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CD mol2/pdb/sd files coordinates starting in the binding pocket #44

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Merged
nhenriksen merged 1 commit into from
Aug 3, 2017
Merged

CD mol2/pdb/sd files coordinates starting in the binding pocket #44

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34 changes: 17 additions & 17 deletions input_files/cd-set1/mol2/guest-1.mol2
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Original file line number Diff line number Diff line change
Expand Up @@ -6,23 +6,23 @@ USER_CHARGES


@<TRIPOS>ATOM
1 N1 -2.4520 -0.3090 -0.0000 n4 1 MOL -0.305700
2 H1 -2.4840 -0.9080 0.8140 hn 1 MOL 0.312600
3 H2 -2.4840 -0.9080 -0.8140 hn 1 MOL 0.312600
4 HN11 -3.2960 0.2480 -0.0000 hn 1 MOL 0.312600
5 C1 -1.2000 0.5530 0.0000 c3 1 MOL 0.045900
6 H3 -1.2680 1.1760 0.8800 hx 1 MOL 0.091600
7 H4 -1.2680 1.1760 -0.8800 hx 1 MOL 0.091600
8 C2 0.0460 -0.3210 0.0000 c3 1 MOL -0.055000
9 H5 0.0390 -0.9650 0.8760 hc 1 MOL 0.042900
10 H6 0.0390 -0.9650 -0.8760 hc 1 MOL 0.042900
11 C3 1.3220 0.5300 0.0000 c3 1 MOL 0.006600
12 H7 1.3220 1.1770 0.8720 hc 1 MOL 0.031100
13 H8 1.3220 1.1770 -0.8720 hc 1 MOL 0.031100
14 C4 2.5850 -0.3310 0.0000 c3 1 MOL -0.088600
15 H9 2.6290 -0.9660 0.8790 hc 1 MOL 0.042600
16 H10 3.4680 0.2960 -0.0000 hc 1 MOL 0.042600
17 H11 2.6290 -0.9660 -0.8790 hc 1 MOL 0.042600
1 N1 19.8428 19.2289 17.4843 n4 1 MOL -0.305700
2 H1 18.8598 19.4251 17.3519 hn 1 MOL 0.312600
3 H2 19.9546 18.2244 17.4528 hn 1 MOL 0.312600
4 HN11 20.3384 19.6141 16.6915 hn 1 MOL 0.312600
5 C1 20.3449 19.7973 18.8016 c3 1 MOL 0.045900
6 H3 20.2167 20.8678 18.7316 hx 1 MOL 0.091600
7 H4 21.4002 19.5698 18.8406 hx 1 MOL 0.091600
8 C2 19.5754 19.1936 19.9677 c3 1 MOL -0.055000
9 H5 18.5150 19.4049 19.8526 hc 1 MOL 0.042900
10 H6 19.6932 18.1128 19.9611 hc 1 MOL 0.042900
11 C3 20.0669 19.7544 21.3080 c3 1 MOL 0.006600
12 H7 19.9546 20.8344 21.3081 hc 1 MOL 0.031100
13 H8 21.1274 19.5482 21.4161 hc 1 MOL 0.031100
14 C4 19.3051 19.1593 22.4921 c3 1 MOL -0.088600
15 H9 18.2441 19.3783 22.4282 hc 1 MOL 0.042600
16 H10 19.6732 19.5731 23.4227 hc 1 MOL 0.042600
17 H11 19.4263 18.0818 22.5372 hc 1 MOL 0.042600
@<TRIPOS>BOND
1 1 5 1
2 5 8 1
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46 changes: 23 additions & 23 deletions input_files/cd-set1/mol2/guest-2.mol2
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Original file line number Diff line number Diff line change
Expand Up @@ -6,29 +6,29 @@ USER_CHARGES


@<TRIPOS>ATOM
1 N1 -3.7160 -0.3400 -0.0000 n4 1 MOL -0.356200
2 H1 -3.7470 -0.9390 -0.8140 hn 1 MOL 0.322200
3 H2 -4.5610 0.2150 0.0000 hn 1 MOL 0.322200
4 HN11 -3.7470 -0.9390 0.8140 hn 1 MOL 0.322200
5 C1 -2.4660 0.5250 0.0000 c3 1 MOL 0.079400
6 H3 -2.5350 1.1480 0.8800 hx 1 MOL 0.086700
7 H4 -2.5350 1.1480 -0.8800 hx 1 MOL 0.086700
8 C2 -1.2190 -0.3470 -0.0000 c3 1 MOL -0.017600
9 H5 -1.2250 -0.9910 0.8760 hc 1 MOL 0.031300
10 H6 -1.2250 -0.9910 -0.8760 hc 1 MOL 0.031300
11 C3 0.0560 0.5070 -0.0000 c3 1 MOL -0.015600
12 H7 0.0540 1.1550 0.8730 hc 1 MOL 0.015500
13 H8 0.0540 1.1550 -0.8730 hc 1 MOL 0.015500
14 C4 1.3260 -0.3470 0.0000 c3 1 MOL -0.010500
15 H9 1.3230 -0.9980 0.8720 hc 1 MOL 0.015600
16 H10 1.3230 -0.9980 -0.8720 hc 1 MOL 0.015600
17 C5 2.6040 0.4950 -0.0000 c3 1 MOL 0.025100
18 H11 2.6060 1.1460 0.8710 hc 1 MOL 0.015400
19 H12 2.6060 1.1460 -0.8710 hc 1 MOL 0.015400
20 C6 3.8710 -0.3590 0.0000 c3 1 MOL -0.101600
21 H13 3.9160 -0.9960 0.8780 hc 1 MOL 0.033800
22 H14 4.7580 0.2650 0.0000 hc 1 MOL 0.033800
23 H15 3.9160 -0.9960 -0.8780 hc 1 MOL 0.033800
1 N1 18.2793 19.5291 15.9838 n4 1 MOL -0.356200
2 H1 17.5202 18.8623 16.0221 hn 1 MOL 0.322200
3 H2 18.7547 19.3965 15.1015 hn 1 MOL 0.322200
4 HN11 17.8668 20.4521 15.9700 hn 1 MOL 0.322200
5 C1 19.2184 19.3631 17.1677 c3 1 MOL 0.079400
6 H3 20.0072 20.0876 17.0259 hx 1 MOL 0.086700
7 H4 19.6325 18.3689 17.0822 hx 1 MOL 0.086700
8 C2 18.4653 19.5701 18.4736 c3 1 MOL -0.017600
9 H5 18.0240 20.5637 18.4860 hc 1 MOL 0.031300
10 H6 17.6510 18.8528 18.5420 hc 1 MOL 0.031300
11 C3 19.3955 19.4069 19.6831 c3 1 MOL -0.015600
12 H7 20.2124 20.1202 19.6065 hc 1 MOL 0.015500
13 H8 19.8406 18.4152 19.6624 hc 1 MOL 0.015500
14 C4 18.6617 19.6103 21.0107 c3 1 MOL -0.010500
15 H9 18.2130 20.6016 21.0267 hc 1 MOL 0.015600
16 H10 17.8417 18.8985 21.0824 hc 1 MOL 0.015600
17 C5 19.5805 19.4498 22.2241 c3 1 MOL 0.025100
18 H11 20.4001 20.1606 22.1513 hc 1 MOL 0.015400
19 H12 20.0292 18.4594 22.2070 hc 1 MOL 0.015400
20 C6 18.8464 19.6532 23.5486 c3 1 MOL -0.101600
21 H13 18.4164 20.6481 23.6113 hc 1 MOL 0.033800
22 H14 19.5227 19.5332 24.3879 hc 1 MOL 0.033800
23 H15 18.0425 18.9333 23.6674 hc 1 MOL 0.033800
@<TRIPOS>BOND
1 1 5 1
2 5 8 1
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58 changes: 29 additions & 29 deletions input_files/cd-set1/mol2/guest-3.mol2
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Original file line number Diff line number Diff line change
Expand Up @@ -6,35 +6,35 @@ USER_CHARGES


@<TRIPOS>ATOM
1 C1 5.1550 -0.3740 0.0000 c3 1 MOL -0.078700
2 H3 5.2000 -1.0130 -0.8770 hc 1 MOL 0.023300
3 H4 6.0430 0.2490 0.0000 hc 1 MOL 0.023300
4 H5 5.2000 -1.0130 0.8770 hc 1 MOL 0.023300
5 C2 3.8860 0.4770 -0.0000 c3 1 MOL 0.024700
6 H6 3.8880 1.1290 -0.8710 hc 1 MOL 0.006200
7 H7 3.8880 1.1290 0.8710 hc 1 MOL 0.006200
8 C3 2.6070 -0.3630 0.0000 c3 1 MOL -0.006700
9 H8 2.6060 -1.0160 -0.8710 hc 1 MOL 0.008100
10 H9 2.6060 -1.0160 0.8710 hc 1 MOL 0.008100
11 C4 1.3330 0.4840 -0.0000 c3 1 MOL -0.000300
12 H10 1.3330 1.1350 -0.8710 hc 1 MOL 0.005400
13 H11 1.3330 1.1350 0.8710 hc 1 MOL 0.005400
14 C5 0.0570 -0.3600 -0.0000 c3 1 MOL 0.014200
15 H12 0.0530 -1.0110 -0.8720 hc 1 MOL 0.005400
16 H13 0.0530 -1.0110 0.8720 hc 1 MOL 0.005400
17 C6 -1.2150 0.4920 0.0000 c3 1 MOL -0.006000
18 H14 -1.2170 1.1410 -0.8730 hc 1 MOL 0.016300
19 H15 -1.2170 1.1410 0.8730 hc 1 MOL 0.016300
20 C7 -2.4880 -0.3630 -0.0000 c3 1 MOL -0.017900
21 H16 -2.4940 -1.0070 -0.8760 hc 1 MOL 0.031300
22 H17 -2.4940 -1.0070 0.8760 hc 1 MOL 0.031300
23 C8 -3.7360 0.5080 0.0000 c3 1 MOL 0.049600
24 H18 -3.8060 1.1310 -0.8800 hx 1 MOL 0.091400
25 H19 -3.8060 1.1310 0.8800 hx 1 MOL 0.091400
26 N1 -4.9850 -0.3580 0.0000 n4 1 MOL -0.324100
27 H1 -5.0150 -0.9580 -0.8140 hn 1 MOL 0.315700
28 H2 -5.8320 0.1950 0.0000 hn 1 MOL 0.315700
29 HN11 -5.0150 -0.9580 0.8140 hn 1 MOL 0.315700
1 C1 18.8908 19.8530 23.7380 c3 1 MOL -0.078700
2 H3 17.8421 19.5709 23.7265 hc 1 MOL 0.023300
3 H4 19.3196 19.4904 24.6660 hc 1 MOL 0.023300
4 H5 18.9409 20.9378 23.7528 hc 1 MOL 0.023300
5 C2 19.6308 19.2813 22.5297 c3 1 MOL 0.024700
6 H6 19.5916 18.1945 22.5627 hc 1 MOL 0.006200
7 H7 20.6829 19.5520 22.5889 hc 1 MOL 0.006200
8 C3 19.0577 19.7677 21.1969 c3 1 MOL -0.006700
9 H8 18.0047 19.4976 21.1386 hc 1 MOL 0.008100
10 H9 19.0960 20.8552 21.1647 hc 1 MOL 0.008100
11 C4 19.7949 19.1984 19.9833 c3 1 MOL -0.000300
12 H10 19.7551 18.1122 20.0143 hc 1 MOL 0.005400
13 H11 20.8464 19.4697 20.0404 hc 1 MOL 0.005400
14 C5 19.2185 19.6874 18.6532 c3 1 MOL 0.014200
15 H12 18.1666 19.4152 18.5921 hc 1 MOL 0.005400
16 H13 19.2592 20.7743 18.6182 hc 1 MOL 0.005400
17 C6 19.9595 19.1150 17.4420 c3 1 MOL -0.006000
18 H14 19.9169 18.0284 17.4708 hc 1 MOL 0.016300
19 H15 21.0108 19.3891 17.4970 hc 1 MOL 0.016300
20 C7 19.3743 19.6110 16.1141 c3 1 MOL -0.017900
21 H16 18.3255 19.3312 16.0514 hc 1 MOL 0.031300
22 H17 19.4231 20.6966 16.0777 hc 1 MOL 0.031300
23 C8 20.1286 19.0274 14.9281 c3 1 MOL 0.049600
24 H18 20.0657 17.9496 14.8873 hx 1 MOL 0.091400
25 H19 21.1683 19.3211 14.9137 hx 1 MOL 0.091400
26 N1 19.5334 19.5311 13.6235 n4 1 MOL -0.324100
27 H1 18.5591 19.2713 13.5407 hn 1 MOL 0.315700
28 H2 20.0157 19.1589 12.8160 hn 1 MOL 0.315700
29 HN11 19.5790 20.5400 13.5651 hn 1 MOL 0.315700
@<TRIPOS>BOND
1 1 5 1
2 5 8 1
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32 changes: 16 additions & 16 deletions input_files/cd-set1/mol2/guest-4.mol2
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Expand Up @@ -6,22 +6,22 @@ USER_CHARGES


@<TRIPOS>ATOM
1 C1 1.4680 0.7940 0.0590 c3 1 MOL 0.011900
2 H2 2.1400 1.2440 -0.6620 hc 1 MOL -0.000700
3 H3 1.7840 1.1400 1.0380 hc 1 MOL -0.000700
4 C2 1.4940 -0.7600 0.0050 c3 1 MOL 0.011900
5 H4 2.0890 -1.1240 -0.8240 hc 1 MOL -0.000700
6 H5 1.9400 -1.1640 0.9070 hc 1 MOL -0.000700
7 C3 0.0220 -1.2020 -0.1290 c3 1 MOL -0.131400
8 H6 -0.2060 -2.1070 0.4220 hc 1 MOL 0.052500
9 H7 -0.2370 -1.3800 -1.1680 hc 1 MOL 0.052500
10 C4 -0.7880 -0.0030 0.3500 c3 1 MOL 0.348600
11 H8 -0.7810 0.0270 1.4400 h1 1 MOL -0.015500
12 C5 0.0040 1.1860 -0.1930 c3 1 MOL -0.131400
13 H9 -0.1990 1.2660 -1.2580 hc 1 MOL 0.052500
14 H10 -0.2680 2.1320 0.2670 hc 1 MOL 0.052500
15 O1 -2.1070 -0.0940 -0.1160 oh 1 MOL -0.729500
16 H1 -2.6110 0.6360 0.2150 ho 1 MOL 0.428200
1 C1 19.9458 20.0049 20.8963 c3 1 MOL 0.011900
2 H2 20.8606 19.7309 21.4081 hc 1 MOL -0.000700
3 H3 19.4596 20.7579 21.5083 hc 1 MOL -0.000700
4 C2 18.9973 18.7906 20.6855 c3 1 MOL 0.011900
5 H4 19.4652 17.8587 20.9793 hc 1 MOL -0.000700
6 H5 18.1059 18.8947 21.2941 hc 1 MOL -0.000700
7 C3 18.6434 18.7876 19.1839 c3 1 MOL -0.131400
8 H6 17.6196 18.4930 18.9850 hc 1 MOL 0.052500
9 H7 19.2893 18.1101 18.6341 hc 1 MOL 0.052500
10 C4 18.9497 20.2036 18.7105 c3 1 MOL 0.348600
11 H8 18.1409 20.8696 19.0127 h1 1 MOL -0.015500
12 C5 20.2153 20.5604 19.4894 c3 1 MOL -0.131400
13 H9 21.0522 20.0470 19.0228 hc 1 MOL 0.052500
14 H10 20.4377 21.6239 19.4877 hc 1 MOL 0.052500
15 O1 19.0905 20.2268 17.3159 oh 1 MOL -0.729500
16 H1 19.2457 21.1153 17.0279 ho 1 MOL 0.428200
@<TRIPOS>BOND
1 1 4 1
2 1 12 1
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44 changes: 22 additions & 22 deletions input_files/cd-set1/mol2/guest-5.mol2
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Original file line number Diff line number Diff line change
Expand Up @@ -6,28 +6,28 @@ USER_CHARGES


@<TRIPOS>ATOM
1 C1 1.8710 -0.7230 -0.1910 c3 1 MOL -0.024800
2 H2 2.5200 -1.1990 0.5400 hc 1 MOL 0.009500
3 H3 2.3860 -0.8120 -1.1450 hc 1 MOL 0.009500
4 C2 1.7550 0.7650 0.1800 c3 1 MOL -0.024800
5 H4 1.7250 0.8670 1.2630 hc 1 MOL 0.009500
6 H5 2.6710 1.2570 -0.1340 hc 1 MOL 0.009500
7 C3 0.5510 1.5170 -0.4020 c3 1 MOL 0.013500
8 H6 0.3820 1.2220 -1.4370 hc 1 MOL 0.004800
9 H7 0.7900 2.5760 -0.4400 hc 1 MOL 0.004800
10 C4 -0.7300 1.3680 0.4320 c3 1 MOL -0.079700
11 H8 -0.4930 1.6240 1.4620 hc 1 MOL 0.022200
12 H9 -1.4680 2.0910 0.0950 hc 1 MOL 0.022200
13 C5 -1.4170 -0.0000 0.4190 c3 1 MOL 0.237000
14 H10 -2.1990 0.0320 1.1680 h1 1 MOL 0.059700
15 C6 -0.5190 -1.2000 0.7530 c3 1 MOL -0.079700
16 H11 -0.0670 -1.0520 1.7310 hc 1 MOL 0.022200
17 H12 -1.1760 -2.0590 0.8420 hc 1 MOL 0.022200
18 C7 0.5600 -1.5210 -0.2910 c3 1 MOL 0.013500
19 H13 0.8100 -2.5760 -0.2190 hc 1 MOL 0.004800
20 H14 0.1350 -1.4050 -1.2830 hc 1 MOL 0.004800
21 O1 -2.1130 -0.2130 -0.7900 oh 1 MOL -0.681400
22 H1 -1.5320 -0.0900 -1.5260 ho 1 MOL 0.420700
1 C1 18.7685 19.1808 20.0457 c3 1 MOL -0.024800
2 H2 18.1988 19.7803 20.7515 hc 1 MOL 0.009500
3 H3 18.8101 18.1815 20.4735 hc 1 MOL 0.009500
4 C2 20.1925 19.7579 19.9790 c3 1 MOL -0.024800
5 H4 20.1471 20.8431 20.0458 hc 1 MOL 0.009500
6 H5 20.7236 19.4329 20.8689 hc 1 MOL 0.009500
7 C3 21.0148 19.3920 18.7365 c3 1 MOL 0.013500
8 H6 20.8623 18.3459 18.4736 hc 1 MOL 0.004800
9 H7 22.0695 19.4761 18.9826 hc 1 MOL 0.004800
10 C4 20.7528 20.3089 17.5326 c3 1 MOL -0.079700
11 H8 20.8674 21.3388 17.8624 hc 1 MOL 0.022200
12 H9 21.5138 20.1395 16.7756 hc 1 MOL 0.022200
13 C5 19.3983 20.1727 16.8324 c3 1 MOL 0.237000
14 H10 19.3277 20.9858 16.1200 h1 1 MOL 0.059700
15 C6 18.1652 20.2607 17.7434 c3 1 MOL -0.079700
16 H11 18.1801 21.2056 18.2815 hc 1 MOL 0.022200
17 H12 17.3013 20.2911 17.0876 hc 1 MOL 0.022200
18 C7 17.9898 19.0911 18.7225 c3 1 MOL 0.013500
19 H13 16.9350 18.9977 18.9664 hc 1 MOL 0.004800
20 H14 18.2383 18.1656 18.2128 hc 1 MOL 0.004800
21 O1 19.3499 19.0128 16.0301 oh 1 MOL -0.681400
22 H1 19.5720 18.2514 16.5451 ho 1 MOL 0.420700
@<TRIPOS>BOND
1 1 4 1
2 1 18 1
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26 changes: 13 additions & 13 deletions input_files/cd-set1/mol2/guest-6.mol2
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Original file line number Diff line number Diff line change
Expand Up @@ -6,19 +6,19 @@ USER_CHARGES


@<TRIPOS>ATOM
1 C1 1.2970 0.0120 -0.0000 c 1 MOL 0.824200
2 O1 1.3810 1.2430 0.0000 o 1 MOL -0.830600
3 O2 2.1940 -0.8360 -0.0000 o 1 MOL -0.830600
4 C2 -0.1430 -0.5810 0.0000 c3 1 MOL -0.039200
5 H1 -0.2290 -1.2360 0.8670 hc 1 MOL -0.032100
6 H2 -0.2290 -1.2360 -0.8670 hc 1 MOL -0.032100
7 C3 -1.2730 0.4440 0.0000 c3 1 MOL 0.104300
8 H3 -1.1650 1.0920 0.8640 hc 1 MOL -0.025100
9 H4 -1.1650 1.0920 -0.8640 hc 1 MOL -0.025100
10 C4 -2.6670 -0.1900 -0.0000 c3 1 MOL -0.089100
11 H5 -2.8150 -0.8190 0.8760 hc 1 MOL -0.008200
12 H6 -3.4550 0.5620 0.0000 hc 1 MOL -0.008200
13 H7 -2.8150 -0.8190 -0.8760 hc 1 MOL -0.008200
1 C1 19.3030 19.4079 18.1987 c 1 MOL 0.824200
2 O1 19.9791 20.3849 17.8659 o 1 MOL -0.830600
3 O2 18.7278 18.5743 17.4931 o 1 MOL -0.830600
4 C2 19.1378 19.1727 19.7293 c3 1 MOL -0.039200
5 H1 19.4959 18.1667 19.9480 hc 1 MOL -0.032100
6 H2 18.0697 19.1530 19.9456 hc 1 MOL -0.032100
7 C3 19.8384 20.1881 20.6270 c3 1 MOL 0.104300
8 H3 20.8976 20.2002 20.3905 hc 1 MOL -0.025100
9 H4 19.4763 21.1830 20.3881 hc 1 MOL -0.025100
10 C4 19.6450 19.9121 22.1208 c3 1 MOL -0.089100
11 H5 20.0321 18.9324 22.3950 hc 1 MOL -0.008200
12 H6 20.1543 20.6501 22.7392 hc 1 MOL -0.008200
13 H7 18.5911 19.9288 22.3926 hc 1 MOL -0.008200
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
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