 29 1
- 56 26 30 1
- 57 27 28 2
- 58 28 30 1
- 59 29 56 1
-@SUBSTRUCTURE
- 1 JQ1 1 TEMP 0 **** **** 0 ROOT
diff --git a/input_files/BRD4/mol2/Quinazolin.mol2 b/input_files/BRD4/mol2/Quinazolin.mol2
deleted file mode 100644
index b88c74c..0000000
--- a/input_files/BRD4/mol2/Quinazolin.mol2
+++ /dev/null
@@ -1,56 +0,0 @@
-@MOLECULE
-15F
- 22 23 1 0 0
-SMALL
-bcc
-
-
-@ATOM
- 1 OAM 2.0570 -4.8250 10.0430 o 1 15F -0.657500
- 2 CAH 2.2400 -3.7540 10.6870 c 1 15F 0.809500
- 3 NAG 2.7280 -3.7680 12.0360 n 1 15F -0.468100
- 4 CAD 2.5890 -2.6440 12.8810 ca 1 15F 0.107600
- 5 CAC 2.6070 -2.7850 14.2840 ca 1 15F -0.184000
- 6 CAB 2.4460 -1.6990 15.1050 ca 1 15F -0.062000
- 7 CAA 2.2740 -0.4380 14.5660 ca 1 15F -0.064900
- 8 Br 2.1310 1.0990 15.7350 br 1 15F -0.083100
- 9 CAF 2.3150 -0.2740 13.1790 ca 1 15F -0.059000
- 10 CAE 2.4260 -1.3780 12.3190 ca 1 15F -0.153300
- 11 CAJ 2.4780 -1.2660 10.8920 c3 1 15F 0.146300
- 12 NAI 2.0200 -2.5260 10.1550 n 1 15F -0.458800
- 13 CAL 1.6400 -2.3580 8.7460 c3 1 15F 0.081300
- 14 H 3.1690 -4.5780 12.3800 hn 1 15F 0.346500
- 15 H1 2.7430 -3.7200 14.6990 ha 1 15F 0.144000
- 16 H2 2.4530 -1.8240 16.1290 ha 1 15F 0.150000
- 17 H3 2.2630 0.6760 12.7790 ha 1 15F 0.149000
- 18 H4 1.8480 -0.4540 10.5940 h1 1 15F 0.051200
- 19 H5 3.5030 -1.1080 10.6300 h1 1 15F 0.051200
- 20 H6 1.3400 -3.3030 8.3420 h1 1 15F 0.051367
- 21 H7 2.4760 -1.9830 8.1930 h1 1 15F 0.051367
- 22 H8 0.8270 -1.6660 8.6760 h1 1 15F 0.051367
-@BOND
- 1 1 2 2
- 2 2 3 1
- 3 2 12 1
- 4 3 4 1
- 5 3 14 1
- 6 4 5 ar
- 7 4 10 ar
- 8 5 6 ar
- 9 5 15 1
- 10 6 7 ar
- 11 6 16 1
- 12 7 8 1
- 13 7 9 ar
- 14 9 10 ar
- 15 9 17 1
- 16 10 11 1
- 17 11 12 1
- 18 11 18 1
- 19 11 19 1
- 20 12 13 1
- 21 13 20 1
- 22 13 21 1
- 23 13 22 1
-@SUBSTRUCTURE
- 1 15F 1 TEMP 0 **** **** 0 ROOT
diff --git a/input_files/BRD4/mol2/RVX-208.mol2 b/input_files/BRD4/mol2/RVX-208.mol2
deleted file mode 100644
index fd2d495..0000000
--- a/input_files/BRD4/mol2/RVX-208.mol2
+++ /dev/null
@@ -1,111 +0,0 @@
-@MOLECULE
-1K0
- 49 51 1 0 0
-SMALL
-bcc
-
-
-@ATOM
- 1 O1 2.5440 1.0790 12.3730 os 1 1K0 -0.324900
- 2 C1 2.6960 1.5850 13.7160 c3 1 1K0 0.111700
- 3 C2 2.5440 -0.3150 12.2440 ca 1 1K0 0.198100
- 4 C3 2.3270 -0.8650 10.9970 ca 1 1K0 -0.271000
- 5 C4 2.2710 -2.2500 10.8730 ca 1 1K0 0.225100
- 6 N1 2.5640 -5.2610 13.0620 n 1 1K0 -0.499400
- 7 C5 1.5670 -1.9880 8.4960 c3 1 1K0 0.107700
- 8 O2 2.0400 -2.8230 9.6390 os 1 1K0 -0.288900
- 9 C6 2.4560 -3.0890 11.9740 ca 1 1K0 -0.253600
- 10 O3 4.2340 -7.9140 18.6430 os 1 1K0 -0.340900
- 11 N2 2.8670 -3.2920 14.4230 nc 1 1K0 -0.633100
- 12 C7 2.3840 -4.5480 11.8210 c 1 1K0 0.721100
- 13 C8 2.7770 -4.6200 14.2770 cd 1 1K0 0.558500
- 14 O4 6.1530 -9.4750 20.2080 oh 1 1K0 -0.599800
- 15 O5 2.2030 -5.2120 10.7900 o 1 1K0 -0.602500
- 16 C9 3.0080 -5.4910 15.5000 ca 1 1K0 -0.151900
- 17 C18 3.2760 -6.8410 15.3030 ca 1 1K0 -0.092500
- 18 C16 3.6340 -7.6610 16.3800 ca 1 1K0 -0.088800
- 19 C17 3.9320 -9.1210 16.1180 c3 1 1K0 -0.056300
- 20 C13 3.7410 -7.1070 17.6250 ca 1 1K0 0.109100
- 21 C14 5.6580 -7.7100 18.7820 c3 1 1K0 0.126400
- 22 C15 6.2500 -9.1430 18.8430 c3 1 1K0 0.097400
- 23 C11 3.4820 -5.7410 17.8840 ca 1 1K0 -0.088800
- 24 C12 3.6820 -5.1610 19.2650 c3 1 1K0 -0.056300
- 25 C10 3.0890 -4.9160 16.8020 ca 1 1K0 -0.092500
- 26 C19 2.7030 -2.5300 13.2410 ca 1 1K0 0.251400
- 27 C20 2.7640 -1.1260 13.3960 ca 1 1K0 -0.245000
- 28 H 2.6820 2.6550 13.6980 h1 1 1K0 0.049367
- 29 H1 3.6270 1.2470 14.1210 h1 1 1K0 0.049367
- 30 H2 1.8920 1.2280 14.3250 h1 1 1K0 0.049367
- 31 H3 2.2080 -0.2590 10.1700 ha 1 1K0 0.160000
- 32 H4 2.5350 -6.2450 13.0480 hn 1 1K0 0.338500
- 33 H5 1.4460 -2.6050 7.6300 h1 1 1K0 0.049700
- 34 H6 2.2870 -1.2230 8.2910 h1 1 1K0 0.049700
- 35 H7 0.6300 -1.5370 8.7470 h1 1 1K0 0.049700
- 36 H8 6.5040 -10.3680 20.3490 ho 1 1K0 0.406000
- 37 H9 3.2100 -7.2420 14.3540 ha 1 1K0 0.148500
- 38 H10 3.7840 -9.3350 15.0800 hc 1 1K0 0.052033
- 39 H11 3.2760 -9.7300 16.7050 hc 1 1K0 0.052033
- 40 H12 4.9470 -9.3310 16.3840 hc 1 1K0 0.052033
- 41 H13 5.8770 -7.1710 19.6800 h1 1 1K0 0.070200
- 42 H14 6.0670 -7.1340 17.9790 h1 1 1K0 0.070200
- 43 H15 7.2690 -9.1510 18.5180 h1 1 1K0 0.033700
- 44 H16 5.7390 -9.8350 18.2060 h1 1 1K0 0.033700
- 45 H17 3.4340 -4.1200 19.2540 hc 1 1K0 0.052033
- 46 H18 4.7040 -5.2810 19.5580 hc 1 1K0 0.052033
- 47 H19 3.0500 -5.6710 19.9610 hc 1 1K0 0.052033
- 48 H20 2.8660 -3.9200 16.9530 ha 1 1K0 0.148500
- 49 H21 2.9620 -0.7010 14.3150 ha 1 1K0 0.159000
-@BOND
- 1 1 2 1
- 2 1 3 1
- 3 2 28 1
- 4 2 29 1
- 5 2 30 1
- 6 3 4 ar
- 7 3 27 ar
- 8 4 5 ar
- 9 4 31 1
- 10 5 8 1
- 11 5 9 ar
- 12 6 12 1
- 13 6 13 1
- 14 6 32 1
- 15 7 8 1
- 16 7 33 1
- 17 7 34 1
- 18 7 35 1
- 19 9 12 1
- 20 9 26 ar
- 21 10 20 1
- 22 10 21 1
- 23 11 13 2
- 24 11 26 1
- 25 12 15 2
- 26 13 16 1
- 27 14 22 1
- 28 14 36 1
- 29 16 17 ar
- 30 16 25 ar
- 31 17 18 ar
- 32 17 37 1
- 33 18 19 1
- 34 18 20 ar
- 35 19 38 1
- 36 19 39 1
- 37 19 40 1
- 38 20 23 ar
- 39 21 22 1
- 40 21 41 1
- 41 21 42 1
- 42 22 43 1
- 43 22 44 1
- 44 23 24 1
- 45 23 25 ar
- 46 24 45 1
- 47 24 46 1
- 48 24 47 1
- 49 25 48 1
- 50 26 27 ar
- 51 27 49 1
-@SUBSTRUCTURE
- 1 1K0 1 TEMP 0 **** **** 0 ROOT
diff --git a/input_files/BRD4/mol2/RVX-OH.mol2 b/input_files/BRD4/mol2/RVX-OH.mol2
deleted file mode 100644
index f70a8ed..0000000
--- a/input_files/BRD4/mol2/RVX-OH.mol2
+++ /dev/null
@@ -1,97 +0,0 @@
-@MOLECULE
-1K0
- 42 44 1 0 0
-SMALL
-bcc
-
-
-@ATOM
- 1 O1 3.3590 6.0150 13.0690 os 1 1K0 -0.324900
- 2 C1 3.4800 6.2060 11.6760 c3 1 1K0 0.111700
- 3 C2 3.2320 4.7640 13.6200 ca 1 1K0 0.198100
- 4 C3 3.2490 4.6200 15.0170 ca 1 1K0 -0.272000
- 5 C4 3.1460 3.4130 15.6180 ca 1 1K0 0.225100
- 6 N1 2.8600 -0.1910 14.5760 n 1 1K0 -0.499400
- 7 C5 3.1640 4.4600 17.8150 c3 1 1K0 0.107700
- 8 O2 3.1130 3.2650 17.0000 os 1 1K0 -0.288900
- 9 C6 3.0390 2.2280 14.8720 ca 1 1K0 -0.253600
- 10 O3 2.2700 -4.7190 10.2560 oh 1 1K0 -0.492100
- 11 N2 2.9640 1.2430 12.6620 nc 1 1K0 -0.637100
- 12 C7 2.9420 0.9190 15.4510 c 1 1K0 0.721100
- 13 C8 2.8810 0.0150 13.2310 cd 1 1K0 0.564500
- 14 O5 2.9580 0.6740 16.6750 o 1 1K0 -0.603500
- 15 C9 2.7950 -1.1630 12.3520 ca 1 1K0 -0.182900
- 16 C18 2.2000 -1.1600 11.0730 ca 1 1K0 -0.064000
- 17 C16 2.0370 -2.3470 10.3720 ca 1 1K0 -0.131800
- 18 C17 1.3240 -2.2540 9.0610 c3 1 1K0 -0.050800
- 19 C13 2.5090 -3.5740 10.9120 ca 1 1K0 0.143100
- 20 C11 3.1500 -3.5880 12.1430 ca 1 1K0 -0.131800
- 21 C12 3.6620 -4.8880 12.6860 c3 1 1K0 -0.050800
- 22 C10 3.2880 -2.4170 12.8540 ca 1 1K0 -0.064000
- 23 C19 3.0310 2.4050 13.4570 ca 1 1K0 0.252400
- 24 C20 3.1180 3.6350 12.8260 ca 1 1K0 -0.246000
- 25 H 3.5670 7.2520 11.4660 h1 1 1K0 0.048700
- 26 H1 2.6130 5.8140 11.1860 h1 1 1K0 0.048700
- 27 H2 4.3520 5.6970 11.3210 h1 1 1K0 0.048700
- 28 H3 3.3430 5.4630 15.6040 ha 1 1K0 0.160000
- 29 H4 2.7880 -1.1040 14.9370 hn 1 1K0 0.337500
- 30 H5 3.1300 4.1880 18.8490 h1 1 1K0 0.049700
- 31 H6 2.3270 5.0860 17.5830 h1 1 1K0 0.049700
- 32 H7 4.0720 4.9900 17.6150 h1 1 1K0 0.049700
- 33 H8 1.8370 -4.7010 9.4250 ho 1 1K0 0.425000
- 34 H9 1.8840 -0.2700 10.6560 ha 1 1K0 0.148500
- 35 H10 1.2610 -3.2270 8.6190 hc 1 1K0 0.049367
- 36 H11 1.8630 -1.6000 8.4080 hc 1 1K0 0.049367
- 37 H12 0.3380 -1.8690 9.2180 hc 1 1K0 0.049367
- 38 H13 3.4580 -5.6720 11.9870 hc 1 1K0 0.049367
- 39 H14 3.1760 -5.1030 13.6140 hc 1 1K0 0.049367
- 40 H15 4.7180 -4.8170 12.8440 hc 1 1K0 0.049367
- 41 H16 3.7580 -2.4400 13.7720 ha 1 1K0 0.148500
- 42 H17 3.0980 3.7080 11.7970 ha 1 1K0 0.158000
-@BOND
- 1 1 2 1
- 2 1 3 1
- 3 2 25 1
- 4 2 26 1
- 5 2 27 1
- 6 3 4 ar
- 7 3 24 ar
- 8 4 5 ar
- 9 4 28 1
- 10 5 8 1
- 11 5 9 ar
- 12 6 12 1
- 13 6 13 1
- 14 6 29 1
- 15 7 8 1
- 16 7 30 1
- 17 7 31 1
- 18 7 32 1
- 19 9 12 1
- 20 9 23 ar
- 21 10 19 1
- 22 10 33 1
- 23 11 13 2
- 24 11 23 1
- 25 12 14 2
- 26 13 15 1
- 27 15 16 ar
- 28 15 22 ar
- 29 16 17 ar
- 30 16 34 1
- 31 17 18 1
- 32 17 19 ar
- 33 18 35 1
- 34 18 36 1
- 35 18 37 1
- 36 19 20 ar
- 37 20 21 1
- 38 20 22 ar
- 39 21 38 1
- 40 21 39 1
- 41 21 40 1
- 42 22 41 1
- 43 23 24 ar
- 44 24 42 1
-@SUBSTRUCTURE
- 1 1K0 1 TEMP 0 **** **** 0 ROOT
diff --git a/input_files/BRD4/mol2/XD1.mol2 b/input_files/BRD4/mol2/XD1.mol2
deleted file mode 100644
index 2f18eaf..0000000
--- a/input_files/BRD4/mol2/XD1.mol2
+++ /dev/null
@@ -1,115 +0,0 @@
-@MOLECULE
-2SJ
- 51 53 1 0 0
-SMALL
-bcc
-
-
-@ATOM
- 1 O4 -2.5980 -1.6620 17.4180 o 1 2SJ -0.605100
- 2 C12 -1.5620 -1.8410 16.7820 c 1 2SJ 0.661100
- 3 C13 -1.0610 -3.2230 16.6120 c3 1 2SJ -0.170100
- 4 N1 -0.8630 -0.8230 16.2620 n 1 2SJ -0.571900
- 5 C11 0.3210 -0.9980 15.4410 c3 1 2SJ 0.133900
- 6 C14 1.5100 -1.5290 16.2010 cc 1 2SJ -0.025200
- 7 C15 1.5040 -1.3380 17.5310 cd 1 2SJ -0.241200
- 8 C10 0.7010 0.3120 14.7470 c3 1 2SJ -0.077400
- 9 C9 1.9070 0.1900 13.8120 c3 1 2SJ -0.040100
- 10 C8 2.0470 -1.1760 13.1630 ca 1 2SJ -0.035300
- 11 C7 1.8890 -1.3140 11.7880 ca 1 2SJ -0.197000
- 12 C5 2.0180 -2.5530 11.1740 ca 1 2SJ 0.112100
- 13 C3 2.2970 -3.6630 11.9290 ca 1 2SJ 0.049100
- 14 C1 2.4760 -3.5350 13.2870 ca 1 2SJ 0.118100
- 15 O1 2.7490 -4.6590 14.0140 os 1 2SJ -0.332900
- 16 C2 1.7330 -5.1660 14.8800 c3 1 2SJ 0.117700
- 17 O2 2.4860 -4.8720 11.3240 os 1 2SJ -0.316900
- 18 C4 1.4570 -5.8030 11.2690 c3 1 2SJ 0.110700
- 19 O3 1.8780 -2.7410 9.8250 os 1 2SJ -0.323900
- 20 C6 1.5630 -1.6740 8.9450 c3 1 2SJ 0.111700
- 21 C22 2.3450 -2.2940 13.9160 ca 1 2SJ -0.078800
- 22 C21 2.5380 -2.1990 15.4060 cc 1 2SJ -0.050200
- 23 C20 3.6970 -2.7550 15.8300 cd 1 2SJ -0.046000
- 24 C19 4.2500 -2.8990 17.1550 cd 1 2SJ -0.224000
- 25 C17 3.7300 -2.4760 18.3070 cc 1 2SJ 0.052900
- 26 C16 2.4870 -1.7540 18.5270 c 1 2SJ 0.584500
- 27 O5 2.2110 -1.4770 19.6910 o 1 2SJ -0.499100
- 28 O6 4.4140 -2.7540 19.3990 oh 1 2SJ -0.472100
- 29 H -0.1570 -3.2070 16.0390 hc 1 2SJ 0.067367
- 30 H1 -1.7970 -3.8090 16.1020 hc 1 2SJ 0.067367
- 31 H2 -0.8670 -3.6530 17.5730 hc 1 2SJ 0.067367
- 32 H3 -1.1690 0.0940 16.4470 hn 1 2SJ 0.314500
- 33 H4 0.0590 -1.7360 14.7120 h1 1 2SJ 0.076700
- 34 H5 0.6890 -0.8240 17.9010 ha 1 2SJ 0.154000
- 35 H6 -0.1380 0.6450 14.1730 hc 1 2SJ 0.056200
- 36 H7 0.9730 1.0040 15.5160 hc 1 2SJ 0.056200
- 37 H8 1.8090 0.9220 13.0380 hc 1 2SJ 0.062200
- 38 H9 2.7810 0.3400 14.4110 hc 1 2SJ 0.062200
- 39 H10 1.6730 -0.4830 11.2150 ha 1 2SJ 0.144000
- 40 H11 2.0930 -6.0420 15.3770 h1 1 2SJ 0.043033
- 41 H12 0.8650 -5.4130 14.3050 h1 1 2SJ 0.043033
- 42 H13 1.4800 -4.4220 15.6060 h1 1 2SJ 0.043033
- 43 H14 1.7970 -6.6800 10.7590 h1 1 2SJ 0.046033
- 44 H15 0.6250 -5.3840 10.7430 h1 1 2SJ 0.046033
- 45 H16 1.1570 -6.0620 12.2630 h1 1 2SJ 0.046033
- 46 H17 1.5020 -2.0440 7.9430 h1 1 2SJ 0.048033
- 47 H18 2.3260 -0.9260 9.0030 h1 1 2SJ 0.048033
- 48 H19 0.6230 -1.2470 9.2250 h1 1 2SJ 0.048033
- 49 H20 4.2860 -3.1420 15.0760 ha 1 2SJ 0.157000
- 50 H21 5.1570 -3.3880 17.2180 ha 1 2SJ 0.138000
- 51 H22 5.2260 -3.2180 19.3380 ho 1 2SJ 0.421000
-@BOND
- 1 1 2 2
- 2 2 3 1
- 3 2 4 1
- 4 3 29 1
- 5 3 30 1
- 6 3 31 1
- 7 4 5 1
- 8 4 32 1
- 9 5 6 1
- 10 5 8 1
- 11 5 33 1
- 12 6 7 2
- 13 6 22 1
- 14 7 26 1
- 15 7 34 1
- 16 8 9 1
- 17 8 35 1
- 18 8 36 1
- 19 9 10 1
- 20 9 37 1
- 21 9 38 1
- 22 10 11 ar
- 23 10 21 ar
- 24 11 12 ar
- 25 11 39 1
- 26 12 13 ar
- 27 12 19 1
- 28 13 14 ar
- 29 13 17 1
- 30 14 15 1
- 31 14 21 ar
- 32 15 16 1
- 33 16 40 1
- 34 16 41 1
- 35 16 42 1
- 36 17 18 1
- 37 18 43 1
- 38 18 44 1
- 39 18 45 1
- 40 19 20 1
- 41 20 46 1
- 42 20 47 1
- 43 20 48 1
- 44 21 22 1
- 45 22 23 2
- 46 23 24 1
- 47 23 49 1
- 48 24 25 2
- 49 24 50 1
- 50 25 26 1
- 51 25 28 1
- 52 26 27 2
- 53 28 51 1
-@SUBSTRUCTURE
- 1 2SJ 1 TEMP 0 **** **** 0 ROOT
diff --git a/input_files/BRD4/mol2/ligand-1.mol2 b/input_files/BRD4/mol2/ligand-1.mol2
new file mode 100644
index 0000000..dd6b79e
--- /dev/null
+++ b/input_files/BRD4/mol2/ligand-1.mol2
@@ -0,0 +1,65 @@
+@MOLECULE
+BRD4, Ligand 1
+ 26 28 1 0 0
+SMALL
+Current Charge
+
+
+@ATOM
+ 1 N 2.7960 -3.1170 11.5320 N.pl3 1 L8A 0.014200
+ 2 N1 2.5010 -4.1570 9.3850 N.2 1 L8A -0.623000
+ 3 N2 3.1660 -3.4780 12.7880 N.2 1 L8A -0.574100
+ 4 N3 3.1910 -5.2940 11.4140 N.2 1 L8A -0.354300
+ 5 C 2.4400 -1.8530 11.0440 C.2 1 L8A 0.115700
+ 6 C1 2.1160 -1.7280 9.7460 C.2 1 L8A -0.310300
+ 7 C2 2.8220 -4.2440 10.7070 C.2 1 L8A 0.393500
+ 8 C3 2.1730 -2.9820 8.9350 C.2 1 L8A 0.465600
+ 9 C4 1.8140 -2.8670 7.4750 C.3 1 L8A -0.158400
+ 10 C5 3.3840 -4.7830 12.6560 C.2 1 L8A 0.519200
+ 11 C6 2.4000 -0.6670 11.9180 C.ar 1 L8A -0.073000
+ 12 C7 3.0530 0.5050 11.5340 C.ar 1 L8A -0.089000
+ 13 C8 3.0160 1.6280 12.3610 C.ar 1 L8A -0.135500
+ 14 C9 2.3260 1.5790 13.5730 C.ar 1 L8A -0.107000
+ 15 C10 1.6740 0.4080 13.9570 C.ar 1 L8A -0.135500
+ 16 C11 1.7100 -0.7140 13.1300 C.ar 1 L8A -0.089000
+ 17 H 1.8440 -0.8220 9.3340 H 1 L8A 0.165000
+ 18 H1 1.8940 -3.8280 7.0110 H 1 L8A 0.063700
+ 19 H2 2.4830 -2.1830 6.9960 H 1 L8A 0.063700
+ 20 H3 0.8100 -2.5080 7.3820 H 1 L8A 0.063700
+ 21 H4 3.6820 -5.3710 13.4500 H 1 L8A 0.081800
+ 22 H5 3.5640 0.5410 10.6380 H 1 L8A 0.145000
+ 23 H6 3.4990 2.4950 12.0770 H 1 L8A 0.139000
+ 24 H7 2.2980 2.4090 14.1850 H 1 L8A 0.137000
+ 25 H8 1.1650 0.3720 14.8540 H 1 L8A 0.139000
+ 26 H9 1.2260 -1.5800 13.4140 H 1 L8A 0.145000
+@BOND
+ 1 1 3 1
+ 2 1 5 1
+ 3 1 7 1
+ 4 2 7 1
+ 5 2 8 2
+ 6 3 10 2
+ 7 4 7 2
+ 8 4 10 1
+ 9 5 6 2
+ 10 5 11 1
+ 11 6 8 1
+ 12 6 17 1
+ 13 8 9 1
+ 14 9 18 1
+ 15 9 19 1
+ 16 9 20 1
+ 17 10 21 1
+ 18 11 12 ar
+ 19 11 16 ar
+ 20 12 13 ar
+ 21 12 22 1
+ 22 13 14 ar
+ 23 13 23 1
+ 24 14 15 ar
+ 25 14 24 1
+ 26 15 16 ar
+ 27 15 25 1
+ 28 16 26 1
+@SUBSTRUCTURE
+ 1 L8A 1 TEMP 0 **** **** 0 ROOT
diff --git a/input_files/BRD4/mol2/ligand-10.mol2 b/input_files/BRD4/mol2/ligand-10.mol2
new file mode 100644
index 0000000..e1dcbec
--- /dev/null
+++ b/input_files/BRD4/mol2/ligand-10.mol2
@@ -0,0 +1,104 @@
+@MOLECULE
+BRD4, Ligand 10
+ 45 48 1 0 0
+SMALL
+Current Charge
+
+
+@ATOM
+ 1 C23 -0.4560 -0.7180 14.5920 C.ar 1 1XB -0.096000
+ 2 C28 -0.0210 -2.3470 16.2980 C.ar 1 1XB -0.096000
+ 3 C24 -1.6270 -0.3260 15.2100 C.ar 1 1XB -0.130500
+ 4 C27 -1.1970 -1.9620 16.9150 C.ar 1 1XB -0.130500
+ 5 C8 2.3920 -2.4660 11.6170 C.2 1 1XB -0.253600
+ 6 C22 0.3470 -1.7090 15.1310 C.ar 1 1XB -0.133900
+ 7 C5 2.1870 -1.0500 13.5970 C.2 1 1XB -0.210900
+ 8 C3 2.4960 0.2850 14.0180 C.2 1 1XB -0.064300
+ 9 C25 -1.9890 -0.9610 16.3800 C.ar 1 1XB 0.024400
+ 10 C6 2.5060 -1.2410 12.2620 C.2 1 1XB -0.018100
+ 11 C9 2.7210 -3.6030 12.3080 C.2 1 1XB 0.263000
+ 12 C12 2.0480 -2.8820 10.3070 C.2 1 1XB 0.342600
+ 13 C2 3.0530 1.0370 12.9970 C.2 1 1XB -0.125400
+ 14 C21 1.5800 -2.0950 14.4180 C.2 1 1XB 0.580500
+ 15 C17 3.9020 -5.1620 15.5670 C.2 1 1XB 0.660100
+ 16 C14 3.1440 -3.7250 13.7230 C.3 1 1XB 0.108200
+ 17 C4 2.2970 0.8110 15.3840 C.3 1 1XB -0.039800
+ 18 C13 1.6290 -2.0830 9.1420 C.3 1 1XB -0.135400
+ 19 C1 3.5140 2.4400 13.0160 C.3 1 1XB -0.023800
+ 20 C16 3.5220 -5.1320 14.1180 C.3 1 1XB -0.140400
+ 21 N11 2.1540 -4.2160 10.2220 N.2 1 1XB -0.355300
+ 22 N20 1.9630 -3.3410 14.4970 N.2 1 1XB -0.615900
+ 23 N18 3.7400 -6.4120 16.1060 N.am 1 1XB -0.654000
+ 24 O19 4.3180 -4.1940 16.1890 O.2 1 1XB -0.622100
+ 25 O10 2.5670 -4.6750 11.4770 O.3 1 1XB -0.096100
+ 26 S7 3.1830 0.1500 11.5300 S.3 1 1XB 0.075200
+ 27 Cl2 -3.4570 -0.4830 17.1650 Cl 1 1XB -0.088400
+ 28 H -0.1730 -0.2630 13.7100 H 1 1XB 0.148000
+ 29 H1 0.5670 -3.0930 16.7000 H 1 1XB 0.148000
+ 30 H2 -2.2150 0.4210 14.8080 H 1 1XB 0.151000
+ 31 H3 -1.4890 -2.4280 17.7880 H 1 1XB 0.151000
+ 32 H4 4.0110 -3.1210 13.8920 H 1 1XB 0.092700
+ 33 H5 2.6100 1.8340 15.4220 H 1 1XB 0.051700
+ 34 H6 2.8760 0.2350 16.0760 H 1 1XB 0.051700
+ 35 H7 1.2610 0.7450 15.6440 H 1 1XB 0.051700
+ 36 H8 1.4480 -2.7320 8.3110 H 1 1XB 0.062367
+ 37 H9 2.4020 -1.3880 8.8900 H 1 1XB 0.062367
+ 38 H10 0.7330 -1.5490 9.3790 H 1 1XB 0.062367
+ 39 H11 3.8920 2.7040 12.0510 H 1 1XB 0.050700
+ 40 H12 4.2890 2.5510 13.7450 H 1 1XB 0.050700
+ 41 H13 2.6950 3.0810 13.2660 H 1 1XB 0.050700
+ 42 H14 4.3510 -5.4580 13.5250 H 1 1XB 0.086200
+ 43 H15 2.6880 -5.7830 13.9560 H 1 1XB 0.086200
+ 44 H16 3.4000 -7.1480 15.5480 H 1 1XB 0.312000
+ 45 H17 3.9640 -6.5730 17.0510 H 1 1XB 0.312000
+@BOND
+ 1 1 3 ar
+ 2 1 6 ar
+ 3 1 28 1
+ 4 2 4 ar
+ 5 2 6 ar
+ 6 2 29 1
+ 7 3 9 ar
+ 8 3 30 1
+ 9 4 9 ar
+ 10 4 31 1
+ 11 5 10 1
+ 12 5 11 2
+ 13 5 12 1
+ 14 6 14 1
+ 15 7 8 1
+ 16 7 10 2
+ 17 7 14 1
+ 18 8 13 2
+ 19 8 17 1
+ 20 9 27 1
+ 21 10 26 1
+ 22 11 16 1
+ 23 11 25 1
+ 24 12 18 1
+ 25 12 21 2
+ 26 13 19 1
+ 27 13 26 1
+ 28 14 22 2
+ 29 15 20 1
+ 30 15 23 am
+ 31 15 24 2
+ 32 16 20 1
+ 33 16 22 1
+ 34 16 32 1
+ 35 17 33 1
+ 36 17 34 1
+ 37 17 35 1
+ 38 18 36 1
+ 39 18 37 1
+ 40 18 38 1
+ 41 19 39 1
+ 42 19 40 1
+ 43 19 41 1
+ 44 20 42 1
+ 45 20 43 1
+ 46 21 25 1
+ 47 23 44 1
+ 48 23 45 1
+@SUBSTRUCTURE
+ 1 1XB 1 TEMP 0 **** **** 0 ROOT
diff --git a/input_files/BRD4/mol2/ligand-2.mol2 b/input_files/BRD4/mol2/ligand-2.mol2
new file mode 100644
index 0000000..75b6ccf
--- /dev/null
+++ b/input_files/BRD4/mol2/ligand-2.mol2
@@ -0,0 +1,69 @@
+@MOLECULE
+BRD4, Ligand 2
+ 28 30 1 0 0
+SMALL
+Current Charge
+
+
+@ATOM
+ 1 C4 2.3290 -0.4450 12.7930 C.ar 1 25O -0.070000
+ 2 C5 2.7590 0.8410 12.6090 C.ar 1 25O -0.089500
+ 3 C6 2.6270 1.7630 13.6140 C.ar 1 25O -0.136500
+ 4 C11 2.8130 -4.6970 13.0350 C.2 1 25O 0.705200
+ 5 C7 2.0240 1.4500 14.7790 C.ar 1 25O -0.109000
+ 6 C8 1.5500 0.2180 14.9900 C.ar 1 25O -0.136500
+ 7 C9 1.7130 -0.7570 14.0030 C.ar 1 25O -0.089500
+ 8 C10 2.3660 -3.8640 11.0930 C.2 1 25O 0.418500
+ 9 N1 2.0930 -3.6140 9.8130 N.2 1 25O -0.637000
+ 10 N2 2.5720 -5.0630 11.7030 N.2 1 25O -0.393300
+ 11 C3 2.2010 -1.4470 11.7510 C.2 1 25O 0.118700
+ 12 N3 3.1010 -5.7000 13.9740 N.3 1 25O -0.850800
+ 13 C1 1.8860 -2.2960 9.4870 C.2 1 25O 0.469600
+ 14 C 1.5410 -1.8970 8.0400 C.3 1 25O -0.157400
+ 15 N4 2.7610 -3.3370 13.3270 N.2 1 25O -0.628100
+ 16 N 2.4620 -2.7980 12.1030 N.pl3 1 25O 0.025200
+ 17 C2 1.9410 -1.2450 10.4130 C.2 1 25O -0.324300
+ 18 H 3.1840 1.1170 11.7100 H 1 25O 0.146000
+ 19 H1 2.9970 2.7170 13.4770 H 1 25O 0.138000
+ 20 H2 1.9280 2.1680 15.5140 H 1 25O 0.136000
+ 21 H3 1.0680 -0.0110 15.8740 H 1 25O 0.138000
+ 22 H4 1.3740 -1.7170 14.1720 H 1 25O 0.146000
+ 23 H5 3.1210 -6.6440 13.6950 H 1 25O 0.413800
+ 24 H6 3.2830 -5.4590 14.9110 H 1 25O 0.413800
+ 25 H7 1.5260 -2.7710 7.4230 H 1 25O 0.063033
+ 26 H8 2.2780 -1.2140 7.6730 H 1 25O 0.063033
+ 27 H9 0.5790 -1.4290 8.0190 H 1 25O 0.063033
+ 28 H10 1.7800 -0.2820 10.0790 H 1 25O 0.164000
+@BOND
+ 1 1 2 ar
+ 2 1 7 ar
+ 3 1 11 1
+ 4 2 3 ar
+ 5 2 18 1
+ 6 3 5 ar
+ 7 3 19 1
+ 8 4 10 1
+ 9 4 12 1
+ 10 4 15 2
+ 11 5 6 ar
+ 12 5 20 1
+ 13 6 7 ar
+ 14 6 21 1
+ 15 7 22 1
+ 16 8 9 1
+ 17 8 10 2
+ 18 8 16 1
+ 19 9 13 2
+ 20 11 16 1
+ 21 11 17 2
+ 22 12 23 1
+ 23 12 24 1
+ 24 13 14 1
+ 25 13 17 1
+ 26 14 25 1
+ 27 14 26 1
+ 28 14 27 1
+ 29 15 16 1
+ 30 17 28 1
+@SUBSTRUCTURE
+ 1 25O 1 TEMP 0 **** **** 0 ROOT
diff --git a/input_files/BRD4/mol2/ligand-3.mol2 b/input_files/BRD4/mol2/ligand-3.mol2
new file mode 100644
index 0000000..ce6ea23
--- /dev/null
+++ b/input_files/BRD4/mol2/ligand-3.mol2
@@ -0,0 +1,115 @@
+@MOLECULE
+BRD4, Ligand 3
+ 51 53 1 0 0
+SMALL
+Current Charge
+
+
+@ATOM
+ 1 O4 -2.5980 -1.6620 17.4180 O.2 1 2SJ -0.605100
+ 2 C12 -1.5620 -1.8410 16.7820 C.2 1 2SJ 0.661100
+ 3 C13 -1.0610 -3.2230 16.6120 C.3 1 2SJ -0.170100
+ 4 N1 -0.8630 -0.8230 16.2620 N.am 1 2SJ -0.571900
+ 5 C11 0.3210 -0.9980 15.4410 C.3 1 2SJ 0.133900
+ 6 C14 1.5100 -1.5290 16.2010 C.2 1 2SJ -0.025200
+ 7 C15 1.5040 -1.3380 17.5310 C.2 1 2SJ -0.241200
+ 8 C10 0.7010 0.3120 14.7470 C.3 1 2SJ -0.077400
+ 9 C9 1.9070 0.1900 13.8120 C.3 1 2SJ -0.040100
+ 10 C8 2.0470 -1.1760 13.1630 C.ar 1 2SJ -0.035300
+ 11 C7 1.8890 -1.3140 11.7880 C.ar 1 2SJ -0.197000
+ 12 C5 2.0180 -2.5530 11.1740 C.ar 1 2SJ 0.112100
+ 13 C3 2.2970 -3.6630 11.9290 C.ar 1 2SJ 0.049100
+ 14 C1 2.4760 -3.5350 13.2870 C.ar 1 2SJ 0.118100
+ 15 O1 2.7490 -4.6590 14.0140 O.3 1 2SJ -0.332900
+ 16 C2 1.7330 -5.1660 14.8800 C.3 1 2SJ 0.117700
+ 17 O2 2.4860 -4.8720 11.3240 O.3 1 2SJ -0.316900
+ 18 C4 1.4570 -5.8030 11.2690 C.3 1 2SJ 0.110700
+ 19 O3 1.8780 -2.7410 9.8250 O.3 1 2SJ -0.323900
+ 20 C6 1.5630 -1.6740 8.9450 C.3 1 2SJ 0.111700
+ 21 C22 2.3450 -2.2940 13.9160 C.ar 1 2SJ -0.078800
+ 22 C21 2.5380 -2.1990 15.4060 C.2 1 2SJ -0.050200
+ 23 C20 3.6970 -2.7550 15.8300 C.2 1 2SJ -0.046000
+ 24 C19 4.2500 -2.8990 17.1550 C.2 1 2SJ -0.224000
+ 25 C17 3.7300 -2.4760 18.3070 C.2 1 2SJ 0.052900
+ 26 C16 2.4870 -1.7540 18.5270 C.2 1 2SJ 0.584500
+ 27 O5 2.2110 -1.4770 19.6910 O.2 1 2SJ -0.499100
+ 28 O6 4.4140 -2.7540 19.3990 O.3 1 2SJ -0.472100
+ 29 H -0.1570 -3.2070 16.0390 H 1 2SJ 0.067367
+ 30 H1 -1.7970 -3.8090 16.1020 H 1 2SJ 0.067367
+ 31 H2 -0.8670 -3.6530 17.5730 H 1 2SJ 0.067367
+ 32 H3 -1.1690 0.0940 16.4470 H 1 2SJ 0.314500
+ 33 H4 0.0590 -1.7360 14.7120 H 1 2SJ 0.076700
+ 34 H5 0.6890 -0.8240 17.9010 H 1 2SJ 0.154000
+ 35 H6 -0.1380 0.6450 14.1730 H 1 2SJ 0.056200
+ 36 H7 0.9730 1.0040 15.5160 H 1 2SJ 0.056200
+ 37 H8 1.8090 0.9220 13.0380 H 1 2SJ 0.062200
+ 38 H9 2.7810 0.3400 14.4110 H 1 2SJ 0.062200
+ 39 H10 1.6730 -0.4830 11.2150 H 1 2SJ 0.144000
+ 40 H11 2.0930 -6.0420 15.3770 H 1 2SJ 0.043033
+ 41 H12 0.8650 -5.4130 14.3050 H 1 2SJ 0.043033
+ 42 H13 1.4800 -4.4220 15.6060 H 1 2SJ 0.043033
+ 43 H14 1.7970 -6.6800 10.7590 H 1 2SJ 0.046033
+ 44 H15 0.6250 -5.3840 10.7430 H 1 2SJ 0.046033
+ 45 H16 1.1570 -6.0620 12.2630 H 1 2SJ 0.046033
+ 46 H17 1.5020 -2.0440 7.9430 H 1 2SJ 0.048033
+ 47 H18 2.3260 -0.9260 9.0030 H 1 2SJ 0.048033
+ 48 H19 0.6230 -1.2470 9.2250 H 1 2SJ 0.048033
+ 49 H20 4.2860 -3.1420 15.0760 H 1 2SJ 0.157000
+ 50 H21 5.1570 -3.3880 17.2180 H 1 2SJ 0.138000
+ 51 H22 5.2260 -3.2180 19.3380 H 1 2SJ 0.421000
+@BOND
+ 1 1 2 2
+ 2 2 3 1
+ 3 2 4 am
+ 4 3 29 1
+ 5 3 30 1
+ 6 3 31 1
+ 7 4 5 1
+ 8 4 32 1
+ 9 5 6 1
+ 10 5 8 1
+ 11 5 33 1
+ 12 6 7 2
+ 13 6 22 1
+ 14 7 26 1
+ 15 7 34 1
+ 16 8 9 1
+ 17 8 35 1
+ 18 8 36 1
+ 19 9 10 1
+ 20 9 37 1
+ 21 9 38 1
+ 22 10 11 ar
+ 23 10 21 ar
+ 24 11 12 ar
+ 25 11 39 1
+ 26 12 13 ar
+ 27 12 19 1
+ 28 13 14 ar
+ 29 13 17 1
+ 30 14 15 1
+ 31 14 21 ar
+ 32 15 16 1
+ 33 16 40 1
+ 34 16 41 1
+ 35 16 42 1
+ 36 17 18 1
+ 37 18 43 1
+ 38 18 44 1
+ 39 18 45 1
+ 40 19 20 1
+ 41 20 46 1
+ 42 20 47 1
+ 43 20 48 1
+ 44 21 22 1
+ 45 22 23 2
+ 46 23 24 1
+ 47 23 49 1
+ 48 24 25 2
+ 49 24 50 1
+ 50 25 26 1
+ 51 25 28 1
+ 52 26 27 2
+ 53 28 51 1
+@SUBSTRUCTURE
+ 1 2SJ 1 TEMP 0 **** **** 0 ROOT
diff --git a/input_files/BRD4/mol2/ligand-4.mol2 b/input_files/BRD4/mol2/ligand-4.mol2
new file mode 100644
index 0000000..c78db12
--- /dev/null
+++ b/input_files/BRD4/mol2/ligand-4.mol2
@@ -0,0 +1,56 @@
+@MOLECULE
+BRD4, Ligand 4
+ 22 23 1 0 0
+SMALL
+Current Charge
+
+
+@ATOM
+ 1 OAM 2.0570 -4.8250 10.0430 O.2 1 15F -0.657500
+ 2 CAH 2.2400 -3.7540 10.6870 C.2 1 15F 0.809500
+ 3 NAG 2.7280 -3.7680 12.0360 N.am 1 15F -0.468100
+ 4 CAD 2.5890 -2.6440 12.8810 C.ar 1 15F 0.107600
+ 5 CAC 2.6070 -2.7850 14.2840 C.ar 1 15F -0.184000
+ 6 CAB 2.4460 -1.6990 15.1050 C.ar 1 15F -0.062000
+ 7 CAA 2.2740 -0.4380 14.5660 C.ar 1 15F -0.064900
+ 8 Br 2.1310 1.0990 15.7350 Br 1 15F -0.083100
+ 9 CAF 2.3150 -0.2740 13.1790 C.ar 1 15F -0.059000
+ 10 CAE 2.4260 -1.3780 12.3190 C.ar 1 15F -0.153300
+ 11 CAJ 2.4780 -1.2660 10.8920 C.3 1 15F 0.146300
+ 12 NAI 2.0200 -2.5260 10.1550 N.am 1 15F -0.458800
+ 13 CAL 1.6400 -2.3580 8.7460 C.3 1 15F 0.081300
+ 14 H 3.1690 -4.5780 12.3800 H 1 15F 0.346500
+ 15 H1 2.7430 -3.7200 14.6990 H 1 15F 0.144000
+ 16 H2 2.4530 -1.8240 16.1290 H 1 15F 0.150000
+ 17 H3 2.2630 0.6760 12.7790 H 1 15F 0.149000
+ 18 H4 1.8480 -0.4540 10.5940 H 1 15F 0.051200
+ 19 H5 3.5030 -1.1080 10.6300 H 1 15F 0.051200
+ 20 H6 1.3400 -3.3030 8.3420 H 1 15F 0.051367
+ 21 H7 2.4760 -1.9830 8.1930 H 1 15F 0.051367
+ 22 H8 0.8270 -1.6660 8.6760 H 1 15F 0.051367
+@BOND
+ 1 1 2 2
+ 2 2 3 am
+ 3 2 12 am
+ 4 3 4 1
+ 5 3 14 1
+ 6 4 5 ar
+ 7 4 10 ar
+ 8 5 6 ar
+ 9 5 15 1
+ 10 6 7 ar
+ 11 6 16 1
+ 12 7 8 1
+ 13 7 9 ar
+ 14 9 10 ar
+ 15 9 17 1
+ 16 10 11 1
+ 17 11 12 1
+ 18 11 18 1
+ 19 11 19 1
+ 20 12 13 1
+ 21 13 20 1
+ 22 13 21 1
+ 23 13 22 1
+@SUBSTRUCTURE
+ 1 15F 1 TEMP 0 **** **** 0 ROOT
diff --git a/input_files/BRD4/mol2/ligand-5.mol2 b/input_files/BRD4/mol2/ligand-5.mol2
new file mode 100644
index 0000000..689ca14
--- /dev/null
+++ b/input_files/BRD4/mol2/ligand-5.mol2
@@ -0,0 +1,88 @@
+@MOLECULE
+BRD4, Ligand 5
+ 37 40 1 0 0
+SMALL
+Current Charge
+
+
+@ATOM
+ 1 CAS 2.1290 -0.9870 13.1590 C.ar 1 08H -0.067300
+ 2 CAJ 2.3790 0.2880 13.6910 C.ar 1 08H -0.113000
+ 3 CAP 2.9870 1.2310 12.8720 C.ar 1 08H 0.014400
+ 4 ClAB 3.3180 2.8300 13.4830 Cl 1 08H -0.079400
+ 5 CAH 3.3260 0.9880 11.5350 C.ar 1 08H -0.109000
+ 6 CAI 3.0650 -0.2910 11.0120 C.ar 1 08H -0.141000
+ 7 CAU 2.4600 -1.2450 11.8200 C.ar 1 08H 0.030800
+ 8 NAV 2.2610 -2.4640 11.1890 N.pl3 1 08H -0.255800
+ 9 CAR 1.8610 -2.7750 9.9270 C.2 1 08H 0.373800
+ 10 CAA 1.4310 -1.8170 8.8000 C.3 1 08H -0.123400
+ 11 NAM 1.8340 -4.1020 9.7850 N.2 1 08H -0.349000
+ 12 NAN 2.2330 -4.6440 10.8780 N.2 1 08H -0.341000
+ 13 CAT 2.4940 -3.6520 11.7600 C.2 1 08H 0.375800
+ 14 CAK 2.8900 -3.8190 13.1940 C.3 1 08H 0.160500
+ 15 NAL 1.7470 -3.2490 13.9570 N.3 1 08H -0.856200
+ 16 CAO 1.5060 -1.9220 14.0440 C.3 1 08H 0.294100
+ 17 CAQ 0.3490 -1.5560 14.8260 C.ar 1 08H -0.100300
+ 18 CAF -0.3930 -0.4170 14.5250 C.ar 1 08H -0.111000
+ 19 CAD -1.5570 -0.0930 15.2240 C.ar 1 08H -0.132500
+ 20 CAC -2.0000 -0.8770 16.2860 C.ar 1 08H -0.121000
+ 21 CAE -1.2580 -1.9990 16.5980 C.ar 1 08H -0.132500
+ 22 CAG -0.1050 -2.3250 15.8900 C.ar 1 08H -0.111000
+ 23 H 2.1190 0.5180 14.6630 H 1 08H 0.157000
+ 24 H1 3.7540 1.7240 10.9520 H 1 08H 0.155000
+ 25 H2 3.3200 -0.5180 10.0380 H 1 08H 0.152000
+ 26 H3 1.1760 -2.3830 7.9290 H 1 08H 0.063033
+ 27 H4 2.2370 -1.1520 8.5700 H 1 08H 0.063033
+ 28 H5 0.5810 -1.2500 9.1190 H 1 08H 0.063033
+ 29 H6 3.7920 -3.2820 13.4040 H 1 08H 0.064700
+ 30 H7 3.0850 -4.8400 13.4490 H 1 08H 0.064700
+ 31 H8 1.8580 -3.5770 14.9160 H 1 08H 0.398800
+ 32 H9 2.3200 -1.5980 14.6580 H 1 08H 0.026700
+ 33 H10 -0.0740 0.2040 13.7650 H 1 08H 0.140500
+ 34 H11 -2.0980 0.7420 14.9490 H 1 08H 0.134500
+ 35 H12 -2.8490 -0.6300 16.8180 H 1 08H 0.134000
+ 36 H13 -1.5650 -2.6080 17.3720 H 1 08H 0.134500
+ 37 H14 0.4290 -3.1640 16.1640 H 1 08H 0.140500
+@BOND
+ 1 1 2 ar
+ 2 1 7 ar
+ 3 1 16 1
+ 4 2 3 ar
+ 5 2 23 1
+ 6 3 4 1
+ 7 3 5 ar
+ 8 5 6 ar
+ 9 5 24 1
+ 10 6 7 ar
+ 11 6 25 1
+ 12 7 8 1
+ 13 8 9 1
+ 14 8 13 1
+ 15 9 10 1
+ 16 9 11 2
+ 17 10 26 1
+ 18 10 27 1
+ 19 10 28 1
+ 20 11 12 1
+ 21 12 13 2
+ 22 13 14 1
+ 23 14 15 1
+ 24 14 29 1
+ 25 14 30 1
+ 26 15 16 1
+ 27 15 31 1
+ 28 16 17 1
+ 29 16 32 1
+ 30 17 18 ar
+ 31 17 22 ar
+ 32 18 19 ar
+ 33 18 33 1
+ 34 19 20 ar
+ 35 19 34 1
+ 36 20 21 ar
+ 37 20 35 1
+ 38 21 22 ar
+ 39 21 36 1
+ 40 22 37 1
+@SUBSTRUCTURE
+ 1 08H 1 TEMP 0 **** **** 0 ROOT
diff --git a/input_files/BRD4/mol2/ligand-6.mol2 b/input_files/BRD4/mol2/ligand-6.mol2
new file mode 100644
index 0000000..7d3ad4f
--- /dev/null
+++ b/input_files/BRD4/mol2/ligand-6.mol2
@@ -0,0 +1,111 @@
+@MOLECULE
+BRD4, Ligand 6
+ 49 51 1 0 0
+SMALL
+Current Charge
+
+
+@ATOM
+ 1 O1 2.5440 1.0790 12.3730 O.3 1 1K0 -0.324900
+ 2 C1 2.6960 1.5850 13.7160 C.3 1 1K0 0.111700
+ 3 C2 2.5440 -0.3150 12.2440 C.ar 1 1K0 0.198100
+ 4 C3 2.3270 -0.8650 10.9970 C.ar 1 1K0 -0.271000
+ 5 C4 2.2710 -2.2500 10.8730 C.ar 1 1K0 0.225100
+ 6 N1 2.5640 -5.2610 13.0620 N.am 1 1K0 -0.499400
+ 7 C5 1.5670 -1.9880 8.4960 C.3 1 1K0 0.107700
+ 8 O2 2.0400 -2.8230 9.6390 O.3 1 1K0 -0.288900
+ 9 C6 2.4560 -3.0890 11.9740 C.ar 1 1K0 -0.253600
+ 10 O3 4.2340 -7.9140 18.6430 O.3 1 1K0 -0.340900
+ 11 N2 2.8670 -3.2920 14.4230 N.2 1 1K0 -0.633100
+ 12 C7 2.3840 -4.5480 11.8210 C.2 1 1K0 0.721100
+ 13 C8 2.7770 -4.6200 14.2770 C.2 1 1K0 0.558500
+ 14 O4 6.1530 -9.4750 20.2080 O.3 1 1K0 -0.599800
+ 15 O5 2.2030 -5.2120 10.7900 O.2 1 1K0 -0.602500
+ 16 C9 3.0080 -5.4910 15.5000 C.ar 1 1K0 -0.151900
+ 17 C18 3.2760 -6.8410 15.3030 C.ar 1 1K0 -0.092500
+ 18 C16 3.6340 -7.6610 16.3800 C.ar 1 1K0 -0.088800
+ 19 C17 3.9320 -9.1210 16.1180 C.3 1 1K0 -0.056300
+ 20 C13 3.7410 -7.1070 17.6250 C.ar 1 1K0 0.109100
+ 21 C14 5.6580 -7.7100 18.7820 C.3 1 1K0 0.126400
+ 22 C15 6.2500 -9.1430 18.8430 C.3 1 1K0 0.097400
+ 23 C11 3.4820 -5.7410 17.8840 C.ar 1 1K0 -0.088800
+ 24 C12 3.6820 -5.1610 19.2650 C.3 1 1K0 -0.056300
+ 25 C10 3.0890 -4.9160 16.8020 C.ar 1 1K0 -0.092500
+ 26 C19 2.7030 -2.5300 13.2410 C.ar 1 1K0 0.251400
+ 27 C20 2.7640 -1.1260 13.3960 C.ar 1 1K0 -0.245000
+ 28 H 2.6820 2.6550 13.6980 H 1 1K0 0.049367
+ 29 H1 3.6270 1.2470 14.1210 H 1 1K0 0.049367
+ 30 H2 1.8920 1.2280 14.3250 H 1 1K0 0.049367
+ 31 H3 2.2080 -0.2590 10.1700 H 1 1K0 0.160000
+ 32 H4 2.5350 -6.2450 13.0480 H 1 1K0 0.338500
+ 33 H5 1.4460 -2.6050 7.6300 H 1 1K0 0.049700
+ 34 H6 2.2870 -1.2230 8.2910 H 1 1K0 0.049700
+ 35 H7 0.6300 -1.5370 8.7470 H 1 1K0 0.049700
+ 36 H8 6.5040 -10.3680 20.3490 H 1 1K0 0.406000
+ 37 H9 3.2100 -7.2420 14.3540 H 1 1K0 0.148500
+ 38 H10 3.7840 -9.3350 15.0800 H 1 1K0 0.052033
+ 39 H11 3.2760 -9.7300 16.7050 H 1 1K0 0.052033
+ 40 H12 4.9470 -9.3310 16.3840 H 1 1K0 0.052033
+ 41 H13 5.8770 -7.1710 19.6800 H 1 1K0 0.070200
+ 42 H14 6.0670 -7.1340 17.9790 H 1 1K0 0.070200
+ 43 H15 7.2690 -9.1510 18.5180 H 1 1K0 0.033700
+ 44 H16 5.7390 -9.8350 18.2060 H 1 1K0 0.033700
+ 45 H17 3.4340 -4.1200 19.2540 H 1 1K0 0.052033
+ 46 H18 4.7040 -5.2810 19.5580 H 1 1K0 0.052033
+ 47 H19 3.0500 -5.6710 19.9610 H 1 1K0 0.052033
+ 48 H20 2.8660 -3.9200 16.9530 H 1 1K0 0.148500
+ 49 H21 2.9620 -0.7010 14.3150 H 1 1K0 0.159000
+@BOND
+ 1 1 2 1
+ 2 1 3 1
+ 3 2 28 1
+ 4 2 29 1
+ 5 2 30 1
+ 6 3 4 ar
+ 7 3 27 ar
+ 8 4 5 ar
+ 9 4 31 1
+ 10 5 8 1
+ 11 5 9 ar
+ 12 6 12 am
+ 13 6 13 1
+ 14 6 32 1
+ 15 7 8 1
+ 16 7 33 1
+ 17 7 34 1
+ 18 7 35 1
+ 19 9 12 1
+ 20 9 26 ar
+ 21 10 20 1
+ 22 10 21 1
+ 23 11 13 2
+ 24 11 26 1
+ 25 12 15 2
+ 26 13 16 1
+ 27 14 22 1
+ 28 14 36 1
+ 29 16 17 ar
+ 30 16 25 ar
+ 31 17 18 ar
+ 32 17 37 1
+ 33 18 19 1
+ 34 18 20 ar
+ 35 19 38 1
+ 36 19 39 1
+ 37 19 40 1
+ 38 20 23 ar
+ 39 21 22 1
+ 40 21 41 1
+ 41 21 42 1
+ 42 22 43 1
+ 43 22 44 1
+ 44 23 24 1
+ 45 23 25 ar
+ 46 24 45 1
+ 47 24 46 1
+ 48 24 47 1
+ 49 25 48 1
+ 50 26 27 ar
+ 51 27 49 1
+@SUBSTRUCTURE
+ 1 1K0 1 TEMP 0 **** **** 0 ROOT
diff --git a/input_files/BRD4/mol2/ligand-7.mol2 b/input_files/BRD4/mol2/ligand-7.mol2
new file mode 100644
index 0000000..1613622
--- /dev/null
+++ b/input_files/BRD4/mol2/ligand-7.mol2
@@ -0,0 +1,88 @@
+@MOLECULE
+BRD4, Ligand 7
+ 37 40 1 0 0
+SMALL
+Current Charge
+
+
+@ATOM
+ 1 ClA 3.2590 2.9010 13.4290 Cl 1 08K -0.074400
+ 2 CAP 2.9360 1.2890 12.8120 C.ar 1 08K 0.006400
+ 3 CAJ 2.3430 0.3620 13.6330 C.ar 1 08K -0.083000
+ 4 CAS 2.0690 -0.9160 13.1160 C.ar 1 08K -0.177500
+ 5 CAO 1.4040 -1.9100 14.0170 C.2 1 08K 0.250000
+ 6 CAQ 0.2390 -1.4510 14.8530 C.ar 1 08K -0.162500
+ 7 CAG -0.5130 -0.3110 14.5260 C.ar 1 08K -0.100500
+ 8 CAE -1.6410 0.0420 15.2720 C.ar 1 08K -0.134000
+ 9 CAC -2.0370 -0.7510 16.3420 C.ar 1 08K -0.116000
+ 10 CAD -1.3100 -1.9100 16.6370 C.ar 1 08K -0.134000
+ 11 CAF -0.1850 -2.2490 15.9160 C.ar 1 08K -0.100500
+ 12 NAL 1.7010 -3.1700 13.9680 N.2 1 08K -0.248400
+ 13 NAK 2.7470 -3.7670 13.1430 N.pl3 1 08K 0.013200
+ 14 C23 3.4820 -4.9110 13.6300 C.3 1 08K 0.009600
+ 15 CAT 2.4970 -3.6210 11.8170 C.2 1 08K 0.410000
+ 16 NAV 2.1950 -2.4930 11.2130 N.pl3 1 08K -0.275800
+ 17 CAR 1.8170 -2.7700 9.9500 C.2 1 08K 0.380800
+ 18 CAA 1.4340 -1.8400 8.8530 C.3 1 08K -0.122400
+ 19 NAM 1.8190 -4.0880 9.8010 N.2 1 08K -0.339000
+ 20 NAN 2.2650 -4.6660 11.0030 N.2 1 08K -0.351000
+ 21 CAU 2.4030 -1.2480 11.7870 C.ar 1 08K 0.041800
+ 22 CAI 3.0600 -0.2560 11.0340 C.ar 1 08K -0.141000
+ 23 CAH 3.3050 1.0110 11.5140 C.ar 1 08K -0.098000
+ 24 H 2.1040 0.5980 14.6090 H 1 08K 0.167000
+ 25 H1 -0.2290 0.2740 13.7240 H 1 08K 0.142500
+ 26 H2 -2.1780 0.8890 15.0290 H 1 08K 0.137000
+ 27 H3 -2.8570 -0.4890 16.9120 H 1 08K 0.135000
+ 28 H4 -1.6220 -2.5210 17.4080 H 1 08K 0.137000
+ 29 H5 0.3470 -3.0980 16.1640 H 1 08K 0.142500
+ 30 H6 4.2020 -5.2100 12.8980 H 1 08K 0.060033
+ 31 H7 2.8040 -5.7180 13.8150 H 1 08K 0.060033
+ 32 H8 3.9840 -4.6520 14.5390 H 1 08K 0.060033
+ 33 H9 1.1890 -2.4030 7.9770 H 1 08K 0.064367
+ 34 H10 2.2530 -1.1850 8.6390 H 1 08K 0.064367
+ 35 H11 0.5850 -1.2630 9.1550 H 1 08K 0.064367
+ 36 H12 3.3720 -0.4890 10.0780 H 1 08K 0.154000
+ 37 H13 3.7500 1.7290 10.9210 H 1 08K 0.157000
+@BOND
+ 1 1 2 1
+ 2 2 3 ar
+ 3 2 23 ar
+ 4 3 4 ar
+ 5 3 24 1
+ 6 4 5 1
+ 7 4 21 ar
+ 8 5 6 1
+ 9 5 12 2
+ 10 6 7 ar
+ 11 6 11 ar
+ 12 7 8 ar
+ 13 7 25 1
+ 14 8 9 ar
+ 15 8 26 1
+ 16 9 10 ar
+ 17 9 27 1
+ 18 10 11 ar
+ 19 10 28 1
+ 20 11 29 1
+ 21 12 13 1
+ 22 13 14 1
+ 23 13 15 1
+ 24 14 30 1
+ 25 14 31 1
+ 26 14 32 1
+ 27 15 16 1
+ 28 15 20 2
+ 29 16 17 1
+ 30 16 21 1
+ 31 17 18 1
+ 32 17 19 2
+ 33 18 33 1
+ 34 18 34 1
+ 35 18 35 1
+ 36 19 20 1
+ 37 21 22 ar
+ 38 22 23 ar
+ 39 22 36 1
+ 40 23 37 1
+@SUBSTRUCTURE
+ 1 08K 1 TEMP 0 **** **** 0 ROOT
diff --git a/input_files/BRD4/mol2/ligand-8.mol2 b/input_files/BRD4/mol2/ligand-8.mol2
new file mode 100644
index 0000000..5c5c70b
--- /dev/null
+++ b/input_files/BRD4/mol2/ligand-8.mol2
@@ -0,0 +1,97 @@
+@MOLECULE
+BRD4, Ligand 8
+ 42 44 1 0 0
+SMALL
+Current Charge
+
+
+@ATOM
+ 1 O1 3.3590 6.0150 13.0690 O.3 1 1K0 -0.324900
+ 2 C1 3.4800 6.2060 11.6760 C.3 1 1K0 0.111700
+ 3 C2 3.2320 4.7640 13.6200 C.ar 1 1K0 0.198100
+ 4 C3 3.2490 4.6200 15.0170 C.ar 1 1K0 -0.272000
+ 5 C4 3.1460 3.4130 15.6180 C.ar 1 1K0 0.225100
+ 6 N1 2.8600 -0.1910 14.5760 N.am 1 1K0 -0.499400
+ 7 C5 3.1640 4.4600 17.8150 C.3 1 1K0 0.107700
+ 8 O2 3.1130 3.2650 17.0000 O.3 1 1K0 -0.288900
+ 9 C6 3.0390 2.2280 14.8720 C.ar 1 1K0 -0.253600
+ 10 O3 2.2700 -4.7190 10.2560 O.3 1 1K0 -0.492100
+ 11 N2 2.9640 1.2430 12.6620 N.2 1 1K0 -0.637100
+ 12 C7 2.9420 0.9190 15.4510 C.2 1 1K0 0.721100
+ 13 C8 2.8810 0.0150 13.2310 C.2 1 1K0 0.564500
+ 14 O5 2.9580 0.6740 16.6750 O.2 1 1K0 -0.603500
+ 15 C9 2.7950 -1.1630 12.3520 C.ar 1 1K0 -0.182900
+ 16 C18 2.2000 -1.1600 11.0730 C.ar 1 1K0 -0.064000
+ 17 C16 2.0370 -2.3470 10.3720 C.ar 1 1K0 -0.131800
+ 18 C17 1.3240 -2.2540 9.0610 C.3 1 1K0 -0.050800
+ 19 C13 2.5090 -3.5740 10.9120 C.ar 1 1K0 0.143100
+ 20 C11 3.1500 -3.5880 12.1430 C.ar 1 1K0 -0.131800
+ 21 C12 3.6620 -4.8880 12.6860 C.3 1 1K0 -0.050800
+ 22 C10 3.2880 -2.4170 12.8540 C.ar 1 1K0 -0.064000
+ 23 C19 3.0310 2.4050 13.4570 C.ar 1 1K0 0.252400
+ 24 C20 3.1180 3.6350 12.8260 C.ar 1 1K0 -0.246000
+ 25 H 3.5670 7.2520 11.4660 H 1 1K0 0.048700
+ 26 H1 2.6130 5.8140 11.1860 H 1 1K0 0.048700
+ 27 H2 4.3520 5.6970 11.3210 H 1 1K0 0.048700
+ 28 H3 3.3430 5.4630 15.6040 H 1 1K0 0.160000
+ 29 H4 2.7880 -1.1040 14.9370 H 1 1K0 0.337500
+ 30 H5 3.1300 4.1880 18.8490 H 1 1K0 0.049700
+ 31 H6 2.3270 5.0860 17.5830 H 1 1K0 0.049700
+ 32 H7 4.0720 4.9900 17.6150 H 1 1K0 0.049700
+ 33 H8 1.8370 -4.7010 9.4250 H 1 1K0 0.425000
+ 34 H9 1.8840 -0.2700 10.6560 H 1 1K0 0.148500
+ 35 H10 1.2610 -3.2270 8.6190 H 1 1K0 0.049367
+ 36 H11 1.8630 -1.6000 8.4080 H 1 1K0 0.049367
+ 37 H12 0.3380 -1.8690 9.2180 H 1 1K0 0.049367
+ 38 H13 3.4580 -5.6720 11.9870 H 1 1K0 0.049367
+ 39 H14 3.1760 -5.1030 13.6140 H 1 1K0 0.049367
+ 40 H15 4.7180 -4.8170 12.8440 H 1 1K0 0.049367
+ 41 H16 3.7580 -2.4400 13.7720 H 1 1K0 0.148500
+ 42 H17 3.0980 3.7080 11.7970 H 1 1K0 0.158000
+@BOND
+ 1 1 2 1
+ 2 1 3 1
+ 3 2 25 1
+ 4 2 26 1
+ 5 2 27 1
+ 6 3 4 ar
+ 7 3 24 ar
+ 8 4 5 ar
+ 9 4 28 1
+ 10 5 8 1
+ 11 5 9 ar
+ 12 6 12 am
+ 13 6 13 1
+ 14 6 29 1
+ 15 7 8 1
+ 16 7 30 1
+ 17 7 31 1
+ 18 7 32 1
+ 19 9 12 1
+ 20 9 23 ar
+ 21 10 19 1
+ 22 10 33 1
+ 23 11 13 2
+ 24 11 23 1
+ 25 12 14 2
+ 26 13 15 1
+ 27 15 16 ar
+ 28 15 22 ar
+ 29 16 17 ar
+ 30 16 34 1
+ 31 17 18 1
+ 32 17 19 ar
+ 33 18 35 1
+ 34 18 36 1
+ 35 18 37 1
+ 36 19 20 ar
+ 37 20 21 1
+ 38 20 22 ar
+ 39 21 38 1
+ 40 21 39 1
+ 41 21 40 1
+ 42 22 41 1
+ 43 23 24 ar
+ 44 24 42 1
+@SUBSTRUCTURE
+ 1 1K0 1 TEMP 0 **** **** 0 ROOT
diff --git a/input_files/BRD4/mol2/ligand-9.mol2 b/input_files/BRD4/mol2/ligand-9.mol2
new file mode 100644
index 0000000..ac6c61b
--- /dev/null
+++ b/input_files/BRD4/mol2/ligand-9.mol2
@@ -0,0 +1,126 @@
+@MOLECULE
+BRD4, Ligand 9
+ 56 59 1 0 0
+SMALL
+Current Charge
+
+
+@ATOM
+ 1 CAA 1.6700 -1.8220 8.9660 C.3 1 JQ1 -0.124400
+ 2 CAB 3.5630 2.5900 12.6940 C.3 1 JQ1 -0.025800
+ 3 CAC 2.1860 1.0680 15.0570 C.3 1 JQ1 -0.040800
+ 4 CAD 2.4750 -3.5130 18.0630 C.3 1 JQ1 -0.112100
+ 5 CAE 4.8380 -4.4980 18.2330 C.3 1 JQ1 -0.112100
+ 6 CAF 4.4780 -2.1360 17.5320 C.3 1 JQ1 -0.112100
+ 7 OAG 2.9210 -5.9690 16.2840 O.2 1 JQ1 -0.542000
+ 8 ClAH -3.5980 -0.0260 17.1610 Cl 1 JQ1 -0.089400
+ 9 CAI -1.6650 0.2210 15.2970 C.ar 1 JQ1 -0.131000
+ 10 CAJ -1.5000 -1.7310 16.6620 C.ar 1 JQ1 -0.131000
+ 11 CAK -0.5210 -0.1750 14.5970 C.ar 1 JQ1 -0.091500
+ 12 CAL -0.3720 -2.1360 15.9570 C.ar 1 JQ1 -0.091500
+ 13 CAM 3.1090 -5.0610 14.0560 C.3 1 JQ1 -0.107400
+ 14 NAN 1.5850 -3.0930 14.2270 N.2 1 JQ1 -0.576900
+ 15 NAO 2.0240 -4.0930 10.0460 N.2 1 JQ1 -0.337000
+ 16 NAP 2.3110 -4.5930 11.1920 N.2 1 JQ1 -0.332000
+ 17 OAQ 3.7400 -3.8820 16.0700 O.3 1 JQ1 -0.454900
+ 18 SAR 3.1990 0.1300 11.2480 S.3 1 JQ1 0.053200
+ 19 CAS 3.2440 -5.0120 15.5820 C.2 1 JQ1 0.652100
+ 20 CAT 1.3260 -1.7750 14.2070 C.2 1 JQ1 0.558500
+ 21 CAU -2.1710 -0.5630 16.3070 C.ar 1 JQ1 0.026400
+ 22 CAV 2.0010 -2.7530 10.1340 C.2 1 JQ1 0.378800
+ 23 CAW 0.1430 -1.3530 14.9100 C.ar 1 JQ1 -0.132900
+ 24 CAX 3.0370 1.1350 12.6420 C.2 1 JQ1 -0.117400
+ 25 CAY 2.4210 0.4380 13.6740 C.2 1 JQ1 -0.058300
+ 26 CAZ 2.4840 -3.5660 12.0460 C.2 1 JQ1 0.359800
+ 27 CBA 2.0190 -0.8830 13.3360 C.2 1 JQ1 -0.208900
+ 28 CBB 2.3830 -1.1950 12.0120 C.2 1 JQ1 -0.013300
+ 29 CBC 2.7920 -3.6570 13.5550 C.3 1 JQ1 0.118200
+ 30 NBD 2.2600 -2.4130 11.4150 N.pl3 1 JQ1 -0.237800
+ 31 CBE 3.8730 -3.5440 17.5000 C.3 1 JQ1 0.173800
+ 32 H 1.5170 -2.4020 8.0800 H 1 JQ1 0.066367
+ 33 H1 2.4810 -1.1410 8.8110 H 1 JQ1 0.066367
+ 34 H2 0.7800 -1.2710 9.1900 H 1 JQ1 0.066367
+ 35 H3 3.9870 2.8500 11.7460 H 1 JQ1 0.053367
+ 36 H4 4.3120 2.6720 13.4540 H 1 JQ1 0.053367
+ 37 H5 2.7540 3.2540 12.9170 H 1 JQ1 0.053367
+ 38 H6 2.5750 2.0650 15.0660 H 1 JQ1 0.054367
+ 39 H7 2.6830 0.4850 15.8040 H 1 JQ1 0.054367
+ 40 H8 1.1360 1.0930 15.2640 H 1 JQ1 0.054367
+ 41 H9 1.8780 -2.8290 17.4970 H 1 JQ1 0.049700
+ 42 H10 2.5090 -3.1960 19.0840 H 1 JQ1 0.049700
+ 43 H11 2.0460 -4.4920 18.0070 H 1 JQ1 0.049700
+ 44 H12 5.8010 -4.4560 17.7690 H 1 JQ1 0.049700
+ 45 H13 4.4600 -5.4980 18.1800 H 1 JQ1 0.049700
+ 46 H14 4.9220 -4.2020 19.2580 H 1 JQ1 0.049700
+ 47 H15 3.8240 -1.4550 17.0280 H 1 JQ1 0.049700
+ 48 H16 5.4290 -2.1450 17.0420 H 1 JQ1 0.049700
+ 49 H17 4.6030 -1.8240 18.5480 H 1 JQ1 0.049700
+ 50 H18 -2.1330 1.1080 15.0540 H 1 JQ1 0.151000
+ 51 H19 -1.8420 -2.2990 17.4530 H 1 JQ1 0.151000
+ 52 H20 -0.1640 0.4200 13.8330 H 1 JQ1 0.148000
+ 53 H21 0.0930 -3.0230 16.2060 H 1 JQ1 0.148000
+ 54 H22 4.0270 -5.4000 13.6230 H 1 JQ1 0.101200
+ 55 H23 2.3260 -5.7360 13.7780 H 1 JQ1 0.101200
+ 56 H24 3.6870 -3.1150 13.7780 H 1 JQ1 0.088700
+@BOND
+ 1 1 22 1
+ 2 1 32 1
+ 3 1 33 1
+ 4 1 34 1
+ 5 2 24 1
+ 6 2 35 1
+ 7 2 36 1
+ 8 2 37 1
+ 9 3 25 1
+ 10 3 38 1
+ 11 3 39 1
+ 12 3 40 1
+ 13 4 31 1
+ 14 4 41 1
+ 15 4 42 1
+ 16 4 43 1
+ 17 5 31 1
+ 18 5 44 1
+ 19 5 45 1
+ 20 5 46 1
+ 21 6 31 1
+ 22 6 47 1
+ 23 6 48 1
+ 24 6 49 1
+ 25 7 19 2
+ 26 8 21 1
+ 27 9 11 ar
+ 28 9 21 ar
+ 29 9 50 1
+ 30 10 12 ar
+ 31 10 21 ar
+ 32 10 51 1
+ 33 11 23 ar
+ 34 11 52 1
+ 35 12 23 ar
+ 36 12 53 1
+ 37 13 19 1
+ 38 13 29 1
+ 39 13 54 1
+ 40 13 55 1
+ 41 14 20 2
+ 42 14 29 1
+ 43 15 16 1
+ 44 15 22 2
+ 45 16 26 2
+ 46 17 19 1
+ 47 17 31 1
+ 48 18 24 1
+ 49 18 28 1
+ 50 20 23 1
+ 51 20 27 1
+ 52 22 30 1
+ 53 24 25 2
+ 54 25 27 1
+ 55 26 29 1
+ 56 26 30 1
+ 57 27 28 2
+ 58 28 30 1
+ 59 29 56 1
+@SUBSTRUCTURE
+ 1 JQ1 1 TEMP 0 **** **** 0 ROOT
diff --git a/input_files/BRD4/pdb/4lyi.pdb b/input_files/BRD4/pdb/4lyi.pdb
deleted file mode 100644
index a233030..0000000
--- a/input_files/BRD4/pdb/4lyi.pdb
+++ /dev/null
@@ -1,4489 +0,0 @@
-COMPND 4lyi.pdb
-AUTHOR GENERATED BY OPEN BABEL 2.3.2
-ATOM 1 N ASN A 1 16.219 -1.590 8.755 1.00 0.00 N1+
-ATOM 2 CA ASN A 1 15.311 -1.336 7.642 1.00 0.00 C
-ATOM 3 C ASN A 1 16.009 -1.498 6.303 1.00 0.00 C
-ATOM 4 O ASN A 1 17.173 -1.086 6.157 1.00 0.00 O
-ATOM 5 CB ASN A 1 14.705 0.069 7.723 1.00 0.00 C
-ATOM 6 CG ASN A 1 13.811 0.226 8.919 1.00 0.00 C
-ATOM 7 OD1 ASN A 1 12.970 -0.625 9.176 1.00 0.00 O
-ATOM 8 ND2 ASN A 1 14.016 1.283 9.677 1.00 0.00 N
-ATOM 9 HA ASN A 1 14.499 -2.061 7.693 1.00 0.00 H
-ATOM 10 HB2 ASN A 1 15.513 0.798 7.789 1.00 0.00 H
-ATOM 11 HB3 ASN A 1 14.127 0.260 6.819 1.00 0.00 H
-ATOM 12 HD21 ASN A 1 14.735 1.949 9.431 1.00 0.00 H
-ATOM 13 HD22 ASN A 1 13.454 1.428 10.504 1.00 0.00 H
-ATOM 14 H1 ASN A 1 16.601 -2.522 8.673 1.00 0.00 H
-ATOM 15 H2 ASN A 1 16.971 -0.916 8.737 1.00 0.00 H
-ATOM 16 H3 ASN A 1 15.715 -1.508 9.626 1.00 0.00 H
-ATOM 17 N PRO A 2 15.312 -2.080 5.317 1.00 0.00 N
-ATOM 18 CA PRO A 2 15.827 -2.140 3.963 1.00 0.00 C
-ATOM 19 C PRO A 2 15.603 -0.808 3.261 1.00 0.00 C
-ATOM 20 O PRO A 2 14.846 0.034 3.749 1.00 0.00 O
-ATOM 21 CB PRO A 2 14.926 -3.187 3.307 1.00 0.00 C
-ATOM 22 CG PRO A 2 13.607 -3.047 4.001 1.00 0.00 C
-ATOM 23 CD PRO A 2 13.937 -2.613 5.413 1.00 0.00 C
-ATOM 24 HA PRO A 2 16.875 -2.438 3.942 1.00 0.00 H
-ATOM 25 HB2 PRO A 2 14.821 -2.989 2.240 1.00 0.00 H
-ATOM 26 HB3 PRO A 2 15.332 -4.186 3.466 1.00 0.00 H
-ATOM 27 HG2 PRO A 2 12.994 -2.295 3.505 1.00 0.00 H
-ATOM 28 HG3 PRO A 2 13.087 -4.005 4.015 1.00 0.00 H
-ATOM 29 HD2 PRO A 2 13.898 -3.461 6.097 1.00 0.00 H
-ATOM 30 HD3 PRO A 2 13.250 -1.832 5.739 1.00 0.00 H
-ATOM 31 N PRO A 3 16.245 -0.618 2.106 1.00 0.00 N
-ATOM 32 CA PRO A 3 15.848 0.506 1.257 1.00 0.00 C
-ATOM 33 C PRO A 3 14.348 0.428 0.980 1.00 0.00 C
-ATOM 34 O PRO A 3 13.816 -0.672 0.901 1.00 0.00 O
-ATOM 35 CB PRO A 3 16.633 0.244 -0.029 1.00 0.00 C
-ATOM 36 CG PRO A 3 17.777 -0.648 0.354 1.00 0.00 C
-ATOM 37 CD PRO A 3 17.227 -1.504 1.459 1.00 0.00 C
-ATOM 38 HA PRO A 3 16.122 1.461 1.705 1.00 0.00 H
-ATOM 39 HB2 PRO A 3 17.006 1.181 -0.441 1.00 0.00 H
-ATOM 40 HB3 PRO A 3 15.997 -0.257 -0.759 1.00 0.00 H
-ATOM 41 HG2 PRO A 3 18.088 -1.262 -0.491 1.00 0.00 H
-ATOM 42 HG3 PRO A 3 18.615 -0.053 0.718 1.00 0.00 H
-ATOM 43 HD2 PRO A 3 16.746 -2.397 1.060 1.00 0.00 H
-ATOM 44 HD3 PRO A 3 18.016 -1.776 2.160 1.00 0.00 H
-ATOM 45 N PRO A 4 13.638 1.574 0.888 1.00 0.00 N
-ATOM 46 CA PRO A 4 12.214 1.532 0.591 1.00 0.00 C
-ATOM 47 C PRO A 4 11.930 1.073 -0.844 1.00 0.00 C
-ATOM 48 O PRO A 4 12.845 1.026 -1.664 1.00 0.00 O
-ATOM 49 CB PRO A 4 11.782 2.982 0.817 1.00 0.00 C
-ATOM 50 CG PRO A 4 13.002 3.791 0.550 1.00 0.00 C
-ATOM 51 CD PRO A 4 14.157 2.954 1.018 1.00 0.00 C
-ATOM 52 HA PRO A 4 11.705 0.877 1.299 1.00 0.00 H
-ATOM 53 HB2 PRO A 4 10.982 3.256 0.129 1.00 0.00 H
-ATOM 54 HB3 PRO A 4 11.456 3.122 1.848 1.00 0.00 H
-ATOM 55 HG2 PRO A 4 13.093 4.001 -0.516 1.00 0.00 H
-ATOM 56 HG3 PRO A 4 12.963 4.723 1.113 1.00 0.00 H
-ATOM 57 HD2 PRO A 4 14.412 3.181 2.053 1.00 0.00 H
-ATOM 58 HD3 PRO A 4 15.022 3.100 0.370 1.00 0.00 H
-ATOM 59 N PRO A 5 10.684 0.689 -1.142 1.00 0.00 N
-ATOM 60 CA PRO A 5 10.392 0.365 -2.546 1.00 0.00 C
-ATOM 61 C PRO A 5 10.608 1.618 -3.418 1.00 0.00 C
-ATOM 62 O PRO A 5 10.410 2.745 -2.945 1.00 0.00 O
-ATOM 63 CB PRO A 5 8.905 -0.034 -2.498 1.00 0.00 C
-ATOM 64 CG PRO A 5 8.622 -0.356 -1.053 1.00 0.00 C
-ATOM 65 CD PRO A 5 9.480 0.599 -0.281 1.00 0.00 C
-ATOM 66 HA PRO A 5 11.009 -0.464 -2.893 1.00 0.00 H
-ATOM 67 HB2 PRO A 5 8.278 0.792 -2.834 1.00 0.00 H
-ATOM 68 HB3 PRO A 5 8.732 -0.913 -3.119 1.00 0.00 H
-ATOM 69 HG2 PRO A 5 8.894 -1.387 -0.828 1.00 0.00 H
-ATOM 70 HG3 PRO A 5 7.569 -0.185 -0.827 1.00 0.00 H
-ATOM 71 HD2 PRO A 5 8.996 1.570 -0.173 1.00 0.00 H
-ATOM 72 HD3 PRO A 5 9.735 0.185 0.695 1.00 0.00 H
-ATOM 73 N GLU A 6 11.005 1.434 -4.669 1.00 0.00 N
-ATOM 74 CA GLU A 6 11.226 2.621 -5.499 1.00 0.00 C
-ATOM 75 C GLU A 6 9.914 3.327 -5.862 1.00 0.00 C
-ATOM 76 O GLU A 6 8.835 2.715 -5.953 1.00 0.00 O
-ATOM 77 CB GLU A 6 11.993 2.316 -6.763 1.00 0.00 C
-ATOM 78 CG GLU A 6 11.262 1.343 -7.655 1.00 0.00 C
-ATOM 79 CD GLU A 6 12.032 1.053 -8.942 1.00 0.00 C
-ATOM 80 OE1 GLU A 6 13.284 0.969 -8.908 1.00 0.00 O
-ATOM 81 OE2 GLU A 6 11.412 0.895 -10.020 1.00 0.00 O
-ATOM 82 H GLU A 6 11.150 0.505 -5.038 1.00 0.00 H
-ATOM 83 HA GLU A 6 11.823 3.321 -4.915 1.00 0.00 H
-ATOM 84 HB2 GLU A 6 12.149 3.245 -7.311 1.00 0.00 H
-ATOM 85 HB3 GLU A 6 12.962 1.894 -6.497 1.00 0.00 H
-ATOM 86 HG2 GLU A 6 10.291 1.765 -7.914 1.00 0.00 H
-ATOM 87 HG3 GLU A 6 11.111 0.409 -7.114 1.00 0.00 H
-ATOM 88 N THR A 7 10.019 4.636 -5.993 1.00 0.00 N
-ATOM 89 CA THR A 7 8.883 5.425 -6.417 1.00 0.00 C
-ATOM 90 C THR A 7 9.212 6.183 -7.700 1.00 0.00 C
-ATOM 91 O THR A 7 8.348 6.868 -8.237 1.00 0.00 O
-ATOM 92 CB THR A 7 8.464 6.413 -5.322 1.00 0.00 C
-ATOM 93 OG1 THR A 7 9.582 7.268 -5.025 1.00 0.00 O
-ATOM 94 CG2 THR A 7 8.017 5.690 -4.058 1.00 0.00 C
-ATOM 95 H THR A 7 10.899 5.090 -5.796 1.00 0.00 H
-ATOM 96 HA THR A 7 8.048 4.753 -6.616 1.00 0.00 H
-ATOM 97 HB THR A 7 7.640 7.023 -5.692 1.00 0.00 H
-ATOM 98 HG1 THR A 7 9.334 7.893 -4.340 1.00 0.00 H
-ATOM 99 HG21 THR A 7 7.727 6.421 -3.304 1.00 0.00 H
-ATOM 100 HG22 THR A 7 7.166 5.049 -4.288 1.00 0.00 H
-ATOM 101 HG23 THR A 7 8.838 5.082 -3.678 1.00 0.00 H
-ATOM 102 N SER A 8 10.452 6.019 -8.169 1.00 0.00 N
-ATOM 103 CA SER A 8 10.955 6.700 -9.357 1.00 0.00 C
-ATOM 104 C SER A 8 11.824 5.717 -10.111 1.00 0.00 C
-ATOM 105 O SER A 8 12.704 5.068 -9.543 1.00 0.00 O
-ATOM 106 CB SER A 8 11.844 7.883 -8.925 1.00 0.00 C
-ATOM 107 OG SER A 8 12.419 8.585 -9.999 1.00 0.00 O
-ATOM 108 H SER A 8 11.072 5.392 -7.676 1.00 0.00 H
-ATOM 109 HA SER A 8 10.131 7.045 -9.982 1.00 0.00 H
-ATOM 110 HB2 SER A 8 11.234 8.578 -8.348 1.00 0.00 H
-ATOM 111 HB3 SER A 8 12.643 7.505 -8.286 1.00 0.00 H
-ATOM 112 HG SER A 8 12.957 9.304 -9.660 1.00 0.00 H
-ATOM 113 N ASN A 9 11.631 5.644 -11.429 1.00 0.00 N
-ATOM 114 CA ASN A 9 12.461 4.823 -12.312 1.00 0.00 C
-ATOM 115 C ASN A 9 12.308 5.397 -13.707 1.00 0.00 C
-ATOM 116 O ASN A 9 11.354 5.087 -14.409 1.00 0.00 O
-ATOM 117 CB ASN A 9 11.987 3.382 -12.247 1.00 0.00 C
-ATOM 118 CG ASN A 9 12.885 2.433 -12.987 1.00 0.00 C
-ATOM 119 OD1 ASN A 9 13.513 2.791 -13.961 1.00 0.00 O
-ATOM 120 ND2 ASN A 9 12.908 1.180 -12.512 1.00 0.00 N
-ATOM 121 H ASN A 9 10.878 6.180 -11.836 1.00 0.00 H
-ATOM 122 HA ASN A 9 13.504 4.883 -12.000 1.00 0.00 H
-ATOM 123 HB2 ASN A 9 10.989 3.325 -12.681 1.00 0.00 H
-ATOM 124 HB3 ASN A 9 11.934 3.075 -11.202 1.00 0.00 H
-ATOM 125 HD21 ASN A 9 12.354 0.936 -11.703 1.00 0.00 H
-ATOM 126 HD22 ASN A 9 13.479 0.479 -12.963 1.00 0.00 H
-ATOM 127 N PRO A 10 13.230 6.289 -14.095 1.00 0.00 N
-ATOM 128 CA PRO A 10 13.003 7.042 -15.332 1.00 0.00 C
-ATOM 129 C PRO A 10 12.862 6.189 -16.565 1.00 0.00 C
-ATOM 130 O PRO A 10 12.240 6.642 -17.526 1.00 0.00 O
-ATOM 131 CB PRO A 10 14.233 7.946 -15.415 1.00 0.00 C
-ATOM 132 CG PRO A 10 14.519 8.228 -13.985 1.00 0.00 C
-ATOM 133 CD PRO A 10 14.317 6.902 -13.296 1.00 0.00 C
-ATOM 134 HA PRO A 10 12.111 7.659 -15.218 1.00 0.00 H
-ATOM 135 HB2 PRO A 10 14.012 8.863 -15.961 1.00 0.00 H
-ATOM 136 HB3 PRO A 10 15.067 7.417 -15.876 1.00 0.00 H
-ATOM 137 HG2 PRO A 10 15.544 8.577 -13.858 1.00 0.00 H
-ATOM 138 HG3 PRO A 10 13.817 8.966 -13.597 1.00 0.00 H
-ATOM 139 HD2 PRO A 10 14.014 7.040 -12.258 1.00 0.00 H
-ATOM 140 HD3 PRO A 10 15.223 6.298 -13.354 1.00 0.00 H
-ATOM 141 N ASN A 11 13.494 5.017 -16.593 1.00 0.00 N
-ATOM 142 CA ASN A 11 13.387 4.151 -17.779 1.00 0.00 C
-ATOM 143 C ASN A 11 12.157 3.241 -17.796 1.00 0.00 C
-ATOM 144 O ASN A 11 11.913 2.563 -18.801 1.00 0.00 O
-ATOM 145 CB ASN A 11 14.645 3.334 -17.973 1.00 0.00 C
-ATOM 146 CG ASN A 11 15.745 4.135 -18.607 1.00 0.00 C
-ATOM 147 OD1 ASN A 11 15.500 5.149 -19.295 1.00 0.00 O
-ATOM 148 ND2 ASN A 11 16.966 3.669 -18.455 1.00 0.00 N
-ATOM 149 H ASN A 11 14.047 4.722 -15.801 1.00 0.00 H
-ATOM 150 HA ASN A 11 13.303 4.810 -18.643 1.00 0.00 H
-ATOM 151 HB2 ASN A 11 14.986 2.977 -17.001 1.00 0.00 H
-ATOM 152 HB3 ASN A 11 14.418 2.477 -18.607 1.00 0.00 H
-ATOM 153 HD21 ASN A 11 17.123 2.832 -17.913 1.00 0.00 H
-ATOM 154 HD22 ASN A 11 17.746 4.149 -18.881 1.00 0.00 H
-ATOM 155 N LYS A 12 11.366 3.248 -16.732 1.00 0.00 N
-ATOM 156 CA LYS A 12 10.128 2.499 -16.703 1.00 0.00 C
-ATOM 157 C LYS A 12 9.068 3.334 -17.442 1.00 0.00 C
-ATOM 158 O LYS A 12 8.818 4.482 -17.081 1.00 0.00 O
-ATOM 159 CB LYS A 12 9.716 2.268 -15.237 1.00 0.00 C
-ATOM 160 CG LYS A 12 8.413 1.502 -15.094 1.00 0.00 C
-ATOM 161 CD LYS A 12 8.031 1.341 -13.616 1.00 0.00 C
-ATOM 162 CE LYS A 12 6.872 0.364 -13.424 1.00 0.00 C
-ATOM 163 NZ LYS A 12 5.586 0.888 -13.988 1.00 0.00 N1+
-ATOM 164 H LYS A 12 11.634 3.789 -15.922 1.00 0.00 H
-ATOM 165 HA LYS A 12 10.262 1.541 -17.206 1.00 0.00 H
-ATOM 166 HB2 LYS A 12 10.505 1.704 -14.741 1.00 0.00 H
-ATOM 167 HB3 LYS A 12 9.612 3.235 -14.744 1.00 0.00 H
-ATOM 168 HG2 LYS A 12 7.621 2.045 -15.610 1.00 0.00 H
-ATOM 169 HG3 LYS A 12 8.525 0.516 -15.545 1.00 0.00 H
-ATOM 170 HD2 LYS A 12 7.739 2.314 -13.221 1.00 0.00 H
-ATOM 171 HD3 LYS A 12 8.897 0.978 -13.063 1.00 0.00 H
-ATOM 172 HE2 LYS A 12 7.117 -0.573 -13.924 1.00 0.00 H
-ATOM 173 HE3 LYS A 12 6.741 0.174 -12.359 1.00 0.00 H
-ATOM 174 HZ1 LYS A 12 5.134 0.163 -14.527 1.00 0.00 H
-ATOM 175 HZ2 LYS A 12 5.778 1.680 -14.584 1.00 0.00 H
-ATOM 176 HZ3 LYS A 12 4.979 1.174 -13.233 1.00 0.00 H
-ATOM 177 N PRO A 13 8.431 2.770 -18.487 1.00 0.00 N
-ATOM 178 CA PRO A 13 7.452 3.592 -19.210 1.00 0.00 C
-ATOM 179 C PRO A 13 6.182 3.796 -18.365 1.00 0.00 C
-ATOM 180 O PRO A 13 5.833 2.951 -17.535 1.00 0.00 O
-ATOM 181 CB PRO A 13 7.169 2.768 -20.475 1.00 0.00 C
-ATOM 182 CG PRO A 13 7.408 1.397 -20.057 1.00 0.00 C
-ATOM 183 CD PRO A 13 8.553 1.425 -19.065 1.00 0.00 C
-ATOM 184 HA PRO A 13 7.889 4.555 -19.475 1.00 0.00 H
-ATOM 185 HB2 PRO A 13 7.845 3.051 -21.282 1.00 0.00 H
-ATOM 186 HB3 PRO A 13 6.132 2.895 -20.786 1.00 0.00 H
-ATOM 187 HG2 PRO A 13 7.675 0.785 -20.919 1.00 0.00 H
-ATOM 188 HG3 PRO A 13 6.514 0.994 -19.580 1.00 0.00 H
-ATOM 189 HD2 PRO A 13 8.434 0.655 -18.303 1.00 0.00 H
-ATOM 190 HD3 PRO A 13 9.508 1.313 -19.578 1.00 0.00 H
-ATOM 191 N LYS A 14 5.533 4.932 -18.595 1.00 0.00 N
-ATOM 192 CA LYS A 14 4.497 5.442 -17.699 1.00 0.00 C
-ATOM 193 C LYS A 14 3.237 5.831 -18.473 1.00 0.00 C
-ATOM 194 O LYS A 14 3.303 6.223 -19.641 1.00 0.00 O
-ATOM 195 CB LYS A 14 4.990 6.693 -16.945 1.00 0.00 C
-ATOM 196 CG LYS A 14 6.372 6.628 -16.285 1.00 0.00 C
-ATOM 197 CD LYS A 14 6.521 5.433 -15.349 1.00 0.00 C
-ATOM 198 CE LYS A 14 7.660 5.584 -14.344 1.00 0.00 C
-ATOM 199 NZ LYS A 14 8.905 6.114 -14.989 1.00 0.00 N1+
-ATOM 200 H LYS A 14 5.765 5.464 -19.422 1.00 0.00 H
-ATOM 201 HA LYS A 14 4.243 4.668 -16.974 1.00 0.00 H
-ATOM 202 HB2 LYS A 14 5.008 7.517 -17.658 1.00 0.00 H
-ATOM 203 HB3 LYS A 14 4.258 6.932 -16.173 1.00 0.00 H
-ATOM 204 HG2 LYS A 14 7.128 6.555 -17.066 1.00 0.00 H
-ATOM 205 HG3 LYS A 14 6.536 7.544 -15.718 1.00 0.00 H
-ATOM 206 HD2 LYS A 14 5.589 5.309 -14.798 1.00 0.00 H
-ATOM 207 HD3 LYS A 14 6.697 4.539 -15.947 1.00 0.00 H
-ATOM 208 HE2 LYS A 14 7.349 6.273 -13.559 1.00 0.00 H
-ATOM 209 HE3 LYS A 14 7.875 4.612 -13.900 1.00 0.00 H
-ATOM 210 HZ1 LYS A 14 9.291 6.853 -14.419 1.00 0.00 H
-ATOM 211 HZ2 LYS A 14 9.581 5.369 -15.078 1.00 0.00 H
-ATOM 212 HZ3 LYS A 14 8.681 6.477 -15.905 1.00 0.00 H
-ATOM 213 N ARG A 15 2.090 5.749 -17.812 1.00 0.00 N
-ATOM 214 CA ARG A 15 0.867 6.331 -18.355 1.00 0.00 C
-ATOM 215 C ARG A 15 0.102 7.103 -17.284 1.00 0.00 C
-ATOM 216 O ARG A 15 0.289 6.894 -16.075 1.00 0.00 O
-ATOM 217 CB ARG A 15 -0.064 5.259 -18.930 1.00 0.00 C
-ATOM 218 CG ARG A 15 0.507 4.592 -20.145 1.00 0.00 C
-ATOM 219 CD ARG A 15 -0.536 3.803 -20.912 1.00 0.00 C
-ATOM 220 NE ARG A 15 -1.089 2.751 -20.073 1.00 0.00 N
-ATOM 221 CZ ARG A 15 -1.936 1.820 -20.483 1.00 0.00 C
-ATOM 222 NH1 ARG A 15 -2.348 1.788 -21.740 1.00 0.00 N
-ATOM 223 NH2 ARG A 15 -2.394 0.940 -19.608 1.00 0.00 N
-ATOM 224 H ARG A 15 2.063 5.277 -16.920 1.00 0.00 H
-ATOM 225 HA ARG A 15 1.137 7.021 -19.154 1.00 0.00 H
-ATOM 226 HB2 ARG A 15 -1.010 5.727 -19.201 1.00 0.00 H
-ATOM 227 HB3 ARG A 15 -0.249 4.504 -18.166 1.00 0.00 H
-ATOM 228 HG2 ARG A 15 0.921 5.356 -20.802 1.00 0.00 H
-ATOM 229 HG3 ARG A 15 1.306 3.918 -19.837 1.00 0.00 H
-ATOM 230 HD2 ARG A 15 -0.073 3.356 -21.792 1.00 0.00 H
-ATOM 231 HD3 ARG A 15 -1.337 4.473 -21.226 1.00 0.00 H
-ATOM 232 HE ARG A 15 -0.805 2.729 -19.104 1.00 0.00 H
-ATOM 233 HH11 ARG A 15 -2.006 2.470 -22.401 1.00 0.00 H
-ATOM 234 HH12 ARG A 15 -3.005 1.081 -22.038 1.00 0.00 H
-ATOM 235 HH21 ARG A 15 -2.087 0.977 -18.647 1.00 0.00 H
-ATOM 236 HH22 ARG A 15 -3.051 0.231 -19.901 1.00 0.00 H
-ATOM 237 N GLN A 16 -0.718 8.032 -17.776 1.00 0.00 N
-ATOM 238 CA GLN A 16 -1.767 8.661 -16.993 1.00 0.00 C
-ATOM 239 C GLN A 16 -3.050 8.253 -17.689 1.00 0.00 C
-ATOM 240 O GLN A 16 -3.284 8.647 -18.851 1.00 0.00 O
-ATOM 241 CB GLN A 16 -1.632 10.179 -17.037 1.00 0.00 C
-ATOM 242 CG GLN A 16 -0.823 10.752 -15.897 1.00 0.00 C
-ATOM 243 CD GLN A 16 -1.159 12.201 -15.631 1.00 0.00 C
-ATOM 244 OE1 GLN A 16 -1.731 12.531 -14.595 1.00 0.00 O
-ATOM 245 NE2 GLN A 16 -0.818 13.070 -16.570 1.00 0.00 N
-ATOM 246 H GLN A 16 -0.604 8.312 -18.740 1.00 0.00 H
-ATOM 247 HA GLN A 16 -1.752 8.300 -15.965 1.00 0.00 H
-ATOM 248 HB2 GLN A 16 -2.631 10.614 -17.002 1.00 0.00 H
-ATOM 249 HB3 GLN A 16 -1.160 10.461 -17.978 1.00 0.00 H
-ATOM 250 HG2 GLN A 16 -1.027 10.173 -14.996 1.00 0.00 H
-ATOM 251 HG3 GLN A 16 0.237 10.672 -16.138 1.00 0.00 H
-ATOM 252 HE21 GLN A 16 -0.353 12.751 -17.408 1.00 0.00 H
-ATOM 253 HE22 GLN A 16 -1.023 14.052 -16.448 1.00 0.00 H
-ATOM 254 N THR A 17 -3.837 7.420 -17.012 1.00 0.00 N
-ATOM 255 CA THR A 17 -5.081 6.912 -17.563 1.00 0.00 C
-ATOM 256 C THR A 17 -6.223 7.212 -16.616 1.00 0.00 C
-ATOM 257 O THR A 17 -5.984 7.489 -15.429 1.00 0.00 O
-ATOM 258 CB THR A 17 -5.014 5.381 -17.688 1.00 0.00 C
-ATOM 259 OG1 THR A 17 -4.984 4.780 -16.383 1.00 0.00 O
-ATOM 260 CG2 THR A 17 -3.807 4.974 -18.528 1.00 0.00 C
-ATOM 261 H THR A 17 -3.560 7.132 -16.084 1.00 0.00 H
-ATOM 262 HA THR A 17 -5.272 7.361 -18.538 1.00 0.00 H
-ATOM 263 HB THR A 17 -5.915 5.041 -18.199 1.00 0.00 H
-ATOM 264 HG1 THR A 17 -5.860 4.456 -16.160 1.00 0.00 H
-ATOM 265 HG21 THR A 17 -3.770 3.888 -18.610 1.00 0.00 H
-ATOM 266 HG22 THR A 17 -3.894 5.410 -19.523 1.00 0.00 H
-ATOM 267 HG23 THR A 17 -2.895 5.334 -18.052 1.00 0.00 H
-ATOM 268 N ASN A 18 -7.461 7.120 -17.103 1.00 0.00 N
-ATOM 269 CA ASN A 18 -8.619 7.390 -16.239 1.00 0.00 C
-ATOM 270 C ASN A 18 -8.708 6.425 -15.071 1.00 0.00 C
-ATOM 271 O ASN A 18 -9.061 6.841 -13.993 1.00 0.00 O
-ATOM 272 CB ASN A 18 -9.947 7.487 -17.010 1.00 0.00 C
-ATOM 273 CG ASN A 18 -10.410 6.158 -17.574 1.00 0.00 C
-ATOM 274 OD1 ASN A 18 -9.746 5.557 -18.412 1.00 0.00 O
-ATOM 275 ND2 ASN A 18 -11.583 5.715 -17.146 1.00 0.00 N
-ATOM 276 H ASN A 18 -7.604 6.864 -18.070 1.00 0.00 H
-ATOM 277 HA ASN A 18 -8.449 8.375 -15.805 1.00 0.00 H
-ATOM 278 HB2 ASN A 18 -10.714 7.861 -16.332 1.00 0.00 H
-ATOM 279 HB3 ASN A 18 -9.827 8.194 -17.830 1.00 0.00 H
-ATOM 280 HD21 ASN A 18 -12.107 6.248 -16.467 1.00 0.00 H
-ATOM 281 HD22 ASN A 18 -11.953 4.844 -17.499 1.00 0.00 H
-ATOM 282 N GLN A 19 -8.315 5.173 -15.254 1.00 0.00 N
-ATOM 283 CA GLN A 19 -8.320 4.240 -14.122 1.00 0.00 C
-ATOM 284 C GLN A 19 -7.279 4.596 -13.069 1.00 0.00 C
-ATOM 285 O GLN A 19 -7.549 4.502 -11.870 1.00 0.00 O
-ATOM 286 CB GLN A 19 -8.135 2.811 -14.598 1.00 0.00 C
-ATOM 287 CG GLN A 19 -9.312 2.304 -15.415 1.00 0.00 C
-ATOM 288 CD GLN A 19 -9.183 0.841 -15.749 1.00 0.00 C
-ATOM 289 OE1 GLN A 19 -8.069 0.318 -15.850 1.00 0.00 O
-ATOM 290 NE2 GLN A 19 -10.330 0.166 -15.962 1.00 0.00 N
-ATOM 291 H GLN A 19 -8.014 4.863 -16.167 1.00 0.00 H
-ATOM 292 HA GLN A 19 -9.300 4.304 -13.649 1.00 0.00 H
-ATOM 293 HB2 GLN A 19 -8.013 2.167 -13.727 1.00 0.00 H
-ATOM 294 HB3 GLN A 19 -7.233 2.756 -15.207 1.00 0.00 H
-ATOM 295 HG2 GLN A 19 -10.227 2.454 -14.843 1.00 0.00 H
-ATOM 296 HG3 GLN A 19 -9.374 2.876 -16.341 1.00 0.00 H
-ATOM 297 HE21 GLN A 19 -11.218 0.641 -15.881 1.00 0.00 H
-ATOM 298 HE22 GLN A 19 -10.302 -0.814 -16.203 1.00 0.00 H
-ATOM 299 N LEU A 20 -6.095 5.020 -13.500 1.00 0.00 N
-ATOM 300 CA LEU A 20 -5.032 5.426 -12.576 1.00 0.00 C
-ATOM 301 C LEU A 20 -5.432 6.694 -11.826 1.00 0.00 C
-ATOM 302 O LEU A 20 -5.169 6.829 -10.646 1.00 0.00 O
-ATOM 303 CB LEU A 20 -3.676 5.549 -13.277 1.00 0.00 C
-ATOM 304 CG LEU A 20 -3.006 4.183 -13.480 1.00 0.00 C
-ATOM 305 CD1 LEU A 20 -1.941 4.295 -14.567 1.00 0.00 C
-ATOM 306 CD2 LEU A 20 -2.400 3.616 -12.204 1.00 0.00 C
-ATOM 307 H LEU A 20 -5.923 5.064 -14.494 1.00 0.00 H
-ATOM 308 HA LEU A 20 -4.936 4.634 -11.834 1.00 0.00 H
-ATOM 309 HB2 LEU A 20 -3.825 6.016 -14.251 1.00 0.00 H
-ATOM 310 HB3 LEU A 20 -3.021 6.180 -12.676 1.00 0.00 H
-ATOM 311 HG LEU A 20 -3.768 3.485 -13.828 1.00 0.00 H
-ATOM 312 HD21 LEU A 20 -3.171 3.542 -11.437 1.00 0.00 H
-ATOM 313 HD22 LEU A 20 -1.991 2.626 -12.405 1.00 0.00 H
-ATOM 314 HD23 LEU A 20 -1.604 4.274 -11.856 1.00 0.00 H
-ATOM 315 HD11 LEU A 20 -1.465 3.325 -14.711 1.00 0.00 H
-ATOM 316 HD12 LEU A 20 -2.406 4.614 -15.500 1.00 0.00 H
-ATOM 317 HD13 LEU A 20 -1.191 5.027 -14.267 1.00 0.00 H
-ATOM 318 N GLN A 21 -6.084 7.616 -12.538 1.00 0.00 N
-ATOM 319 CA GLN A 21 -6.583 8.836 -11.902 1.00 0.00 C
-ATOM 320 C GLN A 21 -7.596 8.489 -10.802 1.00 0.00 C
-ATOM 321 O GLN A 21 -7.567 9.075 -9.711 1.00 0.00 O
-ATOM 322 CB GLN A 21 -7.215 9.776 -12.933 1.00 0.00 C
-ATOM 323 CG GLN A 21 -7.878 11.014 -12.320 1.00 0.00 C
-ATOM 324 CD GLN A 21 -8.610 11.874 -13.332 1.00 0.00 C
-ATOM 325 OE1 GLN A 21 -8.012 12.449 -14.238 1.00 0.00 O
-ATOM 326 NE2 GLN A 21 -9.922 11.986 -13.157 1.00 0.00 N
-ATOM 327 H GLN A 21 -6.234 7.470 -13.526 1.00 0.00 H
-ATOM 328 HA GLN A 21 -5.740 9.351 -11.441 1.00 0.00 H
-ATOM 329 HB2 GLN A 21 -7.972 9.220 -13.486 1.00 0.00 H
-ATOM 330 HB3 GLN A 21 -6.442 10.102 -13.629 1.00 0.00 H
-ATOM 331 HG2 GLN A 21 -8.593 10.684 -11.566 1.00 0.00 H
-ATOM 332 HG3 GLN A 21 -7.112 11.618 -11.835 1.00 0.00 H
-ATOM 333 HE21 GLN A 21 -10.372 11.504 -12.392 1.00 0.00 H
-ATOM 334 HE22 GLN A 21 -10.469 12.553 -13.789 1.00 0.00 H
-ATOM 335 N TYR A 22 -8.468 7.514 -11.068 1.00 0.00 N
-ATOM 336 CA TYR A 22 -9.431 7.024 -10.067 1.00 0.00 C
-ATOM 337 C TYR A 22 -8.711 6.391 -8.877 1.00 0.00 C
-ATOM 338 O TYR A 22 -9.098 6.590 -7.711 1.00 0.00 O
-ATOM 339 CB TYR A 22 -10.348 6.022 -10.754 1.00 0.00 C
-ATOM 340 CG TYR A 22 -11.389 5.377 -9.865 1.00 0.00 C
-ATOM 341 CD1 TYR A 22 -12.647 5.964 -9.685 1.00 0.00 C
-ATOM 342 CD2 TYR A 22 -11.149 4.154 -9.244 1.00 0.00 C
-ATOM 343 CE1 TYR A 22 -13.624 5.368 -8.905 1.00 0.00 C
-ATOM 344 CE2 TYR A 22 -12.138 3.556 -8.464 1.00 0.00 C
-ATOM 345 CZ TYR A 22 -13.356 4.177 -8.279 1.00 0.00 C
-ATOM 346 OH TYR A 22 -14.351 3.593 -7.523 1.00 0.00 O
-ATOM 347 H TYR A 22 -8.467 7.098 -11.988 1.00 0.00 H
-ATOM 348 HA TYR A 22 -10.029 7.864 -9.712 1.00 0.00 H
-ATOM 349 HB2 TYR A 22 -10.869 6.540 -11.559 1.00 0.00 H
-ATOM 350 HB3 TYR A 22 -9.733 5.235 -11.191 1.00 0.00 H
-ATOM 351 HD1 TYR A 22 -12.861 6.906 -10.167 1.00 0.00 H
-ATOM 352 HD2 TYR A 22 -10.193 3.667 -9.367 1.00 0.00 H
-ATOM 353 HE1 TYR A 22 -14.590 5.837 -8.790 1.00 0.00 H
-ATOM 354 HE2 TYR A 22 -11.949 2.599 -8.001 1.00 0.00 H
-ATOM 355 HH TYR A 22 -14.752 2.877 -8.021 1.00 0.00 H
-ATOM 356 N LEU A 23 -7.652 5.623 -9.162 1.00 0.00 N
-ATOM 357 CA LEU A 23 -6.891 5.014 -8.075 1.00 0.00 C
-ATOM 358 C LEU A 23 -6.295 6.059 -7.143 1.00 0.00 C
-ATOM 359 O LEU A 23 -6.159 5.771 -5.939 1.00 0.00 O
-ATOM 360 CB LEU A 23 -5.814 4.079 -8.613 1.00 0.00 C
-ATOM 361 CG LEU A 23 -6.358 2.701 -8.978 1.00 0.00 C
-ATOM 362 CD1 LEU A 23 -5.514 1.962 -9.980 1.00 0.00 C
-ATOM 363 CD2 LEU A 23 -6.474 1.839 -7.714 1.00 0.00 C
-ATOM 364 H LEU A 23 -7.381 5.466 -10.122 1.00 0.00 H
-ATOM 365 HA LEU A 23 -7.584 4.411 -7.489 1.00 0.00 H
-ATOM 366 HB2 LEU A 23 -5.376 4.528 -9.505 1.00 0.00 H
-ATOM 367 HB3 LEU A 23 -5.037 3.963 -7.858 1.00 0.00 H
-ATOM 368 HG LEU A 23 -7.356 2.828 -9.398 1.00 0.00 H
-ATOM 369 HD11 LEU A 23 -5.420 2.559 -10.887 1.00 0.00 H
-ATOM 370 HD12 LEU A 23 -5.986 1.009 -10.220 1.00 0.00 H
-ATOM 371 HD13 LEU A 23 -4.525 1.782 -9.559 1.00 0.00 H
-ATOM 372 HD21 LEU A 23 -7.083 2.358 -6.974 1.00 0.00 H
-ATOM 373 HD22 LEU A 23 -6.941 0.887 -7.965 1.00 0.00 H
-ATOM 374 HD23 LEU A 23 -5.480 1.659 -7.304 1.00 0.00 H
-ATOM 375 N LEU A 24 -5.928 7.248 -7.638 1.00 0.00 N
-ATOM 376 CA LEU A 24 -5.428 8.310 -6.778 1.00 0.00 C
-ATOM 377 C LEU A 24 -6.587 9.080 -6.133 1.00 0.00 C
-ATOM 378 O LEU A 24 -6.667 9.218 -4.901 1.00 0.00 O
-ATOM 379 CB LEU A 24 -4.524 9.285 -7.567 1.00 0.00 C
-ATOM 380 CG LEU A 24 -3.954 10.476 -6.768 1.00 0.00 C
-ATOM 381 CD1 LEU A 24 -3.199 10.039 -5.515 1.00 0.00 C
-ATOM 382 CD2 LEU A 24 -3.057 11.308 -7.678 1.00 0.00 C
-ATOM 383 H LEU A 24 -6.000 7.412 -8.632 1.00 0.00 H
-ATOM 384 HA LEU A 24 -4.833 7.857 -5.984 1.00 0.00 H
-ATOM 385 HB2 LEU A 24 -3.683 8.715 -7.961 1.00 0.00 H
-ATOM 386 HB3 LEU A 24 -5.096 9.678 -8.408 1.00 0.00 H
-ATOM 387 HG LEU A 24 -4.790 11.102 -6.456 1.00 0.00 H
-ATOM 388 HD21 LEU A 24 -2.652 12.151 -7.118 1.00 0.00 H
-ATOM 389 HD22 LEU A 24 -3.639 11.679 -8.521 1.00 0.00 H
-ATOM 390 HD23 LEU A 24 -2.239 10.689 -8.046 1.00 0.00 H
-ATOM 391 HD11 LEU A 24 -3.859 9.447 -4.881 1.00 0.00 H
-ATOM 392 HD12 LEU A 24 -2.863 10.920 -4.968 1.00 0.00 H
-ATOM 393 HD13 LEU A 24 -2.336 9.439 -5.802 1.00 0.00 H
-ATOM 394 N ARG A 25 -7.457 9.628 -6.978 1.00 0.00 N
-ATOM 395 CA ARG A 25 -8.482 10.561 -6.485 1.00 0.00 C
-ATOM 396 C ARG A 25 -9.559 9.938 -5.628 1.00 0.00 C
-ATOM 397 O ARG A 25 -10.157 10.631 -4.800 1.00 0.00 O
-ATOM 398 CB ARG A 25 -9.141 11.286 -7.655 1.00 0.00 C
-ATOM 399 CG ARG A 25 -8.256 12.334 -8.265 1.00 0.00 C
-ATOM 400 CD ARG A 25 -8.947 13.008 -9.421 1.00 0.00 C
-ATOM 401 NE ARG A 25 -7.943 13.738 -10.164 1.00 0.00 N
-ATOM 402 CZ ARG A 25 -8.205 14.673 -11.063 1.00 0.00 C
-ATOM 403 NH1 ARG A 25 -9.462 15.000 -11.318 1.00 0.00 N
-ATOM 404 NH2 ARG A 25 -7.203 15.279 -11.691 1.00 0.00 N
-ATOM 405 H ARG A 25 -7.413 9.402 -7.962 1.00 0.00 H
-ATOM 406 HA ARG A 25 -7.976 11.312 -5.879 1.00 0.00 H
-ATOM 407 HB2 ARG A 25 -9.392 10.553 -8.422 1.00 0.00 H
-ATOM 408 HB3 ARG A 25 -10.059 11.759 -7.306 1.00 0.00 H
-ATOM 409 HG2 ARG A 25 -8.013 13.081 -7.509 1.00 0.00 H
-ATOM 410 HG3 ARG A 25 -7.337 11.867 -8.618 1.00 0.00 H
-ATOM 411 HD2 ARG A 25 -9.414 12.260 -10.062 1.00 0.00 H
-ATOM 412 HD3 ARG A 25 -9.704 13.698 -9.047 1.00 0.00 H
-ATOM 413 HE ARG A 25 -6.974 13.518 -9.984 1.00 0.00 H
-ATOM 414 HH11 ARG A 25 -10.214 14.534 -10.831 1.00 0.00 H
-ATOM 415 HH12 ARG A 25 -9.669 15.716 -12.000 1.00 0.00 H
-ATOM 416 HH21 ARG A 25 -6.248 15.022 -11.484 1.00 0.00 H
-ATOM 417 HH22 ARG A 25 -7.396 15.996 -12.375 1.00 0.00 H
-ATOM 418 N VAL A 26 -9.876 8.678 -5.901 1.00 0.00 N
-ATOM 419 CA VAL A 26 -10.916 7.932 -5.159 1.00 0.00 C
-ATOM 420 C VAL A 26 -10.281 6.917 -4.211 1.00 0.00 C
-ATOM 421 O VAL A 26 -10.476 6.987 -3.002 1.00 0.00 O
-ATOM 422 CB VAL A 26 -11.945 7.259 -6.101 1.00 0.00 C
-ATOM 423 CG1 VAL A 26 -12.942 6.390 -5.304 1.00 0.00 C
-ATOM 424 CG2 VAL A 26 -12.733 8.321 -6.853 1.00 0.00 C
-ATOM 425 H VAL A 26 -9.385 8.208 -6.648 1.00 0.00 H
-ATOM 426 HA VAL A 26 -11.459 8.653 -4.547 1.00 0.00 H
-ATOM 427 HB VAL A 26 -11.416 6.631 -6.818 1.00 0.00 H
-ATOM 428 HG11 VAL A 26 -12.397 5.621 -4.756 1.00 0.00 H
-ATOM 429 HG12 VAL A 26 -13.489 7.018 -4.601 1.00 0.00 H
-ATOM 430 HG13 VAL A 26 -13.644 5.918 -5.992 1.00 0.00 H
-ATOM 431 HG21 VAL A 26 -12.047 8.947 -7.424 1.00 0.00 H
-ATOM 432 HG22 VAL A 26 -13.435 7.839 -7.533 1.00 0.00 H
-ATOM 433 HG23 VAL A 26 -13.282 8.938 -6.141 1.00 0.00 H
-ATOM 434 N VAL A 27 -9.485 5.982 -4.713 1.00 0.00 N
-ATOM 435 CA VAL A 27 -9.087 4.864 -3.860 1.00 0.00 C
-ATOM 436 C VAL A 27 -8.069 5.296 -2.819 1.00 0.00 C
-ATOM 437 O VAL A 27 -8.285 5.107 -1.598 1.00 0.00 O
-ATOM 438 CB VAL A 27 -8.550 3.664 -4.685 1.00 0.00 C
-ATOM 439 CG1 VAL A 27 -8.173 2.520 -3.775 1.00 0.00 C
-ATOM 440 CG2 VAL A 27 -9.583 3.184 -5.671 1.00 0.00 C
-ATOM 441 H VAL A 27 -9.160 6.042 -5.667 1.00 0.00 H
-ATOM 442 HA VAL A 27 -9.976 4.525 -3.328 1.00 0.00 H
-ATOM 443 HB VAL A 27 -7.663 3.983 -5.233 1.00 0.00 H
-ATOM 444 HG11 VAL A 27 -7.425 2.857 -3.057 1.00 0.00 H
-ATOM 445 HG12 VAL A 27 -9.058 2.174 -3.242 1.00 0.00 H
-ATOM 446 HG13 VAL A 27 -7.764 1.703 -4.369 1.00 0.00 H
-ATOM 447 HG21 VAL A 27 -9.862 4.003 -6.333 1.00 0.00 H
-ATOM 448 HG22 VAL A 27 -9.170 2.365 -6.260 1.00 0.00 H
-ATOM 449 HG23 VAL A 27 -10.464 2.835 -5.133 1.00 0.00 H
-ATOM 450 N LEU A 28 -6.937 5.831 -3.253 1.00 0.00 N
-ATOM 451 CA LEU A 28 -5.911 6.230 -2.314 1.00 0.00 C
-ATOM 452 C LEU A 28 -6.440 7.278 -1.375 1.00 0.00 C
-ATOM 453 O LEU A 28 -6.258 7.171 -0.162 1.00 0.00 O
-ATOM 454 CB LEU A 28 -4.654 6.744 -3.044 1.00 0.00 C
-ATOM 455 CG LEU A 28 -3.416 7.127 -2.236 1.00 0.00 C
-ATOM 456 CD1 LEU A 28 -3.558 8.448 -1.551 1.00 0.00 C
-ATOM 457 CD2 LEU A 28 -2.986 6.057 -1.260 1.00 0.00 C
-ATOM 458 H LEU A 28 -6.790 5.961 -4.244 1.00 0.00 H
-ATOM 459 HA LEU A 28 -5.630 5.357 -1.726 1.00 0.00 H
-ATOM 460 HB2 LEU A 28 -4.349 5.961 -3.738 1.00 0.00 H
-ATOM 461 HB3 LEU A 28 -4.946 7.613 -3.633 1.00 0.00 H
-ATOM 462 HG LEU A 28 -2.602 7.237 -2.952 1.00 0.00 H
-ATOM 463 HD11 LEU A 28 -3.868 9.202 -2.275 1.00 0.00 H
-ATOM 464 HD12 LEU A 28 -4.308 8.370 -0.764 1.00 0.00 H
-ATOM 465 HD13 LEU A 28 -2.602 8.736 -1.115 1.00 0.00 H
-ATOM 466 HD21 LEU A 28 -2.890 5.105 -1.783 1.00 0.00 H
-ATOM 467 HD22 LEU A 28 -2.026 6.330 -0.822 1.00 0.00 H
-ATOM 468 HD23 LEU A 28 -3.732 5.964 -0.471 1.00 0.00 H
-ATOM 469 N LYS A 29 -7.102 8.296 -1.902 1.00 0.00 N
-ATOM 470 CA LYS A 29 -7.560 9.360 -1.013 1.00 0.00 C
-ATOM 471 C LYS A 29 -8.558 8.894 0.038 1.00 0.00 C
-ATOM 472 O LYS A 29 -8.512 9.354 1.190 1.00 0.00 O
-ATOM 473 CB LYS A 29 -8.066 10.558 -1.798 1.00 0.00 C
-ATOM 474 CG LYS A 29 -6.988 11.283 -2.598 1.00 0.00 C
-ATOM 475 CD LYS A 29 -5.655 11.293 -1.896 1.00 0.00 C
-ATOM 476 CE LYS A 29 -5.522 12.490 -0.988 1.00 0.00 C
-ATOM 477 NZ LYS A 29 -4.352 12.282 -0.117 1.00 0.00 N1+
-ATOM 478 H LYS A 29 -7.286 8.336 -2.894 1.00 0.00 H
-ATOM 479 HA LYS A 29 -6.680 9.702 -0.468 1.00 0.00 H
-ATOM 480 HB2 LYS A 29 -8.832 10.213 -2.492 1.00 0.00 H
-ATOM 481 HB3 LYS A 29 -8.519 11.265 -1.102 1.00 0.00 H
-ATOM 482 HG2 LYS A 29 -7.306 12.313 -2.759 1.00 0.00 H
-ATOM 483 HG3 LYS A 29 -6.875 10.793 -3.565 1.00 0.00 H
-ATOM 484 HD2 LYS A 29 -5.560 10.384 -1.301 1.00 0.00 H
-ATOM 485 HD3 LYS A 29 -4.859 11.318 -2.640 1.00 0.00 H
-ATOM 486 HE2 LYS A 29 -5.382 13.391 -1.585 1.00 0.00 H
-ATOM 487 HE3 LYS A 29 -6.420 12.590 -0.378 1.00 0.00 H
-ATOM 488 HZ1 LYS A 29 -4.246 13.075 0.500 1.00 0.00 H
-ATOM 489 HZ2 LYS A 29 -3.523 12.184 -0.685 1.00 0.00 H
-ATOM 490 HZ3 LYS A 29 -4.485 11.444 0.431 1.00 0.00 H
-ATOM 491 N THR A 30 -9.410 7.942 -0.315 1.00 0.00 N
-ATOM 492 CA THR A 30 -10.390 7.404 0.621 1.00 0.00 C
-ATOM 493 C THR A 30 -9.681 6.681 1.769 1.00 0.00 C
-ATOM 494 O THR A 30 -10.026 6.842 2.953 1.00 0.00 O
-ATOM 495 CB THR A 30 -11.379 6.449 -0.083 1.00 0.00 C
-ATOM 496 OG1 THR A 30 -12.233 7.210 -0.947 1.00 0.00 O
-ATOM 497 CG2 THR A 30 -12.287 5.751 0.903 1.00 0.00 C
-ATOM 498 H THR A 30 -9.380 7.580 -1.257 1.00 0.00 H
-ATOM 499 HA THR A 30 -10.957 8.236 1.039 1.00 0.00 H
-ATOM 500 HB THR A 30 -10.828 5.710 -0.665 1.00 0.00 H
-ATOM 501 HG1 THR A 30 -12.730 7.846 -0.427 1.00 0.00 H
-ATOM 502 HG21 THR A 30 -12.966 5.089 0.366 1.00 0.00 H
-ATOM 503 HG22 THR A 30 -11.686 5.167 1.600 1.00 0.00 H
-ATOM 504 HG23 THR A 30 -12.863 6.494 1.455 1.00 0.00 H
-ATOM 505 N LEU A 31 -8.702 5.850 1.445 1.00 0.00 N
-ATOM 506 CA LEU A 31 -8.018 5.067 2.451 1.00 0.00 C
-ATOM 507 C LEU A 31 -7.116 5.965 3.277 1.00 0.00 C
-ATOM 508 O LEU A 31 -6.997 5.778 4.488 1.00 0.00 O
-ATOM 509 CB LEU A 31 -7.239 3.895 1.816 1.00 0.00 C
-ATOM 510 CG LEU A 31 -8.042 2.586 1.635 1.00 0.00 C
-ATOM 511 CD1 LEU A 31 -9.254 2.723 0.710 1.00 0.00 C
-ATOM 512 CD2 LEU A 31 -7.112 1.511 1.139 1.00 0.00 C
-ATOM 513 H LEU A 31 -8.428 5.761 0.477 1.00 0.00 H
-ATOM 514 HA LEU A 31 -8.771 4.646 3.117 1.00 0.00 H
-ATOM 515 HB2 LEU A 31 -6.892 4.215 0.834 1.00 0.00 H
-ATOM 516 HB3 LEU A 31 -6.369 3.683 2.437 1.00 0.00 H
-ATOM 517 HG LEU A 31 -8.406 2.282 2.616 1.00 0.00 H
-ATOM 518 HD21 LEU A 31 -7.667 0.582 1.007 1.00 0.00 H
-ATOM 519 HD22 LEU A 31 -6.681 1.815 0.185 1.00 0.00 H
-ATOM 520 HD23 LEU A 31 -6.314 1.358 1.865 1.00 0.00 H
-ATOM 521 HD11 LEU A 31 -9.913 3.505 1.087 1.00 0.00 H
-ATOM 522 HD12 LEU A 31 -9.795 1.777 0.678 1.00 0.00 H
-ATOM 523 HD13 LEU A 31 -8.918 2.984 -0.293 1.00 0.00 H
-ATOM 524 N TRP A 32 -6.511 6.965 2.649 1.00 0.00 N
-ATOM 525 CA TRP A 32 -5.504 7.810 3.307 1.00 0.00 C
-ATOM 526 C TRP A 32 -6.094 8.624 4.436 1.00 0.00 C
-ATOM 527 O TRP A 32 -5.439 8.842 5.433 1.00 0.00 O
-ATOM 528 CB TRP A 32 -4.880 8.759 2.285 1.00 0.00 C
-ATOM 529 CG TRP A 32 -3.693 9.531 2.800 1.00 0.00 C
-ATOM 530 CD1 TRP A 32 -3.698 10.776 3.390 1.00 0.00 C
-ATOM 531 CD2 TRP A 32 -2.323 9.104 2.790 1.00 0.00 C
-ATOM 532 NE1 TRP A 32 -2.420 11.149 3.726 1.00 0.00 N1+
-ATOM 533 CE2 TRP A 32 -1.555 10.141 3.379 1.00 0.00 C
-ATOM 534 CE3 TRP A 32 -1.665 7.946 2.331 1.00 0.00 C
-ATOM 535 CZ2 TRP A 32 -0.152 10.052 3.521 1.00 0.00 C
-ATOM 536 CZ3 TRP A 32 -0.279 7.869 2.458 1.00 0.00 C
-ATOM 537 CH2 TRP A 32 0.460 8.926 3.042 1.00 0.00 C
-ATOM 538 H TRP A 32 -6.750 7.152 1.686 1.00 0.00 H
-ATOM 539 HA TRP A 32 -4.721 7.169 3.711 1.00 0.00 H
-ATOM 540 HB2 TRP A 32 -4.558 8.171 1.425 1.00 0.00 H
-ATOM 541 HB3 TRP A 32 -5.641 9.467 1.957 1.00 0.00 H
-ATOM 542 HD1 TRP A 32 -4.581 11.373 3.563 1.00 0.00 H
-ATOM 543 HE3 TRP A 32 -2.223 7.134 1.889 1.00 0.00 H
-ATOM 544 HZ2 TRP A 32 0.415 10.842 3.990 1.00 0.00 H
-ATOM 545 HZ3 TRP A 32 0.239 6.989 2.106 1.00 0.00 H
-ATOM 546 HH2 TRP A 32 1.534 8.841 3.111 1.00 0.00 H
-ATOM 547 HE1 TRP A 32 -2.159 12.024 4.159 1.00 0.00 H
-ATOM 548 N LYS A 33 -7.346 9.061 4.273 1.00 0.00 N
-ATOM 549 CA LYS A 33 -8.000 9.923 5.242 1.00 0.00 C
-ATOM 550 C LYS A 33 -8.675 9.149 6.365 1.00 0.00 C
-ATOM 551 O LYS A 33 -9.118 9.740 7.329 1.00 0.00 O
-ATOM 552 CB LYS A 33 -9.055 10.793 4.525 1.00 0.00 C
-ATOM 553 CG LYS A 33 -10.305 10.015 4.075 1.00 0.00 C
-ATOM 554 CD LYS A 33 -11.235 10.899 3.252 1.00 0.00 C
-ATOM 555 CE LYS A 33 -12.540 10.194 2.930 1.00 0.00 C
-ATOM 556 NZ LYS A 33 -13.326 11.008 1.953 1.00 0.00 N1+
-ATOM 557 H LYS A 33 -7.856 8.782 3.447 1.00 0.00 H
-ATOM 558 HA LYS A 33 -7.250 10.582 5.680 1.00 0.00 H
-ATOM 559 HB2 LYS A 33 -9.370 11.582 5.207 1.00 0.00 H
-ATOM 560 HB3 LYS A 33 -8.594 11.251 3.650 1.00 0.00 H
-ATOM 561 HG2 LYS A 33 -9.995 9.163 3.469 1.00 0.00 H
-ATOM 562 HG3 LYS A 33 -10.838 9.654 4.954 1.00 0.00 H
-ATOM 563 HD2 LYS A 33 -10.737 11.164 2.319 1.00 0.00 H
-ATOM 564 HD3 LYS A 33 -11.450 11.809 3.812 1.00 0.00 H
-ATOM 565 HE2 LYS A 33 -12.326 9.216 2.498 1.00 0.00 H
-ATOM 566 HE3 LYS A 33 -13.119 10.067 3.845 1.00 0.00 H
-ATOM 567 HZ1 LYS A 33 -14.193 10.536 1.741 1.00 0.00 H
-ATOM 568 HZ2 LYS A 33 -12.791 11.124 1.105 1.00 0.00 H
-ATOM 569 HZ3 LYS A 33 -13.525 11.914 2.353 1.00 0.00 H
-ATOM 570 N HIS A 34 -8.739 7.835 6.255 1.00 0.00 N
-ATOM 571 CA HIS A 34 -9.435 7.006 7.226 1.00 0.00 C
-ATOM 572 C HIS A 34 -8.751 7.049 8.610 1.00 0.00 C
-ATOM 573 O HIS A 34 -7.509 7.197 8.716 1.00 0.00 O
-ATOM 574 CB HIS A 34 -9.438 5.581 6.694 1.00 0.00 C
-ATOM 575 CG HIS A 34 -10.385 4.664 7.400 1.00 0.00 C
-ATOM 576 ND1 HIS A 34 -10.076 4.033 8.586 1.00 0.00 N
-ATOM 577 CD2 HIS A 34 -11.616 4.232 7.048 1.00 0.00 C
-ATOM 578 CE1 HIS A 34 -11.096 3.270 8.942 1.00 0.00 C
-ATOM 579 NE2 HIS A 34 -12.041 3.369 8.021 1.00 0.00 N1+
-ATOM 580 H HIS A 34 -8.289 7.390 5.468 1.00 0.00 H
-ATOM 581 HA HIS A 34 -10.463 7.354 7.323 1.00 0.00 H
-ATOM 582 HB2 HIS A 34 -9.713 5.611 5.640 1.00 0.00 H
-ATOM 583 HB3 HIS A 34 -8.430 5.175 6.780 1.00 0.00 H
-ATOM 584 HD2 HIS A 34 -12.164 4.516 6.162 1.00 0.00 H
-ATOM 585 HE1 HIS A 34 -11.149 2.666 9.836 1.00 0.00 H
-ATOM 586 HE2 HIS A 34 -12.929 2.887 8.034 1.00 0.00 H
-ATOM 587 N GLN A 35 -9.543 6.901 9.666 1.00 0.00 N
-ATOM 588 CA GLN A 35 -8.976 6.898 11.027 1.00 0.00 C
-ATOM 589 C GLN A 35 -7.969 5.764 11.266 1.00 0.00 C
-ATOM 590 O GLN A 35 -7.193 5.858 12.204 1.00 0.00 O
-ATOM 591 CB GLN A 35 -10.087 6.847 12.088 1.00 0.00 C
-ATOM 592 CG GLN A 35 -10.808 5.502 12.117 1.00 0.00 C
-ATOM 593 CD GLN A 35 -11.974 5.396 13.071 1.00 0.00 C
-ATOM 594 OE1 GLN A 35 -12.267 6.309 13.842 1.00 0.00 O
-ATOM 595 NE2 GLN A 35 -12.647 4.253 13.024 1.00 0.00 N
-ATOM 596 H GLN A 35 -10.538 6.790 9.536 1.00 0.00 H
-ATOM 597 HA GLN A 35 -8.443 7.840 11.159 1.00 0.00 H
-ATOM 598 HB2 GLN A 35 -9.643 7.027 13.067 1.00 0.00 H
-ATOM 599 HB3 GLN A 35 -10.812 7.633 11.879 1.00 0.00 H
-ATOM 600 HG2 GLN A 35 -10.080 4.739 12.394 1.00 0.00 H
-ATOM 601 HG3 GLN A 35 -11.167 5.284 11.111 1.00 0.00 H
-ATOM 602 HE21 GLN A 35 -12.368 3.529 12.377 1.00 0.00 H
-ATOM 603 HE22 GLN A 35 -13.438 4.107 13.635 1.00 0.00 H
-ATOM 604 N PHE A 36 -8.006 4.708 10.459 1.00 0.00 N
-ATOM 605 CA PHE A 36 -7.076 3.592 10.637 1.00 0.00 C
-ATOM 606 C PHE A 36 -5.914 3.614 9.655 1.00 0.00 C
-ATOM 607 O PHE A 36 -5.179 2.626 9.559 1.00 0.00 O
-ATOM 608 CB PHE A 36 -7.796 2.241 10.524 1.00 0.00 C
-ATOM 609 CG PHE A 36 -8.805 1.966 11.604 1.00 0.00 C
-ATOM 610 CD1 PHE A 36 -8.740 2.564 12.874 1.00 0.00 C
-ATOM 611 CD2 PHE A 36 -9.801 1.021 11.367 1.00 0.00 C
-ATOM 612 CE1 PHE A 36 -9.675 2.234 13.871 1.00 0.00 C
-ATOM 613 CE2 PHE A 36 -10.740 0.721 12.327 1.00 0.00 C
-ATOM 614 CZ PHE A 36 -10.688 1.324 13.577 1.00 0.00 C
-ATOM 615 H PHE A 36 -8.686 4.676 9.713 1.00 0.00 H
-ATOM 616 HA PHE A 36 -6.661 3.663 11.643 1.00 0.00 H
-ATOM 617 HB2 PHE A 36 -8.312 2.212 9.564 1.00 0.00 H
-ATOM 618 HB3 PHE A 36 -7.048 1.448 10.539 1.00 0.00 H
-ATOM 619 HD1 PHE A 36 -7.964 3.284 13.086 1.00 0.00 H
-ATOM 620 HD2 PHE A 36 -9.837 0.515 10.413 1.00 0.00 H
-ATOM 621 HE1 PHE A 36 -9.609 2.680 14.852 1.00 0.00 H
-ATOM 622 HE2 PHE A 36 -11.524 0.011 12.107 1.00 0.00 H
-ATOM 623 HZ PHE A 36 -11.434 1.087 14.322 1.00 0.00 H
-ATOM 624 N ALA A 37 -5.756 4.703 8.899 1.00 0.00 N
-ATOM 625 CA ALA A 37 -4.685 4.745 7.899 1.00 0.00 C
-ATOM 626 C ALA A 37 -3.277 4.814 8.452 1.00 0.00 C
-ATOM 627 O ALA A 37 -2.341 4.363 7.789 1.00 0.00 O
-ATOM 628 CB ALA A 37 -4.884 5.924 6.982 1.00 0.00 C
-ATOM 629 H ALA A 37 -6.372 5.495 9.016 1.00 0.00 H
-ATOM 630 HA ALA A 37 -4.760 3.840 7.296 1.00 0.00 H
-ATOM 631 HB1 ALA A 37 -4.084 5.948 6.242 1.00 0.00 H
-ATOM 632 HB2 ALA A 37 -4.867 6.845 7.565 1.00 0.00 H
-ATOM 633 HB3 ALA A 37 -5.845 5.832 6.476 1.00 0.00 H
-ATOM 634 N TRP A 38 -3.090 5.404 9.639 1.00 0.00 N
-ATOM 635 CA TRP A 38 -1.753 5.794 10.075 1.00 0.00 C
-ATOM 636 C TRP A 38 -0.661 4.703 10.066 1.00 0.00 C
-ATOM 637 O TRP A 38 0.467 5.017 9.684 1.00 0.00 O
-ATOM 638 CB TRP A 38 -1.808 6.553 11.407 1.00 0.00 C
-ATOM 639 CG TRP A 38 -2.432 5.776 12.563 1.00 0.00 C
-ATOM 640 CD1 TRP A 38 -3.765 5.742 12.916 1.00 0.00 C
-ATOM 641 CD2 TRP A 38 -1.745 4.956 13.526 1.00 0.00 C
-ATOM 642 NE1 TRP A 38 -3.943 4.925 14.005 1.00 0.00 N1+
-ATOM 643 CE2 TRP A 38 -2.730 4.427 14.401 1.00 0.00 C
-ATOM 644 CE3 TRP A 38 -0.401 4.591 13.719 1.00 0.00 C
-ATOM 645 CZ2 TRP A 38 -2.399 3.598 15.495 1.00 0.00 C
-ATOM 646 CZ3 TRP A 38 -0.100 3.729 14.799 1.00 0.00 C
-ATOM 647 CH2 TRP A 38 -1.087 3.239 15.646 1.00 0.00 C
-ATOM 648 H TRP A 38 -3.883 5.581 10.239 1.00 0.00 H
-ATOM 649 HA TRP A 38 -1.421 6.531 9.344 1.00 0.00 H
-ATOM 650 HB2 TRP A 38 -0.789 6.818 11.688 1.00 0.00 H
-ATOM 651 HB3 TRP A 38 -2.377 7.471 11.259 1.00 0.00 H
-ATOM 652 HD1 TRP A 38 -4.553 6.279 12.410 1.00 0.00 H
-ATOM 653 HE3 TRP A 38 0.376 4.957 13.064 1.00 0.00 H
-ATOM 654 HZ2 TRP A 38 -3.155 3.259 16.188 1.00 0.00 H
-ATOM 655 HZ3 TRP A 38 0.927 3.443 14.971 1.00 0.00 H
-ATOM 656 HH2 TRP A 38 -0.813 2.561 16.440 1.00 0.00 H
-ATOM 657 HE1 TRP A 38 -4.829 4.723 14.445 1.00 0.00 H
-ATOM 658 N PRO A 39 -0.971 3.432 10.405 1.00 0.00 N
-ATOM 659 CA PRO A 39 0.116 2.428 10.353 1.00 0.00 C
-ATOM 660 C PRO A 39 0.575 2.111 8.922 1.00 0.00 C
-ATOM 661 O PRO A 39 1.612 1.480 8.754 1.00 0.00 O
-ATOM 662 CB PRO A 39 -0.544 1.179 10.955 1.00 0.00 C
-ATOM 663 CG PRO A 39 -1.718 1.693 11.735 1.00 0.00 C
-ATOM 664 CD PRO A 39 -2.229 2.846 10.922 1.00 0.00 C
-ATOM 665 HA PRO A 39 0.961 2.747 10.964 1.00 0.00 H
-ATOM 666 HB2 PRO A 39 0.152 0.657 11.612 1.00 0.00 H
-ATOM 667 HB3 PRO A 39 -0.883 0.513 10.161 1.00 0.00 H
-ATOM 668 HG2 PRO A 39 -2.482 0.922 11.834 1.00 0.00 H
-ATOM 669 HG3 PRO A 39 -1.397 2.037 12.719 1.00 0.00 H
-ATOM 670 HD2 PRO A 39 -2.871 2.505 10.110 1.00 0.00 H
-ATOM 671 HD3 PRO A 39 -2.755 3.561 11.555 1.00 0.00 H
-ATOM 672 N PHE A 40 -0.191 2.564 7.940 1.00 0.00 N
-ATOM 673 CA PHE A 40 -0.004 2.199 6.538 1.00 0.00 C
-ATOM 674 C PHE A 40 0.433 3.358 5.674 1.00 0.00 C
-ATOM 675 O PHE A 40 0.580 3.197 4.448 1.00 0.00 O
-ATOM 676 CB PHE A 40 -1.298 1.601 5.993 1.00 0.00 C
-ATOM 677 CG PHE A 40 -1.785 0.432 6.799 1.00 0.00 C
-ATOM 678 CD1 PHE A 40 -1.186 -0.818 6.683 1.00 0.00 C
-ATOM 679 CD2 PHE A 40 -2.841 0.597 7.700 1.00 0.00 C
-ATOM 680 CE1 PHE A 40 -1.621 -1.901 7.449 1.00 0.00 C
-ATOM 681 CE2 PHE A 40 -3.254 -0.463 8.475 1.00 0.00 C
-ATOM 682 CZ PHE A 40 -2.673 -1.709 8.350 1.00 0.00 C
-ATOM 683 H PHE A 40 -0.944 3.195 8.173 1.00 0.00 H
-ATOM 684 HA PHE A 40 0.769 1.432 6.489 1.00 0.00 H
-ATOM 685 HB2 PHE A 40 -2.068 2.373 6.000 1.00 0.00 H
-ATOM 686 HB3 PHE A 40 -1.132 1.277 4.966 1.00 0.00 H
-ATOM 687 HD1 PHE A 40 -0.370 -0.953 5.988 1.00 0.00 H
-ATOM 688 HD2 PHE A 40 -3.332 1.555 7.788 1.00 0.00 H
-ATOM 689 HE1 PHE A 40 -1.154 -2.869 7.348 1.00 0.00 H
-ATOM 690 HE2 PHE A 40 -4.047 -0.317 9.194 1.00 0.00 H
-ATOM 691 HZ PHE A 40 -3.031 -2.535 8.947 1.00 0.00 H
-ATOM 692 N GLN A 41 0.692 4.506 6.287 1.00 0.00 N
-ATOM 693 CA GLN A 41 1.026 5.719 5.540 1.00 0.00 C
-ATOM 694 C GLN A 41 2.496 5.878 5.163 1.00 0.00 C
-ATOM 695 O GLN A 41 2.881 6.852 4.533 1.00 0.00 O
-ATOM 696 CB GLN A 41 0.512 6.983 6.256 1.00 0.00 C
-ATOM 697 CG GLN A 41 -1.008 7.140 6.136 1.00 0.00 C
-ATOM 698 CD GLN A 41 -1.537 8.271 6.970 1.00 0.00 C
-ATOM 699 OE1 GLN A 41 -1.026 8.555 8.047 1.00 0.00 O
-ATOM 700 NE2 GLN A 41 -2.619 8.885 6.504 1.00 0.00 N
-ATOM 701 H GLN A 41 0.658 4.543 7.296 1.00 0.00 H
-ATOM 702 HA GLN A 41 0.477 5.658 4.601 1.00 0.00 H
-ATOM 703 HB2 GLN A 41 0.991 7.856 5.813 1.00 0.00 H
-ATOM 704 HB3 GLN A 41 0.781 6.928 7.311 1.00 0.00 H
-ATOM 705 HG2 GLN A 41 -1.258 7.329 5.092 1.00 0.00 H
-ATOM 706 HG3 GLN A 41 -1.486 6.213 6.453 1.00 0.00 H
-ATOM 707 HE21 GLN A 41 -3.021 8.600 5.622 1.00 0.00 H
-ATOM 708 HE22 GLN A 41 -3.039 9.637 7.031 1.00 0.00 H
-ATOM 709 N GLN A 42 3.339 4.928 5.560 1.00 0.00 N
-ATOM 710 CA GLN A 42 4.770 4.969 5.297 1.00 0.00 C
-ATOM 711 C GLN A 42 5.310 3.554 5.422 1.00 0.00 C
-ATOM 712 O GLN A 42 4.672 2.686 6.026 1.00 0.00 O
-ATOM 713 CB GLN A 42 5.468 5.880 6.328 1.00 0.00 C
-ATOM 714 CG GLN A 42 5.282 5.481 7.801 1.00 0.00 C
-ATOM 715 CD GLN A 42 3.876 5.750 8.323 1.00 0.00 C
-ATOM 716 OE1 GLN A 42 3.351 6.851 8.147 1.00 0.00 O
-ATOM 717 NE2 GLN A 42 3.233 4.728 8.930 1.00 0.00 N
-ATOM 718 H GLN A 42 2.967 4.139 6.069 1.00 0.00 H
-ATOM 719 HA GLN A 42 4.950 5.345 4.290 1.00 0.00 H
-ATOM 720 HB2 GLN A 42 5.077 6.890 6.202 1.00 0.00 H
-ATOM 721 HB3 GLN A 42 6.535 5.894 6.107 1.00 0.00 H
-ATOM 722 HG2 GLN A 42 5.490 4.416 7.900 1.00 0.00 H
-ATOM 723 HG3 GLN A 42 5.995 6.037 8.409 1.00 0.00 H
-ATOM 724 HE21 GLN A 42 3.693 3.835 9.039 1.00 0.00 H
-ATOM 725 HE22 GLN A 42 2.292 4.857 9.275 1.00 0.00 H
-ATOM 726 N PRO A 43 6.493 3.295 4.872 1.00 0.00 N
-ATOM 727 CA PRO A 43 7.103 1.972 5.054 1.00 0.00 C
-ATOM 728 C PRO A 43 7.191 1.608 6.532 1.00 0.00 C
-ATOM 729 O PRO A 43 7.407 2.466 7.379 1.00 0.00 O
-ATOM 730 CB PRO A 43 8.522 2.154 4.486 1.00 0.00 C
-ATOM 731 CG PRO A 43 8.339 3.199 3.427 1.00 0.00 C
-ATOM 732 CD PRO A 43 7.282 4.142 3.965 1.00 0.00 C
-ATOM 733 HA PRO A 43 6.556 1.211 4.498 1.00 0.00 H
-ATOM 734 HB2 PRO A 43 9.210 2.497 5.258 1.00 0.00 H
-ATOM 735 HB3 PRO A 43 8.878 1.223 4.045 1.00 0.00 H
-ATOM 736 HG2 PRO A 43 9.273 3.733 3.254 1.00 0.00 H
-ATOM 737 HG3 PRO A 43 7.994 2.738 2.501 1.00 0.00 H
-ATOM 738 HD2 PRO A 43 6.661 4.532 3.158 1.00 0.00 H
-ATOM 739 HD3 PRO A 43 7.747 4.960 4.516 1.00 0.00 H
-ATOM 740 N VAL A 44 7.082 0.320 6.819 1.00 0.00 N
-ATOM 741 CA VAL A 44 7.240 -0.162 8.184 1.00 0.00 C
-ATOM 742 C VAL A 44 8.653 0.136 8.674 1.00 0.00 C
-ATOM 743 O VAL A 44 9.627 -0.288 8.063 1.00 0.00 O
-ATOM 744 CB VAL A 44 6.910 -1.662 8.248 1.00 0.00 C
-ATOM 745 CG1 VAL A 44 7.246 -2.215 9.619 1.00 0.00 C
-ATOM 746 CG2 VAL A 44 5.434 -1.884 7.946 1.00 0.00 C
-ATOM 747 H VAL A 44 6.886 -0.339 6.079 1.00 0.00 H
-ATOM 748 HA VAL A 44 6.535 0.372 8.821 1.00 0.00 H
-ATOM 749 HB VAL A 44 7.506 -2.186 7.501 1.00 0.00 H
-ATOM 750 HG11 VAL A 44 8.303 -2.052 9.828 1.00 0.00 H
-ATOM 751 HG12 VAL A 44 7.031 -3.283 9.642 1.00 0.00 H
-ATOM 752 HG13 VAL A 44 6.644 -1.707 10.373 1.00 0.00 H
-ATOM 753 HG21 VAL A 44 5.200 -1.484 6.959 1.00 0.00 H
-ATOM 754 HG22 VAL A 44 5.216 -2.952 7.966 1.00 0.00 H
-ATOM 755 HG23 VAL A 44 4.829 -1.376 8.697 1.00 0.00 H
-ATOM 756 N ASP A 45 8.760 0.868 9.782 1.00 0.00 N
-ATOM 757 CA ASP A 45 10.038 1.153 10.403 1.00 0.00 C
-ATOM 758 C ASP A 45 10.229 0.122 11.489 1.00 0.00 C
-ATOM 759 O ASP A 45 9.744 0.262 12.623 1.00 0.00 O
-ATOM 760 CB ASP A 45 10.083 2.599 10.930 1.00 0.00 C
-ATOM 761 CG ASP A 45 11.414 2.996 11.494 1.00 0.00 C
-ATOM 762 OD1 ASP A 45 12.215 2.122 11.847 1.00 0.00 O
-ATOM 763 OD2 ASP A 45 11.673 4.223 11.639 1.00 0.00 O
-ATOM 764 H ASP A 45 7.920 1.238 10.204 1.00 0.00 H
-ATOM 765 HA ASP A 45 10.824 1.027 9.659 1.00 0.00 H
-ATOM 766 HB2 ASP A 45 9.333 2.702 11.714 1.00 0.00 H
-ATOM 767 HB3 ASP A 45 9.832 3.277 10.114 1.00 0.00 H
-ATOM 768 N ALA A 46 10.950 -0.924 11.120 1.00 0.00 N
-ATOM 769 CA ALA A 46 11.162 -2.063 11.990 1.00 0.00 C
-ATOM 770 C ALA A 46 12.034 -1.712 13.186 1.00 0.00 C
-ATOM 771 O ALA A 46 11.970 -2.399 14.213 1.00 0.00 O
-ATOM 772 CB ALA A 46 11.794 -3.212 11.225 1.00 0.00 C
-ATOM 773 H ALA A 46 11.367 -0.929 10.200 1.00 0.00 H
-ATOM 774 HA ALA A 46 10.192 -2.393 12.361 1.00 0.00 H
-ATOM 775 HB1 ALA A 46 11.945 -4.057 11.897 1.00 0.00 H
-ATOM 776 HB2 ALA A 46 11.136 -3.510 10.409 1.00 0.00 H
-ATOM 777 HB3 ALA A 46 12.755 -2.894 10.820 1.00 0.00 H
-ATOM 778 N VAL A 47 12.833 -0.655 13.081 1.00 0.00 N
-ATOM 779 CA VAL A 47 13.658 -0.194 14.198 1.00 0.00 C
-ATOM 780 C VAL A 47 12.780 0.516 15.225 1.00 0.00 C
-ATOM 781 O VAL A 47 12.711 0.112 16.401 1.00 0.00 O
-ATOM 782 CB VAL A 47 14.841 0.680 13.712 1.00 0.00 C
-ATOM 783 CG1 VAL A 47 15.626 1.216 14.902 1.00 0.00 C
-ATOM 784 CG2 VAL A 47 15.735 -0.116 12.749 1.00 0.00 C
-ATOM 785 H VAL A 47 12.872 -0.155 12.204 1.00 0.00 H
-ATOM 786 HA VAL A 47 14.079 -1.076 14.681 1.00 0.00 H
-ATOM 787 HB VAL A 47 14.431 1.530 13.167 1.00 0.00 H
-ATOM 788 HG11 VAL A 47 16.454 1.828 14.546 1.00 0.00 H
-ATOM 789 HG12 VAL A 47 16.016 0.382 15.485 1.00 0.00 H
-ATOM 790 HG13 VAL A 47 14.970 1.821 15.527 1.00 0.00 H
-ATOM 791 HG21 VAL A 47 16.561 0.512 12.417 1.00 0.00 H
-ATOM 792 HG22 VAL A 47 15.149 -0.431 11.886 1.00 0.00 H
-ATOM 793 HG23 VAL A 47 16.129 -0.994 13.261 1.00 0.00 H
-ATOM 794 N LYS A 48 12.086 1.566 14.794 1.00 0.00 N
-ATOM 795 CA LYS A 48 11.199 2.339 15.665 1.00 0.00 C
-ATOM 796 C LYS A 48 10.137 1.451 16.323 1.00 0.00 C
-ATOM 797 O LYS A 48 9.830 1.621 17.499 1.00 0.00 O
-ATOM 798 CB LYS A 48 10.558 3.467 14.827 1.00 0.00 C
-ATOM 799 CG LYS A 48 9.619 4.441 15.511 1.00 0.00 C
-ATOM 800 CD LYS A 48 9.074 5.439 14.487 1.00 0.00 C
-ATOM 801 CE LYS A 48 8.652 6.755 15.122 1.00 0.00 C
-ATOM 802 NZ LYS A 48 7.719 7.581 14.293 1.00 0.00 N1+
-ATOM 803 H LYS A 48 12.175 1.841 13.826 1.00 0.00 H
-ATOM 804 HA LYS A 48 11.801 2.795 16.451 1.00 0.00 H
-ATOM 805 HB2 LYS A 48 11.373 4.053 14.402 1.00 0.00 H
-ATOM 806 HB3 LYS A 48 10.015 3.003 14.003 1.00 0.00 H
-ATOM 807 HG2 LYS A 48 8.790 3.892 15.958 1.00 0.00 H
-ATOM 808 HG3 LYS A 48 10.159 4.979 16.290 1.00 0.00 H
-ATOM 809 HD2 LYS A 48 9.850 5.641 13.749 1.00 0.00 H
-ATOM 810 HD3 LYS A 48 8.214 4.997 13.985 1.00 0.00 H
-ATOM 811 HE2 LYS A 48 9.550 7.344 15.310 1.00 0.00 H
-ATOM 812 HE3 LYS A 48 8.171 6.541 16.076 1.00 0.00 H
-ATOM 813 HZ1 LYS A 48 7.492 8.432 14.788 1.00 0.00 H
-ATOM 814 HZ2 LYS A 48 6.873 7.058 14.117 1.00 0.00 H
-ATOM 815 HZ3 LYS A 48 8.162 7.810 13.415 1.00 0.00 H
-ATOM 816 N LEU A 49 9.582 0.517 15.555 1.00 0.00 N
-ATOM 817 CA LEU A 49 8.490 -0.333 16.019 1.00 0.00 C
-ATOM 818 C LEU A 49 8.969 -1.596 16.721 1.00 0.00 C
-ATOM 819 O LEU A 49 8.172 -2.402 17.186 1.00 0.00 O
-ATOM 820 CB LEU A 49 7.546 -0.650 14.859 1.00 0.00 C
-ATOM 821 CG LEU A 49 6.770 0.532 14.266 1.00 0.00 C
-ATOM 822 CD1 LEU A 49 6.076 0.107 12.975 1.00 0.00 C
-ATOM 823 CD2 LEU A 49 5.756 1.076 15.273 1.00 0.00 C
-ATOM 824 H LEU A 49 9.930 0.391 14.615 1.00 0.00 H
-ATOM 825 HA LEU A 49 7.921 0.244 16.748 1.00 0.00 H
-ATOM 826 HB2 LEU A 49 8.141 -1.090 14.059 1.00 0.00 H
-ATOM 827 HB3 LEU A 49 6.826 -1.395 15.198 1.00 0.00 H
-ATOM 828 HG LEU A 49 7.479 1.325 14.030 1.00 0.00 H
-ATOM 829 HD21 LEU A 49 6.273 1.373 16.186 1.00 0.00 H
-ATOM 830 HD22 LEU A 49 5.248 1.941 14.846 1.00 0.00 H
-ATOM 831 HD23 LEU A 49 5.024 0.303 15.505 1.00 0.00 H
-ATOM 832 HD11 LEU A 49 5.527 0.953 12.561 1.00 0.00 H
-ATOM 833 HD12 LEU A 49 6.822 -0.229 12.255 1.00 0.00 H
-ATOM 834 HD13 LEU A 49 5.383 -0.707 13.186 1.00 0.00 H
-ATOM 835 N ASN A 50 10.284 -1.772 16.786 1.00 0.00 N
-ATOM 836 CA ASN A 50 10.861 -2.941 17.422 1.00 0.00 C
-ATOM 837 C ASN A 50 10.302 -4.250 16.867 1.00 0.00 C
-ATOM 838 O ASN A 50 9.809 -5.114 17.606 1.00 0.00 O
-ATOM 839 CB ASN A 50 10.703 -2.868 18.946 1.00 0.00 C
-ATOM 840 CG ASN A 50 11.546 -3.910 19.667 1.00 0.00 C
-ATOM 841 OD1 ASN A 50 12.475 -4.458 19.089 1.00 0.00 O
-ATOM 842 ND2 ASN A 50 11.227 -4.172 20.924 1.00 0.00 N
-ATOM 843 H ASN A 50 10.896 -1.076 16.384 1.00 0.00 H
-ATOM 844 HA ASN A 50 11.930 -2.930 17.208 1.00 0.00 H
-ATOM 845 HB2 ASN A 50 11.008 -1.877 19.282 1.00 0.00 H
-ATOM 846 HB3 ASN A 50 9.655 -3.022 19.201 1.00 0.00 H
-ATOM 847 HD21 ASN A 50 10.453 -3.691 21.359 1.00 0.00 H
-ATOM 848 HD22 ASN A 50 11.758 -4.853 21.448 1.00 0.00 H
-ATOM 849 N LEU A 51 10.413 -4.407 15.555 1.00 0.00 N
-ATOM 850 CA LEU A 51 9.962 -5.593 14.835 1.00 0.00 C
-ATOM 851 C LEU A 51 11.184 -6.149 14.126 1.00 0.00 C
-ATOM 852 O LEU A 51 11.271 -6.082 12.905 1.00 0.00 O
-ATOM 853 CB LEU A 51 8.854 -5.243 13.847 1.00 0.00 C
-ATOM 854 CG LEU A 51 7.617 -4.548 14.415 1.00 0.00 C
-ATOM 855 CD1 LEU A 51 6.726 -4.108 13.244 1.00 0.00 C
-ATOM 856 CD2 LEU A 51 6.883 -5.397 15.435 1.00 0.00 C
-ATOM 857 H LEU A 51 10.835 -3.660 15.022 1.00 0.00 H
-ATOM 858 HA LEU A 51 9.591 -6.330 15.548 1.00 0.00 H
-ATOM 859 HB2 LEU A 51 9.283 -4.586 13.090 1.00 0.00 H
-ATOM 860 HB3 LEU A 51 8.533 -6.162 13.357 1.00 0.00 H
-ATOM 861 HG LEU A 51 7.955 -3.646 14.925 1.00 0.00 H
-ATOM 862 HD11 LEU A 51 5.837 -3.609 13.630 1.00 0.00 H
-ATOM 863 HD12 LEU A 51 7.279 -3.420 12.605 1.00 0.00 H
-ATOM 864 HD13 LEU A 51 6.429 -4.982 12.665 1.00 0.00 H
-ATOM 865 HD21 LEU A 51 6.014 -4.852 15.804 1.00 0.00 H
-ATOM 866 HD22 LEU A 51 6.558 -6.326 14.967 1.00 0.00 H
-ATOM 867 HD23 LEU A 51 7.550 -5.623 16.267 1.00 0.00 H
-ATOM 868 N PRO A 52 12.134 -6.721 14.883 1.00 0.00 N
-ATOM 869 CA PRO A 52 13.403 -7.091 14.275 1.00 0.00 C
-ATOM 870 C PRO A 52 13.292 -8.176 13.191 1.00 0.00 C
-ATOM 871 O PRO A 52 14.199 -8.302 12.347 1.00 0.00 O
-ATOM 872 CB PRO A 52 14.247 -7.558 15.473 1.00 0.00 C
-ATOM 873 CG PRO A 52 13.261 -7.937 16.519 1.00 0.00 C
-ATOM 874 CD PRO A 52 12.092 -7.030 16.323 1.00 0.00 C
-ATOM 875 HA PRO A 52 13.862 -6.202 13.842 1.00 0.00 H
-ATOM 876 HB2 PRO A 52 14.861 -8.416 15.197 1.00 0.00 H
-ATOM 877 HB3 PRO A 52 14.878 -6.743 15.829 1.00 0.00 H
-ATOM 878 HG2 PRO A 52 12.959 -8.977 16.397 1.00 0.00 H
-ATOM 879 HG3 PRO A 52 13.690 -7.786 17.510 1.00 0.00 H
-ATOM 880 HD2 PRO A 52 12.198 -6.124 16.919 1.00 0.00 H
-ATOM 881 HD3 PRO A 52 11.165 -7.545 16.575 1.00 0.00 H
-ATOM 882 N ASP A 53 12.223 -8.960 13.238 1.00 0.00 N
-ATOM 883 CA ASP A 53 11.988 -10.032 12.276 1.00 0.00 C
-ATOM 884 C ASP A 53 11.081 -9.627 11.100 1.00 0.00 C
-ATOM 885 O ASP A 53 10.796 -10.462 10.226 1.00 0.00 O
-ATOM 886 CB ASP A 53 11.377 -11.255 12.975 1.00 0.00 C
-ATOM 887 CG ASP A 53 10.008 -10.973 13.540 1.00 0.00 C
-ATOM 888 OD1 ASP A 53 9.680 -9.808 13.783 1.00 0.00 O
-ATOM 889 OD2 ASP A 53 9.263 -11.947 13.793 1.00 0.00 O
-ATOM 890 H ASP A 53 11.544 -8.809 13.970 1.00 0.00 H
-ATOM 891 HA ASP A 53 12.953 -10.330 11.866 1.00 0.00 H
-ATOM 892 HB2 ASP A 53 11.296 -12.067 12.252 1.00 0.00 H
-ATOM 893 HB3 ASP A 53 12.037 -11.566 13.785 1.00 0.00 H
-ATOM 894 N TYR A 54 10.613 -8.380 11.072 1.00 0.00 N
-ATOM 895 CA TYR A 54 9.644 -7.983 10.054 1.00 0.00 C
-ATOM 896 C TYR A 54 10.119 -8.266 8.617 1.00 0.00 C
-ATOM 897 O TYR A 54 9.425 -8.933 7.833 1.00 0.00 O
-ATOM 898 CB TYR A 54 9.222 -6.498 10.201 1.00 0.00 C
-ATOM 899 CG TYR A 54 8.099 -6.129 9.240 1.00 0.00 C
-ATOM 900 CD1 TYR A 54 8.361 -5.540 7.996 1.00 0.00 C
-ATOM 901 CD2 TYR A 54 6.777 -6.427 9.560 1.00 0.00 C
-ATOM 902 CE1 TYR A 54 7.327 -5.273 7.119 1.00 0.00 C
-ATOM 903 CE2 TYR A 54 5.736 -6.159 8.695 1.00 0.00 C
-ATOM 904 CZ TYR A 54 6.019 -5.577 7.468 1.00 0.00 C
-ATOM 905 OH TYR A 54 5.001 -5.312 6.586 1.00 0.00 O
-ATOM 906 H TYR A 54 10.929 -7.708 11.756 1.00 0.00 H
-ATOM 907 HA TYR A 54 8.749 -8.584 10.216 1.00 0.00 H
-ATOM 908 HB2 TYR A 54 8.882 -6.328 11.223 1.00 0.00 H
-ATOM 909 HB3 TYR A 54 10.084 -5.862 10.002 1.00 0.00 H
-ATOM 910 HD1 TYR A 54 9.376 -5.293 7.721 1.00 0.00 H
-ATOM 911 HD2 TYR A 54 6.560 -6.882 10.515 1.00 0.00 H
-ATOM 912 HE1 TYR A 54 7.538 -4.826 6.159 1.00 0.00 H
-ATOM 913 HE2 TYR A 54 4.719 -6.398 8.968 1.00 0.00 H
-ATOM 914 HH TYR A 54 5.147 -5.801 5.773 1.00 0.00 H
-ATOM 915 N TYR A 55 11.312 -7.772 8.311 1.00 0.00 N
-ATOM 916 CA TYR A 55 11.836 -7.894 6.955 1.00 0.00 C
-ATOM 917 C TYR A 55 12.521 -9.239 6.717 1.00 0.00 C
-ATOM 918 O TYR A 55 12.925 -9.538 5.587 1.00 0.00 O
-ATOM 919 CB TYR A 55 12.743 -6.706 6.671 1.00 0.00 C
-ATOM 920 CG TYR A 55 11.947 -5.432 6.498 1.00 0.00 C
-ATOM 921 CD1 TYR A 55 11.104 -5.250 5.394 1.00 0.00 C
-ATOM 922 CD2 TYR A 55 11.973 -4.413 7.461 1.00 0.00 C
-ATOM 923 CE1 TYR A 55 10.381 -4.081 5.232 1.00 0.00 C
-ATOM 924 CE2 TYR A 55 11.228 -3.245 7.301 1.00 0.00 C
-ATOM 925 CZ TYR A 55 10.453 -3.080 6.169 1.00 0.00 C
-ATOM 926 OH TYR A 55 9.679 -1.940 5.967 1.00 0.00 O
-ATOM 927 H TYR A 55 11.861 -7.309 9.021 1.00 0.00 H
-ATOM 928 HA TYR A 55 10.990 -7.832 6.270 1.00 0.00 H
-ATOM 929 HB2 TYR A 55 13.435 -6.581 7.504 1.00 0.00 H
-ATOM 930 HB3 TYR A 55 13.311 -6.899 5.761 1.00 0.00 H
-ATOM 931 HD1 TYR A 55 11.017 -6.035 4.657 1.00 0.00 H
-ATOM 932 HD2 TYR A 55 12.582 -4.535 8.344 1.00 0.00 H
-ATOM 933 HE1 TYR A 55 9.755 -3.955 4.361 1.00 0.00 H
-ATOM 934 HE2 TYR A 55 11.257 -2.474 8.057 1.00 0.00 H
-ATOM 935 HH TYR A 55 10.230 -1.159 6.057 1.00 0.00 H
-ATOM 936 N LYS A 56 12.597 -10.077 7.751 1.00 0.00 N
-ATOM 937 CA LYS A 56 12.960 -11.465 7.552 1.00 0.00 C
-ATOM 938 C LYS A 56 11.764 -12.221 6.945 1.00 0.00 C
-ATOM 939 O LYS A 56 11.939 -13.157 6.172 1.00 0.00 O
-ATOM 940 CB LYS A 56 13.352 -12.090 8.906 1.00 0.00 C
-ATOM 941 CG LYS A 56 13.733 -13.560 8.866 1.00 0.00 C
-ATOM 942 CD LYS A 56 15.013 -13.812 8.107 1.00 0.00 C
-ATOM 943 CE LYS A 56 15.402 -15.266 8.238 1.00 0.00 C
-ATOM 944 NZ LYS A 56 16.795 -15.482 7.763 1.00 0.00 N1+
-ATOM 945 H LYS A 56 12.399 -9.741 8.683 1.00 0.00 H
-ATOM 946 HA LYS A 56 13.808 -11.522 6.869 1.00 0.00 H
-ATOM 947 HB2 LYS A 56 12.504 -11.982 9.583 1.00 0.00 H
-ATOM 948 HB3 LYS A 56 14.192 -11.528 9.314 1.00 0.00 H
-ATOM 949 HG2 LYS A 56 13.859 -13.915 9.889 1.00 0.00 H
-ATOM 950 HG3 LYS A 56 12.926 -14.121 8.394 1.00 0.00 H
-ATOM 951 HD2 LYS A 56 15.806 -13.186 8.516 1.00 0.00 H
-ATOM 952 HD3 LYS A 56 14.865 -13.569 7.055 1.00 0.00 H
-ATOM 953 HE2 LYS A 56 15.331 -15.562 9.284 1.00 0.00 H
-ATOM 954 HE3 LYS A 56 14.721 -15.876 7.644 1.00 0.00 H
-ATOM 955 HZ1 LYS A 56 17.036 -16.458 7.858 1.00 0.00 H
-ATOM 956 HZ2 LYS A 56 16.865 -15.211 6.793 1.00 0.00 H
-ATOM 957 HZ3 LYS A 56 17.430 -14.923 8.315 1.00 0.00 H
-ATOM 958 N ILE A 57 10.547 -11.789 7.303 1.00 0.00 N
-ATOM 959 CA ILE A 57 9.292 -12.453 6.913 1.00 0.00 C
-ATOM 960 C ILE A 57 8.689 -11.784 5.662 1.00 0.00 C
-ATOM 961 O ILE A 57 8.208 -12.454 4.767 1.00 0.00 O
-ATOM 962 CB ILE A 57 8.316 -12.436 8.095 1.00 0.00 C
-ATOM 963 CG1 ILE A 57 8.894 -13.324 9.197 1.00 0.00 C
-ATOM 964 CG2 ILE A 57 6.935 -12.894 7.661 1.00 0.00 C
-ATOM 965 CD1 ILE A 57 8.303 -13.024 10.532 1.00 0.00 C
-ATOM 966 H ILE A 57 10.487 -10.958 7.874 1.00 0.00 H
-ATOM 967 HA ILE A 57 9.516 -13.492 6.670 1.00 0.00 H
-ATOM 968 HB ILE A 57 8.243 -11.416 8.472 1.00 0.00 H
-ATOM 969 HG12 ILE A 57 8.691 -14.366 8.950 1.00 0.00 H
-ATOM 970 HG13 ILE A 57 9.973 -13.174 9.245 1.00 0.00 H
-ATOM 971 HD11 ILE A 57 8.745 -13.680 11.281 1.00 0.00 H
-ATOM 972 HD12 ILE A 57 8.506 -11.986 10.794 1.00 0.00 H
-ATOM 973 HD13 ILE A 57 7.226 -13.186 10.497 1.00 0.00 H
-ATOM 974 HG21 ILE A 57 6.260 -12.874 8.516 1.00 0.00 H
-ATOM 975 HG22 ILE A 57 6.995 -13.910 7.270 1.00 0.00 H
-ATOM 976 HG23 ILE A 57 6.559 -12.228 6.885 1.00 0.00 H
-ATOM 977 N ILE A 58 8.718 -10.457 5.610 1.00 0.00 N
-ATOM 978 CA ILE A 58 8.070 -9.683 4.541 1.00 0.00 C
-ATOM 979 C ILE A 58 9.127 -9.279 3.514 1.00 0.00 C
-ATOM 980 O ILE A 58 9.921 -8.370 3.750 1.00 0.00 O
-ATOM 981 CB ILE A 58 7.313 -8.483 5.146 1.00 0.00 C
-ATOM 982 CG1 ILE A 58 6.180 -8.949 6.084 1.00 0.00 C
-ATOM 983 CG2 ILE A 58 6.769 -7.595 4.021 1.00 0.00 C
-ATOM 984 CD1 ILE A 58 5.172 -9.902 5.465 1.00 0.00 C
-ATOM 985 H ILE A 58 9.208 -9.957 6.338 1.00 0.00 H
-ATOM 986 HA ILE A 58 7.344 -10.328 4.046 1.00 0.00 H
-ATOM 987 HB ILE A 58 8.020 -7.895 5.732 1.00 0.00 H
-ATOM 988 HG12 ILE A 58 5.641 -8.065 6.425 1.00 0.00 H
-ATOM 989 HG13 ILE A 58 6.628 -9.436 6.950 1.00 0.00 H
-ATOM 990 HG21 ILE A 58 6.235 -6.748 4.452 1.00 0.00 H
-ATOM 991 HG22 ILE A 58 6.088 -8.175 3.398 1.00 0.00 H
-ATOM 992 HG23 ILE A 58 7.597 -7.231 3.413 1.00 0.00 H
-ATOM 993 HD11 ILE A 58 4.211 -9.792 5.967 1.00 0.00 H
-ATOM 994 HD12 ILE A 58 5.525 -10.927 5.577 1.00 0.00 H
-ATOM 995 HD13 ILE A 58 5.057 -9.671 4.406 1.00 0.00 H
-ATOM 996 N LYS A 59 9.112 -9.966 2.381 1.00 0.00 N
-ATOM 997 CA LYS A 59 10.120 -9.746 1.315 1.00 0.00 C
-ATOM 998 C LYS A 59 9.611 -8.854 0.207 1.00 0.00 C
-ATOM 999 O LYS A 59 10.387 -8.443 -0.645 1.00 0.00 O
-ATOM 1000 CB LYS A 59 10.625 -11.075 0.747 1.00 0.00 C
-ATOM 1001 CG LYS A 59 11.192 -12.022 1.794 1.00 0.00 C
-ATOM 1002 CD LYS A 59 12.289 -11.345 2.645 1.00 0.00 C
-ATOM 1003 CE LYS A 59 13.258 -12.290 3.296 1.00 0.00 C
-ATOM 1004 NZ LYS A 59 14.264 -11.489 4.019 1.00 0.00 N1+
-ATOM 1005 H LYS A 59 8.393 -10.660 2.239 1.00 0.00 H
-ATOM 1006 HA LYS A 59 10.972 -9.243 1.772 1.00 0.00 H
-ATOM 1007 HB2 LYS A 59 11.408 -10.861 0.019 1.00 0.00 H
-ATOM 1008 HB3 LYS A 59 9.800 -11.572 0.236 1.00 0.00 H
-ATOM 1009 HG2 LYS A 59 10.385 -12.345 2.451 1.00 0.00 H
-ATOM 1010 HG3 LYS A 59 11.615 -12.893 1.294 1.00 0.00 H
-ATOM 1011 HD2 LYS A 59 12.854 -10.674 1.998 1.00 0.00 H
-ATOM 1012 HD3 LYS A 59 11.808 -10.752 3.423 1.00 0.00 H
-ATOM 1013 HE2 LYS A 59 12.729 -12.937 3.995 1.00 0.00 H
-ATOM 1014 HE3 LYS A 59 13.749 -12.896 2.534 1.00 0.00 H
-ATOM 1015 HZ1 LYS A 59 15.189 -11.821 3.788 1.00 0.00 H
-ATOM 1016 HZ2 LYS A 59 14.114 -11.578 5.014 1.00 0.00 H
-ATOM 1017 HZ3 LYS A 59 14.178 -10.519 3.751 1.00 0.00 H
-ATOM 1018 N THR A 60 8.321 -8.524 0.197 1.00 0.00 N
-ATOM 1019 CA THR A 60 7.816 -7.539 -0.773 1.00 0.00 C
-ATOM 1020 C THR A 60 7.012 -6.490 -0.007 1.00 0.00 C
-ATOM 1021 O THR A 60 5.775 -6.495 0.010 1.00 0.00 O
-ATOM 1022 CB THR A 60 7.037 -8.146 -1.970 1.00 0.00 C
-ATOM 1023 OG1 THR A 60 5.874 -8.811 -1.489 1.00 0.00 O
-ATOM 1024 CG2 THR A 60 7.887 -9.126 -2.769 1.00 0.00 C
-ATOM 1025 H THR A 60 7.687 -8.951 0.857 1.00 0.00 H
-ATOM 1026 HA THR A 60 8.686 -7.029 -1.188 1.00 0.00 H
-ATOM 1027 HB THR A 60 6.727 -7.336 -2.630 1.00 0.00 H
-ATOM 1028 HG21 THR A 60 7.301 -9.526 -3.596 1.00 0.00 H
-ATOM 1029 HG22 THR A 60 8.764 -8.611 -3.161 1.00 0.00 H
-ATOM 1030 HG23 THR A 60 8.205 -9.943 -2.121 1.00 0.00 H
-ATOM 1031 HG1 THR A 60 5.366 -9.144 -2.232 1.00 0.00 H
-ATOM 1032 N PRO A 61 7.726 -5.565 0.660 1.00 0.00 N
-ATOM 1033 CA PRO A 61 7.081 -4.537 1.478 1.00 0.00 C
-ATOM 1034 C PRO A 61 6.284 -3.583 0.603 1.00 0.00 C
-ATOM 1035 O PRO A 61 6.692 -3.281 -0.522 1.00 0.00 O
-ATOM 1036 CB PRO A 61 8.258 -3.775 2.119 1.00 0.00 C
-ATOM 1037 CG PRO A 61 9.493 -4.560 1.788 1.00 0.00 C
-ATOM 1038 CD PRO A 61 9.200 -5.445 0.638 1.00 0.00 C
-ATOM 1039 HA PRO A 61 6.447 -4.988 2.241 1.00 0.00 H
-ATOM 1040 HB2 PRO A 61 8.327 -2.769 1.705 1.00 0.00 H
-ATOM 1041 HB3 PRO A 61 8.126 -3.725 3.200 1.00 0.00 H
-ATOM 1042 HG2 PRO A 61 9.786 -5.162 2.648 1.00 0.00 H
-ATOM 1043 HG3 PRO A 61 10.301 -3.877 1.527 1.00 0.00 H
-ATOM 1044 HD2 PRO A 61 9.672 -6.419 0.766 1.00 0.00 H
-ATOM 1045 HD3 PRO A 61 9.530 -4.982 -0.292 1.00 0.00 H
-ATOM 1046 N MET A 62 5.168 -3.079 1.124 1.00 0.00 N
-ATOM 1047 CA MET A 62 4.406 -2.047 0.396 1.00 0.00 C
-ATOM 1048 C MET A 62 3.577 -1.293 1.406 1.00 0.00 C
-ATOM 1049 O MET A 62 3.166 -1.861 2.420 1.00 0.00 O
-ATOM 1050 CB MET A 62 3.530 -2.662 -0.703 1.00 0.00 C
-ATOM 1051 CG MET A 62 2.852 -1.634 -1.615 1.00 0.00 C
-ATOM 1052 SD MET A 62 3.987 -0.401 -2.312 1.00 0.00 S
-ATOM 1053 CE MET A 62 5.215 -1.445 -3.142 1.00 0.00 C
-ATOM 1054 H MET A 62 4.841 -3.405 2.022 1.00 0.00 H
-ATOM 1055 HA MET A 62 5.110 -1.354 -0.065 1.00 0.00 H
-ATOM 1056 HB2 MET A 62 2.754 -3.260 -0.226 1.00 0.00 H
-ATOM 1057 HB3 MET A 62 4.149 -3.318 -1.316 1.00 0.00 H
-ATOM 1058 HG2 MET A 62 2.378 -2.167 -2.439 1.00 0.00 H
-ATOM 1059 HG3 MET A 62 2.081 -1.116 -1.045 1.00 0.00 H
-ATOM 1060 HE1 MET A 62 5.693 -0.879 -3.942 1.00 0.00 H
-ATOM 1061 HE2 MET A 62 4.722 -2.322 -3.562 1.00 0.00 H
-ATOM 1062 HE3 MET A 62 5.969 -1.762 -2.421 1.00 0.00 H
-ATOM 1063 N ASP A 63 3.348 -0.012 1.129 1.00 0.00 N
-ATOM 1064 CA ASP A 63 2.642 0.849 2.063 1.00 0.00 C
-ATOM 1065 C ASP A 63 1.996 1.958 1.235 1.00 0.00 C
-ATOM 1066 O ASP A 63 2.343 2.156 0.046 1.00 0.00 O
-ATOM 1067 CB ASP A 63 3.619 1.468 3.074 1.00 0.00 C
-ATOM 1068 CG ASP A 63 4.622 2.363 2.377 1.00 0.00 C
-ATOM 1069 OD1 ASP A 63 5.618 1.844 1.813 1.00 0.00 O
-ATOM 1070 OD2 ASP A 63 4.350 3.579 2.329 1.00 0.00 O
-ATOM 1071 H ASP A 63 3.671 0.370 0.252 1.00 0.00 H
-ATOM 1072 HA ASP A 63 1.874 0.280 2.587 1.00 0.00 H
-ATOM 1073 HB2 ASP A 63 3.057 2.058 3.798 1.00 0.00 H
-ATOM 1074 HB3 ASP A 63 4.150 0.671 3.595 1.00 0.00 H
-ATOM 1075 N MET A 64 1.040 2.676 1.827 1.00 0.00 N
-ATOM 1076 CA MET A 64 0.351 3.729 1.071 1.00 0.00 C
-ATOM 1077 C MET A 64 1.168 4.980 0.828 1.00 0.00 C
-ATOM 1078 O MET A 64 0.851 5.723 -0.096 1.00 0.00 O
-ATOM 1079 CB MET A 64 -0.960 4.138 1.736 1.00 0.00 C
-ATOM 1080 CG MET A 64 -1.989 3.027 1.893 1.00 0.00 C
-ATOM 1081 SD MET A 64 -3.668 3.587 2.164 1.00 0.00 S
-ATOM 1082 CE MET A 64 -3.474 4.278 3.803 1.00 0.00 C
-ATOM 1083 H MET A 64 0.792 2.496 2.789 1.00 0.00 H
-ATOM 1084 HA MET A 64 0.101 3.313 0.095 1.00 0.00 H
-ATOM 1085 HB2 MET A 64 -1.409 4.929 1.135 1.00 0.00 H
-ATOM 1086 HB3 MET A 64 -0.735 4.541 2.723 1.00 0.00 H
-ATOM 1087 HG2 MET A 64 -1.976 2.423 0.986 1.00 0.00 H
-ATOM 1088 HG3 MET A 64 -1.694 2.398 2.733 1.00 0.00 H
-ATOM 1089 HE1 MET A 64 -4.428 4.681 4.143 1.00 0.00 H
-ATOM 1090 HE2 MET A 64 -2.732 5.076 3.775 1.00 0.00 H
-ATOM 1091 HE3 MET A 64 -3.143 3.498 4.489 1.00 0.00 H
-ATOM 1092 N GLY A 65 2.174 5.274 1.657 1.00 0.00 N
-ATOM 1093 CA GLY A 65 3.113 6.365 1.349 1.00 0.00 C
-ATOM 1094 C GLY A 65 3.774 6.119 -0.013 1.00 0.00 C
-ATOM 1095 O GLY A 65 3.814 7.002 -0.877 1.00 0.00 O
-ATOM 1096 H GLY A 65 2.292 4.740 2.506 1.00 0.00 H
-ATOM 1097 HA2 GLY A 65 2.571 7.311 1.322 1.00 0.00 H
-ATOM 1098 HA3 GLY A 65 3.881 6.410 2.121 1.00 0.00 H
-ATOM 1099 N THR A 66 4.274 4.898 -0.186 1.00 0.00 N
-ATOM 1100 CA THR A 66 4.876 4.480 -1.454 1.00 0.00 C
-ATOM 1101 C THR A 66 3.871 4.549 -2.593 1.00 0.00 C
-ATOM 1102 O THR A 66 4.169 5.096 -3.662 1.00 0.00 O
-ATOM 1103 CB THR A 66 5.440 3.073 -1.317 1.00 0.00 C
-ATOM 1104 OG1 THR A 66 6.464 3.084 -0.310 1.00 0.00 O
-ATOM 1105 CG2 THR A 66 6.006 2.553 -2.651 1.00 0.00 C
-ATOM 1106 H THR A 66 4.237 4.240 0.580 1.00 0.00 H
-ATOM 1107 HA THR A 66 5.699 5.158 -1.682 1.00 0.00 H
-ATOM 1108 HB THR A 66 4.640 2.406 -0.994 1.00 0.00 H
-ATOM 1109 HG1 THR A 66 6.704 2.181 -0.088 1.00 0.00 H
-ATOM 1110 HG21 THR A 66 6.399 1.546 -2.512 1.00 0.00 H
-ATOM 1111 HG22 THR A 66 6.807 3.212 -2.987 1.00 0.00 H
-ATOM 1112 HG23 THR A 66 5.213 2.533 -3.399 1.00 0.00 H
-ATOM 1113 N ILE A 67 2.654 4.027 -2.356 1.00 0.00 N
-ATOM 1114 CA ILE A 67 1.622 4.042 -3.407 1.00 0.00 C
-ATOM 1115 C ILE A 67 1.255 5.467 -3.786 1.00 0.00 C
-ATOM 1116 O ILE A 67 1.134 5.797 -4.964 1.00 0.00 O
-ATOM 1117 CB ILE A 67 0.370 3.235 -3.003 1.00 0.00 C
-ATOM 1118 CG1 ILE A 67 0.723 1.743 -2.853 1.00 0.00 C
-ATOM 1119 CG2 ILE A 67 -0.780 3.485 -3.985 1.00 0.00 C
-ATOM 1120 CD1 ILE A 67 -0.329 0.921 -2.131 1.00 0.00 C
-ATOM 1121 H ILE A 67 2.447 3.623 -1.454 1.00 0.00 H
-ATOM 1122 HA ILE A 67 2.047 3.567 -4.291 1.00 0.00 H
-ATOM 1123 HB ILE A 67 0.050 3.595 -2.025 1.00 0.00 H
-ATOM 1124 HG12 ILE A 67 0.860 1.323 -3.849 1.00 0.00 H
-ATOM 1125 HG13 ILE A 67 1.664 1.661 -2.308 1.00 0.00 H
-ATOM 1126 HG21 ILE A 67 -1.651 2.906 -3.680 1.00 0.00 H
-ATOM 1127 HG22 ILE A 67 -0.475 3.182 -4.986 1.00 0.00 H
-ATOM 1128 HG23 ILE A 67 -1.032 4.546 -3.988 1.00 0.00 H
-ATOM 1129 HD11 ILE A 67 -0.001 -0.117 -2.069 1.00 0.00 H
-ATOM 1130 HD12 ILE A 67 -0.472 1.317 -1.126 1.00 0.00 H
-ATOM 1131 HD13 ILE A 67 -1.270 0.972 -2.679 1.00 0.00 H
-ATOM 1132 N LYS A 68 1.108 6.323 -2.783 1.00 0.00 N
-ATOM 1133 CA LYS A 68 0.769 7.723 -3.027 1.00 0.00 C
-ATOM 1134 C LYS A 68 1.832 8.390 -3.902 1.00 0.00 C
-ATOM 1135 O LYS A 68 1.505 9.081 -4.867 1.00 0.00 O
-ATOM 1136 CB LYS A 68 0.623 8.466 -1.692 1.00 0.00 C
-ATOM 1137 CG LYS A 68 0.178 9.914 -1.822 1.00 0.00 C
-ATOM 1138 CD LYS A 68 -0.060 10.450 -0.414 1.00 0.00 C
-ATOM 1139 CE LYS A 68 -0.678 11.835 -0.404 1.00 0.00 C
-ATOM 1140 NZ LYS A 68 0.349 12.835 -0.778 1.00 0.00 N1+
-ATOM 1141 H LYS A 68 1.233 6.001 -1.834 1.00 0.00 H
-ATOM 1142 HA LYS A 68 -0.186 7.762 -3.551 1.00 0.00 H
-ATOM 1143 HB2 LYS A 68 -0.113 7.937 -1.087 1.00 0.00 H
-ATOM 1144 HB3 LYS A 68 1.582 8.442 -1.174 1.00 0.00 H
-ATOM 1145 HG2 LYS A 68 0.954 10.498 -2.316 1.00 0.00 H
-ATOM 1146 HG3 LYS A 68 -0.746 9.966 -2.398 1.00 0.00 H
-ATOM 1147 HD2 LYS A 68 0.896 10.493 0.108 1.00 0.00 H
-ATOM 1148 HD3 LYS A 68 -0.721 9.765 0.117 1.00 0.00 H
-ATOM 1149 HE2 LYS A 68 -1.499 11.872 -1.120 1.00 0.00 H
-ATOM 1150 HE3 LYS A 68 -1.056 12.057 0.594 1.00 0.00 H
-ATOM 1151 HZ1 LYS A 68 0.807 13.176 0.055 1.00 0.00 H
-ATOM 1152 HZ2 LYS A 68 -0.092 13.606 -1.259 1.00 0.00 H
-ATOM 1153 HZ3 LYS A 68 1.032 12.405 -1.386 1.00 0.00 H
-ATOM 1154 N LYS A 69 3.097 8.189 -3.554 1.00 0.00 N
-ATOM 1155 CA LYS A 69 4.209 8.731 -4.353 1.00 0.00 C
-ATOM 1156 C LYS A 69 4.213 8.160 -5.780 1.00 0.00 C
-ATOM 1157 O LYS A 69 4.410 8.901 -6.740 1.00 0.00 O
-ATOM 1158 CB LYS A 69 5.558 8.440 -3.701 1.00 0.00 C
-ATOM 1159 CG LYS A 69 5.878 9.302 -2.499 1.00 0.00 C
-ATOM 1160 CD LYS A 69 7.237 8.977 -1.899 1.00 0.00 C
-ATOM 1161 CE LYS A 69 7.366 9.532 -0.489 1.00 0.00 C
-ATOM 1162 NZ LYS A 69 8.653 9.130 0.135 1.00 0.00 N1+
-ATOM 1163 H LYS A 69 3.301 7.653 -2.723 1.00 0.00 H
-ATOM 1164 HA LYS A 69 4.087 9.812 -4.418 1.00 0.00 H
-ATOM 1165 HB2 LYS A 69 5.563 7.398 -3.382 1.00 0.00 H
-ATOM 1166 HB3 LYS A 69 6.341 8.579 -4.446 1.00 0.00 H
-ATOM 1167 HG2 LYS A 69 5.113 9.142 -1.740 1.00 0.00 H
-ATOM 1168 HG3 LYS A 69 5.865 10.350 -2.800 1.00 0.00 H
-ATOM 1169 HD2 LYS A 69 7.361 7.895 -1.867 1.00 0.00 H
-ATOM 1170 HD3 LYS A 69 8.017 9.408 -2.526 1.00 0.00 H
-ATOM 1171 HE2 LYS A 69 7.316 10.620 -0.530 1.00 0.00 H
-ATOM 1172 HE3 LYS A 69 6.542 9.159 0.119 1.00 0.00 H
-ATOM 1173 HZ1 LYS A 69 8.709 9.513 1.068 1.00 0.00 H
-ATOM 1174 HZ2 LYS A 69 9.420 9.482 -0.420 1.00 0.00 H
-ATOM 1175 HZ3 LYS A 69 8.705 8.122 0.181 1.00 0.00 H
-ATOM 1176 N ARG A 70 3.985 6.858 -5.918 1.00 0.00 N
-ATOM 1177 CA ARG A 70 3.921 6.216 -7.232 1.00 0.00 C
-ATOM 1178 C ARG A 70 2.803 6.840 -8.069 1.00 0.00 C
-ATOM 1179 O ARG A 70 2.998 7.150 -9.246 1.00 0.00 O
-ATOM 1180 CB ARG A 70 3.732 4.720 -7.091 1.00 0.00 C
-ATOM 1181 CG ARG A 70 5.006 3.997 -6.703 1.00 0.00 C
-ATOM 1182 CD ARG A 70 4.791 2.513 -6.520 1.00 0.00 C
-ATOM 1183 NE ARG A 70 6.089 1.862 -6.266 1.00 0.00 N
-ATOM 1184 CZ ARG A 70 6.337 0.552 -6.319 1.00 0.00 C
-ATOM 1185 NH1 ARG A 70 5.380 -0.345 -6.590 1.00 0.00 N
-ATOM 1186 NH2 ARG A 70 7.594 0.151 -6.144 1.00 0.00 N
-ATOM 1187 H ARG A 70 3.852 6.294 -5.091 1.00 0.00 H
-ATOM 1188 HA ARG A 70 4.867 6.393 -7.743 1.00 0.00 H
-ATOM 1189 HB2 ARG A 70 3.384 4.322 -8.044 1.00 0.00 H
-ATOM 1190 HB3 ARG A 70 2.974 4.530 -6.331 1.00 0.00 H
-ATOM 1191 HG2 ARG A 70 5.375 4.415 -5.767 1.00 0.00 H
-ATOM 1192 HG3 ARG A 70 5.754 4.154 -7.481 1.00 0.00 H
-ATOM 1193 HD2 ARG A 70 4.126 2.343 -5.673 1.00 0.00 H
-ATOM 1194 HD3 ARG A 70 4.345 2.096 -7.423 1.00 0.00 H
-ATOM 1195 HE ARG A 70 6.864 2.465 -6.029 1.00 0.00 H
-ATOM 1196 HH11 ARG A 70 4.430 -0.039 -6.743 1.00 0.00 H
-ATOM 1197 HH12 ARG A 70 5.609 -1.327 -6.642 1.00 0.00 H
-ATOM 1198 HH21 ARG A 70 8.319 0.829 -5.959 1.00 0.00 H
-ATOM 1199 HH22 ARG A 70 7.823 -0.831 -6.197 1.00 0.00 H
-ATOM 1200 N LEU A 71 1.624 7.043 -7.475 1.00 0.00 N
-ATOM 1201 CA LEU A 71 0.523 7.678 -8.201 1.00 0.00 C
-ATOM 1202 C LEU A 71 0.812 9.127 -8.583 1.00 0.00 C
-ATOM 1203 O LEU A 71 0.617 9.541 -9.732 1.00 0.00 O
-ATOM 1204 CB LEU A 71 -0.784 7.580 -7.420 1.00 0.00 C
-ATOM 1205 CG LEU A 71 -1.373 6.170 -7.370 1.00 0.00 C
-ATOM 1206 CD1 LEU A 71 -2.436 6.034 -6.283 1.00 0.00 C
-ATOM 1207 CD2 LEU A 71 -1.932 5.785 -8.737 1.00 0.00 C
-ATOM 1208 H LEU A 71 1.491 6.756 -6.516 1.00 0.00 H
-ATOM 1209 HA LEU A 71 0.386 7.122 -9.128 1.00 0.00 H
-ATOM 1210 HB2 LEU A 71 -0.598 7.910 -6.398 1.00 0.00 H
-ATOM 1211 HB3 LEU A 71 -1.515 8.248 -7.876 1.00 0.00 H
-ATOM 1212 HG LEU A 71 -0.564 5.479 -7.134 1.00 0.00 H
-ATOM 1213 HD21 LEU A 71 -2.349 4.779 -8.689 1.00 0.00 H
-ATOM 1214 HD22 LEU A 71 -1.132 5.812 -9.477 1.00 0.00 H
-ATOM 1215 HD23 LEU A 71 -2.714 6.489 -9.021 1.00 0.00 H
-ATOM 1216 HD11 LEU A 71 -2.010 6.315 -5.320 1.00 0.00 H
-ATOM 1217 HD12 LEU A 71 -3.276 6.689 -6.513 1.00 0.00 H
-ATOM 1218 HD13 LEU A 71 -2.782 5.001 -6.240 1.00 0.00 H
-ATOM 1219 N GLU A 72 1.303 9.900 -7.630 1.00 0.00 N
-ATOM 1220 CA GLU A 72 1.568 11.315 -7.849 1.00 0.00 C
-ATOM 1221 C GLU A 72 2.717 11.528 -8.818 1.00 0.00 C
-ATOM 1222 O GLU A 72 2.751 12.520 -9.534 1.00 0.00 O
-ATOM 1223 CB GLU A 72 1.883 12.000 -6.519 1.00 0.00 C
-ATOM 1224 CG GLU A 72 0.687 12.114 -5.601 1.00 0.00 C
-ATOM 1225 CD GLU A 72 1.055 12.594 -4.210 1.00 0.00 C
-ATOM 1226 OE1 GLU A 72 2.256 12.600 -3.848 1.00 0.00 O
-ATOM 1227 OE2 GLU A 72 0.128 12.911 -3.463 1.00 0.00 O
-ATOM 1228 H GLU A 72 1.500 9.498 -6.725 1.00 0.00 H
-ATOM 1229 HA GLU A 72 0.673 11.773 -8.269 1.00 0.00 H
-ATOM 1230 HB2 GLU A 72 2.655 11.424 -6.009 1.00 0.00 H
-ATOM 1231 HB3 GLU A 72 2.267 13.000 -6.721 1.00 0.00 H
-ATOM 1232 HG2 GLU A 72 0.218 11.134 -5.518 1.00 0.00 H
-ATOM 1233 HG3 GLU A 72 -0.028 12.812 -6.037 1.00 0.00 H
-ATOM 1234 N ASN A 73 3.647 10.587 -8.859 1.00 0.00 N
-ATOM 1235 CA ASN A 73 4.783 10.721 -9.749 1.00 0.00 C
-ATOM 1236 C ASN A 73 4.653 9.863 -10.989 1.00 0.00 C
-ATOM 1237 O ASN A 73 5.644 9.628 -11.682 1.00 0.00 O
-ATOM 1238 CB ASN A 73 6.085 10.510 -8.982 1.00 0.00 C
-ATOM 1239 CG ASN A 73 6.301 11.604 -7.939 1.00 0.00 C
-ATOM 1240 OD1 ASN A 73 6.454 12.777 -8.297 1.00 0.00 O
-ATOM 1241 ND2 ASN A 73 6.266 11.239 -6.652 1.00 0.00 N
-ATOM 1242 H ASN A 73 3.565 9.772 -8.268 1.00 0.00 H
-ATOM 1243 HA ASN A 73 4.789 11.757 -10.089 1.00 0.00 H
-ATOM 1244 HB2 ASN A 73 6.917 10.522 -9.686 1.00 0.00 H
-ATOM 1245 HB3 ASN A 73 6.053 9.541 -8.483 1.00 0.00 H
-ATOM 1246 HD21 ASN A 73 6.120 10.271 -6.405 1.00 0.00 H
-ATOM 1247 HD22 ASN A 73 6.385 11.932 -5.927 1.00 0.00 H
-ATOM 1248 N ASN A 74 3.419 9.438 -11.295 1.00 0.00 N
-ATOM 1249 CA ASN A 74 3.077 8.674 -12.504 1.00 0.00 C
-ATOM 1250 C ASN A 74 4.077 7.553 -12.747 1.00 0.00 C
-ATOM 1251 O ASN A 74 4.739 7.494 -13.783 1.00 0.00 O
-ATOM 1252 CB ASN A 74 2.953 9.597 -13.731 1.00 0.00 C
-ATOM 1253 CG ASN A 74 1.931 10.706 -13.512 1.00 0.00 C
-ATOM 1254 OD1 ASN A 74 0.741 10.454 -13.283 1.00 0.00 O
-ATOM 1255 ND2 ASN A 74 2.404 11.948 -13.547 1.00 0.00 N
-ATOM 1256 H ASN A 74 2.673 9.658 -10.651 1.00 0.00 H
-ATOM 1257 HA ASN A 74 2.102 8.215 -12.338 1.00 0.00 H
-ATOM 1258 HB2 ASN A 74 2.646 9.001 -14.590 1.00 0.00 H
-ATOM 1259 HB3 ASN A 74 3.925 10.045 -13.938 1.00 0.00 H
-ATOM 1260 HD21 ASN A 74 3.385 12.110 -13.724 1.00 0.00 H
-ATOM 1261 HD22 ASN A 74 1.782 12.730 -13.396 1.00 0.00 H
-ATOM 1262 N TYR A 75 4.200 6.663 -11.768 1.00 0.00 N
-ATOM 1263 CA TYR A 75 5.145 5.540 -11.822 1.00 0.00 C
-ATOM 1264 C TYR A 75 4.562 4.352 -12.601 1.00 0.00 C
-ATOM 1265 O TYR A 75 5.309 3.534 -13.160 1.00 0.00 O
-ATOM 1266 CB TYR A 75 5.449 5.090 -10.393 1.00 0.00 C
-ATOM 1267 CG TYR A 75 6.358 3.879 -10.256 1.00 0.00 C
-ATOM 1268 CD1 TYR A 75 5.834 2.608 -10.006 1.00 0.00 C
-ATOM 1269 CD2 TYR A 75 7.745 4.016 -10.339 1.00 0.00 C
-ATOM 1270 CE1 TYR A 75 6.647 1.519 -9.846 1.00 0.00 C
-ATOM 1271 CE2 TYR A 75 8.563 2.916 -10.170 1.00 0.00 C
-ATOM 1272 CZ TYR A 75 8.007 1.669 -9.935 1.00 0.00 C
-ATOM 1273 OH TYR A 75 8.830 0.596 -9.769 1.00 0.00 O
-ATOM 1274 H TYR A 75 3.617 6.763 -10.949 1.00 0.00 H
-ATOM 1275 HA TYR A 75 6.068 5.868 -12.301 1.00 0.00 H
-ATOM 1276 HB2 TYR A 75 4.502 4.852 -9.909 1.00 0.00 H
-ATOM 1277 HB3 TYR A 75 5.906 5.924 -9.861 1.00 0.00 H
-ATOM 1278 HD1 TYR A 75 4.763 2.482 -9.938 1.00 0.00 H
-ATOM 1279 HD2 TYR A 75 8.180 4.985 -10.536 1.00 0.00 H
-ATOM 1280 HE1 TYR A 75 6.220 0.546 -9.651 1.00 0.00 H
-ATOM 1281 HE2 TYR A 75 9.636 3.028 -10.221 1.00 0.00 H
-ATOM 1282 HH TYR A 75 9.327 0.446 -10.577 1.00 0.00 H
-ATOM 1283 N TYR A 76 3.240 4.246 -12.615 1.00 0.00 N
-ATOM 1284 CA TYR A 76 2.582 3.058 -13.167 1.00 0.00 C
-ATOM 1285 C TYR A 76 2.316 3.151 -14.672 1.00 0.00 C
-ATOM 1286 O TYR A 76 2.149 4.231 -15.228 1.00 0.00 O
-ATOM 1287 CB TYR A 76 1.263 2.829 -12.459 1.00 0.00 C
-ATOM 1288 CG TYR A 76 1.360 2.592 -10.974 1.00 0.00 C
-ATOM 1289 CD1 TYR A 76 1.917 1.407 -10.466 1.00 0.00 C
-ATOM 1290 CD2 TYR A 76 0.848 3.512 -10.077 1.00 0.00 C
-ATOM 1291 CE1 TYR A 76 1.958 1.171 -9.109 1.00 0.00 C
-ATOM 1292 CE2 TYR A 76 0.885 3.285 -8.719 1.00 0.00 C
-ATOM 1293 CZ TYR A 76 1.418 2.117 -8.233 1.00 0.00 C
-ATOM 1294 OH TYR A 76 1.410 1.927 -6.873 1.00 0.00 O
-ATOM 1295 H TYR A 76 2.678 4.996 -12.239 1.00 0.00 H
-ATOM 1296 HA TYR A 76 3.223 2.195 -12.985 1.00 0.00 H
-ATOM 1297 HB2 TYR A 76 0.638 3.708 -12.619 1.00 0.00 H
-ATOM 1298 HB3 TYR A 76 0.772 1.969 -12.914 1.00 0.00 H
-ATOM 1299 HD1 TYR A 76 2.318 0.671 -11.148 1.00 0.00 H
-ATOM 1300 HD2 TYR A 76 0.410 4.427 -10.449 1.00 0.00 H
-ATOM 1301 HE1 TYR A 76 2.403 0.264 -8.726 1.00 0.00 H
-ATOM 1302 HE2 TYR A 76 0.495 4.026 -8.037 1.00 0.00 H
-ATOM 1303 HH TYR A 76 1.875 2.650 -6.446 1.00 0.00 H
-ATOM 1304 N TRP A 77 2.296 1.982 -15.317 1.00 0.00 N
-ATOM 1305 CA TRP A 77 1.713 1.805 -16.635 1.00 0.00 C
-ATOM 1306 C TRP A 77 0.207 1.528 -16.585 1.00 0.00 C
-ATOM 1307 O TRP A 77 -0.555 2.083 -17.424 1.00 0.00 O
-ATOM 1308 CB TRP A 77 2.389 0.668 -17.391 1.00 0.00 C
-ATOM 1309 CG TRP A 77 1.981 0.537 -18.834 1.00 0.00 C
-ATOM 1310 CD1 TRP A 77 1.082 -0.357 -19.358 1.00 0.00 C
-ATOM 1311 CD2 TRP A 77 2.437 1.333 -19.929 1.00 0.00 C
-ATOM 1312 NE1 TRP A 77 0.970 -0.178 -20.721 1.00 0.00 N1+
-ATOM 1313 CE2 TRP A 77 1.793 0.852 -21.103 1.00 0.00 C
-ATOM 1314 CE3 TRP A 77 3.349 2.409 -20.052 1.00 0.00 C
-ATOM 1315 CZ2 TRP A 77 2.008 1.420 -22.359 1.00 0.00 C
-ATOM 1316 CZ3 TRP A 77 3.577 2.952 -21.304 1.00 0.00 C
-ATOM 1317 CH2 TRP A 77 2.932 2.453 -22.454 1.00 0.00 C
-ATOM 1318 H TRP A 77 2.708 1.179 -14.864 1.00 0.00 H
-ATOM 1319 HA TRP A 77 1.868 2.725 -17.199 1.00 0.00 H
-ATOM 1320 HB2 TRP A 77 3.466 0.832 -17.357 1.00 0.00 H
-ATOM 1321 HB3 TRP A 77 2.165 -0.269 -16.881 1.00 0.00 H
-ATOM 1322 HD1 TRP A 77 0.540 -1.095 -18.785 1.00 0.00 H
-ATOM 1323 HE3 TRP A 77 3.858 2.799 -19.183 1.00 0.00 H
-ATOM 1324 HZ2 TRP A 77 1.474 1.068 -23.229 1.00 0.00 H
-ATOM 1325 HZ3 TRP A 77 4.266 3.778 -21.403 1.00 0.00 H
-ATOM 1326 HH2 TRP A 77 3.159 2.879 -23.420 1.00 0.00 H
-ATOM 1327 HE1 TRP A 77 0.379 -0.717 -21.337 1.00 0.00 H
-ATOM 1328 N ASN A 78 -0.258 0.684 -15.652 1.00 0.00 N
-ATOM 1329 CA ASN A 78 -1.654 0.305 -15.636 1.00 0.00 C
-ATOM 1330 C ASN A 78 -2.205 0.218 -14.227 1.00 0.00 C
-ATOM 1331 O ASN A 78 -1.451 0.207 -13.249 1.00 0.00 O
-ATOM 1332 CB ASN A 78 -1.912 -0.974 -16.458 1.00 0.00 C
-ATOM 1333 CG ASN A 78 -1.251 -2.206 -15.891 1.00 0.00 C
-ATOM 1334 OD1 ASN A 78 -1.183 -2.373 -14.671 1.00 0.00 O
-ATOM 1335 ND2 ASN A 78 -0.856 -3.125 -16.746 1.00 0.00 N
-ATOM 1336 H ASN A 78 0.371 0.310 -14.956 1.00 0.00 H
-ATOM 1337 HA ASN A 78 -2.199 1.108 -16.133 1.00 0.00 H
-ATOM 1338 HB2 ASN A 78 -1.534 -0.815 -17.468 1.00 0.00 H
-ATOM 1339 HB3 ASN A 78 -2.987 -1.146 -16.510 1.00 0.00 H
-ATOM 1340 HD21 ASN A 78 -0.963 -2.971 -17.738 1.00 0.00 H
-ATOM 1341 HD22 ASN A 78 -0.445 -3.984 -16.410 1.00 0.00 H
-ATOM 1342 N ALA A 79 -3.527 0.162 -14.130 1.00 0.00 N
-ATOM 1343 CA ALA A 79 -4.215 0.072 -12.865 1.00 0.00 C
-ATOM 1344 C ALA A 79 -3.880 -1.204 -12.120 1.00 0.00 C
-ATOM 1345 O ALA A 79 -3.797 -1.195 -10.884 1.00 0.00 O
-ATOM 1346 CB ALA A 79 -5.696 0.158 -13.114 1.00 0.00 C
-ATOM 1347 H ALA A 79 -4.075 0.183 -14.978 1.00 0.00 H
-ATOM 1348 HA ALA A 79 -3.918 0.920 -12.249 1.00 0.00 H
-ATOM 1349 HB1 ALA A 79 -6.229 0.091 -12.165 1.00 0.00 H
-ATOM 1350 HB2 ALA A 79 -5.929 1.108 -13.595 1.00 0.00 H
-ATOM 1351 HB3 ALA A 79 -6.004 -0.662 -13.762 1.00 0.00 H
-ATOM 1352 N GLN A 80 -3.684 -2.304 -12.828 1.00 0.00 N
-ATOM 1353 CA GLN A 80 -3.411 -3.580 -12.168 1.00 0.00 C
-ATOM 1354 C GLN A 80 -2.143 -3.517 -11.323 1.00 0.00 C
-ATOM 1355 O GLN A 80 -2.094 -4.105 -10.241 1.00 0.00 O
-ATOM 1356 CB GLN A 80 -3.320 -4.700 -13.196 1.00 0.00 C
-ATOM 1357 CG GLN A 80 -2.947 -6.076 -12.654 1.00 0.00 C
-ATOM 1358 CD GLN A 80 -3.041 -7.162 -13.711 1.00 0.00 C
-ATOM 1359 OE1 GLN A 80 -2.523 -7.019 -14.819 1.00 0.00 O
-ATOM 1360 NE2 GLN A 80 -3.708 -8.257 -13.366 1.00 0.00 N
-ATOM 1361 H GLN A 80 -3.723 -2.262 -13.836 1.00 0.00 H
-ATOM 1362 HA GLN A 80 -4.247 -3.800 -11.504 1.00 0.00 H
-ATOM 1363 HB2 GLN A 80 -2.568 -4.417 -13.932 1.00 0.00 H
-ATOM 1364 HB3 GLN A 80 -4.282 -4.780 -13.702 1.00 0.00 H
-ATOM 1365 HG2 GLN A 80 -1.923 -6.039 -12.281 1.00 0.00 H
-ATOM 1366 HG3 GLN A 80 -3.615 -6.325 -11.830 1.00 0.00 H
-ATOM 1367 HE21 GLN A 80 -4.117 -8.330 -12.445 1.00 0.00 H
-ATOM 1368 HE22 GLN A 80 -3.807 -9.017 -14.024 1.00 0.00 H
-ATOM 1369 N GLU A 81 -1.113 -2.811 -11.785 1.00 0.00 N
-ATOM 1370 CA GLU A 81 0.107 -2.672 -10.965 1.00 0.00 C
-ATOM 1371 C GLU A 81 -0.181 -2.012 -9.628 1.00 0.00 C
-ATOM 1372 O GLU A 81 0.353 -2.402 -8.594 1.00 0.00 O
-ATOM 1373 CB GLU A 81 1.118 -1.781 -11.661 1.00 0.00 C
-ATOM 1374 CG GLU A 81 1.854 -2.358 -12.839 1.00 0.00 C
-ATOM 1375 CD GLU A 81 2.743 -1.270 -13.413 1.00 0.00 C
-ATOM 1376 OE1 GLU A 81 3.925 -1.184 -12.999 1.00 0.00 O
-ATOM 1377 OE2 GLU A 81 2.222 -0.473 -14.195 1.00 0.00 O
-ATOM 1378 H GLU A 81 -1.166 -2.372 -12.693 1.00 0.00 H
-ATOM 1379 HA GLU A 81 0.545 -3.656 -10.797 1.00 0.00 H
-ATOM 1380 HB2 GLU A 81 1.863 -1.491 -10.920 1.00 0.00 H
-ATOM 1381 HB3 GLU A 81 0.603 -0.880 -11.993 1.00 0.00 H
-ATOM 1382 HG2 GLU A 81 2.463 -3.202 -12.517 1.00 0.00 H
-ATOM 1383 HG3 GLU A 81 1.140 -2.686 -13.594 1.00 0.00 H
-ATOM 1384 N CYS A 82 -1.039 -0.996 -9.643 1.00 0.00 N
-ATOM 1385 CA CYS A 82 -1.321 -0.241 -8.423 1.00 0.00 C
-ATOM 1386 C CYS A 82 -2.234 -1.059 -7.491 1.00 0.00 C
-ATOM 1387 O CYS A 82 -2.008 -1.144 -6.280 1.00 0.00 O
-ATOM 1388 CB CYS A 82 -1.981 1.087 -8.797 1.00 0.00 C
-ATOM 1389 SG CYS A 82 -2.446 2.066 -7.360 1.00 0.00 S
-ATOM 1390 H CYS A 82 -1.500 -0.744 -10.505 1.00 0.00 H
-ATOM 1391 HA CYS A 82 -0.382 -0.037 -7.908 1.00 0.00 H
-ATOM 1392 HB2 CYS A 82 -2.878 0.878 -9.380 1.00 0.00 H
-ATOM 1393 HB3 CYS A 82 -1.289 1.665 -9.409 1.00 0.00 H
-ATOM 1394 HG CYS A 82 -1.386 2.215 -6.560 1.00 0.00 H
-ATOM 1395 N ILE A 83 -3.258 -1.689 -8.063 1.00 0.00 N
-ATOM 1396 CA ILE A 83 -4.133 -2.605 -7.324 1.00 0.00 C
-ATOM 1397 C ILE A 83 -3.297 -3.689 -6.632 1.00 0.00 C
-ATOM 1398 O ILE A 83 -3.514 -3.998 -5.463 1.00 0.00 O
-ATOM 1399 CB ILE A 83 -5.211 -3.215 -8.258 1.00 0.00 C
-ATOM 1400 CG1 ILE A 83 -6.260 -2.140 -8.607 1.00 0.00 C
-ATOM 1401 CG2 ILE A 83 -5.862 -4.455 -7.642 1.00 0.00 C
-ATOM 1402 CD1 ILE A 83 -7.121 -2.443 -9.818 1.00 0.00 C
-ATOM 1403 H ILE A 83 -3.439 -1.530 -9.044 1.00 0.00 H
-ATOM 1404 HA ILE A 83 -4.644 -2.031 -6.551 1.00 0.00 H
-ATOM 1405 HB ILE A 83 -4.721 -3.518 -9.183 1.00 0.00 H
-ATOM 1406 HG12 ILE A 83 -6.919 -2.021 -7.747 1.00 0.00 H
-ATOM 1407 HG13 ILE A 83 -5.743 -1.196 -8.779 1.00 0.00 H
-ATOM 1408 HD11 ILE A 83 -7.825 -1.626 -9.978 1.00 0.00 H
-ATOM 1409 HD12 ILE A 83 -7.671 -3.369 -9.650 1.00 0.00 H
-ATOM 1410 HD13 ILE A 83 -6.486 -2.552 -10.697 1.00 0.00 H
-ATOM 1411 HG21 ILE A 83 -5.093 -5.192 -7.409 1.00 0.00 H
-ATOM 1412 HG22 ILE A 83 -6.571 -4.883 -8.351 1.00 0.00 H
-ATOM 1413 HG23 ILE A 83 -6.386 -4.174 -6.728 1.00 0.00 H
-ATOM 1414 N GLN A 84 -2.309 -4.233 -7.355 1.00 0.00 N
-ATOM 1415 CA GLN A 84 -1.427 -5.238 -6.783 1.00 0.00 C
-ATOM 1416 C GLN A 84 -0.665 -4.676 -5.580 1.00 0.00 C
-ATOM 1417 O GLN A 84 -0.501 -5.374 -4.565 1.00 0.00 O
-ATOM 1418 CB GLN A 84 -0.449 -5.748 -7.838 1.00 0.00 C
-ATOM 1419 CG GLN A 84 0.488 -6.852 -7.383 1.00 0.00 C
-ATOM 1420 CD GLN A 84 1.668 -7.003 -8.321 1.00 0.00 C
-ATOM 1421 OE1 GLN A 84 1.498 -7.108 -9.540 1.00 0.00 O
-ATOM 1422 NE2 GLN A 84 2.876 -6.987 -7.758 1.00 0.00 N
-ATOM 1423 H GLN A 84 -2.175 -3.941 -8.312 1.00 0.00 H
-ATOM 1424 HA GLN A 84 -2.035 -6.077 -6.444 1.00 0.00 H
-ATOM 1425 HB2 GLN A 84 -1.030 -6.127 -8.679 1.00 0.00 H
-ATOM 1426 HB3 GLN A 84 0.152 -4.908 -8.185 1.00 0.00 H
-ATOM 1427 HG2 GLN A 84 0.857 -6.614 -6.386 1.00 0.00 H
-ATOM 1428 HG3 GLN A 84 -0.061 -7.793 -7.345 1.00 0.00 H
-ATOM 1429 HE21 GLN A 84 2.965 -6.889 -6.757 1.00 0.00 H
-ATOM 1430 HE22 GLN A 84 3.702 -7.073 -8.333 1.00 0.00 H
-ATOM 1431 N ASP A 85 -0.192 -3.432 -5.682 1.00 0.00 N
-ATOM 1432 CA ASP A 85 0.467 -2.802 -4.534 1.00 0.00 C
-ATOM 1433 C ASP A 85 -0.434 -2.725 -3.306 1.00 0.00 C
-ATOM 1434 O ASP A 85 0.008 -3.044 -2.188 1.00 0.00 O
-ATOM 1435 CB ASP A 85 0.973 -1.403 -4.893 1.00 0.00 C
-ATOM 1436 CG ASP A 85 2.221 -1.420 -5.754 1.00 0.00 C
-ATOM 1437 OD1 ASP A 85 2.858 -2.478 -5.888 1.00 0.00 O
-ATOM 1438 OD2 ASP A 85 2.570 -0.345 -6.316 1.00 0.00 O
-ATOM 1439 H ASP A 85 -0.288 -2.925 -6.550 1.00 0.00 H
-ATOM 1440 HA ASP A 85 1.333 -3.411 -4.273 1.00 0.00 H
-ATOM 1441 HB2 ASP A 85 0.186 -0.879 -5.435 1.00 0.00 H
-ATOM 1442 HB3 ASP A 85 1.188 -0.860 -3.973 1.00 0.00 H
-ATOM 1443 N PHE A 86 -1.691 -2.319 -3.471 1.00 0.00 N
-ATOM 1444 CA PHE A 86 -2.606 -2.310 -2.328 1.00 0.00 C
-ATOM 1445 C PHE A 86 -2.779 -3.724 -1.755 1.00 0.00 C
-ATOM 1446 O PHE A 86 -2.720 -3.926 -0.548 1.00 0.00 O
-ATOM 1447 CB PHE A 86 -3.986 -1.748 -2.701 1.00 0.00 C
-ATOM 1448 CG PHE A 86 -4.054 -0.249 -2.747 1.00 0.00 C
-ATOM 1449 CD1 PHE A 86 -4.237 0.463 -1.571 1.00 0.00 C
-ATOM 1450 CD2 PHE A 86 -4.022 0.436 -3.943 1.00 0.00 C
-ATOM 1451 CE1 PHE A 86 -4.318 1.849 -1.602 1.00 0.00 C
-ATOM 1452 CE2 PHE A 86 -4.132 1.822 -3.971 1.00 0.00 C
-ATOM 1453 CZ PHE A 86 -4.275 2.529 -2.794 1.00 0.00 C
-ATOM 1454 H PHE A 86 -2.012 -2.019 -4.380 1.00 0.00 H
-ATOM 1455 HA PHE A 86 -2.177 -1.676 -1.552 1.00 0.00 H
-ATOM 1456 HB2 PHE A 86 -4.255 -2.132 -3.685 1.00 0.00 H
-ATOM 1457 HB3 PHE A 86 -4.716 -2.107 -1.976 1.00 0.00 H
-ATOM 1458 HD1 PHE A 86 -4.317 -0.061 -0.630 1.00 0.00 H
-ATOM 1459 HD2 PHE A 86 -3.910 -0.110 -4.868 1.00 0.00 H
-ATOM 1460 HE1 PHE A 86 -4.416 2.399 -0.677 1.00 0.00 H
-ATOM 1461 HE2 PHE A 86 -4.106 2.346 -4.915 1.00 0.00 H
-ATOM 1462 HZ PHE A 86 -4.352 3.606 -2.811 1.00 0.00 H
-ATOM 1463 N ASN A 87 -2.955 -4.710 -2.625 1.00 0.00 N
-ATOM 1464 CA ASN A 87 -3.108 -6.074 -2.154 1.00 0.00 C
-ATOM 1465 C ASN A 87 -1.883 -6.635 -1.471 1.00 0.00 C
-ATOM 1466 O ASN A 87 -1.997 -7.349 -0.465 1.00 0.00 O
-ATOM 1467 CB ASN A 87 -3.583 -6.973 -3.270 1.00 0.00 C
-ATOM 1468 CG ASN A 87 -5.060 -6.806 -3.531 1.00 0.00 C
-ATOM 1469 OD1 ASN A 87 -5.850 -6.705 -2.581 1.00 0.00 O
-ATOM 1470 ND2 ASN A 87 -5.441 -6.744 -4.776 1.00 0.00 N
-ATOM 1471 H ASN A 87 -2.982 -4.511 -3.615 1.00 0.00 H
-ATOM 1472 HA ASN A 87 -3.902 -6.059 -1.407 1.00 0.00 H
-ATOM 1473 HB2 ASN A 87 -3.034 -6.728 -4.179 1.00 0.00 H
-ATOM 1474 HB3 ASN A 87 -3.383 -8.010 -3.002 1.00 0.00 H
-ATOM 1475 HD21 ASN A 87 -4.759 -6.819 -5.517 1.00 0.00 H
-ATOM 1476 HD22 ASN A 87 -6.418 -6.620 -5.000 1.00 0.00 H
-ATOM 1477 N THR A 88 -0.699 -6.269 -1.948 1.00 0.00 N
-ATOM 1478 CA THR A 88 0.535 -6.613 -1.256 1.00 0.00 C
-ATOM 1479 C THR A 88 0.557 -6.027 0.148 1.00 0.00 C
-ATOM 1480 O THR A 88 0.941 -6.714 1.090 1.00 0.00 O
-ATOM 1481 CB THR A 88 1.745 -6.136 -2.080 1.00 0.00 C
-ATOM 1482 OG1 THR A 88 1.739 -6.872 -3.297 1.00 0.00 O
-ATOM 1483 CG2 THR A 88 3.020 -6.400 -1.362 1.00 0.00 C
-ATOM 1484 H THR A 88 -0.653 -5.741 -2.808 1.00 0.00 H
-ATOM 1485 HA THR A 88 0.587 -7.699 -1.172 1.00 0.00 H
-ATOM 1486 HB THR A 88 1.653 -5.071 -2.291 1.00 0.00 H
-ATOM 1487 HG1 THR A 88 1.810 -7.810 -3.104 1.00 0.00 H
-ATOM 1488 HG21 THR A 88 3.857 -6.053 -1.968 1.00 0.00 H
-ATOM 1489 HG22 THR A 88 3.017 -5.870 -0.409 1.00 0.00 H
-ATOM 1490 HG23 THR A 88 3.121 -7.470 -1.182 1.00 0.00 H
-ATOM 1491 N MET A 89 0.200 -4.759 0.271 1.00 0.00 N
-ATOM 1492 CA MET A 89 0.184 -4.117 1.560 1.00 0.00 C
-ATOM 1493 C MET A 89 -0.729 -4.880 2.532 1.00 0.00 C
-ATOM 1494 O MET A 89 -0.339 -5.146 3.698 1.00 0.00 O
-ATOM 1495 CB MET A 89 -0.275 -2.665 1.417 1.00 0.00 C
-ATOM 1496 CG MET A 89 -0.323 -1.938 2.761 1.00 0.00 C
-ATOM 1497 SD MET A 89 -0.966 -0.271 2.527 1.00 0.00 S
-ATOM 1498 CE MET A 89 -2.713 -0.589 2.346 1.00 0.00 C
-ATOM 1499 H MET A 89 -0.065 -4.234 -0.550 1.00 0.00 H
-ATOM 1500 HA MET A 89 1.197 -4.122 1.961 1.00 0.00 H
-ATOM 1501 HB2 MET A 89 0.419 -2.141 0.759 1.00 0.00 H
-ATOM 1502 HB3 MET A 89 -1.269 -2.649 0.969 1.00 0.00 H
-ATOM 1503 HG2 MET A 89 0.682 -1.883 3.179 1.00 0.00 H
-ATOM 1504 HG3 MET A 89 -0.972 -2.484 3.446 1.00 0.00 H
-ATOM 1505 HE1 MET A 89 -3.240 0.353 2.194 1.00 0.00 H
-ATOM 1506 HE2 MET A 89 -3.089 -1.074 3.247 1.00 0.00 H
-ATOM 1507 HE3 MET A 89 -2.877 -1.240 1.487 1.00 0.00 H
-ATOM 1508 N PHE A 90 -1.949 -5.208 2.114 1.00 0.00 N
-ATOM 1509 CA PHE A 90 -2.867 -5.883 3.012 1.00 0.00 C
-ATOM 1510 C PHE A 90 -2.346 -7.273 3.364 1.00 0.00 C
-ATOM 1511 O PHE A 90 -2.313 -7.674 4.535 1.00 0.00 O
-ATOM 1512 CB PHE A 90 -4.265 -6.004 2.420 1.00 0.00 C
-ATOM 1513 CG PHE A 90 -4.941 -4.677 2.137 1.00 0.00 C
-ATOM 1514 CD1 PHE A 90 -5.041 -3.701 3.133 1.00 0.00 C
-ATOM 1515 CD2 PHE A 90 -5.484 -4.409 0.876 1.00 0.00 C
-ATOM 1516 CE1 PHE A 90 -5.661 -2.488 2.884 1.00 0.00 C
-ATOM 1517 CE2 PHE A 90 -6.094 -3.183 0.637 1.00 0.00 C
-ATOM 1518 CZ PHE A 90 -6.177 -2.238 1.632 1.00 0.00 C
-ATOM 1519 H PHE A 90 -2.236 -4.987 1.171 1.00 0.00 H
-ATOM 1520 HA PHE A 90 -2.935 -5.301 3.931 1.00 0.00 H
-ATOM 1521 HB2 PHE A 90 -4.192 -6.556 1.483 1.00 0.00 H
-ATOM 1522 HB3 PHE A 90 -4.888 -6.572 3.111 1.00 0.00 H
-ATOM 1523 HD1 PHE A 90 -4.628 -3.896 4.112 1.00 0.00 H
-ATOM 1524 HD2 PHE A 90 -5.430 -5.150 0.093 1.00 0.00 H
-ATOM 1525 HE1 PHE A 90 -5.739 -1.745 3.664 1.00 0.00 H
-ATOM 1526 HE2 PHE A 90 -6.506 -2.971 -0.339 1.00 0.00 H
-ATOM 1527 HZ PHE A 90 -6.652 -1.289 1.430 1.00 0.00 H
-ATOM 1528 N THR A 91 -1.907 -8.015 2.352 1.00 0.00 N
-ATOM 1529 CA THR A 91 -1.387 -9.366 2.556 1.00 0.00 C
-ATOM 1530 C THR A 91 -0.210 -9.385 3.525 1.00 0.00 C
-ATOM 1531 O THR A 91 -0.130 -10.260 4.390 1.00 0.00 O
-ATOM 1532 CB THR A 91 -0.993 -10.000 1.202 1.00 0.00 C
-ATOM 1533 OG1 THR A 91 -2.158 -10.105 0.379 1.00 0.00 O
-ATOM 1534 CG2 THR A 91 -0.386 -11.381 1.396 1.00 0.00 C
-ATOM 1535 H THR A 91 -1.933 -7.635 1.417 1.00 0.00 H
-ATOM 1536 HA THR A 91 -2.185 -9.970 2.988 1.00 0.00 H
-ATOM 1537 HB THR A 91 -0.265 -9.358 0.707 1.00 0.00 H
-ATOM 1538 HG1 THR A 91 -2.799 -10.680 0.804 1.00 0.00 H
-ATOM 1539 HG21 THR A 91 -0.119 -11.801 0.426 1.00 0.00 H
-ATOM 1540 HG22 THR A 91 0.507 -11.301 2.015 1.00 0.00 H
-ATOM 1541 HG23 THR A 91 -1.111 -12.031 1.886 1.00 0.00 H
-ATOM 1542 N ASN A 92 0.713 -8.424 3.406 1.00 0.00 N
-ATOM 1543 CA ASN A 92 1.851 -8.375 4.316 1.00 0.00 C
-ATOM 1544 C ASN A 92 1.387 -8.265 5.754 1.00 0.00 C
-ATOM 1545 O ASN A 92 1.929 -8.908 6.657 1.00 0.00 O
-ATOM 1546 CB ASN A 92 2.751 -7.178 4.017 1.00 0.00 C
-ATOM 1547 CG ASN A 92 3.490 -7.296 2.697 1.00 0.00 C
-ATOM 1548 OD1 ASN A 92 3.601 -8.367 2.100 1.00 0.00 O
-ATOM 1549 ND2 ASN A 92 4.022 -6.173 2.259 1.00 0.00 N
-ATOM 1550 H ASN A 92 0.621 -7.727 2.680 1.00 0.00 H
-ATOM 1551 HA ASN A 92 2.432 -9.290 4.202 1.00 0.00 H
-ATOM 1552 HB2 ASN A 92 2.134 -6.280 3.988 1.00 0.00 H
-ATOM 1553 HB3 ASN A 92 3.481 -7.077 4.821 1.00 0.00 H
-ATOM 1554 HD21 ASN A 92 3.911 -5.321 2.790 1.00 0.00 H
-ATOM 1555 HD22 ASN A 92 4.540 -6.164 1.392 1.00 0.00 H
-ATOM 1556 N CYS A 93 0.374 -7.436 5.981 1.00 0.00 N
-ATOM 1557 CA CYS A 93 -0.117 -7.219 7.316 1.00 0.00 C
-ATOM 1558 C CYS A 93 -0.705 -8.518 7.885 1.00 0.00 C
-ATOM 1559 O CYS A 93 -0.437 -8.901 9.030 1.00 0.00 O
-ATOM 1560 CB CYS A 93 -1.184 -6.135 7.318 1.00 0.00 C
-ATOM 1561 SG CYS A 93 -1.907 -5.715 8.905 1.00 0.00 S
-ATOM 1562 H CYS A 93 -0.057 -6.952 5.207 1.00 0.00 H
-ATOM 1563 HA CYS A 93 0.711 -6.900 7.949 1.00 0.00 H
-ATOM 1564 HB2 CYS A 93 -0.735 -5.229 6.910 1.00 0.00 H
-ATOM 1565 HB3 CYS A 93 -1.987 -6.447 6.650 1.00 0.00 H
-ATOM 1566 HG CYS A 93 -3.038 -6.406 9.076 1.00 0.00 H
-ATOM 1567 N TYR A 94 -1.468 -9.241 7.065 1.00 0.00 N
-ATOM 1568 CA TYR A 94 -2.087 -10.496 7.501 1.00 0.00 C
-ATOM 1569 C TYR A 94 -1.047 -11.598 7.703 1.00 0.00 C
-ATOM 1570 O TYR A 94 -1.192 -12.434 8.629 1.00 0.00 O
-ATOM 1571 CB TYR A 94 -3.169 -10.933 6.517 1.00 0.00 C
-ATOM 1572 CG TYR A 94 -4.218 -9.872 6.232 1.00 0.00 C
-ATOM 1573 CD1 TYR A 94 -4.681 -9.029 7.241 1.00 0.00 C
-ATOM 1574 CD2 TYR A 94 -4.793 -9.779 4.962 1.00 0.00 C
-ATOM 1575 CE1 TYR A 94 -5.642 -8.074 6.982 1.00 0.00 C
-ATOM 1576 CE2 TYR A 94 -5.766 -8.837 4.691 1.00 0.00 C
-ATOM 1577 CZ TYR A 94 -6.174 -7.979 5.719 1.00 0.00 C
-ATOM 1578 OH TYR A 94 -7.136 -7.024 5.478 1.00 0.00 O
-ATOM 1579 H TYR A 94 -1.623 -8.916 6.121 1.00 0.00 H
-ATOM 1580 HA TYR A 94 -2.567 -10.313 8.462 1.00 0.00 H
-ATOM 1581 HB2 TYR A 94 -3.672 -11.808 6.928 1.00 0.00 H
-ATOM 1582 HB3 TYR A 94 -2.693 -11.214 5.577 1.00 0.00 H
-ATOM 1583 HD1 TYR A 94 -4.282 -9.125 8.240 1.00 0.00 H
-ATOM 1584 HD2 TYR A 94 -4.472 -10.453 4.181 1.00 0.00 H
-ATOM 1585 HE1 TYR A 94 -5.973 -7.407 7.765 1.00 0.00 H
-ATOM 1586 HE2 TYR A 94 -6.203 -8.764 3.706 1.00 0.00 H
-ATOM 1587 HH TYR A 94 -7.998 -7.443 5.431 1.00 0.00 H
-ATOM 1588 N ILE A 95 -0.012 -11.614 6.869 1.00 0.00 N
-ATOM 1589 CA ILE A 95 1.062 -12.582 7.024 1.00 0.00 C
-ATOM 1590 C ILE A 95 1.829 -12.341 8.309 1.00 0.00 C
-ATOM 1591 O ILE A 95 2.008 -13.275 9.146 1.00 0.00 O
-ATOM 1592 CB ILE A 95 2.026 -12.575 5.840 1.00 0.00 C
-ATOM 1593 CG1 ILE A 95 1.357 -13.141 4.587 1.00 0.00 C
-ATOM 1594 CG2 ILE A 95 3.285 -13.356 6.200 1.00 0.00 C
-ATOM 1595 CD1 ILE A 95 2.205 -12.987 3.357 1.00 0.00 C
-ATOM 1596 H ILE A 95 0.029 -10.943 6.115 1.00 0.00 H
-ATOM 1597 HA ILE A 95 0.613 -13.573 7.084 1.00 0.00 H
-ATOM 1598 HB ILE A 95 2.311 -11.543 5.638 1.00 0.00 H
-ATOM 1599 HG12 ILE A 95 1.162 -14.202 4.745 1.00 0.00 H
-ATOM 1600 HG13 ILE A 95 0.409 -12.627 4.429 1.00 0.00 H
-ATOM 1601 HG21 ILE A 95 3.771 -13.704 5.288 1.00 0.00 H
-ATOM 1602 HG22 ILE A 95 3.968 -12.710 6.751 1.00 0.00 H
-ATOM 1603 HG23 ILE A 95 3.017 -14.213 6.818 1.00 0.00 H
-ATOM 1604 HD11 ILE A 95 1.680 -13.406 2.498 1.00 0.00 H
-ATOM 1605 HD12 ILE A 95 3.149 -13.514 3.498 1.00 0.00 H
-ATOM 1606 HD13 ILE A 95 2.402 -11.929 3.182 1.00 0.00 H
-ATOM 1607 N TYR A 96 2.273 -11.107 8.515 1.00 0.00 N
-ATOM 1608 CA TYR A 96 3.119 -10.835 9.667 1.00 0.00 C
-ATOM 1609 C TYR A 96 2.424 -10.964 11.024 1.00 0.00 C
-ATOM 1610 O TYR A 96 2.987 -11.493 11.963 1.00 0.00 O
-ATOM 1611 CB TYR A 96 3.820 -9.473 9.507 1.00 0.00 C
-ATOM 1612 CG TYR A 96 4.771 -9.220 10.639 1.00 0.00 C
-ATOM 1613 CD1 TYR A 96 5.997 -9.896 10.707 1.00 0.00 C
-ATOM 1614 CD2 TYR A 96 4.433 -8.359 11.686 1.00 0.00 C
-ATOM 1615 CE1 TYR A 96 6.852 -9.692 11.783 1.00 0.00 C
-ATOM 1616 CE2 TYR A 96 5.283 -8.150 12.756 1.00 0.00 C
-ATOM 1617 CZ TYR A 96 6.490 -8.821 12.809 1.00 0.00 C
-ATOM 1618 OH TYR A 96 7.337 -8.630 13.873 1.00 0.00 O
-ATOM 1619 H TYR A 96 2.026 -10.364 7.878 1.00 0.00 H
-ATOM 1620 HA TYR A 96 3.907 -11.588 9.653 1.00 0.00 H
-ATOM 1621 HB2 TYR A 96 3.067 -8.685 9.491 1.00 0.00 H
-ATOM 1622 HB3 TYR A 96 4.371 -9.461 8.566 1.00 0.00 H
-ATOM 1623 HD1 TYR A 96 6.279 -10.579 9.919 1.00 0.00 H
-ATOM 1624 HD2 TYR A 96 3.484 -7.844 11.659 1.00 0.00 H
-ATOM 1625 HE1 TYR A 96 7.799 -10.209 11.824 1.00 0.00 H
-ATOM 1626 HE2 TYR A 96 5.006 -7.467 13.545 1.00 0.00 H
-ATOM 1627 HH TYR A 96 8.148 -8.217 13.566 1.00 0.00 H
-ATOM 1628 N ASN A 97 1.204 -10.458 11.104 1.00 0.00 N
-ATOM 1629 CA ASN A 97 0.490 -10.293 12.365 1.00 0.00 C
-ATOM 1630 C ASN A 97 -0.443 -11.478 12.668 1.00 0.00 C
-ATOM 1631 O ASN A 97 -0.503 -12.430 11.905 1.00 0.00 O
-ATOM 1632 CB ASN A 97 -0.269 -8.976 12.301 1.00 0.00 C
-ATOM 1633 CG ASN A 97 0.658 -7.782 12.237 1.00 0.00 C
-ATOM 1634 OD1 ASN A 97 1.268 -7.411 13.220 1.00 0.00 O
-ATOM 1635 ND2 ASN A 97 0.755 -7.178 11.069 1.00 0.00 N
-ATOM 1636 H ASN A 97 0.745 -10.172 10.251 1.00 0.00 H
-ATOM 1637 HA ASN A 97 1.225 -10.224 13.167 1.00 0.00 H
-ATOM 1638 HB2 ASN A 97 -0.900 -8.978 11.412 1.00 0.00 H
-ATOM 1639 HB3 ASN A 97 -0.901 -8.887 13.185 1.00 0.00 H
-ATOM 1640 HD21 ASN A 97 0.228 -7.520 10.278 1.00 0.00 H
-ATOM 1641 HD22 ASN A 97 1.357 -6.374 10.965 1.00 0.00 H
-ATOM 1642 N LYS A 98 -1.199 -11.416 13.771 1.00 0.00 N
-ATOM 1643 CA LYS A 98 -2.091 -12.543 14.200 1.00 0.00 C
-ATOM 1644 C LYS A 98 -3.547 -12.147 13.978 1.00 0.00 C
-ATOM 1645 O LYS A 98 -3.869 -10.972 14.095 1.00 0.00 O
-ATOM 1646 CB LYS A 98 -1.911 -12.930 15.686 1.00 0.00 C
-ATOM 1647 CG LYS A 98 -0.512 -12.775 16.267 1.00 0.00 C
-ATOM 1648 CD LYS A 98 -0.337 -13.509 17.586 1.00 0.00 C
-ATOM 1649 CE LYS A 98 -0.308 -12.542 18.757 1.00 0.00 C
-ATOM 1650 NZ LYS A 98 0.278 -13.155 19.979 1.00 0.00 N1+
-ATOM 1651 H LYS A 98 -1.168 -10.579 14.335 1.00 0.00 H
-ATOM 1652 HA LYS A 98 -1.870 -13.415 13.584 1.00 0.00 H
-ATOM 1653 HB2 LYS A 98 -2.584 -12.306 16.274 1.00 0.00 H
-ATOM 1654 HB3 LYS A 98 -2.217 -13.969 15.807 1.00 0.00 H
-ATOM 1655 HG2 LYS A 98 0.208 -13.170 15.551 1.00 0.00 H
-ATOM 1656 HG3 LYS A 98 -0.310 -11.715 16.423 1.00 0.00 H
-ATOM 1657 HD2 LYS A 98 -1.167 -14.203 17.719 1.00 0.00 H
-ATOM 1658 HD3 LYS A 98 0.597 -14.070 17.562 1.00 0.00 H
-ATOM 1659 HE2 LYS A 98 0.289 -11.673 18.480 1.00 0.00 H
-ATOM 1660 HE3 LYS A 98 -1.326 -12.218 18.975 1.00 0.00 H
-ATOM 1661 HZ1 LYS A 98 0.277 -12.479 20.729 1.00 0.00 H
-ATOM 1662 HZ2 LYS A 98 -0.272 -13.958 20.249 1.00 0.00 H
-ATOM 1663 HZ3 LYS A 98 1.226 -13.445 19.788 1.00 0.00 H
-ATOM 1664 N PRO A 99 -4.449 -13.128 13.702 1.00 0.00 N
-ATOM 1665 CA PRO A 99 -5.860 -12.747 13.495 1.00 0.00 C
-ATOM 1666 C PRO A 99 -6.407 -11.971 14.687 1.00 0.00 C
-ATOM 1667 O PRO A 99 -6.130 -12.303 15.844 1.00 0.00 O
-ATOM 1668 CB PRO A 99 -6.608 -14.084 13.382 1.00 0.00 C
-ATOM 1669 CG PRO A 99 -5.567 -15.127 13.196 1.00 0.00 C
-ATOM 1670 CD PRO A 99 -4.246 -14.586 13.643 1.00 0.00 C
-ATOM 1671 HA PRO A 99 -5.970 -12.168 12.578 1.00 0.00 H
-ATOM 1672 HB2 PRO A 99 -7.284 -14.068 12.527 1.00 0.00 H
-ATOM 1673 HB3 PRO A 99 -7.169 -14.276 14.297 1.00 0.00 H
-ATOM 1674 HG2 PRO A 99 -5.511 -15.403 12.143 1.00 0.00 H
-ATOM 1675 HG3 PRO A 99 -5.821 -16.005 13.790 1.00 0.00 H
-ATOM 1676 HD2 PRO A 99 -3.981 -14.979 14.625 1.00 0.00 H
-ATOM 1677 HD3 PRO A 99 -3.472 -14.831 12.916 1.00 0.00 H
-ATOM 1678 N GLY A 100 -7.176 -10.929 14.395 1.00 0.00 N
-ATOM 1679 CA GLY A 100 -7.767 -10.121 15.440 1.00 0.00 C
-ATOM 1680 C GLY A 100 -6.861 -9.079 16.076 1.00 0.00 C
-ATOM 1681 O GLY A 100 -7.349 -8.267 16.863 1.00 0.00 O
-ATOM 1682 H GLY A 100 -7.351 -10.696 13.428 1.00 0.00 H
-ATOM 1683 HA2 GLY A 100 -8.624 -9.600 15.013 1.00 0.00 H
-ATOM 1684 HA3 GLY A 100 -8.127 -10.786 16.225 1.00 0.00 H
-ATOM 1685 N ASP A 101 -5.553 -9.094 15.786 1.00 0.00 N
-ATOM 1686 CA ASP A 101 -4.681 -8.008 16.261 1.00 0.00 C
-ATOM 1687 C ASP A 101 -5.274 -6.713 15.766 1.00 0.00 C
-ATOM 1688 O ASP A 101 -5.900 -6.677 14.699 1.00 0.00 O
-ATOM 1689 CB ASP A 101 -3.268 -8.101 15.688 1.00 0.00 C
-ATOM 1690 CG ASP A 101 -2.404 -9.119 16.384 1.00 0.00 C
-ATOM 1691 OD1 ASP A 101 -2.731 -9.577 17.492 1.00 0.00 O
-ATOM 1692 OD2 ASP A 101 -1.368 -9.442 15.772 1.00 0.00 O
-ATOM 1693 H ASP A 101 -5.165 -9.851 15.241 1.00 0.00 H
-ATOM 1694 HA ASP A 101 -4.643 -8.009 17.350 1.00 0.00 H
-ATOM 1695 HB2 ASP A 101 -3.340 -8.372 14.635 1.00 0.00 H
-ATOM 1696 HB3 ASP A 101 -2.792 -7.124 15.767 1.00 0.00 H
-ATOM 1697 N ASP A 102 -5.071 -5.649 16.528 1.00 0.00 N
-ATOM 1698 CA ASP A 102 -5.571 -4.339 16.161 1.00 0.00 C
-ATOM 1699 C ASP A 102 -5.205 -3.981 14.747 1.00 0.00 C
-ATOM 1700 O ASP A 102 -6.070 -3.517 13.990 1.00 0.00 O
-ATOM 1701 CB ASP A 102 -5.061 -3.258 17.122 1.00 0.00 C
-ATOM 1702 CG ASP A 102 -5.822 -3.236 18.413 1.00 0.00 C
-ATOM 1703 OD1 ASP A 102 -6.993 -3.725 18.433 1.00 0.00 O
-ATOM 1704 OD2 ASP A 102 -5.252 -2.723 19.399 1.00 0.00 O
-ATOM 1705 H ASP A 102 -4.553 -5.753 17.389 1.00 0.00 H
-ATOM 1706 HA ASP A 102 -6.659 -4.364 16.230 1.00 0.00 H
-ATOM 1707 HB2 ASP A 102 -5.162 -2.286 16.640 1.00 0.00 H
-ATOM 1708 HB3 ASP A 102 -4.008 -3.441 17.334 1.00 0.00 H
-ATOM 1709 N ILE A 103 -3.932 -4.170 14.385 1.00 0.00 N
-ATOM 1710 CA ILE A 103 -3.476 -3.788 13.052 1.00 0.00 C
-ATOM 1711 C ILE A 103 -4.232 -4.573 11.962 1.00 0.00 C
-ATOM 1712 O ILE A 103 -4.485 -4.021 10.906 1.00 0.00 O
-ATOM 1713 CB ILE A 103 -1.934 -3.952 12.893 1.00 0.00 C
-ATOM 1714 CG1 ILE A 103 -1.435 -3.288 11.603 1.00 0.00 C
-ATOM 1715 CG2 ILE A 103 -1.502 -5.416 13.018 1.00 0.00 C
-ATOM 1716 CD1 ILE A 103 -1.478 -1.802 11.703 1.00 0.00 C
-ATOM 1717 H ILE A 103 -3.281 -4.580 15.039 1.00 0.00 H
-ATOM 1718 HA ILE A 103 -3.709 -2.732 12.916 1.00 0.00 H
-ATOM 1719 HB ILE A 103 -1.473 -3.416 13.722 1.00 0.00 H
-ATOM 1720 HG12 ILE A 103 -0.407 -3.601 11.418 1.00 0.00 H
-ATOM 1721 HG13 ILE A 103 -2.062 -3.608 10.771 1.00 0.00 H
-ATOM 1722 HG21 ILE A 103 -0.421 -5.487 12.901 1.00 0.00 H
-ATOM 1723 HG22 ILE A 103 -1.787 -5.796 13.999 1.00 0.00 H
-ATOM 1724 HG23 ILE A 103 -1.991 -6.006 12.243 1.00 0.00 H
-ATOM 1725 HD11 ILE A 103 -1.118 -1.364 10.772 1.00 0.00 H
-ATOM 1726 HD12 ILE A 103 -0.844 -1.475 12.527 1.00 0.00 H
-ATOM 1727 HD13 ILE A 103 -2.503 -1.480 11.883 1.00 0.00 H
-ATOM 1728 N VAL A 104 -4.560 -5.842 12.228 1.00 0.00 N
-ATOM 1729 CA VAL A 104 -5.312 -6.680 11.272 1.00 0.00 C
-ATOM 1730 C VAL A 104 -6.727 -6.140 11.083 1.00 0.00 C
-ATOM 1731 O VAL A 104 -7.196 -6.029 9.965 1.00 0.00 O
-ATOM 1732 CB VAL A 104 -5.313 -8.165 11.679 1.00 0.00 C
-ATOM 1733 CG1 VAL A 104 -6.268 -8.971 10.826 1.00 0.00 C
-ATOM 1734 CG2 VAL A 104 -3.900 -8.729 11.580 1.00 0.00 C
-ATOM 1735 H VAL A 104 -4.284 -6.241 13.114 1.00 0.00 H
-ATOM 1736 HA VAL A 104 -4.806 -6.608 10.309 1.00 0.00 H
-ATOM 1737 HB VAL A 104 -5.638 -8.236 12.717 1.00 0.00 H
-ATOM 1738 HG11 VAL A 104 -7.271 -8.553 10.909 1.00 0.00 H
-ATOM 1739 HG12 VAL A 104 -5.945 -8.934 9.786 1.00 0.00 H
-ATOM 1740 HG13 VAL A 104 -6.276 -10.006 11.168 1.00 0.00 H
-ATOM 1741 HG21 VAL A 104 -3.907 -9.780 11.869 1.00 0.00 H
-ATOM 1742 HG22 VAL A 104 -3.240 -8.173 12.246 1.00 0.00 H
-ATOM 1743 HG23 VAL A 104 -3.543 -8.637 10.554 1.00 0.00 H
-ATOM 1744 N LEU A 105 -7.385 -5.742 12.166 1.00 0.00 N
-ATOM 1745 CA LEU A 105 -8.701 -5.116 12.073 1.00 0.00 C
-ATOM 1746 C LEU A 105 -8.636 -3.812 11.269 1.00 0.00 C
-ATOM 1747 O LEU A 105 -9.557 -3.462 10.519 1.00 0.00 O
-ATOM 1748 CB LEU A 105 -9.235 -4.827 13.489 1.00 0.00 C
-ATOM 1749 CG LEU A 105 -9.537 -6.058 14.354 1.00 0.00 C
-ATOM 1750 CD1 LEU A 105 -10.003 -5.633 15.738 1.00 0.00 C
-ATOM 1751 CD2 LEU A 105 -10.616 -6.908 13.709 1.00 0.00 C
-ATOM 1752 H LEU A 105 -6.965 -5.875 13.075 1.00 0.00 H
-ATOM 1753 HA LEU A 105 -9.383 -5.804 11.573 1.00 0.00 H
-ATOM 1754 HB2 LEU A 105 -10.157 -4.255 13.388 1.00 0.00 H
-ATOM 1755 HB3 LEU A 105 -8.504 -4.210 14.012 1.00 0.00 H
-ATOM 1756 HG LEU A 105 -8.629 -6.653 14.453 1.00 0.00 H
-ATOM 1757 HD11 LEU A 105 -9.233 -5.021 16.209 1.00 0.00 H
-ATOM 1758 HD12 LEU A 105 -10.923 -5.055 15.650 1.00 0.00 H
-ATOM 1759 HD13 LEU A 105 -10.187 -6.518 16.347 1.00 0.00 H
-ATOM 1760 HD21 LEU A 105 -10.290 -7.217 12.716 1.00 0.00 H
-ATOM 1761 HD22 LEU A 105 -10.798 -7.790 14.322 1.00 0.00 H
-ATOM 1762 HD23 LEU A 105 -11.535 -6.327 13.626 1.00 0.00 H
-ATOM 1763 N MET A 106 -7.563 -3.059 11.468 1.00 0.00 N
-ATOM 1764 CA MET A 106 -7.362 -1.808 10.723 1.00 0.00 C
-ATOM 1765 C MET A 106 -7.220 -2.080 9.229 1.00 0.00 C
-ATOM 1766 O MET A 106 -7.911 -1.466 8.411 1.00 0.00 O
-ATOM 1767 CB MET A 106 -6.154 -1.080 11.263 1.00 0.00 C
-ATOM 1768 CG MET A 106 -6.388 -0.606 12.684 1.00 0.00 C
-ATOM 1769 SD MET A 106 -4.904 -0.090 13.578 1.00 0.00 S
-ATOM 1770 CE MET A 106 -4.919 1.654 13.191 1.00 0.00 C
-ATOM 1771 H MET A 106 -6.871 -3.350 12.144 1.00 0.00 H
-ATOM 1772 HA MET A 106 -8.237 -1.176 10.874 1.00 0.00 H
-ATOM 1773 HB2 MET A 106 -5.298 -1.754 11.250 1.00 0.00 H
-ATOM 1774 HB3 MET A 106 -5.942 -0.219 10.629 1.00 0.00 H
-ATOM 1775 HG2 MET A 106 -7.072 0.242 12.648 1.00 0.00 H
-ATOM 1776 HG3 MET A 106 -6.865 -1.411 13.243 1.00 0.00 H
-ATOM 1777 HE1 MET A 106 -5.862 2.091 13.519 1.00 0.00 H
-ATOM 1778 HE2 MET A 106 -4.811 1.788 12.115 1.00 0.00 H
-ATOM 1779 HE3 MET A 106 -4.093 2.147 13.703 1.00 0.00 H
-ATOM 1780 N ALA A 107 -6.342 -3.011 8.887 1.00 0.00 N
-ATOM 1781 CA ALA A 107 -6.195 -3.390 7.493 1.00 0.00 C
-ATOM 1782 C ALA A 107 -7.514 -3.889 6.907 1.00 0.00 C
-ATOM 1783 O ALA A 107 -7.854 -3.560 5.763 1.00 0.00 O
-ATOM 1784 CB ALA A 107 -5.114 -4.438 7.356 1.00 0.00 C
-ATOM 1785 H ALA A 107 -5.776 -3.457 9.595 1.00 0.00 H
-ATOM 1786 HA ALA A 107 -5.886 -2.508 6.932 1.00 0.00 H
-ATOM 1787 HB1 ALA A 107 -5.009 -4.718 6.308 1.00 0.00 H
-ATOM 1788 HB2 ALA A 107 -4.169 -4.035 7.721 1.00 0.00 H
-ATOM 1789 HB3 ALA A 107 -5.384 -5.317 7.941 1.00 0.00 H
-ATOM 1790 N GLU A 108 -8.279 -4.684 7.637 1.00 0.00 N
-ATOM 1791 CA GLU A 108 -9.534 -5.209 7.122 1.00 0.00 C
-ATOM 1792 C GLU A 108 -10.517 -4.074 6.843 1.00 0.00 C
-ATOM 1793 O GLU A 108 -11.244 -4.108 5.853 1.00 0.00 O
-ATOM 1794 CB GLU A 108 -10.151 -6.189 8.126 1.00 0.00 C
-ATOM 1795 CG GLU A 108 -9.456 -7.545 8.124 1.00 0.00 C
-ATOM 1796 CD GLU A 108 -9.951 -8.491 9.187 1.00 0.00 C
-ATOM 1797 OE1 GLU A 108 -10.695 -8.036 10.100 1.00 0.00 O
-ATOM 1798 OE2 GLU A 108 -9.554 -9.678 9.137 1.00 0.00 O
-ATOM 1799 H GLU A 108 -7.986 -4.931 8.571 1.00 0.00 H
-ATOM 1800 HA GLU A 108 -9.337 -5.739 6.190 1.00 0.00 H
-ATOM 1801 HB2 GLU A 108 -10.075 -5.759 9.125 1.00 0.00 H
-ATOM 1802 HB3 GLU A 108 -11.204 -6.331 7.881 1.00 0.00 H
-ATOM 1803 HG2 GLU A 108 -9.615 -8.010 7.151 1.00 0.00 H
-ATOM 1804 HG3 GLU A 108 -8.386 -7.389 8.266 1.00 0.00 H
-ATOM 1805 N ALA A 109 -10.543 -3.056 7.708 1.00 0.00 N
-ATOM 1806 CA ALA A 109 -11.441 -1.923 7.473 1.00 0.00 C
-ATOM 1807 C ALA A 109 -11.050 -1.147 6.204 1.00 0.00 C
-ATOM 1808 O ALA A 109 -11.894 -0.755 5.389 1.00 0.00 O
-ATOM 1809 CB ALA A 109 -11.468 -1.007 8.689 1.00 0.00 C
-ATOM 1810 H ALA A 109 -9.945 -3.068 8.522 1.00 0.00 H
-ATOM 1811 HA ALA A 109 -12.447 -2.317 7.328 1.00 0.00 H
-ATOM 1812 HB1 ALA A 109 -12.140 -0.170 8.499 1.00 0.00 H
-ATOM 1813 HB2 ALA A 109 -11.820 -1.565 9.556 1.00 0.00 H
-ATOM 1814 HB3 ALA A 109 -10.464 -0.630 8.883 1.00 0.00 H
-ATOM 1815 N LEU A 110 -9.754 -0.929 6.017 1.00 0.00 N
-ATOM 1816 CA LEU A 110 -9.283 -0.261 4.808 1.00 0.00 C
-ATOM 1817 C LEU A 110 -9.527 -1.124 3.580 1.00 0.00 C
-ATOM 1818 O LEU A 110 -9.882 -0.598 2.513 1.00 0.00 O
-ATOM 1819 CB LEU A 110 -7.804 0.073 4.916 1.00 0.00 C
-ATOM 1820 CG LEU A 110 -7.385 0.970 6.087 1.00 0.00 C
-ATOM 1821 CD1 LEU A 110 -5.871 1.060 6.150 1.00 0.00 C
-ATOM 1822 CD2 LEU A 110 -7.983 2.351 5.945 1.00 0.00 C
-ATOM 1823 H LEU A 110 -9.089 -1.228 6.716 1.00 0.00 H
-ATOM 1824 HA LEU A 110 -9.838 0.670 4.691 1.00 0.00 H
-ATOM 1825 HB2 LEU A 110 -7.259 -0.867 5.008 1.00 0.00 H
-ATOM 1826 HB3 LEU A 110 -7.495 0.556 3.989 1.00 0.00 H
-ATOM 1827 HG LEU A 110 -7.747 0.526 7.014 1.00 0.00 H
-ATOM 1828 HD11 LEU A 110 -5.451 0.059 6.252 1.00 0.00 H
-ATOM 1829 HD12 LEU A 110 -5.579 1.666 7.008 1.00 0.00 H
-ATOM 1830 HD13 LEU A 110 -5.496 1.520 5.236 1.00 0.00 H
-ATOM 1831 HD21 LEU A 110 -9.069 2.274 5.901 1.00 0.00 H
-ATOM 1832 HD22 LEU A 110 -7.614 2.814 5.030 1.00 0.00 H
-ATOM 1833 HD23 LEU A 110 -7.696 2.961 6.802 1.00 0.00 H
-ATOM 1834 N GLU A 111 -9.325 -2.430 3.717 1.00 0.00 N
-ATOM 1835 CA GLU A 111 -9.499 -3.359 2.589 1.00 0.00 C
-ATOM 1836 C GLU A 111 -10.948 -3.427 2.176 1.00 0.00 C
-ATOM 1837 O GLU A 111 -11.256 -3.525 0.943 1.00 0.00 O
-ATOM 1838 CB GLU A 111 -8.957 -4.759 2.918 1.00 0.00 C
-ATOM 1839 CG GLU A 111 -8.924 -5.685 1.700 1.00 0.00 C
-ATOM 1840 CD GLU A 111 -8.464 -7.094 2.016 1.00 0.00 C
-ATOM 1841 OE1 GLU A 111 -8.459 -7.479 3.210 1.00 0.00 O
-ATOM 1842 OE2 GLU A 111 -8.122 -7.810 1.063 1.00 0.00 O
-ATOM 1843 H GLU A 111 -9.045 -2.794 4.617 1.00 0.00 H
-ATOM 1844 HA GLU A 111 -8.929 -2.970 1.745 1.00 0.00 H
-ATOM 1845 HB2 GLU A 111 -7.943 -4.657 3.305 1.00 0.00 H
-ATOM 1846 HB3 GLU A 111 -9.585 -5.209 3.687 1.00 0.00 H
-ATOM 1847 HG2 GLU A 111 -8.244 -5.259 0.963 1.00 0.00 H
-ATOM 1848 HG3 GLU A 111 -9.924 -5.732 1.268 1.00 0.00 H
-ATOM 1849 N LYS A 112 -11.885 -3.321 3.094 1.00 0.00 N
-ATOM 1850 CA LYS A 112 -13.313 -3.314 2.752 1.00 0.00 C
-ATOM 1851 C LYS A 112 -13.628 -2.130 1.838 1.00 0.00 C
-ATOM 1852 O LYS A 112 -14.321 -2.270 0.823 1.00 0.00 O
-ATOM 1853 CB LYS A 112 -14.174 -3.252 4.027 1.00 0.00 C
-ATOM 1854 CG LYS A 112 -15.674 -3.154 3.738 1.00 0.00 C
-ATOM 1855 CD LYS A 112 -16.520 -3.216 5.000 1.00 0.00 C
-ATOM 1856 CE LYS A 112 -18.006 -3.136 4.696 1.00 0.00 C
-ATOM 1857 NZ LYS A 112 -18.825 -3.240 5.929 1.00 0.00 N1+
-ATOM 1858 H LYS A 112 -11.614 -3.242 4.064 1.00 0.00 H
-ATOM 1859 HA LYS A 112 -13.547 -4.236 2.219 1.00 0.00 H
-ATOM 1860 HB2 LYS A 112 -13.992 -4.154 4.612 1.00 0.00 H
-ATOM 1861 HB3 LYS A 112 -13.871 -2.385 4.614 1.00 0.00 H
-ATOM 1862 HG2 LYS A 112 -15.871 -2.208 3.233 1.00 0.00 H
-ATOM 1863 HG3 LYS A 112 -15.961 -3.973 3.079 1.00 0.00 H
-ATOM 1864 HD2 LYS A 112 -16.317 -4.156 5.514 1.00 0.00 H
-ATOM 1865 HD3 LYS A 112 -16.246 -2.387 5.653 1.00 0.00 H
-ATOM 1866 HE2 LYS A 112 -18.273 -3.952 4.025 1.00 0.00 H
-ATOM 1867 HE3 LYS A 112 -18.219 -2.186 4.205 1.00 0.00 H
-ATOM 1868 HZ1 LYS A 112 -19.804 -3.183 5.689 1.00 0.00 H
-ATOM 1869 HZ2 LYS A 112 -18.588 -2.484 6.555 1.00 0.00 H
-ATOM 1870 HZ3 LYS A 112 -18.640 -4.123 6.382 1.00 0.00 H
-ATOM 1871 N LEU A 113 -13.104 -0.967 2.198 1.00 0.00 N
-ATOM 1872 CA LEU A 113 -13.302 0.227 1.387 1.00 0.00 C
-ATOM 1873 C LEU A 113 -12.634 0.104 0.027 1.00 0.00 C
-ATOM 1874 O LEU A 113 -13.216 0.449 -1.005 1.00 0.00 O
-ATOM 1875 CB LEU A 113 -12.830 1.467 2.145 1.00 0.00 C
-ATOM 1876 CG LEU A 113 -13.719 1.882 3.310 1.00 0.00 C
-ATOM 1877 CD1 LEU A 113 -12.972 2.891 4.164 1.00 0.00 C
-ATOM 1878 CD2 LEU A 113 -15.037 2.451 2.817 1.00 0.00 C
-ATOM 1879 H LEU A 113 -12.560 -0.908 3.047 1.00 0.00 H
-ATOM 1880 HA LEU A 113 -14.373 0.334 1.218 1.00 0.00 H
-ATOM 1881 HB2 LEU A 113 -12.785 2.298 1.441 1.00 0.00 H
-ATOM 1882 HB3 LEU A 113 -11.826 1.280 2.525 1.00 0.00 H
-ATOM 1883 HG LEU A 113 -13.928 1.001 3.917 1.00 0.00 H
-ATOM 1884 HD11 LEU A 113 -13.600 3.195 5.001 1.00 0.00 H
-ATOM 1885 HD12 LEU A 113 -12.056 2.438 4.543 1.00 0.00 H
-ATOM 1886 HD13 LEU A 113 -12.723 3.764 3.561 1.00 0.00 H
-ATOM 1887 HD21 LEU A 113 -15.550 1.706 2.208 1.00 0.00 H
-ATOM 1888 HD22 LEU A 113 -15.661 2.714 3.671 1.00 0.00 H
-ATOM 1889 HD23 LEU A 113 -14.847 3.342 2.218 1.00 0.00 H
-ATOM 1890 N PHE A 114 -11.413 -0.409 0.023 1.00 0.00 N
-ATOM 1891 CA PHE A 114 -10.670 -0.676 -1.198 1.00 0.00 C
-ATOM 1892 C PHE A 114 -11.486 -1.519 -2.156 1.00 0.00 C
-ATOM 1893 O PHE A 114 -11.666 -1.157 -3.314 1.00 0.00 O
-ATOM 1894 CB PHE A 114 -9.363 -1.371 -0.829 1.00 0.00 C
-ATOM 1895 CG PHE A 114 -8.592 -1.869 -2.005 1.00 0.00 C
-ATOM 1896 CD1 PHE A 114 -7.864 -0.967 -2.813 1.00 0.00 C
-ATOM 1897 CD2 PHE A 114 -8.585 -3.222 -2.319 1.00 0.00 C
-ATOM 1898 CE1 PHE A 114 -7.137 -1.419 -3.902 1.00 0.00 C
-ATOM 1899 CE2 PHE A 114 -7.840 -3.674 -3.402 1.00 0.00 C
-ATOM 1900 CZ PHE A 114 -7.138 -2.770 -4.195 1.00 0.00 C
-ATOM 1901 H PHE A 114 -10.978 -0.625 0.909 1.00 0.00 H
-ATOM 1902 HA PHE A 114 -10.437 0.274 -1.680 1.00 0.00 H
-ATOM 1903 HB2 PHE A 114 -8.739 -0.662 -0.284 1.00 0.00 H
-ATOM 1904 HB3 PHE A 114 -9.587 -2.214 -0.175 1.00 0.00 H
-ATOM 1905 HD1 PHE A 114 -7.875 0.087 -2.579 1.00 0.00 H
-ATOM 1906 HD2 PHE A 114 -9.156 -3.920 -1.724 1.00 0.00 H
-ATOM 1907 HE1 PHE A 114 -6.578 -0.726 -4.513 1.00 0.00 H
-ATOM 1908 HE2 PHE A 114 -7.806 -4.729 -3.629 1.00 0.00 H
-ATOM 1909 HZ PHE A 114 -6.586 -3.129 -5.051 1.00 0.00 H
-ATOM 1910 N LEU A 115 -12.041 -2.616 -1.660 1.00 0.00 N
-ATOM 1911 CA LEU A 115 -12.852 -3.520 -2.482 1.00 0.00 C
-ATOM 1912 C LEU A 115 -14.103 -2.838 -3.039 1.00 0.00 C
-ATOM 1913 O LEU A 115 -14.460 -3.035 -4.194 1.00 0.00 O
-ATOM 1914 CB LEU A 115 -13.256 -4.750 -1.672 1.00 0.00 C
-ATOM 1915 CG LEU A 115 -12.083 -5.705 -1.442 1.00 0.00 C
-ATOM 1916 CD1 LEU A 115 -12.378 -6.698 -0.338 1.00 0.00 C
-ATOM 1917 CD2 LEU A 115 -11.725 -6.413 -2.744 1.00 0.00 C
-ATOM 1918 H LEU A 115 -11.901 -2.836 -0.684 1.00 0.00 H
-ATOM 1919 HA LEU A 115 -12.243 -3.852 -3.323 1.00 0.00 H
-ATOM 1920 HB2 LEU A 115 -13.636 -4.423 -0.704 1.00 0.00 H
-ATOM 1921 HB3 LEU A 115 -14.046 -5.280 -2.203 1.00 0.00 H
-ATOM 1922 HG LEU A 115 -11.222 -5.111 -1.136 1.00 0.00 H
-ATOM 1923 HD11 LEU A 115 -12.630 -6.161 0.577 1.00 0.00 H
-ATOM 1924 HD12 LEU A 115 -13.217 -7.329 -0.631 1.00 0.00 H
-ATOM 1925 HD13 LEU A 115 -11.500 -7.320 -0.164 1.00 0.00 H
-ATOM 1926 HD21 LEU A 115 -10.889 -7.091 -2.572 1.00 0.00 H
-ATOM 1927 HD22 LEU A 115 -11.444 -5.674 -3.494 1.00 0.00 H
-ATOM 1928 HD23 LEU A 115 -12.586 -6.980 -3.098 1.00 0.00 H
-ATOM 1929 N GLN A 116 -14.766 -2.030 -2.216 1.00 0.00 N
-ATOM 1930 CA GLN A 116 -15.943 -1.298 -2.658 1.00 0.00 C
-ATOM 1931 C GLN A 116 -15.557 -0.349 -3.802 1.00 0.00 C
-ATOM 1932 O GLN A 116 -16.254 -0.259 -4.825 1.00 0.00 O
-ATOM 1933 CB GLN A 116 -16.519 -0.527 -1.469 1.00 0.00 C
-ATOM 1934 CG GLN A 116 -17.251 -1.357 -0.413 1.00 0.00 C
-ATOM 1935 CD GLN A 116 -17.527 -0.582 0.889 1.00 0.00 C
-ATOM 1936 OE1 GLN A 116 -16.614 -0.013 1.500 1.00 0.00 O
-ATOM 1937 NE2 GLN A 116 -18.776 -0.566 1.317 1.00 0.00 N
-ATOM 1938 H GLN A 116 -14.445 -1.923 -1.264 1.00 0.00 H
-ATOM 1939 HA GLN A 116 -16.689 -2.006 -3.019 1.00 0.00 H
-ATOM 1940 HB2 GLN A 116 -15.694 -0.014 -0.975 1.00 0.00 H
-ATOM 1941 HB3 GLN A 116 -17.209 0.225 -1.851 1.00 0.00 H
-ATOM 1942 HG2 GLN A 116 -16.641 -2.228 -0.174 1.00 0.00 H
-ATOM 1943 HG3 GLN A 116 -18.200 -1.696 -0.828 1.00 0.00 H
-ATOM 1944 HE21 GLN A 116 -19.495 -1.044 0.794 1.00 0.00 H
-ATOM 1945 HE22 GLN A 116 -19.012 -0.075 2.168 1.00 0.00 H
-ATOM 1946 N LYS A 117 -14.438 0.364 -3.650 1.00 0.00 N
-ATOM 1947 CA LYS A 117 -14.021 1.316 -4.696 1.00 0.00 C
-ATOM 1948 C LYS A 117 -13.573 0.601 -5.981 1.00 0.00 C
-ATOM 1949 O LYS A 117 -13.884 1.054 -7.085 1.00 0.00 O
-ATOM 1950 CB LYS A 117 -12.901 2.238 -4.206 1.00 0.00 C
-ATOM 1951 CG LYS A 117 -13.236 3.101 -3.011 1.00 0.00 C
-ATOM 1952 CD LYS A 117 -14.561 3.843 -3.106 1.00 0.00 C
-ATOM 1953 CE LYS A 117 -14.695 4.740 -1.887 1.00 0.00 C
-ATOM 1954 NZ LYS A 117 -16.024 5.389 -1.778 1.00 0.00 N1+
-ATOM 1955 H LYS A 117 -13.877 0.251 -2.818 1.00 0.00 H
-ATOM 1956 HA LYS A 117 -14.881 1.938 -4.943 1.00 0.00 H
-ATOM 1957 HB2 LYS A 117 -12.627 2.898 -5.029 1.00 0.00 H
-ATOM 1958 HB3 LYS A 117 -12.036 1.624 -3.955 1.00 0.00 H
-ATOM 1959 HG2 LYS A 117 -13.270 2.460 -2.130 1.00 0.00 H
-ATOM 1960 HG3 LYS A 117 -12.439 3.832 -2.877 1.00 0.00 H
-ATOM 1961 HD2 LYS A 117 -14.580 4.448 -4.012 1.00 0.00 H
-ATOM 1962 HD3 LYS A 117 -15.382 3.126 -3.126 1.00 0.00 H
-ATOM 1963 HE2 LYS A 117 -14.531 4.137 -0.994 1.00 0.00 H
-ATOM 1964 HE3 LYS A 117 -13.929 5.514 -1.934 1.00 0.00 H
-ATOM 1965 HZ1 LYS A 117 -16.049 5.969 -0.951 1.00 0.00 H
-ATOM 1966 HZ2 LYS A 117 -16.188 5.960 -2.595 1.00 0.00 H
-ATOM 1967 HZ3 LYS A 117 -16.741 4.680 -1.714 1.00 0.00 H
-ATOM 1968 N ILE A 118 -12.857 -0.515 -5.857 1.00 0.00 N
-ATOM 1969 CA ILE A 118 -12.355 -1.271 -7.005 1.00 0.00 C
-ATOM 1970 C ILE A 118 -13.507 -1.886 -7.794 1.00 0.00 C
-ATOM 1971 O ILE A 118 -13.463 -2.008 -9.013 1.00 0.00 O
-ATOM 1972 CB ILE A 118 -11.351 -2.339 -6.467 1.00 0.00 C
-ATOM 1973 CG1 ILE A 118 -9.908 -2.016 -6.881 1.00 0.00 C
-ATOM 1974 CG2 ILE A 118 -11.804 -3.767 -6.743 1.00 0.00 C
-ATOM 1975 CD1 ILE A 118 -9.517 -0.550 -6.838 1.00 0.00 C
-ATOM 1976 H ILE A 118 -12.651 -0.855 -4.928 1.00 0.00 H
-ATOM 1977 HA ILE A 118 -11.814 -0.587 -7.659 1.00 0.00 H
-ATOM 1978 HB ILE A 118 -11.371 -2.234 -5.382 1.00 0.00 H
-ATOM 1979 HG12 ILE A 118 -9.240 -2.559 -6.213 1.00 0.00 H
-ATOM 1980 HG13 ILE A 118 -9.752 -2.383 -7.895 1.00 0.00 H
-ATOM 1981 HG21 ILE A 118 -11.092 -4.466 -6.304 1.00 0.00 H
-ATOM 1982 HG22 ILE A 118 -12.788 -3.927 -6.303 1.00 0.00 H
-ATOM 1983 HG23 ILE A 118 -11.856 -3.930 -7.819 1.00 0.00 H
-ATOM 1984 HD11 ILE A 118 -8.432 -0.464 -6.777 1.00 0.00 H
-ATOM 1985 HD12 ILE A 118 -9.968 -0.079 -5.964 1.00 0.00 H
-ATOM 1986 HD13 ILE A 118 -9.870 -0.053 -7.742 1.00 0.00 H
-ATOM 1987 N ASN A 119 -14.578 -2.221 -7.093 1.00 0.00 N
-ATOM 1988 CA ASN A 119 -15.795 -2.707 -7.720 1.00 0.00 C
-ATOM 1989 C ASN A 119 -16.365 -1.707 -8.745 1.00 0.00 C
-ATOM 1990 O ASN A 119 -16.942 -2.113 -9.745 1.00 0.00 O
-ATOM 1991 CB ASN A 119 -16.823 -2.990 -6.630 1.00 0.00 C
-ATOM 1992 CG ASN A 119 -18.074 -3.620 -7.166 1.00 0.00 C
-ATOM 1993 OD1 ASN A 119 -18.033 -4.644 -7.851 1.00 0.00 O
-ATOM 1994 ND2 ASN A 119 -19.207 -3.009 -6.862 1.00 0.00 N
-ATOM 1995 H ASN A 119 -14.548 -2.136 -6.087 1.00 0.00 H
-ATOM 1996 HA ASN A 119 -15.570 -3.641 -8.235 1.00 0.00 H
-ATOM 1997 HB2 ASN A 119 -16.379 -3.664 -5.898 1.00 0.00 H
-ATOM 1998 HB3 ASN A 119 -17.082 -2.053 -6.136 1.00 0.00 H
-ATOM 1999 HD21 ASN A 119 -19.193 -2.171 -6.299 1.00 0.00 H
-ATOM 2000 HD22 ASN A 119 -20.086 -3.381 -7.193 1.00 0.00 H
-ATOM 2001 N GLU A 120 -16.147 -0.414 -8.498 1.00 0.00 N
-ATOM 2002 CA GLU A 120 -16.600 0.635 -9.417 1.00 0.00 C
-ATOM 2003 C GLU A 120 -15.468 1.273 -10.213 1.00 0.00 C
-ATOM 2004 O GLU A 120 -15.575 2.414 -10.681 1.00 0.00 O
-ATOM 2005 CB GLU A 120 -17.385 1.691 -8.655 1.00 0.00 C
-ATOM 2006 CG GLU A 120 -18.532 1.069 -7.891 1.00 0.00 C
-ATOM 2007 CD GLU A 120 -19.659 2.018 -7.623 1.00 0.00 C
-ATOM 2008 OE1 GLU A 120 -20.185 2.649 -8.562 1.00 0.00 O
-ATOM 2009 OE2 GLU A 120 -20.037 2.125 -6.450 1.00 0.00 O
-ATOM 2010 H GLU A 120 -15.657 -0.151 -7.655 1.00 0.00 H
-ATOM 2011 HA GLU A 120 -17.282 0.172 -10.131 1.00 0.00 H
-ATOM 2012 HB2 GLU A 120 -17.782 2.419 -9.362 1.00 0.00 H
-ATOM 2013 HB3 GLU A 120 -16.720 2.196 -7.955 1.00 0.00 H
-ATOM 2014 HG2 GLU A 120 -18.918 0.231 -8.471 1.00 0.00 H
-ATOM 2015 HG3 GLU A 120 -18.156 0.693 -6.939 1.00 0.00 H
-ATOM 2016 N LEU A 121 -14.381 0.531 -10.389 1.00 0.00 N
-ATOM 2017 CA LEU A 121 -13.303 0.988 -11.255 1.00 0.00 C
-ATOM 2018 C LEU A 121 -13.911 1.357 -12.604 1.00 0.00 C
-ATOM 2019 O LEU A 121 -14.614 0.549 -13.198 1.00 0.00 O
-ATOM 2020 CB LEU A 121 -12.279 -0.122 -11.456 1.00 0.00 C
-ATOM 2021 CG LEU A 121 -10.970 0.258 -12.154 1.00 0.00 C
-ATOM 2022 CD1 LEU A 121 -10.126 1.207 -11.307 1.00 0.00 C
-ATOM 2023 CD2 LEU A 121 -10.196 -1.013 -12.467 1.00 0.00 C
-ATOM 2024 HA LEU A 121 -12.820 1.861 -10.816 1.00 0.00 H
-ATOM 2025 HB2 LEU A 121 -12.024 -0.516 -10.472 1.00 0.00 H
-ATOM 2026 HB3 LEU A 121 -12.751 -0.919 -12.030 1.00 0.00 H
-ATOM 2027 HG LEU A 121 -11.211 0.755 -13.093 1.00 0.00 H
-ATOM 2028 HD11 LEU A 121 -10.698 2.110 -11.094 1.00 0.00 H
-ATOM 2029 HD12 LEU A 121 -9.220 1.471 -11.852 1.00 0.00 H
-ATOM 2030 HD13 LEU A 121 -9.858 0.717 -10.371 1.00 0.00 H
-ATOM 2031 HD21 LEU A 121 -9.261 -0.756 -12.965 1.00 0.00 H
-ATOM 2032 HD22 LEU A 121 -10.792 -1.650 -13.121 1.00 0.00 H
-ATOM 2033 HD23 LEU A 121 -9.980 -1.545 -11.540 1.00 0.00 H
-ATOM 2034 H LEU A 121 -14.301 -0.359 -9.918 1.00 0.00 H
-CONECT 1 2 14 15 16
-CONECT 1
-CONECT 2 1 5 3 9
-CONECT 2
-CONECT 3 2 4 17
-CONECT 4 3
-CONECT 5 2 6 10 11
-CONECT 5
-CONECT 6 5 7 8
-CONECT 7 6
-CONECT 8 6 12 13
-CONECT 9 2
-CONECT 10 5
-CONECT 11 5
-CONECT 12 8
-CONECT 13 8
-CONECT 14 1
-CONECT 15 1
-CONECT 16 1
-CONECT 17 23 18 3
-CONECT 18 17 21 19 24
-CONECT 18
-CONECT 19 18 20 31
-CONECT 20 19
-CONECT 21 18 22 25 26
-CONECT 21
-CONECT 22 21 23 27 28
-CONECT 22
-CONECT 23 17 22 29 30
-CONECT 23
-CONECT 24 18
-CONECT 25 21
-CONECT 26 21
-CONECT 27 22
-CONECT 28 22
-CONECT 29 23
-CONECT 30 23
-CONECT 31 37 32 19
-CONECT 32 31 35 33 38
-CONECT 32
-CONECT 33 32 34 45
-CONECT 34 33
-CONECT 35 32 36 39 40
-CONECT 35
-CONECT 36 35 37 41 42
-CONECT 36
-CONECT 37 31 36 43 44
-CONECT 37
-CONECT 38 32
-CONECT 39 35
-CONECT 40 35
-CONECT 41 36
-CONECT 42 36
-CONECT 43 37
-CONECT 44 37
-CONECT 45 51 46 33
-CONECT 46 45 49 47 52
-CONECT 46
-CONECT 47 46 48 59
-CONECT 48 47
-CONECT 49 46 50 53 54
-CONECT 49
-CONECT 50 49 51 55 56
-CONECT 50
-CONECT 51 45 50 57 58
-CONECT 51
-CONECT 52 46
-CONECT 53 49
-CONECT 54 49
-CONECT 55 50
-CONECT 56 50
-CONECT 57 51
-CONECT 58 51
-CONECT 59 65 60 47
-CONECT 60 59 63 61 66
-CONECT 60
-CONECT 61 60 62 73
-CONECT 62 61
-CONECT 63 60 64 67 68
-CONECT 63
-CONECT 64 63 65 69 70
-CONECT 64
-CONECT 65 59 64 71 72
-CONECT 65
-CONECT 66 60
-CONECT 67 63
-CONECT 68 63
-CONECT 69 64
-CONECT 70 64
-CONECT 71 65
-CONECT 72 65
-CONECT 73 74 61 82
-CONECT 74 73 77 75 83
-CONECT 74
-CONECT 75 74 76 88
-CONECT 76 75
-CONECT 77 74 78 84 85
-CONECT 77
-CONECT 78 77 79 86 87
-CONECT 78
-CONECT 79 78 80 81
-CONECT 80 79
-CONECT 81 79
-CONECT 82 73
-CONECT 83 74
-CONECT 84 77
-CONECT 85 77
-CONECT 86 78
-CONECT 87 78
-CONECT 88 89 75 95
-CONECT 89 88 90 92 96
-CONECT 89
-CONECT 90 89 91 102
-CONECT 91 90
-CONECT 92 89 93 94 97
-CONECT 92
-CONECT 93 92 98
-CONECT 94 92 99 100 101
-CONECT 94
-CONECT 95 88
-CONECT 96 89
-CONECT 97 92
-CONECT 98 93
-CONECT 99 94
-CONECT 100 94
-CONECT 101 94
-CONECT 102 103 90 108
-CONECT 103 102 104 106 109
-CONECT 103
-CONECT 104 103 105 113
-CONECT 105 104
-CONECT 106 103 107 110 111
-CONECT 106
-CONECT 107 106 112
-CONECT 108 102
-CONECT 109 103
-CONECT 110 106
-CONECT 111 106
-CONECT 112 107
-CONECT 113 114 104 121
-CONECT 114 113 117 115 122
-CONECT 114
-CONECT 115 114 116 127
-CONECT 116 115
-CONECT 117 114 118 123 124
-CONECT 117
-CONECT 118 117 119 120
-CONECT 119 118
-CONECT 120 118 125 126
-CONECT 121 113
-CONECT 122 114
-CONECT 123 117
-CONECT 124 117
-CONECT 125 120
-CONECT 126 120
-CONECT 127 133 128 115
-CONECT 128 127 131 129 134
-CONECT 128
-CONECT 129 128 130 141
-CONECT 130 129
-CONECT 131 128 132 135 136
-CONECT 131
-CONECT 132 131 133 137 138
-CONECT 132
-CONECT 133 127 132 139 140
-CONECT 133
-CONECT 134 128
-CONECT 135 131
-CONECT 136 131
-CONECT 137 132
-CONECT 138 132
-CONECT 139 133
-CONECT 140 133
-CONECT 141 142 129 149
-CONECT 142 141 145 143 150
-CONECT 142
-CONECT 143 142 144 155
-CONECT 144 143
-CONECT 145 142 146 151 152
-CONECT 145
-CONECT 146 145 147 148
-CONECT 147 146
-CONECT 148 146 153 154
-CONECT 149 141
-CONECT 150 142
-CONECT 151 145
-CONECT 152 145
-CONECT 153 148
-CONECT 154 148
-CONECT 155 156 143 164
-CONECT 156 155 159 157 165
-CONECT 156
-CONECT 157 156 158 177
-CONECT 158 157
-CONECT 159 156 160 166 167
-CONECT 159
-CONECT 160 159 161 168 169
-CONECT 160
-CONECT 161 160 162 170 171
-CONECT 161
-CONECT 162 161 163 172 173
-CONECT 162
-CONECT 163 162 174 175 176
-CONECT 163
-CONECT 164 155
-CONECT 165 156
-CONECT 166 159
-CONECT 167 159
-CONECT 168 160
-CONECT 169 160
-CONECT 170 161
-CONECT 171 161
-CONECT 172 162
-CONECT 173 162
-CONECT 174 163
-CONECT 175 163
-CONECT 176 163
-CONECT 177 183 178 157
-CONECT 178 177 181 179 184
-CONECT 178
-CONECT 179 178 180 191
-CONECT 180 179
-CONECT 181 178 182 185 186
-CONECT 181
-CONECT 182 181 183 187 188
-CONECT 182
-CONECT 183 177 182 189 190
-CONECT 183
-CONECT 184 178
-CONECT 185 181
-CONECT 186 181
-CONECT 187 182
-CONECT 188 182
-CONECT 189 183
-CONECT 190 183
-CONECT 191 192 179 200
-CONECT 192 191 195 193 201
-CONECT 192
-CONECT 193 192 194 213
-CONECT 194 193
-CONECT 195 192 196 202 203
-CONECT 195
-CONECT 196 195 197 204 205
-CONECT 196
-CONECT 197 196 198 206 207
-CONECT 197
-CONECT 198 197 199 208 209
-CONECT 198
-CONECT 199 198 210 211 212
-CONECT 199
-CONECT 200 191
-CONECT 201 192
-CONECT 202 195
-CONECT 203 195
-CONECT 204 196
-CONECT 205 196
-CONECT 206 197
-CONECT 207 197
-CONECT 208 198
-CONECT 209 198
-CONECT 210 199
-CONECT 211 199
-CONECT 212 199
-CONECT 213 214 193 224
-CONECT 214 213 215 217 225
-CONECT 214
-CONECT 215 214 216 237
-CONECT 216 215
-CONECT 217 214 218 226 227
-CONECT 217
-CONECT 218 217 219 228 229
-CONECT 218
-CONECT 219 218 220 230 231
-CONECT 219
-CONECT 220 219 221 232
-CONECT 221 220 222 223
-CONECT 222 221 233 234
-CONECT 223 221 235 236
-CONECT 224 213
-CONECT 225 214
-CONECT 226 217
-CONECT 227 217
-CONECT 228 218
-CONECT 229 218
-CONECT 230 219
-CONECT 231 219
-CONECT 232 220
-CONECT 233 222
-CONECT 234 222
-CONECT 235 223
-CONECT 236 223
-CONECT 237 238 215 246
-CONECT 238 237 241 239 247
-CONECT 238
-CONECT 239 238 240 254
-CONECT 240 239
-CONECT 241 238 242 248 249
-CONECT 241
-CONECT 242 241 243 250 251
-CONECT 242
-CONECT 243 242 244 245
-CONECT 244 243
-CONECT 245 243 252 253
-CONECT 246 237
-CONECT 247 238
-CONECT 248 241
-CONECT 249 241
-CONECT 250 242
-CONECT 251 242
-CONECT 252 245
-CONECT 253 245
-CONECT 254 255 239 261
-CONECT 255 254 256 258 262
-CONECT 255
-CONECT 256 255 257 268
-CONECT 257 256
-CONECT 258 255 259 260 263
-CONECT 258
-CONECT 259 258 264
-CONECT 260 258 265 266 267
-CONECT 260
-CONECT 261 254
-CONECT 262 255
-CONECT 263 258
-CONECT 264 259
-CONECT 265 260
-CONECT 266 260
-CONECT 267 260
-CONECT 268 269 256 276
-CONECT 269 268 272 270 277
-CONECT 269
-CONECT 270 269 271 282
-CONECT 271 270
-CONECT 272 269 273 278 279
-CONECT 272
-CONECT 273 272 274 275
-CONECT 274 273
-CONECT 275 273 280 281
-CONECT 276 268
-CONECT 277 269
-CONECT 278 272
-CONECT 279 272
-CONECT 280 275
-CONECT 281 275
-CONECT 282 283 270 291
-CONECT 283 282 286 284 292
-CONECT 283
-CONECT 284 283 285 299
-CONECT 285 284
-CONECT 286 283 287 293 294
-CONECT 286
-CONECT 287 286 288 295 296
-CONECT 287
-CONECT 288 287 289 290
-CONECT 289 288
-CONECT 290 288 297 298
-CONECT 291 282
-CONECT 292 283
-CONECT 293 286
-CONECT 294 286
-CONECT 295 287
-CONECT 296 287
-CONECT 297 290
-CONECT 298 290
-CONECT 299 300 284 307
-CONECT 300 299 303 301 308
-CONECT 300
-CONECT 301 300 302 318
-CONECT 302 301
-CONECT 303 300 304 309 310
-CONECT 303
-CONECT 304 303 305 306 311
-CONECT 304
-CONECT 305 304 315 316 317
-CONECT 305
-CONECT 306 304 312 313 314
-CONECT 306
-CONECT 307 299
-CONECT 308 300
-CONECT 309 303
-CONECT 310 303
-CONECT 311 304
-CONECT 312 306
-CONECT 313 306
-CONECT 314 306
-CONECT 315 305
-CONECT 316 305
-CONECT 317 305
-CONECT 318 319 301 327
-CONECT 319 318 322 320 328
-CONECT 319
-CONECT 320 319 321 335
-CONECT 321 320
-CONECT 322 319 323 329 330
-CONECT 322
-CONECT 323 322 324 331 332
-CONECT 323
-CONECT 324 323 325 326
-CONECT 325 324
-CONECT 326 324 333 334
-CONECT 327 318
-CONECT 328 319
-CONECT 329 322
-CONECT 330 322
-CONECT 331 323
-CONECT 332 323
-CONECT 333 326
-CONECT 334 326
-CONECT 335 336 320 347
-CONECT 336 335 339 337 348
-CONECT 336
-CONECT 337 336 338 356
-CONECT 338 337
-CONECT 339 336 340 349 350
-CONECT 339
-CONECT 340 339 341 342
-CONECT 341 340 343 351
-CONECT 342 340 344 352
-CONECT 343 341 345 353
-CONECT 344 342 345 354
-CONECT 345 343 344 346
-CONECT 346 345 355
-CONECT 347 335
-CONECT 348 336
-CONECT 349 339
-CONECT 350 339
-CONECT 351 341
-CONECT 352 342
-CONECT 353 343
-CONECT 354 344
-CONECT 355 346
-CONECT 356 357 337 364
-CONECT 357 356 360 358 365
-CONECT 357
-CONECT 358 357 359 375
-CONECT 359 358
-CONECT 360 357 361 366 367
-CONECT 360
-CONECT 361 360 362 363 368
-CONECT 361
-CONECT 362 361 369 370 371
-CONECT 362
-CONECT 363 361 372 373 374
-CONECT 363
-CONECT 364 356
-CONECT 365 357
-CONECT 366 360
-CONECT 367 360
-CONECT 368 361
-CONECT 369 362
-CONECT 370 362
-CONECT 371 362
-CONECT 372 363
-CONECT 373 363
-CONECT 374 363
-CONECT 375 376 358 383
-CONECT 376 375 379 377 384
-CONECT 376
-CONECT 377 376 378 394
-CONECT 378 377
-CONECT 379 376 380 385 386
-CONECT 379
-CONECT 380 379 381 382 387
-CONECT 380
-CONECT 381 380 391 392 393
-CONECT 381
-CONECT 382 380 388 389 390
-CONECT 382
-CONECT 383 375
-CONECT 384 376
-CONECT 385 379
-CONECT 386 379
-CONECT 387 380
-CONECT 388 382
-CONECT 389 382
-CONECT 390 382
-CONECT 391 381
-CONECT 392 381
-CONECT 393 381
-CONECT 394 395 377 405
-CONECT 395 394 396 398 406
-CONECT 395
-CONECT 396 395 397 418
-CONECT 397 396
-CONECT 398 395 399 407 408
-CONECT 398
-CONECT 399 398 400 409 410
-CONECT 399
-CONECT 400 399 401 411 412
-CONECT 400
-CONECT 401 400 402 413
-CONECT 402 401 403 404
-CONECT 403 402 414 415
-CONECT 404 402 416 417
-CONECT 405 394
-CONECT 406 395
-CONECT 407 398
-CONECT 408 398
-CONECT 409 399
-CONECT 410 399
-CONECT 411 400
-CONECT 412 400
-CONECT 413 401
-CONECT 414 403
-CONECT 415 403
-CONECT 416 404
-CONECT 417 404
-CONECT 418 419 396 425
-CONECT 419 418 422 420 426
-CONECT 419
-CONECT 420 419 421 434
-CONECT 421 420
-CONECT 422 419 423 424 427
-CONECT 422
-CONECT 423 422 428 429 430
-CONECT 423
-CONECT 424 422 431 432 433
-CONECT 424
-CONECT 425 418
-CONECT 426 419
-CONECT 427 422
-CONECT 428 423
-CONECT 429 423
-CONECT 430 423
-CONECT 431 424
-CONECT 432 424
-CONECT 433 424
-CONECT 434 435 420 441
-CONECT 435 434 438 436 442
-CONECT 435
-CONECT 436 435 437 450
-CONECT 437 436
-CONECT 438 435 439 440 443
-CONECT 438
-CONECT 439 438 444 445 446
-CONECT 439
-CONECT 440 438 447 448 449
-CONECT 440
-CONECT 441 434
-CONECT 442 435
-CONECT 443 438
-CONECT 444 439
-CONECT 445 439
-CONECT 446 439
-CONECT 447 440
-CONECT 448 440
-CONECT 449 440
-CONECT 450 451 436 458
-CONECT 451 450 454 452 459
-CONECT 451
-CONECT 452 451 453 469
-CONECT 453 452
-CONECT 454 451 455 460 461
-CONECT 454
-CONECT 455 454 456 457 462
-CONECT 455
-CONECT 456 455 463 464 465
-CONECT 456
-CONECT 457 455 466 467 468
-CONECT 457
-CONECT 458 450
-CONECT 459 451
-CONECT 460 454
-CONECT 461 454
-CONECT 462 455
-CONECT 463 456
-CONECT 464 456
-CONECT 465 456
-CONECT 466 457
-CONECT 467 457
-CONECT 468 457
-CONECT 469 470 452 478
-CONECT 470 469 473 471 479
-CONECT 470
-CONECT 471 470 472 491
-CONECT 472 471
-CONECT 473 470 474 480 481
-CONECT 473
-CONECT 474 473 475 482 483
-CONECT 474
-CONECT 475 474 476 484 485
-CONECT 475
-CONECT 476 475 477 486 487
-CONECT 476
-CONECT 477 476 488 489 490
-CONECT 477
-CONECT 478 469
-CONECT 479 470
-CONECT 480 473
-CONECT 481 473
-CONECT 482 474
-CONECT 483 474
-CONECT 484 475
-CONECT 485 475
-CONECT 486 476
-CONECT 487 476
-CONECT 488 477
-CONECT 489 477
-CONECT 490 477
-CONECT 491 492 471 498
-CONECT 492 491 493 495 499
-CONECT 492
-CONECT 493 492 494 505
-CONECT 494 493
-CONECT 495 492 496 497 500
-CONECT 495
-CONECT 496 495 501
-CONECT 497 495 502 503 504
-CONECT 497
-CONECT 498 491
-CONECT 499 492
-CONECT 500 495
-CONECT 501 496
-CONECT 502 497
-CONECT 503 497
-CONECT 504 497
-CONECT 505 506 493 513
-CONECT 506 505 509 507 514
-CONECT 506
-CONECT 507 506 508 524
-CONECT 508 507
-CONECT 509 506 510 515 516
-CONECT 509
-CONECT 510 509 511 512 517
-CONECT 510
-CONECT 511 510 521 522 523
-CONECT 511
-CONECT 512 510 518 519 520
-CONECT 512
-CONECT 513 505
-CONECT 514 506
-CONECT 515 509
-CONECT 516 509
-CONECT 517 510
-CONECT 518 512
-CONECT 519 512
-CONECT 520 512
-CONECT 521 511
-CONECT 522 511
-CONECT 523 511
-CONECT 524 525 507 538
-CONECT 525 524 526 528 539
-CONECT 525
-CONECT 526 525 527 548
-CONECT 527 526
-CONECT 528 525 529 540 541
-CONECT 528
-CONECT 529 528 531 530
-CONECT 530 529 532 542
-CONECT 531 529 533 534
-CONECT 532 530 533 547
-CONECT 533 531 532 535
-CONECT 534 531 536 543
-CONECT 535 533 537 544
-CONECT 536 534 537 545
-CONECT 537 535 536 546
-CONECT 538 524
-CONECT 539 525
-CONECT 540 528
-CONECT 541 528
-CONECT 542 530
-CONECT 543 534
-CONECT 544 535
-CONECT 545 536
-CONECT 546 537
-CONECT 547 532
-CONECT 548 549 526 557
-CONECT 549 548 552 550 558
-CONECT 549
-CONECT 550 549 551 570
-CONECT 551 550
-CONECT 552 549 553 559 560
-CONECT 552
-CONECT 553 552 554 561 562
-CONECT 553
-CONECT 554 553 555 563 564
-CONECT 554
-CONECT 555 554 556 565 566
-CONECT 555
-CONECT 556 555 567 568 569
-CONECT 556
-CONECT 557 548
-CONECT 558 549
-CONECT 559 552
-CONECT 560 552
-CONECT 561 553
-CONECT 562 553
-CONECT 563 554
-CONECT 564 554
-CONECT 565 555
-CONECT 566 555
-CONECT 567 556
-CONECT 568 556
-CONECT 569 556
-CONECT 570 571 550 580
-CONECT 571 570 574 572 581
-CONECT 571
-CONECT 572 571 573 587
-CONECT 573 572
-CONECT 574 571 575 582 583
-CONECT 574
-CONECT 575 574 576 577
-CONECT 576 575 578
-CONECT 577 575 579 584
-CONECT 578 576 579 585
-CONECT 579 577 578 586
-CONECT 580 570
-CONECT 581 571
-CONECT 582 574
-CONECT 583 574
-CONECT 584 577
-CONECT 585 578
-CONECT 586 579
-CONECT 587 588 572 596
-CONECT 588 587 591 589 597
-CONECT 588
-CONECT 589 588 590 604
-CONECT 590 589
-CONECT 591 588 592 598 599
-CONECT 591
-CONECT 592 591 593 600 601
-CONECT 592
-CONECT 593 592 594 595
-CONECT 594 593
-CONECT 595 593 602 603
-CONECT 596 587
-CONECT 597 588
-CONECT 598 591
-CONECT 599 591
-CONECT 600 592
-CONECT 601 592
-CONECT 602 595
-CONECT 603 595
-CONECT 604 605 589 615
-CONECT 605 604 608 606 616
-CONECT 605
-CONECT 606 605 607 624
-CONECT 607 606
-CONECT 608 605 609 617 618
-CONECT 608
-CONECT 609 608 610 611
-CONECT 610 609 612 619
-CONECT 611 609 613 620
-CONECT 612 610 614 621
-CONECT 613 611 614 622
-CONECT 614 612 613 623
-CONECT 615 604
-CONECT 616 605
-CONECT 617 608
-CONECT 618 608
-CONECT 619 610
-CONECT 620 611
-CONECT 621 612
-CONECT 622 613
-CONECT 623 614
-CONECT 624 625 606 629
-CONECT 625 624 628 626 630
-CONECT 625
-CONECT 626 625 627 634
-CONECT 627 626
-CONECT 628 625 631 632 633
-CONECT 628
-CONECT 629 624
-CONECT 630 625
-CONECT 631 628
-CONECT 632 628
-CONECT 633 628
-CONECT 634 635 626 648
-CONECT 635 634 636 638 649
-CONECT 635
-CONECT 636 635 637 658
-CONECT 637 636
-CONECT 638 635 639 650 651
-CONECT 638
-CONECT 639 638 641 640
-CONECT 640 639 642 652
-CONECT 641 639 643 644
-CONECT 642 640 643 657
-CONECT 643 641 642 645
-CONECT 644 641 646 653
-CONECT 645 643 647 654
-CONECT 646 644 647 655
-CONECT 647 645 646 656
-CONECT 648 634
-CONECT 649 635
-CONECT 650 638
-CONECT 651 638
-CONECT 652 640
-CONECT 653 644
-CONECT 654 645
-CONECT 655 646
-CONECT 656 647
-CONECT 657 642
-CONECT 658 664 659 636
-CONECT 659 658 662 660 665
-CONECT 659
-CONECT 660 659 661 672
-CONECT 661 660
-CONECT 662 659 663 666 667
-CONECT 662
-CONECT 663 662 664 668 669
-CONECT 663
-CONECT 664 658 663 670 671
-CONECT 664
-CONECT 665 659
-CONECT 666 662
-CONECT 667 662
-CONECT 668 663
-CONECT 669 663
-CONECT 670 664
-CONECT 671 664
-CONECT 672 673 660 683
-CONECT 673 672 676 674 684
-CONECT 673
-CONECT 674 673 675 692
-CONECT 675 674
-CONECT 676 673 677 685 686
-CONECT 676
-CONECT 677 676 678 679
-CONECT 678 677 680 687
-CONECT 679 677 681 688
-CONECT 680 678 682 689
-CONECT 681 679 682 690
-CONECT 682 680 681 691
-CONECT 683 672
-CONECT 684 673
-CONECT 685 676
-CONECT 686 676
-CONECT 687 678
-CONECT 688 679
-CONECT 689 680
-CONECT 690 681
-CONECT 691 682
-CONECT 692 693 674 701
-CONECT 693 692 696 694 702
-CONECT 693
-CONECT 694 693 695 709
-CONECT 695 694
-CONECT 696 693 697 703 704
-CONECT 696
-CONECT 697 696 698 705 706
-CONECT 697
-CONECT 698 697 699 700
-CONECT 699 698
-CONECT 700 698 707 708
-CONECT 701 692
-CONECT 702 693
-CONECT 703 696
-CONECT 704 696
-CONECT 705 697
-CONECT 706 697
-CONECT 707 700
-CONECT 708 700
-CONECT 709 710 694 718
-CONECT 710 709 713 711 719
-CONECT 710
-CONECT 711 710 712 726
-CONECT 712 711
-CONECT 713 710 714 720 721
-CONECT 713
-CONECT 714 713 715 722 723
-CONECT 714
-CONECT 715 714 716 717
-CONECT 716 715
-CONECT 717 715 724 725
-CONECT 718 709
-CONECT 719 710
-CONECT 720 713
-CONECT 721 713
-CONECT 722 714
-CONECT 723 714
-CONECT 724 717
-CONECT 725 717
-CONECT 726 732 727 711
-CONECT 727 726 730 728 733
-CONECT 727
-CONECT 728 727 729 740
-CONECT 729 728
-CONECT 730 727 731 734 735
-CONECT 730
-CONECT 731 730 732 736 737
-CONECT 731
-CONECT 732 726 731 738 739
-CONECT 732
-CONECT 733 727
-CONECT 734 730
-CONECT 735 730
-CONECT 736 731
-CONECT 737 731
-CONECT 738 732
-CONECT 739 732
-CONECT 740 741 728 747
-CONECT 741 740 744 742 748
-CONECT 741
-CONECT 742 741 743 756
-CONECT 743 742
-CONECT 744 741 745 746 749
-CONECT 744
-CONECT 745 744 750 751 752
-CONECT 745
-CONECT 746 744 753 754 755
-CONECT 746
-CONECT 747 740
-CONECT 748 741
-CONECT 749 744
-CONECT 750 745
-CONECT 751 745
-CONECT 752 745
-CONECT 753 746
-CONECT 754 746
-CONECT 755 746
-CONECT 756 757 742 764
-CONECT 757 756 760 758 765
-CONECT 757
-CONECT 758 757 759 768
-CONECT 759 758
-CONECT 760 757 761 766 767
-CONECT 760
-CONECT 761 760 762 763
-CONECT 762 761
-CONECT 763 761
-CONECT 764 756
-CONECT 765 757
-CONECT 766 760
-CONECT 767 760
-CONECT 768 769 758 773
-CONECT 769 768 772 770 774
-CONECT 769
-CONECT 770 769 771 778
-CONECT 771 770
-CONECT 772 769 775 776 777
-CONECT 772
-CONECT 773 768
-CONECT 774 769
-CONECT 775 772
-CONECT 776 772
-CONECT 777 772
-CONECT 778 779 770 785
-CONECT 779 778 782 780 786
-CONECT 779
-CONECT 780 779 781 794
-CONECT 781 780
-CONECT 782 779 783 784 787
-CONECT 782
-CONECT 783 782 788 789 790
-CONECT 783
-CONECT 784 782 791 792 793
-CONECT 784
-CONECT 785 778
-CONECT 786 779
-CONECT 787 782
-CONECT 788 783
-CONECT 789 783
-CONECT 790 783
-CONECT 791 784
-CONECT 792 784
-CONECT 793 784
-CONECT 794 795 780 803
-CONECT 795 794 798 796 804
-CONECT 795
-CONECT 796 795 797 816
-CONECT 797 796
-CONECT 798 795 799 805 806
-CONECT 798
-CONECT 799 798 800 807 808
-CONECT 799
-CONECT 800 799 801 809 810
-CONECT 800
-CONECT 801 800 802 811 812
-CONECT 801
-CONECT 802 801 813 814 815
-CONECT 802
-CONECT 803 794
-CONECT 804 795
-CONECT 805 798
-CONECT 806 798
-CONECT 807 799
-CONECT 808 799
-CONECT 809 800
-CONECT 810 800
-CONECT 811 801
-CONECT 812 801
-CONECT 813 802
-CONECT 814 802
-CONECT 815 802
-CONECT 816 817 796 824
-CONECT 817 816 820 818 825
-CONECT 817
-CONECT 818 817 819 835
-CONECT 819 818
-CONECT 820 817 821 826 827
-CONECT 820
-CONECT 821 820 822 823 828
-CONECT 821
-CONECT 822 821 832 833 834
-CONECT 822
-CONECT 823 821 829 830 831
-CONECT 823
-CONECT 824 816
-CONECT 825 817
-CONECT 826 820
-CONECT 827 820
-CONECT 828 821
-CONECT 829 823
-CONECT 830 823
-CONECT 831 823
-CONECT 832 822
-CONECT 833 822
-CONECT 834 822
-CONECT 835 836 818 843
-CONECT 836 835 839 837 844
-CONECT 836
-CONECT 837 836 838 849
-CONECT 838 837
-CONECT 839 836 840 845 846
-CONECT 839
-CONECT 840 839 841 842
-CONECT 841 840
-CONECT 842 840 847 848
-CONECT 843 835
-CONECT 844 836
-CONECT 845 839
-CONECT 846 839
-CONECT 847 842
-CONECT 848 842
-CONECT 849 850 837 857
-CONECT 850 849 853 851 858
-CONECT 850
-CONECT 851 850 852 868
-CONECT 852 851
-CONECT 853 850 854 859 860
-CONECT 853
-CONECT 854 853 855 856 861
-CONECT 854
-CONECT 855 854 862 863 864
-CONECT 855
-CONECT 856 854 865 866 867
-CONECT 856
-CONECT 857 849
-CONECT 858 850
-CONECT 859 853
-CONECT 860 853
-CONECT 861 854
-CONECT 862 855
-CONECT 863 855
-CONECT 864 855
-CONECT 865 856
-CONECT 866 856
-CONECT 867 856
-CONECT 868 874 869 851
-CONECT 869 868 872 870 875
-CONECT 869
-CONECT 870 869 871 882
-CONECT 871 870
-CONECT 872 869 873 876 877
-CONECT 872
-CONECT 873 872 874 878 879
-CONECT 873
-CONECT 874 868 873 880 881
-CONECT 874
-CONECT 875 869
-CONECT 876 872
-CONECT 877 872
-CONECT 878 873
-CONECT 879 873
-CONECT 880 874
-CONECT 881 874
-CONECT 882 883 870 890
-CONECT 883 882 886 884 891
-CONECT 883
-CONECT 884 883 885 894
-CONECT 885 884
-CONECT 886 883 887 892 893
-CONECT 886
-CONECT 887 886 888 889
-CONECT 888 887
-CONECT 889 887
-CONECT 890 882
-CONECT 891 883
-CONECT 892 886
-CONECT 893 886
-CONECT 894 895 884 906
-CONECT 895 894 898 896 907
-CONECT 895
-CONECT 896 895 897 915
-CONECT 897 896
-CONECT 898 895 899 908 909
-CONECT 898
-CONECT 899 898 900 901
-CONECT 900 899 902 910
-CONECT 901 899 903 911
-CONECT 902 900 904 912
-CONECT 903 901 904 913
-CONECT 904 902 903 905
-CONECT 905 904 914
-CONECT 906 894
-CONECT 907 895
-CONECT 908 898
-CONECT 909 898
-CONECT 910 900
-CONECT 911 901
-CONECT 912 902
-CONECT 913 903
-CONECT 914 905
-CONECT 915 916 896 927
-CONECT 916 915 919 917 928
-CONECT 916
-CONECT 917 916 918 936
-CONECT 918 917
-CONECT 919 916 920 929 930
-CONECT 919
-CONECT 920 919 921 922
-CONECT 921 920 923 931
-CONECT 922 920 924 932
-CONECT 923 921 925 933
-CONECT 924 922 925 934
-CONECT 925 923 924 926
-CONECT 926 925 935
-CONECT 927 915
-CONECT 928 916
-CONECT 929 919
-CONECT 930 919
-CONECT 931 921
-CONECT 932 922
-CONECT 933 923
-CONECT 934 924
-CONECT 935 926
-CONECT 936 937 917 945
-CONECT 937 936 940 938 946
-CONECT 937
-CONECT 938 937 939 958
-CONECT 939 938
-CONECT 940 937 941 947 948
-CONECT 940
-CONECT 941 940 942 949 950
-CONECT 941
-CONECT 942 941 943 951 952
-CONECT 942
-CONECT 943 942 944 953 954
-CONECT 943
-CONECT 944 943 955 956 957
-CONECT 944
-CONECT 945 936
-CONECT 946 937
-CONECT 947 940
-CONECT 948 940
-CONECT 949 941
-CONECT 950 941
-CONECT 951 942
-CONECT 952 942
-CONECT 953 943
-CONECT 954 943
-CONECT 955 944
-CONECT 956 944
-CONECT 957 944
-CONECT 958 959 938 966
-CONECT 959 958 962 960 967
-CONECT 959
-CONECT 960 959 961 977
-CONECT 961 960
-CONECT 962 959 964 963 968
-CONECT 962
-CONECT 963 962 965 969 970
-CONECT 963
-CONECT 964 962 974 975 976
-CONECT 964
-CONECT 965 963 971 972 973
-CONECT 965
-CONECT 966 958
-CONECT 967 959
-CONECT 968 962
-CONECT 969 963
-CONECT 970 963
-CONECT 971 965
-CONECT 972 965
-CONECT 973 965
-CONECT 974 964
-CONECT 975 964
-CONECT 976 964
-CONECT 977 978 960 985
-CONECT 978 977 981 979 986
-CONECT 978
-CONECT 979 978 980 996
-CONECT 980 979
-CONECT 981 978 983 982 987
-CONECT 981
-CONECT 982 981 984 988 989
-CONECT 982
-CONECT 983 981 990 991 992
-CONECT 983
-CONECT 984 982 993 994 995
-CONECT 984
-CONECT 985 977
-CONECT 986 978
-CONECT 987 981
-CONECT 988 982
-CONECT 989 982
-CONECT 990 983
-CONECT 991 983
-CONECT 992 983
-CONECT 993 984
-CONECT 994 984
-CONECT 995 984
-CONECT 996 997 979 1005
-CONECT 997 996 1000 998 1006
-CONECT 997
-CONECT 998 997 999 1018
-CONECT 999 998
-CONECT 1000 997 1001 1007 1008
-CONECT 1000
-CONECT 1001 1000 1002 1009 1010
-CONECT 1001
-CONECT 1002 1001 1003 1011 1012
-CONECT 1002
-CONECT 1003 1002 1004 1013 1014
-CONECT 1003
-CONECT 1004 1003 1015 1016 1017
-CONECT 1004
-CONECT 1005 996
-CONECT 1006 997
-CONECT 1007 1000
-CONECT 1008 1000
-CONECT 1009 1001
-CONECT 1010 1001
-CONECT 1011 1002
-CONECT 1012 1002
-CONECT 1013 1003
-CONECT 1014 1003
-CONECT 1015 1004
-CONECT 1016 1004
-CONECT 1017 1004
-CONECT 1018 1019 998 1025
-CONECT 1019 1018 1020 1022 1026
-CONECT 1019
-CONECT 1020 1019 1021 1032
-CONECT 1021 1020
-CONECT 1022 1019 1023 1024 1027
-CONECT 1022
-CONECT 1023 1022 1031
-CONECT 1024 1022 1028 1029 1030
-CONECT 1024
-CONECT 1025 1018
-CONECT 1026 1019
-CONECT 1027 1022
-CONECT 1028 1024
-CONECT 1029 1024
-CONECT 1030 1024
-CONECT 1031 1023
-CONECT 1032 1038 1033 1020
-CONECT 1033 1032 1036 1034 1039
-CONECT 1033
-CONECT 1034 1033 1035 1046
-CONECT 1035 1034
-CONECT 1036 1033 1037 1040 1041
-CONECT 1036
-CONECT 1037 1036 1038 1042 1043
-CONECT 1037
-CONECT 1038 1032 1037 1044 1045
-CONECT 1038
-CONECT 1039 1033
-CONECT 1040 1036
-CONECT 1041 1036
-CONECT 1042 1037
-CONECT 1043 1037
-CONECT 1044 1038
-CONECT 1045 1038
-CONECT 1046 1047 1034 1054
-CONECT 1047 1046 1050 1048 1055
-CONECT 1047
-CONECT 1048 1047 1049 1063
-CONECT 1049 1048
-CONECT 1050 1047 1051 1056 1057
-CONECT 1050
-CONECT 1051 1050 1052 1058 1059
-CONECT 1051
-CONECT 1052 1051 1053
-CONECT 1053 1052 1060 1061 1062
-CONECT 1053
-CONECT 1054 1046
-CONECT 1055 1047
-CONECT 1056 1050
-CONECT 1057 1050
-CONECT 1058 1051
-CONECT 1059 1051
-CONECT 1060 1053
-CONECT 1061 1053
-CONECT 1062 1053
-CONECT 1063 1064 1048 1071
-CONECT 1064 1063 1067 1065 1072
-CONECT 1064
-CONECT 1065 1064 1066 1075
-CONECT 1066 1065
-CONECT 1067 1064 1068 1073 1074
-CONECT 1067
-CONECT 1068 1067 1069 1070
-CONECT 1069 1068
-CONECT 1070 1068
-CONECT 1071 1063
-CONECT 1072 1064
-CONECT 1073 1067
-CONECT 1074 1067
-CONECT 1075 1076 1065 1083
-CONECT 1076 1075 1079 1077 1084
-CONECT 1076
-CONECT 1077 1076 1078 1092
-CONECT 1078 1077
-CONECT 1079 1076 1080 1085 1086
-CONECT 1079
-CONECT 1080 1079 1081 1087 1088
-CONECT 1080
-CONECT 1081 1080 1082
-CONECT 1082 1081 1089 1090 1091
-CONECT 1082
-CONECT 1083 1075
-CONECT 1084 1076
-CONECT 1085 1079
-CONECT 1086 1079
-CONECT 1087 1080
-CONECT 1088 1080
-CONECT 1089 1082
-CONECT 1090 1082
-CONECT 1091 1082
-CONECT 1092 1093 1077 1096
-CONECT 1093 1092 1094 1097 1098
-CONECT 1093
-CONECT 1094 1093 1095 1099
-CONECT 1095 1094
-CONECT 1096 1092
-CONECT 1097 1093
-CONECT 1098 1093
-CONECT 1099 1100 1094 1106
-CONECT 1100 1099 1101 1103 1107
-CONECT 1100
-CONECT 1101 1100 1102 1113
-CONECT 1102 1101
-CONECT 1103 1100 1104 1105 1108
-CONECT 1103
-CONECT 1104 1103 1109
-CONECT 1105 1103 1110 1111 1112
-CONECT 1105
-CONECT 1106 1099
-CONECT 1107 1100
-CONECT 1108 1103
-CONECT 1109 1104
-CONECT 1110 1105
-CONECT 1111 1105
-CONECT 1112 1105
-CONECT 1113 1114 1101 1121
-CONECT 1114 1113 1117 1115 1122
-CONECT 1114
-CONECT 1115 1114 1116 1132
-CONECT 1116 1115
-CONECT 1117 1114 1119 1118 1123
-CONECT 1117
-CONECT 1118 1117 1120 1124 1125
-CONECT 1118
-CONECT 1119 1117 1126 1127 1128
-CONECT 1119
-CONECT 1120 1118 1129 1130 1131
-CONECT 1120
-CONECT 1121 1113
-CONECT 1122 1114
-CONECT 1123 1117
-CONECT 1124 1118
-CONECT 1125 1118
-CONECT 1126 1119
-CONECT 1127 1119
-CONECT 1128 1119
-CONECT 1129 1120
-CONECT 1130 1120
-CONECT 1131 1120
-CONECT 1132 1133 1115 1141
-CONECT 1133 1132 1136 1134 1142
-CONECT 1133
-CONECT 1134 1133 1135 1154
-CONECT 1135 1134
-CONECT 1136 1133 1137 1143 1144
-CONECT 1136
-CONECT 1137 1136 1138 1145 1146
-CONECT 1137
-CONECT 1138 1137 1139 1147 1148
-CONECT 1138
-CONECT 1139 1138 1140 1149 1150
-CONECT 1139
-CONECT 1140 1139 1151 1152 1153
-CONECT 1140
-CONECT 1141 1132
-CONECT 1142 1133
-CONECT 1143 1136
-CONECT 1144 1136
-CONECT 1145 1137
-CONECT 1146 1137
-CONECT 1147 1138
-CONECT 1148 1138
-CONECT 1149 1139
-CONECT 1150 1139
-CONECT 1151 1140
-CONECT 1152 1140
-CONECT 1153 1140
-CONECT 1154 1155 1134 1163
-CONECT 1155 1154 1158 1156 1164
-CONECT 1155
-CONECT 1156 1155 1157 1176
-CONECT 1157 1156
-CONECT 1158 1155 1159 1165 1166
-CONECT 1158
-CONECT 1159 1158 1160 1167 1168
-CONECT 1159
-CONECT 1160 1159 1161 1169 1170
-CONECT 1160
-CONECT 1161 1160 1162 1171 1172
-CONECT 1161
-CONECT 1162 1161 1173 1174 1175
-CONECT 1162
-CONECT 1163 1154
-CONECT 1164 1155
-CONECT 1165 1158
-CONECT 1166 1158
-CONECT 1167 1159
-CONECT 1168 1159
-CONECT 1169 1160
-CONECT 1170 1160
-CONECT 1171 1161
-CONECT 1172 1161
-CONECT 1173 1162
-CONECT 1174 1162
-CONECT 1175 1162
-CONECT 1176 1177 1156 1187
-CONECT 1177 1176 1178 1180 1188
-CONECT 1177
-CONECT 1178 1177 1179 1200
-CONECT 1179 1178
-CONECT 1180 1177 1181 1189 1190
-CONECT 1180
-CONECT 1181 1180 1182 1191 1192
-CONECT 1181
-CONECT 1182 1181 1183 1193 1194
-CONECT 1182
-CONECT 1183 1182 1184 1195
-CONECT 1184 1183 1185 1186
-CONECT 1185 1184 1196 1197
-CONECT 1186 1184 1198 1199
-CONECT 1187 1176
-CONECT 1188 1177
-CONECT 1189 1180
-CONECT 1190 1180
-CONECT 1191 1181
-CONECT 1192 1181
-CONECT 1193 1182
-CONECT 1194 1182
-CONECT 1195 1183
-CONECT 1196 1185
-CONECT 1197 1185
-CONECT 1198 1186
-CONECT 1199 1186
-CONECT 1200 1201 1178 1208
-CONECT 1201 1200 1204 1202 1209
-CONECT 1201
-CONECT 1202 1201 1203 1219
-CONECT 1203 1202
-CONECT 1204 1201 1205 1210 1211
-CONECT 1204
-CONECT 1205 1204 1206 1207 1212
-CONECT 1205
-CONECT 1206 1205 1216 1217 1218
-CONECT 1206
-CONECT 1207 1205 1213 1214 1215
-CONECT 1207
-CONECT 1208 1200
-CONECT 1209 1201
-CONECT 1210 1204
-CONECT 1211 1204
-CONECT 1212 1205
-CONECT 1213 1207
-CONECT 1214 1207
-CONECT 1215 1207
-CONECT 1216 1206
-CONECT 1217 1206
-CONECT 1218 1206
-CONECT 1219 1220 1202 1228
-CONECT 1220 1219 1223 1221 1229
-CONECT 1220
-CONECT 1221 1220 1222 1234
-CONECT 1222 1221
-CONECT 1223 1220 1224 1230 1231
-CONECT 1223
-CONECT 1224 1223 1225 1232 1233
-CONECT 1224
-CONECT 1225 1224 1226 1227
-CONECT 1226 1225
-CONECT 1227 1225
-CONECT 1228 1219
-CONECT 1229 1220
-CONECT 1230 1223
-CONECT 1231 1223
-CONECT 1232 1224
-CONECT 1233 1224
-CONECT 1234 1235 1221 1242
-CONECT 1235 1234 1238 1236 1243
-CONECT 1235
-CONECT 1236 1235 1237 1248
-CONECT 1237 1236
-CONECT 1238 1235 1239 1244 1245
-CONECT 1238
-CONECT 1239 1238 1240 1241
-CONECT 1240 1239
-CONECT 1241 1239 1246 1247
-CONECT 1242 1234
-CONECT 1243 1235
-CONECT 1244 1238
-CONECT 1245 1238
-CONECT 1246 1241
-CONECT 1247 1241
-CONECT 1248 1249 1236 1256
-CONECT 1249 1248 1252 1250 1257
-CONECT 1249
-CONECT 1250 1249 1251 1262
-CONECT 1251 1250
-CONECT 1252 1249 1253 1258 1259
-CONECT 1252
-CONECT 1253 1252 1254 1255
-CONECT 1254 1253
-CONECT 1255 1253 1260 1261
-CONECT 1256 1248
-CONECT 1257 1249
-CONECT 1258 1252
-CONECT 1259 1252
-CONECT 1260 1255
-CONECT 1261 1255
-CONECT 1262 1263 1250 1274
-CONECT 1263 1262 1266 1264 1275
-CONECT 1263
-CONECT 1264 1263 1265 1283
-CONECT 1265 1264
-CONECT 1266 1263 1267 1276 1277
-CONECT 1266
-CONECT 1267 1266 1268 1269
-CONECT 1268 1267 1270 1278
-CONECT 1269 1267 1271 1279
-CONECT 1270 1268 1272 1280
-CONECT 1271 1269 1272 1281
-CONECT 1272 1270 1271 1273
-CONECT 1273 1272 1282
-CONECT 1274 1262
-CONECT 1275 1263
-CONECT 1276 1266
-CONECT 1277 1266
-CONECT 1278 1268
-CONECT 1279 1269
-CONECT 1280 1270
-CONECT 1281 1271
-CONECT 1282 1273
-CONECT 1283 1284 1264 1295
-CONECT 1284 1283 1287 1285 1296
-CONECT 1284
-CONECT 1285 1284 1286 1304
-CONECT 1286 1285
-CONECT 1287 1284 1288 1297 1298
-CONECT 1287
-CONECT 1288 1287 1289 1290
-CONECT 1289 1288 1291 1299
-CONECT 1290 1288 1292 1300
-CONECT 1291 1289 1293 1301
-CONECT 1292 1290 1293 1302
-CONECT 1293 1291 1292 1294
-CONECT 1294 1293 1303
-CONECT 1295 1283
-CONECT 1296 1284
-CONECT 1297 1287
-CONECT 1298 1287
-CONECT 1299 1289
-CONECT 1300 1290
-CONECT 1301 1291
-CONECT 1302 1292
-CONECT 1303 1294
-CONECT 1304 1305 1285 1318
-CONECT 1305 1304 1306 1308 1319
-CONECT 1305
-CONECT 1306 1305 1307 1328
-CONECT 1307 1306
-CONECT 1308 1305 1309 1320 1321
-CONECT 1308
-CONECT 1309 1308 1311 1310
-CONECT 1310 1309 1312 1322
-CONECT 1311 1309 1313 1314
-CONECT 1312 1310 1313 1327
-CONECT 1313 1311 1312 1315
-CONECT 1314 1311 1316 1323
-CONECT 1315 1313 1317 1324
-CONECT 1316 1314 1317 1325
-CONECT 1317 1315 1316 1326
-CONECT 1318 1304
-CONECT 1319 1305
-CONECT 1320 1308
-CONECT 1321 1308
-CONECT 1322 1310
-CONECT 1323 1314
-CONECT 1324 1315
-CONECT 1325 1316
-CONECT 1326 1317
-CONECT 1327 1312
-CONECT 1328 1329 1306 1336
-CONECT 1329 1328 1332 1330 1337
-CONECT 1329
-CONECT 1330 1329 1331 1342
-CONECT 1331 1330
-CONECT 1332 1329 1333 1338 1339
-CONECT 1332
-CONECT 1333 1332 1334 1335
-CONECT 1334 1333
-CONECT 1335 1333 1340 1341
-CONECT 1336 1328
-CONECT 1337 1329
-CONECT 1338 1332
-CONECT 1339 1332
-CONECT 1340 1335
-CONECT 1341 1335
-CONECT 1342 1343 1330 1347
-CONECT 1343 1342 1346 1344 1348
-CONECT 1343
-CONECT 1344 1343 1345 1352
-CONECT 1345 1344
-CONECT 1346 1343 1349 1350 1351
-CONECT 1346
-CONECT 1347 1342
-CONECT 1348 1343
-CONECT 1349 1346
-CONECT 1350 1346
-CONECT 1351 1346
-CONECT 1352 1353 1344 1361
-CONECT 1353 1352 1356 1354 1362
-CONECT 1353
-CONECT 1354 1353 1355 1369
-CONECT 1355 1354
-CONECT 1356 1353 1357 1363 1364
-CONECT 1356
-CONECT 1357 1356 1358 1365 1366
-CONECT 1357
-CONECT 1358 1357 1359 1360
-CONECT 1359 1358
-CONECT 1360 1358 1367 1368
-CONECT 1361 1352
-CONECT 1362 1353
-CONECT 1363 1356
-CONECT 1364 1356
-CONECT 1365 1357
-CONECT 1366 1357
-CONECT 1367 1360
-CONECT 1368 1360
-CONECT 1369 1370 1354 1378
-CONECT 1370 1369 1373 1371 1379
-CONECT 1370
-CONECT 1371 1370 1372 1384
-CONECT 1372 1371
-CONECT 1373 1370 1374 1380 1381
-CONECT 1373
-CONECT 1374 1373 1375 1382 1383
-CONECT 1374
-CONECT 1375 1374 1376 1377
-CONECT 1376 1375
-CONECT 1377 1375
-CONECT 1378 1369
-CONECT 1379 1370
-CONECT 1380 1373
-CONECT 1381 1373
-CONECT 1382 1374
-CONECT 1383 1374
-CONECT 1384 1385 1371 1390
-CONECT 1385 1384 1388 1386 1391
-CONECT 1385
-CONECT 1386 1385 1387 1395
-CONECT 1387 1386
-CONECT 1388 1385 1389 1392 1393
-CONECT 1388
-CONECT 1389 1388 1394
-CONECT 1390 1384
-CONECT 1391 1385
-CONECT 1392 1388
-CONECT 1393 1388
-CONECT 1394 1389
-CONECT 1395 1396 1386 1403
-CONECT 1396 1395 1399 1397 1404
-CONECT 1396
-CONECT 1397 1396 1398 1414
-CONECT 1398 1397
-CONECT 1399 1396 1401 1400 1405
-CONECT 1399
-CONECT 1400 1399 1402 1406 1407
-CONECT 1400
-CONECT 1401 1399 1411 1412 1413
-CONECT 1401
-CONECT 1402 1400 1408 1409 1410
-CONECT 1402
-CONECT 1403 1395
-CONECT 1404 1396
-CONECT 1405 1399
-CONECT 1406 1400
-CONECT 1407 1400
-CONECT 1408 1402
-CONECT 1409 1402
-CONECT 1410 1402
-CONECT 1411 1401
-CONECT 1412 1401
-CONECT 1413 1401
-CONECT 1414 1415 1397 1423
-CONECT 1415 1414 1418 1416 1424
-CONECT 1415
-CONECT 1416 1415 1417 1431
-CONECT 1417 1416
-CONECT 1418 1415 1419 1425 1426
-CONECT 1418
-CONECT 1419 1418 1420 1427 1428
-CONECT 1419
-CONECT 1420 1419 1421 1422
-CONECT 1421 1420
-CONECT 1422 1420 1429 1430
-CONECT 1423 1414
-CONECT 1424 1415
-CONECT 1425 1418
-CONECT 1426 1418
-CONECT 1427 1419
-CONECT 1428 1419
-CONECT 1429 1422
-CONECT 1430 1422
-CONECT 1431 1432 1416 1439
-CONECT 1432 1431 1435 1433 1440
-CONECT 1432
-CONECT 1433 1432 1434 1443
-CONECT 1434 1433
-CONECT 1435 1432 1436 1441 1442
-CONECT 1435
-CONECT 1436 1435 1437 1438
-CONECT 1437 1436
-CONECT 1438 1436
-CONECT 1439 1431
-CONECT 1440 1432
-CONECT 1441 1435
-CONECT 1442 1435
-CONECT 1443 1444 1433 1454
-CONECT 1444 1443 1447 1445 1455
-CONECT 1444
-CONECT 1445 1444 1446 1463
-CONECT 1446 1445
-CONECT 1447 1444 1448 1456 1457
-CONECT 1447
-CONECT 1448 1447 1449 1450
-CONECT 1449 1448 1451 1458
-CONECT 1450 1448 1452 1459
-CONECT 1451 1449 1453 1460
-CONECT 1452 1450 1453 1461
-CONECT 1453 1451 1452 1462
-CONECT 1454 1443
-CONECT 1455 1444
-CONECT 1456 1447
-CONECT 1457 1447
-CONECT 1458 1449
-CONECT 1459 1450
-CONECT 1460 1451
-CONECT 1461 1452
-CONECT 1462 1453
-CONECT 1463 1464 1445 1471
-CONECT 1464 1463 1467 1465 1472
-CONECT 1464
-CONECT 1465 1464 1466 1477
-CONECT 1466 1465
-CONECT 1467 1464 1468 1473 1474
-CONECT 1467
-CONECT 1468 1467 1469 1470
-CONECT 1469 1468
-CONECT 1470 1468 1475 1476
-CONECT 1471 1463
-CONECT 1472 1464
-CONECT 1473 1467
-CONECT 1474 1467
-CONECT 1475 1470
-CONECT 1476 1470
-CONECT 1477 1478 1465 1484
-CONECT 1478 1477 1479 1481 1485
-CONECT 1478
-CONECT 1479 1478 1480 1491
-CONECT 1480 1479
-CONECT 1481 1478 1482 1483 1486
-CONECT 1481
-CONECT 1482 1481 1487
-CONECT 1483 1481 1488 1489 1490
-CONECT 1483
-CONECT 1484 1477
-CONECT 1485 1478
-CONECT 1486 1481
-CONECT 1487 1482
-CONECT 1488 1483
-CONECT 1489 1483
-CONECT 1490 1483
-CONECT 1491 1492 1479 1499
-CONECT 1492 1491 1495 1493 1500
-CONECT 1492
-CONECT 1493 1492 1494 1508
-CONECT 1494 1493
-CONECT 1495 1492 1496 1501 1502
-CONECT 1495
-CONECT 1496 1495 1497 1503 1504
-CONECT 1496
-CONECT 1497 1496 1498
-CONECT 1498 1497 1505 1506 1507
-CONECT 1498
-CONECT 1499 1491
-CONECT 1500 1492
-CONECT 1501 1495
-CONECT 1502 1495
-CONECT 1503 1496
-CONECT 1504 1496
-CONECT 1505 1498
-CONECT 1506 1498
-CONECT 1507 1498
-CONECT 1508 1509 1493 1519
-CONECT 1509 1508 1512 1510 1520
-CONECT 1509
-CONECT 1510 1509 1511 1528
-CONECT 1511 1510
-CONECT 1512 1509 1513 1521 1522
-CONECT 1512
-CONECT 1513 1512 1514 1515
-CONECT 1514 1513 1516 1523
-CONECT 1515 1513 1517 1524
-CONECT 1516 1514 1518 1525
-CONECT 1517 1515 1518 1526
-CONECT 1518 1516 1517 1527
-CONECT 1519 1508
-CONECT 1520 1509
-CONECT 1521 1512
-CONECT 1522 1512
-CONECT 1523 1514
-CONECT 1524 1515
-CONECT 1525 1516
-CONECT 1526 1517
-CONECT 1527 1518
-CONECT 1528 1529 1510 1535
-CONECT 1529 1528 1530 1532 1536
-CONECT 1529
-CONECT 1530 1529 1531 1542
-CONECT 1531 1530
-CONECT 1532 1529 1533 1534 1537
-CONECT 1532
-CONECT 1533 1532 1538
-CONECT 1534 1532 1539 1540 1541
-CONECT 1534
-CONECT 1535 1528
-CONECT 1536 1529
-CONECT 1537 1532
-CONECT 1538 1533
-CONECT 1539 1534
-CONECT 1540 1534
-CONECT 1541 1534
-CONECT 1542 1543 1530 1550
-CONECT 1543 1542 1546 1544 1551
-CONECT 1543
-CONECT 1544 1543 1545 1556
-CONECT 1545 1544
-CONECT 1546 1543 1547 1552 1553
-CONECT 1546
-CONECT 1547 1546 1548 1549
-CONECT 1548 1547
-CONECT 1549 1547 1554 1555
-CONECT 1550 1542
-CONECT 1551 1543
-CONECT 1552 1546
-CONECT 1553 1546
-CONECT 1554 1549
-CONECT 1555 1549
-CONECT 1556 1557 1544 1562
-CONECT 1557 1556 1560 1558 1563
-CONECT 1557
-CONECT 1558 1557 1559 1567
-CONECT 1559 1558
-CONECT 1560 1557 1561 1564 1565
-CONECT 1560
-CONECT 1561 1560 1566
-CONECT 1562 1556
-CONECT 1563 1557
-CONECT 1564 1560
-CONECT 1565 1560
-CONECT 1566 1561
-CONECT 1567 1568 1558 1579
-CONECT 1568 1567 1571 1569 1580
-CONECT 1568
-CONECT 1569 1568 1570 1588
-CONECT 1570 1569
-CONECT 1571 1568 1572 1581 1582
-CONECT 1571
-CONECT 1572 1571 1573 1574
-CONECT 1573 1572 1575 1583
-CONECT 1574 1572 1576 1584
-CONECT 1575 1573 1577 1585
-CONECT 1576 1574 1577 1586
-CONECT 1577 1575 1576 1578
-CONECT 1578 1577 1587
-CONECT 1579 1567
-CONECT 1580 1568
-CONECT 1581 1571
-CONECT 1582 1571
-CONECT 1583 1573
-CONECT 1584 1574
-CONECT 1585 1575
-CONECT 1586 1576
-CONECT 1587 1578
-CONECT 1588 1589 1569 1596
-CONECT 1589 1588 1592 1590 1597
-CONECT 1589
-CONECT 1590 1589 1591 1607
-CONECT 1591 1590
-CONECT 1592 1589 1594 1593 1598
-CONECT 1592
-CONECT 1593 1592 1595 1599 1600
-CONECT 1593
-CONECT 1594 1592 1601 1602 1603
-CONECT 1594
-CONECT 1595 1593 1604 1605 1606
-CONECT 1595
-CONECT 1596 1588
-CONECT 1597 1589
-CONECT 1598 1592
-CONECT 1599 1593
-CONECT 1600 1593
-CONECT 1601 1594
-CONECT 1602 1594
-CONECT 1603 1594
-CONECT 1604 1595
-CONECT 1605 1595
-CONECT 1606 1595
-CONECT 1607 1608 1590 1619
-CONECT 1608 1607 1611 1609 1620
-CONECT 1608
-CONECT 1609 1608 1610 1628
-CONECT 1610 1609
-CONECT 1611 1608 1612 1621 1622
-CONECT 1611
-CONECT 1612 1611 1613 1614
-CONECT 1613 1612 1615 1623
-CONECT 1614 1612 1616 1624
-CONECT 1615 1613 1617 1625
-CONECT 1616 1614 1617 1626
-CONECT 1617 1615 1616 1618
-CONECT 1618 1617 1627
-CONECT 1619 1607
-CONECT 1620 1608
-CONECT 1621 1611
-CONECT 1622 1611
-CONECT 1623 1613
-CONECT 1624 1614
-CONECT 1625 1615
-CONECT 1626 1616
-CONECT 1627 1618
-CONECT 1628 1629 1609 1636
-CONECT 1629 1628 1632 1630 1637
-CONECT 1629
-CONECT 1630 1629 1631 1642
-CONECT 1631 1630
-CONECT 1632 1629 1633 1638 1639
-CONECT 1632
-CONECT 1633 1632 1634 1635
-CONECT 1634 1633
-CONECT 1635 1633 1640 1641
-CONECT 1636 1628
-CONECT 1637 1629
-CONECT 1638 1632
-CONECT 1639 1632
-CONECT 1640 1635
-CONECT 1641 1635
-CONECT 1642 1643 1630 1651
-CONECT 1643 1642 1646 1644 1652
-CONECT 1643
-CONECT 1644 1643 1645 1664
-CONECT 1645 1644
-CONECT 1646 1643 1647 1653 1654
-CONECT 1646
-CONECT 1647 1646 1648 1655 1656
-CONECT 1647
-CONECT 1648 1647 1649 1657 1658
-CONECT 1648
-CONECT 1649 1648 1650 1659 1660
-CONECT 1649
-CONECT 1650 1649 1661 1662 1663
-CONECT 1650
-CONECT 1651 1642
-CONECT 1652 1643
-CONECT 1653 1646
-CONECT 1654 1646
-CONECT 1655 1647
-CONECT 1656 1647
-CONECT 1657 1648
-CONECT 1658 1648
-CONECT 1659 1649
-CONECT 1660 1649
-CONECT 1661 1650
-CONECT 1662 1650
-CONECT 1663 1650
-CONECT 1664 1670 1665 1644
-CONECT 1665 1664 1668 1666 1671
-CONECT 1665
-CONECT 1666 1665 1667 1678
-CONECT 1667 1666
-CONECT 1668 1665 1669 1672 1673
-CONECT 1668
-CONECT 1669 1668 1670 1674 1675
-CONECT 1669
-CONECT 1670 1664 1669 1676 1677
-CONECT 1670
-CONECT 1671 1665
-CONECT 1672 1668
-CONECT 1673 1668
-CONECT 1674 1669
-CONECT 1675 1669
-CONECT 1676 1670
-CONECT 1677 1670
-CONECT 1678 1679 1666 1682
-CONECT 1679 1678 1680 1683 1684
-CONECT 1679
-CONECT 1680 1679 1681 1685
-CONECT 1681 1680
-CONECT 1682 1678
-CONECT 1683 1679
-CONECT 1684 1679
-CONECT 1685 1686 1680 1693
-CONECT 1686 1685 1689 1687 1694
-CONECT 1686
-CONECT 1687 1686 1688 1697
-CONECT 1688 1687
-CONECT 1689 1686 1690 1695 1696
-CONECT 1689
-CONECT 1690 1689 1691 1692
-CONECT 1691 1690
-CONECT 1692 1690
-CONECT 1693 1685
-CONECT 1694 1686
-CONECT 1695 1689
-CONECT 1696 1689
-CONECT 1697 1698 1687 1705
-CONECT 1698 1697 1701 1699 1706
-CONECT 1698
-CONECT 1699 1698 1700 1709
-CONECT 1700 1699
-CONECT 1701 1698 1702 1707 1708
-CONECT 1701
-CONECT 1702 1701 1703 1704
-CONECT 1703 1702
-CONECT 1704 1702
-CONECT 1705 1697
-CONECT 1706 1698
-CONECT 1707 1701
-CONECT 1708 1701
-CONECT 1709 1710 1699 1717
-CONECT 1710 1709 1713 1711 1718
-CONECT 1710
-CONECT 1711 1710 1712 1728
-CONECT 1712 1711
-CONECT 1713 1710 1715 1714 1719
-CONECT 1713
-CONECT 1714 1713 1716 1720 1721
-CONECT 1714
-CONECT 1715 1713 1722 1723 1724
-CONECT 1715
-CONECT 1716 1714 1725 1726 1727
-CONECT 1716
-CONECT 1717 1709
-CONECT 1718 1710
-CONECT 1719 1713
-CONECT 1720 1714
-CONECT 1721 1714
-CONECT 1722 1715
-CONECT 1723 1715
-CONECT 1724 1715
-CONECT 1725 1716
-CONECT 1726 1716
-CONECT 1727 1716
-CONECT 1728 1729 1711 1735
-CONECT 1729 1728 1732 1730 1736
-CONECT 1729
-CONECT 1730 1729 1731 1744
-CONECT 1731 1730
-CONECT 1732 1729 1733 1734 1737
-CONECT 1732
-CONECT 1733 1732 1738 1739 1740
-CONECT 1733
-CONECT 1734 1732 1741 1742 1743
-CONECT 1734
-CONECT 1735 1728
-CONECT 1736 1729
-CONECT 1737 1732
-CONECT 1738 1733
-CONECT 1739 1733
-CONECT 1740 1733
-CONECT 1741 1734
-CONECT 1742 1734
-CONECT 1743 1734
-CONECT 1744 1745 1730 1752
-CONECT 1745 1744 1748 1746 1753
-CONECT 1745
-CONECT 1746 1745 1747 1763
-CONECT 1747 1746
-CONECT 1748 1745 1749 1754 1755
-CONECT 1748
-CONECT 1749 1748 1750 1751 1756
-CONECT 1749
-CONECT 1750 1749 1757 1758 1759
-CONECT 1750
-CONECT 1751 1749 1760 1761 1762
-CONECT 1751
-CONECT 1752 1744
-CONECT 1753 1745
-CONECT 1754 1748
-CONECT 1755 1748
-CONECT 1756 1749
-CONECT 1757 1750
-CONECT 1758 1750
-CONECT 1759 1750
-CONECT 1760 1751
-CONECT 1761 1751
-CONECT 1762 1751
-CONECT 1763 1764 1746 1771
-CONECT 1764 1763 1767 1765 1772
-CONECT 1764
-CONECT 1765 1764 1766 1780
-CONECT 1766 1765
-CONECT 1767 1764 1768 1773 1774
-CONECT 1767
-CONECT 1768 1767 1769 1775 1776
-CONECT 1768
-CONECT 1769 1768 1770
-CONECT 1770 1769 1777 1778 1779
-CONECT 1770
-CONECT 1771 1763
-CONECT 1772 1764
-CONECT 1773 1767
-CONECT 1774 1767
-CONECT 1775 1768
-CONECT 1776 1768
-CONECT 1777 1770
-CONECT 1778 1770
-CONECT 1779 1770
-CONECT 1780 1781 1765 1785
-CONECT 1781 1780 1784 1782 1786
-CONECT 1781
-CONECT 1782 1781 1783 1790
-CONECT 1783 1782
-CONECT 1784 1781 1787 1788 1789
-CONECT 1784
-CONECT 1785 1780
-CONECT 1786 1781
-CONECT 1787 1784
-CONECT 1788 1784
-CONECT 1789 1784
-CONECT 1790 1791 1782 1799
-CONECT 1791 1790 1794 1792 1800
-CONECT 1791
-CONECT 1792 1791 1793 1805
-CONECT 1793 1792
-CONECT 1794 1791 1795 1801 1802
-CONECT 1794
-CONECT 1795 1794 1796 1803 1804
-CONECT 1795
-CONECT 1796 1795 1797 1798
-CONECT 1797 1796
-CONECT 1798 1796
-CONECT 1799 1790
-CONECT 1800 1791
-CONECT 1801 1794
-CONECT 1802 1794
-CONECT 1803 1795
-CONECT 1804 1795
-CONECT 1805 1806 1792 1810
-CONECT 1806 1805 1809 1807 1811
-CONECT 1806
-CONECT 1807 1806 1808 1815
-CONECT 1808 1807
-CONECT 1809 1806 1812 1813 1814
-CONECT 1809
-CONECT 1810 1805
-CONECT 1811 1806
-CONECT 1812 1809
-CONECT 1813 1809
-CONECT 1814 1809
-CONECT 1815 1816 1807 1823
-CONECT 1816 1815 1819 1817 1824
-CONECT 1816
-CONECT 1817 1816 1818 1834
-CONECT 1818 1817
-CONECT 1819 1816 1820 1825 1826
-CONECT 1819
-CONECT 1820 1819 1821 1822 1827
-CONECT 1820
-CONECT 1821 1820 1828 1829 1830
-CONECT 1821
-CONECT 1822 1820 1831 1832 1833
-CONECT 1822
-CONECT 1823 1815
-CONECT 1824 1816
-CONECT 1825 1819
-CONECT 1826 1819
-CONECT 1827 1820
-CONECT 1828 1821
-CONECT 1829 1821
-CONECT 1830 1821
-CONECT 1831 1822
-CONECT 1832 1822
-CONECT 1833 1822
-CONECT 1834 1835 1817 1843
-CONECT 1835 1834 1838 1836 1844
-CONECT 1835
-CONECT 1836 1835 1837 1849
-CONECT 1837 1836
-CONECT 1838 1835 1839 1845 1846
-CONECT 1838
-CONECT 1839 1838 1840 1847 1848
-CONECT 1839
-CONECT 1840 1839 1841 1842
-CONECT 1841 1840
-CONECT 1842 1840
-CONECT 1843 1834
-CONECT 1844 1835
-CONECT 1845 1838
-CONECT 1846 1838
-CONECT 1847 1839
-CONECT 1848 1839
-CONECT 1849 1850 1836 1858
-CONECT 1850 1849 1853 1851 1859
-CONECT 1850
-CONECT 1851 1850 1852 1871
-CONECT 1852 1851
-CONECT 1853 1850 1854 1860 1861
-CONECT 1853
-CONECT 1854 1853 1855 1862 1863
-CONECT 1854
-CONECT 1855 1854 1856 1864 1865
-CONECT 1855
-CONECT 1856 1855 1857 1866 1867
-CONECT 1856
-CONECT 1857 1856 1868 1869 1870
-CONECT 1857
-CONECT 1858 1849
-CONECT 1859 1850
-CONECT 1860 1853
-CONECT 1861 1853
-CONECT 1862 1854
-CONECT 1863 1854
-CONECT 1864 1855
-CONECT 1865 1855
-CONECT 1866 1856
-CONECT 1867 1856
-CONECT 1868 1857
-CONECT 1869 1857
-CONECT 1870 1857
-CONECT 1871 1872 1851 1879
-CONECT 1872 1871 1875 1873 1880
-CONECT 1872
-CONECT 1873 1872 1874 1890
-CONECT 1874 1873
-CONECT 1875 1872 1876 1881 1882
-CONECT 1875
-CONECT 1876 1875 1877 1878 1883
-CONECT 1876
-CONECT 1877 1876 1884 1885 1886
-CONECT 1877
-CONECT 1878 1876 1887 1888 1889
-CONECT 1878
-CONECT 1879 1871
-CONECT 1880 1872
-CONECT 1881 1875
-CONECT 1882 1875
-CONECT 1883 1876
-CONECT 1884 1877
-CONECT 1885 1877
-CONECT 1886 1877
-CONECT 1887 1878
-CONECT 1888 1878
-CONECT 1889 1878
-CONECT 1890 1891 1873 1901
-CONECT 1891 1890 1894 1892 1902
-CONECT 1891
-CONECT 1892 1891 1893 1910
-CONECT 1893 1892
-CONECT 1894 1891 1895 1903 1904
-CONECT 1894
-CONECT 1895 1894 1896 1897
-CONECT 1896 1895 1898 1905
-CONECT 1897 1895 1899 1906
-CONECT 1898 1896 1900 1907
-CONECT 1899 1897 1900 1908
-CONECT 1900 1898 1899 1909
-CONECT 1901 1890
-CONECT 1902 1891
-CONECT 1903 1894
-CONECT 1904 1894
-CONECT 1905 1896
-CONECT 1906 1897
-CONECT 1907 1898
-CONECT 1908 1899
-CONECT 1909 1900
-CONECT 1910 1911 1892 1918
-CONECT 1911 1910 1914 1912 1919
-CONECT 1911
-CONECT 1912 1911 1913 1929
-CONECT 1913 1912
-CONECT 1914 1911 1915 1920 1921
-CONECT 1914
-CONECT 1915 1914 1916 1917 1922
-CONECT 1915
-CONECT 1916 1915 1923 1924 1925
-CONECT 1916
-CONECT 1917 1915 1926 1927 1928
-CONECT 1917
-CONECT 1918 1910
-CONECT 1919 1911
-CONECT 1920 1914
-CONECT 1921 1914
-CONECT 1922 1915
-CONECT 1923 1916
-CONECT 1924 1916
-CONECT 1925 1916
-CONECT 1926 1917
-CONECT 1927 1917
-CONECT 1928 1917
-CONECT 1929 1930 1912 1938
-CONECT 1930 1929 1933 1931 1939
-CONECT 1930
-CONECT 1931 1930 1932 1946
-CONECT 1932 1931
-CONECT 1933 1930 1934 1940 1941
-CONECT 1933
-CONECT 1934 1933 1935 1942 1943
-CONECT 1934
-CONECT 1935 1934 1936 1937
-CONECT 1936 1935
-CONECT 1937 1935 1944 1945
-CONECT 1938 1929
-CONECT 1939 1930
-CONECT 1940 1933
-CONECT 1941 1933
-CONECT 1942 1934
-CONECT 1943 1934
-CONECT 1944 1937
-CONECT 1945 1937
-CONECT 1946 1947 1931 1955
-CONECT 1947 1946 1950 1948 1956
-CONECT 1947
-CONECT 1948 1947 1949 1968
-CONECT 1949 1948
-CONECT 1950 1947 1951 1957 1958
-CONECT 1950
-CONECT 1951 1950 1952 1959 1960
-CONECT 1951
-CONECT 1952 1951 1953 1961 1962
-CONECT 1952
-CONECT 1953 1952 1954 1963 1964
-CONECT 1953
-CONECT 1954 1953 1965 1966 1967
-CONECT 1954
-CONECT 1955 1946
-CONECT 1956 1947
-CONECT 1957 1950
-CONECT 1958 1950
-CONECT 1959 1951
-CONECT 1960 1951
-CONECT 1961 1952
-CONECT 1962 1952
-CONECT 1963 1953
-CONECT 1964 1953
-CONECT 1965 1954
-CONECT 1966 1954
-CONECT 1967 1954
-CONECT 1968 1969 1948 1976
-CONECT 1969 1968 1972 1970 1977
-CONECT 1969
-CONECT 1970 1969 1971 1987
-CONECT 1971 1970
-CONECT 1972 1969 1974 1973 1978
-CONECT 1972
-CONECT 1973 1972 1975 1979 1980
-CONECT 1973
-CONECT 1974 1972 1981 1982 1983
-CONECT 1974
-CONECT 1975 1973 1984 1985 1986
-CONECT 1975
-CONECT 1976 1968
-CONECT 1977 1969
-CONECT 1978 1972
-CONECT 1979 1973
-CONECT 1980 1973
-CONECT 1981 1974
-CONECT 1982 1974
-CONECT 1983 1974
-CONECT 1984 1975
-CONECT 1985 1975
-CONECT 1986 1975
-CONECT 1987 1988 1970 1995
-CONECT 1988 1987 1991 1989 1996
-CONECT 1988
-CONECT 1989 1988 1990 2001
-CONECT 1990 1989
-CONECT 1991 1988 1992 1997 1998
-CONECT 1991
-CONECT 1992 1991 1993 1994
-CONECT 1993 1992
-CONECT 1994 1992 1999 2000
-CONECT 1995 1987
-CONECT 1996 1988
-CONECT 1997 1991
-CONECT 1998 1991
-CONECT 1999 1994
-CONECT 2000 1994
-CONECT 2001 2002 1989 2010
-CONECT 2002 2001 2005 2003 2011
-CONECT 2002
-CONECT 2003 2002 2004 2016
-CONECT 2004 2003
-CONECT 2005 2002 2006 2012 2013
-CONECT 2005
-CONECT 2006 2005 2007 2014 2015
-CONECT 2006
-CONECT 2007 2006 2008 2009
-CONECT 2008 2007
-CONECT 2009 2007
-CONECT 2010 2001
-CONECT 2011 2002
-CONECT 2012 2005
-CONECT 2013 2005
-CONECT 2014 2006
-CONECT 2015 2006
-CONECT 2016 2017 2003 2034
-CONECT 2017 2016 2020 2018 2024
-CONECT 2017
-CONECT 2018 2017 2019
-CONECT 2019 2018
-CONECT 2020 2017 2021 2025 2026
-CONECT 2020
-CONECT 2021 2020 2022 2023 2027
-CONECT 2021
-CONECT 2022 2021 2028 2029 2030
-CONECT 2022
-CONECT 2023 2021 2031 2032 2033
-CONECT 2023
-CONECT 2024 2017
-CONECT 2025 2020
-CONECT 2026 2020
-CONECT 2027 2021
-CONECT 2028 2022
-CONECT 2029 2022
-CONECT 2030 2022
-CONECT 2031 2023
-CONECT 2032 2023
-CONECT 2033 2023
-CONECT 2034 2016
-MASTER 0 0 0 0 0 0 0 0 2034 0 2034 0
-END
diff --git a/input_files/BRD4/pdb/Alprazolam.pdb b/input_files/BRD4/pdb/Alprazolam.pdb
deleted file mode 100644
index c6375b7..0000000
--- a/input_files/BRD4/pdb/Alprazolam.pdb
+++ /dev/null
@@ -1,81 +0,0 @@
-COMPND 08H
-AUTHOR GENERATED BY OPEN BABEL 2.3.2
-ATOM 1 CAS 08H A 1 2.129 -0.987 13.159 1.00 0.00 C
-ATOM 2 CAJ 08H A 1 2.379 0.288 13.691 1.00 0.00 C
-ATOM 3 CAP 08H A 1 2.987 1.231 12.872 1.00 0.00 C
-ATOM 4 ClAB 08H A 1 3.318 2.830 13.483 1.00 0.00 Cl
-ATOM 5 CAH 08H A 1 3.326 0.988 11.535 1.00 0.00 C
-ATOM 6 CAI 08H A 1 3.065 -0.291 11.012 1.00 0.00 C
-ATOM 7 CAU 08H A 1 2.460 -1.245 11.820 1.00 0.00 C
-ATOM 8 NAV 08H A 1 2.261 -2.464 11.189 1.00 0.00 N
-ATOM 9 CAR 08H A 1 1.861 -2.775 9.927 1.00 0.00 C
-ATOM 10 CAA 08H A 1 1.431 -1.817 8.800 1.00 0.00 C
-ATOM 11 NAM 08H A 1 1.834 -4.102 9.785 1.00 0.00 N
-ATOM 12 NAN 08H A 1 2.233 -4.644 10.878 1.00 0.00 N
-ATOM 13 CAT 08H A 1 2.494 -3.652 11.760 1.00 0.00 C
-ATOM 14 CAK 08H A 1 2.890 -3.819 13.194 1.00 0.00 C
-ATOM 15 NAL 08H A 1 1.747 -3.249 13.957 1.00 0.00 N
-ATOM 16 CAO 08H A 1 1.506 -1.922 14.044 1.00 0.00 C
-ATOM 17 CAQ 08H A 1 0.349 -1.556 14.826 1.00 0.00 C
-ATOM 18 CAF 08H A 1 -0.393 -0.417 14.525 1.00 0.00 C
-ATOM 19 CAD 08H A 1 -1.557 -0.093 15.224 1.00 0.00 C
-ATOM 20 CAC 08H A 1 -2.000 -0.877 16.286 1.00 0.00 C
-ATOM 21 CAE 08H A 1 -1.258 -1.999 16.598 1.00 0.00 C
-ATOM 22 CAG 08H A 1 -0.105 -2.325 15.890 1.00 0.00 C
-ATOM 23 H 08H A 1 2.119 0.518 14.663 1.00 0.00 H
-ATOM 24 H1 08H A 1 3.754 1.724 10.952 1.00 0.00 H
-ATOM 25 H2 08H A 1 3.320 -0.518 10.038 1.00 0.00 H
-ATOM 26 H3 08H A 1 1.176 -2.383 7.929 1.00 0.00 H
-ATOM 27 H4 08H A 1 2.237 -1.152 8.570 1.00 0.00 H
-ATOM 28 H5 08H A 1 0.581 -1.250 9.119 1.00 0.00 H
-ATOM 29 H6 08H A 1 3.792 -3.282 13.404 1.00 0.00 H
-ATOM 30 H7 08H A 1 3.085 -4.840 13.449 1.00 0.00 H
-ATOM 31 H8 08H A 1 1.858 -3.577 14.916 1.00 0.00 H
-ATOM 32 H9 08H A 1 2.320 -1.598 14.658 1.00 0.00 H
-ATOM 33 H10 08H A 1 -0.074 0.204 13.765 1.00 0.00 H
-ATOM 34 H11 08H A 1 -2.098 0.742 14.949 1.00 0.00 H
-ATOM 35 H12 08H A 1 -2.849 -0.630 16.818 1.00 0.00 H
-ATOM 36 H13 08H A 1 -1.565 -2.608 17.372 1.00 0.00 H
-ATOM 37 H14 08H A 1 0.429 -3.164 16.164 1.00 0.00 H
-CONECT 1 2 7 16
-CONECT 2 1 3 23
-CONECT 3 2 4 5
-CONECT 4 3
-CONECT 5 3 6 24
-CONECT 6 5 7 25
-CONECT 7 1 6 8
-CONECT 8 7 9 13
-CONECT 9 8 10 11
-CONECT 10 9 26 27 28
-CONECT 10
-CONECT 11 9 12
-CONECT 12 11 13
-CONECT 13 8 12 14
-CONECT 14 13 15 29 30
-CONECT 14
-CONECT 15 14 16 31
-CONECT 16 1 15 17 32
-CONECT 16
-CONECT 17 16 18 22
-CONECT 18 17 19 33
-CONECT 19 18 20 34
-CONECT 20 19 21 35
-CONECT 21 20 22 36
-CONECT 22 17 21 37
-CONECT 23 2
-CONECT 24 5
-CONECT 25 6
-CONECT 26 10
-CONECT 27 10
-CONECT 28 10
-CONECT 29 14
-CONECT 30 14
-CONECT 31 15
-CONECT 32 16
-CONECT 33 18
-CONECT 34 19
-CONECT 35 20
-CONECT 36 21
-CONECT 37 22
-MASTER 0 0 0 0 0 0 0 0 37 0 37 0
-END
diff --git a/input_files/BRD4/pdb/BRD4.pdb b/input_files/BRD4/pdb/BRD4.pdb
new file mode 100644
index 0000000..f3275e5
--- /dev/null
+++ b/input_files/BRD4/pdb/BRD4.pdb
@@ -0,0 +1,4073 @@
+REMARK apo BRD4
+ATOM 1 N ASN 1 16.219 -1.590 8.755 1.00 0.00 N
+ATOM 2 H1 ASN 1 16.601 -2.522 8.673 1.00 0.00 H
+ATOM 3 H2 ASN 1 16.971 -0.916 8.737 1.00 0.00 H
+ATOM 4 H3 ASN 1 15.715 -1.508 9.626 1.00 0.00 H
+ATOM 5 CA ASN 1 15.311 -1.336 7.642 1.00 0.00 C
+ATOM 6 HA ASN 1 14.502 -2.066 7.663 1.00 0.00 H
+ATOM 7 CB ASN 1 14.705 0.069 7.723 1.00 0.00 C
+ATOM 8 HB2 ASN 1 15.487 0.827 7.771 1.00 0.00 H
+ATOM 9 HB3 ASN 1 14.110 0.217 6.822 1.00 0.00 H
+ATOM 10 CG ASN 1 13.811 0.226 8.919 1.00 0.00 C
+ATOM 11 OD1 ASN 1 12.970 -0.625 9.176 1.00 0.00 O
+ATOM 12 ND2 ASN 1 14.016 1.283 9.677 1.00 0.00 N
+ATOM 13 HD21 ASN 1 14.735 1.949 9.431 1.00 0.00 H
+ATOM 14 HD22 ASN 1 13.454 1.428 10.504 1.00 0.00 H
+ATOM 15 C ASN 1 16.009 -1.498 6.303 1.00 0.00 C
+ATOM 16 O ASN 1 17.173 -1.086 6.157 1.00 0.00 O
+ATOM 17 N PRO 2 15.312 -2.080 5.317 1.00 0.00 N
+ATOM 18 CD PRO 2 13.937 -2.613 5.413 1.00 0.00 C
+ATOM 19 HD2 PRO 2 13.276 -1.825 5.774 1.00 0.00 H
+ATOM 20 HD3 PRO 2 13.928 -3.445 6.117 1.00 0.00 H
+ATOM 21 CG PRO 2 13.607 -3.047 4.001 1.00 0.00 C
+ATOM 22 HG2 PRO 2 12.982 -2.294 3.521 1.00 0.00 H
+ATOM 23 HG3 PRO 2 13.076 -3.999 4.023 1.00 0.00 H
+ATOM 24 CB PRO 2 14.926 -3.187 3.307 1.00 0.00 C
+ATOM 25 HB2 PRO 2 14.738 -2.915 2.268 1.00 0.00 H
+ATOM 26 HB3 PRO 2 15.404 -4.166 3.345 1.00 0.00 H
+ATOM 27 CA PRO 2 15.827 -2.140 3.963 1.00 0.00 C
+ATOM 28 HA PRO 2 16.894 -2.359 3.994 1.00 0.00 H
+ATOM 29 C PRO 2 15.603 -0.808 3.261 1.00 0.00 C
+ATOM 30 O PRO 2 14.846 0.034 3.749 1.00 0.00 O
+ATOM 31 N PRO 3 16.245 -0.618 2.106 1.00 0.00 N
+ATOM 32 CD PRO 3 17.227 -1.504 1.459 1.00 0.00 C
+ATOM 33 HD2 PRO 3 16.725 -2.397 1.086 1.00 0.00 H
+ATOM 34 HD3 PRO 3 17.991 -1.792 2.181 1.00 0.00 H
+ATOM 35 CG PRO 3 17.777 -0.648 0.354 1.00 0.00 C
+ATOM 36 HG2 PRO 3 18.095 -1.269 -0.483 1.00 0.00 H
+ATOM 37 HG3 PRO 3 18.623 -0.063 0.714 1.00 0.00 H
+ATOM 38 CB PRO 3 16.633 0.244 -0.029 1.00 0.00 C
+ATOM 39 HB2 PRO 3 16.032 -0.353 -0.715 1.00 0.00 H
+ATOM 40 HB3 PRO 3 16.895 1.189 -0.504 1.00 0.00 H
+ATOM 41 CA PRO 3 15.848 0.506 1.257 1.00 0.00 C
+ATOM 42 HA PRO 3 16.075 1.444 1.764 1.00 0.00 H
+ATOM 43 C PRO 3 14.348 0.428 0.980 1.00 0.00 C
+ATOM 44 O PRO 3 13.816 -0.672 0.901 1.00 0.00 O
+ATOM 45 N PRO 4 13.638 1.574 0.888 1.00 0.00 N
+ATOM 46 CD PRO 4 14.157 2.954 1.018 1.00 0.00 C
+ATOM 47 HD2 PRO 4 15.041 3.074 0.392 1.00 0.00 H
+ATOM 48 HD3 PRO 4 14.419 3.151 2.058 1.00 0.00 H
+ATOM 49 CG PRO 4 13.002 3.791 0.550 1.00 0.00 C
+ATOM 50 HG2 PRO 4 13.113 4.006 -0.513 1.00 0.00 H
+ATOM 51 HG3 PRO 4 12.978 4.727 1.108 1.00 0.00 H
+ATOM 52 CB PRO 4 11.782 2.982 0.817 1.00 0.00 C
+ATOM 53 HB2 PRO 4 11.009 3.255 0.098 1.00 0.00 H
+ATOM 54 HB3 PRO 4 11.395 3.101 1.829 1.00 0.00 H
+ATOM 55 CA PRO 4 12.214 1.532 0.591 1.00 0.00 C
+ATOM 56 HA PRO 4 11.743 0.843 1.292 1.00 0.00 H
+ATOM 57 C PRO 4 11.930 1.073 -0.844 1.00 0.00 C
+ATOM 58 O PRO 4 12.845 1.026 -1.664 1.00 0.00 O
+ATOM 59 N PRO 5 10.684 0.689 -1.142 1.00 0.00 N
+ATOM 60 CD PRO 5 9.480 0.599 -0.281 1.00 0.00 C
+ATOM 61 HD2 PRO 5 9.020 1.581 -0.173 1.00 0.00 H
+ATOM 62 HD3 PRO 5 9.749 0.214 0.703 1.00 0.00 H
+ATOM 63 CG PRO 5 8.622 -0.356 -1.053 1.00 0.00 C
+ATOM 64 HG2 PRO 5 7.571 -0.201 -0.809 1.00 0.00 H
+ATOM 65 HG3 PRO 5 8.900 -1.384 -0.822 1.00 0.00 H
+ATOM 66 CB PRO 5 8.905 -0.034 -2.498 1.00 0.00 C
+ATOM 67 HB2 PRO 5 8.282 0.828 -2.736 1.00 0.00 H
+ATOM 68 HB3 PRO 5 8.711 -0.831 -3.216 1.00 0.00 H
+ATOM 69 CA PRO 5 10.392 0.365 -2.546 1.00 0.00 C
+ATOM 70 HA PRO 5 11.057 -0.430 -2.882 1.00 0.00 H
+ATOM 71 C PRO 5 10.608 1.618 -3.418 1.00 0.00 C
+ATOM 72 O PRO 5 10.410 2.745 -2.945 1.00 0.00 O
+ATOM 73 N GLU 6 11.005 1.434 -4.669 1.00 0.00 N
+ATOM 74 H GLU 6 11.150 0.505 -5.038 1.00 0.00 H
+ATOM 75 CA GLU 6 11.226 2.621 -5.499 1.00 0.00 C
+ATOM 76 HA GLU 6 11.788 3.353 -4.918 1.00 0.00 H
+ATOM 77 CB GLU 6 11.993 2.316 -6.763 1.00 0.00 C
+ATOM 78 HB2 GLU 6 12.149 3.253 -7.298 1.00 0.00 H
+ATOM 79 HB3 GLU 6 12.958 1.895 -6.480 1.00 0.00 H
+ATOM 80 CG GLU 6 11.262 1.343 -7.655 1.00 0.00 C
+ATOM 81 HG2 GLU 6 11.114 0.415 -7.104 1.00 0.00 H
+ATOM 82 HG3 GLU 6 10.293 1.777 -7.902 1.00 0.00 H
+ATOM 83 CD GLU 6 12.032 1.053 -8.942 1.00 0.00 C
+ATOM 84 OE1 GLU 6 13.284 0.969 -8.908 1.00 0.00 O
+ATOM 85 OE2 GLU 6 11.412 0.895 -10.020 1.00 0.00 O
+ATOM 86 C GLU 6 9.914 3.327 -5.862 1.00 0.00 C
+ATOM 87 O GLU 6 8.835 2.715 -5.953 1.00 0.00 O
+ATOM 88 N THR 7 10.019 4.636 -5.993 1.00 0.00 N
+ATOM 89 H THR 7 10.899 5.090 -5.796 1.00 0.00 H
+ATOM 90 CA THR 7 8.883 5.425 -6.417 1.00 0.00 C
+ATOM 91 HA THR 7 8.035 4.780 -6.647 1.00 0.00 H
+ATOM 92 CB THR 7 8.464 6.413 -5.322 1.00 0.00 C
+ATOM 93 HB THR 7 7.643 7.021 -5.702 1.00 0.00 H
+ATOM 94 CG2 THR 7 8.017 5.690 -4.058 1.00 0.00 C
+ATOM 95 HG21 THR 7 8.837 5.082 -3.677 1.00 0.00 H
+ATOM 96 HG22 THR 7 7.727 6.421 -3.304 1.00 0.00 H
+ATOM 97 HG23 THR 7 7.166 5.049 -4.287 1.00 0.00 H
+ATOM 98 OG1 THR 7 9.582 7.268 -5.025 1.00 0.00 O
+ATOM 99 HG1 THR 7 9.334 7.893 -4.340 1.00 0.00 H
+ATOM 100 C THR 7 9.212 6.183 -7.700 1.00 0.00 C
+ATOM 101 O THR 7 8.348 6.868 -8.237 1.00 0.00 O
+ATOM 102 N SER 8 10.452 6.019 -8.169 1.00 0.00 N
+ATOM 103 H SER 8 11.072 5.392 -7.676 1.00 0.00 H
+ATOM 104 CA SER 8 10.955 6.700 -9.357 1.00 0.00 C
+ATOM 105 HA SER 8 10.128 7.085 -9.954 1.00 0.00 H
+ATOM 106 CB SER 8 11.844 7.883 -8.925 1.00 0.00 C
+ATOM 107 HB2 SER 8 11.220 8.560 -8.341 1.00 0.00 H
+ATOM 108 HB3 SER 8 12.633 7.479 -8.291 1.00 0.00 H
+ATOM 109 OG SER 8 12.419 8.585 -9.999 1.00 0.00 O
+ATOM 110 HG SER 8 12.957 9.304 -9.660 1.00 0.00 H
+ATOM 111 C SER 8 11.824 5.717 -10.111 1.00 0.00 C
+ATOM 112 O SER 8 12.704 5.068 -9.543 1.00 0.00 O
+ATOM 113 N ASN 9 11.631 5.644 -11.429 1.00 0.00 N
+ATOM 114 H ASN 9 10.878 6.180 -11.836 1.00 0.00 H
+ATOM 115 CA ASN 9 12.461 4.823 -12.312 1.00 0.00 C
+ATOM 116 HA ASN 9 13.504 4.861 -11.998 1.00 0.00 H
+ATOM 117 CB ASN 9 11.987 3.382 -12.247 1.00 0.00 C
+ATOM 118 HB2 ASN 9 11.967 3.095 -11.196 1.00 0.00 H
+ATOM 119 HB3 ASN 9 10.982 3.306 -12.663 1.00 0.00 H
+ATOM 120 CG ASN 9 12.885 2.433 -12.987 1.00 0.00 C
+ATOM 121 OD1 ASN 9 13.513 2.791 -13.961 1.00 0.00 O
+ATOM 122 ND2 ASN 9 12.908 1.180 -12.512 1.00 0.00 N
+ATOM 123 HD21 ASN 9 12.354 0.936 -11.703 1.00 0.00 H
+ATOM 124 HD22 ASN 9 13.479 0.479 -12.963 1.00 0.00 H
+ATOM 125 C ASN 9 12.308 5.397 -13.707 1.00 0.00 C
+ATOM 126 O ASN 9 11.354 5.087 -14.409 1.00 0.00 O
+ATOM 127 N PRO 10 13.230 6.289 -14.095 1.00 0.00 N
+ATOM 128 CD PRO 10 14.317 6.902 -13.296 1.00 0.00 C
+ATOM 129 HD2 PRO 10 15.205 6.271 -13.333 1.00 0.00 H
+ATOM 130 HD3 PRO 10 13.996 7.016 -12.260 1.00 0.00 H
+ATOM 131 CG PRO 10 14.519 8.228 -13.985 1.00 0.00 C
+ATOM 132 HG2 PRO 10 15.542 8.576 -13.845 1.00 0.00 H
+ATOM 133 HG3 PRO 10 13.826 8.970 -13.589 1.00 0.00 H
+ATOM 134 CB PRO 10 14.233 7.946 -15.415 1.00 0.00 C
+ATOM 135 HB2 PRO 10 15.049 7.417 -15.907 1.00 0.00 H
+ATOM 136 HB3 PRO 10 13.994 8.848 -15.978 1.00 0.00 H
+ATOM 137 CA PRO 10 13.003 7.042 -15.332 1.00 0.00 C
+ATOM 138 HA PRO 10 12.093 7.624 -15.187 1.00 0.00 H
+ATOM 139 C PRO 10 12.862 6.189 -16.565 1.00 0.00 C
+ATOM 140 O PRO 10 12.240 6.642 -17.526 1.00 0.00 O
+ATOM 141 N ASN 11 13.494 5.017 -16.593 1.00 0.00 N
+ATOM 142 H ASN 11 14.047 4.722 -15.801 1.00 0.00 H
+ATOM 143 CA ASN 11 13.387 4.151 -17.779 1.00 0.00 C
+ATOM 144 HA ASN 11 13.231 4.766 -18.665 1.00 0.00 H
+ATOM 145 CB ASN 11 14.645 3.334 -17.973 1.00 0.00 C
+ATOM 146 HB2 ASN 11 14.966 3.028 -16.977 1.00 0.00 H
+ATOM 147 HB3 ASN 11 14.462 2.449 -18.583 1.00 0.00 H
+ATOM 148 CG ASN 11 15.745 4.135 -18.607 1.00 0.00 C
+ATOM 149 OD1 ASN 11 15.500 5.149 -19.295 1.00 0.00 O
+ATOM 150 ND2 ASN 11 16.966 3.669 -18.455 1.00 0.00 N
+ATOM 151 HD21 ASN 11 17.123 2.832 -17.913 1.00 0.00 H
+ATOM 152 HD22 ASN 11 17.746 4.149 -18.881 1.00 0.00 H
+ATOM 153 C ASN 11 12.157 3.241 -17.796 1.00 0.00 C
+ATOM 154 O ASN 11 11.913 2.563 -18.801 1.00 0.00 O
+ATOM 155 N LYS 12 11.366 3.248 -16.732 1.00 0.00 N
+ATOM 156 H LYS 12 11.634 3.789 -15.922 1.00 0.00 H
+ATOM 157 CA LYS 12 10.128 2.499 -16.703 1.00 0.00 C
+ATOM 158 HA LYS 12 10.256 1.530 -17.186 1.00 0.00 H
+ATOM 159 CB LYS 12 9.716 2.268 -15.237 1.00 0.00 C
+ATOM 160 HB2 LYS 12 10.519 1.712 -14.753 1.00 0.00 H
+ATOM 161 HB3 LYS 12 9.616 3.246 -14.765 1.00 0.00 H
+ATOM 162 CG LYS 12 8.413 1.502 -15.094 1.00 0.00 C
+ATOM 163 HG2 LYS 12 7.626 2.048 -15.615 1.00 0.00 H
+ATOM 164 HG3 LYS 12 8.533 0.518 -15.547 1.00 0.00 H
+ATOM 165 CD LYS 12 8.031 1.341 -13.616 1.00 0.00 C
+ATOM 166 HD2 LYS 12 8.906 0.977 -13.077 1.00 0.00 H
+ATOM 167 HD3 LYS 12 7.748 2.320 -13.230 1.00 0.00 H
+ATOM 168 CE LYS 12 6.872 0.364 -13.424 1.00 0.00 C
+ATOM 169 HE2 LYS 12 6.754 0.187 -12.355 1.00 0.00 H
+ATOM 170 HE3 LYS 12 7.664 1.095 -13.585 1.00 0.00 H
+ATOM 171 NZ LYS 12 5.586 0.888 -13.988 1.00 0.00 N
+ATOM 172 HZ1 LYS 12 5.134 0.163 -14.527 1.00 0.00 H
+ATOM 173 HZ2 LYS 12 5.778 1.680 -14.584 1.00 0.00 H
+ATOM 174 HZ3 LYS 12 4.979 1.174 -13.233 1.00 0.00 H
+ATOM 175 C LYS 12 9.068 3.334 -17.442 1.00 0.00 C
+ATOM 176 O LYS 12 8.818 4.482 -17.081 1.00 0.00 O
+ATOM 177 N PRO 13 8.431 2.770 -18.487 1.00 0.00 N
+ATOM 178 CD PRO 13 8.553 1.425 -19.065 1.00 0.00 C
+ATOM 179 HD2 PRO 13 8.448 0.673 -18.283 1.00 0.00 H
+ATOM 180 HD3 PRO 13 9.524 1.314 -19.548 1.00 0.00 H
+ATOM 181 CG PRO 13 7.408 1.397 -20.057 1.00 0.00 C
+ATOM 182 HG2 PRO 13 6.530 0.970 -19.571 1.00 0.00 H
+ATOM 183 HG3 PRO 13 7.691 0.775 -20.906 1.00 0.00 H
+ATOM 184 CB PRO 13 7.169 2.768 -20.475 1.00 0.00 C
+ATOM 185 HB2 PRO 13 6.119 2.862 -20.751 1.00 0.00 H
+ATOM 186 HB3 PRO 13 7.793 3.121 -21.296 1.00 0.00 H
+ATOM 187 CA PRO 13 7.452 3.592 -19.210 1.00 0.00 C
+ATOM 188 HA PRO 13 7.900 4.561 -19.432 1.00 0.00 H
+ATOM 189 C PRO 13 6.182 3.796 -18.365 1.00 0.00 C
+ATOM 190 O PRO 13 5.833 2.951 -17.535 1.00 0.00 O
+ATOM 191 N LYS 14 5.533 4.932 -18.595 1.00 0.00 N
+ATOM 192 H LYS 14 5.765 5.464 -19.422 1.00 0.00 H
+ATOM 193 CA LYS 14 4.497 5.442 -17.699 1.00 0.00 C
+ATOM 194 HA LYS 14 4.235 4.676 -16.969 1.00 0.00 H
+ATOM 195 CB LYS 14 4.990 6.693 -16.945 1.00 0.00 C
+ATOM 196 HB2 LYS 14 4.977 7.496 -17.682 1.00 0.00 H
+ATOM 197 HB3 LYS 14 4.233 6.886 -16.185 1.00 0.00 H
+ATOM 198 CG LYS 14 6.372 6.628 -16.285 1.00 0.00 C
+ATOM 199 HG2 LYS 14 7.118 6.564 -17.077 1.00 0.00 H
+ATOM 200 HG3 LYS 14 6.518 7.550 -15.723 1.00 0.00 H
+ATOM 201 CD LYS 14 6.521 5.433 -15.349 1.00 0.00 C
+ATOM 202 HD2 LYS 14 5.578 5.317 -14.815 1.00 0.00 H
+ATOM 203 HD3 LYS 14 6.697 4.553 -15.968 1.00 0.00 H
+ATOM 204 CE LYS 14 7.660 5.584 -14.344 1.00 0.00 C
+ATOM 205 HE2 LYS 14 7.337 6.269 -13.561 1.00 0.00 H
+ATOM 206 HE3 LYS 14 7.865 4.606 -13.909 1.00 0.00 H
+ATOM 207 NZ LYS 14 8.905 6.114 -14.989 1.00 0.00 N
+ATOM 208 HZ1 LYS 14 9.291 6.853 -14.419 1.00 0.00 H
+ATOM 209 HZ2 LYS 14 9.581 5.369 -15.078 1.00 0.00 H
+ATOM 210 HZ3 LYS 14 8.681 6.477 -15.905 1.00 0.00 H
+ATOM 211 C LYS 14 3.237 5.831 -18.473 1.00 0.00 C
+ATOM 212 O LYS 14 3.303 6.223 -19.641 1.00 0.00 O
+ATOM 213 N ARG 15 2.090 5.749 -17.812 1.00 0.00 N
+ATOM 214 H ARG 15 2.063 5.277 -16.920 1.00 0.00 H
+ATOM 215 CA ARG 15 0.867 6.331 -18.355 1.00 0.00 C
+ATOM 216 HA ARG 15 1.125 7.031 -19.150 1.00 0.00 H
+ATOM 217 CB ARG 15 -0.064 5.259 -18.930 1.00 0.00 C
+ATOM 218 HB2 ARG 15 -0.237 4.513 -18.154 1.00 0.00 H
+ATOM 219 HB3 ARG 15 -1.008 5.738 -19.189 1.00 0.00 H
+ATOM 220 CG ARG 15 0.507 4.592 -20.145 1.00 0.00 C
+ATOM 221 HG2 ARG 15 0.924 5.365 -20.790 1.00 0.00 H
+ATOM 222 HG3 ARG 15 1.303 3.922 -19.820 1.00 0.00 H
+ATOM 223 CD ARG 15 -0.536 3.803 -20.912 1.00 0.00 C
+ATOM 224 HD2 ARG 15 -1.346 4.463 -21.223 1.00 0.00 H
+ATOM 225 HD3 ARG 15 -0.082 3.346 -21.791 1.00 0.00 H
+ATOM 226 NE ARG 15 -1.089 2.751 -20.073 1.00 0.00 N
+ATOM 227 HE ARG 15 -0.805 2.729 -19.104 1.00 0.00 H
+ATOM 228 CZ ARG 15 -1.936 1.820 -20.483 1.00 0.00 C
+ATOM 229 NH1 ARG 15 -2.348 1.788 -21.740 1.00 0.00 N
+ATOM 230 HH11 ARG 15 -2.006 2.470 -22.401 1.00 0.00 H
+ATOM 231 HH12 ARG 15 -3.005 1.081 -22.038 1.00 0.00 H
+ATOM 232 NH2 ARG 15 -2.394 0.940 -19.608 1.00 0.00 N
+ATOM 233 HH21 ARG 15 -2.087 0.977 -18.647 1.00 0.00 H
+ATOM 234 HH22 ARG 15 -3.051 0.231 -19.901 1.00 0.00 H
+ATOM 235 C ARG 15 0.102 7.103 -17.284 1.00 0.00 C
+ATOM 236 O ARG 15 0.289 6.894 -16.075 1.00 0.00 O
+ATOM 237 N GLN 16 -0.718 8.032 -17.776 1.00 0.00 N
+ATOM 238 H GLN 16 -0.604 8.312 -18.740 1.00 0.00 H
+ATOM 239 CA GLN 16 -1.767 8.661 -16.993 1.00 0.00 C
+ATOM 240 HA GLN 16 -1.698 8.335 -15.955 1.00 0.00 H
+ATOM 241 CB GLN 16 -1.632 10.179 -17.037 1.00 0.00 C
+ATOM 242 HB2 GLN 16 -1.157 10.435 -17.984 1.00 0.00 H
+ATOM 243 HB3 GLN 16 -2.639 10.595 -17.012 1.00 0.00 H
+ATOM 244 CG GLN 16 -0.823 10.752 -15.897 1.00 0.00 C
+ATOM 245 HG2 GLN 16 -1.037 10.174 -14.998 1.00 0.00 H
+ATOM 246 HG3 GLN 16 0.239 10.678 -16.132 1.00 0.00 H
+ATOM 247 CD GLN 16 -1.159 12.201 -15.631 1.00 0.00 C
+ATOM 248 OE1 GLN 16 -1.731 12.531 -14.595 1.00 0.00 O
+ATOM 249 NE2 GLN 16 -0.818 13.070 -16.570 1.00 0.00 N
+ATOM 250 HE21 GLN 16 -0.353 12.751 -17.408 1.00 0.00 H
+ATOM 251 HE22 GLN 16 -1.023 14.052 -16.448 1.00 0.00 H
+ATOM 252 C GLN 16 -3.050 8.253 -17.689 1.00 0.00 C
+ATOM 253 O GLN 16 -3.284 8.647 -18.851 1.00 0.00 O
+ATOM 254 N THR 17 -3.837 7.420 -17.012 1.00 0.00 N
+ATOM 255 H THR 17 -3.560 7.132 -16.084 1.00 0.00 H
+ATOM 256 CA THR 17 -5.081 6.912 -17.563 1.00 0.00 C
+ATOM 257 HA THR 17 -5.319 7.331 -18.541 1.00 0.00 H
+ATOM 258 CB THR 17 -5.014 5.381 -17.688 1.00 0.00 C
+ATOM 259 HB THR 17 -5.926 5.021 -18.164 1.00 0.00 H
+ATOM 260 CG2 THR 17 -3.807 4.974 -18.528 1.00 0.00 C
+ATOM 261 HG21 THR 17 -2.895 5.333 -18.052 1.00 0.00 H
+ATOM 262 HG22 THR 17 -3.770 3.888 -18.609 1.00 0.00 H
+ATOM 263 HG23 THR 17 -3.893 5.410 -19.523 1.00 0.00 H
+ATOM 264 OG1 THR 17 -4.984 4.780 -16.383 1.00 0.00 O
+ATOM 265 HG1 THR 17 -5.860 4.456 -16.160 1.00 0.00 H
+ATOM 266 C THR 17 -6.223 7.212 -16.616 1.00 0.00 C
+ATOM 267 O THR 17 -5.984 7.489 -15.429 1.00 0.00 O
+ATOM 268 N ASN 18 -7.461 7.120 -17.103 1.00 0.00 N
+ATOM 269 H ASN 18 -7.604 6.864 -18.070 1.00 0.00 H
+ATOM 270 CA ASN 18 -8.619 7.390 -16.239 1.00 0.00 C
+ATOM 271 HA ASN 18 -8.448 8.333 -15.720 1.00 0.00 H
+ATOM 272 CB ASN 18 -9.947 7.487 -17.010 1.00 0.00 C
+ATOM 273 HB2 ASN 18 -10.694 7.844 -16.301 1.00 0.00 H
+ATOM 274 HB3 ASN 18 -9.855 8.200 -17.829 1.00 0.00 H
+ATOM 275 CG ASN 18 -10.410 6.158 -17.574 1.00 0.00 C
+ATOM 276 OD1 ASN 18 -9.746 5.557 -18.412 1.00 0.00 O
+ATOM 277 ND2 ASN 18 -11.583 5.715 -17.146 1.00 0.00 N
+ATOM 278 HD21 ASN 18 -12.107 6.248 -16.467 1.00 0.00 H
+ATOM 279 HD22 ASN 18 -11.953 4.844 -17.499 1.00 0.00 H
+ATOM 280 C ASN 18 -8.708 6.425 -15.071 1.00 0.00 C
+ATOM 281 O ASN 18 -9.061 6.841 -13.993 1.00 0.00 O
+ATOM 282 N GLN 19 -8.315 5.173 -15.254 1.00 0.00 N
+ATOM 283 H GLN 19 -8.014 4.863 -16.167 1.00 0.00 H
+ATOM 284 CA GLN 19 -8.320 4.240 -14.122 1.00 0.00 C
+ATOM 285 HA GLN 19 -9.271 4.311 -13.594 1.00 0.00 H
+ATOM 286 CB GLN 19 -8.135 2.811 -14.598 1.00 0.00 C
+ATOM 287 HB2 GLN 19 -7.230 2.777 -15.205 1.00 0.00 H
+ATOM 288 HB3 GLN 19 -8.006 2.181 -13.718 1.00 0.00 H
+ATOM 289 CG GLN 19 -9.312 2.304 -15.415 1.00 0.00 C
+ATOM 290 HG2 GLN 19 -10.213 2.447 -14.818 1.00 0.00 H
+ATOM 291 HG3 GLN 19 -9.400 2.867 -16.344 1.00 0.00 H
+ATOM 292 CD GLN 19 -9.183 0.841 -15.749 1.00 0.00 C
+ATOM 293 OE1 GLN 19 -8.069 0.318 -15.850 1.00 0.00 O
+ATOM 294 NE2 GLN 19 -10.330 0.166 -15.962 1.00 0.00 N
+ATOM 295 HE21 GLN 19 -11.218 0.641 -15.881 1.00 0.00 H
+ATOM 296 HE22 GLN 19 -10.302 -0.814 -16.203 1.00 0.00 H
+ATOM 297 C GLN 19 -7.279 4.596 -13.069 1.00 0.00 C
+ATOM 298 O GLN 19 -7.549 4.502 -11.870 1.00 0.00 O
+ATOM 299 N LEU 20 -6.095 5.020 -13.500 1.00 0.00 N
+ATOM 300 H LEU 20 -5.923 5.064 -14.494 1.00 0.00 H
+ATOM 301 CA LEU 20 -5.032 5.426 -12.576 1.00 0.00 C
+ATOM 302 HA LEU 20 -4.948 4.683 -11.783 1.00 0.00 H
+ATOM 303 CB LEU 20 -3.676 5.549 -13.277 1.00 0.00 C
+ATOM 304 HB2 LEU 20 -3.892 5.995 -14.248 1.00 0.00 H
+ATOM 305 HB3 LEU 20 -3.006 6.202 -12.718 1.00 0.00 H
+ATOM 306 CG LEU 20 -3.006 4.183 -13.480 1.00 0.00 C
+ATOM 307 HG LEU 20 -3.756 3.451 -13.780 1.00 0.00 H
+ATOM 308 CD1 LEU 20 -1.941 4.295 -14.567 1.00 0.00 C
+ATOM 309 HD11 LEU 20 -1.191 5.026 -14.267 1.00 0.00 H
+ATOM 310 HD12 LEU 20 -1.465 3.325 -14.711 1.00 0.00 H
+ATOM 311 HD13 LEU 20 -2.406 4.614 -15.500 1.00 0.00 H
+ATOM 312 CD2 LEU 20 -2.400 3.616 -12.204 1.00 0.00 C
+ATOM 313 HD21 LEU 20 -3.181 3.491 -11.455 1.00 0.00 H
+ATOM 314 HD22 LEU 20 -1.943 2.650 -12.417 1.00 0.00 H
+ATOM 315 HD23 LEU 20 -1.641 4.301 -11.826 1.00 0.00 H
+ATOM 316 C LEU 20 -5.432 6.694 -11.826 1.00 0.00 C
+ATOM 317 O LEU 20 -5.169 6.829 -10.646 1.00 0.00 O
+ATOM 318 N GLN 21 -6.084 7.616 -12.538 1.00 0.00 N
+ATOM 319 H GLN 21 -6.234 7.470 -13.526 1.00 0.00 H
+ATOM 320 CA GLN 21 -6.583 8.836 -11.902 1.00 0.00 C
+ATOM 321 HA GLN 21 -5.758 9.357 -11.416 1.00 0.00 H
+ATOM 322 CB GLN 21 -7.215 9.776 -12.933 1.00 0.00 C
+ATOM 323 HB2 GLN 21 -6.423 10.088 -13.614 1.00 0.00 H
+ATOM 324 HB3 GLN 21 -7.960 9.200 -13.482 1.00 0.00 H
+ATOM 325 CG GLN 21 -7.878 11.014 -12.320 1.00 0.00 C
+ATOM 326 HG2 GLN 21 -8.596 10.660 -11.580 1.00 0.00 H
+ATOM 327 HG3 GLN 21 -7.120 11.624 -11.828 1.00 0.00 H
+ATOM 328 CD GLN 21 -8.610 11.874 -13.332 1.00 0.00 C
+ATOM 329 OE1 GLN 21 -8.012 12.449 -14.238 1.00 0.00 O
+ATOM 330 NE2 GLN 21 -9.922 11.986 -13.157 1.00 0.00 N
+ATOM 331 HE21 GLN 21 -10.372 11.504 -12.392 1.00 0.00 H
+ATOM 332 HE22 GLN 21 -10.469 12.553 -13.789 1.00 0.00 H
+ATOM 333 C GLN 21 -7.596 8.489 -10.802 1.00 0.00 C
+ATOM 334 O GLN 21 -7.567 9.075 -9.711 1.00 0.00 O
+ATOM 335 N TYR 22 -8.468 7.514 -11.068 1.00 0.00 N
+ATOM 336 H TYR 22 -8.467 7.098 -11.988 1.00 0.00 H
+ATOM 337 CA TYR 22 -9.431 7.024 -10.067 1.00 0.00 C
+ATOM 338 HA TYR 22 -10.038 7.840 -9.674 1.00 0.00 H
+ATOM 339 CB TYR 22 -10.348 6.022 -10.754 1.00 0.00 C
+ATOM 340 HB2 TYR 22 -10.842 6.521 -11.588 1.00 0.00 H
+ATOM 341 HB3 TYR 22 -9.673 5.257 -11.137 1.00 0.00 H
+ATOM 342 CG TYR 22 -11.389 5.377 -9.865 1.00 0.00 C
+ATOM 343 CD1 TYR 22 -12.647 5.964 -9.685 1.00 0.00 C
+ATOM 344 HD1 TYR 22 -12.848 6.915 -10.178 1.00 0.00 H
+ATOM 345 CE1 TYR 22 -13.624 5.368 -8.905 1.00 0.00 C
+ATOM 346 HE1 TYR 22 -14.581 5.864 -8.746 1.00 0.00 H
+ATOM 347 CZ TYR 22 -13.356 4.177 -8.279 1.00 0.00 C
+ATOM 348 OH TYR 22 -14.351 3.593 -7.523 1.00 0.00 O
+ATOM 349 HH TYR 22 -14.752 2.877 -8.021 1.00 0.00 H
+ATOM 350 CE2 TYR 22 -12.138 3.556 -8.464 1.00 0.00 C
+ATOM 351 HE2 TYR 22 -11.952 2.590 -7.995 1.00 0.00 H
+ATOM 352 CD2 TYR 22 -11.149 4.154 -9.244 1.00 0.00 C
+ATOM 353 HD2 TYR 22 -10.183 3.664 -9.370 1.00 0.00 H
+ATOM 354 C TYR 22 -8.711 6.391 -8.877 1.00 0.00 C
+ATOM 355 O TYR 22 -9.098 6.590 -7.711 1.00 0.00 O
+ATOM 356 N LEU 23 -7.652 5.623 -9.162 1.00 0.00 N
+ATOM 357 H LEU 23 -7.381 5.466 -10.122 1.00 0.00 H
+ATOM 358 CA LEU 23 -6.891 5.014 -8.075 1.00 0.00 C
+ATOM 359 HA LEU 23 -7.564 4.440 -7.438 1.00 0.00 H
+ATOM 360 CB LEU 23 -5.814 4.079 -8.613 1.00 0.00 C
+ATOM 361 HB2 LEU 23 -5.405 4.555 -9.504 1.00 0.00 H
+ATOM 362 HB3 LEU 23 -5.028 3.973 -7.865 1.00 0.00 H
+ATOM 363 CG LEU 23 -6.358 2.701 -8.978 1.00 0.00 C
+ATOM 364 HG LEU 23 -7.360 2.845 -9.383 1.00 0.00 H
+ATOM 365 CD1 LEU 23 -5.514 1.962 -9.980 1.00 0.00 C
+ATOM 366 HD11 LEU 23 -4.512 1.818 -9.576 1.00 0.00 H
+ATOM 367 HD12 LEU 23 -5.964 0.992 -10.190 1.00 0.00 H
+ATOM 368 HD13 LEU 23 -5.453 2.540 -10.902 1.00 0.00 H
+ATOM 369 CD2 LEU 23 -6.474 1.839 -7.714 1.00 0.00 C
+ATOM 370 HD21 LEU 23 -7.151 2.319 -7.007 1.00 0.00 H
+ATOM 371 HD22 LEU 23 -6.863 0.856 -7.979 1.00 0.00 H
+ATOM 372 HD23 LEU 23 -5.491 1.729 -7.257 1.00 0.00 H
+ATOM 373 C LEU 23 -6.295 6.059 -7.143 1.00 0.00 C
+ATOM 374 O LEU 23 -6.159 5.771 -5.939 1.00 0.00 O
+ATOM 375 N LEU 24 -5.928 7.248 -7.638 1.00 0.00 N
+ATOM 376 H LEU 24 -6.000 7.412 -8.632 1.00 0.00 H
+ATOM 377 CA LEU 24 -5.428 8.310 -6.778 1.00 0.00 C
+ATOM 378 HA LEU 24 -4.846 7.876 -5.965 1.00 0.00 H
+ATOM 379 CB LEU 24 -4.524 9.285 -7.567 1.00 0.00 C
+ATOM 380 HB2 LEU 24 -3.705 8.650 -7.906 1.00 0.00 H
+ATOM 381 HB3 LEU 24 -5.076 9.658 -8.430 1.00 0.00 H
+ATOM 382 CG LEU 24 -3.954 10.476 -6.768 1.00 0.00 C
+ATOM 383 HG LEU 24 -4.788 11.117 -6.484 1.00 0.00 H
+ATOM 384 CD1 LEU 24 -3.199 10.039 -5.515 1.00 0.00 C
+ATOM 385 HD11 LEU 24 -2.364 9.398 -5.798 1.00 0.00 H
+ATOM 386 HD12 LEU 24 -2.821 10.918 -4.993 1.00 0.00 H
+ATOM 387 HD13 LEU 24 -3.872 9.489 -4.858 1.00 0.00 H
+ATOM 388 CD2 LEU 24 -3.057 11.308 -7.678 1.00 0.00 C
+ATOM 389 HD21 LEU 24 -3.639 11.679 -8.522 1.00 0.00 H
+ATOM 390 HD22 LEU 24 -2.652 12.151 -7.118 1.00 0.00 H
+ATOM 391 HD23 LEU 24 -2.238 10.690 -8.046 1.00 0.00 H
+ATOM 392 C LEU 24 -6.587 9.080 -6.133 1.00 0.00 C
+ATOM 393 O LEU 24 -6.667 9.218 -4.901 1.00 0.00 O
+ATOM 394 N ARG 25 -7.457 9.628 -6.978 1.00 0.00 N
+ATOM 395 H ARG 25 -7.413 9.402 -7.962 1.00 0.00 H
+ATOM 396 CA ARG 25 -8.482 10.561 -6.485 1.00 0.00 C
+ATOM 397 HA ARG 25 -8.026 11.302 -5.829 1.00 0.00 H
+ATOM 398 CB ARG 25 -9.141 11.286 -7.655 1.00 0.00 C
+ATOM 399 HB2 ARG 25 -9.393 10.540 -8.409 1.00 0.00 H
+ATOM 400 HB3 ARG 25 -10.054 11.752 -7.286 1.00 0.00 H
+ATOM 401 CG ARG 25 -8.256 12.334 -8.265 1.00 0.00 C
+ATOM 402 HG2 ARG 25 -8.013 13.076 -7.505 1.00 0.00 H
+ATOM 403 HG3 ARG 25 -7.339 11.860 -8.616 1.00 0.00 H
+ATOM 404 CD ARG 25 -8.947 13.008 -9.421 1.00 0.00 C
+ATOM 405 HD2 ARG 25 -9.409 12.277 -10.084 1.00 0.00 H
+ATOM 406 HD3 ARG 25 -9.704 13.711 -9.073 1.00 0.00 H
+ATOM 407 NE ARG 25 -7.943 13.738 -10.164 1.00 0.00 N
+ATOM 408 HE ARG 25 -6.974 13.518 -9.984 1.00 0.00 H
+ATOM 409 CZ ARG 25 -8.205 14.673 -11.063 1.00 0.00 C
+ATOM 410 NH1 ARG 25 -9.462 15.000 -11.318 1.00 0.00 N
+ATOM 411 HH11 ARG 25 -10.214 14.534 -10.831 1.00 0.00 H
+ATOM 412 HH12 ARG 25 -9.669 15.716 -12.000 1.00 0.00 H
+ATOM 413 NH2 ARG 25 -7.203 15.279 -11.691 1.00 0.00 N
+ATOM 414 HH21 ARG 25 -6.248 15.022 -11.484 1.00 0.00 H
+ATOM 415 HH22 ARG 25 -7.396 15.996 -12.375 1.00 0.00 H
+ATOM 416 C ARG 25 -9.559 9.938 -5.628 1.00 0.00 C
+ATOM 417 O ARG 25 -10.157 10.631 -4.800 1.00 0.00 O
+ATOM 418 N VAL 26 -9.876 8.678 -5.901 1.00 0.00 N
+ATOM 419 H VAL 26 -9.385 8.208 -6.648 1.00 0.00 H
+ATOM 420 CA VAL 26 -10.916 7.932 -5.159 1.00 0.00 C
+ATOM 421 HA VAL 26 -11.444 8.626 -4.505 1.00 0.00 H
+ATOM 422 CB VAL 26 -11.945 7.259 -6.101 1.00 0.00 C
+ATOM 423 HB VAL 26 -11.409 6.634 -6.815 1.00 0.00 H
+ATOM 424 CG1 VAL 26 -12.942 6.390 -5.304 1.00 0.00 C
+ATOM 425 HG11 VAL 26 -13.479 7.014 -4.590 1.00 0.00 H
+ATOM 426 HG12 VAL 26 -13.653 5.930 -5.990 1.00 0.00 H
+ATOM 427 HG13 VAL 26 -12.399 5.612 -4.768 1.00 0.00 H
+ATOM 428 CG2 VAL 26 -12.733 8.321 -6.853 1.00 0.00 C
+ATOM 429 HG21 VAL 26 -12.050 8.930 -7.445 1.00 0.00 H
+ATOM 430 HG22 VAL 26 -13.454 7.839 -7.513 1.00 0.00 H
+ATOM 431 HG23 VAL 26 -13.260 8.955 -6.141 1.00 0.00 H
+ATOM 432 C VAL 26 -10.281 6.917 -4.211 1.00 0.00 C
+ATOM 433 O VAL 26 -10.476 6.987 -3.002 1.00 0.00 O
+ATOM 434 N VAL 27 -9.485 5.982 -4.713 1.00 0.00 N
+ATOM 435 H VAL 27 -9.160 6.042 -5.667 1.00 0.00 H
+ATOM 436 CA VAL 27 -9.087 4.864 -3.860 1.00 0.00 C
+ATOM 437 HA VAL 27 -9.940 4.528 -3.271 1.00 0.00 H
+ATOM 438 CB VAL 27 -8.550 3.664 -4.685 1.00 0.00 C
+ATOM 439 HB VAL 27 -7.673 3.985 -5.247 1.00 0.00 H
+ATOM 440 CG1 VAL 27 -8.173 2.520 -3.775 1.00 0.00 C
+ATOM 441 HG11 VAL 27 -9.050 2.198 -3.213 1.00 0.00 H
+ATOM 442 HG12 VAL 27 -7.799 1.688 -4.372 1.00 0.00 H
+ATOM 443 HG13 VAL 27 -7.398 2.847 -3.082 1.00 0.00 H
+ATOM 444 CG2 VAL 27 -9.583 3.184 -5.671 1.00 0.00 C
+ATOM 445 HG21 VAL 27 -9.837 3.994 -6.355 1.00 0.00 H
+ATOM 446 HG22 VAL 27 -9.183 2.343 -6.237 1.00 0.00 H
+ATOM 447 HG23 VAL 27 -10.478 2.868 -5.135 1.00 0.00 H
+ATOM 448 C VAL 27 -8.069 5.296 -2.819 1.00 0.00 C
+ATOM 449 O VAL 27 -8.285 5.107 -1.598 1.00 0.00 O
+ATOM 450 N LEU 28 -6.937 5.831 -3.253 1.00 0.00 N
+ATOM 451 H LEU 28 -6.790 5.961 -4.244 1.00 0.00 H
+ATOM 452 CA LEU 28 -5.911 6.230 -2.314 1.00 0.00 C
+ATOM 453 HA LEU 28 -5.631 5.375 -1.698 1.00 0.00 H
+ATOM 454 CB LEU 28 -4.654 6.744 -3.044 1.00 0.00 C
+ATOM 455 HB2 LEU 28 -4.435 5.863 -3.647 1.00 0.00 H
+ATOM 456 HB3 LEU 28 -4.932 7.571 -3.697 1.00 0.00 H
+ATOM 457 CG LEU 28 -3.416 7.127 -2.236 1.00 0.00 C
+ATOM 458 HG LEU 28 -2.569 7.162 -2.921 1.00 0.00 H
+ATOM 459 CD1 LEU 28 -3.558 8.448 -1.551 1.00 0.00 C
+ATOM 460 HD11 LEU 28 -4.405 8.413 -0.866 1.00 0.00 H
+ATOM 461 HD12 LEU 28 -2.648 8.668 -0.992 1.00 0.00 H
+ATOM 462 HD13 LEU 28 -3.724 9.227 -2.295 1.00 0.00 H
+ATOM 463 CD2 LEU 28 -2.986 6.057 -1.260 1.00 0.00 C
+ATOM 464 HD21 LEU 28 -2.753 5.141 -1.803 1.00 0.00 H
+ATOM 465 HD22 LEU 28 -2.102 6.393 -0.719 1.00 0.00 H
+ATOM 466 HD23 LEU 28 -3.793 5.864 -0.553 1.00 0.00 H
+ATOM 467 C LEU 28 -6.440 7.278 -1.375 1.00 0.00 C
+ATOM 468 O LEU 28 -6.258 7.171 -0.162 1.00 0.00 O
+ATOM 469 N LYS 29 -7.102 8.296 -1.902 1.00 0.00 N
+ATOM 470 H LYS 29 -7.286 8.336 -2.894 1.00 0.00 H
+ATOM 471 CA LYS 29 -7.560 9.360 -1.013 1.00 0.00 C
+ATOM 472 HA LYS 29 -6.734 9.682 -0.380 1.00 0.00 H
+ATOM 473 CB LYS 29 -8.066 10.558 -1.798 1.00 0.00 C
+ATOM 474 HB2 LYS 29 -8.838 10.194 -2.476 1.00 0.00 H
+ATOM 475 HB3 LYS 29 -8.510 11.247 -1.080 1.00 0.00 H
+ATOM 476 CG LYS 29 -6.988 11.283 -2.598 1.00 0.00 C
+ATOM 477 HG2 LYS 29 -6.888 10.779 -3.560 1.00 0.00 H
+ATOM 478 HG3 LYS 29 -7.322 12.308 -2.758 1.00 0.00 H
+ATOM 479 CD LYS 29 -5.655 11.293 -1.896 1.00 0.00 C
+ATOM 480 HD2 LYS 29 -5.566 10.380 -1.308 1.00 0.00 H
+ATOM 481 HD3 LYS 29 -4.867 11.319 -2.648 1.00 0.00 H
+ATOM 482 CE LYS 29 -5.522 12.490 -0.988 1.00 0.00 C
+ATOM 483 HE2 LYS 29 -6.417 12.596 -0.375 1.00 0.00 H
+ATOM 484 HE3 LYS 29 -5.637 11.634 -1.653 1.00 0.00 H
+ATOM 485 NZ LYS 29 -4.352 12.282 -0.117 1.00 0.00 N
+ATOM 486 HZ1 LYS 29 -4.246 13.075 0.500 1.00 0.00 H
+ATOM 487 HZ2 LYS 29 -3.523 12.184 -0.685 1.00 0.00 H
+ATOM 488 HZ3 LYS 29 -4.485 11.444 0.431 1.00 0.00 H
+ATOM 489 C LYS 29 -8.558 8.894 0.038 1.00 0.00 C
+ATOM 490 O LYS 29 -8.512 9.354 1.190 1.00 0.00 O
+ATOM 491 N THR 30 -9.410 7.942 -0.315 1.00 0.00 N
+ATOM 492 H THR 30 -9.380 7.580 -1.257 1.00 0.00 H
+ATOM 493 CA THR 30 -10.390 7.404 0.621 1.00 0.00 C
+ATOM 494 HA THR 30 -10.949 8.249 1.023 1.00 0.00 H
+ATOM 495 CB THR 30 -11.379 6.449 -0.083 1.00 0.00 C
+ATOM 496 HB THR 30 -10.803 5.706 -0.635 1.00 0.00 H
+ATOM 497 CG2 THR 30 -12.287 5.751 0.903 1.00 0.00 C
+ATOM 498 HG21 THR 30 -12.864 6.493 1.455 1.00 0.00 H
+ATOM 499 HG22 THR 30 -12.967 5.089 0.366 1.00 0.00 H
+ATOM 500 HG23 THR 30 -11.686 5.167 1.600 1.00 0.00 H
+ATOM 501 OG1 THR 30 -12.233 7.210 -0.947 1.00 0.00 O
+ATOM 502 HG1 THR 30 -12.730 7.846 -0.427 1.00 0.00 H
+ATOM 503 C THR 30 -9.681 6.681 1.769 1.00 0.00 C
+ATOM 504 O THR 30 -10.026 6.842 2.953 1.00 0.00 O
+ATOM 505 N LEU 31 -8.702 5.850 1.445 1.00 0.00 N
+ATOM 506 H LEU 31 -8.428 5.761 0.477 1.00 0.00 H
+ATOM 507 CA LEU 31 -8.018 5.067 2.451 1.00 0.00 C
+ATOM 508 HA LEU 31 -8.748 4.661 3.152 1.00 0.00 H
+ATOM 509 CB LEU 31 -7.239 3.895 1.816 1.00 0.00 C
+ATOM 510 HB2 LEU 31 -6.954 4.284 0.839 1.00 0.00 H
+ATOM 511 HB3 LEU 31 -6.342 3.693 2.402 1.00 0.00 H
+ATOM 512 CG LEU 31 -8.042 2.586 1.635 1.00 0.00 C
+ATOM 513 HG LEU 31 -8.374 2.272 2.625 1.00 0.00 H
+ATOM 514 CD1 LEU 31 -9.254 2.723 0.710 1.00 0.00 C
+ATOM 515 HD11 LEU 31 -8.923 3.037 -0.280 1.00 0.00 H
+ATOM 516 HD12 LEU 31 -9.764 1.763 0.634 1.00 0.00 H
+ATOM 517 HD13 LEU 31 -9.939 3.467 1.116 1.00 0.00 H
+ATOM 518 CD2 LEU 31 -7.112 1.511 1.139 1.00 0.00 C
+ATOM 519 HD21 LEU 31 -6.314 1.357 1.865 1.00 0.00 H
+ATOM 520 HD22 LEU 31 -7.667 0.582 1.007 1.00 0.00 H
+ATOM 521 HD23 LEU 31 -6.681 1.815 0.185 1.00 0.00 H
+ATOM 522 C LEU 31 -7.116 5.965 3.277 1.00 0.00 C
+ATOM 523 O LEU 31 -6.997 5.778 4.488 1.00 0.00 O
+ATOM 524 N TRP 32 -6.511 6.965 2.649 1.00 0.00 N
+ATOM 525 H TRP 32 -6.750 7.152 1.686 1.00 0.00 H
+ATOM 526 CA TRP 32 -5.504 7.810 3.307 1.00 0.00 C
+ATOM 527 HA TRP 32 -4.715 7.191 3.735 1.00 0.00 H
+ATOM 528 CB TRP 32 -4.880 8.759 2.285 1.00 0.00 C
+ATOM 529 HB2 TRP 32 -4.537 8.208 1.409 1.00 0.00 H
+ATOM 530 HB3 TRP 32 -5.624 9.496 1.982 1.00 0.00 H
+ATOM 531 CG TRP 32 -3.693 9.531 2.800 1.00 0.00 C
+ATOM 532 CD1 TRP 32 -3.698 10.776 3.390 1.00 0.00 C
+ATOM 533 HD1 TRP 32 -4.667 11.262 3.500 1.00 0.00 H
+ATOM 534 NE1 TRP 32 -2.420 11.149 3.726 1.00 0.00 N
+ATOM 535 HE1 TRP 32 -2.159 12.024 4.159 1.00 0.00 H
+ATOM 536 CE2 TRP 32 -1.555 10.141 3.379 1.00 0.00 C
+ATOM 537 CZ2 TRP 32 -0.152 10.052 3.521 1.00 0.00 C
+ATOM 538 HZ2 TRP 32 0.376 10.876 4.001 1.00 0.00 H
+ATOM 539 CH2 TRP 32 0.460 8.926 3.042 1.00 0.00 C
+ATOM 540 HH2 TRP 32 1.544 8.838 3.111 1.00 0.00 H
+ATOM 541 CZ3 TRP 32 -0.279 7.869 2.458 1.00 0.00 C
+ATOM 542 HZ3 TRP 32 0.219 6.970 2.094 1.00 0.00 H
+ATOM 543 CE3 TRP 32 -1.665 7.946 2.331 1.00 0.00 C
+ATOM 544 HE3 TRP 32 -2.189 7.108 1.871 1.00 0.00 H
+ATOM 545 CD2 TRP 32 -2.323 9.104 2.790 1.00 0.00 C
+ATOM 546 C TRP 32 -6.094 8.624 4.436 1.00 0.00 C
+ATOM 547 O TRP 32 -5.439 8.842 5.433 1.00 0.00 O
+ATOM 548 N LYS 33 -7.346 9.061 4.273 1.00 0.00 N
+ATOM 549 H LYS 33 -7.856 8.782 3.447 1.00 0.00 H
+ATOM 550 CA LYS 33 -8.000 9.923 5.242 1.00 0.00 C
+ATOM 551 HA LYS 33 -7.271 10.580 5.717 1.00 0.00 H
+ATOM 552 CB LYS 33 -9.055 10.793 4.525 1.00 0.00 C
+ATOM 553 HB2 LYS 33 -9.348 11.582 5.218 1.00 0.00 H
+ATOM 554 HB3 LYS 33 -8.571 11.236 3.655 1.00 0.00 H
+ATOM 555 CG LYS 33 -10.305 10.015 4.075 1.00 0.00 C
+ATOM 556 HG2 LYS 33 -9.988 9.163 3.474 1.00 0.00 H
+ATOM 557 HG3 LYS 33 -10.832 9.659 4.960 1.00 0.00 H
+ATOM 558 CD LYS 33 -11.235 10.899 3.252 1.00 0.00 C
+ATOM 559 HD2 LYS 33 -11.443 11.804 3.823 1.00 0.00 H
+ATOM 560 HD3 LYS 33 -10.727 11.163 2.325 1.00 0.00 H
+ATOM 561 CE LYS 33 -12.540 10.194 2.930 1.00 0.00 C
+ATOM 562 HE2 LYS 33 -13.118 10.068 3.846 1.00 0.00 H
+ATOM 563 HE3 LYS 33 -11.605 10.705 3.158 1.00 0.00 H
+ATOM 564 NZ LYS 33 -13.326 11.008 1.953 1.00 0.00 N
+ATOM 565 HZ1 LYS 33 -14.193 10.536 1.741 1.00 0.00 H
+ATOM 566 HZ2 LYS 33 -12.791 11.124 1.105 1.00 0.00 H
+ATOM 567 HZ3 LYS 33 -13.525 11.914 2.353 1.00 0.00 H
+ATOM 568 C LYS 33 -8.675 9.149 6.365 1.00 0.00 C
+ATOM 569 O LYS 33 -9.118 9.740 7.329 1.00 0.00 O
+ATOM 570 N HIE 34 -8.739 7.835 6.255 1.00 0.00 N
+ATOM 571 H HIE 34 -8.289 7.390 5.468 1.00 0.00 H
+ATOM 572 CA HIE 34 -9.435 7.006 7.226 1.00 0.00 C
+ATOM 573 HA HIE 34 -10.467 7.332 7.356 1.00 0.00 H
+ATOM 574 CB HIE 34 -9.438 5.581 6.694 1.00 0.00 C
+ATOM 575 HB2 HIE 34 -9.690 5.534 5.635 1.00 0.00 H
+ATOM 576 HB3 HIE 34 -8.438 5.175 6.848 1.00 0.00 H
+ATOM 577 CG HIE 34 -10.385 4.664 7.400 1.00 0.00 C
+ATOM 578 ND1 HIE 34 -10.076 4.033 8.586 1.00 0.00 N
+ATOM 579 CE1 HIE 34 -11.096 3.270 8.942 1.00 0.00 C
+ATOM 580 HE1 HIE 34 -11.057 2.695 9.867 1.00 0.00 H
+ATOM 581 NE2 HIE 34 -12.041 3.369 8.021 1.00 0.00 N
+ATOM 582 HE2 HIE 34 -12.929 2.887 8.034 1.00 0.00 H
+ATOM 583 CD2 HIE 34 -11.616 4.232 7.048 1.00 0.00 C
+ATOM 584 HD2 HIE 34 -12.256 4.446 6.192 1.00 0.00 H
+ATOM 585 C HIE 34 -8.751 7.049 8.610 1.00 0.00 C
+ATOM 586 O HIE 34 -7.509 7.197 8.716 1.00 0.00 O
+ATOM 587 N GLN 35 -9.543 6.901 9.666 1.00 0.00 N
+ATOM 588 H GLN 35 -10.538 6.790 9.536 1.00 0.00 H
+ATOM 589 CA GLN 35 -8.976 6.898 11.027 1.00 0.00 C
+ATOM 590 HA GLN 35 -8.390 7.804 11.179 1.00 0.00 H
+ATOM 591 CB GLN 35 -10.087 6.847 12.088 1.00 0.00 C
+ATOM 592 HB2 GLN 35 -9.632 7.036 13.060 1.00 0.00 H
+ATOM 593 HB3 GLN 35 -10.803 7.638 11.863 1.00 0.00 H
+ATOM 594 CG GLN 35 -10.808 5.502 12.117 1.00 0.00 C
+ATOM 595 HG2 GLN 35 -11.168 5.319 11.105 1.00 0.00 H
+ATOM 596 HG3 GLN 35 -10.071 4.744 12.382 1.00 0.00 H
+ATOM 597 CD GLN 35 -11.974 5.396 13.071 1.00 0.00 C
+ATOM 598 OE1 GLN 35 -12.267 6.309 13.842 1.00 0.00 O
+ATOM 599 NE2 GLN 35 -12.647 4.253 13.024 1.00 0.00 N
+ATOM 600 HE21 GLN 35 -12.368 3.529 12.377 1.00 0.00 H
+ATOM 601 HE22 GLN 35 -13.438 4.107 13.635 1.00 0.00 H
+ATOM 602 C GLN 35 -7.969 5.764 11.266 1.00 0.00 C
+ATOM 603 O GLN 35 -7.193 5.858 12.204 1.00 0.00 O
+ATOM 604 N PHE 36 -8.006 4.708 10.459 1.00 0.00 N
+ATOM 605 H PHE 36 -8.686 4.676 9.713 1.00 0.00 H
+ATOM 606 CA PHE 36 -7.076 3.592 10.637 1.00 0.00 C
+ATOM 607 HA PHE 36 -6.615 3.659 11.622 1.00 0.00 H
+ATOM 608 CB PHE 36 -7.796 2.241 10.524 1.00 0.00 C
+ATOM 609 HB2 PHE 36 -8.345 2.263 9.583 1.00 0.00 H
+ATOM 610 HB3 PHE 36 -7.104 1.398 10.522 1.00 0.00 H
+ATOM 611 CG PHE 36 -8.805 1.966 11.604 1.00 0.00 C
+ATOM 612 CD1 PHE 36 -8.740 2.564 12.874 1.00 0.00 C
+ATOM 613 HD1 PHE 36 -7.954 3.290 13.082 1.00 0.00 H
+ATOM 614 CE1 PHE 36 -9.675 2.234 13.871 1.00 0.00 C
+ATOM 615 HE1 PHE 36 -9.615 2.680 14.864 1.00 0.00 H
+ATOM 616 CZ PHE 36 -10.688 1.324 13.577 1.00 0.00 C
+ATOM 617 HZ PHE 36 -11.440 1.085 14.329 1.00 0.00 H
+ATOM 618 CE2 PHE 36 -10.740 0.721 12.327 1.00 0.00 C
+ATOM 619 HE2 PHE 36 -11.533 0.005 12.109 1.00 0.00 H
+ATOM 620 CD2 PHE 36 -9.801 1.021 11.367 1.00 0.00 C
+ATOM 621 HD2 PHE 36 -9.828 0.516 10.401 1.00 0.00 H
+ATOM 622 C PHE 36 -5.914 3.614 9.655 1.00 0.00 C
+ATOM 623 O PHE 36 -5.179 2.626 9.559 1.00 0.00 O
+ATOM 624 N ALA 37 -5.756 4.703 8.899 1.00 0.00 N
+ATOM 625 H ALA 37 -6.372 5.495 9.016 1.00 0.00 H
+ATOM 626 CA ALA 37 -4.685 4.745 7.899 1.00 0.00 C
+ATOM 627 HA ALA 37 -4.784 3.830 7.316 1.00 0.00 H
+ATOM 628 CB ALA 37 -4.884 5.924 6.982 1.00 0.00 C
+ATOM 629 HB1 ALA 37 -4.779 6.848 7.550 1.00 0.00 H
+ATOM 630 HB2 ALA 37 -4.136 5.899 6.189 1.00 0.00 H
+ATOM 631 HB3 ALA 37 -5.881 5.879 6.543 1.00 0.00 H
+ATOM 632 C ALA 37 -3.277 4.814 8.452 1.00 0.00 C
+ATOM 633 O ALA 37 -2.341 4.363 7.789 1.00 0.00 O
+ATOM 634 N TRP 38 -3.090 5.404 9.639 1.00 0.00 N
+ATOM 635 H TRP 38 -3.883 5.581 10.239 1.00 0.00 H
+ATOM 636 CA TRP 38 -1.753 5.794 10.075 1.00 0.00 C
+ATOM 637 HA TRP 38 -1.299 6.441 9.324 1.00 0.00 H
+ATOM 638 CB TRP 38 -1.808 6.553 11.407 1.00 0.00 C
+ATOM 639 HB2 TRP 38 -0.788 6.792 11.707 1.00 0.00 H
+ATOM 640 HB3 TRP 38 -2.381 7.474 11.305 1.00 0.00 H
+ATOM 641 CG TRP 38 -2.432 5.776 12.563 1.00 0.00 C
+ATOM 642 CD1 TRP 38 -3.765 5.742 12.916 1.00 0.00 C
+ATOM 643 HD1 TRP 38 -4.451 6.337 12.313 1.00 0.00 H
+ATOM 644 NE1 TRP 38 -3.943 4.925 14.005 1.00 0.00 N
+ATOM 645 HE1 TRP 38 -4.829 4.723 14.445 1.00 0.00 H
+ATOM 646 CE2 TRP 38 -2.730 4.427 14.401 1.00 0.00 C
+ATOM 647 CZ2 TRP 38 -2.399 3.598 15.495 1.00 0.00 C
+ATOM 648 HZ2 TRP 38 -3.198 3.283 16.166 1.00 0.00 H
+ATOM 649 CH2 TRP 38 -1.087 3.239 15.646 1.00 0.00 C
+ATOM 650 HH2 TRP 38 -0.805 2.555 16.446 1.00 0.00 H
+ATOM 651 CZ3 TRP 38 -0.100 3.729 14.799 1.00 0.00 C
+ATOM 652 HZ3 TRP 38 0.942 3.451 14.957 1.00 0.00 H
+ATOM 653 CE3 TRP 38 -0.401 4.591 13.719 1.00 0.00 C
+ATOM 654 HE3 TRP 38 0.403 4.917 13.060 1.00 0.00 H
+ATOM 655 CD2 TRP 38 -1.745 4.956 13.526 1.00 0.00 C
+ATOM 656 C TRP 38 -0.661 4.703 10.066 1.00 0.00 C
+ATOM 657 O TRP 38 0.467 5.017 9.684 1.00 0.00 O
+ATOM 658 N PRO 39 -0.971 3.432 10.405 1.00 0.00 N
+ATOM 659 CD PRO 39 -2.229 2.846 10.922 1.00 0.00 C
+ATOM 660 HD2 PRO 39 -2.863 2.527 10.095 1.00 0.00 H
+ATOM 661 HD3 PRO 39 -2.764 3.577 11.528 1.00 0.00 H
+ATOM 662 CG PRO 39 -1.718 1.693 11.735 1.00 0.00 C
+ATOM 663 HG2 PRO 39 -2.491 0.931 11.839 1.00 0.00 H
+ATOM 664 HG3 PRO 39 -1.409 2.034 12.723 1.00 0.00 H
+ATOM 665 CB PRO 39 -0.544 1.179 10.955 1.00 0.00 C
+ATOM 666 HB2 PRO 39 -0.911 0.533 10.157 1.00 0.00 H
+ATOM 667 HB3 PRO 39 0.178 0.632 11.561 1.00 0.00 H
+ATOM 668 CA PRO 39 0.116 2.428 10.353 1.00 0.00 C
+ATOM 669 HA PRO 39 0.957 2.820 10.925 1.00 0.00 H
+ATOM 670 C PRO 39 0.575 2.111 8.922 1.00 0.00 C
+ATOM 671 O PRO 39 1.612 1.480 8.754 1.00 0.00 O
+ATOM 672 N PHE 40 -0.191 2.564 7.940 1.00 0.00 N
+ATOM 673 H PHE 40 -0.944 3.195 8.173 1.00 0.00 H
+ATOM 674 CA PHE 40 -0.004 2.199 6.538 1.00 0.00 C
+ATOM 675 HA PHE 40 0.790 1.458 6.442 1.00 0.00 H
+ATOM 676 CB PHE 40 -1.298 1.601 5.993 1.00 0.00 C
+ATOM 677 HB2 PHE 40 -2.105 2.334 5.988 1.00 0.00 H
+ATOM 678 HB3 PHE 40 -1.134 1.234 4.980 1.00 0.00 H
+ATOM 679 CG PHE 40 -1.785 0.432 6.799 1.00 0.00 C
+ATOM 680 CD1 PHE 40 -1.186 -0.818 6.683 1.00 0.00 C
+ATOM 681 HD1 PHE 40 -0.363 -0.944 5.979 1.00 0.00 H
+ATOM 682 CE1 PHE 40 -1.621 -1.901 7.449 1.00 0.00 C
+ATOM 683 HE1 PHE 40 -1.156 -2.883 7.355 1.00 0.00 H
+ATOM 684 CZ PHE 40 -2.673 -1.709 8.350 1.00 0.00 C
+ATOM 685 HZ PHE 40 -3.034 -2.542 8.953 1.00 0.00 H
+ATOM 686 CE2 PHE 40 -3.254 -0.463 8.475 1.00 0.00 C
+ATOM 687 HE2 PHE 40 -4.053 -0.327 9.203 1.00 0.00 H
+ATOM 688 CD2 PHE 40 -2.841 0.597 7.700 1.00 0.00 C
+ATOM 689 HD2 PHE 40 -3.337 1.563 7.789 1.00 0.00 H
+ATOM 690 C PHE 40 0.433 3.358 5.674 1.00 0.00 C
+ATOM 691 O PHE 40 0.580 3.197 4.448 1.00 0.00 O
+ATOM 692 N GLN 41 0.692 4.506 6.287 1.00 0.00 N
+ATOM 693 H GLN 41 0.658 4.543 7.296 1.00 0.00 H
+ATOM 694 CA GLN 41 1.026 5.719 5.540 1.00 0.00 C
+ATOM 695 HA GLN 41 0.571 5.670 4.551 1.00 0.00 H
+ATOM 696 CB GLN 41 0.512 6.983 6.256 1.00 0.00 C
+ATOM 697 HB2 GLN 41 0.788 6.912 7.308 1.00 0.00 H
+ATOM 698 HB3 GLN 41 1.003 7.848 5.810 1.00 0.00 H
+ATOM 699 CG GLN 41 -1.008 7.140 6.136 1.00 0.00 C
+ATOM 700 HG2 GLN 41 -1.207 7.358 5.087 1.00 0.00 H
+ATOM 701 HG3 GLN 41 -1.527 6.225 6.421 1.00 0.00 H
+ATOM 702 CD GLN 41 -1.537 8.271 6.970 1.00 0.00 C
+ATOM 703 OE1 GLN 41 -1.026 8.555 8.047 1.00 0.00 O
+ATOM 704 NE2 GLN 41 -2.619 8.885 6.504 1.00 0.00 N
+ATOM 705 HE21 GLN 41 -3.021 8.600 5.622 1.00 0.00 H
+ATOM 706 HE22 GLN 41 -3.039 9.637 7.031 1.00 0.00 H
+ATOM 707 C GLN 41 2.496 5.878 5.163 1.00 0.00 C
+ATOM 708 O GLN 41 2.881 6.852 4.533 1.00 0.00 O
+ATOM 709 N GLN 42 3.339 4.928 5.560 1.00 0.00 N
+ATOM 710 H GLN 42 2.967 4.139 6.069 1.00 0.00 H
+ATOM 711 CA GLN 42 4.770 4.969 5.297 1.00 0.00 C
+ATOM 712 HA GLN 42 4.956 5.366 4.299 1.00 0.00 H
+ATOM 713 CB GLN 42 5.468 5.880 6.328 1.00 0.00 C
+ATOM 714 HB2 GLN 42 6.529 5.867 6.080 1.00 0.00 H
+ATOM 715 HB3 GLN 42 5.070 6.883 6.170 1.00 0.00 H
+ATOM 716 CG GLN 42 5.282 5.481 7.801 1.00 0.00 C
+ATOM 717 HG2 GLN 42 5.508 4.423 7.937 1.00 0.00 H
+ATOM 718 HG3 GLN 42 5.988 6.079 8.377 1.00 0.00 H
+ATOM 719 CD GLN 42 3.876 5.750 8.323 1.00 0.00 C
+ATOM 720 OE1 GLN 42 3.351 6.851 8.147 1.00 0.00 O
+ATOM 721 NE2 GLN 42 3.233 4.728 8.930 1.00 0.00 N
+ATOM 722 HE21 GLN 42 3.693 3.835 9.039 1.00 0.00 H
+ATOM 723 HE22 GLN 42 2.292 4.857 9.275 1.00 0.00 H
+ATOM 724 C GLN 42 5.310 3.554 5.422 1.00 0.00 C
+ATOM 725 O GLN 42 4.672 2.686 6.026 1.00 0.00 O
+ATOM 726 N PRO 43 6.493 3.295 4.872 1.00 0.00 N
+ATOM 727 CD PRO 43 7.282 4.142 3.965 1.00 0.00 C
+ATOM 728 HD2 PRO 43 7.709 4.972 4.527 1.00 0.00 H
+ATOM 729 HD3 PRO 43 6.634 4.531 3.180 1.00 0.00 H
+ATOM 730 CG PRO 43 8.339 3.199 3.427 1.00 0.00 C
+ATOM 731 HG2 PRO 43 9.263 3.748 3.245 1.00 0.00 H
+ATOM 732 HG3 PRO 43 7.993 2.752 2.495 1.00 0.00 H
+ATOM 733 CB PRO 43 8.522 2.154 4.486 1.00 0.00 C
+ATOM 734 HB2 PRO 43 9.178 2.567 5.253 1.00 0.00 H
+ATOM 735 HB3 PRO 43 8.914 1.194 4.151 1.00 0.00 H
+ATOM 736 CA PRO 43 7.103 1.972 5.054 1.00 0.00 C
+ATOM 737 HA PRO 43 6.495 1.232 4.534 1.00 0.00 H
+ATOM 738 C PRO 43 7.191 1.608 6.532 1.00 0.00 C
+ATOM 739 O PRO 43 7.407 2.466 7.379 1.00 0.00 O
+ATOM 740 N VAL 44 7.082 0.320 6.819 1.00 0.00 N
+ATOM 741 H VAL 44 6.886 -0.339 6.079 1.00 0.00 H
+ATOM 742 CA VAL 44 7.240 -0.162 8.184 1.00 0.00 C
+ATOM 743 HA VAL 44 6.580 0.369 8.870 1.00 0.00 H
+ATOM 744 CB VAL 44 6.910 -1.662 8.248 1.00 0.00 C
+ATOM 745 HB VAL 44 7.492 -2.188 7.492 1.00 0.00 H
+ATOM 746 CG1 VAL 44 7.246 -2.215 9.619 1.00 0.00 C
+ATOM 747 HG11 VAL 44 6.664 -1.690 10.376 1.00 0.00 H
+ATOM 748 HG12 VAL 44 7.008 -3.278 9.651 1.00 0.00 H
+ATOM 749 HG13 VAL 44 8.309 -2.075 9.817 1.00 0.00 H
+ATOM 750 CG2 VAL 44 5.434 -1.884 7.946 1.00 0.00 C
+ATOM 751 HG21 VAL 44 5.206 -1.509 6.948 1.00 0.00 H
+ATOM 752 HG22 VAL 44 5.209 -2.949 7.994 1.00 0.00 H
+ATOM 753 HG23 VAL 44 4.828 -1.352 8.680 1.00 0.00 H
+ATOM 754 C VAL 44 8.653 0.136 8.674 1.00 0.00 C
+ATOM 755 O VAL 44 9.627 -0.288 8.063 1.00 0.00 O
+ATOM 756 N ASP 45 8.760 0.868 9.782 1.00 0.00 N
+ATOM 757 H ASP 45 7.920 1.238 10.204 1.00 0.00 H
+ATOM 758 CA ASP 45 10.038 1.153 10.403 1.00 0.00 C
+ATOM 759 HA ASP 45 10.836 1.024 9.672 1.00 0.00 H
+ATOM 760 CB ASP 45 10.083 2.599 10.930 1.00 0.00 C
+ATOM 761 HB2 ASP 45 9.850 3.228 10.071 1.00 0.00 H
+ATOM 762 HB3 ASP 45 9.314 2.726 11.692 1.00 0.00 H
+ATOM 763 CG ASP 45 11.414 2.996 11.494 1.00 0.00 C
+ATOM 764 OD1 ASP 45 12.215 2.122 11.847 1.00 0.00 O
+ATOM 765 OD2 ASP 45 11.673 4.223 11.639 1.00 0.00 O
+ATOM 766 C ASP 45 10.229 0.122 11.489 1.00 0.00 C
+ATOM 767 O ASP 45 9.744 0.262 12.623 1.00 0.00 O
+ATOM 768 N ALA 46 10.950 -0.924 11.120 1.00 0.00 N
+ATOM 769 H ALA 46 11.367 -0.929 10.200 1.00 0.00 H
+ATOM 770 CA ALA 46 11.162 -2.063 11.990 1.00 0.00 C
+ATOM 771 HA ALA 46 10.192 -2.387 12.367 1.00 0.00 H
+ATOM 772 CB ALA 46 11.794 -3.212 11.225 1.00 0.00 C
+ATOM 773 HB1 ALA 46 12.770 -2.906 10.849 1.00 0.00 H
+ATOM 774 HB2 ALA 46 11.913 -4.069 11.888 1.00 0.00 H
+ATOM 775 HB3 ALA 46 11.153 -3.488 10.388 1.00 0.00 H
+ATOM 776 C ALA 46 12.034 -1.712 13.186 1.00 0.00 C
+ATOM 777 O ALA 46 11.970 -2.399 14.213 1.00 0.00 O
+ATOM 778 N VAL 47 12.833 -0.655 13.081 1.00 0.00 N
+ATOM 779 H VAL 47 12.872 -0.155 12.204 1.00 0.00 H
+ATOM 780 CA VAL 47 13.658 -0.194 14.198 1.00 0.00 C
+ATOM 781 HA VAL 47 14.054 -1.018 14.792 1.00 0.00 H
+ATOM 782 CB VAL 47 14.841 0.680 13.712 1.00 0.00 C
+ATOM 783 HB VAL 47 14.452 1.514 13.128 1.00 0.00 H
+ATOM 784 CG1 VAL 47 15.626 1.216 14.902 1.00 0.00 C
+ATOM 785 HG11 VAL 47 16.016 0.382 15.486 1.00 0.00 H
+ATOM 786 HG12 VAL 47 16.454 1.828 14.545 1.00 0.00 H
+ATOM 787 HG13 VAL 47 14.970 1.821 15.528 1.00 0.00 H
+ATOM 788 CG2 VAL 47 15.735 -0.116 12.749 1.00 0.00 C
+ATOM 789 HG21 VAL 47 15.149 -0.432 11.886 1.00 0.00 H
+ATOM 790 HG22 VAL 47 16.561 0.512 12.417 1.00 0.00 H
+ATOM 791 HG23 VAL 47 16.129 -0.994 13.260 1.00 0.00 H
+ATOM 792 C VAL 47 12.780 0.516 15.225 1.00 0.00 C
+ATOM 793 O VAL 47 12.711 0.112 16.401 1.00 0.00 O
+ATOM 794 N LYS 48 12.086 1.566 14.794 1.00 0.00 N
+ATOM 795 H LYS 48 12.175 1.841 13.826 1.00 0.00 H
+ATOM 796 CA LYS 48 11.199 2.339 15.665 1.00 0.00 C
+ATOM 797 HA LYS 48 11.757 2.789 16.486 1.00 0.00 H
+ATOM 798 CB LYS 48 10.558 3.467 14.827 1.00 0.00 C
+ATOM 799 HB2 LYS 48 11.403 4.012 14.406 1.00 0.00 H
+ATOM 800 HB3 LYS 48 10.026 2.949 14.029 1.00 0.00 H
+ATOM 801 CG LYS 48 9.619 4.441 15.511 1.00 0.00 C
+ATOM 802 HG2 LYS 48 8.791 3.891 15.958 1.00 0.00 H
+ATOM 803 HG3 LYS 48 10.160 4.979 16.290 1.00 0.00 H
+ATOM 804 CD LYS 48 9.074 5.439 14.487 1.00 0.00 C
+ATOM 805 HD2 LYS 48 9.856 5.625 13.751 1.00 0.00 H
+ATOM 806 HD3 LYS 48 8.215 4.981 13.996 1.00 0.00 H
+ATOM 807 CE LYS 48 8.652 6.755 15.122 1.00 0.00 C
+ATOM 808 HE2 LYS 48 9.565 7.319 15.312 1.00 0.00 H
+ATOM 809 HE3 LYS 48 8.897 5.837 14.587 1.00 0.00 H
+ATOM 810 NZ LYS 48 7.719 7.581 14.293 1.00 0.00 N
+ATOM 811 HZ1 LYS 48 7.492 8.432 14.788 1.00 0.00 H
+ATOM 812 HZ2 LYS 48 6.873 7.058 14.117 1.00 0.00 H
+ATOM 813 HZ3 LYS 48 8.162 7.810 13.415 1.00 0.00 H
+ATOM 814 C LYS 48 10.137 1.451 16.323 1.00 0.00 C
+ATOM 815 O LYS 48 9.830 1.621 17.499 1.00 0.00 O
+ATOM 816 N LEU 49 9.582 0.517 15.555 1.00 0.00 N
+ATOM 817 H LEU 49 9.930 0.391 14.615 1.00 0.00 H
+ATOM 818 CA LEU 49 8.490 -0.333 16.019 1.00 0.00 C
+ATOM 819 HA LEU 49 7.925 0.177 16.799 1.00 0.00 H
+ATOM 820 CB LEU 49 7.546 -0.650 14.859 1.00 0.00 C
+ATOM 821 HB2 LEU 49 8.204 -1.071 14.098 1.00 0.00 H
+ATOM 822 HB3 LEU 49 6.844 -1.414 15.194 1.00 0.00 H
+ATOM 823 CG LEU 49 6.770 0.532 14.266 1.00 0.00 C
+ATOM 824 HG LEU 49 7.463 1.346 14.055 1.00 0.00 H
+ATOM 825 CD1 LEU 49 6.076 0.107 12.975 1.00 0.00 C
+ATOM 826 HD11 LEU 49 5.382 -0.707 13.186 1.00 0.00 H
+ATOM 827 HD12 LEU 49 5.527 0.953 12.561 1.00 0.00 H
+ATOM 828 HD13 LEU 49 6.822 -0.229 12.255 1.00 0.00 H
+ATOM 829 CD2 LEU 49 5.756 1.076 15.273 1.00 0.00 C
+ATOM 830 HD21 LEU 49 6.278 1.413 16.169 1.00 0.00 H
+ATOM 831 HD22 LEU 49 5.217 1.914 14.830 1.00 0.00 H
+ATOM 832 HD23 LEU 49 5.049 0.290 15.538 1.00 0.00 H
+ATOM 833 C LEU 49 8.969 -1.596 16.721 1.00 0.00 C
+ATOM 834 O LEU 49 8.172 -2.402 17.186 1.00 0.00 O
+ATOM 835 N ASN 50 10.284 -1.772 16.786 1.00 0.00 N
+ATOM 836 H ASN 50 10.896 -1.076 16.384 1.00 0.00 H
+ATOM 837 CA ASN 50 10.861 -2.941 17.422 1.00 0.00 C
+ATOM 838 HA ASN 50 11.923 -3.000 17.184 1.00 0.00 H
+ATOM 839 CB ASN 50 10.703 -2.868 18.946 1.00 0.00 C
+ATOM 840 HB2 ASN 50 11.003 -1.878 19.291 1.00 0.00 H
+ATOM 841 HB3 ASN 50 9.655 -3.036 19.193 1.00 0.00 H
+ATOM 842 CG ASN 50 11.546 -3.910 19.667 1.00 0.00 C
+ATOM 843 OD1 ASN 50 12.475 -4.458 19.089 1.00 0.00 O
+ATOM 844 ND2 ASN 50 11.227 -4.172 20.924 1.00 0.00 N
+ATOM 845 HD21 ASN 50 10.453 -3.691 21.359 1.00 0.00 H
+ATOM 846 HD22 ASN 50 11.758 -4.853 21.448 1.00 0.00 H
+ATOM 847 C ASN 50 10.302 -4.250 16.867 1.00 0.00 C
+ATOM 848 O ASN 50 9.809 -5.114 17.606 1.00 0.00 O
+ATOM 849 N LEU 51 10.413 -4.407 15.555 1.00 0.00 N
+ATOM 850 H LEU 51 10.835 -3.660 15.022 1.00 0.00 H
+ATOM 851 CA LEU 51 9.962 -5.593 14.835 1.00 0.00 C
+ATOM 852 HA LEU 51 9.578 -6.326 15.544 1.00 0.00 H
+ATOM 853 CB LEU 51 8.854 -5.243 13.847 1.00 0.00 C
+ATOM 854 HB2 LEU 51 9.379 -4.561 13.178 1.00 0.00 H
+ATOM 855 HB3 LEU 51 8.549 -6.131 13.293 1.00 0.00 H
+ATOM 856 CG LEU 51 7.617 -4.548 14.415 1.00 0.00 C
+ATOM 857 HG LEU 51 7.913 -3.674 14.994 1.00 0.00 H
+ATOM 858 CD1 LEU 51 6.726 -4.108 13.244 1.00 0.00 C
+ATOM 859 HD11 LEU 51 6.429 -4.982 12.665 1.00 0.00 H
+ATOM 860 HD12 LEU 51 5.837 -3.609 13.630 1.00 0.00 H
+ATOM 861 HD13 LEU 51 7.279 -3.420 12.605 1.00 0.00 H
+ATOM 862 CD2 LEU 51 6.883 -5.397 15.435 1.00 0.00 C
+ATOM 863 HD21 LEU 51 7.549 -5.623 16.267 1.00 0.00 H
+ATOM 864 HD22 LEU 51 6.014 -4.852 15.804 1.00 0.00 H
+ATOM 865 HD23 LEU 51 6.558 -6.327 14.968 1.00 0.00 H
+ATOM 866 C LEU 51 11.184 -6.149 14.126 1.00 0.00 C
+ATOM 867 O LEU 51 11.271 -6.082 12.905 1.00 0.00 O
+ATOM 868 N PRO 52 12.134 -6.721 14.883 1.00 0.00 N
+ATOM 869 CD PRO 52 12.092 -7.030 16.323 1.00 0.00 C
+ATOM 870 HD2 PRO 52 11.144 -7.512 16.561 1.00 0.00 H
+ATOM 871 HD3 PRO 52 12.183 -6.106 16.894 1.00 0.00 H
+ATOM 872 CG PRO 52 13.261 -7.937 16.519 1.00 0.00 C
+ATOM 873 HG2 PRO 52 12.942 -8.973 16.409 1.00 0.00 H
+ATOM 874 HG3 PRO 52 13.675 -7.789 17.516 1.00 0.00 H
+ATOM 875 CB PRO 52 14.247 -7.558 15.473 1.00 0.00 C
+ATOM 876 HB2 PRO 52 14.864 -8.408 15.182 1.00 0.00 H
+ATOM 877 HB3 PRO 52 14.887 -6.745 15.816 1.00 0.00 H
+ATOM 878 CA PRO 52 13.403 -7.091 14.275 1.00 0.00 C
+ATOM 879 HA PRO 52 13.825 -6.185 13.840 1.00 0.00 H
+ATOM 880 C PRO 52 13.292 -8.176 13.191 1.00 0.00 C
+ATOM 881 O PRO 52 14.199 -8.302 12.347 1.00 0.00 O
+ATOM 882 N ASP 53 12.223 -8.960 13.238 1.00 0.00 N
+ATOM 883 H ASP 53 11.544 -8.809 13.970 1.00 0.00 H
+ATOM 884 CA ASP 53 11.988 -10.032 12.276 1.00 0.00 C
+ATOM 885 HA ASP 53 12.930 -10.329 11.815 1.00 0.00 H
+ATOM 886 CB ASP 53 11.377 -11.255 12.975 1.00 0.00 C
+ATOM 887 HB2 ASP 53 11.302 -12.028 12.210 1.00 0.00 H
+ATOM 888 HB3 ASP 53 12.036 -11.598 13.773 1.00 0.00 H
+ATOM 889 CG ASP 53 10.008 -10.973 13.540 1.00 0.00 C
+ATOM 890 OD1 ASP 53 9.680 -9.808 13.783 1.00 0.00 O
+ATOM 891 OD2 ASP 53 9.263 -11.947 13.793 1.00 0.00 O
+ATOM 892 C ASP 53 11.081 -9.627 11.100 1.00 0.00 C
+ATOM 893 O ASP 53 10.796 -10.462 10.226 1.00 0.00 O
+ATOM 894 N TYR 54 10.613 -8.380 11.072 1.00 0.00 N
+ATOM 895 H TYR 54 10.929 -7.708 11.756 1.00 0.00 H
+ATOM 896 CA TYR 54 9.644 -7.983 10.054 1.00 0.00 C
+ATOM 897 HA TYR 54 8.756 -8.608 10.145 1.00 0.00 H
+ATOM 898 CB TYR 54 9.222 -6.498 10.201 1.00 0.00 C
+ATOM 899 HB2 TYR 54 8.908 -6.290 11.224 1.00 0.00 H
+ATOM 900 HB3 TYR 54 10.109 -5.909 9.967 1.00 0.00 H
+ATOM 901 CG TYR 54 8.099 -6.129 9.240 1.00 0.00 C
+ATOM 902 CD1 TYR 54 8.361 -5.540 7.996 1.00 0.00 C
+ATOM 903 HD1 TYR 54 9.386 -5.292 7.721 1.00 0.00 H
+ATOM 904 CE1 TYR 54 7.327 -5.273 7.119 1.00 0.00 C
+ATOM 905 HE1 TYR 54 7.541 -4.812 6.155 1.00 0.00 H
+ATOM 906 CZ TYR 54 6.019 -5.577 7.468 1.00 0.00 C
+ATOM 907 OH TYR 54 5.001 -5.312 6.586 1.00 0.00 O
+ATOM 908 HH TYR 54 5.147 -5.801 5.773 1.00 0.00 H
+ATOM 909 CE2 TYR 54 5.736 -6.159 8.695 1.00 0.00 C
+ATOM 910 HE2 TYR 54 4.713 -6.404 8.981 1.00 0.00 H
+ATOM 911 CD2 TYR 54 6.777 -6.427 9.560 1.00 0.00 C
+ATOM 912 HD2 TYR 54 6.577 -6.886 10.528 1.00 0.00 H
+ATOM 913 C TYR 54 10.119 -8.266 8.617 1.00 0.00 C
+ATOM 914 O TYR 54 9.425 -8.933 7.833 1.00 0.00 O
+ATOM 915 N TYR 55 11.312 -7.772 8.311 1.00 0.00 N
+ATOM 916 H TYR 55 11.861 -7.309 9.021 1.00 0.00 H
+ATOM 917 CA TYR 55 11.836 -7.894 6.955 1.00 0.00 C
+ATOM 918 HA TYR 55 11.024 -7.894 6.228 1.00 0.00 H
+ATOM 919 CB TYR 55 12.743 -6.706 6.671 1.00 0.00 C
+ATOM 920 HB2 TYR 55 13.471 -6.573 7.471 1.00 0.00 H
+ATOM 921 HB3 TYR 55 13.263 -6.938 5.742 1.00 0.00 H
+ATOM 922 CG TYR 55 11.947 -5.432 6.498 1.00 0.00 C
+ATOM 923 CD1 TYR 55 11.104 -5.250 5.394 1.00 0.00 C
+ATOM 924 HD1 TYR 55 11.023 -6.048 4.656 1.00 0.00 H
+ATOM 925 CE1 TYR 55 10.381 -4.081 5.232 1.00 0.00 C
+ATOM 926 HE1 TYR 55 9.788 -3.940 4.328 1.00 0.00 H
+ATOM 927 CZ TYR 55 10.453 -3.080 6.169 1.00 0.00 C
+ATOM 928 OH TYR 55 9.679 -1.940 5.967 1.00 0.00 O
+ATOM 929 HH TYR 55 10.230 -1.159 6.057 1.00 0.00 H
+ATOM 930 CE2 TYR 55 11.228 -3.245 7.301 1.00 0.00 C
+ATOM 931 HE2 TYR 55 11.259 -2.469 8.066 1.00 0.00 H
+ATOM 932 CD2 TYR 55 11.973 -4.413 7.461 1.00 0.00 C
+ATOM 933 HD2 TYR 55 12.592 -4.548 8.348 1.00 0.00 H
+ATOM 934 C TYR 55 12.521 -9.239 6.717 1.00 0.00 C
+ATOM 935 O TYR 55 12.925 -9.538 5.587 1.00 0.00 O
+ATOM 936 N LYS 56 12.597 -10.077 7.751 1.00 0.00 N
+ATOM 937 H LYS 56 12.399 -9.741 8.683 1.00 0.00 H
+ATOM 938 CA LYS 56 12.960 -11.465 7.552 1.00 0.00 C
+ATOM 939 HA LYS 56 13.810 -11.541 6.874 1.00 0.00 H
+ATOM 940 CB LYS 56 13.352 -12.090 8.906 1.00 0.00 C
+ATOM 941 HB2 LYS 56 14.193 -11.507 9.281 1.00 0.00 H
+ATOM 942 HB3 LYS 56 12.495 -11.955 9.566 1.00 0.00 H
+ATOM 943 CG LYS 56 13.733 -13.560 8.866 1.00 0.00 C
+ATOM 944 HG2 LYS 56 13.847 -13.903 9.894 1.00 0.00 H
+ATOM 945 HG3 LYS 56 12.916 -14.103 8.391 1.00 0.00 H
+ATOM 946 CD LYS 56 15.013 -13.812 8.107 1.00 0.00 C
+ATOM 947 HD2 LYS 56 14.865 -13.569 7.055 1.00 0.00 H
+ATOM 948 HD3 LYS 56 15.806 -13.186 8.515 1.00 0.00 H
+ATOM 949 CE LYS 56 15.402 -15.266 8.238 1.00 0.00 C
+ATOM 950 HE2 LYS 56 15.326 -15.559 9.285 1.00 0.00 H
+ATOM 951 HE3 LYS 56 14.717 -15.869 7.641 1.00 0.00 H
+ATOM 952 NZ LYS 56 16.795 -15.482 7.763 1.00 0.00 N
+ATOM 953 HZ1 LYS 56 17.036 -16.458 7.858 1.00 0.00 H
+ATOM 954 HZ2 LYS 56 16.865 -15.211 6.793 1.00 0.00 H
+ATOM 955 HZ3 LYS 56 17.430 -14.923 8.315 1.00 0.00 H
+ATOM 956 C LYS 56 11.764 -12.221 6.945 1.00 0.00 C
+ATOM 957 O LYS 56 11.939 -13.157 6.172 1.00 0.00 O
+ATOM 958 N ILE 57 10.547 -11.789 7.303 1.00 0.00 N
+ATOM 959 H ILE 57 10.487 -10.958 7.874 1.00 0.00 H
+ATOM 960 CA ILE 57 9.292 -12.453 6.913 1.00 0.00 C
+ATOM 961 HA ILE 57 9.458 -13.482 6.594 1.00 0.00 H
+ATOM 962 CB ILE 57 8.316 -12.436 8.095 1.00 0.00 C
+ATOM 963 HB ILE 57 8.255 -11.421 8.486 1.00 0.00 H
+ATOM 964 CG2 ILE 57 6.935 -12.894 7.661 1.00 0.00 C
+ATOM 965 HG21 ILE 57 6.995 -13.910 7.270 1.00 0.00 H
+ATOM 966 HG22 ILE 57 6.259 -12.874 8.516 1.00 0.00 H
+ATOM 967 HG23 ILE 57 6.558 -12.228 6.885 1.00 0.00 H
+ATOM 968 CG1 ILE 57 8.894 -13.324 9.197 1.00 0.00 C
+ATOM 969 HG12 ILE 57 8.692 -14.363 8.936 1.00 0.00 H
+ATOM 970 HG13 ILE 57 9.971 -13.162 9.232 1.00 0.00 H
+ATOM 971 CD1 ILE 57 8.303 -13.024 10.532 1.00 0.00 C
+ATOM 972 HD11 ILE 57 7.226 -13.186 10.498 1.00 0.00 H
+ATOM 973 HD12 ILE 57 8.745 -13.680 11.281 1.00 0.00 H
+ATOM 974 HD13 ILE 57 8.505 -11.986 10.794 1.00 0.00 H
+ATOM 975 C ILE 57 8.689 -11.784 5.662 1.00 0.00 C
+ATOM 976 O ILE 57 8.208 -12.454 4.767 1.00 0.00 O
+ATOM 977 N ILE 58 8.718 -10.457 5.610 1.00 0.00 N
+ATOM 978 H ILE 58 9.208 -9.957 6.338 1.00 0.00 H
+ATOM 979 CA ILE 58 8.070 -9.683 4.541 1.00 0.00 C
+ATOM 980 HA ILE 58 7.379 -10.291 3.957 1.00 0.00 H
+ATOM 981 CB ILE 58 7.313 -8.483 5.146 1.00 0.00 C
+ATOM 982 HB ILE 58 7.993 -7.903 5.770 1.00 0.00 H
+ATOM 983 CG2 ILE 58 6.769 -7.595 4.021 1.00 0.00 C
+ATOM 984 HG21 ILE 58 6.088 -8.174 3.397 1.00 0.00 H
+ATOM 985 HG22 ILE 58 6.235 -6.748 4.452 1.00 0.00 H
+ATOM 986 HG23 ILE 58 7.597 -7.230 3.413 1.00 0.00 H
+ATOM 987 CG1 ILE 58 6.180 -8.949 6.084 1.00 0.00 C
+ATOM 988 HG12 ILE 58 6.662 -9.432 6.934 1.00 0.00 H
+ATOM 989 HG13 ILE 58 5.668 -8.048 6.421 1.00 0.00 H
+ATOM 990 CD1 ILE 58 5.172 -9.902 5.465 1.00 0.00 C
+ATOM 991 HD11 ILE 58 5.683 -10.804 5.128 1.00 0.00 H
+ATOM 992 HD12 ILE 58 4.419 -10.168 6.207 1.00 0.00 H
+ATOM 993 HD13 ILE 58 4.689 -9.419 4.615 1.00 0.00 H
+ATOM 994 C ILE 58 9.127 -9.279 3.514 1.00 0.00 C
+ATOM 995 O ILE 58 9.921 -8.370 3.750 1.00 0.00 O
+ATOM 996 N LYS 59 9.112 -9.966 2.381 1.00 0.00 N
+ATOM 997 H LYS 59 8.393 -10.660 2.239 1.00 0.00 H
+ATOM 998 CA LYS 59 10.120 -9.746 1.315 1.00 0.00 C
+ATOM 999 HA LYS 59 10.968 -9.198 1.725 1.00 0.00 H
+ATOM 1000 CB LYS 59 10.625 -11.075 0.747 1.00 0.00 C
+ATOM 1001 HB2 LYS 59 9.783 -11.551 0.245 1.00 0.00 H
+ATOM 1002 HB3 LYS 59 11.397 -10.839 0.015 1.00 0.00 H
+ATOM 1003 CG LYS 59 11.192 -12.022 1.794 1.00 0.00 C
+ATOM 1004 HG2 LYS 59 10.377 -12.344 2.442 1.00 0.00 H
+ATOM 1005 HG3 LYS 59 11.612 -12.888 1.282 1.00 0.00 H
+ATOM 1006 CD LYS 59 12.289 -11.345 2.645 1.00 0.00 C
+ATOM 1007 HD2 LYS 59 12.830 -10.671 1.981 1.00 0.00 H
+ATOM 1008 HD3 LYS 59 11.777 -10.764 3.412 1.00 0.00 H
+ATOM 1009 CE LYS 59 13.258 -12.290 3.296 1.00 0.00 C
+ATOM 1010 HE2 LYS 59 13.754 -12.899 2.540 1.00 0.00 H
+ATOM 1011 HE3 LYS 59 12.542 -11.624 2.813 1.00 0.00 H
+ATOM 1012 NZ LYS 59 14.264 -11.489 4.019 1.00 0.00 N
+ATOM 1013 HZ1 LYS 59 15.189 -11.821 3.788 1.00 0.00 H
+ATOM 1014 HZ2 LYS 59 14.114 -11.578 5.014 1.00 0.00 H
+ATOM 1015 HZ3 LYS 59 14.178 -10.519 3.751 1.00 0.00 H
+ATOM 1016 C LYS 59 9.611 -8.854 0.207 1.00 0.00 C
+ATOM 1017 O LYS 59 10.387 -8.443 -0.645 1.00 0.00 O
+ATOM 1018 N THR 60 8.321 -8.524 0.197 1.00 0.00 N
+ATOM 1019 H THR 60 7.687 -8.951 0.857 1.00 0.00 H
+ATOM 1020 CA THR 60 7.816 -7.539 -0.773 1.00 0.00 C
+ATOM 1021 HA THR 60 8.657 -6.963 -1.160 1.00 0.00 H
+ATOM 1022 CB THR 60 7.037 -8.146 -1.970 1.00 0.00 C
+ATOM 1023 HB THR 60 6.719 -7.329 -2.618 1.00 0.00 H
+ATOM 1024 CG2 THR 60 7.887 -9.126 -2.769 1.00 0.00 C
+ATOM 1025 HG21 THR 60 8.205 -9.943 -2.122 1.00 0.00 H
+ATOM 1026 HG22 THR 60 7.301 -9.526 -3.596 1.00 0.00 H
+ATOM 1027 HG23 THR 60 8.764 -8.611 -3.161 1.00 0.00 H
+ATOM 1028 OG1 THR 60 5.874 -8.811 -1.489 1.00 0.00 O
+ATOM 1029 HG1 THR 60 5.366 -9.144 -2.232 1.00 0.00 H
+ATOM 1030 C THR 60 7.012 -6.490 -0.007 1.00 0.00 C
+ATOM 1031 O THR 60 5.775 -6.495 0.010 1.00 0.00 O
+ATOM 1032 N PRO 61 7.726 -5.565 0.660 1.00 0.00 N
+ATOM 1033 CD PRO 61 9.200 -5.445 0.638 1.00 0.00 C
+ATOM 1034 HD2 PRO 61 9.513 -5.013 -0.313 1.00 0.00 H
+ATOM 1035 HD3 PRO 61 9.644 -6.434 0.751 1.00 0.00 H
+ATOM 1036 CG PRO 61 9.493 -4.560 1.788 1.00 0.00 C
+ATOM 1037 HG2 PRO 61 10.318 -3.905 1.509 1.00 0.00 H
+ATOM 1038 HG3 PRO 61 9.794 -5.185 2.629 1.00 0.00 H
+ATOM 1039 CB PRO 61 8.258 -3.775 2.119 1.00 0.00 C
+ATOM 1040 HB2 PRO 61 8.376 -2.803 1.639 1.00 0.00 H
+ATOM 1041 HB3 PRO 61 8.074 -3.634 3.184 1.00 0.00 H
+ATOM 1042 CA PRO 61 7.081 -4.537 1.478 1.00 0.00 C
+ATOM 1043 HA PRO 61 6.413 -5.019 2.192 1.00 0.00 H
+ATOM 1044 C PRO 61 6.284 -3.583 0.603 1.00 0.00 C
+ATOM 1045 O PRO 61 6.692 -3.281 -0.522 1.00 0.00 O
+ATOM 1046 N MET 62 5.168 -3.079 1.124 1.00 0.00 N
+ATOM 1047 H MET 62 4.841 -3.405 2.022 1.00 0.00 H
+ATOM 1048 CA MET 62 4.406 -2.047 0.396 1.00 0.00 C
+ATOM 1049 HA MET 62 5.101 -1.345 -0.065 1.00 0.00 H
+ATOM 1050 CB MET 62 3.530 -2.662 -0.703 1.00 0.00 C
+ATOM 1051 HB2 MET 62 4.173 -3.309 -1.300 1.00 0.00 H
+ATOM 1052 HB3 MET 62 2.769 -3.264 -0.206 1.00 0.00 H
+ATOM 1053 CG MET 62 2.852 -1.634 -1.615 1.00 0.00 C
+ATOM 1054 HG2 MET 62 2.376 -2.182 -2.428 1.00 0.00 H
+ATOM 1055 HG3 MET 62 2.090 -1.126 -1.024 1.00 0.00 H
+ATOM 1056 SD MET 62 3.987 -0.401 -2.312 1.00 0.00 S
+ATOM 1057 CE MET 62 5.215 -1.445 -3.142 1.00 0.00 C
+ATOM 1058 HE1 MET 62 4.723 -2.050 -3.903 1.00 0.00 H
+ATOM 1059 HE2 MET 62 5.970 -0.815 -3.612 1.00 0.00 H
+ATOM 1060 HE3 MET 62 5.691 -2.098 -2.411 1.00 0.00 H
+ATOM 1061 C MET 62 3.577 -1.293 1.406 1.00 0.00 C
+ATOM 1062 O MET 62 3.166 -1.861 2.420 1.00 0.00 O
+ATOM 1063 N ASP 63 3.348 -0.012 1.129 1.00 0.00 N
+ATOM 1064 H ASP 63 3.671 0.370 0.252 1.00 0.00 H
+ATOM 1065 CA ASP 63 2.642 0.849 2.063 1.00 0.00 C
+ATOM 1066 HA ASP 63 1.898 0.268 2.608 1.00 0.00 H
+ATOM 1067 CB ASP 63 3.619 1.468 3.074 1.00 0.00 C
+ATOM 1068 HB2 ASP 63 3.108 2.033 3.853 1.00 0.00 H
+ATOM 1069 HB3 ASP 63 4.138 0.621 3.522 1.00 0.00 H
+ATOM 1070 CG ASP 63 4.622 2.363 2.377 1.00 0.00 C
+ATOM 1071 OD1 ASP 63 5.618 1.844 1.813 1.00 0.00 O
+ATOM 1072 OD2 ASP 63 4.350 3.579 2.329 1.00 0.00 O
+ATOM 1073 C ASP 63 1.996 1.958 1.235 1.00 0.00 C
+ATOM 1074 O ASP 63 2.343 2.156 0.046 1.00 0.00 O
+ATOM 1075 N MET 64 1.040 2.676 1.827 1.00 0.00 N
+ATOM 1076 H MET 64 0.792 2.496 2.789 1.00 0.00 H
+ATOM 1077 CA MET 64 0.351 3.729 1.071 1.00 0.00 C
+ATOM 1078 HA MET 64 0.133 3.365 0.067 1.00 0.00 H
+ATOM 1079 CB MET 64 -0.960 4.138 1.736 1.00 0.00 C
+ATOM 1080 HB2 MET 64 -0.698 4.531 2.718 1.00 0.00 H
+ATOM 1081 HB3 MET 64 -1.379 4.937 1.125 1.00 0.00 H
+ATOM 1082 CG MET 64 -1.989 3.027 1.893 1.00 0.00 C
+ATOM 1083 HG2 MET 64 -1.953 2.429 0.983 1.00 0.00 H
+ATOM 1084 HG3 MET 64 -1.673 2.418 2.740 1.00 0.00 H
+ATOM 1085 SD MET 64 -3.668 3.587 2.164 1.00 0.00 S
+ATOM 1086 CE MET 64 -3.474 4.278 3.803 1.00 0.00 C
+ATOM 1087 HE1 MET 64 -2.732 5.076 3.776 1.00 0.00 H
+ATOM 1088 HE2 MET 64 -4.428 4.681 4.143 1.00 0.00 H
+ATOM 1089 HE3 MET 64 -3.143 3.499 4.490 1.00 0.00 H
+ATOM 1090 C MET 64 1.168 4.980 0.828 1.00 0.00 C
+ATOM 1091 O MET 64 0.851 5.723 -0.096 1.00 0.00 O
+ATOM 1092 N GLY 65 2.174 5.274 1.657 1.00 0.00 N
+ATOM 1093 H GLY 65 2.292 4.740 2.506 1.00 0.00 H
+ATOM 1094 CA GLY 65 3.113 6.365 1.349 1.00 0.00 C
+ATOM 1095 HA2 GLY 65 2.577 7.313 1.317 1.00 0.00 H
+ATOM 1096 HA3 GLY 65 3.887 6.411 2.115 1.00 0.00 H
+ATOM 1097 C GLY 65 3.774 6.119 -0.013 1.00 0.00 C
+ATOM 1098 O GLY 65 3.814 7.002 -0.877 1.00 0.00 O
+ATOM 1099 N THR 66 4.274 4.898 -0.186 1.00 0.00 N
+ATOM 1100 H THR 66 4.237 4.240 0.580 1.00 0.00 H
+ATOM 1101 CA THR 66 4.876 4.480 -1.454 1.00 0.00 C
+ATOM 1102 HA THR 66 5.680 5.149 -1.761 1.00 0.00 H
+ATOM 1103 CB THR 66 5.440 3.073 -1.317 1.00 0.00 C
+ATOM 1104 HB THR 66 4.640 2.414 -0.981 1.00 0.00 H
+ATOM 1105 CG2 THR 66 6.006 2.553 -2.651 1.00 0.00 C
+ATOM 1106 HG21 THR 66 6.807 3.211 -2.988 1.00 0.00 H
+ATOM 1107 HG22 THR 66 6.399 1.546 -2.512 1.00 0.00 H
+ATOM 1108 HG23 THR 66 5.214 2.533 -3.399 1.00 0.00 H
+ATOM 1109 OG1 THR 66 6.464 3.084 -0.310 1.00 0.00 O
+ATOM 1110 HG1 THR 66 6.704 2.181 -0.088 1.00 0.00 H
+ATOM 1111 C THR 66 3.871 4.549 -2.593 1.00 0.00 C
+ATOM 1112 O THR 66 4.169 5.096 -3.662 1.00 0.00 O
+ATOM 1113 N ILE 67 2.654 4.027 -2.356 1.00 0.00 N
+ATOM 1114 H ILE 67 2.447 3.623 -1.454 1.00 0.00 H
+ATOM 1115 CA ILE 67 1.622 4.042 -3.407 1.00 0.00 C
+ATOM 1116 HA ILE 67 1.991 3.683 -4.368 1.00 0.00 H
+ATOM 1117 CB ILE 67 0.370 3.235 -3.003 1.00 0.00 C
+ATOM 1118 HB ILE 67 0.065 3.538 -2.001 1.00 0.00 H
+ATOM 1119 CG2 ILE 67 -0.780 3.485 -3.985 1.00 0.00 C
+ATOM 1120 HG21 ILE 67 -0.475 3.182 -4.987 1.00 0.00 H
+ATOM 1121 HG22 ILE 67 -1.651 2.906 -3.680 1.00 0.00 H
+ATOM 1122 HG23 ILE 67 -1.032 4.545 -3.988 1.00 0.00 H
+ATOM 1123 CG1 ILE 67 0.723 1.743 -2.853 1.00 0.00 C
+ATOM 1124 HG12 ILE 67 0.867 1.347 -3.858 1.00 0.00 H
+ATOM 1125 HG13 ILE 67 1.664 1.691 -2.305 1.00 0.00 H
+ATOM 1126 CD1 ILE 67 -0.329 0.921 -2.131 1.00 0.00 C
+ATOM 1127 HD11 ILE 67 -1.270 0.972 -2.679 1.00 0.00 H
+ATOM 1128 HD12 ILE 67 -0.001 -0.117 -2.069 1.00 0.00 H
+ATOM 1129 HD13 ILE 67 -0.473 1.317 -1.126 1.00 0.00 H
+ATOM 1130 C ILE 67 1.255 5.467 -3.786 1.00 0.00 C
+ATOM 1131 O ILE 67 1.134 5.797 -4.964 1.00 0.00 O
+ATOM 1132 N LYS 68 1.108 6.323 -2.783 1.00 0.00 N
+ATOM 1133 H LYS 68 1.233 6.001 -1.834 1.00 0.00 H
+ATOM 1134 CA LYS 68 0.769 7.723 -3.027 1.00 0.00 C
+ATOM 1135 HA LYS 68 -0.175 7.791 -3.568 1.00 0.00 H
+ATOM 1136 CB LYS 68 0.623 8.466 -1.692 1.00 0.00 C
+ATOM 1137 HB2 LYS 68 -0.106 7.914 -1.099 1.00 0.00 H
+ATOM 1138 HB3 LYS 68 1.595 8.428 -1.199 1.00 0.00 H
+ATOM 1139 CG LYS 68 0.178 9.914 -1.822 1.00 0.00 C
+ATOM 1140 HG2 LYS 68 0.951 10.508 -2.311 1.00 0.00 H
+ATOM 1141 HG3 LYS 68 -0.746 9.978 -2.396 1.00 0.00 H
+ATOM 1142 CD LYS 68 -0.060 10.450 -0.414 1.00 0.00 C
+ATOM 1143 HD2 LYS 68 -0.723 9.753 0.099 1.00 0.00 H
+ATOM 1144 HD3 LYS 68 0.902 10.478 0.097 1.00 0.00 H
+ATOM 1145 CE LYS 68 -0.678 11.835 -0.404 1.00 0.00 C
+ATOM 1146 HE2 LYS 68 -1.056 12.058 0.594 1.00 0.00 H
+ATOM 1147 HE3 LYS 68 -0.234 10.839 -0.410 1.00 0.00 H
+ATOM 1148 NZ LYS 68 0.349 12.835 -0.778 1.00 0.00 N
+ATOM 1149 HZ1 LYS 68 0.807 13.176 0.055 1.00 0.00 H
+ATOM 1150 HZ2 LYS 68 -0.092 13.606 -1.259 1.00 0.00 H
+ATOM 1151 HZ3 LYS 68 1.032 12.405 -1.386 1.00 0.00 H
+ATOM 1152 C LYS 68 1.832 8.390 -3.902 1.00 0.00 C
+ATOM 1153 O LYS 68 1.505 9.081 -4.867 1.00 0.00 O
+ATOM 1154 N LYS 69 3.097 8.189 -3.554 1.00 0.00 N
+ATOM 1155 H LYS 69 3.301 7.653 -2.723 1.00 0.00 H
+ATOM 1156 CA LYS 69 4.209 8.731 -4.353 1.00 0.00 C
+ATOM 1157 HA LYS 69 4.093 9.811 -4.447 1.00 0.00 H
+ATOM 1158 CB LYS 69 5.558 8.440 -3.701 1.00 0.00 C
+ATOM 1159 HB2 LYS 69 5.545 7.392 -3.403 1.00 0.00 H
+ATOM 1160 HB3 LYS 69 6.318 8.590 -4.468 1.00 0.00 H
+ATOM 1161 CG LYS 69 5.878 9.302 -2.499 1.00 0.00 C
+ATOM 1162 HG2 LYS 69 5.862 10.344 -2.817 1.00 0.00 H
+ATOM 1163 HG3 LYS 69 5.102 9.139 -1.751 1.00 0.00 H
+ATOM 1164 CD LYS 69 7.237 8.977 -1.899 1.00 0.00 C
+ATOM 1165 HD2 LYS 69 7.356 7.894 -1.875 1.00 0.00 H
+ATOM 1166 HD3 LYS 69 8.009 9.413 -2.533 1.00 0.00 H
+ATOM 1167 CE LYS 69 7.366 9.532 -0.489 1.00 0.00 C
+ATOM 1168 HE2 LYS 69 6.538 9.152 0.110 1.00 0.00 H
+ATOM 1169 HE3 LYS 69 7.306 9.118 -1.496 1.00 0.00 H
+ATOM 1170 NZ LYS 69 8.653 9.130 0.135 1.00 0.00 N
+ATOM 1171 HZ1 LYS 69 8.709 9.513 1.068 1.00 0.00 H
+ATOM 1172 HZ2 LYS 69 9.420 9.482 -0.420 1.00 0.00 H
+ATOM 1173 HZ3 LYS 69 8.705 8.122 0.181 1.00 0.00 H
+ATOM 1174 C LYS 69 4.213 8.160 -5.780 1.00 0.00 C
+ATOM 1175 O LYS 69 4.410 8.901 -6.740 1.00 0.00 O
+ATOM 1176 N ARG 70 3.985 6.858 -5.918 1.00 0.00 N
+ATOM 1177 H ARG 70 3.852 6.294 -5.091 1.00 0.00 H
+ATOM 1178 CA ARG 70 3.921 6.216 -7.232 1.00 0.00 C
+ATOM 1179 HA ARG 70 4.848 6.400 -7.776 1.00 0.00 H
+ATOM 1180 CB ARG 70 3.732 4.720 -7.091 1.00 0.00 C
+ATOM 1181 HB2 ARG 70 2.972 4.552 -6.328 1.00 0.00 H
+ATOM 1182 HB3 ARG 70 3.375 4.339 -8.048 1.00 0.00 H
+ATOM 1183 CG ARG 70 5.006 3.997 -6.703 1.00 0.00 C
+ATOM 1184 HG2 ARG 70 5.742 4.163 -7.490 1.00 0.00 H
+ATOM 1185 HG3 ARG 70 5.369 4.429 -5.770 1.00 0.00 H
+ATOM 1186 CD ARG 70 4.791 2.513 -6.520 1.00 0.00 C
+ATOM 1187 HD2 ARG 70 4.135 2.327 -5.670 1.00 0.00 H
+ATOM 1188 HD3 ARG 70 4.353 2.079 -7.419 1.00 0.00 H
+ATOM 1189 NE ARG 70 6.089 1.862 -6.266 1.00 0.00 N
+ATOM 1190 HE ARG 70 6.864 2.465 -6.029 1.00 0.00 H
+ATOM 1191 CZ ARG 70 6.337 0.552 -6.319 1.00 0.00 C
+ATOM 1192 NH1 ARG 70 5.380 -0.345 -6.590 1.00 0.00 N
+ATOM 1193 HH11 ARG 70 4.430 -0.039 -6.743 1.00 0.00 H
+ATOM 1194 HH12 ARG 70 5.609 -1.327 -6.642 1.00 0.00 H
+ATOM 1195 NH2 ARG 70 7.594 0.151 -6.144 1.00 0.00 N
+ATOM 1196 HH21 ARG 70 8.319 0.829 -5.959 1.00 0.00 H
+ATOM 1197 HH22 ARG 70 7.823 -0.831 -6.197 1.00 0.00 H
+ATOM 1198 C ARG 70 2.803 6.840 -8.069 1.00 0.00 C
+ATOM 1199 O ARG 70 2.998 7.150 -9.246 1.00 0.00 O
+ATOM 1200 N LEU 71 1.624 7.043 -7.475 1.00 0.00 N
+ATOM 1201 H LEU 71 1.491 6.756 -6.516 1.00 0.00 H
+ATOM 1202 CA LEU 71 0.523 7.678 -8.201 1.00 0.00 C
+ATOM 1203 HA LEU 71 0.391 7.184 -9.164 1.00 0.00 H
+ATOM 1204 CB LEU 71 -0.784 7.580 -7.420 1.00 0.00 C
+ATOM 1205 HB2 LEU 71 -0.512 7.896 -6.413 1.00 0.00 H
+ATOM 1206 HB3 LEU 71 -1.524 8.268 -7.829 1.00 0.00 H
+ATOM 1207 CG LEU 71 -1.373 6.170 -7.370 1.00 0.00 C
+ATOM 1208 HG LEU 71 -0.562 5.468 -7.175 1.00 0.00 H
+ATOM 1209 CD1 LEU 71 -2.436 6.034 -6.283 1.00 0.00 C
+ATOM 1210 HD11 LEU 71 -3.247 6.735 -6.478 1.00 0.00 H
+ATOM 1211 HD12 LEU 71 -2.828 5.017 -6.282 1.00 0.00 H
+ATOM 1212 HD13 LEU 71 -1.993 6.253 -5.311 1.00 0.00 H
+ATOM 1213 CD2 LEU 71 -1.932 5.785 -8.737 1.00 0.00 C
+ATOM 1214 HD21 LEU 71 -1.133 5.812 -9.478 1.00 0.00 H
+ATOM 1215 HD22 LEU 71 -2.349 4.779 -8.689 1.00 0.00 H
+ATOM 1216 HD23 LEU 71 -2.714 6.489 -9.022 1.00 0.00 H
+ATOM 1217 C LEU 71 0.812 9.127 -8.583 1.00 0.00 C
+ATOM 1218 O LEU 71 0.617 9.541 -9.732 1.00 0.00 O
+ATOM 1219 N GLU 72 1.303 9.900 -7.630 1.00 0.00 N
+ATOM 1220 H GLU 72 1.500 9.498 -6.725 1.00 0.00 H
+ATOM 1221 CA GLU 72 1.568 11.315 -7.849 1.00 0.00 C
+ATOM 1222 HA GLU 72 0.694 11.795 -8.290 1.00 0.00 H
+ATOM 1223 CB GLU 72 1.883 12.000 -6.519 1.00 0.00 C
+ATOM 1224 HB2 GLU 72 2.663 11.418 -6.028 1.00 0.00 H
+ATOM 1225 HB3 GLU 72 2.262 12.996 -6.746 1.00 0.00 H
+ATOM 1226 CG GLU 72 0.687 12.114 -5.601 1.00 0.00 C
+ATOM 1227 HG2 GLU 72 0.028 12.842 -6.074 1.00 0.00 H
+ATOM 1228 HG3 GLU 72 0.176 11.154 -5.530 1.00 0.00 H
+ATOM 1229 CD GLU 72 1.055 12.594 -4.210 1.00 0.00 C
+ATOM 1230 OE1 GLU 72 2.256 12.600 -3.848 1.00 0.00 O
+ATOM 1231 OE2 GLU 72 0.128 12.911 -3.463 1.00 0.00 O
+ATOM 1232 C GLU 72 2.717 11.528 -8.818 1.00 0.00 C
+ATOM 1233 O GLU 72 2.751 12.520 -9.534 1.00 0.00 O
+ATOM 1234 N ASN 73 3.647 10.587 -8.859 1.00 0.00 N
+ATOM 1235 H ASN 73 3.565 9.772 -8.268 1.00 0.00 H
+ATOM 1236 CA ASN 73 4.783 10.721 -9.749 1.00 0.00 C
+ATOM 1237 HA ASN 73 4.795 11.719 -10.187 1.00 0.00 H
+ATOM 1238 CB ASN 73 6.085 10.510 -8.982 1.00 0.00 C
+ATOM 1239 HB2 ASN 73 6.095 9.543 -8.480 1.00 0.00 H
+ATOM 1240 HB3 ASN 73 6.900 10.552 -9.705 1.00 0.00 H
+ATOM 1241 CG ASN 73 6.301 11.604 -7.939 1.00 0.00 C
+ATOM 1242 OD1 ASN 73 6.454 12.777 -8.297 1.00 0.00 O
+ATOM 1243 ND2 ASN 73 6.266 11.239 -6.652 1.00 0.00 N
+ATOM 1244 HD21 ASN 73 6.120 10.271 -6.405 1.00 0.00 H
+ATOM 1245 HD22 ASN 73 6.385 11.932 -5.927 1.00 0.00 H
+ATOM 1246 C ASN 73 4.653 9.863 -10.989 1.00 0.00 C
+ATOM 1247 O ASN 73 5.644 9.628 -11.682 1.00 0.00 O
+ATOM 1248 N ASN 74 3.419 9.438 -11.295 1.00 0.00 N
+ATOM 1249 H ASN 74 2.673 9.658 -10.651 1.00 0.00 H
+ATOM 1250 CA ASN 74 3.077 8.674 -12.504 1.00 0.00 C
+ATOM 1251 HA ASN 74 2.125 8.165 -12.354 1.00 0.00 H
+ATOM 1252 CB ASN 74 2.953 9.597 -13.731 1.00 0.00 C
+ATOM 1253 HB2 ASN 74 3.916 10.052 -13.963 1.00 0.00 H
+ATOM 1254 HB3 ASN 74 2.628 8.985 -14.573 1.00 0.00 H
+ATOM 1255 CG ASN 74 1.931 10.706 -13.512 1.00 0.00 C
+ATOM 1256 OD1 ASN 74 0.741 10.454 -13.283 1.00 0.00 O
+ATOM 1257 ND2 ASN 74 2.404 11.948 -13.547 1.00 0.00 N
+ATOM 1258 HD21 ASN 74 3.385 12.110 -13.724 1.00 0.00 H
+ATOM 1259 HD22 ASN 74 1.782 12.730 -13.396 1.00 0.00 H
+ATOM 1260 C ASN 74 4.077 7.553 -12.747 1.00 0.00 C
+ATOM 1261 O ASN 74 4.739 7.494 -13.783 1.00 0.00 O
+ATOM 1262 N TYR 75 4.200 6.663 -11.768 1.00 0.00 N
+ATOM 1263 H TYR 75 3.617 6.763 -10.949 1.00 0.00 H
+ATOM 1264 CA TYR 75 5.145 5.540 -11.822 1.00 0.00 C
+ATOM 1265 HA TYR 75 6.078 5.843 -12.298 1.00 0.00 H
+ATOM 1266 CB TYR 75 5.449 5.090 -10.393 1.00 0.00 C
+ATOM 1267 HB2 TYR 75 5.922 5.954 -9.925 1.00 0.00 H
+ATOM 1268 HB3 TYR 75 4.497 4.887 -9.902 1.00 0.00 H
+ATOM 1269 CG TYR 75 6.358 3.879 -10.256 1.00 0.00 C
+ATOM 1270 CD1 TYR 75 5.834 2.608 -10.006 1.00 0.00 C
+ATOM 1271 HD1 TYR 75 4.752 2.495 -9.939 1.00 0.00 H
+ATOM 1272 CE1 TYR 75 6.647 1.519 -9.846 1.00 0.00 C
+ATOM 1273 HE1 TYR 75 6.218 0.533 -9.668 1.00 0.00 H
+ATOM 1274 CZ TYR 75 8.007 1.669 -9.935 1.00 0.00 C
+ATOM 1275 OH TYR 75 8.830 0.596 -9.769 1.00 0.00 O
+ATOM 1276 HH TYR 75 9.327 0.446 -10.577 1.00 0.00 H
+ATOM 1277 CE2 TYR 75 8.563 2.916 -10.170 1.00 0.00 C
+ATOM 1278 HE2 TYR 75 9.646 3.029 -10.222 1.00 0.00 H
+ATOM 1279 CD2 TYR 75 7.745 4.016 -10.339 1.00 0.00 C
+ATOM 1280 HD2 TYR 75 8.182 4.995 -10.538 1.00 0.00 H
+ATOM 1281 C TYR 75 4.562 4.352 -12.601 1.00 0.00 C
+ATOM 1282 O TYR 75 5.309 3.534 -13.160 1.00 0.00 O
+ATOM 1283 N TYR 76 3.240 4.246 -12.615 1.00 0.00 N
+ATOM 1284 H TYR 76 2.678 4.996 -12.239 1.00 0.00 H
+ATOM 1285 CA TYR 76 2.582 3.058 -13.167 1.00 0.00 C
+ATOM 1286 HA TYR 76 3.211 2.179 -13.024 1.00 0.00 H
+ATOM 1287 CB TYR 76 1.263 2.829 -12.459 1.00 0.00 C
+ATOM 1288 HB2 TYR 76 0.697 3.742 -12.645 1.00 0.00 H
+ATOM 1289 HB3 TYR 76 0.757 1.986 -12.929 1.00 0.00 H
+ATOM 1290 CG TYR 76 1.360 2.592 -10.974 1.00 0.00 C
+ATOM 1291 CD1 TYR 76 1.917 1.407 -10.466 1.00 0.00 C
+ATOM 1292 HD1 TYR 76 2.320 0.669 -11.160 1.00 0.00 H
+ATOM 1293 CE1 TYR 76 1.958 1.171 -9.109 1.00 0.00 C
+ATOM 1294 HE1 TYR 76 2.396 0.253 -8.717 1.00 0.00 H
+ATOM 1295 CZ TYR 76 1.418 2.117 -8.233 1.00 0.00 C
+ATOM 1296 OH TYR 76 1.410 1.927 -6.873 1.00 0.00 O
+ATOM 1297 HH TYR 76 1.875 2.650 -6.446 1.00 0.00 H
+ATOM 1298 CE2 TYR 76 0.885 3.285 -8.719 1.00 0.00 C
+ATOM 1299 HE2 TYR 76 0.491 4.033 -8.031 1.00 0.00 H
+ATOM 1300 CD2 TYR 76 0.848 3.512 -10.077 1.00 0.00 C
+ATOM 1301 HD2 TYR 76 0.409 4.431 -10.464 1.00 0.00 H
+ATOM 1302 C TYR 76 2.316 3.151 -14.672 1.00 0.00 C
+ATOM 1303 O TYR 76 2.149 4.231 -15.228 1.00 0.00 O
+ATOM 1304 N TRP 77 2.296 1.982 -15.317 1.00 0.00 N
+ATOM 1305 H TRP 77 2.708 1.179 -14.864 1.00 0.00 H
+ATOM 1306 CA TRP 77 1.713 1.805 -16.635 1.00 0.00 C
+ATOM 1307 HA TRP 77 1.831 2.724 -17.209 1.00 0.00 H
+ATOM 1308 CB TRP 77 2.389 0.668 -17.391 1.00 0.00 C
+ATOM 1309 HB2 TRP 77 3.471 0.797 -17.383 1.00 0.00 H
+ATOM 1310 HB3 TRP 77 2.133 -0.275 -16.908 1.00 0.00 H
+ATOM 1311 CG TRP 77 1.981 0.537 -18.834 1.00 0.00 C
+ATOM 1312 CD1 TRP 77 1.082 -0.357 -19.358 1.00 0.00 C
+ATOM 1313 HD1 TRP 77 0.609 -1.045 -18.657 1.00 0.00 H
+ATOM 1314 NE1 TRP 77 0.970 -0.178 -20.721 1.00 0.00 N
+ATOM 1315 HE1 TRP 77 0.379 -0.717 -21.337 1.00 0.00 H
+ATOM 1316 CE2 TRP 77 1.793 0.852 -21.103 1.00 0.00 C
+ATOM 1317 CZ2 TRP 77 2.008 1.420 -22.359 1.00 0.00 C
+ATOM 1318 HZ2 TRP 77 1.443 1.028 -23.205 1.00 0.00 H
+ATOM 1319 CH2 TRP 77 2.932 2.453 -22.454 1.00 0.00 C
+ATOM 1320 HH2 TRP 77 3.168 2.890 -23.424 1.00 0.00 H
+ATOM 1321 CZ3 TRP 77 3.577 2.952 -21.304 1.00 0.00 C
+ATOM 1322 HZ3 TRP 77 4.276 3.785 -21.381 1.00 0.00 H
+ATOM 1323 CE3 TRP 77 3.349 2.409 -20.052 1.00 0.00 C
+ATOM 1324 HE3 TRP 77 3.897 2.823 -19.205 1.00 0.00 H
+ATOM 1325 CD2 TRP 77 2.437 1.333 -19.929 1.00 0.00 C
+ATOM 1326 C TRP 77 0.207 1.528 -16.585 1.00 0.00 C
+ATOM 1327 O TRP 77 -0.555 2.083 -17.424 1.00 0.00 O
+ATOM 1328 N ASN 78 -0.258 0.684 -15.652 1.00 0.00 N
+ATOM 1329 H ASN 78 0.371 0.310 -14.956 1.00 0.00 H
+ATOM 1330 CA ASN 78 -1.654 0.305 -15.636 1.00 0.00 C
+ATOM 1331 HA ASN 78 -2.249 1.116 -16.057 1.00 0.00 H
+ATOM 1332 CB ASN 78 -1.912 -0.974 -16.458 1.00 0.00 C
+ATOM 1333 HB2 ASN 78 -2.976 -1.176 -16.583 1.00 0.00 H
+ATOM 1334 HB3 ASN 78 -1.468 -0.756 -17.429 1.00 0.00 H
+ATOM 1335 CG ASN 78 -1.251 -2.206 -15.891 1.00 0.00 C
+ATOM 1336 OD1 ASN 78 -1.183 -2.373 -14.671 1.00 0.00 O
+ATOM 1337 ND2 ASN 78 -0.856 -3.125 -16.746 1.00 0.00 N
+ATOM 1338 HD21 ASN 78 -0.963 -2.971 -17.738 1.00 0.00 H
+ATOM 1339 HD22 ASN 78 -0.445 -3.984 -16.410 1.00 0.00 H
+ATOM 1340 C ASN 78 -2.205 0.218 -14.227 1.00 0.00 C
+ATOM 1341 O ASN 78 -1.451 0.207 -13.249 1.00 0.00 O
+ATOM 1342 N ALA 79 -3.527 0.162 -14.130 1.00 0.00 N
+ATOM 1343 H ALA 79 -4.075 0.183 -14.978 1.00 0.00 H
+ATOM 1344 CA ALA 79 -4.215 0.072 -12.865 1.00 0.00 C
+ATOM 1345 HA ALA 79 -3.919 0.908 -12.231 1.00 0.00 H
+ATOM 1346 CB ALA 79 -5.696 0.158 -13.114 1.00 0.00 C
+ATOM 1347 HB1 ALA 79 -6.009 -0.678 -13.740 1.00 0.00 H
+ATOM 1348 HB2 ALA 79 -6.228 0.118 -12.163 1.00 0.00 H
+ATOM 1349 HB3 ALA 79 -5.926 1.096 -13.619 1.00 0.00 H
+ATOM 1350 C ALA 79 -3.880 -1.204 -12.120 1.00 0.00 C
+ATOM 1351 O ALA 79 -3.797 -1.195 -10.884 1.00 0.00 O
+ATOM 1352 N GLN 80 -3.684 -2.304 -12.828 1.00 0.00 N
+ATOM 1353 H GLN 80 -3.723 -2.262 -13.836 1.00 0.00 H
+ATOM 1354 CA GLN 80 -3.411 -3.580 -12.168 1.00 0.00 C
+ATOM 1355 HA GLN 80 -4.213 -3.814 -11.468 1.00 0.00 H
+ATOM 1356 CB GLN 80 -3.320 -4.700 -13.196 1.00 0.00 C
+ATOM 1357 HB2 GLN 80 -4.297 -4.751 -13.676 1.00 0.00 H
+ATOM 1358 HB3 GLN 80 -2.574 -4.383 -13.925 1.00 0.00 H
+ATOM 1359 CG GLN 80 -2.947 -6.076 -12.654 1.00 0.00 C
+ATOM 1360 HG2 GLN 80 -1.923 -6.041 -12.281 1.00 0.00 H
+ATOM 1361 HG3 GLN 80 -3.623 -6.326 -11.836 1.00 0.00 H
+ATOM 1362 CD GLN 80 -3.041 -7.162 -13.711 1.00 0.00 C
+ATOM 1363 OE1 GLN 80 -2.523 -7.019 -14.819 1.00 0.00 O
+ATOM 1364 NE2 GLN 80 -3.708 -8.257 -13.366 1.00 0.00 N
+ATOM 1365 HE21 GLN 80 -4.117 -8.330 -12.445 1.00 0.00 H
+ATOM 1366 HE22 GLN 80 -3.807 -9.017 -14.024 1.00 0.00 H
+ATOM 1367 C GLN 80 -2.143 -3.517 -11.323 1.00 0.00 C
+ATOM 1368 O GLN 80 -2.094 -4.105 -10.241 1.00 0.00 O
+ATOM 1369 N GLU 81 -1.113 -2.811 -11.785 1.00 0.00 N
+ATOM 1370 H GLU 81 -1.166 -2.372 -12.693 1.00 0.00 H
+ATOM 1371 CA GLU 81 0.107 -2.672 -10.965 1.00 0.00 C
+ATOM 1372 HA GLU 81 0.558 -3.652 -10.806 1.00 0.00 H
+ATOM 1373 CB GLU 81 1.118 -1.781 -11.661 1.00 0.00 C
+ATOM 1374 HB2 GLU 81 0.558 -0.901 -11.978 1.00 0.00 H
+ATOM 1375 HB3 GLU 81 1.834 -1.497 -10.889 1.00 0.00 H
+ATOM 1376 CG GLU 81 1.854 -2.358 -12.839 1.00 0.00 C
+ATOM 1377 HG2 GLU 81 2.474 -3.165 -12.449 1.00 0.00 H
+ATOM 1378 HG3 GLU 81 1.203 -2.746 -13.623 1.00 0.00 H
+ATOM 1379 CD GLU 81 2.743 -1.270 -13.413 1.00 0.00 C
+ATOM 1380 OE1 GLU 81 3.925 -1.184 -12.999 1.00 0.00 O
+ATOM 1381 OE2 GLU 81 2.222 -0.473 -14.195 1.00 0.00 O
+ATOM 1382 C GLU 81 -0.181 -2.012 -9.628 1.00 0.00 C
+ATOM 1383 O GLU 81 0.353 -2.402 -8.594 1.00 0.00 O
+ATOM 1384 N CYS 82 -1.039 -0.996 -9.643 1.00 0.00 N
+ATOM 1385 H CYS 82 -1.500 -0.744 -10.505 1.00 0.00 H
+ATOM 1386 CA CYS 82 -1.321 -0.241 -8.423 1.00 0.00 C
+ATOM 1387 HA CYS 82 -0.398 -0.031 -7.882 1.00 0.00 H
+ATOM 1388 CB CYS 82 -1.981 1.087 -8.797 1.00 0.00 C
+ATOM 1389 HB2 CYS 82 -1.303 1.710 -9.381 1.00 0.00 H
+ATOM 1390 HB3 CYS 82 -2.899 0.923 -9.361 1.00 0.00 H
+ATOM 1391 SG CYS 82 -2.446 2.066 -7.360 1.00 0.00 S
+ATOM 1392 HG CYS 82 -1.386 2.215 -6.560 1.00 0.00 H
+ATOM 1393 C CYS 82 -2.234 -1.059 -7.491 1.00 0.00 C
+ATOM 1394 O CYS 82 -2.008 -1.144 -6.280 1.00 0.00 O
+ATOM 1395 N ILE 83 -3.258 -1.689 -8.063 1.00 0.00 N
+ATOM 1396 H ILE 83 -3.439 -1.530 -9.044 1.00 0.00 H
+ATOM 1397 CA ILE 83 -4.133 -2.605 -7.324 1.00 0.00 C
+ATOM 1398 HA ILE 83 -4.619 -2.116 -6.480 1.00 0.00 H
+ATOM 1399 CB ILE 83 -5.211 -3.215 -8.258 1.00 0.00 C
+ATOM 1400 HB ILE 83 -4.734 -3.485 -9.200 1.00 0.00 H
+ATOM 1401 CG2 ILE 83 -5.862 -4.455 -7.642 1.00 0.00 C
+ATOM 1402 HG21 ILE 83 -6.339 -4.185 -6.700 1.00 0.00 H
+ATOM 1403 HG22 ILE 83 -6.611 -4.851 -8.328 1.00 0.00 H
+ATOM 1404 HG23 ILE 83 -5.100 -5.213 -7.459 1.00 0.00 H
+ATOM 1405 CG1 ILE 83 -6.260 -2.140 -8.607 1.00 0.00 C
+ATOM 1406 HG12 ILE 83 -6.895 -2.030 -7.728 1.00 0.00 H
+ATOM 1407 HG13 ILE 83 -5.710 -1.214 -8.775 1.00 0.00 H
+ATOM 1408 CD1 ILE 83 -7.121 -2.443 -9.818 1.00 0.00 C
+ATOM 1409 HD11 ILE 83 -7.672 -3.369 -9.651 1.00 0.00 H
+ATOM 1410 HD12 ILE 83 -7.825 -1.626 -9.978 1.00 0.00 H
+ATOM 1411 HD13 ILE 83 -6.486 -2.552 -10.697 1.00 0.00 H
+ATOM 1412 C ILE 83 -3.297 -3.689 -6.632 1.00 0.00 C
+ATOM 1413 O ILE 83 -3.514 -3.998 -5.463 1.00 0.00 O
+ATOM 1414 N GLN 84 -2.309 -4.233 -7.355 1.00 0.00 N
+ATOM 1415 H GLN 84 -2.175 -3.941 -8.312 1.00 0.00 H
+ATOM 1416 CA GLN 84 -1.427 -5.238 -6.783 1.00 0.00 C
+ATOM 1417 HA GLN 84 -2.014 -6.080 -6.416 1.00 0.00 H
+ATOM 1418 CB GLN 84 -0.449 -5.748 -7.838 1.00 0.00 C
+ATOM 1419 HB2 GLN 84 -1.054 -6.106 -8.671 1.00 0.00 H
+ATOM 1420 HB3 GLN 84 0.135 -4.885 -8.158 1.00 0.00 H
+ATOM 1421 CG GLN 84 0.488 -6.852 -7.383 1.00 0.00 C
+ATOM 1422 HG2 GLN 84 0.864 -6.641 -6.382 1.00 0.00 H
+ATOM 1423 HG3 GLN 84 -0.070 -7.788 -7.371 1.00 0.00 H
+ATOM 1424 CD GLN 84 1.668 -7.003 -8.321 1.00 0.00 C
+ATOM 1425 OE1 GLN 84 1.498 -7.108 -9.540 1.00 0.00 O
+ATOM 1426 NE2 GLN 84 2.876 -6.987 -7.758 1.00 0.00 N
+ATOM 1427 HE21 GLN 84 2.965 -6.889 -6.757 1.00 0.00 H
+ATOM 1428 HE22 GLN 84 3.702 -7.073 -8.333 1.00 0.00 H
+ATOM 1429 C GLN 84 -0.665 -4.676 -5.580 1.00 0.00 C
+ATOM 1430 O GLN 84 -0.501 -5.374 -4.565 1.00 0.00 O
+ATOM 1431 N ASP 85 -0.192 -3.432 -5.682 1.00 0.00 N
+ATOM 1432 H ASP 85 -0.288 -2.925 -6.550 1.00 0.00 H
+ATOM 1433 CA ASP 85 0.467 -2.802 -4.534 1.00 0.00 C
+ATOM 1434 HA ASP 85 1.316 -3.410 -4.222 1.00 0.00 H
+ATOM 1435 CB ASP 85 0.973 -1.403 -4.893 1.00 0.00 C
+ATOM 1436 HB2 ASP 85 0.173 -0.885 -5.423 1.00 0.00 H
+ATOM 1437 HB3 ASP 85 1.184 -0.884 -3.958 1.00 0.00 H
+ATOM 1438 CG ASP 85 2.221 -1.420 -5.754 1.00 0.00 C
+ATOM 1439 OD1 ASP 85 2.858 -2.478 -5.888 1.00 0.00 O
+ATOM 1440 OD2 ASP 85 2.570 -0.345 -6.316 1.00 0.00 O
+ATOM 1441 C ASP 85 -0.434 -2.725 -3.306 1.00 0.00 C
+ATOM 1442 O ASP 85 0.008 -3.044 -2.188 1.00 0.00 O
+ATOM 1443 N PHE 86 -1.691 -2.319 -3.471 1.00 0.00 N
+ATOM 1444 H PHE 86 -2.012 -2.019 -4.380 1.00 0.00 H
+ATOM 1445 CA PHE 86 -2.606 -2.310 -2.328 1.00 0.00 C
+ATOM 1446 HA PHE 86 -2.181 -1.693 -1.537 1.00 0.00 H
+ATOM 1447 CB PHE 86 -3.986 -1.748 -2.701 1.00 0.00 C
+ATOM 1448 HB2 PHE 86 -4.202 -2.101 -3.709 1.00 0.00 H
+ATOM 1449 HB3 PHE 86 -4.776 -2.075 -2.025 1.00 0.00 H
+ATOM 1450 CG PHE 86 -4.054 -0.249 -2.747 1.00 0.00 C
+ATOM 1451 CD1 PHE 86 -4.237 0.463 -1.571 1.00 0.00 C
+ATOM 1452 HD1 PHE 86 -4.317 -0.067 -0.622 1.00 0.00 H
+ATOM 1453 CE1 PHE 86 -4.318 1.849 -1.602 1.00 0.00 C
+ATOM 1454 HE1 PHE 86 -4.417 2.397 -0.665 1.00 0.00 H
+ATOM 1455 CZ PHE 86 -4.275 2.529 -2.794 1.00 0.00 C
+ATOM 1456 HZ PHE 86 -4.352 3.616 -2.817 1.00 0.00 H
+ATOM 1457 CE2 PHE 86 -4.132 1.822 -3.971 1.00 0.00 C
+ATOM 1458 HE2 PHE 86 -4.105 2.352 -4.923 1.00 0.00 H
+ATOM 1459 CD2 PHE 86 -4.022 0.436 -3.943 1.00 0.00 C
+ATOM 1460 HD2 PHE 86 -3.909 -0.121 -4.873 1.00 0.00 H
+ATOM 1461 C PHE 86 -2.779 -3.724 -1.755 1.00 0.00 C
+ATOM 1462 O PHE 86 -2.720 -3.926 -0.548 1.00 0.00 O
+ATOM 1463 N ASN 87 -2.955 -4.710 -2.625 1.00 0.00 N
+ATOM 1464 H ASN 87 -2.982 -4.511 -3.615 1.00 0.00 H
+ATOM 1465 CA ASN 87 -3.108 -6.074 -2.154 1.00 0.00 C
+ATOM 1466 HA ASN 87 -3.840 -6.104 -1.347 1.00 0.00 H
+ATOM 1467 CB ASN 87 -3.583 -6.973 -3.270 1.00 0.00 C
+ATOM 1468 HB2 ASN 87 -3.040 -6.757 -4.190 1.00 0.00 H
+ATOM 1469 HB3 ASN 87 -3.396 -8.005 -2.973 1.00 0.00 H
+ATOM 1470 CG ASN 87 -5.060 -6.806 -3.531 1.00 0.00 C
+ATOM 1471 OD1 ASN 87 -5.850 -6.705 -2.581 1.00 0.00 O
+ATOM 1472 ND2 ASN 87 -5.441 -6.744 -4.776 1.00 0.00 N
+ATOM 1473 HD21 ASN 87 -4.759 -6.819 -5.517 1.00 0.00 H
+ATOM 1474 HD22 ASN 87 -6.418 -6.620 -5.000 1.00 0.00 H
+ATOM 1475 C ASN 87 -1.883 -6.635 -1.471 1.00 0.00 C
+ATOM 1476 O ASN 87 -1.997 -7.349 -0.465 1.00 0.00 O
+ATOM 1477 N THR 88 -0.699 -6.269 -1.948 1.00 0.00 N
+ATOM 1478 H THR 88 -0.653 -5.741 -2.808 1.00 0.00 H
+ATOM 1479 CA THR 88 0.535 -6.613 -1.256 1.00 0.00 C
+ATOM 1480 HA THR 88 0.595 -7.696 -1.144 1.00 0.00 H
+ATOM 1481 CB THR 88 1.745 -6.136 -2.080 1.00 0.00 C
+ATOM 1482 HB THR 88 1.644 -5.066 -2.260 1.00 0.00 H
+ATOM 1483 CG2 THR 88 3.020 -6.400 -1.362 1.00 0.00 C
+ATOM 1484 HG21 THR 88 3.121 -7.470 -1.182 1.00 0.00 H
+ATOM 1485 HG22 THR 88 3.857 -6.053 -1.968 1.00 0.00 H
+ATOM 1486 HG23 THR 88 3.017 -5.871 -0.409 1.00 0.00 H
+ATOM 1487 OG1 THR 88 1.739 -6.872 -3.297 1.00 0.00 O
+ATOM 1488 HG1 THR 88 1.810 -7.810 -3.104 1.00 0.00 H
+ATOM 1489 C THR 88 0.557 -6.027 0.148 1.00 0.00 C
+ATOM 1490 O THR 88 0.941 -6.714 1.090 1.00 0.00 O
+ATOM 1491 N MET 89 0.200 -4.759 0.271 1.00 0.00 N
+ATOM 1492 H MET 89 -0.065 -4.234 -0.550 1.00 0.00 H
+ATOM 1493 CA MET 89 0.184 -4.117 1.560 1.00 0.00 C
+ATOM 1494 HA MET 89 1.184 -4.125 1.993 1.00 0.00 H
+ATOM 1495 CB MET 89 -0.275 -2.665 1.417 1.00 0.00 C
+ATOM 1496 HB2 MET 89 0.421 -2.154 0.752 1.00 0.00 H
+ATOM 1497 HB3 MET 89 -1.269 -2.667 0.969 1.00 0.00 H
+ATOM 1498 CG MET 89 -0.323 -1.938 2.761 1.00 0.00 C
+ATOM 1499 HG2 MET 89 -0.973 -2.480 3.448 1.00 0.00 H
+ATOM 1500 HG3 MET 89 0.681 -1.879 3.182 1.00 0.00 H
+ATOM 1501 SD MET 89 -0.966 -0.271 2.527 1.00 0.00 S
+ATOM 1502 CE MET 89 -2.713 -0.589 2.346 1.00 0.00 C
+ATOM 1503 HE1 MET 89 -3.090 -1.075 3.246 1.00 0.00 H
+ATOM 1504 HE2 MET 89 -3.240 0.353 2.194 1.00 0.00 H
+ATOM 1505 HE3 MET 89 -2.877 -1.240 1.487 1.00 0.00 H
+ATOM 1506 C MET 89 -0.729 -4.880 2.532 1.00 0.00 C
+ATOM 1507 O MET 89 -0.339 -5.146 3.698 1.00 0.00 O
+ATOM 1508 N PHE 90 -1.949 -5.208 2.114 1.00 0.00 N
+ATOM 1509 H PHE 90 -2.236 -4.987 1.171 1.00 0.00 H
+ATOM 1510 CA PHE 90 -2.867 -5.883 3.012 1.00 0.00 C
+ATOM 1511 HA PHE 90 -2.931 -5.320 3.943 1.00 0.00 H
+ATOM 1512 CB PHE 90 -4.265 -6.004 2.420 1.00 0.00 C
+ATOM 1513 HB2 PHE 90 -4.213 -6.536 1.470 1.00 0.00 H
+ATOM 1514 HB3 PHE 90 -4.917 -6.546 3.105 1.00 0.00 H
+ATOM 1515 CG PHE 90 -4.941 -4.677 2.137 1.00 0.00 C
+ATOM 1516 CD1 PHE 90 -5.041 -3.701 3.133 1.00 0.00 C
+ATOM 1517 HD1 PHE 90 -4.622 -3.907 4.118 1.00 0.00 H
+ATOM 1518 CE1 PHE 90 -5.661 -2.488 2.884 1.00 0.00 C
+ATOM 1519 HE1 PHE 90 -5.743 -1.735 3.668 1.00 0.00 H
+ATOM 1520 CZ PHE 90 -6.177 -2.238 1.632 1.00 0.00 C
+ATOM 1521 HZ PHE 90 -6.655 -1.279 1.434 1.00 0.00 H
+ATOM 1522 CE2 PHE 90 -6.094 -3.183 0.637 1.00 0.00 C
+ATOM 1523 HE2 PHE 90 -6.511 -2.964 -0.346 1.00 0.00 H
+ATOM 1524 CD2 PHE 90 -5.484 -4.409 0.876 1.00 0.00 C
+ATOM 1525 HD2 PHE 90 -5.431 -5.155 0.083 1.00 0.00 H
+ATOM 1526 C PHE 90 -2.346 -7.273 3.364 1.00 0.00 C
+ATOM 1527 O PHE 90 -2.313 -7.674 4.535 1.00 0.00 O
+ATOM 1528 N THR 91 -1.907 -8.015 2.352 1.00 0.00 N
+ATOM 1529 H THR 91 -1.933 -7.635 1.417 1.00 0.00 H
+ATOM 1530 CA THR 91 -1.387 -9.366 2.556 1.00 0.00 C
+ATOM 1531 HA THR 91 -2.139 -9.997 3.030 1.00 0.00 H
+ATOM 1532 CB THR 91 -0.993 -10.000 1.202 1.00 0.00 C
+ATOM 1533 HB THR 91 -0.268 -9.350 0.712 1.00 0.00 H
+ATOM 1534 CG2 THR 91 -0.386 -11.381 1.396 1.00 0.00 C
+ATOM 1535 HG21 THR 91 -1.111 -12.031 1.886 1.00 0.00 H
+ATOM 1536 HG22 THR 91 -0.119 -11.801 0.426 1.00 0.00 H
+ATOM 1537 HG23 THR 91 0.508 -11.302 2.015 1.00 0.00 H
+ATOM 1538 OG1 THR 91 -2.158 -10.105 0.379 1.00 0.00 O
+ATOM 1539 HG1 THR 91 -2.799 -10.680 0.804 1.00 0.00 H
+ATOM 1540 C THR 91 -0.210 -9.385 3.525 1.00 0.00 C
+ATOM 1541 O THR 91 -0.130 -10.260 4.390 1.00 0.00 O
+ATOM 1542 N ASN 92 0.713 -8.424 3.406 1.00 0.00 N
+ATOM 1543 H ASN 92 0.621 -7.727 2.680 1.00 0.00 H
+ATOM 1544 CA ASN 92 1.851 -8.375 4.316 1.00 0.00 C
+ATOM 1545 HA ASN 92 2.438 -9.287 4.210 1.00 0.00 H
+ATOM 1546 CB ASN 92 2.751 -7.178 4.017 1.00 0.00 C
+ATOM 1547 HB2 ASN 92 2.115 -6.294 3.982 1.00 0.00 H
+ATOM 1548 HB3 ASN 92 3.483 -7.067 4.817 1.00 0.00 H
+ATOM 1549 CG ASN 92 3.490 -7.296 2.697 1.00 0.00 C
+ATOM 1550 OD1 ASN 92 3.601 -8.367 2.100 1.00 0.00 O
+ATOM 1551 ND2 ASN 92 4.022 -6.173 2.259 1.00 0.00 N
+ATOM 1552 HD21 ASN 92 3.911 -5.321 2.790 1.00 0.00 H
+ATOM 1553 HD22 ASN 92 4.540 -6.164 1.392 1.00 0.00 H
+ATOM 1554 C ASN 92 1.387 -8.265 5.754 1.00 0.00 C
+ATOM 1555 O ASN 92 1.929 -8.908 6.657 1.00 0.00 O
+ATOM 1556 N CYS 93 0.374 -7.436 5.981 1.00 0.00 N
+ATOM 1557 H CYS 93 -0.057 -6.952 5.207 1.00 0.00 H
+ATOM 1558 CA CYS 93 -0.117 -7.219 7.316 1.00 0.00 C
+ATOM 1559 HA CYS 93 0.700 -6.904 7.965 1.00 0.00 H
+ATOM 1560 CB CYS 93 -1.184 -6.135 7.318 1.00 0.00 C
+ATOM 1561 HB2 CYS 93 -0.756 -5.212 6.927 1.00 0.00 H
+ATOM 1562 HB3 CYS 93 -2.012 -6.448 6.682 1.00 0.00 H
+ATOM 1563 SG CYS 93 -1.907 -5.715 8.905 1.00 0.00 S
+ATOM 1564 HG CYS 93 -3.038 -6.406 9.076 1.00 0.00 H
+ATOM 1565 C CYS 93 -0.705 -8.518 7.885 1.00 0.00 C
+ATOM 1566 O CYS 93 -0.437 -8.901 9.030 1.00 0.00 O
+ATOM 1567 N TYR 94 -1.468 -9.241 7.065 1.00 0.00 N
+ATOM 1568 H TYR 94 -1.623 -8.916 6.121 1.00 0.00 H
+ATOM 1569 CA TYR 94 -2.087 -10.496 7.501 1.00 0.00 C
+ATOM 1570 HA TYR 94 -2.543 -10.360 8.482 1.00 0.00 H
+ATOM 1571 CB TYR 94 -3.169 -10.933 6.517 1.00 0.00 C
+ATOM 1572 HB2 TYR 94 -2.621 -11.157 5.602 1.00 0.00 H
+ATOM 1573 HB3 TYR 94 -3.657 -11.838 6.878 1.00 0.00 H
+ATOM 1574 CG TYR 94 -4.218 -9.872 6.232 1.00 0.00 C
+ATOM 1575 CD1 TYR 94 -4.681 -9.029 7.241 1.00 0.00 C
+ATOM 1576 HD1 TYR 94 -4.273 -9.133 8.246 1.00 0.00 H
+ATOM 1577 CE1 TYR 94 -5.642 -8.074 6.982 1.00 0.00 C
+ATOM 1578 HE1 TYR 94 -5.973 -7.392 7.765 1.00 0.00 H
+ATOM 1579 CZ TYR 94 -6.174 -7.979 5.719 1.00 0.00 C
+ATOM 1580 OH TYR 94 -7.136 -7.024 5.478 1.00 0.00 O
+ATOM 1581 HH TYR 94 -7.998 -7.443 5.431 1.00 0.00 H
+ATOM 1582 CE2 TYR 94 -5.766 -8.837 4.691 1.00 0.00 C
+ATOM 1583 HE2 TYR 94 -6.200 -8.773 3.693 1.00 0.00 H
+ATOM 1584 CD2 TYR 94 -4.793 -9.779 4.962 1.00 0.00 C
+ATOM 1585 HD2 TYR 94 -4.464 -10.463 4.180 1.00 0.00 H
+ATOM 1586 C TYR 94 -1.047 -11.598 7.703 1.00 0.00 C
+ATOM 1587 O TYR 94 -1.192 -12.434 8.629 1.00 0.00 O
+ATOM 1588 N ILE 95 -0.012 -11.614 6.869 1.00 0.00 N
+ATOM 1589 H ILE 95 0.029 -10.943 6.115 1.00 0.00 H
+ATOM 1590 CA ILE 95 1.062 -12.582 7.024 1.00 0.00 C
+ATOM 1591 HA ILE 95 0.661 -13.586 7.159 1.00 0.00 H
+ATOM 1592 CB ILE 95 2.026 -12.575 5.840 1.00 0.00 C
+ATOM 1593 HB ILE 95 2.294 -11.547 5.597 1.00 0.00 H
+ATOM 1594 CG2 ILE 95 3.285 -13.356 6.200 1.00 0.00 C
+ATOM 1595 HG21 ILE 95 3.018 -14.385 6.443 1.00 0.00 H
+ATOM 1596 HG22 ILE 95 3.972 -13.350 5.353 1.00 0.00 H
+ATOM 1597 HG23 ILE 95 3.767 -12.893 7.061 1.00 0.00 H
+ATOM 1598 CG1 ILE 95 1.357 -13.141 4.587 1.00 0.00 C
+ATOM 1599 HG12 ILE 95 1.160 -14.199 4.762 1.00 0.00 H
+ATOM 1600 HG13 ILE 95 0.413 -12.615 4.445 1.00 0.00 H
+ATOM 1601 CD1 ILE 95 2.205 -12.987 3.357 1.00 0.00 C
+ATOM 1602 HD11 ILE 95 3.149 -13.513 3.498 1.00 0.00 H
+ATOM 1603 HD12 ILE 95 1.680 -13.406 2.498 1.00 0.00 H
+ATOM 1604 HD13 ILE 95 2.402 -11.930 3.181 1.00 0.00 H
+ATOM 1605 C ILE 95 1.829 -12.341 8.309 1.00 0.00 C
+ATOM 1606 O ILE 95 2.008 -13.275 9.146 1.00 0.00 O
+ATOM 1607 N TYR 96 2.273 -11.107 8.515 1.00 0.00 N
+ATOM 1608 H TYR 96 2.026 -10.364 7.878 1.00 0.00 H
+ATOM 1609 CA TYR 96 3.119 -10.835 9.667 1.00 0.00 C
+ATOM 1610 HA TYR 96 3.880 -11.610 9.759 1.00 0.00 H
+ATOM 1611 CB TYR 96 3.820 -9.473 9.507 1.00 0.00 C
+ATOM 1612 HB2 TYR 96 4.376 -9.528 8.571 1.00 0.00 H
+ATOM 1613 HB3 TYR 96 3.097 -8.659 9.452 1.00 0.00 H
+ATOM 1614 CG TYR 96 4.771 -9.220 10.639 1.00 0.00 C
+ATOM 1615 CD1 TYR 96 5.997 -9.896 10.707 1.00 0.00 C
+ATOM 1616 HD1 TYR 96 6.278 -10.585 9.910 1.00 0.00 H
+ATOM 1617 CE1 TYR 96 6.852 -9.692 11.783 1.00 0.00 C
+ATOM 1618 HE1 TYR 96 7.807 -10.216 11.824 1.00 0.00 H
+ATOM 1619 CZ TYR 96 6.490 -8.821 12.809 1.00 0.00 C
+ATOM 1620 OH TYR 96 7.337 -8.630 13.873 1.00 0.00 O
+ATOM 1621 HH TYR 96 8.148 -8.217 13.566 1.00 0.00 H
+ATOM 1622 CE2 TYR 96 5.283 -8.150 12.756 1.00 0.00 C
+ATOM 1623 HE2 TYR 96 4.999 -7.460 13.551 1.00 0.00 H
+ATOM 1624 CD2 TYR 96 4.433 -8.359 11.686 1.00 0.00 C
+ATOM 1625 HD2 TYR 96 3.472 -7.846 11.645 1.00 0.00 H
+ATOM 1626 C TYR 96 2.424 -10.964 11.024 1.00 0.00 C
+ATOM 1627 O TYR 96 2.987 -11.493 11.963 1.00 0.00 O
+ATOM 1628 N ASN 97 1.204 -10.458 11.104 1.00 0.00 N
+ATOM 1629 H ASN 97 0.745 -10.172 10.251 1.00 0.00 H
+ATOM 1630 CA ASN 97 0.490 -10.293 12.365 1.00 0.00 C
+ATOM 1631 HA ASN 97 1.182 -10.256 13.206 1.00 0.00 H
+ATOM 1632 CB ASN 97 -0.269 -8.976 12.301 1.00 0.00 C
+ATOM 1633 HB2 ASN 97 -0.897 -8.978 11.410 1.00 0.00 H
+ATOM 1634 HB3 ASN 97 -0.897 -8.882 13.187 1.00 0.00 H
+ATOM 1635 CG ASN 97 0.658 -7.782 12.237 1.00 0.00 C
+ATOM 1636 OD1 ASN 97 1.268 -7.411 13.220 1.00 0.00 O
+ATOM 1637 ND2 ASN 97 0.755 -7.178 11.069 1.00 0.00 N
+ATOM 1638 HD21 ASN 97 0.228 -7.520 10.278 1.00 0.00 H
+ATOM 1639 HD22 ASN 97 1.357 -6.374 10.965 1.00 0.00 H
+ATOM 1640 C ASN 97 -0.443 -11.478 12.668 1.00 0.00 C
+ATOM 1641 O ASN 97 -0.503 -12.430 11.905 1.00 0.00 O
+ATOM 1642 N LYS 98 -1.199 -11.416 13.771 1.00 0.00 N
+ATOM 1643 H LYS 98 -1.168 -10.579 14.335 1.00 0.00 H
+ATOM 1644 CA LYS 98 -2.091 -12.543 14.200 1.00 0.00 C
+ATOM 1645 HA LYS 98 -1.867 -13.414 13.584 1.00 0.00 H
+ATOM 1646 CB LYS 98 -1.911 -12.930 15.686 1.00 0.00 C
+ATOM 1647 HB2 LYS 98 -2.607 -12.302 16.243 1.00 0.00 H
+ATOM 1648 HB3 LYS 98 -2.222 -13.972 15.761 1.00 0.00 H
+ATOM 1649 CG LYS 98 -0.512 -12.775 16.267 1.00 0.00 C
+ATOM 1650 HG2 LYS 98 0.197 -13.166 15.537 1.00 0.00 H
+ATOM 1651 HG3 LYS 98 -0.329 -11.711 16.417 1.00 0.00 H
+ATOM 1652 CD LYS 98 -0.337 -13.509 17.586 1.00 0.00 C
+ATOM 1653 HD2 LYS 98 -1.168 -14.204 17.709 1.00 0.00 H
+ATOM 1654 HD3 LYS 98 0.599 -14.066 17.552 1.00 0.00 H
+ATOM 1655 CE LYS 98 -0.308 -12.542 18.757 1.00 0.00 C
+ATOM 1656 HE2 LYS 98 0.285 -11.675 18.466 1.00 0.00 H
+ATOM 1657 HE3 LYS 98 -1.332 -12.229 18.963 1.00 0.00 H
+ATOM 1658 NZ LYS 98 0.278 -13.155 19.979 1.00 0.00 N
+ATOM 1659 HZ1 LYS 98 0.277 -12.479 20.729 1.00 0.00 H
+ATOM 1660 HZ2 LYS 98 -0.272 -13.958 20.249 1.00 0.00 H
+ATOM 1661 HZ3 LYS 98 1.226 -13.445 19.788 1.00 0.00 H
+ATOM 1662 C LYS 98 -3.547 -12.147 13.978 1.00 0.00 C
+ATOM 1663 O LYS 98 -3.869 -10.972 14.095 1.00 0.00 O
+ATOM 1664 N PRO 99 -4.449 -13.128 13.702 1.00 0.00 N
+ATOM 1665 CD PRO 99 -4.246 -14.586 13.643 1.00 0.00 C
+ATOM 1666 HD2 PRO 99 -3.961 -14.943 14.632 1.00 0.00 H
+ATOM 1667 HD3 PRO 99 -3.447 -14.803 12.934 1.00 0.00 H
+ATOM 1668 CG PRO 99 -5.567 -15.127 13.196 1.00 0.00 C
+ATOM 1669 HG2 PRO 99 -5.783 -16.015 13.789 1.00 0.00 H
+ATOM 1670 HG3 PRO 99 -5.478 -15.405 12.146 1.00 0.00 H
+ATOM 1671 CB PRO 99 -6.608 -14.084 13.382 1.00 0.00 C
+ATOM 1672 HB2 PRO 99 -7.121 -14.302 14.319 1.00 0.00 H
+ATOM 1673 HB3 PRO 99 -7.336 -14.035 12.572 1.00 0.00 H
+ATOM 1674 CA PRO 99 -5.860 -12.747 13.495 1.00 0.00 C
+ATOM 1675 HA PRO 99 -5.924 -12.129 12.599 1.00 0.00 H
+ATOM 1676 C PRO 99 -6.407 -11.971 14.687 1.00 0.00 C
+ATOM 1677 O PRO 99 -6.130 -12.303 15.844 1.00 0.00 O
+ATOM 1678 N GLY 100 -7.176 -10.929 14.395 1.00 0.00 N
+ATOM 1679 H GLY 100 -7.351 -10.696 13.428 1.00 0.00 H
+ATOM 1680 CA GLY 100 -7.767 -10.121 15.440 1.00 0.00 C
+ATOM 1681 HA2 GLY 100 -8.627 -9.620 14.996 1.00 0.00 H
+ATOM 1682 HA3 GLY 100 -8.108 -10.812 16.211 1.00 0.00 H
+ATOM 1683 C GLY 100 -6.861 -9.079 16.076 1.00 0.00 C
+ATOM 1684 O GLY 100 -7.349 -8.267 16.863 1.00 0.00 O
+ATOM 1685 N ASP 101 -5.553 -9.094 15.786 1.00 0.00 N
+ATOM 1686 H ASP 101 -5.165 -9.851 15.241 1.00 0.00 H
+ATOM 1687 CA ASP 101 -4.681 -8.008 16.261 1.00 0.00 C
+ATOM 1688 HA ASP 101 -4.620 -8.056 17.348 1.00 0.00 H
+ATOM 1689 CB ASP 101 -3.268 -8.101 15.688 1.00 0.00 C
+ATOM 1690 HB2 ASP 101 -3.364 -8.365 14.635 1.00 0.00 H
+ATOM 1691 HB3 ASP 101 -2.810 -7.116 15.775 1.00 0.00 H
+ATOM 1692 CG ASP 101 -2.404 -9.119 16.384 1.00 0.00 C
+ATOM 1693 OD1 ASP 101 -2.731 -9.577 17.492 1.00 0.00 O
+ATOM 1694 OD2 ASP 101 -1.368 -9.442 15.772 1.00 0.00 O
+ATOM 1695 C ASP 101 -5.274 -6.713 15.766 1.00 0.00 C
+ATOM 1696 O ASP 101 -5.900 -6.677 14.699 1.00 0.00 O
+ATOM 1697 N ASP 102 -5.071 -5.649 16.528 1.00 0.00 N
+ATOM 1698 H ASP 102 -4.553 -5.753 17.389 1.00 0.00 H
+ATOM 1699 CA ASP 102 -5.571 -4.339 16.161 1.00 0.00 C
+ATOM 1700 HA ASP 102 -6.661 -4.346 16.191 1.00 0.00 H
+ATOM 1701 CB ASP 102 -5.061 -3.258 17.122 1.00 0.00 C
+ATOM 1702 HB2 ASP 102 -4.010 -3.465 17.324 1.00 0.00 H
+ATOM 1703 HB3 ASP 102 -5.153 -2.290 16.630 1.00 0.00 H
+ATOM 1704 CG ASP 102 -5.822 -3.236 18.413 1.00 0.00 C
+ATOM 1705 OD1 ASP 102 -6.993 -3.725 18.433 1.00 0.00 O
+ATOM 1706 OD2 ASP 102 -5.252 -2.723 19.399 1.00 0.00 O
+ATOM 1707 C ASP 102 -5.205 -3.981 14.747 1.00 0.00 C
+ATOM 1708 O ASP 102 -6.070 -3.517 13.990 1.00 0.00 O
+ATOM 1709 N ILE 103 -3.932 -4.170 14.385 1.00 0.00 N
+ATOM 1710 H ILE 103 -3.281 -4.580 15.039 1.00 0.00 H
+ATOM 1711 CA ILE 103 -3.476 -3.788 13.052 1.00 0.00 C
+ATOM 1712 HA ILE 103 -3.766 -2.779 12.757 1.00 0.00 H
+ATOM 1713 CB ILE 103 -1.934 -3.952 12.893 1.00 0.00 C
+ATOM 1714 HB ILE 103 -1.445 -3.362 13.668 1.00 0.00 H
+ATOM 1715 CG2 ILE 103 -1.502 -5.416 13.018 1.00 0.00 C
+ATOM 1716 HG21 ILE 103 -1.990 -6.007 12.243 1.00 0.00 H
+ATOM 1717 HG22 ILE 103 -0.421 -5.488 12.901 1.00 0.00 H
+ATOM 1718 HG23 ILE 103 -1.787 -5.797 13.999 1.00 0.00 H
+ATOM 1719 CG1 ILE 103 -1.435 -3.288 11.603 1.00 0.00 C
+ATOM 1720 HG12 ILE 103 -0.409 -3.610 11.423 1.00 0.00 H
+ATOM 1721 HG13 ILE 103 -2.068 -3.615 10.778 1.00 0.00 H
+ATOM 1722 CD1 ILE 103 -1.478 -1.802 11.703 1.00 0.00 C
+ATOM 1723 HD11 ILE 103 -0.844 -1.474 12.527 1.00 0.00 H
+ATOM 1724 HD12 ILE 103 -1.118 -1.364 10.772 1.00 0.00 H
+ATOM 1725 HD13 ILE 103 -2.503 -1.479 11.883 1.00 0.00 H
+ATOM 1726 C ILE 103 -4.232 -4.573 11.962 1.00 0.00 C
+ATOM 1727 O ILE 103 -4.485 -4.021 10.906 1.00 0.00 O
+ATOM 1728 N VAL 104 -4.560 -5.842 12.228 1.00 0.00 N
+ATOM 1729 H VAL 104 -4.284 -6.241 13.114 1.00 0.00 H
+ATOM 1730 CA VAL 104 -5.312 -6.680 11.272 1.00 0.00 C
+ATOM 1731 HA VAL 104 -4.903 -6.595 10.265 1.00 0.00 H
+ATOM 1732 CB VAL 104 -5.313 -8.165 11.679 1.00 0.00 C
+ATOM 1733 HB VAL 104 -5.611 -8.237 12.725 1.00 0.00 H
+ATOM 1734 CG1 VAL 104 -6.268 -8.971 10.826 1.00 0.00 C
+ATOM 1735 HG11 VAL 104 -5.970 -8.900 9.780 1.00 0.00 H
+ATOM 1736 HG12 VAL 104 -6.244 -10.015 11.140 1.00 0.00 H
+ATOM 1737 HG13 VAL 104 -7.279 -8.580 10.943 1.00 0.00 H
+ATOM 1738 CG2 VAL 104 -3.900 -8.729 11.580 1.00 0.00 C
+ATOM 1739 HG21 VAL 104 -3.239 -8.174 12.246 1.00 0.00 H
+ATOM 1740 HG22 VAL 104 -3.907 -9.780 11.869 1.00 0.00 H
+ATOM 1741 HG23 VAL 104 -3.543 -8.637 10.554 1.00 0.00 H
+ATOM 1742 C VAL 104 -6.727 -6.140 11.083 1.00 0.00 C
+ATOM 1743 O VAL 104 -7.196 -6.029 9.965 1.00 0.00 O
+ATOM 1744 N LEU 105 -7.385 -5.742 12.166 1.00 0.00 N
+ATOM 1745 H LEU 105 -6.965 -5.875 13.075 1.00 0.00 H
+ATOM 1746 CA LEU 105 -8.701 -5.116 12.073 1.00 0.00 C
+ATOM 1747 HA LEU 105 -9.401 -5.781 11.566 1.00 0.00 H
+ATOM 1748 CB LEU 105 -9.235 -4.827 13.489 1.00 0.00 C
+ATOM 1749 HB2 LEU 105 -8.471 -4.220 13.975 1.00 0.00 H
+ATOM 1750 HB3 LEU 105 -10.143 -4.237 13.367 1.00 0.00 H
+ATOM 1751 CG LEU 105 -9.537 -6.058 14.354 1.00 0.00 C
+ATOM 1752 HG LEU 105 -8.632 -6.659 14.444 1.00 0.00 H
+ATOM 1753 CD1 LEU 105 -10.003 -5.633 15.738 1.00 0.00 C
+ATOM 1754 HD11 LEU 105 -10.908 -5.032 15.649 1.00 0.00 H
+ATOM 1755 HD12 LEU 105 -10.213 -6.518 16.339 1.00 0.00 H
+ATOM 1756 HD13 LEU 105 -9.223 -5.044 16.220 1.00 0.00 H
+ATOM 1757 CD2 LEU 105 -10.616 -6.908 13.709 1.00 0.00 C
+ATOM 1758 HD21 LEU 105 -10.279 -7.239 12.727 1.00 0.00 H
+ATOM 1759 HD22 LEU 105 -10.818 -7.777 14.336 1.00 0.00 H
+ATOM 1760 HD23 LEU 105 -11.527 -6.319 13.601 1.00 0.00 H
+ATOM 1761 C LEU 105 -8.636 -3.812 11.269 1.00 0.00 C
+ATOM 1762 O LEU 105 -9.557 -3.462 10.519 1.00 0.00 O
+ATOM 1763 N MET 106 -7.563 -3.059 11.468 1.00 0.00 N
+ATOM 1764 H MET 106 -6.871 -3.350 12.144 1.00 0.00 H
+ATOM 1765 CA MET 106 -7.362 -1.808 10.723 1.00 0.00 C
+ATOM 1766 HA MET 106 -8.234 -1.163 10.830 1.00 0.00 H
+ATOM 1767 CB MET 106 -6.154 -1.080 11.263 1.00 0.00 C
+ATOM 1768 HB2 MET 106 -5.301 -1.758 11.242 1.00 0.00 H
+ATOM 1769 HB3 MET 106 -5.950 -0.222 10.623 1.00 0.00 H
+ATOM 1770 CG MET 106 -6.388 -0.606 12.684 1.00 0.00 C
+ATOM 1771 HG2 MET 106 -7.082 0.233 12.627 1.00 0.00 H
+ATOM 1772 HG3 MET 106 -6.860 -1.431 13.218 1.00 0.00 H
+ATOM 1773 SD MET 106 -4.904 -0.090 13.578 1.00 0.00 S
+ATOM 1774 CE MET 106 -4.919 1.654 13.191 1.00 0.00 C
+ATOM 1775 HE1 MET 106 -5.842 2.101 13.561 1.00 0.00 H
+ATOM 1776 HE2 MET 106 -4.065 2.139 13.665 1.00 0.00 H
+ATOM 1777 HE3 MET 106 -4.859 1.788 12.111 1.00 0.00 H
+ATOM 1778 C MET 106 -7.220 -2.080 9.229 1.00 0.00 C
+ATOM 1779 O MET 106 -7.911 -1.466 8.411 1.00 0.00 O
+ATOM 1780 N ALA 107 -6.342 -3.011 8.887 1.00 0.00 N
+ATOM 1781 H ALA 107 -5.776 -3.457 9.595 1.00 0.00 H
+ATOM 1782 CA ALA 107 -6.195 -3.390 7.493 1.00 0.00 C
+ATOM 1783 HA ALA 107 -5.901 -2.510 6.921 1.00 0.00 H
+ATOM 1784 CB ALA 107 -5.114 -4.438 7.356 1.00 0.00 C
+ATOM 1785 HB1 ALA 107 -5.398 -5.329 7.916 1.00 0.00 H
+ATOM 1786 HB2 ALA 107 -4.988 -4.695 6.304 1.00 0.00 H
+ATOM 1787 HB3 ALA 107 -4.176 -4.047 7.749 1.00 0.00 H
+ATOM 1788 C ALA 107 -7.514 -3.889 6.907 1.00 0.00 C
+ATOM 1789 O ALA 107 -7.854 -3.560 5.763 1.00 0.00 O
+ATOM 1790 N GLU 108 -8.279 -4.684 7.637 1.00 0.00 N
+ATOM 1791 H GLU 108 -7.986 -4.931 8.571 1.00 0.00 H
+ATOM 1792 CA GLU 108 -9.534 -5.209 7.122 1.00 0.00 C
+ATOM 1793 HA GLU 108 -9.359 -5.736 6.184 1.00 0.00 H
+ATOM 1794 CB GLU 108 -10.151 -6.189 8.126 1.00 0.00 C
+ATOM 1795 HB2 GLU 108 -10.076 -5.744 9.118 1.00 0.00 H
+ATOM 1796 HB3 GLU 108 -11.201 -6.319 7.865 1.00 0.00 H
+ATOM 1797 CG GLU 108 -9.456 -7.545 8.124 1.00 0.00 C
+ATOM 1798 HG2 GLU 108 -9.660 -7.966 7.140 1.00 0.00 H
+ATOM 1799 HG3 GLU 108 -8.382 -7.398 8.240 1.00 0.00 H
+ATOM 1800 CD GLU 108 -9.951 -8.491 9.187 1.00 0.00 C
+ATOM 1801 OE1 GLU 108 -10.695 -8.036 10.100 1.00 0.00 O
+ATOM 1802 OE2 GLU 108 -9.554 -9.678 9.137 1.00 0.00 O
+ATOM 1803 C GLU 108 -10.517 -4.074 6.843 1.00 0.00 C
+ATOM 1804 O GLU 108 -11.244 -4.108 5.853 1.00 0.00 O
+ATOM 1805 N ALA 109 -10.543 -3.056 7.708 1.00 0.00 N
+ATOM 1806 H ALA 109 -9.945 -3.068 8.522 1.00 0.00 H
+ATOM 1807 CA ALA 109 -11.441 -1.923 7.473 1.00 0.00 C
+ATOM 1808 HA ALA 109 -12.444 -2.317 7.311 1.00 0.00 H
+ATOM 1809 CB ALA 109 -11.468 -1.007 8.689 1.00 0.00 C
+ATOM 1810 HB1 ALA 109 -10.472 -0.598 8.858 1.00 0.00 H
+ATOM 1811 HB2 ALA 109 -12.170 -0.192 8.515 1.00 0.00 H
+ATOM 1812 HB3 ALA 109 -11.781 -1.575 9.565 1.00 0.00 H
+ATOM 1813 C ALA 109 -11.050 -1.147 6.204 1.00 0.00 C
+ATOM 1814 O ALA 109 -11.894 -0.755 5.389 1.00 0.00 O
+ATOM 1815 N LEU 110 -9.754 -0.929 6.017 1.00 0.00 N
+ATOM 1816 H LEU 110 -9.089 -1.228 6.716 1.00 0.00 H
+ATOM 1817 CA LEU 110 -9.283 -0.261 4.808 1.00 0.00 C
+ATOM 1818 HA LEU 110 -9.839 0.665 4.661 1.00 0.00 H
+ATOM 1819 CB LEU 110 -7.804 0.073 4.916 1.00 0.00 C
+ATOM 1820 HB2 LEU 110 -7.314 -0.896 5.008 1.00 0.00 H
+ATOM 1821 HB3 LEU 110 -7.510 0.541 3.977 1.00 0.00 H
+ATOM 1822 CG LEU 110 -7.385 0.970 6.087 1.00 0.00 C
+ATOM 1823 HG LEU 110 -7.763 0.548 7.018 1.00 0.00 H
+ATOM 1824 CD1 LEU 110 -5.871 1.060 6.150 1.00 0.00 C
+ATOM 1825 HD11 LEU 110 -5.493 1.483 5.219 1.00 0.00 H
+ATOM 1826 HD12 LEU 110 -5.579 1.698 6.984 1.00 0.00 H
+ATOM 1827 HD13 LEU 110 -5.453 0.063 6.292 1.00 0.00 H
+ATOM 1828 CD2 LEU 110 -7.983 2.351 5.945 1.00 0.00 C
+ATOM 1829 HD21 LEU 110 -9.070 2.277 5.931 1.00 0.00 H
+ATOM 1830 HD22 LEU 110 -7.673 2.970 6.787 1.00 0.00 H
+ATOM 1831 HD23 LEU 110 -7.638 2.803 5.015 1.00 0.00 H
+ATOM 1832 C LEU 110 -9.527 -1.124 3.580 1.00 0.00 C
+ATOM 1833 O LEU 110 -9.882 -0.598 2.513 1.00 0.00 O
+ATOM 1834 N GLU 111 -9.325 -2.430 3.717 1.00 0.00 N
+ATOM 1835 H GLU 111 -9.045 -2.794 4.617 1.00 0.00 H
+ATOM 1836 CA GLU 111 -9.499 -3.359 2.589 1.00 0.00 C
+ATOM 1837 HA GLU 111 -8.964 -2.974 1.721 1.00 0.00 H
+ATOM 1838 CB GLU 111 -8.957 -4.759 2.918 1.00 0.00 C
+ATOM 1839 HB2 GLU 111 -7.948 -4.641 3.312 1.00 0.00 H
+ATOM 1840 HB3 GLU 111 -9.598 -5.192 3.686 1.00 0.00 H
+ATOM 1841 CG GLU 111 -8.924 -5.685 1.700 1.00 0.00 C
+ATOM 1842 HG2 GLU 111 -9.929 -5.717 1.278 1.00 0.00 H
+ATOM 1843 HG3 GLU 111 -8.242 -5.234 0.979 1.00 0.00 H
+ATOM 1844 CD GLU 111 -8.464 -7.094 2.016 1.00 0.00 C
+ATOM 1845 OE1 GLU 111 -8.459 -7.479 3.210 1.00 0.00 O
+ATOM 1846 OE2 GLU 111 -8.122 -7.810 1.063 1.00 0.00 O
+ATOM 1847 C GLU 111 -10.948 -3.427 2.176 1.00 0.00 C
+ATOM 1848 O GLU 111 -11.256 -3.525 0.943 1.00 0.00 O
+ATOM 1849 N LYS 112 -11.885 -3.321 3.094 1.00 0.00 N
+ATOM 1850 H LYS 112 -11.614 -3.242 4.064 1.00 0.00 H
+ATOM 1851 CA LYS 112 -13.313 -3.314 2.752 1.00 0.00 C
+ATOM 1852 HA LYS 112 -13.566 -4.222 2.205 1.00 0.00 H
+ATOM 1853 CB LYS 112 -14.174 -3.252 4.027 1.00 0.00 C
+ATOM 1854 HB2 LYS 112 -13.974 -4.155 4.604 1.00 0.00 H
+ATOM 1855 HB3 LYS 112 -13.856 -2.379 4.597 1.00 0.00 H
+ATOM 1856 CG LYS 112 -15.674 -3.154 3.738 1.00 0.00 C
+ATOM 1857 HG2 LYS 112 -15.855 -2.209 3.226 1.00 0.00 H
+ATOM 1858 HG3 LYS 112 -15.942 -3.980 3.080 1.00 0.00 H
+ATOM 1859 CD LYS 112 -16.520 -3.216 5.000 1.00 0.00 C
+ATOM 1860 HD2 LYS 112 -16.304 -4.155 5.509 1.00 0.00 H
+ATOM 1861 HD3 LYS 112 -16.235 -2.382 5.642 1.00 0.00 H
+ATOM 1862 CE LYS 112 -18.006 -3.136 4.696 1.00 0.00 C
+ATOM 1863 HE2 LYS 112 -18.262 -3.952 4.020 1.00 0.00 H
+ATOM 1864 HE3 LYS 112 -16.949 -3.199 4.956 1.00 0.00 H
+ATOM 1865 NZ LYS 112 -18.825 -3.240 5.929 1.00 0.00 N
+ATOM 1866 HZ1 LYS 112 -19.804 -3.183 5.689 1.00 0.00 H
+ATOM 1867 HZ2 LYS 112 -18.588 -2.484 6.555 1.00 0.00 H
+ATOM 1868 HZ3 LYS 112 -18.640 -4.123 6.382 1.00 0.00 H
+ATOM 1869 C LYS 112 -13.628 -2.130 1.838 1.00 0.00 C
+ATOM 1870 O LYS 112 -14.321 -2.270 0.823 1.00 0.00 O
+ATOM 1871 N LEU 113 -13.104 -0.967 2.198 1.00 0.00 N
+ATOM 1872 H LEU 113 -12.560 -0.908 3.047 1.00 0.00 H
+ATOM 1873 CA LEU 113 -13.302 0.227 1.387 1.00 0.00 C
+ATOM 1874 HA LEU 113 -14.360 0.344 1.152 1.00 0.00 H
+ATOM 1875 CB LEU 113 -12.830 1.467 2.145 1.00 0.00 C
+ATOM 1876 HB2 LEU 113 -11.842 1.200 2.519 1.00 0.00 H
+ATOM 1877 HB3 LEU 113 -12.740 2.296 1.443 1.00 0.00 H
+ATOM 1878 CG LEU 113 -13.719 1.882 3.310 1.00 0.00 C
+ATOM 1879 HG LEU 113 -13.968 1.009 3.913 1.00 0.00 H
+ATOM 1880 CD1 LEU 113 -12.972 2.891 4.164 1.00 0.00 C
+ATOM 1881 HD11 LEU 113 -12.723 3.765 3.561 1.00 0.00 H
+ATOM 1882 HD12 LEU 113 -13.600 3.195 5.001 1.00 0.00 H
+ATOM 1883 HD13 LEU 113 -12.055 2.439 4.543 1.00 0.00 H
+ATOM 1884 CD2 LEU 113 -15.037 2.451 2.817 1.00 0.00 C
+ATOM 1885 HD21 LEU 113 -15.562 1.697 2.230 1.00 0.00 H
+ATOM 1886 HD22 LEU 113 -15.651 2.739 3.670 1.00 0.00 H
+ATOM 1887 HD23 LEU 113 -14.846 3.326 2.196 1.00 0.00 H
+ATOM 1888 C LEU 113 -12.634 0.104 0.027 1.00 0.00 C
+ATOM 1889 O LEU 113 -13.216 0.449 -1.005 1.00 0.00 O
+ATOM 1890 N PHE 114 -11.413 -0.409 0.023 1.00 0.00 N
+ATOM 1891 H PHE 114 -10.978 -0.625 0.909 1.00 0.00 H
+ATOM 1892 CA PHE 114 -10.670 -0.676 -1.198 1.00 0.00 C
+ATOM 1893 HA PHE 114 -10.436 0.253 -1.719 1.00 0.00 H
+ATOM 1894 CB PHE 114 -9.363 -1.371 -0.829 1.00 0.00 C
+ATOM 1895 HB2 PHE 114 -8.710 -0.678 -0.299 1.00 0.00 H
+ATOM 1896 HB3 PHE 114 -9.562 -2.237 -0.197 1.00 0.00 H
+ATOM 1897 CG PHE 114 -8.592 -1.869 -2.005 1.00 0.00 C
+ATOM 1898 CD1 PHE 114 -7.864 -0.967 -2.813 1.00 0.00 C
+ATOM 1899 HD1 PHE 114 -7.879 0.096 -2.571 1.00 0.00 H
+ATOM 1900 CE1 PHE 114 -7.137 -1.419 -3.902 1.00 0.00 C
+ATOM 1901 HE1 PHE 114 -6.570 -0.727 -4.524 1.00 0.00 H
+ATOM 1902 CZ PHE 114 -7.138 -2.770 -4.195 1.00 0.00 C
+ATOM 1903 HZ PHE 114 -6.579 -3.124 -5.061 1.00 0.00 H
+ATOM 1904 CE2 PHE 114 -7.840 -3.674 -3.402 1.00 0.00 C
+ATOM 1905 HE2 PHE 114 -7.804 -4.739 -3.632 1.00 0.00 H
+ATOM 1906 CD2 PHE 114 -8.585 -3.222 -2.319 1.00 0.00 C
+ATOM 1907 HD2 PHE 114 -9.160 -3.928 -1.720 1.00 0.00 H
+ATOM 1908 C PHE 114 -11.486 -1.519 -2.156 1.00 0.00 C
+ATOM 1909 O PHE 114 -11.666 -1.157 -3.314 1.00 0.00 O
+ATOM 1910 N LEU 115 -12.041 -2.616 -1.660 1.00 0.00 N
+ATOM 1911 H LEU 115 -11.901 -2.836 -0.684 1.00 0.00 H
+ATOM 1912 CA LEU 115 -12.852 -3.520 -2.482 1.00 0.00 C
+ATOM 1913 HA LEU 115 -12.280 -3.847 -3.350 1.00 0.00 H
+ATOM 1914 CB LEU 115 -13.256 -4.750 -1.672 1.00 0.00 C
+ATOM 1915 HB2 LEU 115 -13.594 -4.353 -0.715 1.00 0.00 H
+ATOM 1916 HB3 LEU 115 -14.074 -5.288 -2.151 1.00 0.00 H
+ATOM 1917 CG LEU 115 -12.083 -5.705 -1.442 1.00 0.00 C
+ATOM 1918 HG LEU 115 -11.207 -5.115 -1.175 1.00 0.00 H
+ATOM 1919 CD1 LEU 115 -12.378 -6.698 -0.338 1.00 0.00 C
+ATOM 1920 HD11 LEU 115 -13.254 -7.289 -0.605 1.00 0.00 H
+ATOM 1921 HD12 LEU 115 -11.521 -7.359 -0.205 1.00 0.00 H
+ATOM 1922 HD13 LEU 115 -12.571 -6.162 0.591 1.00 0.00 H
+ATOM 1923 CD2 LEU 115 -11.725 -6.413 -2.744 1.00 0.00 C
+ATOM 1924 HD21 LEU 115 -11.444 -5.674 -3.495 1.00 0.00 H
+ATOM 1925 HD22 LEU 115 -10.889 -7.091 -2.572 1.00 0.00 H
+ATOM 1926 HD23 LEU 115 -12.586 -6.981 -3.098 1.00 0.00 H
+ATOM 1927 C LEU 115 -14.103 -2.838 -3.039 1.00 0.00 C
+ATOM 1928 O LEU 115 -14.460 -3.035 -4.194 1.00 0.00 O
+ATOM 1929 N GLN 116 -14.766 -2.030 -2.216 1.00 0.00 N
+ATOM 1930 H GLN 116 -14.445 -1.923 -1.264 1.00 0.00 H
+ATOM 1931 CA GLN 116 -15.943 -1.298 -2.658 1.00 0.00 C
+ATOM 1932 HA GLN 116 -16.704 -1.983 -3.031 1.00 0.00 H
+ATOM 1933 CB GLN 116 -16.519 -0.527 -1.469 1.00 0.00 C
+ATOM 1934 HB2 GLN 116 -15.675 -0.014 -1.007 1.00 0.00 H
+ATOM 1935 HB3 GLN 116 -17.204 0.208 -1.892 1.00 0.00 H
+ATOM 1936 CG GLN 116 -17.251 -1.357 -0.413 1.00 0.00 C
+ATOM 1937 HG2 GLN 116 -18.203 -1.677 -0.836 1.00 0.00 H
+ATOM 1938 HG3 GLN 116 -16.647 -2.232 -0.176 1.00 0.00 H
+ATOM 1939 CD GLN 116 -17.527 -0.582 0.889 1.00 0.00 C
+ATOM 1940 OE1 GLN 116 -16.614 -0.013 1.500 1.00 0.00 O
+ATOM 1941 NE2 GLN 116 -18.776 -0.566 1.317 1.00 0.00 N
+ATOM 1942 HE21 GLN 116 -19.495 -1.044 0.794 1.00 0.00 H
+ATOM 1943 HE22 GLN 116 -19.012 -0.075 2.168 1.00 0.00 H
+ATOM 1944 C GLN 116 -15.557 -0.349 -3.802 1.00 0.00 C
+ATOM 1945 O GLN 116 -16.254 -0.259 -4.825 1.00 0.00 O
+ATOM 1946 N LYS 117 -14.438 0.364 -3.650 1.00 0.00 N
+ATOM 1947 H LYS 117 -13.877 0.251 -2.818 1.00 0.00 H
+ATOM 1948 CA LYS 117 -14.021 1.316 -4.696 1.00 0.00 C
+ATOM 1949 HA LYS 117 -14.875 1.929 -4.985 1.00 0.00 H
+ATOM 1950 CB LYS 117 -12.901 2.238 -4.206 1.00 0.00 C
+ATOM 1951 HB2 LYS 117 -12.058 1.591 -3.962 1.00 0.00 H
+ATOM 1952 HB3 LYS 117 -12.638 2.874 -5.051 1.00 0.00 H
+ATOM 1953 CG LYS 117 -13.236 3.101 -3.011 1.00 0.00 C
+ATOM 1954 HG2 LYS 117 -13.250 2.442 -2.143 1.00 0.00 H
+ATOM 1955 HG3 LYS 117 -12.424 3.820 -2.907 1.00 0.00 H
+ATOM 1956 CD LYS 117 -14.561 3.843 -3.106 1.00 0.00 C
+ATOM 1957 HD2 LYS 117 -14.584 4.452 -4.009 1.00 0.00 H
+ATOM 1958 HD3 LYS 117 -15.387 3.132 -3.126 1.00 0.00 H
+ATOM 1959 CE LYS 117 -14.695 4.740 -1.887 1.00 0.00 C
+ATOM 1960 HE2 LYS 117 -14.518 4.124 -1.005 1.00 0.00 H
+ATOM 1961 HE3 LYS 117 -13.922 5.505 -1.956 1.00 0.00 H
+ATOM 1962 NZ LYS 117 -16.024 5.389 -1.778 1.00 0.00 N
+ATOM 1963 HZ1 LYS 117 -16.049 5.969 -0.951 1.00 0.00 H
+ATOM 1964 HZ2 LYS 117 -16.188 5.960 -2.595 1.00 0.00 H
+ATOM 1965 HZ3 LYS 117 -16.741 4.680 -1.714 1.00 0.00 H
+ATOM 1966 C LYS 117 -13.573 0.601 -5.981 1.00 0.00 C
+ATOM 1967 O LYS 117 -13.884 1.054 -7.085 1.00 0.00 O
+ATOM 1968 N ILE 118 -12.857 -0.515 -5.857 1.00 0.00 N
+ATOM 1969 H ILE 118 -12.651 -0.855 -4.928 1.00 0.00 H
+ATOM 1970 CA ILE 118 -12.355 -1.271 -7.005 1.00 0.00 C
+ATOM 1971 HA ILE 118 -11.907 -0.743 -7.847 1.00 0.00 H
+ATOM 1972 CB ILE 118 -11.351 -2.339 -6.467 1.00 0.00 C
+ATOM 1973 HB ILE 118 -11.251 -2.191 -5.392 1.00 0.00 H
+ATOM 1974 CG2 ILE 118 -11.804 -3.767 -6.743 1.00 0.00 C
+ATOM 1975 HG21 ILE 118 -11.903 -3.916 -7.818 1.00 0.00 H
+ATOM 1976 HG22 ILE 118 -11.067 -4.466 -6.347 1.00 0.00 H
+ATOM 1977 HG23 ILE 118 -12.766 -3.943 -6.262 1.00 0.00 H
+ATOM 1978 CG1 ILE 118 -9.908 -2.016 -6.881 1.00 0.00 C
+ATOM 1979 HG12 ILE 118 -9.265 -2.583 -6.208 1.00 0.00 H
+ATOM 1980 HG13 ILE 118 -9.792 -2.393 -7.897 1.00 0.00 H
+ATOM 1981 CD1 ILE 118 -9.517 -0.550 -6.838 1.00 0.00 C
+ATOM 1982 HD11 ILE 118 -9.632 -0.172 -5.822 1.00 0.00 H
+ATOM 1983 HD12 ILE 118 -8.478 -0.441 -7.150 1.00 0.00 H
+ATOM 1984 HD13 ILE 118 -10.159 0.018 -7.511 1.00 0.00 H
+ATOM 1985 C ILE 118 -13.507 -1.886 -7.794 1.00 0.00 C
+ATOM 1986 O ILE 118 -13.463 -2.008 -9.013 1.00 0.00 O
+ATOM 1987 N ASN 119 -14.578 -2.221 -7.093 1.00 0.00 N
+ATOM 1988 H ASN 119 -14.548 -2.136 -6.087 1.00 0.00 H
+ATOM 1989 CA ASN 119 -15.795 -2.707 -7.720 1.00 0.00 C
+ATOM 1990 HA ASN 119 -15.605 -3.630 -8.268 1.00 0.00 H
+ATOM 1991 CB ASN 119 -16.823 -2.990 -6.630 1.00 0.00 C
+ATOM 1992 HB2 ASN 119 -16.378 -3.666 -5.900 1.00 0.00 H
+ATOM 1993 HB3 ASN 119 -17.087 -2.052 -6.142 1.00 0.00 H
+ATOM 1994 CG ASN 119 -18.074 -3.620 -7.166 1.00 0.00 C
+ATOM 1995 OD1 ASN 119 -18.033 -4.644 -7.851 1.00 0.00 O
+ATOM 1996 ND2 ASN 119 -19.207 -3.009 -6.862 1.00 0.00 N
+ATOM 1997 HD21 ASN 119 -19.193 -2.171 -6.299 1.00 0.00 H
+ATOM 1998 HD22 ASN 119 -20.086 -3.381 -7.193 1.00 0.00 H
+ATOM 1999 C ASN 119 -16.365 -1.707 -8.745 1.00 0.00 C
+ATOM 2000 O ASN 119 -16.942 -2.113 -9.745 1.00 0.00 O
+ATOM 2001 N GLU 120 -16.147 -0.414 -8.498 1.00 0.00 N
+ATOM 2002 H GLU 120 -15.657 -0.151 -7.655 1.00 0.00 H
+ATOM 2003 CA GLU 120 -16.600 0.635 -9.417 1.00 0.00 C
+ATOM 2004 HA GLU 120 -17.246 0.207 -10.184 1.00 0.00 H
+ATOM 2005 CB GLU 120 -17.385 1.691 -8.655 1.00 0.00 C
+ATOM 2006 HB2 GLU 120 -16.713 2.191 -7.958 1.00 0.00 H
+ATOM 2007 HB3 GLU 120 -17.775 2.418 -9.367 1.00 0.00 H
+ATOM 2008 CG GLU 120 -18.532 1.069 -7.891 1.00 0.00 C
+ATOM 2009 HG2 GLU 120 -18.901 0.221 -8.469 1.00 0.00 H
+ATOM 2010 HG3 GLU 120 -18.124 0.713 -6.945 1.00 0.00 H
+ATOM 2011 CD GLU 120 -19.659 2.018 -7.623 1.00 0.00 C
+ATOM 2012 OE1 GLU 120 -20.185 2.649 -8.562 1.00 0.00 O
+ATOM 2013 OE2 GLU 120 -20.037 2.125 -6.450 1.00 0.00 O
+ATOM 2014 C GLU 120 -15.468 1.273 -10.213 1.00 0.00 C
+ATOM 2015 O GLU 120 -15.575 2.414 -10.681 1.00 0.00 O
+ATOM 2016 N LEU 121 -14.381 0.531 -10.389 1.00 0.00 N
+ATOM 2017 H LEU 121 -14.301 -0.359 -9.918 1.00 0.00 H
+ATOM 2018 CA LEU 121 -13.303 0.988 -11.255 1.00 0.00 C
+ATOM 2019 HA LEU 121 -12.803 1.845 -10.804 1.00 0.00 H
+ATOM 2020 CB LEU 121 -12.279 -0.122 -11.456 1.00 0.00 C
+ATOM 2021 HB2 LEU 121 -12.065 -0.462 -10.443 1.00 0.00 H
+ATOM 2022 HB3 LEU 121 -12.767 -0.923 -12.011 1.00 0.00 H
+ATOM 2023 CG LEU 121 -10.970 0.258 -12.154 1.00 0.00 C
+ATOM 2024 HG LEU 121 -11.215 0.738 -13.101 1.00 0.00 H
+ATOM 2025 CD1 LEU 121 -10.126 1.207 -11.307 1.00 0.00 C
+ATOM 2026 HD11 LEU 121 -9.880 0.728 -10.359 1.00 0.00 H
+ATOM 2027 HD12 LEU 121 -9.207 1.451 -11.840 1.00 0.00 H
+ATOM 2028 HD13 LEU 121 -10.688 2.121 -11.116 1.00 0.00 H
+ATOM 2029 CD2 LEU 121 -10.196 -1.013 -12.467 1.00 0.00 C
+ATOM 2030 HD21 LEU 121 -10.792 -1.650 -13.121 1.00 0.00 H
+ATOM 2031 HD22 LEU 121 -9.261 -0.756 -12.965 1.00 0.00 H
+ATOM 2032 HD23 LEU 121 -9.980 -1.545 -11.540 1.00 0.00 H
+ATOM 2033 C LEU 121 -13.911 1.357 -12.604 1.00 0.00 C
+ATOM 2034 O LEU 121 -14.614 0.549 -13.198 1.00 0.00 O
+ATOM 2035 OXT LEU 121 -13.671 2.446 -13.120 1.00 0.00 O
+TER 2036 LEU 121
+CONECT 1 2 3 4 5
+CONECT 2 1
+CONECT 3 1
+CONECT 4 1
+CONECT 5 1 6 7 15
+CONECT 6 5
+CONECT 7 5 8 9 10
+CONECT 8 7
+CONECT 9 7
+CONECT 10 7 11 12
+CONECT 11 10
+CONECT 12 10 13 14
+CONECT 13 12
+CONECT 14 12
+CONECT 15 5 16 17
+CONECT 16 15
+CONECT 17 15 18 27
+CONECT 18 17 19 20 21
+CONECT 19 18
+CONECT 20 18
+CONECT 21 18 22 23 24
+CONECT 22 21
+CONECT 23 21
+CONECT 24 21 25 26 27
+CONECT 25 24
+CONECT 26 24
+CONECT 27 17 24 28 29
+CONECT 28 27
+CONECT 29 27 30 31
+CONECT 30 29
+CONECT 31 29 32 41
+CONECT 32 31 33 34 35
+CONECT 33 32
+CONECT 34 32
+CONECT 35 32 36 37 38
+CONECT 36 35
+CONECT 37 35
+CONECT 38 35 39 40 41
+CONECT 39 38
+CONECT 40 38
+CONECT 41 31 38 42 43
+CONECT 42 41
+CONECT 43 41 44 45
+CONECT 44 43
+CONECT 45 43 46 55
+CONECT 46 45 47 48 49
+CONECT 47 46
+CONECT 48 46
+CONECT 49 46 50 51 52
+CONECT 50 49
+CONECT 51 49
+CONECT 52 49 53 54 55
+CONECT 53 52
+CONECT 54 52
+CONECT 55 45 52 56 57
+CONECT 56 55
+CONECT 57 55 58 59
+CONECT 58 57
+CONECT 59 57 60 69
+CONECT 60 59 61 62 63
+CONECT 61 60
+CONECT 62 60
+CONECT 63 60 64 65 66
+CONECT 64 63
+CONECT 65 63
+CONECT 66 63 67 68 69
+CONECT 67 66
+CONECT 68 66
+CONECT 69 59 66 70 71
+CONECT 70 69
+CONECT 71 69 72 73
+CONECT 72 71
+CONECT 73 71 74 75
+CONECT 74 73
+CONECT 75 73 76 77 86
+CONECT 76 75
+CONECT 77 75 78 79 80
+CONECT 78 77
+CONECT 79 77
+CONECT 80 77 81 82 83
+CONECT 81 80
+CONECT 82 80
+CONECT 83 80 84 85
+CONECT 84 83
+CONECT 85 83
+CONECT 86 75 87 88
+CONECT 87 86
+CONECT 88 86 89 90
+CONECT 89 88
+CONECT 90 88 91 92 100
+CONECT 91 90
+CONECT 92 90 93 94 98
+CONECT 93 92
+CONECT 94 92 95 96 97
+CONECT 95 94
+CONECT 96 94
+CONECT 97 94
+CONECT 98 92 99
+CONECT 99 98
+CONECT 100 90 101 102
+CONECT 101 100
+CONECT 102 100 103 104
+CONECT 103 102
+CONECT 104 102 105 106 111
+CONECT 105 104
+CONECT 106 104 107 108 109
+CONECT 107 106
+CONECT 108 106
+CONECT 109 106 110
+CONECT 110 109
+CONECT 111 104 112 113
+CONECT 112 111
+CONECT 113 111 114 115
+CONECT 114 113
+CONECT 115 113 116 117 125
+CONECT 116 115
+CONECT 117 115 118 119 120
+CONECT 118 117
+CONECT 119 117
+CONECT 120 117 121 122
+CONECT 121 120
+CONECT 122 120 123 124
+CONECT 123 122
+CONECT 124 122
+CONECT 125 115 126 127
+CONECT 126 125
+CONECT 127 125 128 137
+CONECT 128 127 129 130 131
+CONECT 129 128
+CONECT 130 128
+CONECT 131 128 132 133 134
+CONECT 132 131
+CONECT 133 131
+CONECT 134 131 135 136 137
+CONECT 135 134
+CONECT 136 134
+CONECT 137 127 134 138 139
+CONECT 138 137
+CONECT 139 137 140 141
+CONECT 140 139
+CONECT 141 139 142 143
+CONECT 142 141
+CONECT 143 141 144 145 153
+CONECT 144 143
+CONECT 145 143 146 147 148
+CONECT 146 145
+CONECT 147 145
+CONECT 148 145 149 150
+CONECT 149 148
+CONECT 150 148 151 152
+CONECT 151 150
+CONECT 152 150
+CONECT 153 143 154 155
+CONECT 154 153
+CONECT 155 153 156 157
+CONECT 156 155
+CONECT 157 155 158 159 175
+CONECT 158 157
+CONECT 159 157 160 161 162
+CONECT 160 159
+CONECT 161 159
+CONECT 162 159 163 164 165
+CONECT 163 162
+CONECT 164 162
+CONECT 165 162 166 167 168
+CONECT 166 165
+CONECT 167 165
+CONECT 168 165 169 170 171
+CONECT 169 168
+CONECT 170 168
+CONECT 171 168 172 173 174
+CONECT 172 171
+CONECT 173 171
+CONECT 174 171
+CONECT 175 157 176 177
+CONECT 176 175
+CONECT 177 175 178 187
+CONECT 178 177 179 180 181
+CONECT 179 178
+CONECT 180 178
+CONECT 181 178 182 183 184
+CONECT 182 181
+CONECT 183 181
+CONECT 184 181 185 186 187
+CONECT 185 184
+CONECT 186 184
+CONECT 187 177 184 188 189
+CONECT 188 187
+CONECT 189 187 190 191
+CONECT 190 189
+CONECT 191 189 192 193
+CONECT 192 191
+CONECT 193 191 194 195 211
+CONECT 194 193
+CONECT 195 193 196 197 198
+CONECT 196 195
+CONECT 197 195
+CONECT 198 195 199 200 201
+CONECT 199 198
+CONECT 200 198
+CONECT 201 198 202 203 204
+CONECT 202 201
+CONECT 203 201
+CONECT 204 201 205 206 207
+CONECT 205 204
+CONECT 206 204
+CONECT 207 204 208 209 210
+CONECT 208 207
+CONECT 209 207
+CONECT 210 207
+CONECT 211 193 212 213
+CONECT 212 211
+CONECT 213 211 214 215
+CONECT 214 213
+CONECT 215 213 216 217 235
+CONECT 216 215
+CONECT 217 215 218 219 220
+CONECT 218 217
+CONECT 219 217
+CONECT 220 217 221 222 223
+CONECT 221 220
+CONECT 222 220
+CONECT 223 220 224 225 226
+CONECT 224 223
+CONECT 225 223
+CONECT 226 223 227 228
+CONECT 227 226
+CONECT 228 226 229 232
+CONECT 229 228 230 231
+CONECT 230 229
+CONECT 231 229
+CONECT 232 228 233 234
+CONECT 233 232
+CONECT 234 232
+CONECT 235 215 236 237
+CONECT 236 235
+CONECT 237 235 238 239
+CONECT 238 237
+CONECT 239 237 240 241 252
+CONECT 240 239
+CONECT 241 239 242 243 244
+CONECT 242 241
+CONECT 243 241
+CONECT 244 241 245 246 247
+CONECT 245 244
+CONECT 246 244
+CONECT 247 244 248 249
+CONECT 248 247
+CONECT 249 247 250 251
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+CONECT 1838 1836 1839 1840 1841
+CONECT 1839 1838
+CONECT 1840 1838
+CONECT 1841 1838 1842 1843 1844
+CONECT 1842 1841
+CONECT 1843 1841
+CONECT 1844 1841 1845 1846
+CONECT 1845 1844
+CONECT 1846 1844
+CONECT 1847 1836 1848 1849
+CONECT 1848 1847
+CONECT 1849 1847 1850 1851
+CONECT 1850 1849
+CONECT 1851 1849 1852 1853 1869
+CONECT 1852 1851
+CONECT 1853 1851 1854 1855 1856
+CONECT 1854 1853
+CONECT 1855 1853
+CONECT 1856 1853 1857 1858 1859
+CONECT 1857 1856
+CONECT 1858 1856
+CONECT 1859 1856 1860 1861 1862
+CONECT 1860 1859
+CONECT 1861 1859
+CONECT 1862 1859 1863 1864 1865
+CONECT 1863 1862
+CONECT 1864 1862
+CONECT 1865 1862 1866 1867 1868
+CONECT 1866 1865
+CONECT 1867 1865
+CONECT 1868 1865
+CONECT 1869 1851 1870 1871
+CONECT 1870 1869
+CONECT 1871 1869 1872 1873
+CONECT 1872 1871
+CONECT 1873 1871 1874 1875 1888
+CONECT 1874 1873
+CONECT 1875 1873 1876 1877 1878
+CONECT 1876 1875
+CONECT 1877 1875
+CONECT 1878 1875 1879 1880 1884
+CONECT 1879 1878
+CONECT 1880 1878 1881 1882 1883
+CONECT 1881 1880
+CONECT 1882 1880
+CONECT 1883 1880
+CONECT 1884 1878 1885 1886 1887
+CONECT 1885 1884
+CONECT 1886 1884
+CONECT 1887 1884
+CONECT 1888 1873 1889 1890
+CONECT 1889 1888
+CONECT 1890 1888 1891 1892
+CONECT 1891 1890
+CONECT 1892 1890 1893 1894 1908
+CONECT 1893 1892
+CONECT 1894 1892 1895 1896 1897
+CONECT 1895 1894
+CONECT 1896 1894
+CONECT 1897 1894 1898 1906
+CONECT 1898 1897 1899 1900
+CONECT 1899 1898
+CONECT 1900 1898 1901 1902
+CONECT 1901 1900
+CONECT 1902 1900 1903 1904
+CONECT 1903 1902
+CONECT 1904 1902 1905 1906
+CONECT 1905 1904
+CONECT 1906 1897 1904 1907
+CONECT 1907 1906
+CONECT 1908 1892 1909 1910
+CONECT 1909 1908
+CONECT 1910 1908 1911 1912
+CONECT 1911 1910
+CONECT 1912 1910 1913 1914 1927
+CONECT 1913 1912
+CONECT 1914 1912 1915 1916 1917
+CONECT 1915 1914
+CONECT 1916 1914
+CONECT 1917 1914 1918 1919 1923
+CONECT 1918 1917
+CONECT 1919 1917 1920 1921 1922
+CONECT 1920 1919
+CONECT 1921 1919
+CONECT 1922 1919
+CONECT 1923 1917 1924 1925 1926
+CONECT 1924 1923
+CONECT 1925 1923
+CONECT 1926 1923
+CONECT 1927 1912 1928 1929
+CONECT 1928 1927
+CONECT 1929 1927 1930 1931
+CONECT 1930 1929
+CONECT 1931 1929 1932 1933 1944
+CONECT 1932 1931
+CONECT 1933 1931 1934 1935 1936
+CONECT 1934 1933
+CONECT 1935 1933
+CONECT 1936 1933 1937 1938 1939
+CONECT 1937 1936
+CONECT 1938 1936
+CONECT 1939 1936 1940 1941
+CONECT 1940 1939
+CONECT 1941 1939 1942 1943
+CONECT 1942 1941
+CONECT 1943 1941
+CONECT 1944 1931 1945 1946
+CONECT 1945 1944
+CONECT 1946 1944 1947 1948
+CONECT 1947 1946
+CONECT 1948 1946 1949 1950 1966
+CONECT 1949 1948
+CONECT 1950 1948 1951 1952 1953
+CONECT 1951 1950
+CONECT 1952 1950
+CONECT 1953 1950 1954 1955 1956
+CONECT 1954 1953
+CONECT 1955 1953
+CONECT 1956 1953 1957 1958 1959
+CONECT 1957 1956
+CONECT 1958 1956
+CONECT 1959 1956 1960 1961 1962
+CONECT 1960 1959
+CONECT 1961 1959
+CONECT 1962 1959 1963 1964 1965
+CONECT 1963 1962
+CONECT 1964 1962
+CONECT 1965 1962
+CONECT 1966 1948 1967 1968
+CONECT 1967 1966
+CONECT 1968 1966 1969 1970
+CONECT 1969 1968
+CONECT 1970 1968 1971 1972 1985
+CONECT 1971 1970
+CONECT 1972 1970 1973 1974 1978
+CONECT 1973 1972
+CONECT 1974 1972 1975 1976 1977
+CONECT 1975 1974
+CONECT 1976 1974
+CONECT 1977 1974
+CONECT 1978 1972 1979 1980 1981
+CONECT 1979 1978
+CONECT 1980 1978
+CONECT 1981 1978 1982 1983 1984
+CONECT 1982 1981
+CONECT 1983 1981
+CONECT 1984 1981
+CONECT 1985 1970 1986 1987
+CONECT 1986 1985
+CONECT 1987 1985 1988 1989
+CONECT 1988 1987
+CONECT 1989 1987 1990 1991 1999
+CONECT 1990 1989
+CONECT 1991 1989 1992 1993 1994
+CONECT 1992 1991
+CONECT 1993 1991
+CONECT 1994 1991 1995 1996
+CONECT 1995 1994
+CONECT 1996 1994 1997 1998
+CONECT 1997 1996
+CONECT 1998 1996
+CONECT 1999 1989 2000 2001
+CONECT 2000 1999
+CONECT 2001 1999 2002 2003
+CONECT 2002 2001
+CONECT 2003 2001 2004 2005 2014
+CONECT 2004 2003
+CONECT 2005 2003 2006 2007 2008
+CONECT 2006 2005
+CONECT 2007 2005
+CONECT 2008 2005 2009 2010 2011
+CONECT 2009 2008
+CONECT 2010 2008
+CONECT 2011 2008 2012 2013
+CONECT 2012 2011
+CONECT 2013 2011
+CONECT 2014 2003 2015 2016
+CONECT 2015 2014
+CONECT 2016 2014 2017 2018
+CONECT 2017 2016
+CONECT 2018 2016 2019 2020 2033
+CONECT 2019 2018
+CONECT 2020 2018 2021 2022 2023
+CONECT 2021 2020
+CONECT 2022 2020
+CONECT 2023 2020 2024 2025 2029
+CONECT 2024 2023
+CONECT 2025 2023 2026 2027 2028
+CONECT 2026 2025
+CONECT 2027 2025
+CONECT 2028 2025
+CONECT 2029 2023 2030 2031 2032
+CONECT 2030 2029
+CONECT 2031 2029
+CONECT 2032 2029
+CONECT 2033 2018 2034 2035
+CONECT 2034 2033
+CONECT 2035 2033
+END
diff --git a/input_files/BRD4/pdb/Bzt-7.pdb b/input_files/BRD4/pdb/Bzt-7.pdb
deleted file mode 100644
index 5e2a4e0..0000000
--- a/input_files/BRD4/pdb/Bzt-7.pdb
+++ /dev/null
@@ -1,80 +0,0 @@
-COMPND 08K
-AUTHOR GENERATED BY OPEN BABEL 2.3.2
-ATOM 1 ClA 08K A 1 3.259 2.901 13.429 1.00 0.00 Cl
-ATOM 2 CAP 08K A 1 2.936 1.289 12.812 1.00 0.00 C
-ATOM 3 CAJ 08K A 1 2.343 0.362 13.633 1.00 0.00 C
-ATOM 4 CAS 08K A 1 2.069 -0.916 13.116 1.00 0.00 C
-ATOM 5 CAO 08K A 1 1.404 -1.910 14.017 1.00 0.00 C
-ATOM 6 CAQ 08K A 1 0.239 -1.451 14.853 1.00 0.00 C
-ATOM 7 CAG 08K A 1 -0.513 -0.311 14.526 1.00 0.00 C
-ATOM 8 CAE 08K A 1 -1.641 0.042 15.272 1.00 0.00 C
-ATOM 9 CAC 08K A 1 -2.037 -0.751 16.342 1.00 0.00 C
-ATOM 10 CAD 08K A 1 -1.310 -1.910 16.637 1.00 0.00 C
-ATOM 11 CAF 08K A 1 -0.185 -2.249 15.916 1.00 0.00 C
-ATOM 12 NAL 08K A 1 1.701 -3.170 13.968 1.00 0.00 N
-ATOM 13 NAK 08K A 1 2.747 -3.767 13.143 1.00 0.00 N
-ATOM 14 C23 08K A 1 3.482 -4.911 13.630 1.00 0.00 C
-ATOM 15 CAT 08K A 1 2.497 -3.621 11.817 1.00 0.00 C
-ATOM 16 NAV 08K A 1 2.195 -2.493 11.213 1.00 0.00 N
-ATOM 17 CAR 08K A 1 1.817 -2.770 9.950 1.00 0.00 C
-ATOM 18 CAA 08K A 1 1.434 -1.840 8.853 1.00 0.00 C
-ATOM 19 NAM 08K A 1 1.819 -4.088 9.801 1.00 0.00 N
-ATOM 20 NAN 08K A 1 2.265 -4.666 11.003 1.00 0.00 N
-ATOM 21 CAU 08K A 1 2.403 -1.248 11.787 1.00 0.00 C
-ATOM 22 CAI 08K A 1 3.060 -0.256 11.034 1.00 0.00 C
-ATOM 23 CAH 08K A 1 3.305 1.011 11.514 1.00 0.00 C
-ATOM 24 H 08K A 1 2.104 0.598 14.609 1.00 0.00 H
-ATOM 25 H1 08K A 1 -0.229 0.274 13.724 1.00 0.00 H
-ATOM 26 H2 08K A 1 -2.178 0.889 15.029 1.00 0.00 H
-ATOM 27 H3 08K A 1 -2.857 -0.489 16.912 1.00 0.00 H
-ATOM 28 H4 08K A 1 -1.622 -2.521 17.408 1.00 0.00 H
-ATOM 29 H5 08K A 1 0.347 -3.098 16.164 1.00 0.00 H
-ATOM 30 H6 08K A 1 4.202 -5.210 12.898 1.00 0.00 H
-ATOM 31 H7 08K A 1 2.804 -5.718 13.815 1.00 0.00 H
-ATOM 32 H8 08K A 1 3.984 -4.652 14.539 1.00 0.00 H
-ATOM 33 H9 08K A 1 1.189 -2.403 7.977 1.00 0.00 H
-ATOM 34 H10 08K A 1 2.253 -1.185 8.639 1.00 0.00 H
-ATOM 35 H11 08K A 1 0.585 -1.263 9.155 1.00 0.00 H
-ATOM 36 H12 08K A 1 3.372 -0.489 10.078 1.00 0.00 H
-ATOM 37 H13 08K A 1 3.750 1.729 10.921 1.00 0.00 H
-CONECT 1 2
-CONECT 2 1 3 23
-CONECT 3 2 4 24
-CONECT 4 3 5 21
-CONECT 5 4 6 12
-CONECT 6 5 7 11
-CONECT 7 6 8 25
-CONECT 8 7 9 26
-CONECT 9 8 10 27
-CONECT 10 9 11 28
-CONECT 11 6 10 29
-CONECT 12 5 13
-CONECT 13 12 14 15
-CONECT 14 13 30 31 32
-CONECT 14
-CONECT 15 13 16 20
-CONECT 16 15 17 21
-CONECT 17 16 18 19
-CONECT 18 17 33 34 35
-CONECT 18
-CONECT 19 17 20
-CONECT 20 15 19
-CONECT 21 4 16 22
-CONECT 22 21 23 36
-CONECT 23 2 22 37
-CONECT 24 3
-CONECT 25 7
-CONECT 26 8
-CONECT 27 9
-CONECT 28 10
-CONECT 29 11
-CONECT 30 14
-CONECT 31 14
-CONECT 32 14
-CONECT 33 18
-CONECT 34 18
-CONECT 35 18
-CONECT 36 22
-CONECT 37 23
-MASTER 0 0 0 0 0 0 0 0 37 0 37 0
-END
diff --git a/input_files/BRD4/pdb/Compound-3.pdb b/input_files/BRD4/pdb/Compound-3.pdb
deleted file mode 100644
index be7bc49..0000000
--- a/input_files/BRD4/pdb/Compound-3.pdb
+++ /dev/null
@@ -1,99 +0,0 @@
-COMPND 1XB
-AUTHOR GENERATED BY OPEN BABEL 2.3.2
-ATOM 1 C23 1XB A 1 -0.456 -0.718 14.592 1.00 0.00 C
-ATOM 2 C28 1XB A 1 -0.021 -2.347 16.298 1.00 0.00 C
-ATOM 3 C24 1XB A 1 -1.627 -0.326 15.210 1.00 0.00 C
-ATOM 4 C27 1XB A 1 -1.197 -1.962 16.915 1.00 0.00 C
-ATOM 5 C8 1XB A 1 2.392 -2.466 11.617 1.00 0.00 C
-ATOM 6 C22 1XB A 1 0.347 -1.709 15.131 1.00 0.00 C
-ATOM 7 C5 1XB A 1 2.187 -1.050 13.597 1.00 0.00 C
-ATOM 8 C3 1XB A 1 2.496 0.285 14.018 1.00 0.00 C
-ATOM 9 C25 1XB A 1 -1.989 -0.961 16.380 1.00 0.00 C
-ATOM 10 C6 1XB A 1 2.506 -1.241 12.262 1.00 0.00 C
-ATOM 11 C9 1XB A 1 2.721 -3.603 12.308 1.00 0.00 C
-ATOM 12 C12 1XB A 1 2.048 -2.882 10.307 1.00 0.00 C
-ATOM 13 C2 1XB A 1 3.053 1.037 12.997 1.00 0.00 C
-ATOM 14 C21 1XB A 1 1.580 -2.095 14.418 1.00 0.00 C
-ATOM 15 C17 1XB A 1 3.902 -5.162 15.567 1.00 0.00 C
-ATOM 16 C14 1XB A 1 3.144 -3.725 13.723 1.00 0.00 C
-ATOM 17 C4 1XB A 1 2.297 0.811 15.384 1.00 0.00 C
-ATOM 18 C13 1XB A 1 1.629 -2.083 9.142 1.00 0.00 C
-ATOM 19 C1 1XB A 1 3.514 2.440 13.016 1.00 0.00 C
-ATOM 20 C16 1XB A 1 3.522 -5.132 14.118 1.00 0.00 C
-ATOM 21 N11 1XB A 1 2.154 -4.216 10.222 1.00 0.00 N
-ATOM 22 N20 1XB A 1 1.963 -3.341 14.497 1.00 0.00 N
-ATOM 23 N18 1XB A 1 3.740 -6.412 16.106 1.00 0.00 N
-ATOM 24 O19 1XB A 1 4.318 -4.194 16.189 1.00 0.00 O
-ATOM 25 O10 1XB A 1 2.567 -4.675 11.477 1.00 0.00 O
-ATOM 26 S7 1XB A 1 3.183 0.150 11.530 1.00 0.00 S
-ATOM 27 Cl2 1XB A 1 -3.457 -0.483 17.165 1.00 0.00 Cl
-ATOM 28 H 1XB A 1 -0.173 -0.263 13.710 1.00 0.00 H
-ATOM 29 H1 1XB A 1 0.567 -3.093 16.700 1.00 0.00 H
-ATOM 30 H2 1XB A 1 -2.215 0.421 14.808 1.00 0.00 H
-ATOM 31 H3 1XB A 1 -1.489 -2.428 17.788 1.00 0.00 H
-ATOM 32 H4 1XB A 1 4.011 -3.121 13.892 1.00 0.00 H
-ATOM 33 H5 1XB A 1 2.610 1.834 15.422 1.00 0.00 H
-ATOM 34 H6 1XB A 1 2.876 0.235 16.076 1.00 0.00 H
-ATOM 35 H7 1XB A 1 1.261 0.745 15.644 1.00 0.00 H
-ATOM 36 H8 1XB A 1 1.448 -2.732 8.311 1.00 0.00 H
-ATOM 37 H9 1XB A 1 2.402 -1.388 8.890 1.00 0.00 H
-ATOM 38 H10 1XB A 1 0.733 -1.549 9.379 1.00 0.00 H
-ATOM 39 H11 1XB A 1 3.892 2.704 12.051 1.00 0.00 H
-ATOM 40 H12 1XB A 1 4.289 2.551 13.745 1.00 0.00 H
-ATOM 41 H13 1XB A 1 2.695 3.081 13.266 1.00 0.00 H
-ATOM 42 H14 1XB A 1 4.351 -5.458 13.525 1.00 0.00 H
-ATOM 43 H15 1XB A 1 2.688 -5.783 13.956 1.00 0.00 H
-ATOM 44 H16 1XB A 1 3.400 -7.148 15.548 1.00 0.00 H
-ATOM 45 H17 1XB A 1 3.964 -6.573 17.051 1.00 0.00 H
-CONECT 1 3 6 28
-CONECT 2 4 6 29
-CONECT 3 1 9 30
-CONECT 4 2 9 31
-CONECT 5 10 11 12
-CONECT 6 1 2 14
-CONECT 7 8 10 14
-CONECT 8 7 13 17
-CONECT 9 3 4 27
-CONECT 10 5 7 26
-CONECT 11 5 16 25
-CONECT 12 5 18 21
-CONECT 13 8 19 26
-CONECT 14 6 7 22
-CONECT 15 20 23 24
-CONECT 16 11 20 22 32
-CONECT 16
-CONECT 17 8 33 34 35
-CONECT 17
-CONECT 18 12 36 37 38
-CONECT 18
-CONECT 19 13 39 40 41
-CONECT 19
-CONECT 20 15 16 42 43
-CONECT 20
-CONECT 21 12 25
-CONECT 22 14 16
-CONECT 23 15 44 45
-CONECT 24 15
-CONECT 25 11 21
-CONECT 26 10 13
-CONECT 27 9
-CONECT 28 1
-CONECT 29 2
-CONECT 30 3
-CONECT 31 4
-CONECT 32 16
-CONECT 33 17
-CONECT 34 17
-CONECT 35 17
-CONECT 36 18
-CONECT 37 18
-CONECT 38 18
-CONECT 39 19
-CONECT 40 19
-CONECT 41 19
-CONECT 42 20
-CONECT 43 20
-CONECT 44 23
-CONECT 45 23
-MASTER 0 0 0 0 0 0 0 0 45 0 45 0
-END
diff --git a/input_files/BRD4/pdb/Compound-4.pdb b/input_files/BRD4/pdb/Compound-4.pdb
deleted file mode 100644
index 44c16d4..0000000
--- a/input_files/BRD4/pdb/Compound-4.pdb
+++ /dev/null
@@ -1,61 +0,0 @@
-COMPND 25O
-AUTHOR GENERATED BY OPEN BABEL 2.3.2
-ATOM 1 C4 25O A 1 2.329 -0.445 12.793 1.00 0.00 C
-ATOM 2 C5 25O A 1 2.759 0.841 12.609 1.00 0.00 C
-ATOM 3 C6 25O A 1 2.627 1.763 13.614 1.00 0.00 C
-ATOM 4 C11 25O A 1 2.813 -4.697 13.035 1.00 0.00 C
-ATOM 5 C7 25O A 1 2.024 1.450 14.779 1.00 0.00 C
-ATOM 6 C8 25O A 1 1.550 0.218 14.990 1.00 0.00 C
-ATOM 7 C9 25O A 1 1.713 -0.757 14.003 1.00 0.00 C
-ATOM 8 C10 25O A 1 2.366 -3.864 11.093 1.00 0.00 C
-ATOM 9 N1 25O A 1 2.093 -3.614 9.813 1.00 0.00 N
-ATOM 10 N2 25O A 1 2.572 -5.063 11.703 1.00 0.00 N
-ATOM 11 C3 25O A 1 2.201 -1.447 11.751 1.00 0.00 C
-ATOM 12 N3 25O A 1 3.101 -5.700 13.974 1.00 0.00 N
-ATOM 13 C1 25O A 1 1.886 -2.296 9.487 1.00 0.00 C
-ATOM 14 C 25O A 1 1.541 -1.897 8.040 1.00 0.00 C
-ATOM 15 N4 25O A 1 2.761 -3.337 13.327 1.00 0.00 N
-ATOM 16 N 25O A 1 2.462 -2.798 12.103 1.00 0.00 N
-ATOM 17 C2 25O A 1 1.941 -1.245 10.413 1.00 0.00 C
-ATOM 18 H 25O A 1 3.184 1.117 11.710 1.00 0.00 H
-ATOM 19 H1 25O A 1 2.997 2.717 13.477 1.00 0.00 H
-ATOM 20 H2 25O A 1 1.928 2.168 15.514 1.00 0.00 H
-ATOM 21 H3 25O A 1 1.068 -0.011 15.874 1.00 0.00 H
-ATOM 22 H4 25O A 1 1.374 -1.717 14.172 1.00 0.00 H
-ATOM 23 H5 25O A 1 3.121 -6.644 13.695 1.00 0.00 H
-ATOM 24 H6 25O A 1 3.283 -5.459 14.911 1.00 0.00 H
-ATOM 25 H7 25O A 1 1.526 -2.771 7.423 1.00 0.00 H
-ATOM 26 H8 25O A 1 2.278 -1.214 7.673 1.00 0.00 H
-ATOM 27 H9 25O A 1 0.579 -1.429 8.019 1.00 0.00 H
-ATOM 28 H10 25O A 1 1.780 -0.282 10.079 1.00 0.00 H
-CONECT 1 2 7 11
-CONECT 2 1 3 18
-CONECT 3 2 5 19
-CONECT 4 10 12 15
-CONECT 5 3 6 20
-CONECT 6 5 7 21
-CONECT 7 1 6 22
-CONECT 8 9 10 16
-CONECT 9 8 13
-CONECT 10 4 8
-CONECT 11 1 16 17
-CONECT 12 4 23 24
-CONECT 13 9 14 17
-CONECT 14 13 25 26 27
-CONECT 14
-CONECT 15 4 16
-CONECT 16 8 11 15
-CONECT 17 11 13 28
-CONECT 18 2
-CONECT 19 3
-CONECT 20 5
-CONECT 21 6
-CONECT 22 7
-CONECT 23 12
-CONECT 24 12
-CONECT 25 14
-CONECT 26 14
-CONECT 27 14
-CONECT 28 17
-MASTER 0 0 0 0 0 0 0 0 28 0 28 0
-END
diff --git a/input_files/BRD4/pdb/Compound-8a.pdb b/input_files/BRD4/pdb/Compound-8a.pdb
deleted file mode 100644
index 8b69777..0000000
--- a/input_files/BRD4/pdb/Compound-8a.pdb
+++ /dev/null
@@ -1,57 +0,0 @@
-COMPND L8A
-AUTHOR GENERATED BY OPEN BABEL 2.3.2
-ATOM 1 N L8A A 1 2.796 -3.117 11.532 1.00 0.00 N
-ATOM 2 N1 L8A A 1 2.501 -4.157 9.385 1.00 0.00 N
-ATOM 3 N2 L8A A 1 3.166 -3.478 12.788 1.00 0.00 N
-ATOM 4 N3 L8A A 1 3.191 -5.294 11.414 1.00 0.00 N
-ATOM 5 C L8A A 1 2.440 -1.853 11.044 1.00 0.00 C
-ATOM 6 C1 L8A A 1 2.116 -1.728 9.746 1.00 0.00 C
-ATOM 7 C2 L8A A 1 2.822 -4.244 10.707 1.00 0.00 C
-ATOM 8 C3 L8A A 1 2.173 -2.982 8.935 1.00 0.00 C
-ATOM 9 C4 L8A A 1 1.814 -2.867 7.475 1.00 0.00 C
-ATOM 10 C5 L8A A 1 3.384 -4.783 12.656 1.00 0.00 C
-ATOM 11 C6 L8A A 1 2.400 -0.667 11.918 1.00 0.00 C
-ATOM 12 C7 L8A A 1 3.053 0.505 11.534 1.00 0.00 C
-ATOM 13 C8 L8A A 1 3.016 1.628 12.361 1.00 0.00 C
-ATOM 14 C9 L8A A 1 2.326 1.579 13.573 1.00 0.00 C
-ATOM 15 C10 L8A A 1 1.674 0.408 13.957 1.00 0.00 C
-ATOM 16 C11 L8A A 1 1.710 -0.714 13.130 1.00 0.00 C
-ATOM 17 H L8A A 1 1.844 -0.822 9.334 1.00 0.00 H
-ATOM 18 H1 L8A A 1 1.894 -3.828 7.011 1.00 0.00 H
-ATOM 19 H2 L8A A 1 2.483 -2.183 6.996 1.00 0.00 H
-ATOM 20 H3 L8A A 1 0.810 -2.508 7.382 1.00 0.00 H
-ATOM 21 H4 L8A A 1 3.682 -5.371 13.450 1.00 0.00 H
-ATOM 22 H5 L8A A 1 3.564 0.541 10.638 1.00 0.00 H
-ATOM 23 H6 L8A A 1 3.499 2.495 12.077 1.00 0.00 H
-ATOM 24 H7 L8A A 1 2.298 2.409 14.185 1.00 0.00 H
-ATOM 25 H8 L8A A 1 1.165 0.372 14.854 1.00 0.00 H
-ATOM 26 H9 L8A A 1 1.226 -1.580 13.414 1.00 0.00 H
-CONECT 1 3 5 7
-CONECT 2 7 8
-CONECT 3 1 10
-CONECT 4 7 10
-CONECT 5 1 6 11
-CONECT 6 5 8 17
-CONECT 7 1 2 4
-CONECT 8 2 6 9
-CONECT 9 8 18 19 20
-CONECT 9
-CONECT 10 3 4 21
-CONECT 11 5 12 16
-CONECT 12 11 13 22
-CONECT 13 12 14 23
-CONECT 14 13 15 24
-CONECT 15 14 16 25
-CONECT 16 11 15 26
-CONECT 17 6
-CONECT 18 9
-CONECT 19 9
-CONECT 20 9
-CONECT 21 10
-CONECT 22 12
-CONECT 23 13
-CONECT 24 14
-CONECT 25 15
-CONECT 26 16
-MASTER 0 0 0 0 0 0 0 0 26 0 26 0
-END
diff --git a/input_files/BRD4/pdb/JQ1.pdb b/input_files/BRD4/pdb/JQ1.pdb
deleted file mode 100644
index 73edd26..0000000
--- a/input_files/BRD4/pdb/JQ1.pdb
+++ /dev/null
@@ -1,125 +0,0 @@
-COMPND JQ1
-AUTHOR GENERATED BY OPEN BABEL 2.3.2
-ATOM 1 CAA JQ1 A 1 1.670 -1.822 8.966 1.00 0.00 C
-ATOM 2 CAB JQ1 A 1 3.563 2.590 12.694 1.00 0.00 C
-ATOM 3 CAC JQ1 A 1 2.186 1.068 15.057 1.00 0.00 C
-ATOM 4 CAD JQ1 A 1 2.475 -3.513 18.063 1.00 0.00 C
-ATOM 5 CAE JQ1 A 1 4.838 -4.498 18.233 1.00 0.00 C
-ATOM 6 CAF JQ1 A 1 4.478 -2.136 17.532 1.00 0.00 C
-ATOM 7 OAG JQ1 A 1 2.921 -5.969 16.284 1.00 0.00 O
-ATOM 8 ClAH JQ1 A 1 -3.598 -0.026 17.161 1.00 0.00 Cl
-ATOM 9 CAI JQ1 A 1 -1.665 0.221 15.297 1.00 0.00 C
-ATOM 10 CAJ JQ1 A 1 -1.500 -1.731 16.662 1.00 0.00 C
-ATOM 11 CAK JQ1 A 1 -0.521 -0.175 14.597 1.00 0.00 C
-ATOM 12 CAL JQ1 A 1 -0.372 -2.136 15.957 1.00 0.00 C
-ATOM 13 CAM JQ1 A 1 3.109 -5.061 14.056 1.00 0.00 C
-ATOM 14 NAN JQ1 A 1 1.585 -3.093 14.227 1.00 0.00 N
-ATOM 15 NAO JQ1 A 1 2.024 -4.093 10.046 1.00 0.00 N
-ATOM 16 NAP JQ1 A 1 2.311 -4.593 11.192 1.00 0.00 N
-ATOM 17 OAQ JQ1 A 1 3.740 -3.882 16.070 1.00 0.00 O
-ATOM 18 SAR JQ1 A 1 3.199 0.130 11.248 1.00 0.00 S
-ATOM 19 CAS JQ1 A 1 3.244 -5.012 15.582 1.00 0.00 C
-ATOM 20 CAT JQ1 A 1 1.326 -1.775 14.207 1.00 0.00 C
-ATOM 21 CAU JQ1 A 1 -2.171 -0.563 16.307 1.00 0.00 C
-ATOM 22 CAV JQ1 A 1 2.001 -2.753 10.134 1.00 0.00 C
-ATOM 23 CAW JQ1 A 1 0.143 -1.353 14.910 1.00 0.00 C
-ATOM 24 CAX JQ1 A 1 3.037 1.135 12.642 1.00 0.00 C
-ATOM 25 CAY JQ1 A 1 2.421 0.438 13.674 1.00 0.00 C
-ATOM 26 CAZ JQ1 A 1 2.484 -3.566 12.046 1.00 0.00 C
-ATOM 27 CBA JQ1 A 1 2.019 -0.883 13.336 1.00 0.00 C
-ATOM 28 CBB JQ1 A 1 2.383 -1.195 12.012 1.00 0.00 C
-ATOM 29 CBC JQ1 A 1 2.792 -3.657 13.555 1.00 0.00 C
-ATOM 30 NBD JQ1 A 1 2.260 -2.413 11.415 1.00 0.00 N
-ATOM 31 CBE JQ1 A 1 3.873 -3.544 17.500 1.00 0.00 C
-ATOM 32 H JQ1 A 1 1.517 -2.402 8.080 1.00 0.00 H
-ATOM 33 H1 JQ1 A 1 2.481 -1.141 8.811 1.00 0.00 H
-ATOM 34 H2 JQ1 A 1 0.780 -1.271 9.190 1.00 0.00 H
-ATOM 35 H3 JQ1 A 1 3.987 2.850 11.746 1.00 0.00 H
-ATOM 36 H4 JQ1 A 1 4.312 2.672 13.454 1.00 0.00 H
-ATOM 37 H5 JQ1 A 1 2.754 3.254 12.917 1.00 0.00 H
-ATOM 38 H6 JQ1 A 1 2.575 2.065 15.066 1.00 0.00 H
-ATOM 39 H7 JQ1 A 1 2.683 0.485 15.804 1.00 0.00 H
-ATOM 40 H8 JQ1 A 1 1.136 1.093 15.264 1.00 0.00 H
-ATOM 41 H9 JQ1 A 1 1.878 -2.829 17.497 1.00 0.00 H
-ATOM 42 H10 JQ1 A 1 2.509 -3.196 19.084 1.00 0.00 H
-ATOM 43 H11 JQ1 A 1 2.046 -4.492 18.007 1.00 0.00 H
-ATOM 44 H12 JQ1 A 1 5.801 -4.456 17.769 1.00 0.00 H
-ATOM 45 H13 JQ1 A 1 4.460 -5.498 18.180 1.00 0.00 H
-ATOM 46 H14 JQ1 A 1 4.922 -4.202 19.258 1.00 0.00 H
-ATOM 47 H15 JQ1 A 1 3.824 -1.455 17.028 1.00 0.00 H
-ATOM 48 H16 JQ1 A 1 5.429 -2.145 17.042 1.00 0.00 H
-ATOM 49 H17 JQ1 A 1 4.603 -1.824 18.548 1.00 0.00 H
-ATOM 50 H18 JQ1 A 1 -2.133 1.108 15.054 1.00 0.00 H
-ATOM 51 H19 JQ1 A 1 -1.842 -2.299 17.453 1.00 0.00 H
-ATOM 52 H20 JQ1 A 1 -0.164 0.420 13.833 1.00 0.00 H
-ATOM 53 H21 JQ1 A 1 0.093 -3.023 16.206 1.00 0.00 H
-ATOM 54 H22 JQ1 A 1 4.027 -5.400 13.623 1.00 0.00 H
-ATOM 55 H23 JQ1 A 1 2.326 -5.736 13.778 1.00 0.00 H
-ATOM 56 H24 JQ1 A 1 3.687 -3.115 13.778 1.00 0.00 H
-CONECT 1 22 32 33 34
-CONECT 1
-CONECT 2 24 35 36 37
-CONECT 2
-CONECT 3 25 38 39 40
-CONECT 3
-CONECT 4 31 41 42 43
-CONECT 4
-CONECT 5 31 44 45 46
-CONECT 5
-CONECT 6 31 47 48 49
-CONECT 6
-CONECT 7 19
-CONECT 8 21
-CONECT 9 11 21 50
-CONECT 10 12 21 51
-CONECT 11 9 23 52
-CONECT 12 10 23 53
-CONECT 13 19 29 54 55
-CONECT 13
-CONECT 14 20 29
-CONECT 15 16 22
-CONECT 16 15 26
-CONECT 17 19 31
-CONECT 18 24 28
-CONECT 19 7 13 17
-CONECT 20 14 23 27
-CONECT 21 8 9 10
-CONECT 22 1 15 30
-CONECT 23 11 12 20
-CONECT 24 2 18 25
-CONECT 25 3 24 27
-CONECT 26 16 29 30
-CONECT 27 20 25 28
-CONECT 28 18 27 30
-CONECT 29 13 14 26 56
-CONECT 29
-CONECT 30 22 26 28
-CONECT 31 4 5 6 17
-CONECT 31
-CONECT 32 1
-CONECT 33 1
-CONECT 34 1
-CONECT 35 2
-CONECT 36 2
-CONECT 37 2
-CONECT 38 3
-CONECT 39 3
-CONECT 40 3
-CONECT 41 4
-CONECT 42 4
-CONECT 43 4
-CONECT 44 5
-CONECT 45 5
-CONECT 46 5
-CONECT 47 6
-CONECT 48 6
-CONECT 49 6
-CONECT 50 9
-CONECT 51 10
-CONECT 52 11
-CONECT 53 12
-CONECT 54 13
-CONECT 55 13
-CONECT 56 29
-MASTER 0 0 0 0 0 0 0 0 56 0 56 0
-END
diff --git a/input_files/BRD4/pdb/Quinazolin.pdb b/input_files/BRD4/pdb/Quinazolin.pdb
deleted file mode 100644
index cf502d9..0000000
--- a/input_files/BRD4/pdb/Quinazolin.pdb
+++ /dev/null
@@ -1,50 +0,0 @@
-COMPND 15F
-AUTHOR GENERATED BY OPEN BABEL 2.3.2
-ATOM 1 OAM 15F A 1 2.057 -4.825 10.043 1.00 0.00 O
-ATOM 2 CAH 15F A 1 2.240 -3.754 10.687 1.00 0.00 C
-ATOM 3 NAG 15F A 1 2.728 -3.768 12.036 1.00 0.00 N
-ATOM 4 CAD 15F A 1 2.589 -2.644 12.881 1.00 0.00 C
-ATOM 5 CAC 15F A 1 2.607 -2.785 14.284 1.00 0.00 C
-ATOM 6 CAB 15F A 1 2.446 -1.699 15.105 1.00 0.00 C
-ATOM 7 CAA 15F A 1 2.274 -0.438 14.566 1.00 0.00 C
-ATOM 8 Br 15F A 1 2.131 1.099 15.735 1.00 0.00 Br
-ATOM 9 CAF 15F A 1 2.315 -0.274 13.179 1.00 0.00 C
-ATOM 10 CAE 15F A 1 2.426 -1.378 12.319 1.00 0.00 C
-ATOM 11 CAJ 15F A 1 2.478 -1.266 10.892 1.00 0.00 C
-ATOM 12 NAI 15F A 1 2.020 -2.526 10.155 1.00 0.00 N
-ATOM 13 CAL 15F A 1 1.640 -2.358 8.746 1.00 0.00 C
-ATOM 14 H 15F A 1 3.169 -4.578 12.380 1.00 0.00 H
-ATOM 15 H1 15F A 1 2.743 -3.720 14.699 1.00 0.00 H
-ATOM 16 H2 15F A 1 2.453 -1.824 16.129 1.00 0.00 H
-ATOM 17 H3 15F A 1 2.263 0.676 12.779 1.00 0.00 H
-ATOM 18 H4 15F A 1 1.848 -0.454 10.594 1.00 0.00 H
-ATOM 19 H5 15F A 1 3.503 -1.108 10.630 1.00 0.00 H
-ATOM 20 H6 15F A 1 1.340 -3.303 8.342 1.00 0.00 H
-ATOM 21 H7 15F A 1 2.476 -1.983 8.193 1.00 0.00 H
-ATOM 22 H8 15F A 1 0.827 -1.666 8.676 1.00 0.00 H
-CONECT 1 2
-CONECT 2 1 3 12
-CONECT 3 2 4 14
-CONECT 4 3 5 10
-CONECT 5 4 6 15
-CONECT 6 5 7 16
-CONECT 7 6 8 9
-CONECT 8 7
-CONECT 9 7 10 17
-CONECT 10 4 9 11
-CONECT 11 10 12 18 19
-CONECT 11
-CONECT 12 2 11 13
-CONECT 13 12 20 21 22
-CONECT 13
-CONECT 14 3
-CONECT 15 5
-CONECT 16 6
-CONECT 17 9
-CONECT 18 11
-CONECT 19 11
-CONECT 20 13
-CONECT 21 13
-CONECT 22 13
-MASTER 0 0 0 0 0 0 0 0 22 0 22 0
-END
diff --git a/input_files/BRD4/pdb/RVX-208.pdb b/input_files/BRD4/pdb/RVX-208.pdb
deleted file mode 100644
index 6728a69..0000000
--- a/input_files/BRD4/pdb/RVX-208.pdb
+++ /dev/null
@@ -1,108 +0,0 @@
-COMPND 1K0
-AUTHOR GENERATED BY OPEN BABEL 2.3.2
-ATOM 1 O1 1K0 A 1 2.544 1.079 12.373 1.00 0.00 O
-ATOM 2 C1 1K0 A 1 2.696 1.585 13.716 1.00 0.00 C
-ATOM 3 C2 1K0 A 1 2.544 -0.315 12.244 1.00 0.00 C
-ATOM 4 C3 1K0 A 1 2.327 -0.865 10.997 1.00 0.00 C
-ATOM 5 C4 1K0 A 1 2.271 -2.250 10.873 1.00 0.00 C
-ATOM 6 N1 1K0 A 1 2.564 -5.261 13.062 1.00 0.00 N
-ATOM 7 C5 1K0 A 1 1.567 -1.988 8.496 1.00 0.00 C
-ATOM 8 O2 1K0 A 1 2.040 -2.823 9.639 1.00 0.00 O
-ATOM 9 C6 1K0 A 1 2.456 -3.089 11.974 1.00 0.00 C
-ATOM 10 O3 1K0 A 1 4.234 -7.914 18.643 1.00 0.00 O
-ATOM 11 N2 1K0 A 1 2.867 -3.292 14.423 1.00 0.00 N
-ATOM 12 C7 1K0 A 1 2.384 -4.548 11.821 1.00 0.00 C
-ATOM 13 C8 1K0 A 1 2.777 -4.620 14.277 1.00 0.00 C
-ATOM 14 O4 1K0 A 1 6.153 -9.475 20.208 1.00 0.00 O
-ATOM 15 O5 1K0 A 1 2.203 -5.212 10.790 1.00 0.00 O
-ATOM 16 C9 1K0 A 1 3.008 -5.491 15.500 1.00 0.00 C
-ATOM 17 C18 1K0 A 1 3.276 -6.841 15.303 1.00 0.00 C
-ATOM 18 C16 1K0 A 1 3.634 -7.661 16.380 1.00 0.00 C
-ATOM 19 C17 1K0 A 1 3.932 -9.121 16.118 1.00 0.00 C
-ATOM 20 C13 1K0 A 1 3.741 -7.107 17.625 1.00 0.00 C
-ATOM 21 C14 1K0 A 1 5.658 -7.710 18.782 1.00 0.00 C
-ATOM 22 C15 1K0 A 1 6.250 -9.143 18.843 1.00 0.00 C
-ATOM 23 C11 1K0 A 1 3.482 -5.741 17.884 1.00 0.00 C
-ATOM 24 C12 1K0 A 1 3.682 -5.161 19.265 1.00 0.00 C
-ATOM 25 C10 1K0 A 1 3.089 -4.916 16.802 1.00 0.00 C
-ATOM 26 C19 1K0 A 1 2.703 -2.530 13.241 1.00 0.00 C
-ATOM 27 C20 1K0 A 1 2.764 -1.126 13.396 1.00 0.00 C
-ATOM 28 H 1K0 A 1 2.682 2.655 13.698 1.00 0.00 H
-ATOM 29 H1 1K0 A 1 3.627 1.247 14.121 1.00 0.00 H
-ATOM 30 H2 1K0 A 1 1.892 1.228 14.325 1.00 0.00 H
-ATOM 31 H3 1K0 A 1 2.208 -0.259 10.170 1.00 0.00 H
-ATOM 32 H4 1K0 A 1 2.535 -6.245 13.048 1.00 0.00 H
-ATOM 33 H5 1K0 A 1 1.446 -2.605 7.630 1.00 0.00 H
-ATOM 34 H6 1K0 A 1 2.287 -1.223 8.291 1.00 0.00 H
-ATOM 35 H7 1K0 A 1 0.630 -1.537 8.747 1.00 0.00 H
-ATOM 36 H8 1K0 A 1 6.504 -10.368 20.349 1.00 0.00 H
-ATOM 37 H9 1K0 A 1 3.210 -7.242 14.354 1.00 0.00 H
-ATOM 38 H10 1K0 A 1 3.784 -9.335 15.080 1.00 0.00 H
-ATOM 39 H11 1K0 A 1 3.276 -9.730 16.705 1.00 0.00 H
-ATOM 40 H12 1K0 A 1 4.947 -9.331 16.384 1.00 0.00 H
-ATOM 41 H13 1K0 A 1 5.877 -7.171 19.680 1.00 0.00 H
-ATOM 42 H14 1K0 A 1 6.067 -7.134 17.979 1.00 0.00 H
-ATOM 43 H15 1K0 A 1 7.269 -9.151 18.518 1.00 0.00 H
-ATOM 44 H16 1K0 A 1 5.739 -9.835 18.206 1.00 0.00 H
-ATOM 45 H17 1K0 A 1 3.434 -4.120 19.254 1.00 0.00 H
-ATOM 46 H18 1K0 A 1 4.704 -5.281 19.558 1.00 0.00 H
-ATOM 47 H19 1K0 A 1 3.050 -5.671 19.961 1.00 0.00 H
-ATOM 48 H20 1K0 A 1 2.866 -3.920 16.953 1.00 0.00 H
-ATOM 49 H21 1K0 A 1 2.962 -0.701 14.315 1.00 0.00 H
-CONECT 1 2 3
-CONECT 2 1 28 29 30
-CONECT 2
-CONECT 3 1 4 27
-CONECT 4 3 5 31
-CONECT 5 4 8 9
-CONECT 6 12 13 32
-CONECT 7 8 33 34 35
-CONECT 7
-CONECT 8 5 7
-CONECT 9 5 12 26
-CONECT 10 20 21
-CONECT 11 13 26
-CONECT 12 6 9 15
-CONECT 13 6 11 16
-CONECT 14 22 36
-CONECT 15 12
-CONECT 16 13 17 25
-CONECT 17 16 18 37
-CONECT 18 17 19 20
-CONECT 19 18 38 39 40
-CONECT 19
-CONECT 20 10 18 23
-CONECT 21 10 22 41 42
-CONECT 21
-CONECT 22 14 21 43 44
-CONECT 22
-CONECT 23 20 24 25
-CONECT 24 23 45 46 47
-CONECT 24
-CONECT 25 16 23 48
-CONECT 26 9 11 27
-CONECT 27 3 26 49
-CONECT 28 2
-CONECT 29 2
-CONECT 30 2
-CONECT 31 4
-CONECT 32 6
-CONECT 33 7
-CONECT 34 7
-CONECT 35 7
-CONECT 36 14
-CONECT 37 17
-CONECT 38 19
-CONECT 39 19
-CONECT 40 19
-CONECT 41 21
-CONECT 42 21
-CONECT 43 22
-CONECT 44 22
-CONECT 45 24
-CONECT 46 24
-CONECT 47 24
-CONECT 48 25
-CONECT 49 27
-MASTER 0 0 0 0 0 0 0 0 49 0 49 0
-END
diff --git a/input_files/BRD4/pdb/RVX-OH.pdb b/input_files/BRD4/pdb/RVX-OH.pdb
deleted file mode 100644
index 826d22b..0000000
--- a/input_files/BRD4/pdb/RVX-OH.pdb
+++ /dev/null
@@ -1,92 +0,0 @@
-COMPND 1K0
-AUTHOR GENERATED BY OPEN BABEL 2.3.2
-ATOM 1 O1 1K0 A 1 3.359 6.015 13.069 1.00 0.00 O
-ATOM 2 C1 1K0 A 1 3.480 6.206 11.676 1.00 0.00 C
-ATOM 3 C2 1K0 A 1 3.232 4.764 13.620 1.00 0.00 C
-ATOM 4 C3 1K0 A 1 3.249 4.620 15.017 1.00 0.00 C
-ATOM 5 C4 1K0 A 1 3.146 3.413 15.618 1.00 0.00 C
-ATOM 6 N1 1K0 A 1 2.860 -0.191 14.576 1.00 0.00 N
-ATOM 7 C5 1K0 A 1 3.164 4.460 17.815 1.00 0.00 C
-ATOM 8 O2 1K0 A 1 3.113 3.265 17.000 1.00 0.00 O
-ATOM 9 C6 1K0 A 1 3.039 2.228 14.872 1.00 0.00 C
-ATOM 10 O3 1K0 A 1 2.270 -4.719 10.256 1.00 0.00 O
-ATOM 11 N2 1K0 A 1 2.964 1.243 12.662 1.00 0.00 N
-ATOM 12 C7 1K0 A 1 2.942 0.919 15.451 1.00 0.00 C
-ATOM 13 C8 1K0 A 1 2.881 0.015 13.231 1.00 0.00 C
-ATOM 14 O5 1K0 A 1 2.958 0.674 16.675 1.00 0.00 O
-ATOM 15 C9 1K0 A 1 2.795 -1.163 12.352 1.00 0.00 C
-ATOM 16 C18 1K0 A 1 2.200 -1.160 11.073 1.00 0.00 C
-ATOM 17 C16 1K0 A 1 2.037 -2.347 10.372 1.00 0.00 C
-ATOM 18 C17 1K0 A 1 1.324 -2.254 9.061 1.00 0.00 C
-ATOM 19 C13 1K0 A 1 2.509 -3.574 10.912 1.00 0.00 C
-ATOM 20 C11 1K0 A 1 3.150 -3.588 12.143 1.00 0.00 C
-ATOM 21 C12 1K0 A 1 3.662 -4.888 12.686 1.00 0.00 C
-ATOM 22 C10 1K0 A 1 3.288 -2.417 12.854 1.00 0.00 C
-ATOM 23 C19 1K0 A 1 3.031 2.405 13.457 1.00 0.00 C
-ATOM 24 C20 1K0 A 1 3.118 3.635 12.826 1.00 0.00 C
-ATOM 25 H 1K0 A 1 3.567 7.252 11.466 1.00 0.00 H
-ATOM 26 H1 1K0 A 1 2.613 5.814 11.186 1.00 0.00 H
-ATOM 27 H2 1K0 A 1 4.352 5.697 11.321 1.00 0.00 H
-ATOM 28 H3 1K0 A 1 3.343 5.463 15.604 1.00 0.00 H
-ATOM 29 H4 1K0 A 1 2.788 -1.104 14.937 1.00 0.00 H
-ATOM 30 H5 1K0 A 1 3.130 4.188 18.849 1.00 0.00 H
-ATOM 31 H6 1K0 A 1 2.327 5.086 17.583 1.00 0.00 H
-ATOM 32 H7 1K0 A 1 4.072 4.990 17.615 1.00 0.00 H
-ATOM 33 H8 1K0 A 1 1.837 -4.701 9.425 1.00 0.00 H
-ATOM 34 H9 1K0 A 1 1.884 -0.270 10.656 1.00 0.00 H
-ATOM 35 H10 1K0 A 1 1.261 -3.227 8.619 1.00 0.00 H
-ATOM 36 H11 1K0 A 1 1.863 -1.600 8.408 1.00 0.00 H
-ATOM 37 H12 1K0 A 1 0.338 -1.869 9.218 1.00 0.00 H
-ATOM 38 H13 1K0 A 1 3.458 -5.672 11.987 1.00 0.00 H
-ATOM 39 H14 1K0 A 1 3.176 -5.103 13.614 1.00 0.00 H
-ATOM 40 H15 1K0 A 1 4.718 -4.817 12.844 1.00 0.00 H
-ATOM 41 H16 1K0 A 1 3.758 -2.440 13.772 1.00 0.00 H
-ATOM 42 H17 1K0 A 1 3.098 3.708 11.797 1.00 0.00 H
-CONECT 1 2 3
-CONECT 2 1 25 26 27
-CONECT 2
-CONECT 3 1 4 24
-CONECT 4 3 5 28
-CONECT 5 4 8 9
-CONECT 6 12 13 29
-CONECT 7 8 30 31 32
-CONECT 7
-CONECT 8 5 7
-CONECT 9 5 12 23
-CONECT 10 19 33
-CONECT 11 13 23
-CONECT 12 6 9 14
-CONECT 13 6 11 15
-CONECT 14 12
-CONECT 15 13 16 22
-CONECT 16 15 17 34
-CONECT 17 16 18 19
-CONECT 18 17 35 36 37
-CONECT 18
-CONECT 19 10 17 20
-CONECT 20 19 21 22
-CONECT 21 20 38 39 40
-CONECT 21
-CONECT 22 15 20 41
-CONECT 23 9 11 24
-CONECT 24 3 23 42
-CONECT 25 2
-CONECT 26 2
-CONECT 27 2
-CONECT 28 4
-CONECT 29 6
-CONECT 30 7
-CONECT 31 7
-CONECT 32 7
-CONECT 33 10
-CONECT 34 16
-CONECT 35 18
-CONECT 36 18
-CONECT 37 18
-CONECT 38 21
-CONECT 39 21
-CONECT 40 21
-CONECT 41 22
-CONECT 42 24
-MASTER 0 0 0 0 0 0 0 0 42 0 42 0
-END
diff --git a/input_files/BRD4/pdb/XD1.pdb b/input_files/BRD4/pdb/XD1.pdb
deleted file mode 100644
index f006838..0000000
--- a/input_files/BRD4/pdb/XD1.pdb
+++ /dev/null
@@ -1,113 +0,0 @@
-COMPND 2SJ
-AUTHOR GENERATED BY OPEN BABEL 2.3.2
-ATOM 1 O4 2SJ A 1 -2.598 -1.662 17.418 1.00 0.00 O
-ATOM 2 C12 2SJ A 1 -1.562 -1.841 16.782 1.00 0.00 C
-ATOM 3 C13 2SJ A 1 -1.061 -3.223 16.612 1.00 0.00 C
-ATOM 4 N1 2SJ A 1 -0.863 -0.823 16.262 1.00 0.00 N
-ATOM 5 C11 2SJ A 1 0.321 -0.998 15.441 1.00 0.00 C
-ATOM 6 C14 2SJ A 1 1.510 -1.529 16.201 1.00 0.00 C
-ATOM 7 C15 2SJ A 1 1.504 -1.338 17.531 1.00 0.00 C
-ATOM 8 C10 2SJ A 1 0.701 0.312 14.747 1.00 0.00 C
-ATOM 9 C9 2SJ A 1 1.907 0.190 13.812 1.00 0.00 C
-ATOM 10 C8 2SJ A 1 2.047 -1.176 13.163 1.00 0.00 C
-ATOM 11 C7 2SJ A 1 1.889 -1.314 11.788 1.00 0.00 C
-ATOM 12 C5 2SJ A 1 2.018 -2.553 11.174 1.00 0.00 C
-ATOM 13 C3 2SJ A 1 2.297 -3.663 11.929 1.00 0.00 C
-ATOM 14 C1 2SJ A 1 2.476 -3.535 13.287 1.00 0.00 C
-ATOM 15 O1 2SJ A 1 2.749 -4.659 14.014 1.00 0.00 O
-ATOM 16 C2 2SJ A 1 1.733 -5.166 14.880 1.00 0.00 C
-ATOM 17 O2 2SJ A 1 2.486 -4.872 11.324 1.00 0.00 O
-ATOM 18 C4 2SJ A 1 1.457 -5.803 11.269 1.00 0.00 C
-ATOM 19 O3 2SJ A 1 1.878 -2.741 9.825 1.00 0.00 O
-ATOM 20 C6 2SJ A 1 1.563 -1.674 8.945 1.00 0.00 C
-ATOM 21 C22 2SJ A 1 2.345 -2.294 13.916 1.00 0.00 C
-ATOM 22 C21 2SJ A 1 2.538 -2.199 15.406 1.00 0.00 C
-ATOM 23 C20 2SJ A 1 3.697 -2.755 15.830 1.00 0.00 C
-ATOM 24 C19 2SJ A 1 4.250 -2.899 17.155 1.00 0.00 C
-ATOM 25 C17 2SJ A 1 3.730 -2.476 18.307 1.00 0.00 C
-ATOM 26 C16 2SJ A 1 2.487 -1.754 18.527 1.00 0.00 C
-ATOM 27 O5 2SJ A 1 2.211 -1.477 19.691 1.00 0.00 O
-ATOM 28 O6 2SJ A 1 4.414 -2.754 19.399 1.00 0.00 O
-ATOM 29 H 2SJ A 1 -0.157 -3.207 16.039 1.00 0.00 H
-ATOM 30 H1 2SJ A 1 -1.797 -3.809 16.102 1.00 0.00 H
-ATOM 31 H2 2SJ A 1 -0.867 -3.653 17.573 1.00 0.00 H
-ATOM 32 H3 2SJ A 1 -1.169 0.094 16.447 1.00 0.00 H
-ATOM 33 H4 2SJ A 1 0.059 -1.736 14.712 1.00 0.00 H
-ATOM 34 H5 2SJ A 1 0.689 -0.824 17.901 1.00 0.00 H
-ATOM 35 H6 2SJ A 1 -0.138 0.645 14.173 1.00 0.00 H
-ATOM 36 H7 2SJ A 1 0.973 1.004 15.516 1.00 0.00 H
-ATOM 37 H8 2SJ A 1 1.809 0.922 13.038 1.00 0.00 H
-ATOM 38 H9 2SJ A 1 2.781 0.340 14.411 1.00 0.00 H
-ATOM 39 H10 2SJ A 1 1.673 -0.483 11.215 1.00 0.00 H
-ATOM 40 H11 2SJ A 1 2.093 -6.042 15.377 1.00 0.00 H
-ATOM 41 H12 2SJ A 1 0.865 -5.413 14.305 1.00 0.00 H
-ATOM 42 H13 2SJ A 1 1.480 -4.422 15.606 1.00 0.00 H
-ATOM 43 H14 2SJ A 1 1.797 -6.680 10.759 1.00 0.00 H
-ATOM 44 H15 2SJ A 1 0.625 -5.384 10.743 1.00 0.00 H
-ATOM 45 H16 2SJ A 1 1.157 -6.062 12.263 1.00 0.00 H
-ATOM 46 H17 2SJ A 1 1.502 -2.044 7.943 1.00 0.00 H
-ATOM 47 H18 2SJ A 1 2.326 -0.926 9.003 1.00 0.00 H
-ATOM 48 H19 2SJ A 1 0.623 -1.247 9.225 1.00 0.00 H
-ATOM 49 H20 2SJ A 1 4.286 -3.142 15.076 1.00 0.00 H
-ATOM 50 H21 2SJ A 1 5.157 -3.388 17.218 1.00 0.00 H
-ATOM 51 H22 2SJ A 1 5.226 -3.218 19.338 1.00 0.00 H
-CONECT 1 2
-CONECT 2 1 3 4
-CONECT 3 2 29 30 31
-CONECT 3
-CONECT 4 2 5 32
-CONECT 5 4 6 8 33
-CONECT 5
-CONECT 6 5 7 22
-CONECT 7 6 26 34
-CONECT 8 5 9 35 36
-CONECT 8
-CONECT 9 8 10 37 38
-CONECT 9
-CONECT 10 9 11 21
-CONECT 11 10 12 39
-CONECT 12 11 13 19
-CONECT 13 12 14 17
-CONECT 14 13 15 21
-CONECT 15 14 16
-CONECT 16 15 40 41 42
-CONECT 16
-CONECT 17 13 18
-CONECT 18 17 43 44 45
-CONECT 18
-CONECT 19 12 20
-CONECT 20 19 46 47 48
-CONECT 20
-CONECT 21 10 14 22
-CONECT 22 6 21 23
-CONECT 23 22 24 49
-CONECT 24 23 25 50
-CONECT 25 24 26 28
-CONECT 26 7 25 27
-CONECT 27 26
-CONECT 28 25 51
-CONECT 29 3
-CONECT 30 3
-CONECT 31 3
-CONECT 32 4
-CONECT 33 5
-CONECT 34 7
-CONECT 35 8
-CONECT 36 8
-CONECT 37 9
-CONECT 38 9
-CONECT 39 11
-CONECT 40 16
-CONECT 41 16
-CONECT 42 16
-CONECT 43 18
-CONECT 44 18
-CONECT 45 18
-CONECT 46 20
-CONECT 47 20
-CONECT 48 20
-CONECT 49 23
-CONECT 50 24
-CONECT 51 28
-MASTER 0 0 0 0 0 0 0 0 51 0 51 0
-END
diff --git a/input_files/BRD4/pdb/ligand-1.pdb b/input_files/BRD4/pdb/ligand-1.pdb
new file mode 100644
index 0000000..e5e8fd2
--- /dev/null
+++ b/input_files/BRD4/pdb/ligand-1.pdb
@@ -0,0 +1,55 @@
+REMARK BRD4, Ligand 1
+ATOM 1 N L8A 1 2.796 -3.117 11.532 1.00 0.00 N
+ATOM 2 N1 L8A 1 2.501 -4.157 9.385 1.00 0.00 N
+ATOM 3 N2 L8A 1 3.166 -3.478 12.788 1.00 0.00 N
+ATOM 4 N3 L8A 1 3.191 -5.294 11.414 1.00 0.00 N
+ATOM 5 C L8A 1 2.440 -1.853 11.044 1.00 0.00 C
+ATOM 6 C1 L8A 1 2.116 -1.728 9.746 1.00 0.00 C
+ATOM 7 C2 L8A 1 2.822 -4.244 10.707 1.00 0.00 C
+ATOM 8 C3 L8A 1 2.173 -2.982 8.935 1.00 0.00 C
+ATOM 9 C4 L8A 1 1.814 -2.867 7.475 1.00 0.00 C
+ATOM 10 C5 L8A 1 3.384 -4.783 12.656 1.00 0.00 C
+ATOM 11 C6 L8A 1 2.400 -0.667 11.918 1.00 0.00 C
+ATOM 12 C7 L8A 1 3.053 0.505 11.534 1.00 0.00 C
+ATOM 13 C8 L8A 1 3.016 1.628 12.361 1.00 0.00 C
+ATOM 14 C9 L8A 1 2.326 1.579 13.573 1.00 0.00 C
+ATOM 15 C10 L8A 1 1.674 0.408 13.957 1.00 0.00 C
+ATOM 16 C11 L8A 1 1.710 -0.714 13.130 1.00 0.00 C
+ATOM 17 H L8A 1 1.844 -0.822 9.334 1.00 0.00 H
+ATOM 18 H1 L8A 1 1.894 -3.828 7.011 1.00 0.00 H
+ATOM 19 H2 L8A 1 2.483 -2.183 6.996 1.00 0.00 H
+ATOM 20 H3 L8A 1 0.810 -2.508 7.382 1.00 0.00 H
+ATOM 21 H4 L8A 1 3.682 -5.371 13.450 1.00 0.00 H
+ATOM 22 H5 L8A 1 3.564 0.541 10.638 1.00 0.00 H
+ATOM 23 H6 L8A 1 3.499 2.495 12.077 1.00 0.00 H
+ATOM 24 H7 L8A 1 2.298 2.409 14.185 1.00 0.00 H
+ATOM 25 H8 L8A 1 1.165 0.372 14.854 1.00 0.00 H
+ATOM 26 H9 L8A 1 1.226 -1.580 13.414 1.00 0.00 H
+TER 27 L8A 1
+CONECT 1 3 5 7
+CONECT 2 7 8
+CONECT 3 1 10
+CONECT 4 7 10
+CONECT 5 1 6 11
+CONECT 6 5 8 17
+CONECT 7 1 2 4
+CONECT 8 2 6 9
+CONECT 9 8 18 19 20
+CONECT 10 3 4 21
+CONECT 11 5 12 16
+CONECT 12 11 13 22
+CONECT 13 12 14 23
+CONECT 14 13 15 24
+CONECT 15 14 16 25
+CONECT 16 11 15 26
+CONECT 17 6
+CONECT 18 9
+CONECT 19 9
+CONECT 20 9
+CONECT 21 10
+CONECT 22 12
+CONECT 23 13
+CONECT 24 14
+CONECT 25 15
+CONECT 26 16
+END
diff --git a/input_files/BRD4/pdb/ligand-10.pdb b/input_files/BRD4/pdb/ligand-10.pdb
new file mode 100644
index 0000000..014a685
--- /dev/null
+++ b/input_files/BRD4/pdb/ligand-10.pdb
@@ -0,0 +1,93 @@
+REMARK BRD4, Ligand 10
+ATOM 1 C23 1XB 1 -0.456 -0.718 14.592 1.00 0.00 C
+ATOM 2 C28 1XB 1 -0.021 -2.347 16.298 1.00 0.00 C
+ATOM 3 C24 1XB 1 -1.627 -0.326 15.210 1.00 0.00 C
+ATOM 4 C27 1XB 1 -1.197 -1.962 16.915 1.00 0.00 C
+ATOM 5 C8 1XB 1 2.392 -2.466 11.617 1.00 0.00 C
+ATOM 6 C22 1XB 1 0.347 -1.709 15.131 1.00 0.00 C
+ATOM 7 C5 1XB 1 2.187 -1.050 13.597 1.00 0.00 C
+ATOM 8 C3 1XB 1 2.496 0.285 14.018 1.00 0.00 C
+ATOM 9 C25 1XB 1 -1.989 -0.961 16.380 1.00 0.00 C
+ATOM 10 C6 1XB 1 2.506 -1.241 12.262 1.00 0.00 C
+ATOM 11 C9 1XB 1 2.721 -3.603 12.308 1.00 0.00 C
+ATOM 12 C12 1XB 1 2.048 -2.882 10.307 1.00 0.00 C
+ATOM 13 C2 1XB 1 3.053 1.037 12.997 1.00 0.00 C
+ATOM 14 C21 1XB 1 1.580 -2.095 14.418 1.00 0.00 C
+ATOM 15 C17 1XB 1 3.902 -5.162 15.567 1.00 0.00 C
+ATOM 16 C14 1XB 1 3.144 -3.725 13.723 1.00 0.00 C
+ATOM 17 C4 1XB 1 2.297 0.811 15.384 1.00 0.00 C
+ATOM 18 C13 1XB 1 1.629 -2.083 9.142 1.00 0.00 C
+ATOM 19 C1 1XB 1 3.514 2.440 13.016 1.00 0.00 C
+ATOM 20 C16 1XB 1 3.522 -5.132 14.118 1.00 0.00 C
+ATOM 21 N11 1XB 1 2.154 -4.216 10.222 1.00 0.00 N
+ATOM 22 N20 1XB 1 1.963 -3.341 14.497 1.00 0.00 N
+ATOM 23 N18 1XB 1 3.740 -6.412 16.106 1.00 0.00 N
+ATOM 24 O19 1XB 1 4.318 -4.194 16.189 1.00 0.00 O
+ATOM 25 O10 1XB 1 2.567 -4.675 11.477 1.00 0.00 O
+ATOM 26 S7 1XB 1 3.183 0.150 11.530 1.00 0.00 S
+ATOM 27 Cl2 1XB 1 -3.457 -0.483 17.165 1.00 0.00 CL
+ATOM 28 H 1XB 1 -0.173 -0.263 13.710 1.00 0.00 H
+ATOM 29 H1 1XB 1 0.567 -3.093 16.700 1.00 0.00 H
+ATOM 30 H2 1XB 1 -2.215 0.421 14.808 1.00 0.00 H
+ATOM 31 H3 1XB 1 -1.489 -2.428 17.788 1.00 0.00 H
+ATOM 32 H4 1XB 1 4.011 -3.121 13.892 1.00 0.00 H
+ATOM 33 H5 1XB 1 2.610 1.834 15.422 1.00 0.00 H
+ATOM 34 H6 1XB 1 2.876 0.235 16.076 1.00 0.00 H
+ATOM 35 H7 1XB 1 1.261 0.745 15.644 1.00 0.00 H
+ATOM 36 H8 1XB 1 1.448 -2.732 8.311 1.00 0.00 H
+ATOM 37 H9 1XB 1 2.402 -1.388 8.890 1.00 0.00 H
+ATOM 38 H10 1XB 1 0.733 -1.549 9.379 1.00 0.00 H
+ATOM 39 H11 1XB 1 3.892 2.704 12.051 1.00 0.00 H
+ATOM 40 H12 1XB 1 4.289 2.551 13.745 1.00 0.00 H
+ATOM 41 H13 1XB 1 2.695 3.081 13.266 1.00 0.00 H
+ATOM 42 H14 1XB 1 4.351 -5.458 13.525 1.00 0.00 H
+ATOM 43 H15 1XB 1 2.688 -5.783 13.956 1.00 0.00 H
+ATOM 44 H16 1XB 1 3.400 -7.148 15.548 1.00 0.00 H
+ATOM 45 H17 1XB 1 3.964 -6.573 17.051 1.00 0.00 H
+TER 46 1XB 1
+CONECT 1 3 6 28
+CONECT 2 4 6 29
+CONECT 3 1 9 30
+CONECT 4 2 9 31
+CONECT 5 10 11 12
+CONECT 6 1 2 14
+CONECT 7 8 10 14
+CONECT 8 7 13 17
+CONECT 9 3 4 27
+CONECT 10 5 7 26
+CONECT 11 5 16 25
+CONECT 12 5 18 21
+CONECT 13 8 19 26
+CONECT 14 6 7 22
+CONECT 15 20 23 24
+CONECT 16 11 20 22 32
+CONECT 17 8 33 34 35
+CONECT 18 12 36 37 38
+CONECT 19 13 39 40 41
+CONECT 20 15 16 42 43
+CONECT 21 12 25
+CONECT 22 14 16
+CONECT 23 15 44 45
+CONECT 24 15
+CONECT 25 11 21
+CONECT 26 10 13
+CONECT 27 9
+CONECT 28 1
+CONECT 29 2
+CONECT 30 3
+CONECT 31 4
+CONECT 32 16
+CONECT 33 17
+CONECT 34 17
+CONECT 35 17
+CONECT 36 18
+CONECT 37 18
+CONECT 38 18
+CONECT 39 19
+CONECT 40 19
+CONECT 41 19
+CONECT 42 20
+CONECT 43 20
+CONECT 44 23
+CONECT 45 23
+END
diff --git a/input_files/BRD4/pdb/ligand-2.pdb b/input_files/BRD4/pdb/ligand-2.pdb
new file mode 100644
index 0000000..0eb24f4
--- /dev/null
+++ b/input_files/BRD4/pdb/ligand-2.pdb
@@ -0,0 +1,59 @@
+REMARK BRD4, Ligand 2
+ATOM 1 C4 25O 1 2.329 -0.445 12.793 1.00 0.00 C
+ATOM 2 C5 25O 1 2.759 0.841 12.609 1.00 0.00 C
+ATOM 3 C6 25O 1 2.627 1.763 13.614 1.00 0.00 C
+ATOM 4 C11 25O 1 2.813 -4.697 13.035 1.00 0.00 C
+ATOM 5 C7 25O 1 2.024 1.450 14.779 1.00 0.00 C
+ATOM 6 C8 25O 1 1.550 0.218 14.990 1.00 0.00 C
+ATOM 7 C9 25O 1 1.713 -0.757 14.003 1.00 0.00 C
+ATOM 8 C10 25O 1 2.366 -3.864 11.093 1.00 0.00 C
+ATOM 9 N1 25O 1 2.093 -3.614 9.813 1.00 0.00 N
+ATOM 10 N2 25O 1 2.572 -5.063 11.703 1.00 0.00 N
+ATOM 11 C3 25O 1 2.201 -1.447 11.751 1.00 0.00 C
+ATOM 12 N3 25O 1 3.101 -5.700 13.974 1.00 0.00 N
+ATOM 13 C1 25O 1 1.886 -2.296 9.487 1.00 0.00 C
+ATOM 14 C 25O 1 1.541 -1.897 8.040 1.00 0.00 C
+ATOM 15 N4 25O 1 2.761 -3.337 13.327 1.00 0.00 N
+ATOM 16 N 25O 1 2.462 -2.798 12.103 1.00 0.00 N
+ATOM 17 C2 25O 1 1.941 -1.245 10.413 1.00 0.00 C
+ATOM 18 H 25O 1 3.184 1.117 11.710 1.00 0.00 H
+ATOM 19 H1 25O 1 2.997 2.717 13.477 1.00 0.00 H
+ATOM 20 H2 25O 1 1.928 2.168 15.514 1.00 0.00 H
+ATOM 21 H3 25O 1 1.068 -0.011 15.874 1.00 0.00 H
+ATOM 22 H4 25O 1 1.374 -1.717 14.172 1.00 0.00 H
+ATOM 23 H5 25O 1 3.121 -6.644 13.695 1.00 0.00 H
+ATOM 24 H6 25O 1 3.283 -5.459 14.911 1.00 0.00 H
+ATOM 25 H7 25O 1 1.526 -2.771 7.423 1.00 0.00 H
+ATOM 26 H8 25O 1 2.278 -1.214 7.673 1.00 0.00 H
+ATOM 27 H9 25O 1 0.579 -1.429 8.019 1.00 0.00 H
+ATOM 28 H10 25O 1 1.780 -0.282 10.079 1.00 0.00 H
+TER 29 25O 1
+CONECT 1 2 7 11
+CONECT 2 1 3 18
+CONECT 3 2 5 19
+CONECT 4 10 12 15
+CONECT 5 3 6 20
+CONECT 6 5 7 21
+CONECT 7 1 6 22
+CONECT 8 9 10 16
+CONECT 9 8 13
+CONECT 10 4 8
+CONECT 11 1 16 17
+CONECT 12 4 23 24
+CONECT 13 9 14 17
+CONECT 14 13 25 26 27
+CONECT 15 4 16
+CONECT 16 8 11 15
+CONECT 17 11 13 28
+CONECT 18 2
+CONECT 19 3
+CONECT 20 5
+CONECT 21 6
+CONECT 22 7
+CONECT 23 12
+CONECT 24 12
+CONECT 25 14
+CONECT 26 14
+CONECT 27 14
+CONECT 28 17
+END
diff --git a/input_files/BRD4/pdb/ligand-3.pdb b/input_files/BRD4/pdb/ligand-3.pdb
new file mode 100644
index 0000000..bad9ec2
--- /dev/null
+++ b/input_files/BRD4/pdb/ligand-3.pdb
@@ -0,0 +1,105 @@
+REMARK BRD4, Ligand 3
+ATOM 1 O4 2SJ 1 -2.598 -1.662 17.418 1.00 0.00 O
+ATOM 2 C12 2SJ 1 -1.562 -1.841 16.782 1.00 0.00 C
+ATOM 3 C13 2SJ 1 -1.061 -3.223 16.612 1.00 0.00 C
+ATOM 4 N1 2SJ 1 -0.863 -0.823 16.262 1.00 0.00 N
+ATOM 5 C11 2SJ 1 0.321 -0.998 15.441 1.00 0.00 C
+ATOM 6 C14 2SJ 1 1.510 -1.529 16.201 1.00 0.00 C
+ATOM 7 C15 2SJ 1 1.504 -1.338 17.531 1.00 0.00 C
+ATOM 8 C10 2SJ 1 0.701 0.312 14.747 1.00 0.00 C
+ATOM 9 C9 2SJ 1 1.907 0.190 13.812 1.00 0.00 C
+ATOM 10 C8 2SJ 1 2.047 -1.176 13.163 1.00 0.00 C
+ATOM 11 C7 2SJ 1 1.889 -1.314 11.788 1.00 0.00 C
+ATOM 12 C5 2SJ 1 2.018 -2.553 11.174 1.00 0.00 C
+ATOM 13 C3 2SJ 1 2.297 -3.663 11.929 1.00 0.00 C
+ATOM 14 C1 2SJ 1 2.476 -3.535 13.287 1.00 0.00 C
+ATOM 15 O1 2SJ 1 2.749 -4.659 14.014 1.00 0.00 O
+ATOM 16 C2 2SJ 1 1.733 -5.166 14.880 1.00 0.00 C
+ATOM 17 O2 2SJ 1 2.486 -4.872 11.324 1.00 0.00 O
+ATOM 18 C4 2SJ 1 1.457 -5.803 11.269 1.00 0.00 C
+ATOM 19 O3 2SJ 1 1.878 -2.741 9.825 1.00 0.00 O
+ATOM 20 C6 2SJ 1 1.563 -1.674 8.945 1.00 0.00 C
+ATOM 21 C22 2SJ 1 2.345 -2.294 13.916 1.00 0.00 C
+ATOM 22 C21 2SJ 1 2.538 -2.199 15.406 1.00 0.00 C
+ATOM 23 C20 2SJ 1 3.697 -2.755 15.830 1.00 0.00 C
+ATOM 24 C19 2SJ 1 4.250 -2.899 17.155 1.00 0.00 C
+ATOM 25 C17 2SJ 1 3.730 -2.476 18.307 1.00 0.00 C
+ATOM 26 C16 2SJ 1 2.487 -1.754 18.527 1.00 0.00 C
+ATOM 27 O5 2SJ 1 2.211 -1.477 19.691 1.00 0.00 O
+ATOM 28 O6 2SJ 1 4.414 -2.754 19.399 1.00 0.00 O
+ATOM 29 H 2SJ 1 -0.157 -3.207 16.039 1.00 0.00 H
+ATOM 30 H1 2SJ 1 -1.797 -3.809 16.102 1.00 0.00 H
+ATOM 31 H2 2SJ 1 -0.867 -3.653 17.573 1.00 0.00 H
+ATOM 32 H3 2SJ 1 -1.169 0.094 16.447 1.00 0.00 H
+ATOM 33 H4 2SJ 1 0.059 -1.736 14.712 1.00 0.00 H
+ATOM 34 H5 2SJ 1 0.689 -0.824 17.901 1.00 0.00 H
+ATOM 35 H6 2SJ 1 -0.138 0.645 14.173 1.00 0.00 H
+ATOM 36 H7 2SJ 1 0.973 1.004 15.516 1.00 0.00 H
+ATOM 37 H8 2SJ 1 1.809 0.922 13.038 1.00 0.00 H
+ATOM 38 H9 2SJ 1 2.781 0.340 14.411 1.00 0.00 H
+ATOM 39 H10 2SJ 1 1.673 -0.483 11.215 1.00 0.00 H
+ATOM 40 H11 2SJ 1 2.093 -6.042 15.377 1.00 0.00 H
+ATOM 41 H12 2SJ 1 0.865 -5.413 14.305 1.00 0.00 H
+ATOM 42 H13 2SJ 1 1.480 -4.422 15.606 1.00 0.00 H
+ATOM 43 H14 2SJ 1 1.797 -6.680 10.759 1.00 0.00 H
+ATOM 44 H15 2SJ 1 0.625 -5.384 10.743 1.00 0.00 H
+ATOM 45 H16 2SJ 1 1.157 -6.062 12.263 1.00 0.00 H
+ATOM 46 H17 2SJ 1 1.502 -2.044 7.943 1.00 0.00 H
+ATOM 47 H18 2SJ 1 2.326 -0.926 9.003 1.00 0.00 H
+ATOM 48 H19 2SJ 1 0.623 -1.247 9.225 1.00 0.00 H
+ATOM 49 H20 2SJ 1 4.286 -3.142 15.076 1.00 0.00 H
+ATOM 50 H21 2SJ 1 5.157 -3.388 17.218 1.00 0.00 H
+ATOM 51 H22 2SJ 1 5.226 -3.218 19.338 1.00 0.00 H
+TER 52 2SJ 1
+CONECT 1 2
+CONECT 2 1 3 4
+CONECT 3 2 29 30 31
+CONECT 4 2 5 32
+CONECT 5 4 6 8 33
+CONECT 6 5 7 22
+CONECT 7 6 26 34
+CONECT 8 5 9 35 36
+CONECT 9 8 10 37 38
+CONECT 10 9 11 21
+CONECT 11 10 12 39
+CONECT 12 11 13 19
+CONECT 13 12 14 17
+CONECT 14 13 15 21
+CONECT 15 14 16
+CONECT 16 15 40 41 42
+CONECT 17 13 18
+CONECT 18 17 43 44 45
+CONECT 19 12 20
+CONECT 20 19 46 47 48
+CONECT 21 10 14 22
+CONECT 22 6 21 23
+CONECT 23 22 24 49
+CONECT 24 23 25 50
+CONECT 25 24 26 28
+CONECT 26 7 25 27
+CONECT 27 26
+CONECT 28 25 51
+CONECT 29 3
+CONECT 30 3
+CONECT 31 3
+CONECT 32 4
+CONECT 33 5
+CONECT 34 7
+CONECT 35 8
+CONECT 36 8
+CONECT 37 9
+CONECT 38 9
+CONECT 39 11
+CONECT 40 16
+CONECT 41 16
+CONECT 42 16
+CONECT 43 18
+CONECT 44 18
+CONECT 45 18
+CONECT 46 20
+CONECT 47 20
+CONECT 48 20
+CONECT 49 23
+CONECT 50 24
+CONECT 51 28
+END
diff --git a/input_files/BRD4/pdb/ligand-4.pdb b/input_files/BRD4/pdb/ligand-4.pdb
new file mode 100644
index 0000000..ce0cdb7
--- /dev/null
+++ b/input_files/BRD4/pdb/ligand-4.pdb
@@ -0,0 +1,47 @@
+REMARK BRD4, Ligand 4
+ATOM 1 OAM 15F 1 2.057 -4.825 10.043 1.00 0.00 O
+ATOM 2 CAH 15F 1 2.240 -3.754 10.687 1.00 0.00 C
+ATOM 3 NAG 15F 1 2.728 -3.768 12.036 1.00 0.00 N
+ATOM 4 CAD 15F 1 2.589 -2.644 12.881 1.00 0.00 C
+ATOM 5 CAC 15F 1 2.607 -2.785 14.284 1.00 0.00 C
+ATOM 6 CAB 15F 1 2.446 -1.699 15.105 1.00 0.00 C
+ATOM 7 CAA 15F 1 2.274 -0.438 14.566 1.00 0.00 C
+ATOM 8 Br 15F 1 2.131 1.099 15.735 1.00 0.00 BR
+ATOM 9 CAF 15F 1 2.315 -0.274 13.179 1.00 0.00 C
+ATOM 10 CAE 15F 1 2.426 -1.378 12.319 1.00 0.00 C
+ATOM 11 CAJ 15F 1 2.478 -1.266 10.892 1.00 0.00 C
+ATOM 12 NAI 15F 1 2.020 -2.526 10.155 1.00 0.00 N
+ATOM 13 CAL 15F 1 1.640 -2.358 8.746 1.00 0.00 C
+ATOM 14 H 15F 1 3.169 -4.578 12.380 1.00 0.00 H
+ATOM 15 H1 15F 1 2.743 -3.720 14.699 1.00 0.00 H
+ATOM 16 H2 15F 1 2.453 -1.824 16.129 1.00 0.00 H
+ATOM 17 H3 15F 1 2.263 0.676 12.779 1.00 0.00 H
+ATOM 18 H4 15F 1 1.848 -0.454 10.594 1.00 0.00 H
+ATOM 19 H5 15F 1 3.503 -1.108 10.630 1.00 0.00 H
+ATOM 20 H6 15F 1 1.340 -3.303 8.342 1.00 0.00 H
+ATOM 21 H7 15F 1 2.476 -1.983 8.193 1.00 0.00 H
+ATOM 22 H8 15F 1 0.827 -1.666 8.676 1.00 0.00 H
+TER 23 15F 1
+CONECT 1 2
+CONECT 2 1 3 12
+CONECT 3 2 4 14
+CONECT 4 3 5 10
+CONECT 5 4 6 15
+CONECT 6 5 7 16
+CONECT 7 6 8 9
+CONECT 8 7
+CONECT 9 7 10 17
+CONECT 10 4 9 11
+CONECT 11 10 12 18 19
+CONECT 12 2 11 13
+CONECT 13 12 20 21 22
+CONECT 14 3
+CONECT 15 5
+CONECT 16 6
+CONECT 17 9
+CONECT 18 11
+CONECT 19 11
+CONECT 20 13
+CONECT 21 13
+CONECT 22 13
+END
diff --git a/input_files/BRD4/pdb/ligand-5.pdb b/input_files/BRD4/pdb/ligand-5.pdb
new file mode 100644
index 0000000..fb7b2da
--- /dev/null
+++ b/input_files/BRD4/pdb/ligand-5.pdb
@@ -0,0 +1,77 @@
+REMARK BRD4, Ligand 5
+ATOM 1 CAS 08H 1 2.129 -0.987 13.159 1.00 0.00 C
+ATOM 2 CAJ 08H 1 2.379 0.288 13.691 1.00 0.00 C
+ATOM 3 CAP 08H 1 2.987 1.231 12.872 1.00 0.00 C
+ATOM 4 ClAB 08H 1 3.318 2.830 13.483 1.00 0.00 CL
+ATOM 5 CAH 08H 1 3.326 0.988 11.535 1.00 0.00 C
+ATOM 6 CAI 08H 1 3.065 -0.291 11.012 1.00 0.00 C
+ATOM 7 CAU 08H 1 2.460 -1.245 11.820 1.00 0.00 C
+ATOM 8 NAV 08H 1 2.261 -2.464 11.189 1.00 0.00 N
+ATOM 9 CAR 08H 1 1.861 -2.775 9.927 1.00 0.00 C
+ATOM 10 CAA 08H 1 1.431 -1.817 8.800 1.00 0.00 C
+ATOM 11 NAM 08H 1 1.834 -4.102 9.785 1.00 0.00 N
+ATOM 12 NAN 08H 1 2.233 -4.644 10.878 1.00 0.00 N
+ATOM 13 CAT 08H 1 2.494 -3.652 11.760 1.00 0.00 C
+ATOM 14 CAK 08H 1 2.890 -3.819 13.194 1.00 0.00 C
+ATOM 15 NAL 08H 1 1.747 -3.249 13.957 1.00 0.00 N
+ATOM 16 CAO 08H 1 1.506 -1.922 14.044 1.00 0.00 C
+ATOM 17 CAQ 08H 1 0.349 -1.556 14.826 1.00 0.00 C
+ATOM 18 CAF 08H 1 -0.393 -0.417 14.525 1.00 0.00 C
+ATOM 19 CAD 08H 1 -1.557 -0.093 15.224 1.00 0.00 C
+ATOM 20 CAC 08H 1 -2.000 -0.877 16.286 1.00 0.00 C
+ATOM 21 CAE 08H 1 -1.258 -1.999 16.598 1.00 0.00 C
+ATOM 22 CAG 08H 1 -0.105 -2.325 15.890 1.00 0.00 C
+ATOM 23 H 08H 1 2.119 0.518 14.663 1.00 0.00 H
+ATOM 24 H1 08H 1 3.754 1.724 10.952 1.00 0.00 H
+ATOM 25 H2 08H 1 3.320 -0.518 10.038 1.00 0.00 H
+ATOM 26 H3 08H 1 1.176 -2.383 7.929 1.00 0.00 H
+ATOM 27 H4 08H 1 2.237 -1.152 8.570 1.00 0.00 H
+ATOM 28 H5 08H 1 0.581 -1.250 9.119 1.00 0.00 H
+ATOM 29 H6 08H 1 3.792 -3.282 13.404 1.00 0.00 H
+ATOM 30 H7 08H 1 3.085 -4.840 13.449 1.00 0.00 H
+ATOM 31 H8 08H 1 1.858 -3.577 14.916 1.00 0.00 H
+ATOM 32 H9 08H 1 2.320 -1.598 14.658 1.00 0.00 H
+ATOM 33 H10 08H 1 -0.074 0.204 13.765 1.00 0.00 H
+ATOM 34 H11 08H 1 -2.098 0.742 14.949 1.00 0.00 H
+ATOM 35 H12 08H 1 -2.849 -0.630 16.818 1.00 0.00 H
+ATOM 36 H13 08H 1 -1.565 -2.608 17.372 1.00 0.00 H
+ATOM 37 H14 08H 1 0.429 -3.164 16.164 1.00 0.00 H
+TER 38 08H 1
+CONECT 1 2 7 16
+CONECT 2 1 3 23
+CONECT 3 2 4 5
+CONECT 4 3
+CONECT 5 3 6 24
+CONECT 6 5 7 25
+CONECT 7 1 6 8
+CONECT 8 7 9 13
+CONECT 9 8 10 11
+CONECT 10 9 26 27 28
+CONECT 11 9 12
+CONECT 12 11 13
+CONECT 13 8 12 14
+CONECT 14 13 15 29 30
+CONECT 15 14 16 31
+CONECT 16 1 15 17 32
+CONECT 17 16 18 22
+CONECT 18 17 19 33
+CONECT 19 18 20 34
+CONECT 20 19 21 35
+CONECT 21 20 22 36
+CONECT 22 17 21 37
+CONECT 23 2
+CONECT 24 5
+CONECT 25 6
+CONECT 26 10
+CONECT 27 10
+CONECT 28 10
+CONECT 29 14
+CONECT 30 14
+CONECT 31 15
+CONECT 32 16
+CONECT 33 18
+CONECT 34 19
+CONECT 35 20
+CONECT 36 21
+CONECT 37 22
+END
diff --git a/input_files/BRD4/pdb/ligand-6.pdb b/input_files/BRD4/pdb/ligand-6.pdb
new file mode 100644
index 0000000..7285d47
--- /dev/null
+++ b/input_files/BRD4/pdb/ligand-6.pdb
@@ -0,0 +1,101 @@
+REMARK BRD4, Ligand 6
+ATOM 1 O1 1K0 1 2.544 1.079 12.373 1.00 0.00 O
+ATOM 2 C1 1K0 1 2.696 1.585 13.716 1.00 0.00 C
+ATOM 3 C2 1K0 1 2.544 -0.315 12.244 1.00 0.00 C
+ATOM 4 C3 1K0 1 2.327 -0.865 10.997 1.00 0.00 C
+ATOM 5 C4 1K0 1 2.271 -2.250 10.873 1.00 0.00 C
+ATOM 6 N1 1K0 1 2.564 -5.261 13.062 1.00 0.00 N
+ATOM 7 C5 1K0 1 1.567 -1.988 8.496 1.00 0.00 C
+ATOM 8 O2 1K0 1 2.040 -2.823 9.639 1.00 0.00 O
+ATOM 9 C6 1K0 1 2.456 -3.089 11.974 1.00 0.00 C
+ATOM 10 O3 1K0 1 4.234 -7.914 18.643 1.00 0.00 O
+ATOM 11 N2 1K0 1 2.867 -3.292 14.423 1.00 0.00 N
+ATOM 12 C7 1K0 1 2.384 -4.548 11.821 1.00 0.00 C
+ATOM 13 C8 1K0 1 2.777 -4.620 14.277 1.00 0.00 C
+ATOM 14 O4 1K0 1 6.153 -9.475 20.208 1.00 0.00 O
+ATOM 15 O5 1K0 1 2.203 -5.212 10.790 1.00 0.00 O
+ATOM 16 C9 1K0 1 3.008 -5.491 15.500 1.00 0.00 C
+ATOM 17 C18 1K0 1 3.276 -6.841 15.303 1.00 0.00 C
+ATOM 18 C16 1K0 1 3.634 -7.661 16.380 1.00 0.00 C
+ATOM 19 C17 1K0 1 3.932 -9.121 16.118 1.00 0.00 C
+ATOM 20 C13 1K0 1 3.741 -7.107 17.625 1.00 0.00 C
+ATOM 21 C14 1K0 1 5.658 -7.710 18.782 1.00 0.00 C
+ATOM 22 C15 1K0 1 6.250 -9.143 18.843 1.00 0.00 C
+ATOM 23 C11 1K0 1 3.482 -5.741 17.884 1.00 0.00 C
+ATOM 24 C12 1K0 1 3.682 -5.161 19.265 1.00 0.00 C
+ATOM 25 C10 1K0 1 3.089 -4.916 16.802 1.00 0.00 C
+ATOM 26 C19 1K0 1 2.703 -2.530 13.241 1.00 0.00 C
+ATOM 27 C20 1K0 1 2.764 -1.126 13.396 1.00 0.00 C
+ATOM 28 H 1K0 1 2.682 2.655 13.698 1.00 0.00 H
+ATOM 29 H1 1K0 1 3.627 1.247 14.121 1.00 0.00 H
+ATOM 30 H2 1K0 1 1.892 1.228 14.325 1.00 0.00 H
+ATOM 31 H3 1K0 1 2.208 -0.259 10.170 1.00 0.00 H
+ATOM 32 H4 1K0 1 2.535 -6.245 13.048 1.00 0.00 H
+ATOM 33 H5 1K0 1 1.446 -2.605 7.630 1.00 0.00 H
+ATOM 34 H6 1K0 1 2.287 -1.223 8.291 1.00 0.00 H
+ATOM 35 H7 1K0 1 0.630 -1.537 8.747 1.00 0.00 H
+ATOM 36 H8 1K0 1 6.504 -10.368 20.349 1.00 0.00 H
+ATOM 37 H9 1K0 1 3.210 -7.242 14.354 1.00 0.00 H
+ATOM 38 H10 1K0 1 3.784 -9.335 15.080 1.00 0.00 H
+ATOM 39 H11 1K0 1 3.276 -9.730 16.705 1.00 0.00 H
+ATOM 40 H12 1K0 1 4.947 -9.331 16.384 1.00 0.00 H
+ATOM 41 H13 1K0 1 5.877 -7.171 19.680 1.00 0.00 H
+ATOM 42 H14 1K0 1 6.067 -7.134 17.979 1.00 0.00 H
+ATOM 43 H15 1K0 1 7.269 -9.151 18.518 1.00 0.00 H
+ATOM 44 H16 1K0 1 5.739 -9.835 18.206 1.00 0.00 H
+ATOM 45 H17 1K0 1 3.434 -4.120 19.254 1.00 0.00 H
+ATOM 46 H18 1K0 1 4.704 -5.281 19.558 1.00 0.00 H
+ATOM 47 H19 1K0 1 3.050 -5.671 19.961 1.00 0.00 H
+ATOM 48 H20 1K0 1 2.866 -3.920 16.953 1.00 0.00 H
+ATOM 49 H21 1K0 1 2.962 -0.701 14.315 1.00 0.00 H
+TER 50 1K0 1
+CONECT 1 2 3
+CONECT 2 1 28 29 30
+CONECT 3 1 4 27
+CONECT 4 3 5 31
+CONECT 5 4 8 9
+CONECT 6 12 13 32
+CONECT 7 8 33 34 35
+CONECT 8 5 7
+CONECT 9 5 12 26
+CONECT 10 20 21
+CONECT 11 13 26
+CONECT 12 6 9 15
+CONECT 13 6 11 16
+CONECT 14 22 36
+CONECT 15 12
+CONECT 16 13 17 25
+CONECT 17 16 18 37
+CONECT 18 17 19 20
+CONECT 19 18 38 39 40
+CONECT 20 10 18 23
+CONECT 21 10 22 41 42
+CONECT 22 14 21 43 44
+CONECT 23 20 24 25
+CONECT 24 23 45 46 47
+CONECT 25 16 23 48
+CONECT 26 9 11 27
+CONECT 27 3 26 49
+CONECT 28 2
+CONECT 29 2
+CONECT 30 2
+CONECT 31 4
+CONECT 32 6
+CONECT 33 7
+CONECT 34 7
+CONECT 35 7
+CONECT 36 14
+CONECT 37 17
+CONECT 38 19
+CONECT 39 19
+CONECT 40 19
+CONECT 41 21
+CONECT 42 21
+CONECT 43 22
+CONECT 44 22
+CONECT 45 24
+CONECT 46 24
+CONECT 47 24
+CONECT 48 25
+CONECT 49 27
+END
diff --git a/input_files/BRD4/pdb/ligand-7.pdb b/input_files/BRD4/pdb/ligand-7.pdb
new file mode 100644
index 0000000..a955fc4
--- /dev/null
+++ b/input_files/BRD4/pdb/ligand-7.pdb
@@ -0,0 +1,77 @@
+REMARK BRD4, Ligand 7
+ATOM 1 ClA 08K 1 3.259 2.901 13.429 1.00 0.00 CL
+ATOM 2 CAP 08K 1 2.936 1.289 12.812 1.00 0.00 C
+ATOM 3 CAJ 08K 1 2.343 0.362 13.633 1.00 0.00 C
+ATOM 4 CAS 08K 1 2.069 -0.916 13.116 1.00 0.00 C
+ATOM 5 CAO 08K 1 1.404 -1.910 14.017 1.00 0.00 C
+ATOM 6 CAQ 08K 1 0.239 -1.451 14.853 1.00 0.00 C
+ATOM 7 CAG 08K 1 -0.513 -0.311 14.526 1.00 0.00 C
+ATOM 8 CAE 08K 1 -1.641 0.042 15.272 1.00 0.00 C
+ATOM 9 CAC 08K 1 -2.037 -0.751 16.342 1.00 0.00 C
+ATOM 10 CAD 08K 1 -1.310 -1.910 16.637 1.00 0.00 C
+ATOM 11 CAF 08K 1 -0.185 -2.249 15.916 1.00 0.00 C
+ATOM 12 NAL 08K 1 1.701 -3.170 13.968 1.00 0.00 N
+ATOM 13 NAK 08K 1 2.747 -3.767 13.143 1.00 0.00 N
+ATOM 14 C23 08K 1 3.482 -4.911 13.630 1.00 0.00 C
+ATOM 15 CAT 08K 1 2.497 -3.621 11.817 1.00 0.00 C
+ATOM 16 NAV 08K 1 2.195 -2.493 11.213 1.00 0.00 N
+ATOM 17 CAR 08K 1 1.817 -2.770 9.950 1.00 0.00 C
+ATOM 18 CAA 08K 1 1.434 -1.840 8.853 1.00 0.00 C
+ATOM 19 NAM 08K 1 1.819 -4.088 9.801 1.00 0.00 N
+ATOM 20 NAN 08K 1 2.265 -4.666 11.003 1.00 0.00 N
+ATOM 21 CAU 08K 1 2.403 -1.248 11.787 1.00 0.00 C
+ATOM 22 CAI 08K 1 3.060 -0.256 11.034 1.00 0.00 C
+ATOM 23 CAH 08K 1 3.305 1.011 11.514 1.00 0.00 C
+ATOM 24 H 08K 1 2.104 0.598 14.609 1.00 0.00 H
+ATOM 25 H1 08K 1 -0.229 0.274 13.724 1.00 0.00 H
+ATOM 26 H2 08K 1 -2.178 0.889 15.029 1.00 0.00 H
+ATOM 27 H3 08K 1 -2.857 -0.489 16.912 1.00 0.00 H
+ATOM 28 H4 08K 1 -1.622 -2.521 17.408 1.00 0.00 H
+ATOM 29 H5 08K 1 0.347 -3.098 16.164 1.00 0.00 H
+ATOM 30 H6 08K 1 4.202 -5.210 12.898 1.00 0.00 H
+ATOM 31 H7 08K 1 2.804 -5.718 13.815 1.00 0.00 H
+ATOM 32 H8 08K 1 3.984 -4.652 14.539 1.00 0.00 H
+ATOM 33 H9 08K 1 1.189 -2.403 7.977 1.00 0.00 H
+ATOM 34 H10 08K 1 2.253 -1.185 8.639 1.00 0.00 H
+ATOM 35 H11 08K 1 0.585 -1.263 9.155 1.00 0.00 H
+ATOM 36 H12 08K 1 3.372 -0.489 10.078 1.00 0.00 H
+ATOM 37 H13 08K 1 3.750 1.729 10.921 1.00 0.00 H
+TER 38 08K 1
+CONECT 1 2
+CONECT 2 1 3 23
+CONECT 3 2 4 24
+CONECT 4 3 5 21
+CONECT 5 4 6 12
+CONECT 6 5 7 11
+CONECT 7 6 8 25
+CONECT 8 7 9 26
+CONECT 9 8 10 27
+CONECT 10 9 11 28
+CONECT 11 6 10 29
+CONECT 12 5 13
+CONECT 13 12 14 15
+CONECT 14 13 30 31 32
+CONECT 15 13 16 20
+CONECT 16 15 17 21
+CONECT 17 16 18 19
+CONECT 18 17 33 34 35
+CONECT 19 17 20
+CONECT 20 15 19
+CONECT 21 4 16 22
+CONECT 22 21 23 36
+CONECT 23 2 22 37
+CONECT 24 3
+CONECT 25 7
+CONECT 26 8
+CONECT 27 9
+CONECT 28 10
+CONECT 29 11
+CONECT 30 14
+CONECT 31 14
+CONECT 32 14
+CONECT 33 18
+CONECT 34 18
+CONECT 35 18
+CONECT 36 22
+CONECT 37 23
+END
diff --git a/input_files/BRD4/pdb/ligand-8.pdb b/input_files/BRD4/pdb/ligand-8.pdb
new file mode 100644
index 0000000..5c238ad
--- /dev/null
+++ b/input_files/BRD4/pdb/ligand-8.pdb
@@ -0,0 +1,87 @@
+REMARK BRD4, Ligand 8
+ATOM 1 O1 1K0 1 3.359 6.015 13.069 1.00 0.00 O
+ATOM 2 C1 1K0 1 3.480 6.206 11.676 1.00 0.00 C
+ATOM 3 C2 1K0 1 3.232 4.764 13.620 1.00 0.00 C
+ATOM 4 C3 1K0 1 3.249 4.620 15.017 1.00 0.00 C
+ATOM 5 C4 1K0 1 3.146 3.413 15.618 1.00 0.00 C
+ATOM 6 N1 1K0 1 2.860 -0.191 14.576 1.00 0.00 N
+ATOM 7 C5 1K0 1 3.164 4.460 17.815 1.00 0.00 C
+ATOM 8 O2 1K0 1 3.113 3.265 17.000 1.00 0.00 O
+ATOM 9 C6 1K0 1 3.039 2.228 14.872 1.00 0.00 C
+ATOM 10 O3 1K0 1 2.270 -4.719 10.256 1.00 0.00 O
+ATOM 11 N2 1K0 1 2.964 1.243 12.662 1.00 0.00 N
+ATOM 12 C7 1K0 1 2.942 0.919 15.451 1.00 0.00 C
+ATOM 13 C8 1K0 1 2.881 0.015 13.231 1.00 0.00 C
+ATOM 14 O5 1K0 1 2.958 0.674 16.675 1.00 0.00 O
+ATOM 15 C9 1K0 1 2.795 -1.163 12.352 1.00 0.00 C
+ATOM 16 C18 1K0 1 2.200 -1.160 11.073 1.00 0.00 C
+ATOM 17 C16 1K0 1 2.037 -2.347 10.372 1.00 0.00 C
+ATOM 18 C17 1K0 1 1.324 -2.254 9.061 1.00 0.00 C
+ATOM 19 C13 1K0 1 2.509 -3.574 10.912 1.00 0.00 C
+ATOM 20 C11 1K0 1 3.150 -3.588 12.143 1.00 0.00 C
+ATOM 21 C12 1K0 1 3.662 -4.888 12.686 1.00 0.00 C
+ATOM 22 C10 1K0 1 3.288 -2.417 12.854 1.00 0.00 C
+ATOM 23 C19 1K0 1 3.031 2.405 13.457 1.00 0.00 C
+ATOM 24 C20 1K0 1 3.118 3.635 12.826 1.00 0.00 C
+ATOM 25 H 1K0 1 3.567 7.252 11.466 1.00 0.00 H
+ATOM 26 H1 1K0 1 2.613 5.814 11.186 1.00 0.00 H
+ATOM 27 H2 1K0 1 4.352 5.697 11.321 1.00 0.00 H
+ATOM 28 H3 1K0 1 3.343 5.463 15.604 1.00 0.00 H
+ATOM 29 H4 1K0 1 2.788 -1.104 14.937 1.00 0.00 H
+ATOM 30 H5 1K0 1 3.130 4.188 18.849 1.00 0.00 H
+ATOM 31 H6 1K0 1 2.327 5.086 17.583 1.00 0.00 H
+ATOM 32 H7 1K0 1 4.072 4.990 17.615 1.00 0.00 H
+ATOM 33 H8 1K0 1 1.837 -4.701 9.425 1.00 0.00 H
+ATOM 34 H9 1K0 1 1.884 -0.270 10.656 1.00 0.00 H
+ATOM 35 H10 1K0 1 1.261 -3.227 8.619 1.00 0.00 H
+ATOM 36 H11 1K0 1 1.863 -1.600 8.408 1.00 0.00 H
+ATOM 37 H12 1K0 1 0.338 -1.869 9.218 1.00 0.00 H
+ATOM 38 H13 1K0 1 3.458 -5.672 11.987 1.00 0.00 H
+ATOM 39 H14 1K0 1 3.176 -5.103 13.614 1.00 0.00 H
+ATOM 40 H15 1K0 1 4.718 -4.817 12.844 1.00 0.00 H
+ATOM 41 H16 1K0 1 3.758 -2.440 13.772 1.00 0.00 H
+ATOM 42 H17 1K0 1 3.098 3.708 11.797 1.00 0.00 H
+TER 43 1K0 1
+CONECT 1 2 3
+CONECT 2 1 25 26 27
+CONECT 3 1 4 24
+CONECT 4 3 5 28
+CONECT 5 4 8 9
+CONECT 6 12 13 29
+CONECT 7 8 30 31 32
+CONECT 8 5 7
+CONECT 9 5 12 23
+CONECT 10 19 33
+CONECT 11 13 23
+CONECT 12 6 9 14
+CONECT 13 6 11 15
+CONECT 14 12
+CONECT 15 13 16 22
+CONECT 16 15 17 34
+CONECT 17 16 18 19
+CONECT 18 17 35 36 37
+CONECT 19 10 17 20
+CONECT 20 19 21 22
+CONECT 21 20 38 39 40
+CONECT 22 15 20 41
+CONECT 23 9 11 24
+CONECT 24 3 23 42
+CONECT 25 2
+CONECT 26 2
+CONECT 27 2
+CONECT 28 4
+CONECT 29 6
+CONECT 30 7
+CONECT 31 7
+CONECT 32 7
+CONECT 33 10
+CONECT 34 16
+CONECT 35 18
+CONECT 36 18
+CONECT 37 18
+CONECT 38 21
+CONECT 39 21
+CONECT 40 21
+CONECT 41 22
+CONECT 42 24
+END
diff --git a/input_files/BRD4/pdb/ligand-9.pdb b/input_files/BRD4/pdb/ligand-9.pdb
new file mode 100644
index 0000000..db14fbf
--- /dev/null
+++ b/input_files/BRD4/pdb/ligand-9.pdb
@@ -0,0 +1,115 @@
+REMARK BRD4, Ligand 9
+ATOM 1 CAA JQ1 1 1.670 -1.822 8.966 1.00 0.00 C
+ATOM 2 CAB JQ1 1 3.563 2.590 12.694 1.00 0.00 C
+ATOM 3 CAC JQ1 1 2.186 1.068 15.057 1.00 0.00 C
+ATOM 4 CAD JQ1 1 2.475 -3.513 18.063 1.00 0.00 C
+ATOM 5 CAE JQ1 1 4.838 -4.498 18.233 1.00 0.00 C
+ATOM 6 CAF JQ1 1 4.478 -2.136 17.532 1.00 0.00 C
+ATOM 7 OAG JQ1 1 2.921 -5.969 16.284 1.00 0.00 O
+ATOM 8 ClAH JQ1 1 -3.598 -0.026 17.161 1.00 0.00 CL
+ATOM 9 CAI JQ1 1 -1.665 0.221 15.297 1.00 0.00 C
+ATOM 10 CAJ JQ1 1 -1.500 -1.731 16.662 1.00 0.00 C
+ATOM 11 CAK JQ1 1 -0.521 -0.175 14.597 1.00 0.00 C
+ATOM 12 CAL JQ1 1 -0.372 -2.136 15.957 1.00 0.00 C
+ATOM 13 CAM JQ1 1 3.109 -5.061 14.056 1.00 0.00 C
+ATOM 14 NAN JQ1 1 1.585 -3.093 14.227 1.00 0.00 N
+ATOM 15 NAO JQ1 1 2.024 -4.093 10.046 1.00 0.00 N
+ATOM 16 NAP JQ1 1 2.311 -4.593 11.192 1.00 0.00 N
+ATOM 17 OAQ JQ1 1 3.740 -3.882 16.070 1.00 0.00 O
+ATOM 18 SAR JQ1 1 3.199 0.130 11.248 1.00 0.00 S
+ATOM 19 CAS JQ1 1 3.244 -5.012 15.582 1.00 0.00 C
+ATOM 20 CAT JQ1 1 1.326 -1.775 14.207 1.00 0.00 C
+ATOM 21 CAU JQ1 1 -2.171 -0.563 16.307 1.00 0.00 C
+ATOM 22 CAV JQ1 1 2.001 -2.753 10.134 1.00 0.00 C
+ATOM 23 CAW JQ1 1 0.143 -1.353 14.910 1.00 0.00 C
+ATOM 24 CAX JQ1 1 3.037 1.135 12.642 1.00 0.00 C
+ATOM 25 CAY JQ1 1 2.421 0.438 13.674 1.00 0.00 C
+ATOM 26 CAZ JQ1 1 2.484 -3.566 12.046 1.00 0.00 C
+ATOM 27 CBA JQ1 1 2.019 -0.883 13.336 1.00 0.00 C
+ATOM 28 CBB JQ1 1 2.383 -1.195 12.012 1.00 0.00 C
+ATOM 29 CBC JQ1 1 2.792 -3.657 13.555 1.00 0.00 C
+ATOM 30 NBD JQ1 1 2.260 -2.413 11.415 1.00 0.00 N
+ATOM 31 CBE JQ1 1 3.873 -3.544 17.500 1.00 0.00 C
+ATOM 32 H JQ1 1 1.517 -2.402 8.080 1.00 0.00 H
+ATOM 33 H1 JQ1 1 2.481 -1.141 8.811 1.00 0.00 H
+ATOM 34 H2 JQ1 1 0.780 -1.271 9.190 1.00 0.00 H
+ATOM 35 H3 JQ1 1 3.987 2.850 11.746 1.00 0.00 H
+ATOM 36 H4 JQ1 1 4.312 2.672 13.454 1.00 0.00 H
+ATOM 37 H5 JQ1 1 2.754 3.254 12.917 1.00 0.00 H
+ATOM 38 H6 JQ1 1 2.575 2.065 15.066 1.00 0.00 H
+ATOM 39 H7 JQ1 1 2.683 0.485 15.804 1.00 0.00 H
+ATOM 40 H8 JQ1 1 1.136 1.093 15.264 1.00 0.00 H
+ATOM 41 H9 JQ1 1 1.878 -2.829 17.497 1.00 0.00 H
+ATOM 42 H10 JQ1 1 2.509 -3.196 19.084 1.00 0.00 H
+ATOM 43 H11 JQ1 1 2.046 -4.492 18.007 1.00 0.00 H
+ATOM 44 H12 JQ1 1 5.801 -4.456 17.769 1.00 0.00 H
+ATOM 45 H13 JQ1 1 4.460 -5.498 18.180 1.00 0.00 H
+ATOM 46 H14 JQ1 1 4.922 -4.202 19.258 1.00 0.00 H
+ATOM 47 H15 JQ1 1 3.824 -1.455 17.028 1.00 0.00 H
+ATOM 48 H16 JQ1 1 5.429 -2.145 17.042 1.00 0.00 H
+ATOM 49 H17 JQ1 1 4.603 -1.824 18.548 1.00 0.00 H
+ATOM 50 H18 JQ1 1 -2.133 1.108 15.054 1.00 0.00 H
+ATOM 51 H19 JQ1 1 -1.842 -2.299 17.453 1.00 0.00 H
+ATOM 52 H20 JQ1 1 -0.164 0.420 13.833 1.00 0.00 H
+ATOM 53 H21 JQ1 1 0.093 -3.023 16.206 1.00 0.00 H
+ATOM 54 H22 JQ1 1 4.027 -5.400 13.623 1.00 0.00 H
+ATOM 55 H23 JQ1 1 2.326 -5.736 13.778 1.00 0.00 H
+ATOM 56 H24 JQ1 1 3.687 -3.115 13.778 1.00 0.00 H
+TER 57 JQ1 1
+CONECT 1 22 32 33 34
+CONECT 2 24 35 36 37
+CONECT 3 25 38 39 40
+CONECT 4 31 41 42 43
+CONECT 5 31 44 45 46
+CONECT 6 31 47 48 49
+CONECT 7 19
+CONECT 8 21
+CONECT 9 11 21 50
+CONECT 10 12 21 51
+CONECT 11 9 23 52
+CONECT 12 10 23 53
+CONECT 13 19 29 54 55
+CONECT 14 20 29
+CONECT 15 16 22
+CONECT 16 15 26
+CONECT 17 19 31
+CONECT 18 24 28
+CONECT 19 7 13 17
+CONECT 20 14 23 27
+CONECT 21 8 9 10
+CONECT 22 1 15 30
+CONECT 23 11 12 20
+CONECT 24 2 18 25
+CONECT 25 3 24 27
+CONECT 26 16 29 30
+CONECT 27 20 25 28
+CONECT 28 18 27 30
+CONECT 29 13 14 26 56
+CONECT 30 22 26 28
+CONECT 31 4 5 6 17
+CONECT 32 1
+CONECT 33 1
+CONECT 34 1
+CONECT 35 2
+CONECT 36 2
+CONECT 37 2
+CONECT 38 3
+CONECT 39 3
+CONECT 40 3
+CONECT 41 4
+CONECT 42 4
+CONECT 43 4
+CONECT 44 5
+CONECT 45 5
+CONECT 46 5
+CONECT 47 6
+CONECT 48 6
+CONECT 49 6
+CONECT 50 9
+CONECT 51 10
+CONECT 52 11
+CONECT 53 12
+CONECT 54 13
+CONECT 55 13
+CONECT 56 29
+END
diff --git a/input_files/BRD4/prmtop-coords/Compound-8a.crds b/input_files/BRD4/prmtop-coords/BRD4-1.crds
similarity index 100%
rename from input_files/BRD4/prmtop-coords/Compound-8a.crds
rename to input_files/BRD4/prmtop-coords/BRD4-1.crds
diff --git a/input_files/BRD4/prmtop-coords/Compound-8a.pdb b/input_files/BRD4/prmtop-coords/BRD4-1.pdb
similarity index 100%
rename from input_files/BRD4/prmtop-coords/Compound-8a.pdb
rename to input_files/BRD4/prmtop-coords/BRD4-1.pdb
diff --git a/input_files/BRD4/prmtop-coords/Compound-8a.prmtop b/input_files/BRD4/prmtop-coords/BRD4-1.prmtop
similarity index 100%
rename from input_files/BRD4/prmtop-coords/Compound-8a.prmtop
rename to input_files/BRD4/prmtop-coords/BRD4-1.prmtop
diff --git a/input_files/BRD4/prmtop-coords/Compound-3.crds b/input_files/BRD4/prmtop-coords/BRD4-10.crds
similarity index 100%
rename from input_files/BRD4/prmtop-coords/Compound-3.crds
rename to input_files/BRD4/prmtop-coords/BRD4-10.crds
diff --git a/input_files/BRD4/prmtop-coords/Compound-3.pdb b/input_files/BRD4/prmtop-coords/BRD4-10.pdb
similarity index 100%
rename from input_files/BRD4/prmtop-coords/Compound-3.pdb
rename to input_files/BRD4/prmtop-coords/BRD4-10.pdb
diff --git a/input_files/BRD4/prmtop-coords/Compound-3.prmtop b/input_files/BRD4/prmtop-coords/BRD4-10.prmtop
similarity index 100%
rename from input_files/BRD4/prmtop-coords/Compound-3.prmtop
rename to input_files/BRD4/prmtop-coords/BRD4-10.prmtop
diff --git a/input_files/BRD4/prmtop-coords/Compound-4.crds b/input_files/BRD4/prmtop-coords/BRD4-2.crds
similarity index 100%
rename from input_files/BRD4/prmtop-coords/Compound-4.crds
rename to input_files/BRD4/prmtop-coords/BRD4-2.crds
diff --git a/input_files/BRD4/prmtop-coords/Compound-4.pdb b/input_files/BRD4/prmtop-coords/BRD4-2.pdb
similarity index 100%
rename from input_files/BRD4/prmtop-coords/Compound-4.pdb
rename to input_files/BRD4/prmtop-coords/BRD4-2.pdb
diff --git a/input_files/BRD4/prmtop-coords/Compound-4.prmtop b/input_files/BRD4/prmtop-coords/BRD4-2.prmtop
similarity index 100%
rename from input_files/BRD4/prmtop-coords/Compound-4.prmtop
rename to input_files/BRD4/prmtop-coords/BRD4-2.prmtop
diff --git a/input_files/BRD4/prmtop-coords/XD1.crds b/input_files/BRD4/prmtop-coords/BRD4-3.crds
similarity index 100%
rename from input_files/BRD4/prmtop-coords/XD1.crds
rename to input_files/BRD4/prmtop-coords/BRD4-3.crds
diff --git a/input_files/BRD4/prmtop-coords/XD1.pdb b/input_files/BRD4/prmtop-coords/BRD4-3.pdb
similarity index 100%
rename from input_files/BRD4/prmtop-coords/XD1.pdb
rename to input_files/BRD4/prmtop-coords/BRD4-3.pdb
diff --git a/input_files/BRD4/prmtop-coords/XD1.prmtop b/input_files/BRD4/prmtop-coords/BRD4-3.prmtop
similarity index 100%
rename from input_files/BRD4/prmtop-coords/XD1.prmtop
rename to input_files/BRD4/prmtop-coords/BRD4-3.prmtop
diff --git a/input_files/BRD4/prmtop-coords/Quinazolin.crds b/input_files/BRD4/prmtop-coords/BRD4-4.crds
similarity index 100%
rename from input_files/BRD4/prmtop-coords/Quinazolin.crds
rename to input_files/BRD4/prmtop-coords/BRD4-4.crds
diff --git a/input_files/BRD4/prmtop-coords/Quinazolin.pdb b/input_files/BRD4/prmtop-coords/BRD4-4.pdb
similarity index 100%
rename from input_files/BRD4/prmtop-coords/Quinazolin.pdb
rename to input_files/BRD4/prmtop-coords/BRD4-4.pdb
diff --git a/input_files/BRD4/prmtop-coords/Quinazolin.prmtop b/input_files/BRD4/prmtop-coords/BRD4-4.prmtop
similarity index 100%
rename from input_files/BRD4/prmtop-coords/Quinazolin.prmtop
rename to input_files/BRD4/prmtop-coords/BRD4-4.prmtop
diff --git a/input_files/BRD4/prmtop-coords/Alprazolam.crds b/input_files/BRD4/prmtop-coords/BRD4-5.crds
similarity index 100%
rename from input_files/BRD4/prmtop-coords/Alprazolam.crds
rename to input_files/BRD4/prmtop-coords/BRD4-5.crds
diff --git a/input_files/BRD4/prmtop-coords/Alprazolam.pdb b/input_files/BRD4/prmtop-coords/BRD4-5.pdb
similarity index 100%
rename from input_files/BRD4/prmtop-coords/Alprazolam.pdb
rename to input_files/BRD4/prmtop-coords/BRD4-5.pdb
diff --git a/input_files/BRD4/prmtop-coords/Alprazolam.prmtop b/input_files/BRD4/prmtop-coords/BRD4-5.prmtop
similarity index 100%
rename from input_files/BRD4/prmtop-coords/Alprazolam.prmtop
rename to input_files/BRD4/prmtop-coords/BRD4-5.prmtop
diff --git a/input_files/BRD4/prmtop-coords/RVX-208.crds b/input_files/BRD4/prmtop-coords/BRD4-6.crds
similarity index 100%
rename from input_files/BRD4/prmtop-coords/RVX-208.crds
rename to input_files/BRD4/prmtop-coords/BRD4-6.crds
diff --git a/input_files/BRD4/prmtop-coords/RVX-208.pdb b/input_files/BRD4/prmtop-coords/BRD4-6.pdb
similarity index 100%
rename from input_files/BRD4/prmtop-coords/RVX-208.pdb
rename to input_files/BRD4/prmtop-coords/BRD4-6.pdb
diff --git a/input_files/BRD4/prmtop-coords/RVX-208.prmtop b/input_files/BRD4/prmtop-coords/BRD4-6.prmtop
similarity index 100%
rename from input_files/BRD4/prmtop-coords/RVX-208.prmtop
rename to input_files/BRD4/prmtop-coords/BRD4-6.prmtop
diff --git a/input_files/BRD4/prmtop-coords/Bzt-7.crds b/input_files/BRD4/prmtop-coords/BRD4-7.crds
similarity index 100%
rename from input_files/BRD4/prmtop-coords/Bzt-7.crds
rename to input_files/BRD4/prmtop-coords/BRD4-7.crds
diff --git a/input_files/BRD4/prmtop-coords/Bzt-7.pdb b/input_files/BRD4/prmtop-coords/BRD4-7.pdb
similarity index 100%
rename from input_files/BRD4/prmtop-coords/Bzt-7.pdb
rename to input_files/BRD4/prmtop-coords/BRD4-7.pdb
diff --git a/input_files/BRD4/prmtop-coords/Bzt-7.prmtop b/input_files/BRD4/prmtop-coords/BRD4-7.prmtop
similarity index 100%
rename from input_files/BRD4/prmtop-coords/Bzt-7.prmtop
rename to input_files/BRD4/prmtop-coords/BRD4-7.prmtop
diff --git a/input_files/BRD4/prmtop-coords/RVX-OH.crds b/input_files/BRD4/prmtop-coords/BRD4-8.crds
similarity index 100%
rename from input_files/BRD4/prmtop-coords/RVX-OH.crds
rename to input_files/BRD4/prmtop-coords/BRD4-8.crds
diff --git a/input_files/BRD4/prmtop-coords/RVX-OH.pdb b/input_files/BRD4/prmtop-coords/BRD4-8.pdb
similarity index 100%
rename from input_files/BRD4/prmtop-coords/RVX-OH.pdb
rename to input_files/BRD4/prmtop-coords/BRD4-8.pdb
diff --git a/input_files/BRD4/prmtop-coords/RVX-OH.prmtop b/input_files/BRD4/prmtop-coords/BRD4-8.prmtop
similarity index 100%
rename from input_files/BRD4/prmtop-coords/RVX-OH.prmtop
rename to input_files/BRD4/prmtop-coords/BRD4-8.prmtop
diff --git a/input_files/BRD4/prmtop-coords/JQ1.crds b/input_files/BRD4/prmtop-coords/BRD4-9.crds
similarity index 100%
rename from input_files/BRD4/prmtop-coords/JQ1.crds
rename to input_files/BRD4/prmtop-coords/BRD4-9.crds
diff --git a/input_files/BRD4/prmtop-coords/JQ1.pdb b/input_files/BRD4/prmtop-coords/BRD4-9.pdb
similarity index 100%
rename from input_files/BRD4/prmtop-coords/JQ1.pdb
rename to input_files/BRD4/prmtop-coords/BRD4-9.pdb
diff --git a/input_files/BRD4/prmtop-coords/JQ1.prmtop b/input_files/BRD4/prmtop-coords/BRD4-9.prmtop
similarity index 100%
rename from input_files/BRD4/prmtop-coords/JQ1.prmtop
rename to input_files/BRD4/prmtop-coords/BRD4-9.prmtop
diff --git a/input_files/BRD4/sd/4lyi.sd b/input_files/BRD4/sd/4lyi.sd
deleted file mode 100644
index 176bd68..0000000
--- a/input_files/BRD4/sd/4lyi.sd
+++ /dev/null
@@ -1,4110 +0,0 @@
-4lyi.pdb
- OpenBabel07271709493D
-
- 0 0 0 0 0 999 V3000
-M V30 BEGIN CTAB
-M V30 COUNTS 2034 2063 0 0 1
-M V30 BEGIN ATOM
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-M V30 2 C 15.311 -1.336 7.642 0
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-M V30 4 O 17.173 -1.086 6.157 0
-M V30 5 C 14.705 0.069 7.723 0
-M V30 6 C 13.811 0.226 8.919 0
-M V30 7 O 12.97 -0.625 9.176 0
-M V30 8 N 14.016 1.283 9.677 0
-M V30 9 H 14.4986 -2.061 7.6927 0
-M V30 10 H 15.5129 0.7977 7.7893 0
-M V30 11 H 14.1268 0.2599 6.8189 0
-M V30 12 H 14.7347 1.9488 9.4315 0
-M V30 13 H 13.4545 1.4279 10.5039 0
-M V30 14 H 16.6007 -2.5215 8.6729 0
-M V30 15 H 16.9706 -0.9156 8.7366 0
-M V30 16 H 15.7147 -1.5084 9.6263 0
-M V30 17 N 15.312 -2.08 5.317 0
-M V30 18 C 15.827 -2.14 3.963 0
-M V30 19 C 15.603 -0.808 3.261 0
-M V30 20 O 14.846 0.034 3.749 0
-M V30 21 C 14.926 -3.187 3.307 0
-M V30 22 C 13.607 -3.047 4.001 0
-M V30 23 C 13.937 -2.613 5.413 0
-M V30 24 H 16.8754 -2.4376 3.9415 0
-M V30 25 H 14.8212 -2.9888 2.2403 0
-M V30 26 H 15.3315 -4.1861 3.4665 0
-M V30 27 H 12.9937 -2.2948 3.5049 0
-M V30 28 H 13.0872 -4.0049 4.015 0
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-M V30 30 H 13.2502 -1.832 5.7392 0
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-M V30 32 C 15.848 0.506 1.257 0
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-M V30 34 O 13.816 -0.672 0.901 0
-M V30 35 C 16.633 0.244 -0.029 0
-M V30 36 C 17.777 -0.648 0.354 0
-M V30 37 C 17.227 -1.504 1.459 0
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-M V30 39 H 17.0064 1.1814 -0.4413 0
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-M V30 49 C 11.782 2.982 0.817 0
-M V30 50 C 13.002 3.791 0.55 0
-M V30 51 C 14.157 2.954 1.018 0
-M V30 52 H 11.7053 0.8774 1.2987 0
-M V30 53 H 10.9824 3.2555 0.1286 0
-M V30 54 H 11.4558 3.1215 1.8476 0
-M V30 55 H 13.0926 4.0009 -0.5158 0
-M V30 56 H 12.9633 4.7235 1.1131 0
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-M V30 59 N 10.684 0.689 -1.142 0
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-M V30 61 C 10.608 1.618 -3.418 0
-M V30 62 O 10.41 2.745 -2.945 0
-M V30 63 C 8.905 -0.034 -2.498 0
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-M V30 75 C 9.914 3.327 -5.862 0
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-M V30 77 C 11.993 2.316 -6.763 0
-M V30 78 C 11.262 1.343 -7.655 0
-M V30 79 C 12.032 1.053 -8.942 0
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-M V30 86 H 10.291 1.7652 -7.9141 0
-M V30 87 H 11.1105 0.4093 -7.1135 0
-M V30 88 N 10.019 4.636 -5.993 0
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-M V30 90 C 9.212 6.183 -7.7 0
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-M V30 475 C -5.655 11.293 -1.896 0
-M V30 476 C -5.522 12.49 -0.988 0
-M V30 477 N -4.352 12.282 -0.117 0 CHG=1
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-M V30 491 N -9.41 7.942 -0.315 0
-M V30 492 C -10.39 7.404 0.621 0
-M V30 493 C -9.681 6.681 1.769 0
-M V30 494 O -10.026 6.842 2.953 0
-M V30 495 C -11.379 6.449 -0.083 0
-M V30 496 O -12.233 7.21 -0.947 0
-M V30 497 C -12.287 5.751 0.903 0
-M V30 498 H -9.3796 7.5797 -1.2573 0
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-M V30 504 H -12.8634 6.4936 1.4548 0
-M V30 505 N -8.702 5.85 1.445 0
-M V30 506 C -8.018 5.067 2.451 0
-M V30 507 C -7.116 5.965 3.277 0
-M V30 508 O -6.997 5.778 4.488 0
-M V30 509 C -7.239 3.895 1.816 0
-M V30 510 C -8.042 2.586 1.635 0
-M V30 511 C -9.254 2.723 0.71 0
-M V30 512 C -7.112 1.511 1.139 0
-M V30 513 H -8.4277 5.7612 0.477 0
-M V30 514 H -8.7715 4.6461 3.1168 0
-M V30 515 H -6.8919 4.2151 0.8336 0
-M V30 516 H -6.3687 3.6827 2.437 0
-M V30 517 H -8.4065 2.2822 2.6163 0
-M V30 518 H -7.6669 0.5821 1.0073 0
-M V30 519 H -6.6815 1.8151 0.1849 0
-M V30 520 H -6.3138 1.3576 1.8653 0
-M V30 521 H -9.9129 3.5052 1.087 0
-M V30 522 H -9.7948 1.7772 0.6776 0
-M V30 523 H -8.9176 2.9837 -0.2935 0
-M V30 524 N -6.511 6.965 2.649 0
-M V30 525 C -5.504 7.81 3.307 0
-M V30 526 C -6.094 8.624 4.436 0
-M V30 527 O -5.439 8.842 5.433 0
-M V30 528 C -4.88 8.759 2.285 0
-M V30 529 C -3.693 9.531 2.8 0
-M V30 530 C -3.698 10.776 3.39 0
-M V30 531 C -2.323 9.104 2.79 0
-M V30 532 N -2.42 11.149 3.726 0 CHG=1
-M V30 533 C -1.555 10.141 3.379 0
-M V30 534 C -1.665 7.946 2.331 0
-M V30 535 C -0.152 10.052 3.521 0
-M V30 536 C -0.279 7.869 2.458 0
-M V30 537 C 0.46 8.926 3.042 0
-M V30 538 H -6.7505 7.1521 1.6858 0
-M V30 539 H -4.7208 7.1688 3.7114 0
-M V30 540 H -4.5579 8.1711 1.4255 0
-M V30 541 H -5.6409 9.4674 1.9573 0
-M V30 542 H -4.581 11.3732 3.5634 0
-M V30 543 H -2.2234 7.1339 1.8894 0
-M V30 544 H 0.4155 10.8424 3.9896 0
-M V30 545 H 0.2391 6.9894 2.1055 0
-M V30 546 H 1.5344 8.8413 3.1112 0
-M V30 547 H -2.1586 12.0235 4.1585 0
-M V30 548 N -7.346 9.061 4.273 0
-M V30 549 C -8 9.923 5.242 0
-M V30 550 C -8.675 9.149 6.365 0
-M V30 551 O -9.118 9.74 7.329 0
-M V30 552 C -9.055 10.793 4.525 0
-M V30 553 C -10.305 10.015 4.075 0
-M V30 554 C -11.235 10.899 3.252 0
-M V30 555 C -12.54 10.194 2.93 0
-M V30 556 N -13.326 11.008 1.953 0 CHG=1
-M V30 557 H -7.8557 8.7821 3.4468 0
-M V30 558 H -7.2497 10.5815 5.6796 0
-M V30 559 H -9.3697 11.5824 5.2075 0
-M V30 560 H -8.5942 11.2508 3.6497 0
-M V30 561 H -9.9952 9.1634 3.4693 0
-M V30 562 H -10.8385 9.6542 4.9544 0
-M V30 563 H -10.737 11.1635 2.3192 0
-M V30 564 H -11.45 11.8091 3.812 0
-M V30 565 H -12.3263 9.2165 2.4976 0
-M V30 566 H -13.1189 10.0671 3.8448 0
-M V30 567 H -14.1933 10.5357 1.7414 0
-M V30 568 H -12.7906 11.1245 1.1045 0
-M V30 569 H -13.5248 11.914 2.3527 0
-M V30 570 N -8.739 7.835 6.255 0
-M V30 571 C -9.435 7.006 7.226 0
-M V30 572 C -8.751 7.049 8.61 0
-M V30 573 O -7.509 7.197 8.716 0
-M V30 574 C -9.438 5.581 6.694 0
-M V30 575 C -10.385 4.664 7.4 0
-M V30 576 N -10.076 4.033 8.586 0
-M V30 577 C -11.616 4.232 7.048 0
-M V30 578 C -11.096 3.27 8.942 0
-M V30 579 N -12.041 3.369 8.021 0 CHG=1
-M V30 580 H -8.2885 7.3896 5.4684 0
-M V30 581 H -10.4632 7.3545 7.3233 0
-M V30 582 H -9.7134 5.6106 5.6398 0
-M V30 583 H -8.4302 5.1747 6.7798 0
-M V30 584 H -12.1638 4.5158 6.1615 0
-M V30 585 H -11.1489 2.6664 9.836 0
-M V30 586 H -12.9287 2.8874 8.0341 0
-M V30 587 N -9.543 6.901 9.666 0
-M V30 588 C -8.976 6.898 11.027 0
-M V30 589 C -7.969 5.764 11.266 0
-M V30 590 O -7.193 5.858 12.204 0
-M V30 591 C -10.087 6.847 12.088 0
-M V30 592 C -10.808 5.502 12.117 0
-M V30 593 C -11.974 5.396 13.071 0
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-M V30 1717 H -3.2807 -4.5803 15.0389 0
-M V30 1718 H -3.7089 -2.7319 12.9162 0
-M V30 1719 H -1.4729 -3.4155 13.7223 0
-M V30 1720 H -0.4074 -3.601 11.418 0
-M V30 1721 H -2.0615 -3.6085 10.7706 0
-M V30 1722 H -0.4206 -5.4875 12.9013 0
-M V30 1723 H -1.7873 -5.7962 13.9989 0
-M V30 1724 H -1.9909 -6.0065 12.2432 0
-M V30 1725 H -1.1178 -1.3641 10.7721 0
-M V30 1726 H -0.844 -1.4751 12.5272 0
-M V30 1727 H -2.5035 -1.4795 11.8833 0
-M V30 1728 N -4.56 -5.842 12.228 0
-M V30 1729 C -5.312 -6.68 11.272 0
-M V30 1730 C -6.727 -6.14 11.083 0
-M V30 1731 O -7.196 -6.029 9.965 0
-M V30 1732 C -5.313 -8.165 11.679 0
-M V30 1733 C -6.268 -8.971 10.826 0
-M V30 1734 C -3.9 -8.729 11.58 0
-M V30 1735 H -4.2838 -6.2413 13.1136 0
-M V30 1736 H -4.8059 -6.6078 10.3093 0
-M V30 1737 H -5.638 -8.2355 12.717 0
-M V30 1738 H -7.2714 -8.5535 10.9095 0
-M V30 1739 H -5.9449 -8.9344 9.7856 0
-M V30 1740 H -6.2755 -10.006 11.1679 0
-M V30 1741 H -3.9066 -9.7799 11.8691 0
-M V30 1742 H -3.2398 -8.1734 12.246 0
-M V30 1743 H -3.5429 -8.6366 10.5543 0
-M V30 1744 N -7.385 -5.742 12.166 0
-M V30 1745 C -8.701 -5.116 12.073 0
-M V30 1746 C -8.636 -3.812 11.269 0
-M V30 1747 O -9.557 -3.462 10.519 0
-M V30 1748 C -9.235 -4.827 13.489 0
-M V30 1749 C -9.537 -6.058 14.354 0
-M V30 1750 C -10.003 -5.633 15.738 0
-M V30 1751 C -10.616 -6.908 13.709 0
-M V30 1752 H -6.9654 -5.8754 13.075 0
-M V30 1753 H -9.3832 -5.8038 11.5733 0
-M V30 1754 H -10.1574 -4.2552 13.388 0
-M V30 1755 H -8.5043 -4.2104 14.0124 0
-M V30 1756 H -8.6291 -6.653 14.453 0
-M V30 1757 H -9.2335 -5.0215 16.2092 0
-M V30 1758 H -10.9228 -5.0548 15.6497 0
-M V30 1759 H -10.1872 -6.518 16.347 0
-M V30 1760 H -10.2903 -7.2174 12.7159 0
-M V30 1761 H -10.7983 -7.7903 14.3225 0
-M V30 1762 H -11.5346 -6.3273 13.6256 0
-M V30 1763 N -7.563 -3.059 11.468 0
-M V30 1764 C -7.362 -1.808 10.723 0
-M V30 1765 C -7.22 -2.08 9.229 0
-M V30 1766 O -7.911 -1.466 8.411 0
-M V30 1767 C -6.154 -1.08 11.263 0
-M V30 1768 C -6.388 -0.606 12.684 0
-M V30 1769 S -4.904 -0.09 13.578 0
-M V30 1770 C -4.919 1.654 13.191 0
-M V30 1771 H -6.8712 -3.3503 12.1438 0
-M V30 1772 H -8.2373 -1.1762 10.8736 0
-M V30 1773 H -5.2977 -1.7543 11.2499 0
-M V30 1774 H -5.9416 -0.2193 10.6289 0
-M V30 1775 H -7.0718 0.2421 12.6481 0
-M V30 1776 H -6.8653 -1.4112 13.2426 0
-M V30 1777 H -5.8621 2.0913 13.5187 0
-M V30 1778 H -4.8112 1.788 12.1147 0
-M V30 1779 H -4.0926 2.1469 13.7031 0
-M V30 1780 N -6.342 -3.011 8.887 0
-M V30 1781 C -6.195 -3.39 7.493 0
-M V30 1782 C -7.514 -3.889 6.907 0
-M V30 1783 O -7.854 -3.56 5.763 0
-M V30 1784 C -5.114 -4.438 7.356 0
-M V30 1785 H -5.7757 -3.4565 9.5947 0
-M V30 1786 H -5.8861 -2.508 6.9319 0
-M V30 1787 H -5.0091 -4.7177 6.3077 0
-M V30 1788 H -4.1692 -4.0348 7.7205 0
-M V30 1789 H -5.3839 -5.317 7.9413 0
-M V30 1790 N -8.279 -4.684 7.637 0
-M V30 1791 C -9.534 -5.209 7.122 0
-M V30 1792 C -10.517 -4.074 6.843 0
-M V30 1793 O -11.244 -4.108 5.853 0
-M V30 1794 C -10.151 -6.189 8.126 0
-M V30 1795 C -9.456 -7.545 8.124 0
-M V30 1796 C -9.951 -8.491 9.187 0
-M V30 1797 O -10.695 -8.036 10.1 0
-M V30 1798 O -9.554 -9.678 9.137 0
-M V30 1799 H -7.9856 -4.9315 8.5712 0
-M V30 1800 H -9.3366 -5.7391 6.1903 0
-M V30 1801 H -10.0749 -5.7593 9.1249 0
-M V30 1802 H -11.2036 -6.3306 7.881 0
-M V30 1803 H -9.6153 -8.0098 7.151 0
-M V30 1804 H -8.3865 -7.3894 8.2657 0
-M V30 1805 N -10.543 -3.056 7.708 0
-M V30 1806 C -11.441 -1.923 7.473 0
-M V30 1807 C -11.05 -1.147 6.204 0
-M V30 1808 O -11.894 -0.755 5.389 0
-M V30 1809 C -11.468 -1.007 8.689 0
-M V30 1810 H -9.945 -3.0677 8.5218 0
-M V30 1811 H -12.4468 -2.3172 7.3281 0
-M V30 1812 H -12.1397 -0.1698 8.499 0
-M V30 1813 H -11.8201 -1.5653 9.5564 0
-M V30 1814 H -10.4636 -0.6303 8.8825 0
-M V30 1815 N -9.754 -0.929 6.017 0
-M V30 1816 C -9.283 -0.261 4.808 0
-M V30 1817 C -9.527 -1.124 3.58 0
-M V30 1818 O -9.882 -0.598 2.513 0
-M V30 1819 C -7.804 0.073 4.916 0
-M V30 1820 C -7.385 0.97 6.087 0
-M V30 1821 C -5.871 1.06 6.15 0
-M V30 1822 C -7.983 2.351 5.945 0
-M V30 1823 H -9.0892 -1.2275 6.7163 0
-M V30 1824 H -9.8383 0.6696 4.6905 0
-M V30 1825 H -7.2591 -0.8665 5.0082 0
-M V30 1826 H -7.4953 0.5564 3.9891 0
-M V30 1827 H -7.7474 0.5261 7.0142 0
-M V30 1828 H -5.451 0.0594 6.2523 0
-M V30 1829 H -5.5787 1.6659 7.0076 0
-M V30 1830 H -5.496 1.5198 5.2356 0
-M V30 1831 H -9.0694 2.2743 5.9008 0
-M V30 1832 H -7.6142 2.814 5.0297 0
-M V30 1833 H -7.6964 2.9609 6.8017 0
-M V30 1834 N -9.325 -2.43 3.717 0
-M V30 1835 C -9.499 -3.359 2.589 0
-M V30 1836 C -10.948 -3.427 2.176 0
-M V30 1837 O -11.256 -3.525 0.943 0
-M V30 1838 C -8.957 -4.759 2.918 0
-M V30 1839 C -8.924 -5.685 1.7 0
-M V30 1840 C -8.464 -7.094 2.016 0
-M V30 1841 O -8.459 -7.479 3.21 0
-M V30 1842 O -8.122 -7.81 1.063 0
-M V30 1843 H -9.0454 -2.7939 4.6167 0
-M V30 1844 H -8.9291 -2.9701 1.7451 0
-M V30 1845 H -7.9432 -4.6574 3.3053 0
-M V30 1846 H -9.5852 -5.2091 3.6867 0
-M V30 1847 H -8.2439 -5.2587 0.9625 0
-M V30 1848 H -9.9238 -5.7316 1.2685 0
-M V30 1849 N -11.885 -3.321 3.094 0
-M V30 1850 C -13.313 -3.314 2.752 0
-M V30 1851 C -13.628 -2.13 1.838 0
-M V30 1852 O -14.321 -2.27 0.823 0
-M V30 1853 C -14.174 -3.252 4.027 0
-M V30 1854 C -15.674 -3.154 3.738 0
-M V30 1855 C -16.52 -3.216 5 0
-M V30 1856 C -18.006 -3.136 4.696 0
-M V30 1857 N -18.825 -3.24 5.929 0 CHG=1
-M V30 1858 H -11.6135 -3.242 4.0636 0
-M V30 1859 H -13.5471 -4.2358 2.2194 0
-M V30 1860 H -13.9922 -4.1538 4.6117 0
-M V30 1861 H -13.8714 -2.385 4.6142 0
-M V30 1862 H -15.8706 -2.2085 3.2326 0
-M V30 1863 H -15.9614 -3.9734 3.0791 0
-M V30 1864 H -16.3165 -4.1556 5.5136 0
-M V30 1865 H -16.2457 -2.3874 5.6529 0
-M V30 1866 H -18.2735 -3.952 4.0246 0
-M V30 1867 H -18.219 -2.1862 4.2055 0
-M V30 1868 H -19.8044 -3.1831 5.689 0
-M V30 1869 H -18.5876 -2.484 6.5553 0
-M V30 1870 H -18.6403 -4.1234 6.3824 0
-M V30 1871 N -13.104 -0.967 2.198 0
-M V30 1872 C -13.302 0.227 1.387 0
-M V30 1873 C -12.634 0.104 0.027 0
-M V30 1874 O -13.216 0.449 -1.005 0
-M V30 1875 C -12.83 1.467 2.145 0
-M V30 1876 C -13.719 1.882 3.31 0
-M V30 1877 C -12.972 2.891 4.164 0
-M V30 1878 C -15.037 2.451 2.817 0
-M V30 1879 H -12.5597 -0.9077 3.0467 0
-M V30 1880 H -14.3734 0.3343 1.2176 0
-M V30 1881 H -12.7848 2.2977 1.4407 0
-M V30 1882 H -11.8257 1.2796 2.5249 0
-M V30 1883 H -13.9276 1.0012 3.9173 0
-M V30 1884 H -13.6001 3.1948 5.0014 0
-M V30 1885 H -12.0557 2.4383 4.5429 0
-M V30 1886 H -12.7233 3.7642 3.5608 0
-M V30 1887 H -15.5498 1.7063 2.2083 0
-M V30 1888 H -15.6611 2.714 3.6711 0
-M V30 1889 H -14.8469 3.3416 2.218 0
-M V30 1890 N -11.413 -0.409 0.023 0
-M V30 1891 C -10.67 -0.676 -1.198 0
-M V30 1892 C -11.486 -1.519 -2.156 0
-M V30 1893 O -11.666 -1.157 -3.314 0
-M V30 1894 C -9.363 -1.371 -0.829 0
-M V30 1895 C -8.592 -1.869 -2.005 0
-M V30 1896 C -7.864 -0.967 -2.813 0
-M V30 1897 C -8.585 -3.222 -2.319 0
-M V30 1898 C -7.137 -1.419 -3.902 0
-M V30 1899 C -7.84 -3.674 -3.402 0
-M V30 1900 C -7.138 -2.77 -4.195 0
-M V30 1901 H -10.978 -0.6246 0.9087 0
-M V30 1902 H -10.4368 0.2735 -1.6798 0
-M V30 1903 H -8.7391 -0.6623 -0.2845 0
-M V30 1904 H -9.5873 -2.2139 -0.1753 0
-M V30 1905 H -7.8745 0.0872 -2.5788 0
-M V30 1906 H -9.1559 -3.9198 -1.7243 0
-M V30 1907 H -6.5776 -0.7262 -4.5131 0
-M V30 1908 H -7.8056 -4.7293 -3.629 0
-M V30 1909 H -6.5864 -3.1294 -5.0512 0
-M V30 1910 N -12.041 -2.616 -1.66 0
-M V30 1911 C -12.852 -3.52 -2.482 0
-M V30 1912 C -14.103 -2.838 -3.039 0
-M V30 1913 O -14.46 -3.035 -4.194 0
-M V30 1914 C -13.256 -4.75 -1.672 0
-M V30 1915 C -12.083 -5.705 -1.442 0
-M V30 1916 C -12.378 -6.698 -0.338 0
-M V30 1917 C -11.725 -6.413 -2.744 0
-M V30 1918 H -11.9007 -2.8363 -0.6844 0
-M V30 1919 H -12.2434 -3.8522 -3.323 0
-M V30 1920 H -13.6364 -4.4228 -0.7043 0
-M V30 1921 H -14.0465 -5.2805 -2.2029 0
-M V30 1922 H -11.2221 -5.1105 -1.1364 0
-M V30 1923 H -12.6297 -6.1611 0.5766 0
-M V30 1924 H -13.2173 -7.3285 -0.6315 0
-M V30 1925 H -11.4997 -7.3198 -0.1643 0
-M V30 1926 H -10.8891 -7.091 -2.5716 0
-M V30 1927 H -11.4441 -5.6736 -3.494 0
-M V30 1928 H -12.5859 -6.9803 -3.0977 0
-M V30 1929 N -14.766 -2.03 -2.216 0
-M V30 1930 C -15.943 -1.298 -2.658 0
-M V30 1931 C -15.557 -0.349 -3.802 0
-M V30 1932 O -16.254 -0.259 -4.825 0
-M V30 1933 C -16.519 -0.527 -1.469 0
-M V30 1934 C -17.251 -1.357 -0.413 0
-M V30 1935 C -17.527 -0.582 0.889 0
-M V30 1936 O -16.614 -0.013 1.5 0
-M V30 1937 N -18.776 -0.566 1.317 0
-M V30 1938 H -14.4455 -1.9225 -1.2643 0
-M V30 1939 H -16.6888 -2.0064 -3.0187 0
-M V30 1940 H -15.6938 -0.0142 -0.9748 0
-M V30 1941 H -17.209 0.2252 -1.8513 0
-M V30 1942 H -16.6408 -2.228 -0.174 0
-M V30 1943 H -18.2001 -1.6959 -0.8282 0
-M V30 1944 H -19.4953 -1.0445 0.7938 0
-M V30 1945 H -19.0121 -0.0752 2.1676 0
-M V30 1946 N -14.438 0.364 -3.65 0
-M V30 1947 C -14.021 1.316 -4.696 0
-M V30 1948 C -13.573 0.601 -5.981 0
-M V30 1949 O -13.884 1.054 -7.085 0
-M V30 1950 C -12.901 2.238 -4.206 0
-M V30 1951 C -13.236 3.101 -3.011 0
-M V30 1952 C -14.561 3.843 -3.106 0
-M V30 1953 C -14.695 4.74 -1.887 0
-M V30 1954 N -16.024 5.389 -1.778 0 CHG=1
-M V30 1955 H -13.8769 0.251 -2.8178 0
-M V30 1956 H -14.8812 1.9382 -4.943 0
-M V30 1957 H -12.6271 2.8981 -5.029 0
-M V30 1958 H -12.0358 1.6244 -3.955 0
-M V30 1959 H -13.2697 2.4602 -2.1299 0
-M V30 1960 H -12.4386 3.832 -2.8773 0
-M V30 1961 H -14.5801 4.4481 -4.0124 0
-M V30 1962 H -15.3821 3.1264 -3.1261 0
-M V30 1963 H -14.5308 4.1367 -0.9942 0
-M V30 1964 H -13.9288 5.5138 -1.9341 0
-M V30 1965 H -16.0492 5.9689 -0.9514 0
-M V30 1966 H -16.1875 5.9602 -2.5948 0
-M V30 1967 H -16.7406 4.6801 -1.714 0
-M V30 1968 N -12.857 -0.515 -5.857 0
-M V30 1969 C -12.355 -1.271 -7.005 0
-M V30 1970 C -13.507 -1.886 -7.794 0
-M V30 1971 O -13.463 -2.008 -9.013 0
-M V30 1972 C -11.351 -2.339 -6.467 0
-M V30 1973 C -9.908 -2.016 -6.881 0
-M V30 1974 C -11.804 -3.767 -6.743 0
-M V30 1975 C -9.517 -0.55 -6.838 0
-M V30 1976 H -12.6511 -0.855 -4.9285 0
-M V30 1977 H -11.8143 -0.5872 -7.6593 0
-M V30 1978 H -11.3709 -2.2339 -5.3823 0
-M V30 1979 H -9.2397 -2.5592 -6.2129 0
-M V30 1980 H -9.7518 -2.3831 -7.8954 0
-M V30 1981 H -11.0921 -4.4659 -6.3038 0
-M V30 1982 H -12.7884 -3.9271 -6.3031 0
-M V30 1983 H -11.8562 -3.93 -7.8195 0
-M V30 1984 H -8.4321 -0.4644 -6.7769 0
-M V30 1985 H -9.9681 -0.0794 -5.9644 0
-M V30 1986 H -9.8704 -0.0531 -7.7415 0
-M V30 1987 N -14.578 -2.221 -7.093 0
-M V30 1988 C -15.795 -2.707 -7.72 0
-M V30 1989 C -16.365 -1.707 -8.745 0
-M V30 1990 O -16.942 -2.113 -9.745 0
-M V30 1991 C -16.823 -2.99 -6.63 0
-M V30 1992 C -18.074 -3.62 -7.166 0
-M V30 1993 O -18.033 -4.644 -7.851 0
-M V30 1994 N -19.207 -3.009 -6.862 0
-M V30 1995 H -14.5484 -2.1359 -6.087 0
-M V30 1996 H -15.5702 -3.6409 -8.2352 0
-M V30 1997 H -16.3787 -3.6645 -5.898 0
-M V30 1998 H -17.0821 -2.0534 -6.1364 0
-M V30 1999 H -19.1934 -2.1708 -6.2987 0
-M V30 2000 H -20.0858 -3.3807 -7.1931 0
-M V30 2001 N -16.147 -0.414 -8.498 0
-M V30 2002 C -16.6 0.635 -9.417 0
-M V30 2003 C -15.468 1.273 -10.213 0
-M V30 2004 O -15.575 2.414 -10.681 0
-M V30 2005 C -17.385 1.691 -8.655 0
-M V30 2006 C -18.532 1.069 -7.891 0
-M V30 2007 C -19.659 2.018 -7.623 0
-M V30 2008 O -20.185 2.649 -8.562 0
-M V30 2009 O -20.037 2.125 -6.45 0
-M V30 2010 H -15.6567 -0.1507 -7.6552 0
-M V30 2011 H -17.2816 0.1725 -10.1309 0
-M V30 2012 H -17.7817 2.4193 -9.3624 0
-M V30 2013 H -16.72 2.1965 -7.9548 0
-M V30 2014 H -18.9181 0.231 -8.4713 0
-M V30 2015 H -18.1564 0.693 -6.9393 0
-M V30 2016 N -14.381 0.531 -10.389 0
-M V30 2017 C -13.303 0.988 -11.255 0
-M V30 2018 C -13.911 1.357 -12.604 0
-M V30 2019 O -14.614 0.549 -13.198 0
-M V30 2020 C -12.279 -0.122 -11.456 0
-M V30 2021 C -10.97 0.258 -12.154 0
-M V30 2022 C -10.126 1.207 -11.307 0
-M V30 2023 C -10.196 -1.013 -12.467 0
-M V30 2024 H -12.8205 1.8611 -10.8156 0
-M V30 2025 H -12.0245 -0.5165 -10.4723 0
-M V30 2026 H -12.7509 -0.9194 -12.03 0
-M V30 2027 H -11.2113 0.7555 -13.0933 0
-M V30 2028 H -10.6976 2.1103 -11.0938 0
-M V30 2029 H -9.2195 1.471 -11.8517 0
-M V30 2030 H -9.8578 0.7174 -10.3708 0
-M V30 2031 H -9.2608 -0.7563 -12.9647 0
-M V30 2032 H -10.7923 -1.6496 -13.1207 0
-M V30 2033 H -9.9803 -1.5446 -11.5402 0
-M V30 2034 H -14.301 -0.3588 -9.9178 0
-M V30 END ATOM
-M V30 BEGIN BOND
-M V30 1 1 1 2
-M V30 2 1 14 1
-M V30 3 1 15 1
-M V30 4 1 16 1
-M V30 5 1 2 5
-M V30 6 1 2 3
-M V30 7 1 9 2
-M V30 8 2 3 4
-M V30 9 1 3 17
-M V30 10 1 5 6
-M V30 11 1 10 5
-M V30 12 1 11 5
-M V30 13 2 6 7
-M V30 14 1 6 8
-M V30 15 1 12 8
-M V30 16 1 13 8
-M V30 17 1 17 23
-M V30 18 1 17 18
-M V30 19 1 18 21
-M V30 20 1 18 19
-M V30 21 1 24 18
-M V30 22 2 19 20
-M V30 23 1 19 31
-M V30 24 1 21 22
-M V30 25 1 25 21
-M V30 26 1 26 21
-M V30 27 1 22 23
-M V30 28 1 27 22
-M V30 29 1 28 22
-M V30 30 1 29 23
-M V30 31 1 30 23
-M V30 32 1 31 37
-M V30 33 1 31 32
-M V30 34 1 32 35
-M V30 35 1 32 33
-M V30 36 1 38 32
-M V30 37 2 33 34
-M V30 38 1 33 45
-M V30 39 1 35 36
-M V30 40 1 39 35
-M V30 41 1 40 35
-M V30 42 1 36 37
-M V30 43 1 41 36
-M V30 44 1 42 36
-M V30 45 1 43 37
-M V30 46 1 44 37
-M V30 47 1 45 51
-M V30 48 1 45 46
-M V30 49 1 46 49
-M V30 50 1 46 47
-M V30 51 1 52 46
-M V30 52 2 47 48
-M V30 53 1 47 59
-M V30 54 1 49 50
-M V30 55 1 53 49
-M V30 56 1 54 49
-M V30 57 1 50 51
-M V30 58 1 55 50
-M V30 59 1 56 50
-M V30 60 1 57 51
-M V30 61 1 58 51
-M V30 62 1 59 65
-M V30 63 1 59 60
-M V30 64 1 60 63
-M V30 65 1 60 61
-M V30 66 1 66 60
-M V30 67 2 61 62
-M V30 68 1 61 73
-M V30 69 1 63 64
-M V30 70 1 67 63
-M V30 71 1 68 63
-M V30 72 1 64 65
-M V30 73 1 69 64
-M V30 74 1 70 64
-M V30 75 1 71 65
-M V30 76 1 72 65
-M V30 77 1 73 74
-M V30 78 1 82 73
-M V30 79 1 74 77
-M V30 80 1 74 75
-M V30 81 1 83 74
-M V30 82 2 75 76
-M V30 83 1 75 88
-M V30 84 1 77 78
-M V30 85 1 84 77
-M V30 86 1 85 77
-M V30 87 1 78 79
-M V30 88 1 86 78
-M V30 89 1 87 78
-M V30 90 2 79 80
-M V30 91 2 79 81
-M V30 92 1 88 89
-M V30 93 1 95 88
-M V30 94 1 89 90
-M V30 95 1 89 92
-M V30 96 1 96 89
-M V30 97 2 90 91
-M V30 98 1 90 102
-M V30 99 1 92 93
-M V30 100 1 92 94
-M V30 101 1 97 92
-M V30 102 1 98 93
-M V30 103 1 99 94
-M V30 104 1 100 94
-M V30 105 1 101 94
-M V30 106 1 102 103
-M V30 107 1 108 102
-M V30 108 1 103 104
-M V30 109 1 103 106
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-M V30 1128 1 1108 1103
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-M V30 1199 1 1177 1180
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-M V30 1216 1 1196 1185
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-M V30 1219 1 1199 1186
-M V30 1220 1 1200 1201
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-M V30 1269 1 1256 1248
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-M V30 1271 1 1249 1250
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-M V30 1273 2 1250 1251
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-M V30 1300 1 1271 1272
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-M V30 1493 2 1465 1466
-M V30 1494 1 1465 1477
-M V30 1495 1 1467 1468
-M V30 1496 1 1473 1467
-M V30 1497 1 1474 1467
-M V30 1498 2 1468 1469
-M V30 1499 1 1468 1470
-M V30 1500 1 1475 1470
-M V30 1501 1 1476 1470
-M V30 1502 1 1477 1478
-M V30 1503 1 1484 1477
-M V30 1504 1 1478 1479
-M V30 1505 1 1478 1481
-M V30 1506 1 1485 1478
-M V30 1507 2 1479 1480
-M V30 1508 1 1479 1491
-M V30 1509 1 1481 1482
-M V30 1510 1 1481 1483
-M V30 1511 1 1486 1481
-M V30 1512 1 1487 1482
-M V30 1513 1 1488 1483
-M V30 1514 1 1489 1483
-M V30 1515 1 1490 1483
-M V30 1516 1 1491 1492
-M V30 1517 1 1499 1491
-M V30 1518 1 1492 1495
-M V30 1519 1 1492 1493
-M V30 1520 1 1500 1492
-M V30 1521 2 1493 1494
-M V30 1522 1 1493 1508
-M V30 1523 1 1495 1496
-M V30 1524 1 1501 1495
-M V30 1525 1 1502 1495
-M V30 1526 1 1496 1497
-M V30 1527 1 1503 1496
-M V30 1528 1 1504 1496
-M V30 1529 1 1497 1498
-M V30 1530 1 1505 1498
-M V30 1531 1 1506 1498
-M V30 1532 1 1507 1498
-M V30 1533 1 1508 1509
-M V30 1534 1 1519 1508
-M V30 1535 1 1509 1512
-M V30 1536 1 1509 1510
-M V30 1537 1 1520 1509
-M V30 1538 2 1510 1511
-M V30 1539 1 1510 1528
-M V30 1540 1 1512 1513
-M V30 1541 1 1521 1512
-M V30 1542 1 1522 1512
-M V30 1543 1 1513 1514
-M V30 1544 1 1513 1515
-M V30 1545 1 1514 1516
-M V30 1546 1 1523 1514
-M V30 1547 1 1515 1517
-M V30 1548 1 1524 1515
-M V30 1549 1 1516 1518
-M V30 1550 1 1525 1516
-M V30 1551 1 1517 1518
-M V30 1552 1 1526 1517
-M V30 1553 1 1527 1518
-M V30 1554 1 1528 1529
-M V30 1555 1 1535 1528
-M V30 1556 1 1529 1530
-M V30 1557 1 1529 1532
-M V30 1558 1 1536 1529
-M V30 1559 2 1530 1531
-M V30 1560 1 1530 1542
-M V30 1561 1 1532 1533
-M V30 1562 1 1532 1534
-M V30 1563 1 1537 1532
-M V30 1564 1 1538 1533
-M V30 1565 1 1539 1534
-M V30 1566 1 1540 1534
-M V30 1567 1 1541 1534
-M V30 1568 1 1542 1543
-M V30 1569 1 1550 1542
-M V30 1570 1 1543 1546
-M V30 1571 1 1543 1544
-M V30 1572 1 1551 1543
-M V30 1573 2 1544 1545
-M V30 1574 1 1544 1556
-M V30 1575 1 1546 1547
-M V30 1576 1 1552 1546
-M V30 1577 1 1553 1546
-M V30 1578 2 1547 1548
-M V30 1579 1 1547 1549
-M V30 1580 1 1554 1549
-M V30 1581 1 1555 1549
-M V30 1582 1 1556 1557
-M V30 1583 1 1562 1556
-M V30 1584 1 1557 1560
-M V30 1585 1 1557 1558
-M V30 1586 1 1563 1557
-M V30 1587 2 1558 1559
-M V30 1588 1 1558 1567
-M V30 1589 1 1560 1561
-M V30 1590 1 1564 1560
-M V30 1591 1 1565 1560
-M V30 1592 1 1566 1561
-M V30 1593 1 1567 1568
-M V30 1594 1 1579 1567
-M V30 1595 1 1568 1571
-M V30 1596 1 1568 1569
-M V30 1597 1 1580 1568
-M V30 1598 2 1569 1570
-M V30 1599 1 1569 1588
-M V30 1600 1 1571 1572
-M V30 1601 1 1581 1571
-M V30 1602 1 1582 1571
-M V30 1603 1 1572 1573
-M V30 1604 1 1572 1574
-M V30 1605 1 1573 1575
-M V30 1606 1 1583 1573
-M V30 1607 1 1574 1576
-M V30 1608 1 1584 1574
-M V30 1609 1 1575 1577
-M V30 1610 1 1585 1575
-M V30 1611 1 1576 1577
-M V30 1612 1 1586 1576
-M V30 1613 1 1577 1578
-M V30 1614 1 1587 1578
-M V30 1615 1 1588 1589
-M V30 1616 1 1596 1588
-M V30 1617 1 1589 1592
-M V30 1618 1 1589 1590
-M V30 1619 1 1597 1589
-M V30 1620 2 1590 1591
-M V30 1621 1 1590 1607
-M V30 1622 1 1592 1594
-M V30 1623 1 1592 1593
-M V30 1624 1 1598 1592
-M V30 1625 1 1593 1595
-M V30 1626 1 1599 1593
-M V30 1627 1 1600 1593
-M V30 1628 1 1601 1594
-M V30 1629 1 1602 1594
-M V30 1630 1 1603 1594
-M V30 1631 1 1604 1595
-M V30 1632 1 1605 1595
-M V30 1633 1 1606 1595
-M V30 1634 1 1607 1608
-M V30 1635 1 1619 1607
-M V30 1636 1 1608 1611
-M V30 1637 1 1608 1609
-M V30 1638 1 1620 1608
-M V30 1639 2 1609 1610
-M V30 1640 1 1609 1628
-M V30 1641 1 1611 1612
-M V30 1642 1 1621 1611
-M V30 1643 1 1622 1611
-M V30 1644 1 1612 1613
-M V30 1645 1 1612 1614
-M V30 1646 1 1613 1615
-M V30 1647 1 1623 1613
-M V30 1648 1 1614 1616
-M V30 1649 1 1624 1614
-M V30 1650 1 1615 1617
-M V30 1651 1 1625 1615
-M V30 1652 1 1616 1617
-M V30 1653 1 1626 1616
-M V30 1654 1 1617 1618
-M V30 1655 1 1627 1618
-M V30 1656 1 1628 1629
-M V30 1657 1 1636 1628
-M V30 1658 1 1629 1632
-M V30 1659 1 1629 1630
-M V30 1660 1 1637 1629
-M V30 1661 2 1630 1631
-M V30 1662 1 1630 1642
-M V30 1663 1 1632 1633
-M V30 1664 1 1638 1632
-M V30 1665 1 1639 1632
-M V30 1666 2 1633 1634
-M V30 1667 1 1633 1635
-M V30 1668 1 1640 1635
-M V30 1669 1 1641 1635
-M V30 1670 1 1642 1643
-M V30 1671 1 1651 1642
-M V30 1672 1 1643 1646
-M V30 1673 1 1643 1644
-M V30 1674 1 1652 1643
-M V30 1675 2 1644 1645
-M V30 1676 1 1644 1664
-M V30 1677 1 1646 1647
-M V30 1678 1 1653 1646
-M V30 1679 1 1654 1646
-M V30 1680 1 1647 1648
-M V30 1681 1 1655 1647
-M V30 1682 1 1656 1647
-M V30 1683 1 1648 1649
-M V30 1684 1 1657 1648
-M V30 1685 1 1658 1648
-M V30 1686 1 1649 1650
-M V30 1687 1 1659 1649
-M V30 1688 1 1660 1649
-M V30 1689 1 1661 1650
-M V30 1690 1 1662 1650
-M V30 1691 1 1663 1650
-M V30 1692 1 1664 1670
-M V30 1693 1 1664 1665
-M V30 1694 1 1665 1668
-M V30 1695 1 1665 1666
-M V30 1696 1 1671 1665
-M V30 1697 2 1666 1667
-M V30 1698 1 1666 1678
-M V30 1699 1 1668 1669
-M V30 1700 1 1672 1668
-M V30 1701 1 1673 1668
-M V30 1702 1 1669 1670
-M V30 1703 1 1674 1669
-M V30 1704 1 1675 1669
-M V30 1705 1 1676 1670
-M V30 1706 1 1677 1670
-M V30 1707 1 1678 1679
-M V30 1708 1 1682 1678
-M V30 1709 1 1679 1680
-M V30 1710 1 1683 1679
-M V30 1711 1 1684 1679
-M V30 1712 2 1680 1681
-M V30 1713 1 1680 1685
-M V30 1714 1 1685 1686
-M V30 1715 1 1693 1685
-M V30 1716 1 1686 1689
-M V30 1717 1 1686 1687
-M V30 1718 1 1694 1686
-M V30 1719 2 1687 1688
-M V30 1720 1 1687 1697
-M V30 1721 1 1689 1690
-M V30 1722 1 1695 1689
-M V30 1723 1 1696 1689
-M V30 1724 2 1690 1691
-M V30 1725 2 1690 1692
-M V30 1726 1 1697 1698
-M V30 1727 1 1705 1697
-M V30 1728 1 1698 1701
-M V30 1729 1 1698 1699
-M V30 1730 1 1706 1698
-M V30 1731 2 1699 1700
-M V30 1732 1 1699 1709
-M V30 1733 1 1701 1702
-M V30 1734 1 1707 1701
-M V30 1735 1 1708 1701
-M V30 1736 2 1702 1703
-M V30 1737 2 1702 1704
-M V30 1738 1 1709 1710
-M V30 1739 1 1717 1709
-M V30 1740 1 1710 1713
-M V30 1741 1 1710 1711
-M V30 1742 1 1718 1710
-M V30 1743 2 1711 1712
-M V30 1744 1 1711 1728
-M V30 1745 1 1713 1715
-M V30 1746 1 1713 1714
-M V30 1747 1 1719 1713
-M V30 1748 1 1714 1716
-M V30 1749 1 1720 1714
-M V30 1750 1 1721 1714
-M V30 1751 1 1722 1715
-M V30 1752 1 1723 1715
-M V30 1753 1 1724 1715
-M V30 1754 1 1725 1716
-M V30 1755 1 1726 1716
-M V30 1756 1 1727 1716
-M V30 1757 1 1728 1729
-M V30 1758 1 1735 1728
-M V30 1759 1 1729 1732
-M V30 1760 1 1729 1730
-M V30 1761 1 1736 1729
-M V30 1762 2 1730 1731
-M V30 1763 1 1730 1744
-M V30 1764 1 1732 1733
-M V30 1765 1 1732 1734
-M V30 1766 1 1737 1732
-M V30 1767 1 1738 1733
-M V30 1768 1 1739 1733
-M V30 1769 1 1740 1733
-M V30 1770 1 1741 1734
-M V30 1771 1 1742 1734
-M V30 1772 1 1743 1734
-M V30 1773 1 1744 1745
-M V30 1774 1 1752 1744
-M V30 1775 1 1745 1748
-M V30 1776 1 1745 1746
-M V30 1777 1 1753 1745
-M V30 1778 2 1746 1747
-M V30 1779 1 1746 1763
-M V30 1780 1 1748 1749
-M V30 1781 1 1754 1748
-M V30 1782 1 1755 1748
-M V30 1783 1 1749 1750
-M V30 1784 1 1749 1751
-M V30 1785 1 1756 1749
-M V30 1786 1 1757 1750
-M V30 1787 1 1758 1750
-M V30 1788 1 1759 1750
-M V30 1789 1 1760 1751
-M V30 1790 1 1761 1751
-M V30 1791 1 1762 1751
-M V30 1792 1 1763 1764
-M V30 1793 1 1771 1763
-M V30 1794 1 1764 1767
-M V30 1795 1 1764 1765
-M V30 1796 1 1772 1764
-M V30 1797 2 1765 1766
-M V30 1798 1 1765 1780
-M V30 1799 1 1767 1768
-M V30 1800 1 1773 1767
-M V30 1801 1 1774 1767
-M V30 1802 1 1768 1769
-M V30 1803 1 1775 1768
-M V30 1804 1 1776 1768
-M V30 1805 1 1769 1770
-M V30 1806 1 1777 1770
-M V30 1807 1 1778 1770
-M V30 1808 1 1779 1770
-M V30 1809 1 1780 1781
-M V30 1810 1 1785 1780
-M V30 1811 1 1781 1784
-M V30 1812 1 1781 1782
-M V30 1813 1 1786 1781
-M V30 1814 2 1782 1783
-M V30 1815 1 1782 1790
-M V30 1816 1 1787 1784
-M V30 1817 1 1788 1784
-M V30 1818 1 1789 1784
-M V30 1819 1 1790 1791
-M V30 1820 1 1799 1790
-M V30 1821 1 1791 1794
-M V30 1822 1 1791 1792
-M V30 1823 1 1800 1791
-M V30 1824 2 1792 1793
-M V30 1825 1 1792 1805
-M V30 1826 1 1794 1795
-M V30 1827 1 1801 1794
-M V30 1828 1 1802 1794
-M V30 1829 1 1795 1796
-M V30 1830 1 1803 1795
-M V30 1831 1 1804 1795
-M V30 1832 2 1796 1797
-M V30 1833 2 1796 1798
-M V30 1834 1 1805 1806
-M V30 1835 1 1810 1805
-M V30 1836 1 1806 1809
-M V30 1837 1 1806 1807
-M V30 1838 1 1811 1806
-M V30 1839 2 1807 1808
-M V30 1840 1 1807 1815
-M V30 1841 1 1812 1809
-M V30 1842 1 1813 1809
-M V30 1843 1 1814 1809
-M V30 1844 1 1815 1816
-M V30 1845 1 1823 1815
-M V30 1846 1 1816 1819
-M V30 1847 1 1816 1817
-M V30 1848 1 1824 1816
-M V30 1849 2 1817 1818
-M V30 1850 1 1817 1834
-M V30 1851 1 1819 1820
-M V30 1852 1 1825 1819
-M V30 1853 1 1826 1819
-M V30 1854 1 1820 1821
-M V30 1855 1 1820 1822
-M V30 1856 1 1827 1820
-M V30 1857 1 1828 1821
-M V30 1858 1 1829 1821
-M V30 1859 1 1830 1821
-M V30 1860 1 1831 1822
-M V30 1861 1 1832 1822
-M V30 1862 1 1833 1822
-M V30 1863 1 1834 1835
-M V30 1864 1 1843 1834
-M V30 1865 1 1835 1838
-M V30 1866 1 1835 1836
-M V30 1867 1 1844 1835
-M V30 1868 2 1836 1837
-M V30 1869 1 1836 1849
-M V30 1870 1 1838 1839
-M V30 1871 1 1845 1838
-M V30 1872 1 1846 1838
-M V30 1873 1 1839 1840
-M V30 1874 1 1847 1839
-M V30 1875 1 1848 1839
-M V30 1876 2 1840 1841
-M V30 1877 2 1840 1842
-M V30 1878 1 1849 1850
-M V30 1879 1 1858 1849
-M V30 1880 1 1850 1853
-M V30 1881 1 1850 1851
-M V30 1882 1 1859 1850
-M V30 1883 2 1851 1852
-M V30 1884 1 1851 1871
-M V30 1885 1 1853 1854
-M V30 1886 1 1860 1853
-M V30 1887 1 1861 1853
-M V30 1888 1 1854 1855
-M V30 1889 1 1862 1854
-M V30 1890 1 1863 1854
-M V30 1891 1 1855 1856
-M V30 1892 1 1864 1855
-M V30 1893 1 1865 1855
-M V30 1894 1 1856 1857
-M V30 1895 1 1866 1856
-M V30 1896 1 1867 1856
-M V30 1897 1 1868 1857
-M V30 1898 1 1869 1857
-M V30 1899 1 1870 1857
-M V30 1900 1 1871 1872
-M V30 1901 1 1879 1871
-M V30 1902 1 1872 1875
-M V30 1903 1 1872 1873
-M V30 1904 1 1880 1872
-M V30 1905 2 1873 1874
-M V30 1906 1 1873 1890
-M V30 1907 1 1875 1876
-M V30 1908 1 1881 1875
-M V30 1909 1 1882 1875
-M V30 1910 1 1876 1877
-M V30 1911 1 1876 1878
-M V30 1912 1 1883 1876
-M V30 1913 1 1884 1877
-M V30 1914 1 1885 1877
-M V30 1915 1 1886 1877
-M V30 1916 1 1887 1878
-M V30 1917 1 1888 1878
-M V30 1918 1 1889 1878
-M V30 1919 1 1890 1891
-M V30 1920 1 1901 1890
-M V30 1921 1 1891 1894
-M V30 1922 1 1891 1892
-M V30 1923 1 1902 1891
-M V30 1924 2 1892 1893
-M V30 1925 1 1892 1910
-M V30 1926 1 1894 1895
-M V30 1927 1 1903 1894
-M V30 1928 1 1904 1894
-M V30 1929 1 1895 1896
-M V30 1930 1 1895 1897
-M V30 1931 1 1896 1898
-M V30 1932 1 1905 1896
-M V30 1933 1 1897 1899
-M V30 1934 1 1906 1897
-M V30 1935 1 1898 1900
-M V30 1936 1 1907 1898
-M V30 1937 1 1899 1900
-M V30 1938 1 1908 1899
-M V30 1939 1 1909 1900
-M V30 1940 1 1910 1911
-M V30 1941 1 1918 1910
-M V30 1942 1 1911 1914
-M V30 1943 1 1911 1912
-M V30 1944 1 1919 1911
-M V30 1945 2 1912 1913
-M V30 1946 1 1912 1929
-M V30 1947 1 1914 1915
-M V30 1948 1 1920 1914
-M V30 1949 1 1921 1914
-M V30 1950 1 1915 1916
-M V30 1951 1 1915 1917
-M V30 1952 1 1922 1915
-M V30 1953 1 1923 1916
-M V30 1954 1 1924 1916
-M V30 1955 1 1925 1916
-M V30 1956 1 1926 1917
-M V30 1957 1 1927 1917
-M V30 1958 1 1928 1917
-M V30 1959 1 1929 1930
-M V30 1960 1 1938 1929
-M V30 1961 1 1930 1933
-M V30 1962 1 1930 1931
-M V30 1963 1 1939 1930
-M V30 1964 2 1931 1932
-M V30 1965 1 1931 1946
-M V30 1966 1 1933 1934
-M V30 1967 1 1940 1933
-M V30 1968 1 1941 1933
-M V30 1969 1 1934 1935
-M V30 1970 1 1942 1934
-M V30 1971 1 1943 1934
-M V30 1972 2 1935 1936
-M V30 1973 1 1935 1937
-M V30 1974 1 1944 1937
-M V30 1975 1 1945 1937
-M V30 1976 1 1946 1947
-M V30 1977 1 1955 1946
-M V30 1978 1 1947 1950
-M V30 1979 1 1947 1948
-M V30 1980 1 1956 1947
-M V30 1981 2 1948 1949
-M V30 1982 1 1948 1968
-M V30 1983 1 1950 1951
-M V30 1984 1 1957 1950
-M V30 1985 1 1958 1950
-M V30 1986 1 1951 1952
-M V30 1987 1 1959 1951
-M V30 1988 1 1960 1951
-M V30 1989 1 1952 1953
-M V30 1990 1 1961 1952
-M V30 1991 1 1962 1952
-M V30 1992 1 1953 1954
-M V30 1993 1 1963 1953
-M V30 1994 1 1964 1953
-M V30 1995 1 1965 1954
-M V30 1996 1 1966 1954
-M V30 1997 1 1967 1954
-M V30 1998 1 1968 1969
-M V30 1999 1 1976 1968
-M V30 2000 1 1969 1972
-M V30 2001 1 1969 1970
-M V30 2002 1 1977 1969
-M V30 2003 2 1970 1971
-M V30 2004 1 1970 1987
-M V30 2005 1 1972 1974
-M V30 2006 1 1972 1973
-M V30 2007 1 1978 1972
-M V30 2008 1 1973 1975
-M V30 2009 1 1979 1973
-M V30 2010 1 1980 1973
-M V30 2011 1 1981 1974
-M V30 2012 1 1982 1974
-M V30 2013 1 1983 1974
-M V30 2014 1 1984 1975
-M V30 2015 1 1985 1975
-M V30 2016 1 1986 1975
-M V30 2017 1 1987 1988
-M V30 2018 1 1995 1987
-M V30 2019 1 1988 1991
-M V30 2020 1 1988 1989
-M V30 2021 1 1996 1988
-M V30 2022 2 1989 1990
-M V30 2023 1 1989 2001
-M V30 2024 1 1991 1992
-M V30 2025 1 1997 1991
-M V30 2026 1 1998 1991
-M V30 2027 2 1992 1993
-M V30 2028 1 1992 1994
-M V30 2029 1 1999 1994
-M V30 2030 1 2000 1994
-M V30 2031 1 2001 2002
-M V30 2032 1 2010 2001
-M V30 2033 1 2002 2005
-M V30 2034 1 2002 2003
-M V30 2035 1 2011 2002
-M V30 2036 2 2003 2004
-M V30 2037 1 2003 2016
-M V30 2038 1 2005 2006
-M V30 2039 1 2012 2005
-M V30 2040 1 2013 2005
-M V30 2041 1 2006 2007
-M V30 2042 1 2014 2006
-M V30 2043 1 2015 2006
-M V30 2044 2 2007 2008
-M V30 2045 2 2007 2009
-M V30 2046 1 2016 2017
-M V30 2047 1 2034 2016
-M V30 2048 1 2017 2020
-M V30 2049 1 2017 2018
-M V30 2050 1 2024 2017
-M V30 2051 2 2018 2019
-M V30 2052 1 2020 2021
-M V30 2053 1 2025 2020
-M V30 2054 1 2026 2020
-M V30 2055 1 2021 2022
-M V30 2056 1 2021 2023
-M V30 2057 1 2027 2021
-M V30 2058 1 2028 2022
-M V30 2059 1 2029 2022
-M V30 2060 1 2030 2022
-M V30 2061 1 2031 2023
-M V30 2062 1 2032 2023
-M V30 2063 1 2033 2023
-M V30 END BOND
-M V30 END CTAB
-M END
-$$$$
diff --git a/input_files/BRD4/sd/Alprazolam.sd b/input_files/BRD4/sd/Alprazolam.sd
deleted file mode 100644
index 96ce873..0000000
--- a/input_files/BRD4/sd/Alprazolam.sd
+++ /dev/null
@@ -1,83 +0,0 @@
-08H
- OpenBabel07261717083D
-
- 37 40 0 0 1 0 0 0 0 0999 V2000
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- 2.3790 0.2880 13.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9870 1.2310 12.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 3.3260 0.9880 11.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0650 -0.2910 11.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4600 -1.2450 11.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 1.8610 -2.7750 9.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4310 -1.8170 8.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8340 -4.1020 9.7850 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2330 -4.6440 10.8780 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4940 -3.6520 11.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8900 -3.8190 13.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 1.5060 -1.9220 14.0440 C 0 0 2 0 0 0 0 0 0 0 0 0
- 0.3490 -1.5560 14.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.3930 -0.4170 14.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5570 -0.0930 15.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0000 -0.8770 16.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2580 -1.9990 16.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1050 -2.3250 15.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1190 0.5180 14.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7540 1.7240 10.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3200 -0.5180 10.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1760 -2.3830 7.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
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- 0.5810 -1.2500 9.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7920 -3.2820 13.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0850 -4.8400 13.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8580 -3.5770 14.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3200 -1.5980 14.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0740 0.2040 13.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0980 0.7420 14.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
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-M END
-$$$$
diff --git a/input_files/BRD4/sd/Bzt-7.sd b/input_files/BRD4/sd/Bzt-7.sd
deleted file mode 100644
index dcf9b56..0000000
--- a/input_files/BRD4/sd/Bzt-7.sd
+++ /dev/null
@@ -1,83 +0,0 @@
-08K
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-
- 37 40 0 0 0 0 0 0 0 0999 V2000
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-M END
-$$$$
diff --git a/input_files/BRD4/sd/Compound-3.sd b/input_files/BRD4/sd/Compound-3.sd
deleted file mode 100644
index 0b6fb1b..0000000
--- a/input_files/BRD4/sd/Compound-3.sd
+++ /dev/null
@@ -1,99 +0,0 @@
-1XB
- OpenBabel07261717083D
-
- 45 48 0 0 1 0 0 0 0 0999 V2000
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-M END
-$$$$
diff --git a/input_files/BRD4/sd/Compound-4.sd b/input_files/BRD4/sd/Compound-4.sd
deleted file mode 100644
index 95e4f7e..0000000
--- a/input_files/BRD4/sd/Compound-4.sd
+++ /dev/null
@@ -1,64 +0,0 @@
-25O
- OpenBabel07261717093D
-
- 28 30 0 0 0 0 0 0 0 0999 V2000
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-M END
-$$$$
diff --git a/input_files/BRD4/sd/Compound-8a.sd b/input_files/BRD4/sd/Compound-8a.sd
deleted file mode 100644
index 144784a..0000000
--- a/input_files/BRD4/sd/Compound-8a.sd
+++ /dev/null
@@ -1,60 +0,0 @@
-L8A
- OpenBabel07261717093D
-
- 26 28 0 0 0 0 0 0 0 0999 V2000
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-M END
-$$$$
diff --git a/input_files/BRD4/sd/JQ1.sd b/input_files/BRD4/sd/JQ1.sd
deleted file mode 100644
index 0abe5bf..0000000
--- a/input_files/BRD4/sd/JQ1.sd
+++ /dev/null
@@ -1,121 +0,0 @@
-JQ1
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-
- 56 59 0 0 1 0 0 0 0 0999 V2000
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- 29 56 1 1 0 0 0
-M END
-$$$$
diff --git a/input_files/BRD4/sd/Quinazolin.sd b/input_files/BRD4/sd/Quinazolin.sd
deleted file mode 100644
index 823167f..0000000
--- a/input_files/BRD4/sd/Quinazolin.sd
+++ /dev/null
@@ -1,51 +0,0 @@
-15F
- OpenBabel07261717093D
-
- 22 23 0 0 0 0 0 0 0 0999 V2000
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-M END
-$$$$
diff --git a/input_files/BRD4/sd/RVX-208.sd b/input_files/BRD4/sd/RVX-208.sd
deleted file mode 100644
index ceb2930..0000000
--- a/input_files/BRD4/sd/RVX-208.sd
+++ /dev/null
@@ -1,106 +0,0 @@
-1K0
- OpenBabel07261717093D
-
- 49 51 0 0 0 0 0 0 0 0999 V2000
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-M END
-$$$$
diff --git a/input_files/BRD4/sd/RVX-OH.sd b/input_files/BRD4/sd/RVX-OH.sd
deleted file mode 100644
index 35cb47b..0000000
--- a/input_files/BRD4/sd/RVX-OH.sd
+++ /dev/null
@@ -1,92 +0,0 @@
-1K0
- OpenBabel07261717093D
-
- 42 44 0 0 0 0 0 0 0 0999 V2000
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-M END
-$$$$
diff --git a/input_files/BRD4/sd/XD1.sd b/input_files/BRD4/sd/XD1.sd
deleted file mode 100644
index 36b3ca6..0000000
--- a/input_files/BRD4/sd/XD1.sd
+++ /dev/null
@@ -1,110 +0,0 @@
-2SJ
- OpenBabel07261717103D
-
- 51 53 0 0 1 0 0 0 0 0999 V2000
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-M END
-$$$$
diff --git a/input_files/BRD4/sdf/ligand-1.sdf b/input_files/BRD4/sdf/ligand-1.sdf
new file mode 100644
index 0000000..43cf67f
--- /dev/null
+++ b/input_files/BRD4/sdf/ligand-1.sdf
@@ -0,0 +1,59 @@
+BRD4, Ligand 1
+ -ISIS- 3D
+
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+ 1.6740 0.4080 13.9570 C 0 0 0 0 0
+ 1.7100 -0.7140 13.1300 C 0 0 0 0 0
+ 1.8440 -0.8220 9.3340 H 0 0 0 0 0
+ 1.8940 -3.8280 7.0110 H 0 0 0 0 0
+ 2.4830 -2.1830 6.9960 H 0 0 0 0 0
+ 0.8100 -2.5080 7.3820 H 0 0 0 0 0
+ 3.6820 -5.3710 13.4500 H 0 0 0 0 0
+ 3.5640 0.5410 10.6380 H 0 0 0 0 0
+ 3.4990 2.4950 12.0770 H 0 0 0 0 0
+ 2.2980 2.4090 14.1850 H 0 0 0 0 0
+ 1.1650 0.3720 14.8540 H 0 0 0 0 0
+ 1.2260 -1.5800 13.4140 H 0 0 0 0 0
+ 1 3 1 0 0 0
+ 1 5 1 0 0 0
+ 1 7 1 0 0 0
+ 2 7 1 0 0 0
+ 2 8 2 0 0 0
+ 3 10 2 0 0 0
+ 4 7 2 0 0 0
+ 4 10 1 0 0 0
+ 5 6 2 0 0 0
+ 5 11 1 0 0 0
+ 6 8 1 0 0 0
+ 6 17 1 0 0 0
+ 8 9 1 0 0 0
+ 9 18 1 0 0 0
+ 9 19 1 0 0 0
+ 9 20 1 0 0 0
+ 10 21 1 0 0 0
+ 11 12 1 0 0 0
+ 11 16 2 0 0 0
+ 12 13 2 0 0 0
+ 12 22 1 0 0 0
+ 13 14 1 0 0 0
+ 13 23 1 0 0 0
+ 14 15 2 0 0 0
+ 14 24 1 0 0 0
+ 15 16 1 0 0 0
+ 15 25 1 0 0 0
+ 16 26 1 0 0 0
+M END
diff --git a/input_files/BRD4/sdf/ligand-10.sdf b/input_files/BRD4/sdf/ligand-10.sdf
new file mode 100644
index 0000000..80dbdbe
--- /dev/null
+++ b/input_files/BRD4/sdf/ligand-10.sdf
@@ -0,0 +1,98 @@
+BRD4, Ligand 10
+ -ISIS- 3D
+
+ 45 48 0 0 0 0 0 0 0 0 0
+ -0.4560 -0.7180 14.5920 C 0 0 0 0 0
+ -0.0210 -2.3470 16.2980 C 0 0 0 0 0
+ -1.6270 -0.3260 15.2100 C 0 0 0 0 0
+ -1.1970 -1.9620 16.9150 C 0 0 0 0 0
+ 2.3920 -2.4660 11.6170 C 0 0 0 0 0
+ 0.3470 -1.7090 15.1310 C 0 0 0 0 0
+ 2.1870 -1.0500 13.5970 C 0 0 0 0 0
+ 2.4960 0.2850 14.0180 C 0 0 0 0 0
+ -1.9890 -0.9610 16.3800 C 0 0 0 0 0
+ 2.5060 -1.2410 12.2620 C 0 0 0 0 0
+ 2.7210 -3.6030 12.3080 C 0 0 0 0 0
+ 2.0480 -2.8820 10.3070 C 0 0 0 0 0
+ 3.0530 1.0370 12.9970 C 0 0 0 0 0
+ 1.5800 -2.0950 14.4180 C 0 0 0 0 0
+ 3.9020 -5.1620 15.5670 C 0 0 0 0 0
+ 3.1440 -3.7250 13.7230 C 0 0 0 0 0
+ 2.2970 0.8110 15.3840 C 0 0 0 0 0
+ 1.6290 -2.0830 9.1420 C 0 0 0 0 0
+ 3.5140 2.4400 13.0160 C 0 0 0 0 0
+ 3.5220 -5.1320 14.1180 C 0 0 0 0 0
+ 2.1540 -4.2160 10.2220 N 0 0 0 0 0
+ 1.9630 -3.3410 14.4970 N 0 0 0 0 0
+ 3.7400 -6.4120 16.1060 N 0 0 0 0 0
+ 4.3180 -4.1940 16.1890 O 0 0 0 0 0
+ 2.5670 -4.6750 11.4770 O 0 0 0 0 0
+ 3.1830 0.1500 11.5300 S 0 0 0 0 0
+ -3.4570 -0.4830 17.1650 Cl 0 0 0 0 0
+ -0.1730 -0.2630 13.7100 H 0 0 0 0 0
+ 0.5670 -3.0930 16.7000 H 0 0 0 0 0
+ -2.2150 0.4210 14.8080 H 0 0 0 0 0
+ -1.4890 -2.4280 17.7880 H 0 0 0 0 0
+ 4.0110 -3.1210 13.8920 H 0 0 0 0 0
+ 2.6100 1.8340 15.4220 H 0 0 0 0 0
+ 2.8760 0.2350 16.0760 H 0 0 0 0 0
+ 1.2610 0.7450 15.6440 H 0 0 0 0 0
+ 1.4480 -2.7320 8.3110 H 0 0 0 0 0
+ 2.4020 -1.3880 8.8900 H 0 0 0 0 0
+ 0.7330 -1.5490 9.3790 H 0 0 0 0 0
+ 3.8920 2.7040 12.0510 H 0 0 0 0 0
+ 4.2890 2.5510 13.7450 H 0 0 0 0 0
+ 2.6950 3.0810 13.2660 H 0 0 0 0 0
+ 4.3510 -5.4580 13.5250 H 0 0 0 0 0
+ 2.6880 -5.7830 13.9560 H 0 0 0 0 0
+ 3.4000 -7.1480 15.5480 H 0 0 0 0 0
+ 3.9640 -6.5730 17.0510 H 0 0 0 0 0
+ 1 3 1 0 0 0
+ 1 6 2 0 0 0
+ 1 28 1 0 0 0
+ 2 4 2 0 0 0
+ 2 6 1 0 0 0
+ 2 29 1 0 0 0
+ 3 9 2 0 0 0
+ 3 30 1 0 0 0
+ 4 9 1 0 0 0
+ 4 31 1 0 0 0
+ 5 10 1 0 0 0
+ 5 11 2 0 0 0
+ 5 12 1 0 0 0
+ 6 14 1 0 0 0
+ 7 8 1 0 0 0
+ 7 10 2 0 0 0
+ 7 14 1 0 0 0
+ 8 13 2 0 0 0
+ 8 17 1 0 0 0
+ 9 27 1 0 0 0
+ 10 26 1 0 0 0
+ 11 16 1 0 0 0
+ 11 25 1 0 0 0
+ 12 18 1 0 0 0
+ 12 21 2 0 0 0
+ 13 19 1 0 0 0
+ 13 26 1 0 0 0
+ 14 22 2 0 0 0
+ 15 20 1 0 0 0
+ 15 23 1 0 0 0
+ 15 24 2 0 0 0
+ 16 20 1 0 0 0
+ 16 22 1 0 0 0
+ 16 32 1 0 0 0
+ 17 33 1 0 0 0
+ 17 34 1 0 0 0
+ 17 35 1 0 0 0
+ 18 36 1 0 0 0
+ 18 37 1 0 0 0
+ 18 38 1 0 0 0
+ 19 39 1 0 0 0
+ 19 40 1 0 0 0
+ 19 41 1 0 0 0
+ 20 42 1 0 0 0
+ 20 43 1 0 0 0
+ 21 25 1 0 0 0
+ 23 44 1 0 0 0
+ 23 45 1 0 0 0
+M END
diff --git a/input_files/BRD4/sdf/ligand-2.sdf b/input_files/BRD4/sdf/ligand-2.sdf
new file mode 100644
index 0000000..8ea606e
--- /dev/null
+++ b/input_files/BRD4/sdf/ligand-2.sdf
@@ -0,0 +1,63 @@
+BRD4, Ligand 2
+ -ISIS- 3D
+
+ 28 30 0 0 0 0 0 0 0 0 0
+ 2.3290 -0.4450 12.7930 C 0 0 0 0 0
+ 2.7590 0.8410 12.6090 C 0 0 0 0 0
+ 2.6270 1.7630 13.6140 C 0 0 0 0 0
+ 2.8130 -4.6970 13.0350 C 0 0 0 0 0
+ 2.0240 1.4500 14.7790 C 0 0 0 0 0
+ 1.5500 0.2180 14.9900 C 0 0 0 0 0
+ 1.7130 -0.7570 14.0030 C 0 0 0 0 0
+ 2.3660 -3.8640 11.0930 C 0 0 0 0 0
+ 2.0930 -3.6140 9.8130 N 0 0 0 0 0
+ 2.5720 -5.0630 11.7030 N 0 0 0 0 0
+ 2.2010 -1.4470 11.7510 C 0 0 0 0 0
+ 3.1010 -5.7000 13.9740 N 0 0 0 0 0
+ 1.8860 -2.2960 9.4870 C 0 0 0 0 0
+ 1.5410 -1.8970 8.0400 C 0 0 0 0 0
+ 2.7610 -3.3370 13.3270 N 0 0 0 0 0
+ 2.4620 -2.7980 12.1030 N 0 0 0 0 0
+ 1.9410 -1.2450 10.4130 C 0 0 0 0 0
+ 3.1840 1.1170 11.7100 H 0 0 0 0 0
+ 2.9970 2.7170 13.4770 H 0 0 0 0 0
+ 1.9280 2.1680 15.5140 H 0 0 0 0 0
+ 1.0680 -0.0110 15.8740 H 0 0 0 0 0
+ 1.3740 -1.7170 14.1720 H 0 0 0 0 0
+ 3.1210 -6.6440 13.6950 H 0 0 0 0 0
+ 3.2830 -5.4590 14.9110 H 0 0 0 0 0
+ 1.5260 -2.7710 7.4230 H 0 0 0 0 0
+ 2.2780 -1.2140 7.6730 H 0 0 0 0 0
+ 0.5790 -1.4290 8.0190 H 0 0 0 0 0
+ 1.7800 -0.2820 10.0790 H 0 0 0 0 0
+ 1 2 1 0 0 0
+ 1 7 2 0 0 0
+ 1 11 1 0 0 0
+ 2 3 2 0 0 0
+ 2 18 1 0 0 0
+ 3 5 1 0 0 0
+ 3 19 1 0 0 0
+ 4 10 1 0 0 0
+ 4 12 1 0 0 0
+ 4 15 2 0 0 0
+ 5 6 2 0 0 0
+ 5 20 1 0 0 0
+ 6 7 1 0 0 0
+ 6 21 1 0 0 0
+ 7 22 1 0 0 0
+ 8 9 1 0 0 0
+ 8 10 2 0 0 0
+ 8 16 1 0 0 0
+ 9 13 2 0 0 0
+ 11 16 1 0 0 0
+ 11 17 2 0 0 0
+ 12 23 1 0 0 0
+ 12 24 1 0 0 0
+ 13 14 1 0 0 0
+ 13 17 1 0 0 0
+ 14 25 1 0 0 0
+ 14 26 1 0 0 0
+ 14 27 1 0 0 0
+ 15 16 1 0 0 0
+ 17 28 1 0 0 0
+M END
diff --git a/input_files/BRD4/sdf/ligand-3.sdf b/input_files/BRD4/sdf/ligand-3.sdf
new file mode 100644
index 0000000..4725b26
--- /dev/null
+++ b/input_files/BRD4/sdf/ligand-3.sdf
@@ -0,0 +1,109 @@
+BRD4, Ligand 3
+ -ISIS- 3D
+
+ 51 53 0 0 0 0 0 0 0 0 0
+ -2.5980 -1.6620 17.4180 O 0 0 0 0 0
+ -1.5620 -1.8410 16.7820 C 0 0 0 0 0
+ -1.0610 -3.2230 16.6120 C 0 0 0 0 0
+ -0.8630 -0.8230 16.2620 N 0 0 0 0 0
+ 0.3210 -0.9980 15.4410 C 0 0 0 0 0
+ 1.5100 -1.5290 16.2010 C 0 0 0 0 0
+ 1.5040 -1.3380 17.5310 C 0 0 0 0 0
+ 0.7010 0.3120 14.7470 C 0 0 0 0 0
+ 1.9070 0.1900 13.8120 C 0 0 0 0 0
+ 2.0470 -1.1760 13.1630 C 0 0 0 0 0
+ 1.8890 -1.3140 11.7880 C 0 0 0 0 0
+ 2.0180 -2.5530 11.1740 C 0 0 0 0 0
+ 2.2970 -3.6630 11.9290 C 0 0 0 0 0
+ 2.4760 -3.5350 13.2870 C 0 0 0 0 0
+ 2.7490 -4.6590 14.0140 O 0 0 0 0 0
+ 1.7330 -5.1660 14.8800 C 0 0 0 0 0
+ 2.4860 -4.8720 11.3240 O 0 0 0 0 0
+ 1.4570 -5.8030 11.2690 C 0 0 0 0 0
+ 1.8780 -2.7410 9.8250 O 0 0 0 0 0
+ 1.5630 -1.6740 8.9450 C 0 0 0 0 0
+ 2.3450 -2.2940 13.9160 C 0 0 0 0 0
+ 2.5380 -2.1990 15.4060 C 0 0 0 0 0
+ 3.6970 -2.7550 15.8300 C 0 0 0 0 0
+ 4.2500 -2.8990 17.1550 C 0 0 0 0 0
+ 3.7300 -2.4760 18.3070 C 0 0 0 0 0
+ 2.4870 -1.7540 18.5270 C 0 0 0 0 0
+ 2.2110 -1.4770 19.6910 O 0 0 0 0 0
+ 4.4140 -2.7540 19.3990 O 0 0 0 0 0
+ -0.1570 -3.2070 16.0390 H 0 0 0 0 0
+ -1.7970 -3.8090 16.1020 H 0 0 0 0 0
+ -0.8670 -3.6530 17.5730 H 0 0 0 0 0
+ -1.1690 0.0940 16.4470 H 0 0 0 0 0
+ 0.0590 -1.7360 14.7120 H 0 0 0 0 0
+ 0.6890 -0.8240 17.9010 H 0 0 0 0 0
+ -0.1380 0.6450 14.1730 H 0 0 0 0 0
+ 0.9730 1.0040 15.5160 H 0 0 0 0 0
+ 1.8090 0.9220 13.0380 H 0 0 0 0 0
+ 2.7810 0.3400 14.4110 H 0 0 0 0 0
+ 1.6730 -0.4830 11.2150 H 0 0 0 0 0
+ 2.0930 -6.0420 15.3770 H 0 0 0 0 0
+ 0.8650 -5.4130 14.3050 H 0 0 0 0 0
+ 1.4800 -4.4220 15.6060 H 0 0 0 0 0
+ 1.7970 -6.6800 10.7590 H 0 0 0 0 0
+ 0.6250 -5.3840 10.7430 H 0 0 0 0 0
+ 1.1570 -6.0620 12.2630 H 0 0 0 0 0
+ 1.5020 -2.0440 7.9430 H 0 0 0 0 0
+ 2.3260 -0.9260 9.0030 H 0 0 0 0 0
+ 0.6230 -1.2470 9.2250 H 0 0 0 0 0
+ 4.2860 -3.1420 15.0760 H 0 0 0 0 0
+ 5.1570 -3.3880 17.2180 H 0 0 0 0 0
+ 5.2260 -3.2180 19.3380 H 0 0 0 0 0
+ 1 2 2 0 0 0
+ 2 3 1 0 0 0
+ 2 4 1 0 0 0
+ 3 29 1 0 0 0
+ 3 30 1 0 0 0
+ 3 31 1 0 0 0
+ 4 5 1 0 0 0
+ 4 32 1 0 0 0
+ 5 6 1 0 0 0
+ 5 8 1 0 0 0
+ 5 33 1 0 0 0
+ 6 7 2 0 0 0
+ 6 22 1 0 0 0
+ 7 26 1 0 0 0
+ 7 34 1 0 0 0
+ 8 9 1 0 0 0
+ 8 35 1 0 0 0
+ 8 36 1 0 0 0
+ 9 10 1 0 0 0
+ 9 37 1 0 0 0
+ 9 38 1 0 0 0
+ 10 11 1 0 0 0
+ 10 21 2 0 0 0
+ 11 12 2 0 0 0
+ 11 39 1 0 0 0
+ 12 13 1 0 0 0
+ 12 19 1 0 0 0
+ 13 14 2 0 0 0
+ 13 17 1 0 0 0
+ 14 15 1 0 0 0
+ 14 21 1 0 0 0
+ 15 16 1 0 0 0
+ 16 40 1 0 0 0
+ 16 41 1 0 0 0
+ 16 42 1 0 0 0
+ 17 18 1 0 0 0
+ 18 43 1 0 0 0
+ 18 44 1 0 0 0
+ 18 45 1 0 0 0
+ 19 20 1 0 0 0
+ 20 46 1 0 0 0
+ 20 47 1 0 0 0
+ 20 48 1 0 0 0
+ 21 22 1 0 0 0
+ 22 23 2 0 0 0
+ 23 24 1 0 0 0
+ 23 49 1 0 0 0
+ 24 25 2 0 0 0
+ 24 50 1 0 0 0
+ 25 26 1 0 0 0
+ 25 28 1 0 0 0
+ 26 27 2 0 0 0
+ 28 51 1 0 0 0
+M END
diff --git a/input_files/BRD4/sdf/ligand-4.sdf b/input_files/BRD4/sdf/ligand-4.sdf
new file mode 100644
index 0000000..3a9c774
--- /dev/null
+++ b/input_files/BRD4/sdf/ligand-4.sdf
@@ -0,0 +1,50 @@
+BRD4, Ligand 4
+ -ISIS- 3D
+
+ 22 23 0 0 0 0 0 0 0 0 0
+ 2.0570 -4.8250 10.0430 O 0 0 0 0 0
+ 2.2400 -3.7540 10.6870 C 0 0 0 0 0
+ 2.7280 -3.7680 12.0360 N 0 0 0 0 0
+ 2.5890 -2.6440 12.8810 C 0 0 0 0 0
+ 2.6070 -2.7850 14.2840 C 0 0 0 0 0
+ 2.4460 -1.6990 15.1050 C 0 0 0 0 0
+ 2.2740 -0.4380 14.5660 C 0 0 0 0 0
+ 2.1310 1.0990 15.7350 Br 0 0 0 0 0
+ 2.3150 -0.2740 13.1790 C 0 0 0 0 0
+ 2.4260 -1.3780 12.3190 C 0 0 0 0 0
+ 2.4780 -1.2660 10.8920 C 0 0 0 0 0
+ 2.0200 -2.5260 10.1550 N 0 0 0 0 0
+ 1.6400 -2.3580 8.7460 C 0 0 0 0 0
+ 3.1690 -4.5780 12.3800 H 0 0 0 0 0
+ 2.7430 -3.7200 14.6990 H 0 0 0 0 0
+ 2.4530 -1.8240 16.1290 H 0 0 0 0 0
+ 2.2630 0.6760 12.7790 H 0 0 0 0 0
+ 1.8480 -0.4540 10.5940 H 0 0 0 0 0
+ 3.5030 -1.1080 10.6300 H 0 0 0 0 0
+ 1.3400 -3.3030 8.3420 H 0 0 0 0 0
+ 2.4760 -1.9830 8.1930 H 0 0 0 0 0
+ 0.8270 -1.6660 8.6760 H 0 0 0 0 0
+ 1 2 2 0 0 0
+ 2 3 1 0 0 0
+ 2 12 1 0 0 0
+ 3 4 1 0 0 0
+ 3 14 1 0 0 0
+ 4 5 1 0 0 0
+ 4 10 2 0 0 0
+ 5 6 2 0 0 0
+ 5 15 1 0 0 0
+ 6 7 1 0 0 0
+ 6 16 1 0 0 0
+ 7 8 1 0 0 0
+ 7 9 2 0 0 0
+ 9 10 1 0 0 0
+ 9 17 1 0 0 0
+ 10 11 1 0 0 0
+ 11 12 1 0 0 0
+ 11 18 1 0 0 0
+ 11 19 1 0 0 0
+ 12 13 1 0 0 0
+ 13 20 1 0 0 0
+ 13 21 1 0 0 0
+ 13 22 1 0 0 0
+M END
diff --git a/input_files/BRD4/sdf/ligand-5.sdf b/input_files/BRD4/sdf/ligand-5.sdf
new file mode 100644
index 0000000..3fb7ce4
--- /dev/null
+++ b/input_files/BRD4/sdf/ligand-5.sdf
@@ -0,0 +1,82 @@
+BRD4, Ligand 5
+ -ISIS- 3D
+
+ 37 40 0 0 0 0 0 0 0 0 0
+ 2.1290 -0.9870 13.1590 C 0 0 0 0 0
+ 2.3790 0.2880 13.6910 C 0 0 0 0 0
+ 2.9870 1.2310 12.8720 C 0 0 0 0 0
+ 3.3180 2.8300 13.4830 Cl 0 0 0 0 0
+ 3.3260 0.9880 11.5350 C 0 0 0 0 0
+ 3.0650 -0.2910 11.0120 C 0 0 0 0 0
+ 2.4600 -1.2450 11.8200 C 0 0 0 0 0
+ 2.2610 -2.4640 11.1890 N 0 0 0 0 0
+ 1.8610 -2.7750 9.9270 C 0 0 0 0 0
+ 1.4310 -1.8170 8.8000 C 0 0 0 0 0
+ 1.8340 -4.1020 9.7850 N 0 0 0 0 0
+ 2.2330 -4.6440 10.8780 N 0 0 0 0 0
+ 2.4940 -3.6520 11.7600 C 0 0 0 0 0
+ 2.8900 -3.8190 13.1940 C 0 0 0 0 0
+ 1.7470 -3.2490 13.9570 N 0 0 0 0 0
+ 1.5060 -1.9220 14.0440 C 0 0 0 0 0
+ 0.3490 -1.5560 14.8260 C 0 0 0 0 0
+ -0.3930 -0.4170 14.5250 C 0 0 0 0 0
+ -1.5570 -0.0930 15.2240 C 0 0 0 0 0
+ -2.0000 -0.8770 16.2860 C 0 0 0 0 0
+ -1.2580 -1.9990 16.5980 C 0 0 0 0 0
+ -0.1050 -2.3250 15.8900 C 0 0 0 0 0
+ 2.1190 0.5180 14.6630 H 0 0 0 0 0
+ 3.7540 1.7240 10.9520 H 0 0 0 0 0
+ 3.3200 -0.5180 10.0380 H 0 0 0 0 0
+ 1.1760 -2.3830 7.9290 H 0 0 0 0 0
+ 2.2370 -1.1520 8.5700 H 0 0 0 0 0
+ 0.5810 -1.2500 9.1190 H 0 0 0 0 0
+ 3.7920 -3.2820 13.4040 H 0 0 0 0 0
+ 3.0850 -4.8400 13.4490 H 0 0 0 0 0
+ 1.8580 -3.5770 14.9160 H 0 0 0 0 0
+ 2.3200 -1.5980 14.6580 H 0 0 0 0 0
+ -0.0740 0.2040 13.7650 H 0 0 0 0 0
+ -2.0980 0.7420 14.9490 H 0 0 0 0 0
+ -2.8490 -0.6300 16.8180 H 0 0 0 0 0
+ -1.5650 -2.6080 17.3720 H 0 0 0 0 0
+ 0.4290 -3.1640 16.1640 H 0 0 0 0 0
+ 1 2 1 0 0 0
+ 1 7 2 0 0 0
+ 1 16 1 0 0 0
+ 2 3 2 0 0 0
+ 2 23 1 0 0 0
+ 3 4 1 0 0 0
+ 3 5 1 0 0 0
+ 5 6 2 0 0 0
+ 5 24 1 0 0 0
+ 6 7 1 0 0 0
+ 6 25 1 0 0 0
+ 7 8 1 0 0 0
+ 8 9 1 0 0 0
+ 8 13 1 0 0 0
+ 9 10 1 0 0 0
+ 9 11 2 0 0 0
+ 10 26 1 0 0 0
+ 10 27 1 0 0 0
+ 10 28 1 0 0 0
+ 11 12 1 0 0 0
+ 12 13 2 0 0 0
+ 13 14 1 0 0 0
+ 14 15 1 0 0 0
+ 14 29 1 0 0 0
+ 14 30 1 0 0 0
+ 15 16 1 0 0 0
+ 15 31 1 0 0 0
+ 16 17 1 0 0 0
+ 16 32 1 0 0 0
+ 17 18 1 0 0 0
+ 17 22 2 0 0 0
+ 18 19 2 0 0 0
+ 18 33 1 0 0 0
+ 19 20 1 0 0 0
+ 19 34 1 0 0 0
+ 20 21 2 0 0 0
+ 20 35 1 0 0 0
+ 21 22 1 0 0 0
+ 21 36 1 0 0 0
+ 22 37 1 0 0 0
+M END
diff --git a/input_files/BRD4/sdf/ligand-6.sdf b/input_files/BRD4/sdf/ligand-6.sdf
new file mode 100644
index 0000000..cb1ebd1
--- /dev/null
+++ b/input_files/BRD4/sdf/ligand-6.sdf
@@ -0,0 +1,105 @@
+BRD4, Ligand 6
+ -ISIS- 3D
+
+ 49 51 0 0 0 0 0 0 0 0 0
+ 2.5440 1.0790 12.3730 O 0 0 0 0 0
+ 2.6960 1.5850 13.7160 C 0 0 0 0 0
+ 2.5440 -0.3150 12.2440 C 0 0 0 0 0
+ 2.3270 -0.8650 10.9970 C 0 0 0 0 0
+ 2.2710 -2.2500 10.8730 C 0 0 0 0 0
+ 2.5640 -5.2610 13.0620 N 0 0 0 0 0
+ 1.5670 -1.9880 8.4960 C 0 0 0 0 0
+ 2.0400 -2.8230 9.6390 O 0 0 0 0 0
+ 2.4560 -3.0890 11.9740 C 0 0 0 0 0
+ 4.2340 -7.9140 18.6430 O 0 0 0 0 0
+ 2.8670 -3.2920 14.4230 N 0 0 0 0 0
+ 2.3840 -4.5480 11.8210 C 0 0 0 0 0
+ 2.7770 -4.6200 14.2770 C 0 0 0 0 0
+ 6.1530 -9.4750 20.2080 O 0 0 0 0 0
+ 2.2030 -5.2120 10.7900 O 0 0 0 0 0
+ 3.0080 -5.4910 15.5000 C 0 0 0 0 0
+ 3.2760 -6.8410 15.3030 C 0 0 0 0 0
+ 3.6340 -7.6610 16.3800 C 0 0 0 0 0
+ 3.9320 -9.1210 16.1180 C 0 0 0 0 0
+ 3.7410 -7.1070 17.6250 C 0 0 0 0 0
+ 5.6580 -7.7100 18.7820 C 0 0 0 0 0
+ 6.2500 -9.1430 18.8430 C 0 0 0 0 0
+ 3.4820 -5.7410 17.8840 C 0 0 0 0 0
+ 3.6820 -5.1610 19.2650 C 0 0 0 0 0
+ 3.0890 -4.9160 16.8020 C 0 0 0 0 0
+ 2.7030 -2.5300 13.2410 C 0 0 0 0 0
+ 2.7640 -1.1260 13.3960 C 0 0 0 0 0
+ 2.6820 2.6550 13.6980 H 0 0 0 0 0
+ 3.6270 1.2470 14.1210 H 0 0 0 0 0
+ 1.8920 1.2280 14.3250 H 0 0 0 0 0
+ 2.2080 -0.2590 10.1700 H 0 0 0 0 0
+ 2.5350 -6.2450 13.0480 H 0 0 0 0 0
+ 1.4460 -2.6050 7.6300 H 0 0 0 0 0
+ 2.2870 -1.2230 8.2910 H 0 0 0 0 0
+ 0.6300 -1.5370 8.7470 H 0 0 0 0 0
+ 6.5040 -10.3680 20.3490 H 0 0 0 0 0
+ 3.2100 -7.2420 14.3540 H 0 0 0 0 0
+ 3.7840 -9.3350 15.0800 H 0 0 0 0 0
+ 3.2760 -9.7300 16.7050 H 0 0 0 0 0
+ 4.9470 -9.3310 16.3840 H 0 0 0 0 0
+ 5.8770 -7.1710 19.6800 H 0 0 0 0 0
+ 6.0670 -7.1340 17.9790 H 0 0 0 0 0
+ 7.2690 -9.1510 18.5180 H 0 0 0 0 0
+ 5.7390 -9.8350 18.2060 H 0 0 0 0 0
+ 3.4340 -4.1200 19.2540 H 0 0 0 0 0
+ 4.7040 -5.2810 19.5580 H 0 0 0 0 0
+ 3.0500 -5.6710 19.9610 H 0 0 0 0 0
+ 2.8660 -3.9200 16.9530 H 0 0 0 0 0
+ 2.9620 -0.7010 14.3150 H 0 0 0 0 0
+ 1 2 1 0 0 0
+ 1 3 1 0 0 0
+ 2 28 1 0 0 0
+ 2 29 1 0 0 0
+ 2 30 1 0 0 0
+ 3 4 1 0 0 0
+ 3 27 2 0 0 0
+ 4 5 2 0 0 0
+ 4 31 1 0 0 0
+ 5 8 1 0 0 0
+ 5 9 1 0 0 0
+ 6 12 1 0 0 0
+ 6 13 1 0 0 0
+ 6 32 1 0 0 0
+ 7 8 1 0 0 0
+ 7 33 1 0 0 0
+ 7 34 1 0 0 0
+ 7 35 1 0 0 0
+ 9 12 1 0 0 0
+ 9 26 2 0 0 0
+ 10 20 1 0 0 0
+ 10 21 1 0 0 0
+ 11 13 2 0 0 0
+ 11 26 1 0 0 0
+ 12 15 2 0 0 0
+ 13 16 1 0 0 0
+ 14 22 1 0 0 0
+ 14 36 1 0 0 0
+ 16 17 1 0 0 0
+ 16 25 2 0 0 0
+ 17 18 2 0 0 0
+ 17 37 1 0 0 0
+ 18 19 1 0 0 0
+ 18 20 1 0 0 0
+ 19 38 1 0 0 0
+ 19 39 1 0 0 0
+ 19 40 1 0 0 0
+ 20 23 2 0 0 0
+ 21 22 1 0 0 0
+ 21 41 1 0 0 0
+ 21 42 1 0 0 0
+ 22 43 1 0 0 0
+ 22 44 1 0 0 0
+ 23 24 1 0 0 0
+ 23 25 1 0 0 0
+ 24 45 1 0 0 0
+ 24 46 1 0 0 0
+ 24 47 1 0 0 0
+ 25 48 1 0 0 0
+ 26 27 1 0 0 0
+ 27 49 1 0 0 0
+M END
diff --git a/input_files/BRD4/sdf/ligand-7.sdf b/input_files/BRD4/sdf/ligand-7.sdf
new file mode 100644
index 0000000..b565c05
--- /dev/null
+++ b/input_files/BRD4/sdf/ligand-7.sdf
@@ -0,0 +1,82 @@
+BRD4, Ligand 7
+ -ISIS- 3D
+
+ 37 40 0 0 0 0 0 0 0 0 0
+ 3.2590 2.9010 13.4290 Cl 0 0 0 0 0
+ 2.9360 1.2890 12.8120 C 0 0 0 0 0
+ 2.3430 0.3620 13.6330 C 0 0 0 0 0
+ 2.0690 -0.9160 13.1160 C 0 0 0 0 0
+ 1.4040 -1.9100 14.0170 C 0 0 0 0 0
+ 0.2390 -1.4510 14.8530 C 0 0 0 0 0
+ -0.5130 -0.3110 14.5260 C 0 0 0 0 0
+ -1.6410 0.0420 15.2720 C 0 0 0 0 0
+ -2.0370 -0.7510 16.3420 C 0 0 0 0 0
+ -1.3100 -1.9100 16.6370 C 0 0 0 0 0
+ -0.1850 -2.2490 15.9160 C 0 0 0 0 0
+ 1.7010 -3.1700 13.9680 N 0 0 0 0 0
+ 2.7470 -3.7670 13.1430 N 0 0 0 0 0
+ 3.4820 -4.9110 13.6300 C 0 0 0 0 0
+ 2.4970 -3.6210 11.8170 C 0 0 0 0 0
+ 2.1950 -2.4930 11.2130 N 0 0 0 0 0
+ 1.8170 -2.7700 9.9500 C 0 0 0 0 0
+ 1.4340 -1.8400 8.8530 C 0 0 0 0 0
+ 1.8190 -4.0880 9.8010 N 0 0 0 0 0
+ 2.2650 -4.6660 11.0030 N 0 0 0 0 0
+ 2.4030 -1.2480 11.7870 C 0 0 0 0 0
+ 3.0600 -0.2560 11.0340 C 0 0 0 0 0
+ 3.3050 1.0110 11.5140 C 0 0 0 0 0
+ 2.1040 0.5980 14.6090 H 0 0 0 0 0
+ -0.2290 0.2740 13.7240 H 0 0 0 0 0
+ -2.1780 0.8890 15.0290 H 0 0 0 0 0
+ -2.8570 -0.4890 16.9120 H 0 0 0 0 0
+ -1.6220 -2.5210 17.4080 H 0 0 0 0 0
+ 0.3470 -3.0980 16.1640 H 0 0 0 0 0
+ 4.2020 -5.2100 12.8980 H 0 0 0 0 0
+ 2.8040 -5.7180 13.8150 H 0 0 0 0 0
+ 3.9840 -4.6520 14.5390 H 0 0 0 0 0
+ 1.1890 -2.4030 7.9770 H 0 0 0 0 0
+ 2.2530 -1.1850 8.6390 H 0 0 0 0 0
+ 0.5850 -1.2630 9.1550 H 0 0 0 0 0
+ 3.3720 -0.4890 10.0780 H 0 0 0 0 0
+ 3.7500 1.7290 10.9210 H 0 0 0 0 0
+ 1 2 1 0 0 0
+ 2 3 1 0 0 0
+ 2 23 2 0 0 0
+ 3 4 2 0 0 0
+ 3 24 1 0 0 0
+ 4 5 1 0 0 0
+ 4 21 1 0 0 0
+ 5 6 1 0 0 0
+ 5 12 2 0 0 0
+ 6 7 1 0 0 0
+ 6 11 2 0 0 0
+ 7 8 2 0 0 0
+ 7 25 1 0 0 0
+ 8 9 1 0 0 0
+ 8 26 1 0 0 0
+ 9 10 2 0 0 0
+ 9 27 1 0 0 0
+ 10 11 1 0 0 0
+ 10 28 1 0 0 0
+ 11 29 1 0 0 0
+ 12 13 1 0 0 0
+ 13 14 1 0 0 0
+ 13 15 1 0 0 0
+ 14 30 1 0 0 0
+ 14 31 1 0 0 0
+ 14 32 1 0 0 0
+ 15 16 1 0 0 0
+ 15 20 2 0 0 0
+ 16 17 1 0 0 0
+ 16 21 1 0 0 0
+ 17 18 1 0 0 0
+ 17 19 2 0 0 0
+ 18 33 1 0 0 0
+ 18 34 1 0 0 0
+ 18 35 1 0 0 0
+ 19 20 1 0 0 0
+ 21 22 2 0 0 0
+ 22 23 1 0 0 0
+ 22 36 1 0 0 0
+ 23 37 1 0 0 0
+M END
diff --git a/input_files/BRD4/sdf/ligand-8.sdf b/input_files/BRD4/sdf/ligand-8.sdf
new file mode 100644
index 0000000..cff94ed
--- /dev/null
+++ b/input_files/BRD4/sdf/ligand-8.sdf
@@ -0,0 +1,91 @@
+BRD4, Ligand 8
+ -ISIS- 3D
+
+ 42 44 0 0 0 0 0 0 0 0 0
+ 3.3590 6.0150 13.0690 O 0 0 0 0 0
+ 3.4800 6.2060 11.6760 C 0 0 0 0 0
+ 3.2320 4.7640 13.6200 C 0 0 0 0 0
+ 3.2490 4.6200 15.0170 C 0 0 0 0 0
+ 3.1460 3.4130 15.6180 C 0 0 0 0 0
+ 2.8600 -0.1910 14.5760 N 0 0 0 0 0
+ 3.1640 4.4600 17.8150 C 0 0 0 0 0
+ 3.1130 3.2650 17.0000 O 0 0 0 0 0
+ 3.0390 2.2280 14.8720 C 0 0 0 0 0
+ 2.2700 -4.7190 10.2560 O 0 0 0 0 0
+ 2.9640 1.2430 12.6620 N 0 0 0 0 0
+ 2.9420 0.9190 15.4510 C 0 0 0 0 0
+ 2.8810 0.0150 13.2310 C 0 0 0 0 0
+ 2.9580 0.6740 16.6750 O 0 0 0 0 0
+ 2.7950 -1.1630 12.3520 C 0 0 0 0 0
+ 2.2000 -1.1600 11.0730 C 0 0 0 0 0
+ 2.0370 -2.3470 10.3720 C 0 0 0 0 0
+ 1.3240 -2.2540 9.0610 C 0 0 0 0 0
+ 2.5090 -3.5740 10.9120 C 0 0 0 0 0
+ 3.1500 -3.5880 12.1430 C 0 0 0 0 0
+ 3.6620 -4.8880 12.6860 C 0 0 0 0 0
+ 3.2880 -2.4170 12.8540 C 0 0 0 0 0
+ 3.0310 2.4050 13.4570 C 0 0 0 0 0
+ 3.1180 3.6350 12.8260 C 0 0 0 0 0
+ 3.5670 7.2520 11.4660 H 0 0 0 0 0
+ 2.6130 5.8140 11.1860 H 0 0 0 0 0
+ 4.3520 5.6970 11.3210 H 0 0 0 0 0
+ 3.3430 5.4630 15.6040 H 0 0 0 0 0
+ 2.7880 -1.1040 14.9370 H 0 0 0 0 0
+ 3.1300 4.1880 18.8490 H 0 0 0 0 0
+ 2.3270 5.0860 17.5830 H 0 0 0 0 0
+ 4.0720 4.9900 17.6150 H 0 0 0 0 0
+ 1.8370 -4.7010 9.4250 H 0 0 0 0 0
+ 1.8840 -0.2700 10.6560 H 0 0 0 0 0
+ 1.2610 -3.2270 8.6190 H 0 0 0 0 0
+ 1.8630 -1.6000 8.4080 H 0 0 0 0 0
+ 0.3380 -1.8690 9.2180 H 0 0 0 0 0
+ 3.4580 -5.6720 11.9870 H 0 0 0 0 0
+ 3.1760 -5.1030 13.6140 H 0 0 0 0 0
+ 4.7180 -4.8170 12.8440 H 0 0 0 0 0
+ 3.7580 -2.4400 13.7720 H 0 0 0 0 0
+ 3.0980 3.7080 11.7970 H 0 0 0 0 0
+ 1 2 1 0 0 0
+ 1 3 1 0 0 0
+ 2 25 1 0 0 0
+ 2 26 1 0 0 0
+ 2 27 1 0 0 0
+ 3 4 1 0 0 0
+ 3 24 2 0 0 0
+ 4 5 2 0 0 0
+ 4 28 1 0 0 0
+ 5 8 1 0 0 0
+ 5 9 1 0 0 0
+ 6 12 1 0 0 0
+ 6 13 1 0 0 0
+ 6 29 1 0 0 0
+ 7 8 1 0 0 0
+ 7 30 1 0 0 0
+ 7 31 1 0 0 0
+ 7 32 1 0 0 0
+ 9 12 1 0 0 0
+ 9 23 2 0 0 0
+ 10 19 1 0 0 0
+ 10 33 1 0 0 0
+ 11 13 2 0 0 0
+ 11 23 1 0 0 0
+ 12 14 2 0 0 0
+ 13 15 1 0 0 0
+ 15 16 1 0 0 0
+ 15 22 2 0 0 0
+ 16 17 2 0 0 0
+ 16 34 1 0 0 0
+ 17 18 1 0 0 0
+ 17 19 1 0 0 0
+ 18 35 1 0 0 0
+ 18 36 1 0 0 0
+ 18 37 1 0 0 0
+ 19 20 2 0 0 0
+ 20 21 1 0 0 0
+ 20 22 1 0 0 0
+ 21 38 1 0 0 0
+ 21 39 1 0 0 0
+ 21 40 1 0 0 0
+ 22 41 1 0 0 0
+ 23 24 1 0 0 0
+ 24 42 1 0 0 0
+M END
diff --git a/input_files/BRD4/sdf/ligand-9.sdf b/input_files/BRD4/sdf/ligand-9.sdf
new file mode 100644
index 0000000..a745b21
--- /dev/null
+++ b/input_files/BRD4/sdf/ligand-9.sdf
@@ -0,0 +1,120 @@
+BRD4, Ligand 9
+ -ISIS- 3D
+
+ 56 59 0 0 0 0 0 0 0 0 0
+ 1.6700 -1.8220 8.9660 C 0 0 0 0 0
+ 3.5630 2.5900 12.6940 C 0 0 0 0 0
+ 2.1860 1.0680 15.0570 C 0 0 0 0 0
+ 2.4750 -3.5130 18.0630 C 0 0 0 0 0
+ 4.8380 -4.4980 18.2330 C 0 0 0 0 0
+ 4.4780 -2.1360 17.5320 C 0 0 0 0 0
+ 2.9210 -5.9690 16.2840 O 0 0 0 0 0
+ -3.5980 -0.0260 17.1610 Cl 0 0 0 0 0
+ -1.6650 0.2210 15.2970 C 0 0 0 0 0
+ -1.5000 -1.7310 16.6620 C 0 0 0 0 0
+ -0.5210 -0.1750 14.5970 C 0 0 0 0 0
+ -0.3720 -2.1360 15.9570 C 0 0 0 0 0
+ 3.1090 -5.0610 14.0560 C 0 0 0 0 0
+ 1.5850 -3.0930 14.2270 N 0 0 0 0 0
+ 2.0240 -4.0930 10.0460 N 0 0 0 0 0
+ 2.3110 -4.5930 11.1920 N 0 0 0 0 0
+ 3.7400 -3.8820 16.0700 O 0 0 0 0 0
+ 3.1990 0.1300 11.2480 S 0 0 0 0 0
+ 3.2440 -5.0120 15.5820 C 0 0 0 0 0
+ 1.3260 -1.7750 14.2070 C 0 0 0 0 0
+ -2.1710 -0.5630 16.3070 C 0 0 0 0 0
+ 2.0010 -2.7530 10.1340 C 0 0 0 0 0
+ 0.1430 -1.3530 14.9100 C 0 0 0 0 0
+ 3.0370 1.1350 12.6420 C 0 0 0 0 0
+ 2.4210 0.4380 13.6740 C 0 0 0 0 0
+ 2.4840 -3.5660 12.0460 C 0 0 0 0 0
+ 2.0190 -0.8830 13.3360 C 0 0 0 0 0
+ 2.3830 -1.1950 12.0120 C 0 0 0 0 0
+ 2.7920 -3.6570 13.5550 C 0 0 0 0 0
+ 2.2600 -2.4130 11.4150 N 0 0 0 0 0
+ 3.8730 -3.5440 17.5000 C 0 0 0 0 0
+ 1.5170 -2.4020 8.0800 H 0 0 0 0 0
+ 2.4810 -1.1410 8.8110 H 0 0 0 0 0
+ 0.7800 -1.2710 9.1900 H 0 0 0 0 0
+ 3.9870 2.8500 11.7460 H 0 0 0 0 0
+ 4.3120 2.6720 13.4540 H 0 0 0 0 0
+ 2.7540 3.2540 12.9170 H 0 0 0 0 0
+ 2.5750 2.0650 15.0660 H 0 0 0 0 0
+ 2.6830 0.4850 15.8040 H 0 0 0 0 0
+ 1.1360 1.0930 15.2640 H 0 0 0 0 0
+ 1.8780 -2.8290 17.4970 H 0 0 0 0 0
+ 2.5090 -3.1960 19.0840 H 0 0 0 0 0
+ 2.0460 -4.4920 18.0070 H 0 0 0 0 0
+ 5.8010 -4.4560 17.7690 H 0 0 0 0 0
+ 4.4600 -5.4980 18.1800 H 0 0 0 0 0
+ 4.9220 -4.2020 19.2580 H 0 0 0 0 0
+ 3.8240 -1.4550 17.0280 H 0 0 0 0 0
+ 5.4290 -2.1450 17.0420 H 0 0 0 0 0
+ 4.6030 -1.8240 18.5480 H 0 0 0 0 0
+ -2.1330 1.1080 15.0540 H 0 0 0 0 0
+ -1.8420 -2.2990 17.4530 H 0 0 0 0 0
+ -0.1640 0.4200 13.8330 H 0 0 0 0 0
+ 0.0930 -3.0230 16.2060 H 0 0 0 0 0
+ 4.0270 -5.4000 13.6230 H 0 0 0 0 0
+ 2.3260 -5.7360 13.7780 H 0 0 0 0 0
+ 3.6870 -3.1150 13.7780 H 0 0 0 0 0
+ 1 22 1 0 0 0
+ 1 32 1 0 0 0
+ 1 33 1 0 0 0
+ 1 34 1 0 0 0
+ 2 24 1 0 0 0
+ 2 35 1 0 0 0
+ 2 36 1 0 0 0
+ 2 37 1 0 0 0
+ 3 25 1 0 0 0
+ 3 38 1 0 0 0
+ 3 39 1 0 0 0
+ 3 40 1 0 0 0
+ 4 31 1 0 0 0
+ 4 41 1 0 0 0
+ 4 42 1 0 0 0
+ 4 43 1 0 0 0
+ 5 31 1 0 0 0
+ 5 44 1 0 0 0
+ 5 45 1 0 0 0
+ 5 46 1 0 0 0
+ 6 31 1 0 0 0
+ 6 47 1 0 0 0
+ 6 48 1 0 0 0
+ 6 49 1 0 0 0
+ 7 19 2 0 0 0
+ 8 21 1 0 0 0
+ 9 11 1 0 0 0
+ 9 21 2 0 0 0
+ 9 50 1 0 0 0
+ 10 12 2 0 0 0
+ 10 21 1 0 0 0
+ 10 51 1 0 0 0
+ 11 23 2 0 0 0
+ 11 52 1 0 0 0
+ 12 23 1 0 0 0
+ 12 53 1 0 0 0
+ 13 19 1 0 0 0
+ 13 29 1 0 0 0
+ 13 54 1 0 0 0
+ 13 55 1 0 0 0
+ 14 20 2 0 0 0
+ 14 29 1 0 0 0
+ 15 16 1 0 0 0
+ 15 22 2 0 0 0
+ 16 26 2 0 0 0
+ 17 19 1 0 0 0
+ 17 31 1 0 0 0
+ 18 24 1 0 0 0
+ 18 28 1 0 0 0
+ 20 23 1 0 0 0
+ 20 27 1 0 0 0
+ 22 30 1 0 0 0
+ 24 25 2 0 0 0
+ 25 27 1 0 0 0
+ 26 29 1 0 0 0
+ 26 30 1 0 0 0
+ 27 28 2 0 0 0
+ 28 30 1 0 0 0
+ 29 56 1 0 0 0
+M END
diff --git a/paper/benchmarkset.pdf b/paper/benchmarkset.pdf
index f5c7c26..7870473 100644
Binary files a/paper/benchmarkset.pdf and b/paper/benchmarkset.pdf differ
diff --git a/paper/benchmarkset.tex b/paper/benchmarkset.tex
index 8349914..69b039e 100644
--- a/paper/benchmarkset.tex
+++ b/paper/benchmarkset.tex
@@ -942,24 +942,24 @@ \subsubsection{The first bromodomain of BRD4 and its ligands}
\begingroup
\squeezetable
\begin{table*}
-% \tabcolsep7.5pt
+\tabcolsep3.0pt
\caption{Proposed BRD4(1) Set benchmark data}
\label{brd4_benchmark}
\begin{center}
\begin{tabular}{llp{2cm}>{\ttfamily}lS[table-format=-1.2, table-figures-uncertainty=1]ll}
\toprule
-\multicolumn{1}{c}{ligand} & \multicolumn{1}{c}{PC CID$^{\rm e}$} & \multicolumn{1}{c}{2D} & \multicolumn{1}{c}{\rmfamily SMILES} & \multicolumn{1}{c}{$\Delta G$ \,{(}kcal/mol{)}} & \multicolumn{1}{c}{PDB code} & \multicolumn{1}{c}{reference} \\
+\multicolumn{1}{c}{ID} & \multicolumn{1}{c}{PC CID$^{\rm e}$} & \multicolumn{1}{c}{2D} & \multicolumn{1}{c}{\rmfamily SMILES} & \multicolumn{1}{c}{$\Delta G$ \,{(}kcal/mol{)}} & \multicolumn{1}{c}{PDB code} & \multicolumn{1}{c}{reference} \\
\midrule
-Compound 8a & 2295889 & \parbox[c]{1em}{\includegraphics[scale=0.15]{figures/new-bromo/2295889.pdf}} & Cc1cc(n2c(n1)ncn2)c3ccccc3 & NB$^{\rm a,d}$ & ND$^{\rm c}$ & ~\cite{Vidler:2013:J.Med.Chem.} \\
-Compound 4 & 975713 & \parbox[c]{1em}{\includegraphics[scale=0.15]{figures/new-bromo/975713.pdf}} & Cc1cc(n2c(n1)nc(n2)N)c3ccccc3 & NS$^{\rm a,f}$ & 4MEQ~\cite{Vidler:2013:J.Med.Chem.} & ~\cite{Vidler:2013:J.Med.Chem.} \\
-XD1 & 234105 & \parbox[c]{1em}{\includegraphics[scale=0.15]{figures/new-bromo/234105.pdf}} & CC(=O)N[C@H]1CCc2cc(c(c(c2-c3c1cc(=O)c(cc3)O)OC)OC)OC & -5.95$^{\rm b}$ & 4LYS~~\cite{Lucas:2013:Angew.Chem.Int.Ed.} & ~\cite{Lucas:2013:Angew.Chem.Int.Ed.} \\
-Quinazolin & 2927305 & \parbox[c]{1em}{\includegraphics[scale=0.15]{figures/new-bromo/2927305.pdf}} & CN1Cc2cc(ccc2NC1=O)Br & -6.36\pm0.17$^{\rm a}$ & 4HBV~\cite{Fish:2012:J.Med.Chem.} & \cite{Fish:2012:J.Med.Chem.} \\
-Alprazolam & 2118 & \parbox[c]{1em}{\includegraphics[scale=0.15]{figures/new-bromo/2118.pdf}} & Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl & -7.40\pm0.05$^{\rm b}$ & 3U5J~\cite{Fill:2012:Bioorg.Med.Chem.} & \cite{Fill:2012:Bioorg.Med.Chem.} \\
-RVX-208 & 24871506 & \parbox[c]{1em}{\includegraphics[scale=0.15]{figures/new-bromo/24871506.pdf}} & Cc1cc(cc(c1OCCO)C)c2[nH]c3cc(cc(c3c(=O)n2)OC)OC & -7.84\pm0.06$^{\rm b}$ & 4MR4~\cite{Picaud:2013:PNAS} & \cite{Picaud:2013:PNAS} \\
-Bzt-7 & 20350618 & \parbox[c]{1em}{\includegraphics[scale=0.15]{figures/new-bromo/20350618.pdf}} & Cc1nnc2n1-c3ccc(cc3C(=NN2C)c4ccccc4)Cl & -8.16\pm0.03$^{\rm b}$ & 3U5L~\cite{Fill:2012:Bioorg.Med.Chem.} & \cite{Fill:2012:Bioorg.Med.Chem.} \\
-RVX-OH & 24962985 & \parbox[c]{1em}{\includegraphics[scale=0.15]{figures/new-bromo/RVX-OH.pdf}} & Cc1cc(cc(c1O)C)c2[nH]c(=O)c3c(n2)cc(cc3OC)OC & -8.99\pm0.07$^{\rm b}$ & 4MR3~\cite{Picaud:2013:PNAS} & \cite{Picaud:2013:PNAS} \\
-JQ1(+) & 46907787 & \parbox[c]{1em}{\includegraphics[scale=0.15]{figures/new-bromo/46907787.pdf}} & Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)Cl)C & -9.64\pm0.02$^{\rm b}$ & 3MXF~\cite{Filippakopoulos:2010:Nature} & \cite{Filippakopoulos:2010:Nature} \\
-Compound 3 & N/A & \parbox[c]{1em}{\includegraphics[scale=0.15]{figures/new-bromo/C-3.pdf}} & Cc1c(sc-2c1C(=N[C@H](c3c2c(no3)C)CC(=O)N)c4ccc(cc4)Cl)C & -10.41\pm0.23$^{\rm a}$ & 4LRG~\cite{Gehling:2013:ACSMed.Chem.Lett.} & \cite{Gehling:2013:ACSMed.Chem.Lett.} \\
+1 & 2295889 & \parbox[c]{1em}{\includegraphics[scale=0.15]{figures/new-bromo/2295889.pdf}} & Cc1cc(n2c(n1)ncn2)c3ccccc3 & NB$^{\rm a,d}$ & ND$^{\rm c}$ & ~\cite{Vidler:2013:J.Med.Chem.} \\
+2 & 975713 & \parbox[c]{1em}{\includegraphics[scale=0.15]{figures/new-bromo/975713.pdf}} & Cc1cc(n2c(n1)nc(n2)N)c3ccccc3 & NS$^{\rm a,f}$ & 4MEQ~\cite{Vidler:2013:J.Med.Chem.} & ~\cite{Vidler:2013:J.Med.Chem.} \\
+3 & 234105 & \parbox[c]{1em}{\includegraphics[scale=0.15]{figures/new-bromo/234105.pdf}} & CC(=O)N[C@H]1CCc2cc(c(c(c2-c3c1cc(=O)c(cc3)O)OC)OC)OC & -5.95$^{\rm b}$ & 4LYS~~\cite{Lucas:2013:Angew.Chem.Int.Ed.} & ~\cite{Lucas:2013:Angew.Chem.Int.Ed.} \\
+4 & 2927305 & \parbox[c]{1em}{\includegraphics[scale=0.15]{figures/new-bromo/2927305.pdf}} & CN1Cc2cc(ccc2NC1=O)Br & -6.36\pm0.17$^{\rm a}$ & 4HBV~\cite{Fish:2012:J.Med.Chem.} & \cite{Fish:2012:J.Med.Chem.} \\
+5 & 2118 & \parbox[c]{1em}{\includegraphics[scale=0.15]{figures/new-bromo/2118.pdf}} & Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl & -7.40\pm0.05$^{\rm b}$ & 3U5J~\cite{Fill:2012:Bioorg.Med.Chem.} & \cite{Fill:2012:Bioorg.Med.Chem.} \\
+6 & 24871506 & \parbox[c]{1em}{\includegraphics[scale=0.15]{figures/new-bromo/24871506.pdf}} & Cc1cc(cc(c1OCCO)C)c2[nH]c3cc(cc(c3c(=O)n2)OC)OC & -7.84\pm0.06$^{\rm b}$ & 4MR4~\cite{Picaud:2013:PNAS} & \cite{Picaud:2013:PNAS} \\
+7 & 20350618 & \parbox[c]{1em}{\includegraphics[scale=0.15]{figures/new-bromo/20350618.pdf}} & Cc1nnc2n1-c3ccc(cc3C(=NN2C)c4ccccc4)Cl & -8.16\pm0.03$^{\rm b}$ & 3U5L~\cite{Fill:2012:Bioorg.Med.Chem.} & \cite{Fill:2012:Bioorg.Med.Chem.} \\
+8 & 24962985 & \parbox[c]{1em}{\includegraphics[scale=0.15]{figures/new-bromo/RVX-OH.pdf}} & Cc1cc(cc(c1O)C)c2[nH]c(=O)c3c(n2)cc(cc3OC)OC & -8.99\pm0.07$^{\rm b}$ & 4MR3~\cite{Picaud:2013:PNAS} & \cite{Picaud:2013:PNAS} \\
+9 & 46907787 & \parbox[c]{1em}{\includegraphics[scale=0.15]{figures/new-bromo/46907787.pdf}} & Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)Cl)C & -9.64\pm0.02$^{\rm b}$ & 3MXF~\cite{Filippakopoulos:2010:Nature} & \cite{Filippakopoulos:2010:Nature} \\
+10 & N/A & \parbox[c]{1em}{\includegraphics[scale=0.15]{figures/new-bromo/C-3.pdf}} & Cc1c(sc-2c1C(=N[C@H](c3c2c(no3)C)CC(=O)N)c4ccc(cc4)Cl)C & -10.41\pm0.23$^{\rm a}$ & 4LRG~\cite{Gehling:2013:ACSMed.Chem.Lett.} & \cite{Gehling:2013:ACSMed.Chem.Lett.} \\
\bottomrule
\end{tabular} \\
\end{center}