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- .gitattributes +46 -0
- 1t32_ligand_native_448/MCpath1.xyz +5 -0
- 1t32_ligand_native_448/MCpath11.xyz +5 -0
- 1t32_ligand_native_448/MCpath12.xyz +85 -0
- 1t32_ligand_native_448/MCpath13.xyz +67 -0
- 1t32_ligand_native_448/MCpath14.xyz +157 -0
- 1t32_ligand_native_448/MCpath15.xyz +51 -0
- 1t32_ligand_native_448/MCpath16.xyz +6 -0
- 1t32_ligand_native_448/MCpath17.xyz +78 -0
- 1t32_ligand_native_448/MCpath18.xyz +137 -0
- 1t32_ligand_native_448/MCpath19.xyz +145 -0
- 1t32_ligand_native_448/MCpath2.xyz +119 -0
- 1t32_ligand_native_448/MCpath20.xyz +6 -0
- 1t32_ligand_native_448/MCpath21.xyz +131 -0
- 1t32_ligand_native_448/MCpath22.xyz +75 -0
- 1t32_ligand_native_448/MCpath23.xyz +92 -0
- 1t32_ligand_native_448/MCpath25.xyz +64 -0
- 1t32_ligand_native_448/MCpath26.xyz +77 -0
- 1t32_ligand_native_448/MCpath27.xyz +87 -0
- 1t32_ligand_native_448/MCpath28.xyz +57 -0
- 1t32_ligand_native_448/MCpath29.xyz +100 -0
- 1t32_ligand_native_448/MCpath3.xyz +6 -0
- 1t32_ligand_native_448/MCpath31.xyz +150 -0
- 1t32_ligand_native_448/MCpath32.xyz +101 -0
- 1t32_ligand_native_448/MCpath33.xyz +5 -0
- 1t32_ligand_native_448/MCpath34.xyz +7 -0
- 1t32_ligand_native_448/MCpath35.xyz +91 -0
- 1t32_ligand_native_448/MCpath36.xyz +53 -0
- 1t32_ligand_native_448/MCpath37.xyz +116 -0
- 1t32_ligand_native_448/MCpath38.xyz +14 -0
- 1t32_ligand_native_448/MCpath39.xyz +121 -0
- 1t32_ligand_native_448/MCpath4.xyz +6 -0
- 1t32_ligand_native_448/MCpath40.xyz +6 -0
- 1t32_ligand_native_448/MCpath41.xyz +97 -0
- 1t32_ligand_native_448/MCpath42.xyz +5 -0
- 1t32_ligand_native_448/MCpath43.xyz +100 -0
- 1t32_ligand_native_448/MCpath44.xyz +149 -0
- 1t32_ligand_native_448/MCpath46.xyz +120 -0
- 1t32_ligand_native_448/MCpath47.xyz +96 -0
- 1t32_ligand_native_448/MCpath48.xyz +70 -0
- 1t32_ligand_native_448/MCpath49.xyz +76 -0
- 1t32_ligand_native_448/MCpath5.xyz +43 -0
- 1t32_ligand_native_448/MCpath50.xyz +6 -0
- 1t32_ligand_native_448/MCpath6.xyz +73 -0
- 1t32_ligand_native_448/MCpath7.xyz +38 -0
- 1t32_ligand_native_448/MCpath8.xyz +13 -0
- 1t32_ligand_native_448/MCpath9.xyz +6 -0
- 1t32_ligand_native_448/Pro_lig1.h5md +3 -0
- 1t32_ligand_native_448/Pro_lig11.h5md +3 -0
- 1t32_ligand_native_448/Pro_lig12.h5md +3 -0
.gitattributes
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1t31_ligand_native_343/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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1t31_ligand_native_343/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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1t32_ligand_native_448/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
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1t32_ligand_native_448/Pro_lig11.h5md filter=lfs diff=lfs merge=lfs -text
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1t32_ligand_native_448/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
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1t32_ligand_native_448/Pro_lig4.h5md filter=lfs diff=lfs merge=lfs -text
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1t32_ligand_native_448/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
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1t32_ligand_native_448/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
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1t32_ligand_native_448/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
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1t32_ligand_native_448/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
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1t32_ligand_native_448/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
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1t32_ligand_native_448/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
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1t32_ligand_native_448/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
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1t32_ligand_native_448/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
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1t32_ligand_native_448/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
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1t32_ligand_native_448/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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1t32_ligand_native_448/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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1t32_ligand_native_448/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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1t32_ligand_native_448/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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1t32_ligand_native_448/MCpath1.xyz
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1t32_ligand_native_448/MCpath11.xyz
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1t32_ligand_native_448/MCpath12.xyz
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S 40.3232 63.6380 47.6147
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1t32_ligand_native_448/MCpath13.xyz
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S 40.3952 59.6093 47.0866
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| 22 |
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| 23 |
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| 24 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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S 40.7287 59.5660 47.6992
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| 33 |
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S 40.7846 59.6047 47.6910
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| 34 |
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S 40.8625 59.6756 47.6814
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| 35 |
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S 40.9318 59.7612 47.6704
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S 41.0066 59.9697 47.6179
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| 37 |
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S 40.9786 60.2096 47.5775
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| 38 |
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S 40.9417 60.4015 47.5977
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| 39 |
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S 40.8571 60.6468 47.6040
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| 40 |
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S 40.7815 60.8847 47.6205
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| 41 |
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S 40.6991 61.0587 47.5964
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| 42 |
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S 40.6757 61.1521 47.5577
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| 43 |
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S 40.6183 61.2374 47.5699
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| 44 |
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S 40.5489 61.3792 47.5926
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| 45 |
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| 46 |
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| 48 |
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| 49 |
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| 50 |
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S 40.6444 61.8194 47.9159
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| 51 |
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S 40.5684 61.9652 47.9555
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| 52 |
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| 53 |
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S 40.4034 62.1468 48.1349
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| 54 |
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S 40.3649 62.0550 48.2101
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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|
| 66 |
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|
| 67 |
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|
1t32_ligand_native_448/MCpath14.xyz
ADDED
|
@@ -0,0 +1,157 @@
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| 1 |
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155
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| 4 |
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| 28 |
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| 38 |
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| 39 |
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| 40 |
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| 48 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 66 |
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| 68 |
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| 69 |
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| 70 |
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| 72 |
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| 128 |
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| 139 |
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| 140 |
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| 148 |
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| 149 |
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| 150 |
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| 157 |
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1t32_ligand_native_448/MCpath15.xyz
ADDED
|
@@ -0,0 +1,51 @@
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| 1 |
+
49
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| 3 |
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S 40.1876 59.5706 47.4092
|
| 4 |
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S 40.1268 59.5566 47.4126
|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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| 10 |
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| 11 |
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| 12 |
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|
| 13 |
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S 40.2745 59.8132 47.6200
|
| 14 |
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S 40.2571 59.8999 47.5646
|
| 15 |
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S 40.2606 59.9904 47.5058
|
| 16 |
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| 17 |
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|
| 18 |
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S 40.4163 60.0462 47.4514
|
| 19 |
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S 40.4713 60.1556 47.5081
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| 20 |
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S 40.5002 60.2341 47.5324
|
| 21 |
+
S 40.5243 60.2018 47.5646
|
| 22 |
+
S 40.5268 60.1720 47.5982
|
| 23 |
+
S 40.4733 60.2099 47.6854
|
| 24 |
+
S 40.4182 60.2188 47.6915
|
| 25 |
+
S 40.3634 60.2674 47.6882
|
| 26 |
+
S 40.2906 60.3064 47.6268
|
| 27 |
+
S 40.2609 60.3825 47.5399
|
| 28 |
+
S 40.3316 60.4892 47.4848
|
| 29 |
+
S 40.4293 60.5550 47.4911
|
| 30 |
+
S 40.5155 60.6001 47.4392
|
| 31 |
+
S 40.5770 60.6069 47.4181
|
| 32 |
+
S 40.6022 60.6972 47.4086
|
| 33 |
+
S 40.6144 60.7659 47.4065
|
| 34 |
+
S 40.5833 60.8627 47.4338
|
| 35 |
+
S 40.5246 60.9449 47.4127
|
| 36 |
+
S 40.5097 61.0487 47.3890
|
| 37 |
+
S 40.5637 61.2081 47.4353
|
| 38 |
+
S 40.5702 61.3871 47.5251
|
| 39 |
+
S 40.5684 61.4817 47.5757
|
| 40 |
+
S 40.5538 61.6186 47.5591
|
| 41 |
+
S 40.4983 61.7648 47.5172
|
| 42 |
+
S 40.4404 61.8043 47.5204
|
| 43 |
+
S 40.4505 61.8071 47.5468
|
| 44 |
+
S 40.5203 61.8082 47.5912
|
| 45 |
+
S 40.6004 61.7638 47.6714
|
| 46 |
+
S 40.5416 61.7182 47.7493
|
| 47 |
+
S 40.4508 61.7622 47.8047
|
| 48 |
+
S 40.3499 61.7196 47.8591
|
| 49 |
+
S 40.2329 61.6218 47.8656
|
| 50 |
+
S 40.0903 61.5848 47.8023
|
| 51 |
+
S 39.9146 61.5104 47.7282
|
1t32_ligand_native_448/MCpath16.xyz
ADDED
|
@@ -0,0 +1,6 @@
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| 1 |
+
4
|
| 2 |
+
4
|
| 3 |
+
S 40.2663 59.6893 47.2043
|
| 4 |
+
S 40.2125 59.7492 47.1829
|
| 5 |
+
S 40.1126 59.8380 47.1607
|
| 6 |
+
S 40.0282 59.8626 47.1620
|
1t32_ligand_native_448/MCpath17.xyz
ADDED
|
@@ -0,0 +1,78 @@
|
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|
| 1 |
+
76
|
| 2 |
+
76
|
| 3 |
+
S 40.1564 59.6824 47.0737
|
| 4 |
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S 40.1049 59.7092 47.0385
|
| 5 |
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S 40.0882 59.7079 47.0588
|
| 6 |
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S 40.1183 59.6887 47.0892
|
| 7 |
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S 40.1306 59.6874 47.0420
|
| 8 |
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S 40.1072 59.7089 46.9355
|
| 9 |
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S 40.1313 59.6591 46.8278
|
| 10 |
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S 40.1810 59.6583 46.7836
|
| 11 |
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S 40.2003 59.6796 46.7393
|
| 12 |
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S 40.2801 59.6936 46.6786
|
| 13 |
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S 40.3626 59.6994 46.6514
|
| 14 |
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S 40.3500 59.6930 46.6339
|
| 15 |
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S 40.3353 59.6791 46.6053
|
| 16 |
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S 40.3118 59.6692 46.5559
|
| 17 |
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S 40.2854 59.6168 46.5049
|
| 18 |
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S 40.3286 59.5327 46.4894
|
| 19 |
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S 40.3814 59.5012 46.4928
|
| 20 |
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S 40.3661 59.5088 46.5853
|
| 21 |
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S 40.3520 59.5780 46.6340
|
| 22 |
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S 40.3401 59.5472 46.6990
|
| 23 |
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S 40.3142 59.5001 46.7771
|
| 24 |
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S 40.3101 59.5313 46.8370
|
| 25 |
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S 40.3078 59.5712 46.8821
|
| 26 |
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S 40.4086 59.6095 46.8543
|
| 27 |
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S 40.5025 59.6329 46.7660
|
| 28 |
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S 40.5966 59.5595 46.6749
|
| 29 |
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S 40.7067 59.4786 46.5951
|
| 30 |
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S 40.7539 59.4324 46.5013
|
| 31 |
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S 40.6757 59.4410 46.3615
|
| 32 |
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S 40.6243 59.4252 46.2437
|
| 33 |
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S 40.6168 59.4205 46.1859
|
| 34 |
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S 40.5939 59.4581 46.1443
|
| 35 |
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S 40.4502 59.5594 46.1817
|
| 36 |
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S 40.4719 59.5995 46.2670
|
| 37 |
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S 40.5227 59.6075 46.3708
|
| 38 |
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S 40.5715 59.6880 46.4671
|
| 39 |
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S 40.5886 59.8157 46.5123
|
| 40 |
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S 40.5983 60.0944 46.5255
|
| 41 |
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S 40.6633 60.4021 46.5231
|
| 42 |
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S 40.7676 60.6572 46.5352
|
| 43 |
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S 40.8698 60.9056 46.5397
|
| 44 |
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S 40.9023 60.9909 46.5621
|
| 45 |
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S 40.8712 61.0354 46.6401
|
| 46 |
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S 40.8126 61.1318 46.7280
|
| 47 |
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S 40.7358 61.3165 46.7982
|
| 48 |
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S 40.6407 61.4059 46.7983
|
| 49 |
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S 40.5287 61.4611 46.7241
|
| 50 |
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S 40.4800 61.5557 46.7706
|
| 51 |
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S 40.4498 61.6242 46.8127
|
| 52 |
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S 40.3937 61.6440 46.7494
|
| 53 |
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S 40.3204 61.6923 46.7124
|
| 54 |
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S 40.2545 61.7266 46.7082
|
| 55 |
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S 40.2468 61.7410 46.7244
|
| 56 |
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S 40.2663 61.7331 46.7054
|
| 57 |
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S 40.2564 61.7946 46.7079
|
| 58 |
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S 40.3149 61.8549 46.7887
|
| 59 |
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S 40.4208 61.8694 46.8605
|
| 60 |
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S 40.4589 61.9241 46.8958
|
| 61 |
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S 40.3280 62.0075 46.9417
|
| 62 |
+
S 40.2056 62.0933 46.9117
|
| 63 |
+
S 40.1796 62.1267 46.8860
|
| 64 |
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S 40.2094 62.1620 46.8861
|
| 65 |
+
S 40.2577 62.1989 46.9067
|
| 66 |
+
S 40.3397 62.3118 46.8632
|
| 67 |
+
S 40.3907 62.4560 46.7945
|
| 68 |
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S 40.4826 62.5821 46.7286
|
| 69 |
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S 40.5689 62.6308 46.6568
|
| 70 |
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S 40.5791 62.6391 46.5125
|
| 71 |
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S 40.5725 62.6429 46.3479
|
| 72 |
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S 40.5890 62.6594 46.2373
|
| 73 |
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S 40.6595 62.6592 46.2106
|
| 74 |
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S 40.6576 62.6429 46.2160
|
| 75 |
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S 40.7387 62.6028 46.1382
|
| 76 |
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S 40.8559 62.5787 46.1391
|
| 77 |
+
S 40.9030 62.6071 46.1963
|
| 78 |
+
S 40.9043 62.7088 46.2451
|
1t32_ligand_native_448/MCpath18.xyz
ADDED
|
@@ -0,0 +1,137 @@
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| 1 |
+
135
|
| 2 |
+
135
|
| 3 |
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S 40.3056 59.3945 47.6993
|
| 4 |
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S 40.3258 59.4391 47.6894
|
| 5 |
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S 40.3654 59.4989 47.6730
|
| 6 |
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S 40.4446 59.5310 47.6195
|
| 7 |
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S 40.5006 59.5837 47.5768
|
| 8 |
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S 40.5845 59.5745 47.5426
|
| 9 |
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S 40.6602 59.5408 47.5275
|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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S 40.3472 59.4467 47.5511
|
| 14 |
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S 40.3105 59.4655 47.4904
|
| 15 |
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S 40.3086 59.4529 47.4563
|
| 16 |
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S 40.2868 59.4787 47.4525
|
| 17 |
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S 40.2612 59.5116 47.4793
|
| 18 |
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S 40.2906 59.5737 47.4787
|
| 19 |
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S 40.2710 59.5798 47.4711
|
| 20 |
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S 40.2446 59.5762 47.4872
|
| 21 |
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S 40.3324 59.6193 47.5455
|
| 22 |
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S 40.4591 59.6538 47.5326
|
| 23 |
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S 40.4908 59.6781 47.4936
|
| 24 |
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S 40.4705 59.7139 47.4734
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| 25 |
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S 40.4251 59.6967 47.4839
|
| 26 |
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S 40.4002 59.7114 47.4926
|
| 27 |
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S 40.3694 59.7664 47.5503
|
| 28 |
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S 40.3290 59.8790 47.5434
|
| 29 |
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S 40.3573 60.0056 47.5654
|
| 30 |
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S 40.3521 60.2018 47.6288
|
| 31 |
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S 40.2962 60.3895 47.6826
|
| 32 |
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S 40.2553 60.6038 47.7235
|
| 33 |
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S 40.2988 60.7312 47.6502
|
| 34 |
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S 40.3928 60.7782 47.6021
|
| 35 |
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|
| 36 |
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S 40.6136 60.8806 47.4440
|
| 37 |
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S 40.7005 60.9641 47.3741
|
| 38 |
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S 40.7574 60.9300 47.3358
|
| 39 |
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S 40.7838 60.9482 47.3113
|
| 40 |
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S 40.8443 60.9680 47.2605
|
| 41 |
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S 40.9035 61.0739 47.1882
|
| 42 |
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S 40.9449 61.1750 47.1726
|
| 43 |
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S 40.9203 61.2789 47.2240
|
| 44 |
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S 40.8503 61.4285 47.3380
|
| 45 |
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S 40.7660 61.4317 47.4431
|
| 46 |
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S 40.6718 61.4426 47.4356
|
| 47 |
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S 40.5903 61.5020 47.3659
|
| 48 |
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S 40.5684 61.6063 47.2611
|
| 49 |
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S 40.5420 61.6430 47.1735
|
| 50 |
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S 40.4907 61.7427 47.1018
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| 51 |
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S 40.5062 61.7317 47.0430
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| 52 |
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S 40.5616 61.7445 47.0022
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| 53 |
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S 40.5901 61.7312 46.9326
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| 54 |
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S 40.5333 61.7064 46.8876
|
| 55 |
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S 40.4925 61.6608 46.7871
|
| 56 |
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S 40.4717 61.5733 46.6217
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| 57 |
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S 40.3820 61.5441 46.3838
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| 58 |
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S 40.2950 61.5788 46.1372
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| 59 |
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S 40.2525 61.6351 45.9615
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| 60 |
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S 40.2945 61.6690 45.8559
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| 61 |
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S 40.3577 61.6792 45.7537
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| 62 |
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S 40.4548 61.7230 45.6882
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| 63 |
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S 40.5288 61.7289 45.6596
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| 64 |
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S 40.6245 61.7089 45.7060
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| 65 |
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S 40.7482 61.7455 45.7061
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| 66 |
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S 40.7891 61.7918 45.6781
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| 67 |
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S 40.7462 61.8090 45.6909
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| 68 |
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S 40.7483 61.8059 45.7234
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| 69 |
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S 40.7406 61.8675 45.7357
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| 70 |
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S 40.7713 61.9361 45.7366
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| 71 |
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S 40.7319 61.9394 45.7276
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| 72 |
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S 40.6994 61.8596 45.7740
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| 73 |
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S 40.7266 61.7754 45.8988
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| 74 |
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S 40.7451 61.7029 45.9895
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| 75 |
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S 40.7115 61.5426 45.9553
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| 76 |
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S 40.6182 61.4421 45.8090
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| 77 |
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S 40.5027 61.3676 45.6161
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| 78 |
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S 40.4490 61.3445 45.4314
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S 40.4296 61.3214 45.3224
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S 40.4021 61.2712 45.2461
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| 81 |
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S 40.4123 61.1923 45.1928
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| 82 |
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S 40.4684 61.1512 45.1812
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| 83 |
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S 40.4579 61.0791 45.1483
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| 84 |
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S 40.4458 60.9939 45.1181
|
| 85 |
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S 40.4667 60.9589 45.0119
|
| 86 |
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S 40.4814 60.9801 44.9074
|
| 87 |
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S 40.4791 61.0062 44.8937
|
| 88 |
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S 40.5164 61.0335 44.9157
|
| 89 |
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S 40.5683 61.0558 44.9065
|
| 90 |
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S 40.5474 60.9949 44.8787
|
| 91 |
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S 40.5767 61.0067 44.7924
|
| 92 |
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S 40.6391 60.9986 44.7154
|
| 93 |
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S 40.6240 61.0495 44.6624
|
| 94 |
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S 40.5904 61.1220 44.6216
|
| 95 |
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S 40.5860 61.1350 44.6211
|
| 96 |
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S 40.5560 61.2099 44.6017
|
| 97 |
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S 40.5175 61.2486 44.5523
|
| 98 |
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S 40.5186 61.3117 44.4890
|
| 99 |
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S 40.5175 61.3880 44.4566
|
| 100 |
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S 40.5570 61.4390 44.4772
|
| 101 |
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S 40.5968 61.4378 44.5115
|
| 102 |
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S 40.6383 61.4262 44.5222
|
| 103 |
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S 40.5867 61.4047 44.5484
|
| 104 |
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S 40.5734 61.3525 44.5682
|
| 105 |
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S 40.5105 61.2748 44.6376
|
| 106 |
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S 40.4721 61.2598 44.7202
|
| 107 |
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S 40.4973 61.2911 44.7773
|
| 108 |
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S 40.4624 61.3307 44.7929
|
| 109 |
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S 40.4495 61.4131 44.8407
|
| 110 |
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S 40.4122 61.4349 44.8721
|
| 111 |
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S 40.3615 61.3622 44.8672
|
| 112 |
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S 40.2887 61.2621 44.8432
|
| 113 |
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S 40.2503 61.2786 44.7724
|
| 114 |
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S 40.2016 61.3102 44.6839
|
| 115 |
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S 40.1254 61.3596 44.6115
|
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S 40.1434 61.3789 44.5135
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S 40.1839 61.3425 44.4414
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| 118 |
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S 40.2277 61.3023 44.3892
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| 119 |
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S 40.2653 61.1856 44.3755
|
| 120 |
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S 40.3292 61.1934 44.3560
|
| 121 |
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S 40.3579 61.2518 44.3167
|
| 122 |
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S 40.3645 61.3182 44.2621
|
| 123 |
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S 40.3446 61.3523 44.1993
|
| 124 |
+
S 40.3665 61.3478 44.1190
|
| 125 |
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S 40.4461 61.3200 44.0939
|
| 126 |
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S 40.5093 61.3116 44.1099
|
| 127 |
+
S 40.6089 61.3594 44.1624
|
| 128 |
+
S 40.6312 61.3996 44.1841
|
| 129 |
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S 40.5691 61.4026 44.1622
|
| 130 |
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S 40.5565 61.4079 44.1085
|
| 131 |
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S 40.6352 61.4742 44.0887
|
| 132 |
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S 40.7229 61.6288 44.0927
|
| 133 |
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S 40.7429 61.7764 44.0872
|
| 134 |
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S 40.6779 61.9475 44.1723
|
| 135 |
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S 40.5229 62.1824 44.2622
|
| 136 |
+
S 40.4787 62.5414 44.2999
|
| 137 |
+
S 40.4536 62.8353 44.3218
|
1t32_ligand_native_448/MCpath19.xyz
ADDED
|
@@ -0,0 +1,145 @@
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| 1 |
+
143
|
| 2 |
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143
|
| 3 |
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S 40.2534 59.5148 47.1967
|
| 4 |
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S 40.2374 59.5355 47.1196
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| 5 |
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S 40.2640 59.6105 47.0535
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| 6 |
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| 7 |
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| 12 |
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| 13 |
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| 14 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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S 40.6808 59.5338 47.5784
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| 30 |
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|
| 31 |
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|
| 32 |
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S 40.4777 59.6317 47.5624
|
| 33 |
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| 34 |
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| 35 |
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| 36 |
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|
| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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S 40.6696 59.7024 47.6041
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| 63 |
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| 64 |
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S 40.4981 59.6356 47.7118
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| 65 |
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S 40.4295 59.5755 47.7426
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| 66 |
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S 40.4223 59.5133 47.8064
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| 67 |
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S 40.3610 59.4893 47.8309
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| 68 |
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S 40.3220 59.4546 47.8793
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| 69 |
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S 40.3300 59.5169 47.8954
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| 70 |
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S 40.3895 59.5683 47.9104
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| 71 |
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S 40.4576 59.5502 47.9032
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| 72 |
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S 40.4461 59.4776 47.8711
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| 73 |
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S 40.4391 59.4702 47.7870
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| 74 |
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S 40.4799 59.4476 47.7187
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| 75 |
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S 40.4982 59.4320 47.6994
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| 76 |
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S 40.4848 59.4072 47.6687
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| 77 |
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S 40.4201 59.3508 47.6614
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| 78 |
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| 79 |
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| 80 |
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S 40.4864 59.3691 47.7631
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| 81 |
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| 82 |
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S 40.3633 59.4449 47.7481
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| 83 |
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S 40.3006 59.3806 47.5625
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| 84 |
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S 40.3001 59.3267 47.5184
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| 86 |
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| 87 |
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| 90 |
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| 96 |
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S 40.3659 59.3896 47.4093
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| 97 |
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S 40.4202 59.5071 47.3676
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| 98 |
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| 99 |
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| 100 |
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| 103 |
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| 106 |
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| 109 |
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| 110 |
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| 111 |
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| 122 |
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| 123 |
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| 124 |
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| 125 |
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S 40.6100 61.8671 48.5712
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| 126 |
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S 40.5943 61.9754 48.5576
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| 127 |
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| 128 |
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S 40.6992 62.2235 48.5077
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| 129 |
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S 40.8053 62.3315 48.4923
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| 130 |
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S 40.8189 62.4411 48.4170
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| 131 |
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| 132 |
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| 133 |
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| 134 |
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| 135 |
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S 40.5067 62.8268 48.2043
|
| 136 |
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|
| 137 |
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| 138 |
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| 139 |
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|
| 140 |
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| 141 |
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| 142 |
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| 143 |
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| 144 |
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|
| 145 |
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S 40.6599 63.6679 48.5143
|
1t32_ligand_native_448/MCpath2.xyz
ADDED
|
@@ -0,0 +1,119 @@
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|
| 1 |
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117
|
| 2 |
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117
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 18 |
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| 19 |
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| 26 |
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| 27 |
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| 28 |
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S 40.4212 59.5805 46.4797
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 35 |
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| 38 |
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| 39 |
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S 40.3551 59.3820 46.3427
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| 40 |
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S 40.4028 59.4373 46.3459
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| 41 |
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S 40.4661 59.5128 46.3466
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| 42 |
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S 40.4538 59.5317 46.3291
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| 43 |
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S 40.4314 59.5325 46.2757
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| 44 |
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S 40.4260 59.5969 46.2891
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| 45 |
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S 40.4004 59.6820 46.3226
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| 46 |
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S 40.4302 59.7389 46.3615
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| 47 |
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S 40.4503 59.8373 46.4075
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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S 40.4092 61.0784 46.4722
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| 53 |
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| 54 |
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S 40.2824 61.2833 46.6430
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| 55 |
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| 56 |
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| 58 |
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S 40.2950 61.6492 46.9132
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| 59 |
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S 40.2957 61.7263 46.9940
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| 60 |
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S 40.2628 61.6900 47.0061
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| 61 |
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S 40.2633 61.5986 47.0500
|
| 62 |
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S 40.2617 61.5519 47.2053
|
| 63 |
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S 40.2132 61.5358 47.3861
|
| 64 |
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S 40.1606 61.5582 47.5166
|
| 65 |
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S 40.1923 61.5784 47.6535
|
| 66 |
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S 40.2265 61.5262 47.8403
|
| 67 |
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S 40.2359 61.4531 48.0503
|
| 68 |
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S 40.2934 61.3304 48.2801
|
| 69 |
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S 40.3943 61.2460 48.4750
|
| 70 |
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S 40.4897 61.2093 48.6351
|
| 71 |
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S 40.4543 61.2499 48.7090
|
| 72 |
+
S 40.4047 61.3705 48.6980
|
| 73 |
+
S 40.3455 61.4317 48.6622
|
| 74 |
+
S 40.3226 61.4660 48.6416
|
| 75 |
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S 40.2952 61.5287 48.6333
|
| 76 |
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S 40.2683 61.5352 48.6474
|
| 77 |
+
S 40.2184 61.5343 48.6215
|
| 78 |
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S 40.1932 61.5897 48.5895
|
| 79 |
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S 40.2373 61.5957 48.5879
|
| 80 |
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S 40.3792 61.5200 48.5462
|
| 81 |
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S 40.4882 61.4534 48.5493
|
| 82 |
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S 40.5499 61.3930 48.6237
|
| 83 |
+
S 40.5225 61.3128 48.5724
|
| 84 |
+
S 40.4859 61.2073 48.4451
|
| 85 |
+
S 40.5186 61.1784 48.3271
|
| 86 |
+
S 40.5336 61.1814 48.2591
|
| 87 |
+
S 40.5644 61.1801 48.2750
|
| 88 |
+
S 40.6497 61.2198 48.2739
|
| 89 |
+
S 40.6458 61.2525 48.2335
|
| 90 |
+
S 40.6005 61.2872 48.2504
|
| 91 |
+
S 40.5321 61.2503 48.3493
|
| 92 |
+
S 40.4632 61.1912 48.4927
|
| 93 |
+
S 40.4319 61.1493 48.6079
|
| 94 |
+
S 40.4825 61.1032 48.6420
|
| 95 |
+
S 40.4771 61.1306 48.6846
|
| 96 |
+
S 40.4767 61.1997 48.7183
|
| 97 |
+
S 40.3999 61.2317 48.7050
|
| 98 |
+
S 40.2939 61.2870 48.6621
|
| 99 |
+
S 40.1910 61.3895 48.5545
|
| 100 |
+
S 40.1172 61.5339 48.4809
|
| 101 |
+
S 40.1482 61.6512 48.4130
|
| 102 |
+
S 40.2947 61.7772 48.4324
|
| 103 |
+
S 40.2988 61.9122 48.4131
|
| 104 |
+
S 40.2804 62.1086 48.4431
|
| 105 |
+
S 40.3372 62.2952 48.4442
|
| 106 |
+
S 40.4048 62.4952 48.3753
|
| 107 |
+
S 40.4967 62.7503 48.3528
|
| 108 |
+
S 40.5465 62.9152 48.3424
|
| 109 |
+
S 40.5079 62.9778 48.3107
|
| 110 |
+
S 40.4903 63.0285 48.2042
|
| 111 |
+
S 40.4676 63.0345 48.0690
|
| 112 |
+
S 40.5254 63.0155 47.9624
|
| 113 |
+
S 40.5486 62.9273 47.8690
|
| 114 |
+
S 40.5719 62.9482 47.7693
|
| 115 |
+
S 40.6159 62.9678 47.6298
|
| 116 |
+
S 40.7095 62.9850 47.4706
|
| 117 |
+
S 40.8472 63.0455 47.3219
|
| 118 |
+
S 40.8893 63.0926 47.1646
|
| 119 |
+
S 40.9029 63.0574 46.9947
|
1t32_ligand_native_448/MCpath20.xyz
ADDED
|
@@ -0,0 +1,6 @@
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| 1 |
+
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| 2 |
+
4
|
| 3 |
+
S 40.1775 59.8682 47.5025
|
| 4 |
+
S 40.1185 59.8367 47.5205
|
| 5 |
+
S 40.0839 59.7621 47.4801
|
| 6 |
+
S 40.0339 59.7231 47.5057
|
1t32_ligand_native_448/MCpath21.xyz
ADDED
|
@@ -0,0 +1,131 @@
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| 1 |
+
129
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+
129
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| 3 |
+
S 40.1541 59.5640 47.3897
|
| 4 |
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S 40.1456 59.6264 47.3923
|
| 5 |
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S 40.1163 59.7049 47.3943
|
| 6 |
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S 40.1521 59.7424 47.4199
|
| 7 |
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S 40.1413 59.7593 47.4613
|
| 8 |
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S 40.1397 59.7574 47.4592
|
| 9 |
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S 40.1902 59.7550 47.4027
|
| 10 |
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S 40.2159 59.7340 47.3693
|
| 11 |
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S 40.2351 59.7130 47.3911
|
| 12 |
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S 40.2197 59.6272 47.4269
|
| 13 |
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S 40.2109 59.5165 47.5135
|
| 14 |
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S 40.2227 59.4759 47.5166
|
| 15 |
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S 40.3067 59.4911 47.5171
|
| 16 |
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S 40.3976 59.4903 47.4852
|
| 17 |
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S 40.4554 59.4890 47.4625
|
| 18 |
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S 40.5240 59.5043 47.4129
|
| 19 |
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S 40.5654 59.4932 47.3908
|
| 20 |
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S 40.6191 59.5413 47.3620
|
| 21 |
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S 40.5824 59.5498 47.3774
|
| 22 |
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S 40.4662 59.5317 47.3613
|
| 23 |
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S 40.3638 59.5458 47.3565
|
| 24 |
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S 40.3348 59.5286 47.3700
|
| 25 |
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S 40.3567 59.5397 47.4235
|
| 26 |
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S 40.3655 59.5561 47.3967
|
| 27 |
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S 40.4343 59.5284 47.4111
|
| 28 |
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S 40.5412 59.4508 47.5003
|
| 29 |
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S 40.6049 59.3220 47.5941
|
| 30 |
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S 40.6723 59.2598 47.6575
|
| 31 |
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S 40.6848 59.1513 47.7108
|
| 32 |
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S 40.6673 59.0039 47.6790
|
| 33 |
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S 40.7138 59.0486 47.6953
|
| 34 |
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S 40.7756 59.1789 47.6982
|
| 35 |
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S 40.8313 59.3056 47.7174
|
| 36 |
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S 40.8547 59.3442 47.6762
|
| 37 |
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S 40.8420 59.4027 47.5294
|
| 38 |
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S 40.9150 59.5379 47.4209
|
| 39 |
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S 40.9377 59.5828 47.3848
|
| 40 |
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S 40.8414 59.5654 47.3689
|
| 41 |
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S 40.6362 59.5513 47.4034
|
| 42 |
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S 40.4658 59.4517 47.3716
|
| 43 |
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S 40.3833 59.4113 47.3947
|
| 44 |
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S 40.4047 59.4396 47.4324
|
| 45 |
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S 40.4749 59.5124 47.4760
|
| 46 |
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S 40.5571 59.5233 47.5323
|
| 47 |
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S 40.5273 59.5153 47.5266
|
| 48 |
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S 40.4345 59.5706 47.5009
|
| 49 |
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S 40.3750 59.6226 47.4192
|
| 50 |
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S 40.3752 59.7188 47.4328
|
| 51 |
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S 40.4392 59.9080 47.5102
|
| 52 |
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S 40.5070 60.2017 47.5741
|
| 53 |
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S 40.5453 60.4735 47.5650
|
| 54 |
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S 40.4799 60.7934 47.5771
|
| 55 |
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S 40.5125 60.9746 47.6567
|
| 56 |
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S 40.5718 61.0283 47.6507
|
| 57 |
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S 40.6279 61.0564 47.6117
|
| 58 |
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S 40.6087 61.0953 47.5701
|
| 59 |
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S 40.6233 61.0519 47.5068
|
| 60 |
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S 40.5602 60.9775 47.4164
|
| 61 |
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S 40.4530 60.9734 47.2846
|
| 62 |
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S 40.4009 61.0244 47.1605
|
| 63 |
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S 40.3972 61.1244 47.1608
|
| 64 |
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S 40.4153 61.2596 47.1476
|
| 65 |
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S 40.4457 61.3054 47.1078
|
| 66 |
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S 40.4729 61.2843 47.0456
|
| 67 |
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S 40.5045 61.2715 46.9844
|
| 68 |
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S 40.4882 61.2586 46.8859
|
| 69 |
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S 40.4838 61.2444 46.7447
|
| 70 |
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S 40.4339 61.2961 46.6011
|
| 71 |
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S 40.3667 61.3494 46.4574
|
| 72 |
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S 40.3239 61.3104 46.2789
|
| 73 |
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S 40.4008 61.3424 46.1811
|
| 74 |
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S 40.5578 61.4208 46.0355
|
| 75 |
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S 40.6669 61.4852 45.8801
|
| 76 |
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S 40.7878 61.4922 45.7771
|
| 77 |
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S 40.9048 61.4814 45.6765
|
| 78 |
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S 41.0044 61.4612 45.5975
|
| 79 |
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S 41.0055 61.4128 45.6022
|
| 80 |
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S 40.9795 61.2956 45.5833
|
| 81 |
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S 40.9056 61.1657 45.5690
|
| 82 |
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S 40.7651 61.0061 45.5094
|
| 83 |
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S 40.6152 60.8783 45.4347
|
| 84 |
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S 40.5445 60.7433 45.4502
|
| 85 |
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S 40.4970 60.6751 45.4956
|
| 86 |
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S 40.4238 60.6723 45.5152
|
| 87 |
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S 40.3487 60.5706 45.5162
|
| 88 |
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S 40.3838 60.4975 45.5418
|
| 89 |
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S 40.4918 60.4195 45.4769
|
| 90 |
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S 40.4998 60.3489 45.3965
|
| 91 |
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S 40.4284 60.2113 45.2900
|
| 92 |
+
S 40.4432 60.0659 45.2175
|
| 93 |
+
S 40.4926 60.0025 45.1787
|
| 94 |
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S 40.4643 59.9989 45.1419
|
| 95 |
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S 40.4592 60.0076 45.0510
|
| 96 |
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S 40.4734 60.0164 44.9792
|
| 97 |
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S 40.6005 60.0333 44.9526
|
| 98 |
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S 40.7063 60.1418 44.9462
|
| 99 |
+
S 40.7135 60.2836 45.0081
|
| 100 |
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S 40.6068 60.3285 45.0826
|
| 101 |
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S 40.4683 60.3865 45.1437
|
| 102 |
+
S 40.4403 60.3453 45.0997
|
| 103 |
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S 40.4663 60.2086 45.0954
|
| 104 |
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S 40.4357 60.1166 45.1283
|
| 105 |
+
S 40.3529 60.0614 45.1422
|
| 106 |
+
S 40.3036 60.0741 45.1281
|
| 107 |
+
S 40.2410 60.0488 45.0904
|
| 108 |
+
S 40.2230 59.9723 45.1546
|
| 109 |
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S 40.2804 59.9586 45.2477
|
| 110 |
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S 40.3395 59.9865 45.3704
|
| 111 |
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S 40.3799 60.0317 45.4737
|
| 112 |
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S 40.3568 60.0254 45.5816
|
| 113 |
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S 40.3546 60.0225 45.6475
|
| 114 |
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S 40.4028 59.9953 45.6524
|
| 115 |
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S 40.4974 59.9782 45.6380
|
| 116 |
+
S 40.5439 59.9659 45.5550
|
| 117 |
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S 40.5048 59.9644 45.4431
|
| 118 |
+
S 40.3722 60.0420 45.4271
|
| 119 |
+
S 40.2386 60.1102 45.3814
|
| 120 |
+
S 40.1471 60.1290 45.3307
|
| 121 |
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S 40.0833 60.0855 45.2744
|
| 122 |
+
S 39.9991 60.1807 45.3459
|
| 123 |
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S 39.7148 60.2972 45.4645
|
| 124 |
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S 39.3609 60.3309 45.6180
|
| 125 |
+
S 39.0566 60.3996 45.7511
|
| 126 |
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S 38.7644 60.4487 45.8527
|
| 127 |
+
S 38.4311 60.4265 45.9089
|
| 128 |
+
S 38.2289 60.4555 46.0054
|
| 129 |
+
S 38.0988 60.4071 46.0002
|
| 130 |
+
S 38.0716 60.3511 46.0127
|
| 131 |
+
S 38.1461 60.2564 46.0210
|
1t32_ligand_native_448/MCpath22.xyz
ADDED
|
@@ -0,0 +1,75 @@
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|
| 1 |
+
73
|
| 2 |
+
73
|
| 3 |
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S 40.2390 59.4926 47.4197
|
| 4 |
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S 40.2104 59.5043 47.4137
|
| 5 |
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|
| 6 |
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S 40.1857 59.5099 47.3699
|
| 7 |
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S 40.1832 59.4343 47.3492
|
| 8 |
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S 40.1725 59.3993 47.3210
|
| 9 |
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|
| 10 |
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S 40.2679 59.3450 47.3706
|
| 11 |
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S 40.3356 59.3909 47.3989
|
| 12 |
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S 40.4168 59.4229 47.4555
|
| 13 |
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S 40.4844 59.4945 47.5118
|
| 14 |
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S 40.5720 59.6239 47.5163
|
| 15 |
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S 40.6510 59.6890 47.5265
|
| 16 |
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S 40.7091 59.7030 47.4777
|
| 17 |
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S 40.6789 59.7387 47.4453
|
| 18 |
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S 40.6779 59.7672 47.4335
|
| 19 |
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S 40.6982 59.9161 47.4552
|
| 20 |
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S 40.7388 60.1496 47.4541
|
| 21 |
+
S 40.7546 60.4045 47.4908
|
| 22 |
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S 40.7222 60.5792 47.6026
|
| 23 |
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S 40.7111 60.5977 47.5973
|
| 24 |
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S 40.6856 60.4841 47.5342
|
| 25 |
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S 40.6822 60.4163 47.3999
|
| 26 |
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S 40.7078 60.4480 47.2471
|
| 27 |
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S 40.7387 60.4799 47.1077
|
| 28 |
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S 40.7746 60.5039 47.0860
|
| 29 |
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S 40.7929 60.5166 47.0914
|
| 30 |
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S 40.7781 60.5622 47.1301
|
| 31 |
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S 40.7181 60.5673 47.1494
|
| 32 |
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S 40.7411 60.5213 47.2199
|
| 33 |
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S 40.7456 60.5370 47.2880
|
| 34 |
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S 40.6972 60.6073 47.2800
|
| 35 |
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S 40.6183 60.6725 47.3348
|
| 36 |
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S 40.5880 60.6831 47.4817
|
| 37 |
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S 40.5565 60.7473 47.6540
|
| 38 |
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S 40.5623 60.8433 47.7336
|
| 39 |
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S 40.5914 60.8986 47.8553
|
| 40 |
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S 40.6156 60.9331 47.9545
|
| 41 |
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S 40.6329 61.0614 47.9736
|
| 42 |
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S 40.6499 61.2788 47.9417
|
| 43 |
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S 40.6269 61.4677 47.9402
|
| 44 |
+
S 40.6030 61.5416 47.8950
|
| 45 |
+
S 40.5924 61.6005 47.8364
|
| 46 |
+
S 40.6040 61.7422 47.7732
|
| 47 |
+
S 40.5171 61.8505 47.7307
|
| 48 |
+
S 40.5172 61.9093 47.7353
|
| 49 |
+
S 40.5891 62.0148 47.7703
|
| 50 |
+
S 40.5792 62.1168 47.7781
|
| 51 |
+
S 40.4874 62.1987 47.7646
|
| 52 |
+
S 40.3719 62.1277 47.7962
|
| 53 |
+
S 40.3670 62.0600 47.8283
|
| 54 |
+
S 40.3370 62.0561 47.8654
|
| 55 |
+
S 40.2947 62.0885 47.8926
|
| 56 |
+
S 40.3168 62.2172 47.8116
|
| 57 |
+
S 40.3321 62.3528 47.7091
|
| 58 |
+
S 40.3989 62.4889 47.5881
|
| 59 |
+
S 40.4706 62.5840 47.5417
|
| 60 |
+
S 40.5259 62.6933 47.4845
|
| 61 |
+
S 40.5470 62.7964 47.4512
|
| 62 |
+
S 40.5917 62.8673 47.4529
|
| 63 |
+
S 40.6702 62.8832 47.4509
|
| 64 |
+
S 40.6897 62.9472 47.4610
|
| 65 |
+
S 40.6768 63.0421 47.4954
|
| 66 |
+
S 40.6561 63.0753 47.4768
|
| 67 |
+
S 40.6618 63.0739 47.4956
|
| 68 |
+
S 40.6443 63.0747 47.4462
|
| 69 |
+
S 40.5948 63.0394 47.3641
|
| 70 |
+
S 40.5981 63.0700 47.3550
|
| 71 |
+
S 40.5876 63.1847 47.4097
|
| 72 |
+
S 40.5561 63.3549 47.4386
|
| 73 |
+
S 40.5720 63.4986 47.4089
|
| 74 |
+
S 40.5742 63.5896 47.3857
|
| 75 |
+
S 40.5818 63.6874 47.3408
|
1t32_ligand_native_448/MCpath23.xyz
ADDED
|
@@ -0,0 +1,92 @@
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| 1 |
+
90
|
| 2 |
+
90
|
| 3 |
+
S 40.3997 59.5650 47.4145
|
| 4 |
+
S 40.2901 59.6572 47.4583
|
| 5 |
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S 40.1870 59.7171 47.4703
|
| 6 |
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S 40.1811 59.6747 47.5096
|
| 7 |
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S 40.1682 59.6271 47.5109
|
| 8 |
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S 40.1743 59.6195 47.5344
|
| 9 |
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S 40.1643 59.6287 47.5643
|
| 10 |
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S 40.2072 59.6417 47.5678
|
| 11 |
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S 40.2918 59.6252 47.6140
|
| 12 |
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S 40.3905 59.5378 47.6770
|
| 13 |
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S 40.4481 59.4861 47.7294
|
| 14 |
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S 40.4561 59.4559 47.7196
|
| 15 |
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S 40.3474 59.3788 47.6205
|
| 16 |
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S 40.2920 59.4000 47.4804
|
| 17 |
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S 40.2989 59.4342 47.3463
|
| 18 |
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S 40.3372 59.4500 47.2704
|
| 19 |
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S 40.3638 59.4665 47.1820
|
| 20 |
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S 40.3265 59.5811 47.1543
|
| 21 |
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S 40.3112 59.7000 47.1216
|
| 22 |
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S 40.2891 59.8723 47.0713
|
| 23 |
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S 40.2475 60.1032 47.0308
|
| 24 |
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S 40.2027 60.2635 47.0020
|
| 25 |
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S 40.2124 60.3451 46.9440
|
| 26 |
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S 40.2751 60.4167 46.8326
|
| 27 |
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S 40.3595 60.4891 46.7622
|
| 28 |
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S 40.4217 60.5426 46.6739
|
| 29 |
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S 40.4504 60.5790 46.5693
|
| 30 |
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S 40.5284 60.5285 46.4526
|
| 31 |
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S 40.5705 60.4678 46.3735
|
| 32 |
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S 40.5300 60.3604 46.3200
|
| 33 |
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S 40.4689 60.2240 46.2935
|
| 34 |
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S 40.3932 60.1003 46.2452
|
| 35 |
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S 40.3073 60.0249 46.1919
|
| 36 |
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S 40.2186 59.9504 46.2374
|
| 37 |
+
S 40.2051 59.9132 46.2425
|
| 38 |
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S 40.2615 60.0225 46.2945
|
| 39 |
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S 40.3301 60.1779 46.3905
|
| 40 |
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S 40.3900 60.3043 46.4677
|
| 41 |
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S 40.4187 60.3858 46.4459
|
| 42 |
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S 40.3997 60.4024 46.3574
|
| 43 |
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S 40.3790 60.4467 46.2442
|
| 44 |
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S 40.3752 60.4578 46.2102
|
| 45 |
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S 40.4554 60.4425 46.2094
|
| 46 |
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S 40.5245 60.4653 46.2126
|
| 47 |
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S 40.5720 60.4618 46.2446
|
| 48 |
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S 40.6161 60.4061 46.3335
|
| 49 |
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S 40.7117 60.3306 46.3770
|
| 50 |
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S 40.8138 60.2621 46.4156
|
| 51 |
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S 40.8425 60.2595 46.5331
|
| 52 |
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S 40.8339 60.3166 46.5781
|
| 53 |
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S 40.8313 60.3205 46.6347
|
| 54 |
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S 40.8109 60.3321 46.6731
|
| 55 |
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S 40.7593 60.2959 46.6842
|
| 56 |
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S 40.7014 60.2442 46.6923
|
| 57 |
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S 40.6524 60.2427 46.6857
|
| 58 |
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S 40.6447 60.4078 46.7130
|
| 59 |
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S 40.7244 60.5782 46.7282
|
| 60 |
+
S 40.7895 60.6634 46.7364
|
| 61 |
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S 40.8213 60.7201 46.6416
|
| 62 |
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S 40.8876 60.8389 46.6171
|
| 63 |
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S 40.8377 61.0221 46.6912
|
| 64 |
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S 40.7161 61.1513 46.7901
|
| 65 |
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S 40.6196 61.3073 46.7924
|
| 66 |
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S 40.5234 61.4664 46.8133
|
| 67 |
+
S 40.4165 61.7134 46.8672
|
| 68 |
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S 40.3632 61.9312 46.8797
|
| 69 |
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S 40.4404 62.0544 46.8919
|
| 70 |
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S 40.4648 62.1651 46.9027
|
| 71 |
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S 40.5208 62.2063 46.9010
|
| 72 |
+
S 40.5918 62.2369 46.9070
|
| 73 |
+
S 40.6849 62.2728 46.9139
|
| 74 |
+
S 40.7030 62.2739 46.9199
|
| 75 |
+
S 40.7696 62.2252 46.8954
|
| 76 |
+
S 40.7973 62.1803 46.9328
|
| 77 |
+
S 40.7754 62.1565 46.9862
|
| 78 |
+
S 40.7231 62.1895 47.0504
|
| 79 |
+
S 40.6075 62.2192 47.1130
|
| 80 |
+
S 40.5394 62.2462 47.2261
|
| 81 |
+
S 40.5434 62.2905 47.3861
|
| 82 |
+
S 40.5550 62.2754 47.6024
|
| 83 |
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S 40.5951 62.1898 47.8732
|
| 84 |
+
S 40.6040 62.0913 48.1221
|
| 85 |
+
S 40.6002 62.0295 48.3029
|
| 86 |
+
S 40.5992 61.9071 48.4324
|
| 87 |
+
S 40.5226 61.7679 48.5578
|
| 88 |
+
S 40.4071 61.6612 48.6623
|
| 89 |
+
S 40.2947 61.5519 48.7785
|
| 90 |
+
S 40.1921 61.4547 48.9541
|
| 91 |
+
S 40.1120 61.3331 49.0427
|
| 92 |
+
S 40.0576 61.1709 49.0287
|
1t32_ligand_native_448/MCpath25.xyz
ADDED
|
@@ -0,0 +1,64 @@
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| 1 |
+
62
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| 2 |
+
62
|
| 3 |
+
S 40.1502 59.5413 47.4525
|
| 4 |
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S 40.1659 59.6635 47.4398
|
| 5 |
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S 40.1755 59.7167 47.4099
|
| 6 |
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S 40.2120 59.7396 47.4146
|
| 7 |
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S 40.1893 59.7876 47.4384
|
| 8 |
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S 40.1641 59.8641 47.3984
|
| 9 |
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S 40.2063 59.9506 47.3568
|
| 10 |
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S 40.2534 60.0318 47.3282
|
| 11 |
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S 40.3259 60.0267 47.3076
|
| 12 |
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S 40.4433 60.0169 47.3619
|
| 13 |
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S 40.4681 59.9954 47.4526
|
| 14 |
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S 40.4291 59.9496 47.5236
|
| 15 |
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S 40.4178 59.9136 47.6255
|
| 16 |
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S 40.4755 59.9016 47.7108
|
| 17 |
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S 40.5236 59.9088 47.7841
|
| 18 |
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S 40.5828 59.8484 47.8580
|
| 19 |
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S 40.6157 59.8384 47.9293
|
| 20 |
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S 40.5899 59.8791 47.9468
|
| 21 |
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S 40.5063 59.9957 47.9428
|
| 22 |
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S 40.5054 60.1163 47.8809
|
| 23 |
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S 40.5549 60.2134 47.8437
|
| 24 |
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S 40.6081 60.3075 47.8324
|
| 25 |
+
S 40.6354 60.3534 47.7609
|
| 26 |
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S 40.7016 60.3387 47.7411
|
| 27 |
+
S 40.7629 60.3721 47.7374
|
| 28 |
+
S 40.7681 60.3478 47.7099
|
| 29 |
+
S 40.7730 60.3568 47.6164
|
| 30 |
+
S 40.7602 60.3756 47.5824
|
| 31 |
+
S 40.7841 60.4149 47.5186
|
| 32 |
+
S 40.7881 60.4280 47.5026
|
| 33 |
+
S 40.7886 60.3363 47.5048
|
| 34 |
+
S 40.7458 60.2995 47.4994
|
| 35 |
+
S 40.7071 60.3302 47.5145
|
| 36 |
+
S 40.6554 60.3607 47.4315
|
| 37 |
+
S 40.6032 60.4340 47.3247
|
| 38 |
+
S 40.6545 60.4726 47.2844
|
| 39 |
+
S 40.7044 60.5445 47.2142
|
| 40 |
+
S 40.7890 60.6054 47.1750
|
| 41 |
+
S 40.8118 60.7039 47.1608
|
| 42 |
+
S 40.7264 60.8399 47.1249
|
| 43 |
+
S 40.6755 60.9597 47.1519
|
| 44 |
+
S 40.6586 61.0757 47.1799
|
| 45 |
+
S 40.6340 61.2388 47.2623
|
| 46 |
+
S 40.6071 61.4091 47.4067
|
| 47 |
+
S 40.5849 61.5691 47.5389
|
| 48 |
+
S 40.5670 61.7162 47.6109
|
| 49 |
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S 40.5920 61.7989 47.6897
|
| 50 |
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S 40.5956 61.8095 47.7626
|
| 51 |
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S 40.5754 61.7927 47.7443
|
| 52 |
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S 40.5126 61.7658 47.7019
|
| 53 |
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S 40.4912 61.7081 47.6481
|
| 54 |
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S 40.4735 61.6947 47.5804
|
| 55 |
+
S 40.4561 61.7470 47.5380
|
| 56 |
+
S 40.4712 61.8466 47.4772
|
| 57 |
+
S 40.5505 61.8552 47.3677
|
| 58 |
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S 40.6144 61.8730 47.2456
|
| 59 |
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S 40.6525 61.8868 47.1073
|
| 60 |
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S 40.5647 61.9748 47.0497
|
| 61 |
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S 40.4394 62.0725 47.0925
|
| 62 |
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S 40.2969 62.1319 47.1202
|
| 63 |
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S 40.1561 62.2093 47.1845
|
| 64 |
+
S 40.0030 62.2543 47.2403
|
1t32_ligand_native_448/MCpath26.xyz
ADDED
|
@@ -0,0 +1,77 @@
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|
| 1 |
+
75
|
| 2 |
+
75
|
| 3 |
+
S 40.2330 59.5533 47.3825
|
| 4 |
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S 40.2446 59.5222 47.3740
|
| 5 |
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S 40.2408 59.5607 47.3720
|
| 6 |
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S 40.2181 59.5598 47.3639
|
| 7 |
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S 40.1800 59.5045 47.3772
|
| 8 |
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S 40.1880 59.5088 47.3988
|
| 9 |
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S 40.2724 59.5183 47.4976
|
| 10 |
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S 40.3318 59.4920 47.5405
|
| 11 |
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S 40.2843 59.4673 47.5638
|
| 12 |
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S 40.2740 59.4450 47.5809
|
| 13 |
+
S 40.2938 59.4669 47.6085
|
| 14 |
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S 40.3931 59.4926 47.5969
|
| 15 |
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S 40.4857 59.5005 47.5734
|
| 16 |
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S 40.4835 59.4405 47.5074
|
| 17 |
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S 40.3782 59.2897 47.4380
|
| 18 |
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S 40.3287 59.1951 47.4126
|
| 19 |
+
S 40.3707 59.1724 47.4615
|
| 20 |
+
S 40.4972 59.1723 47.4865
|
| 21 |
+
S 40.5625 59.1712 47.4755
|
| 22 |
+
S 40.5594 59.2580 47.4212
|
| 23 |
+
S 40.5385 59.2623 47.3539
|
| 24 |
+
S 40.5126 59.2964 47.3220
|
| 25 |
+
S 40.4927 59.3444 47.3294
|
| 26 |
+
S 40.4880 59.3955 47.3579
|
| 27 |
+
S 40.5923 59.3744 47.4180
|
| 28 |
+
S 40.6700 59.3906 47.5793
|
| 29 |
+
S 40.6879 59.4084 47.7532
|
| 30 |
+
S 40.6286 59.4280 47.8085
|
| 31 |
+
S 40.5601 59.4537 47.8117
|
| 32 |
+
S 40.5946 59.5178 47.7727
|
| 33 |
+
S 40.6182 59.5257 47.7231
|
| 34 |
+
S 40.6730 59.6004 47.6757
|
| 35 |
+
S 40.7092 59.7306 47.6367
|
| 36 |
+
S 40.6981 59.8946 47.6644
|
| 37 |
+
S 40.7124 60.1370 47.6617
|
| 38 |
+
S 40.7070 60.3627 47.6997
|
| 39 |
+
S 40.7036 60.5341 47.7879
|
| 40 |
+
S 40.7110 60.7560 47.8610
|
| 41 |
+
S 40.5838 60.9371 47.9173
|
| 42 |
+
S 40.5163 61.0238 47.8903
|
| 43 |
+
S 40.5072 61.0692 47.7666
|
| 44 |
+
S 40.5187 61.0867 47.7404
|
| 45 |
+
S 40.5492 61.0486 47.7675
|
| 46 |
+
S 40.5473 60.9754 47.8045
|
| 47 |
+
S 40.5357 60.9714 47.8714
|
| 48 |
+
S 40.5008 60.9924 47.9369
|
| 49 |
+
S 40.4594 61.0489 47.9452
|
| 50 |
+
S 40.4636 61.1776 47.9500
|
| 51 |
+
S 40.5303 61.3352 48.0203
|
| 52 |
+
S 40.5644 61.4248 48.1914
|
| 53 |
+
S 40.5551 61.4436 48.3395
|
| 54 |
+
S 40.5148 61.4505 48.4025
|
| 55 |
+
S 40.4047 61.4104 48.4501
|
| 56 |
+
S 40.2535 61.3626 48.5629
|
| 57 |
+
S 40.1489 61.3839 48.7055
|
| 58 |
+
S 40.1259 61.4610 48.8041
|
| 59 |
+
S 40.1506 61.3981 48.9046
|
| 60 |
+
S 40.1877 61.3907 49.0199
|
| 61 |
+
S 40.1961 61.3971 49.1753
|
| 62 |
+
S 40.2199 61.3800 49.2876
|
| 63 |
+
S 40.2601 61.3865 49.3905
|
| 64 |
+
S 40.2984 61.4351 49.4699
|
| 65 |
+
S 40.2945 61.3930 49.5593
|
| 66 |
+
S 40.2785 61.3370 49.6985
|
| 67 |
+
S 40.2716 61.3458 49.8606
|
| 68 |
+
S 40.2769 61.3899 49.9385
|
| 69 |
+
S 40.3049 61.4238 49.9608
|
| 70 |
+
S 40.3658 61.4536 50.0329
|
| 71 |
+
S 40.4198 61.4809 50.1041
|
| 72 |
+
S 40.4182 61.5188 50.1166
|
| 73 |
+
S 40.3903 61.5706 50.0906
|
| 74 |
+
S 40.3609 61.5071 50.1077
|
| 75 |
+
S 40.2877 61.3529 50.1518
|
| 76 |
+
S 40.1382 61.2219 50.2329
|
| 77 |
+
S 40.0290 61.1016 50.3281
|
1t32_ligand_native_448/MCpath27.xyz
ADDED
|
@@ -0,0 +1,87 @@
|
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|
| 1 |
+
85
|
| 2 |
+
85
|
| 3 |
+
S 40.1821 59.7141 47.2451
|
| 4 |
+
S 40.1018 59.6702 47.2896
|
| 5 |
+
S 40.1188 59.7348 47.3520
|
| 6 |
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S 40.2077 59.8397 47.4319
|
| 7 |
+
S 40.2303 59.8944 47.4692
|
| 8 |
+
S 40.2016 59.9609 47.5094
|
| 9 |
+
S 40.2260 59.9983 47.4339
|
| 10 |
+
S 40.2469 60.0326 47.3549
|
| 11 |
+
S 40.2826 60.1655 47.3238
|
| 12 |
+
S 40.3443 60.3394 47.3167
|
| 13 |
+
S 40.4191 60.3883 47.2577
|
| 14 |
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S 40.4436 60.4233 47.2356
|
| 15 |
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S 40.4272 60.3855 47.2852
|
| 16 |
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S 40.4122 60.2448 47.4208
|
| 17 |
+
S 40.3739 60.1008 47.5242
|
| 18 |
+
S 40.3589 59.9773 47.5736
|
| 19 |
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S 40.3871 59.9490 47.6349
|
| 20 |
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S 40.3700 59.9755 47.6687
|
| 21 |
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S 40.3998 59.9568 47.6833
|
| 22 |
+
S 40.4205 59.9904 47.7594
|
| 23 |
+
S 40.4429 60.0457 47.7253
|
| 24 |
+
S 40.4751 60.0975 47.7386
|
| 25 |
+
S 40.5548 60.1292 47.7139
|
| 26 |
+
S 40.6169 60.1323 47.7151
|
| 27 |
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S 40.5892 60.1287 47.7357
|
| 28 |
+
S 40.5913 60.2190 47.7085
|
| 29 |
+
S 40.5442 60.3664 47.6405
|
| 30 |
+
S 40.4661 60.5131 47.5795
|
| 31 |
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S 40.4830 60.6853 47.4589
|
| 32 |
+
S 40.4812 60.8517 47.3004
|
| 33 |
+
S 40.4609 61.0485 47.1496
|
| 34 |
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S 40.4210 61.1228 47.0628
|
| 35 |
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S 40.4240 61.1550 47.0900
|
| 36 |
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S 40.4386 61.2714 47.0940
|
| 37 |
+
S 40.3869 61.4135 47.1492
|
| 38 |
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S 40.3656 61.4419 47.2214
|
| 39 |
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S 40.3660 61.4135 47.3062
|
| 40 |
+
S 40.3490 61.4453 47.4198
|
| 41 |
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S 40.3069 61.5572 47.5095
|
| 42 |
+
S 40.3718 61.6719 47.5208
|
| 43 |
+
S 40.3947 61.7179 47.4851
|
| 44 |
+
S 40.3756 61.7130 47.3960
|
| 45 |
+
S 40.2935 61.7290 47.2840
|
| 46 |
+
S 40.2686 61.8301 47.1805
|
| 47 |
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S 40.3015 61.9727 47.0578
|
| 48 |
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S 40.3662 62.0601 47.0399
|
| 49 |
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S 40.4360 62.1104 47.0663
|
| 50 |
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S 40.4701 62.2339 47.1219
|
| 51 |
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S 40.5615 62.3399 47.1564
|
| 52 |
+
S 40.6075 62.4545 47.1822
|
| 53 |
+
S 40.6158 62.5779 47.2814
|
| 54 |
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S 40.5889 62.6883 47.2595
|
| 55 |
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S 40.5060 62.8350 47.1897
|
| 56 |
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S 40.3598 62.8747 47.1811
|
| 57 |
+
S 40.2127 62.7914 47.2811
|
| 58 |
+
S 40.1801 62.7147 47.4893
|
| 59 |
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S 40.1941 62.6871 47.6474
|
| 60 |
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S 40.2686 62.6537 47.7130
|
| 61 |
+
S 40.3632 62.6775 47.6469
|
| 62 |
+
S 40.4321 62.7094 47.6179
|
| 63 |
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S 40.4767 62.7710 47.5790
|
| 64 |
+
S 40.5148 62.8135 47.4936
|
| 65 |
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S 40.5118 62.9009 47.4213
|
| 66 |
+
S 40.5633 62.9460 47.3840
|
| 67 |
+
S 40.5684 63.0282 47.3339
|
| 68 |
+
S 40.5582 63.1309 47.3430
|
| 69 |
+
S 40.5723 63.1915 47.3911
|
| 70 |
+
S 40.5824 63.2707 47.3780
|
| 71 |
+
S 40.5370 63.3322 47.3320
|
| 72 |
+
S 40.4523 63.4078 47.3147
|
| 73 |
+
S 40.3625 63.4615 47.3062
|
| 74 |
+
S 40.4020 63.5534 47.3602
|
| 75 |
+
S 40.4569 63.6010 47.4272
|
| 76 |
+
S 40.4637 63.6338 47.4389
|
| 77 |
+
S 40.4705 63.6325 47.4877
|
| 78 |
+
S 40.4594 63.6134 47.5424
|
| 79 |
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S 40.3979 63.5702 47.6230
|
| 80 |
+
S 40.3895 63.5546 47.6465
|
| 81 |
+
S 40.4132 63.4752 47.6198
|
| 82 |
+
S 40.4173 63.4234 47.5796
|
| 83 |
+
S 40.4155 63.4893 47.6083
|
| 84 |
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S 40.3995 63.5638 47.5819
|
| 85 |
+
S 40.4091 63.5704 47.5452
|
| 86 |
+
S 40.4061 63.6373 47.5580
|
| 87 |
+
S 40.4048 63.7308 47.5652
|
1t32_ligand_native_448/MCpath28.xyz
ADDED
|
@@ -0,0 +1,57 @@
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| 1 |
+
55
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| 2 |
+
55
|
| 3 |
+
S 40.2694 59.5039 47.3592
|
| 4 |
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S 40.2454 59.5671 47.3970
|
| 5 |
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S 40.2466 59.6287 47.4632
|
| 6 |
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S 40.2988 59.6350 47.5336
|
| 7 |
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S 40.3079 59.6352 47.5768
|
| 8 |
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S 40.2701 59.6716 47.6006
|
| 9 |
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S 40.2679 59.6708 47.6490
|
| 10 |
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S 40.2867 59.6352 47.6128
|
| 11 |
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S 40.3705 59.5587 47.5600
|
| 12 |
+
S 40.4530 59.4794 47.5534
|
| 13 |
+
S 40.4838 59.3850 47.5215
|
| 14 |
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S 40.5021 59.3239 47.4965
|
| 15 |
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S 40.4846 59.3121 47.4535
|
| 16 |
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S 40.4848 59.2645 47.3876
|
| 17 |
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S 40.4521 59.2684 47.3112
|
| 18 |
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S 40.3958 59.2711 47.1876
|
| 19 |
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S 40.3355 59.2776 47.1323
|
| 20 |
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S 40.3076 59.3014 47.1291
|
| 21 |
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S 40.2840 59.3766 47.1498
|
| 22 |
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S 40.3371 59.4249 47.2311
|
| 23 |
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S 40.3270 59.5218 47.3335
|
| 24 |
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S 40.3252 59.6046 47.3751
|
| 25 |
+
S 40.3746 59.6223 47.3988
|
| 26 |
+
S 40.5008 59.5863 47.4133
|
| 27 |
+
S 40.6705 59.5225 47.3933
|
| 28 |
+
S 40.6477 59.4235 47.3240
|
| 29 |
+
S 40.5635 59.4226 47.2869
|
| 30 |
+
S 40.4571 59.5305 47.2873
|
| 31 |
+
S 40.4050 59.5997 47.2838
|
| 32 |
+
S 40.4562 59.5744 47.3146
|
| 33 |
+
S 40.5697 59.5106 47.3790
|
| 34 |
+
S 40.7140 59.4925 47.4225
|
| 35 |
+
S 40.8523 59.5389 47.4829
|
| 36 |
+
S 40.8629 59.6401 47.5243
|
| 37 |
+
S 40.7510 59.7292 47.5460
|
| 38 |
+
S 40.6723 59.8722 47.5296
|
| 39 |
+
S 40.6496 60.0833 47.5089
|
| 40 |
+
S 40.6221 60.2812 47.5065
|
| 41 |
+
S 40.6150 60.5196 47.4752
|
| 42 |
+
S 40.6100 60.7611 47.4172
|
| 43 |
+
S 40.6225 60.8373 47.3838
|
| 44 |
+
S 40.5911 60.8640 47.3503
|
| 45 |
+
S 40.4608 60.8614 47.3280
|
| 46 |
+
S 40.3461 60.8482 47.3499
|
| 47 |
+
S 40.2499 60.8673 47.4036
|
| 48 |
+
S 40.2353 60.9008 47.4555
|
| 49 |
+
S 40.2824 60.8949 47.4768
|
| 50 |
+
S 40.3268 60.8856 47.4399
|
| 51 |
+
S 40.3854 60.9001 47.4793
|
| 52 |
+
S 40.4503 60.9534 47.5890
|
| 53 |
+
S 40.4458 61.0511 47.7229
|
| 54 |
+
S 40.3292 61.1824 47.8087
|
| 55 |
+
S 40.1744 61.3045 47.7847
|
| 56 |
+
S 40.0998 61.3876 47.6821
|
| 57 |
+
S 39.9968 61.4495 47.6922
|
1t32_ligand_native_448/MCpath29.xyz
ADDED
|
@@ -0,0 +1,100 @@
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|
| 1 |
+
98
|
| 2 |
+
98
|
| 3 |
+
S 40.3680 59.6029 47.2938
|
| 4 |
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S 40.3326 59.6493 47.2906
|
| 5 |
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S 40.2980 59.7005 47.2175
|
| 6 |
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S 40.3371 59.7820 47.1896
|
| 7 |
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S 40.3786 59.7572 47.1995
|
| 8 |
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S 40.4295 59.6423 47.2723
|
| 9 |
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S 40.4369 59.5331 47.3117
|
| 10 |
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S 40.3911 59.4339 47.2848
|
| 11 |
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S 40.3474 59.3784 47.2948
|
| 12 |
+
S 40.3114 59.3235 47.3742
|
| 13 |
+
S 40.3099 59.3819 47.4193
|
| 14 |
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S 40.3392 59.4615 47.4355
|
| 15 |
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S 40.3756 59.5217 47.3944
|
| 16 |
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S 40.4075 59.5883 47.3378
|
| 17 |
+
S 40.5294 59.6231 47.3031
|
| 18 |
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S 40.6718 59.6431 47.2611
|
| 19 |
+
S 40.7763 59.6660 47.1645
|
| 20 |
+
S 40.8411 59.7113 47.0199
|
| 21 |
+
S 40.9133 59.7036 46.8989
|
| 22 |
+
S 40.9333 59.7150 46.7619
|
| 23 |
+
S 40.8967 59.7192 46.6396
|
| 24 |
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S 40.8211 59.6915 46.5084
|
| 25 |
+
S 40.6986 59.6044 46.3419
|
| 26 |
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S 40.6059 59.5604 46.2830
|
| 27 |
+
S 40.5777 59.4850 46.1976
|
| 28 |
+
S 40.5681 59.4569 46.1591
|
| 29 |
+
S 40.4407 59.5224 46.1980
|
| 30 |
+
S 40.3025 59.5270 46.1442
|
| 31 |
+
S 40.1856 59.4840 46.0654
|
| 32 |
+
S 40.1764 59.4482 45.9567
|
| 33 |
+
S 40.2510 59.3945 45.8580
|
| 34 |
+
S 40.2118 59.3461 45.7612
|
| 35 |
+
S 40.2067 59.3206 45.8210
|
| 36 |
+
S 40.2509 59.2747 45.9287
|
| 37 |
+
S 40.2872 59.2543 45.9630
|
| 38 |
+
S 40.2560 59.3142 45.9964
|
| 39 |
+
S 40.2080 59.4282 45.9728
|
| 40 |
+
S 40.2011 59.4629 45.9097
|
| 41 |
+
S 40.2060 59.5213 45.7984
|
| 42 |
+
S 40.1684 59.5529 45.7436
|
| 43 |
+
S 40.1404 59.6476 45.6659
|
| 44 |
+
S 40.1448 59.7540 45.6142
|
| 45 |
+
S 40.1841 59.8245 45.5734
|
| 46 |
+
S 40.1930 59.9962 45.5694
|
| 47 |
+
S 40.2582 60.1483 45.5054
|
| 48 |
+
S 40.2891 60.2509 45.4439
|
| 49 |
+
S 40.2698 60.3600 45.3275
|
| 50 |
+
S 40.2613 60.4867 45.2982
|
| 51 |
+
S 40.2543 60.5931 45.4274
|
| 52 |
+
S 40.2422 60.6204 45.5003
|
| 53 |
+
S 40.2725 60.6574 45.5576
|
| 54 |
+
S 40.2960 60.7295 45.5156
|
| 55 |
+
S 40.3833 60.8239 45.4913
|
| 56 |
+
S 40.4303 60.8193 45.4905
|
| 57 |
+
S 40.4057 60.8280 45.6250
|
| 58 |
+
S 40.3984 60.8530 45.7425
|
| 59 |
+
S 40.4001 60.8466 45.7893
|
| 60 |
+
S 40.4254 60.8636 45.7458
|
| 61 |
+
S 40.3762 60.9016 45.6737
|
| 62 |
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S 40.3651 60.9430 45.6767
|
| 63 |
+
S 40.4012 61.0165 45.6976
|
| 64 |
+
S 40.4628 61.1090 45.6333
|
| 65 |
+
S 40.5072 61.2304 45.6106
|
| 66 |
+
S 40.5625 61.4053 45.6405
|
| 67 |
+
S 40.5662 61.5824 45.6215
|
| 68 |
+
S 40.5577 61.7268 45.5426
|
| 69 |
+
S 40.6154 61.8397 45.5428
|
| 70 |
+
S 40.6202 61.7982 45.5885
|
| 71 |
+
S 40.5349 61.7584 45.6014
|
| 72 |
+
S 40.3987 61.7432 45.6575
|
| 73 |
+
S 40.2957 61.6737 45.8164
|
| 74 |
+
S 40.2074 61.6904 45.9078
|
| 75 |
+
S 40.1982 61.7085 45.9039
|
| 76 |
+
S 40.2182 61.7736 45.8638
|
| 77 |
+
S 40.2225 61.8875 45.8282
|
| 78 |
+
S 40.2514 62.0025 45.7547
|
| 79 |
+
S 40.2746 62.0510 45.7117
|
| 80 |
+
S 40.3401 62.0461 45.7737
|
| 81 |
+
S 40.3177 62.0748 45.8250
|
| 82 |
+
S 40.2965 62.1211 45.8322
|
| 83 |
+
S 40.2982 62.0676 45.8327
|
| 84 |
+
S 40.3005 61.9590 45.7913
|
| 85 |
+
S 40.3258 61.8721 45.6939
|
| 86 |
+
S 40.4179 61.8607 45.6203
|
| 87 |
+
S 40.4421 61.8977 45.5070
|
| 88 |
+
S 40.4598 61.9397 45.3775
|
| 89 |
+
S 40.5510 61.9739 45.2506
|
| 90 |
+
S 40.6365 62.0792 45.1734
|
| 91 |
+
S 40.7121 62.1979 45.1086
|
| 92 |
+
S 40.8395 62.3370 45.0975
|
| 93 |
+
S 40.9413 62.4475 45.2235
|
| 94 |
+
S 40.9661 62.4930 45.3683
|
| 95 |
+
S 40.9683 62.5369 45.4256
|
| 96 |
+
S 40.9650 62.5305 45.4522
|
| 97 |
+
S 40.9290 62.5229 45.4057
|
| 98 |
+
S 40.8433 62.5662 45.2730
|
| 99 |
+
S 40.6386 62.6561 45.1569
|
| 100 |
+
S 40.5096 62.7779 45.1434
|
1t32_ligand_native_448/MCpath3.xyz
ADDED
|
@@ -0,0 +1,6 @@
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+
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| 2 |
+
4
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| 3 |
+
S 40.2231 59.4606 47.2700
|
| 4 |
+
S 40.1454 59.4947 47.2665
|
| 5 |
+
S 40.1009 59.4849 47.2529
|
| 6 |
+
S 40.0435 59.5081 47.2488
|
1t32_ligand_native_448/MCpath31.xyz
ADDED
|
@@ -0,0 +1,150 @@
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| 1 |
+
148
|
| 2 |
+
148
|
| 3 |
+
S 40.1940 59.6322 46.9450
|
| 4 |
+
S 40.1611 59.6118 46.9923
|
| 5 |
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S 40.1932 59.6309 47.0281
|
| 6 |
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S 40.2259 59.6327 47.0327
|
| 7 |
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S 40.2076 59.6273 47.0463
|
| 8 |
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S 40.1720 59.5859 47.0713
|
| 9 |
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S 40.1722 59.5932 47.1216
|
| 10 |
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S 40.1767 59.5681 47.1627
|
| 11 |
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S 40.1655 59.5050 47.1954
|
| 12 |
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S 40.1297 59.4187 47.2337
|
| 13 |
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S 40.1237 59.3858 47.3551
|
| 14 |
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S 40.1287 59.3798 47.4475
|
| 15 |
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S 40.1267 59.4474 47.5246
|
| 16 |
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S 40.1450 59.5441 47.5670
|
| 17 |
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S 40.2024 59.5724 47.6223
|
| 18 |
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S 40.2681 59.6159 47.6243
|
| 19 |
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S 40.2932 59.6399 47.6349
|
| 20 |
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S 40.2701 59.6174 47.6031
|
| 21 |
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S 40.2870 59.6467 47.5480
|
| 22 |
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S 40.3789 59.6627 47.5211
|
| 23 |
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S 40.4522 59.6727 47.5380
|
| 24 |
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S 40.4979 59.6730 47.5624
|
| 25 |
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S 40.5018 59.6170 47.5786
|
| 26 |
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S 40.4474 59.5895 47.5885
|
| 27 |
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S 40.4151 59.5746 47.6047
|
| 28 |
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S 40.4354 59.6044 47.6526
|
| 29 |
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S 40.4301 59.6416 47.6655
|
| 30 |
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S 40.4134 59.6154 47.6410
|
| 31 |
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S 40.4565 59.5965 47.6824
|
| 32 |
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S 40.4475 59.5025 47.7327
|
| 33 |
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S 40.5006 59.3679 47.7299
|
| 34 |
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S 40.4827 59.3300 47.6863
|
| 35 |
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S 40.4775 59.3282 47.6279
|
| 36 |
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S 40.5854 59.3607 47.5730
|
| 37 |
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S 40.6824 59.3605 47.5324
|
| 38 |
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S 40.6674 59.4364 47.4817
|
| 39 |
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S 40.6851 59.5002 47.4380
|
| 40 |
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S 40.7739 59.5054 47.4231
|
| 41 |
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S 40.8213 59.4856 47.4646
|
| 42 |
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S 40.7329 59.5457 47.5418
|
| 43 |
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S 40.6252 59.6412 47.5478
|
| 44 |
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S 40.5436 59.6768 47.5397
|
| 45 |
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S 40.4582 59.5673 47.5399
|
| 46 |
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S 40.4375 59.4739 47.5543
|
| 47 |
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S 40.5073 59.4170 47.6005
|
| 48 |
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S 40.5399 59.3973 47.5897
|
| 49 |
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S 40.5181 59.4615 47.6200
|
| 50 |
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S 40.5689 59.4836 47.6351
|
| 51 |
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S 40.5711 59.4407 47.5312
|
| 52 |
+
S 40.6473 59.3471 47.4298
|
| 53 |
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S 40.7562 59.2723 47.3847
|
| 54 |
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S 40.7816 59.3327 47.3861
|
| 55 |
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S 40.7642 59.3248 47.4593
|
| 56 |
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S 40.6952 59.2638 47.5492
|
| 57 |
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S 40.5900 59.2775 47.6460
|
| 58 |
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S 40.5903 59.3093 47.6142
|
| 59 |
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S 40.6605 59.3683 47.6206
|
| 60 |
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S 40.7245 59.3544 47.5415
|
| 61 |
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S 40.7205 59.3356 47.4006
|
| 62 |
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S 40.7285 59.3732 47.3154
|
| 63 |
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S 40.7037 59.4005 47.3012
|
| 64 |
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S 40.6978 59.4353 47.3280
|
| 65 |
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S 40.6806 59.4883 47.3716
|
| 66 |
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S 40.6473 59.5053 47.3958
|
| 67 |
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S 40.5093 59.4593 47.3444
|
| 68 |
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S 40.4081 59.4075 47.3078
|
| 69 |
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S 40.3214 59.4058 47.2285
|
| 70 |
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S 40.3348 59.4170 47.1938
|
| 71 |
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S 40.3572 59.4291 47.2313
|
| 72 |
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S 40.3878 59.4060 47.2186
|
| 73 |
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S 40.4662 59.4307 47.1795
|
| 74 |
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S 40.5889 59.5273 47.1663
|
| 75 |
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S 40.7060 59.5847 47.2168
|
| 76 |
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S 40.6996 59.6378 47.3050
|
| 77 |
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S 40.6721 59.7027 47.3906
|
| 78 |
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S 40.5912 59.6885 47.4970
|
| 79 |
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S 40.5638 59.7142 47.6201
|
| 80 |
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S 40.5923 59.6947 47.6005
|
| 81 |
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S 40.5712 59.6727 47.5254
|
| 82 |
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S 40.5055 59.6500 47.4661
|
| 83 |
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S 40.5202 59.5828 47.4506
|
| 84 |
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S 40.4430 59.5721 47.5047
|
| 85 |
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S 40.4111 59.6021 47.6119
|
| 86 |
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S 40.3633 59.6573 47.6920
|
| 87 |
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S 40.3879 59.6369 47.7690
|
| 88 |
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S 40.4960 59.5600 47.8457
|
| 89 |
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S 40.6053 59.5447 47.9133
|
| 90 |
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S 40.6703 59.4711 47.9002
|
| 91 |
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S 40.6684 59.4118 47.8256
|
| 92 |
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S 40.7732 59.4504 47.8015
|
| 93 |
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S 40.8375 59.5224 47.8157
|
| 94 |
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S 40.7809 59.5706 47.8462
|
| 95 |
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S 40.7553 59.5194 47.8373
|
| 96 |
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S 40.6950 59.4455 47.7356
|
| 97 |
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S 40.6689 59.3920 47.6426
|
| 98 |
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S 40.5758 59.4192 47.5545
|
| 99 |
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S 40.5179 59.4424 47.4881
|
| 100 |
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S 40.4435 59.4754 47.3862
|
| 101 |
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S 40.3962 59.5202 47.2514
|
| 102 |
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S 40.3868 59.5317 47.1981
|
| 103 |
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S 40.4451 59.5289 47.2033
|
| 104 |
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S 40.4881 59.6231 47.2208
|
| 105 |
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S 40.4142 59.6750 47.2647
|
| 106 |
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S 40.3392 59.8009 47.3650
|
| 107 |
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S 40.3104 60.2656 47.4255
|
| 108 |
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S 40.2607 60.9239 47.3933
|
| 109 |
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S 40.1748 61.4982 47.2977
|
| 110 |
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S 40.1728 61.9455 47.2022
|
| 111 |
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S 40.2807 62.1635 47.1666
|
| 112 |
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S 40.4000 62.3430 47.1964
|
| 113 |
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S 40.5404 62.4287 47.2824
|
| 114 |
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S 40.6321 62.4409 47.4233
|
| 115 |
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S 40.7545 62.3877 47.4991
|
| 116 |
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S 40.7882 62.2385 47.5568
|
| 117 |
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S 40.8581 62.0635 47.5110
|
| 118 |
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S 40.9408 61.8990 47.4359
|
| 119 |
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S 40.9796 61.7177 47.4420
|
| 120 |
+
S 40.9042 61.7099 47.4738
|
| 121 |
+
S 40.7095 61.7142 47.4206
|
| 122 |
+
S 40.5697 61.6745 47.3301
|
| 123 |
+
S 40.4967 61.7648 47.2287
|
| 124 |
+
S 40.4502 61.7899 47.1883
|
| 125 |
+
S 40.4652 61.7719 47.1264
|
| 126 |
+
S 40.5428 61.8094 47.1207
|
| 127 |
+
S 40.5571 61.9468 47.1432
|
| 128 |
+
S 40.5858 62.0977 47.1023
|
| 129 |
+
S 40.6546 62.2456 47.0689
|
| 130 |
+
S 40.7105 62.3440 47.1059
|
| 131 |
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S 40.7134 62.4154 47.1362
|
| 132 |
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S 40.6715 62.4030 47.1338
|
| 133 |
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S 40.6666 62.4133 47.1486
|
| 134 |
+
S 40.7345 62.4304 47.1800
|
| 135 |
+
S 40.7766 62.4746 47.1687
|
| 136 |
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S 40.7469 62.5833 47.2590
|
| 137 |
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S 40.6760 62.6575 47.3940
|
| 138 |
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S 40.6800 62.7386 47.5192
|
| 139 |
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S 40.7825 62.7513 47.5764
|
| 140 |
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S 40.8956 62.7475 47.5666
|
| 141 |
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S 40.9950 62.7392 47.5282
|
| 142 |
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S 40.9867 62.7220 47.4894
|
| 143 |
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S 40.9698 62.7794 47.4597
|
| 144 |
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S 40.9659 62.8955 47.4696
|
| 145 |
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S 40.9482 63.0527 47.5303
|
| 146 |
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S 40.8997 63.2404 47.5795
|
| 147 |
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S 40.7986 63.3672 47.6081
|
| 148 |
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S 40.6660 63.5405 47.6987
|
| 149 |
+
S 40.6243 63.6241 47.8265
|
| 150 |
+
S 40.6279 63.6880 47.9543
|
1t32_ligand_native_448/MCpath32.xyz
ADDED
|
@@ -0,0 +1,101 @@
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| 1 |
+
99
|
| 2 |
+
99
|
| 3 |
+
S 40.1169 59.4133 47.1259
|
| 4 |
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S 40.1291 59.4981 47.1727
|
| 5 |
+
S 40.1259 59.5200 47.2132
|
| 6 |
+
S 40.1427 59.5209 47.2703
|
| 7 |
+
S 40.1880 59.5476 47.2519
|
| 8 |
+
S 40.2042 59.5893 47.2188
|
| 9 |
+
S 40.1802 59.6318 47.2099
|
| 10 |
+
S 40.1414 59.6487 47.2117
|
| 11 |
+
S 40.1118 59.5907 47.2263
|
| 12 |
+
S 40.0859 59.4901 47.2220
|
| 13 |
+
S 40.1077 59.4879 47.2402
|
| 14 |
+
S 40.1259 59.5589 47.3003
|
| 15 |
+
S 40.1270 59.5867 47.3275
|
| 16 |
+
S 40.1303 59.5638 47.2271
|
| 17 |
+
S 40.1838 59.4844 47.1677
|
| 18 |
+
S 40.2445 59.4219 47.1772
|
| 19 |
+
S 40.3044 59.4460 47.2475
|
| 20 |
+
S 40.3335 59.4799 47.3314
|
| 21 |
+
S 40.2975 59.4895 47.4074
|
| 22 |
+
S 40.2789 59.4959 47.4295
|
| 23 |
+
S 40.2598 59.5374 47.4201
|
| 24 |
+
S 40.2701 59.6383 47.4328
|
| 25 |
+
S 40.3104 59.6719 47.4408
|
| 26 |
+
S 40.4127 59.6580 47.4862
|
| 27 |
+
S 40.5183 59.6228 47.5401
|
| 28 |
+
S 40.6260 59.6145 47.5648
|
| 29 |
+
S 40.6831 59.5661 47.6407
|
| 30 |
+
S 40.7409 59.5450 47.6721
|
| 31 |
+
S 40.7551 59.5517 47.7023
|
| 32 |
+
S 40.7584 59.5949 47.7605
|
| 33 |
+
S 40.7808 59.5881 47.7663
|
| 34 |
+
S 40.7613 59.6248 47.7585
|
| 35 |
+
S 40.7192 59.6183 47.6722
|
| 36 |
+
S 40.7271 59.4993 47.6244
|
| 37 |
+
S 40.7158 59.4860 47.6159
|
| 38 |
+
S 40.6458 59.4218 47.6349
|
| 39 |
+
S 40.5397 59.3226 47.6716
|
| 40 |
+
S 40.3984 59.2859 47.7205
|
| 41 |
+
S 40.3101 59.3276 47.7253
|
| 42 |
+
S 40.2642 59.3013 47.7484
|
| 43 |
+
S 40.3065 59.2799 47.7763
|
| 44 |
+
S 40.4350 59.3828 47.7740
|
| 45 |
+
S 40.5737 59.6135 47.7611
|
| 46 |
+
S 40.7350 59.7410 47.7547
|
| 47 |
+
S 40.7776 59.8840 47.7224
|
| 48 |
+
S 40.6821 60.1285 47.6752
|
| 49 |
+
S 40.6945 60.4082 47.6831
|
| 50 |
+
S 40.6765 60.6851 47.6747
|
| 51 |
+
S 40.6644 60.8809 47.6371
|
| 52 |
+
S 40.6503 60.9807 47.5682
|
| 53 |
+
S 40.5394 61.0372 47.5766
|
| 54 |
+
S 40.3957 61.0958 47.6067
|
| 55 |
+
S 40.2805 61.1209 47.5742
|
| 56 |
+
S 40.2180 61.0736 47.5359
|
| 57 |
+
S 40.2168 61.0960 47.5477
|
| 58 |
+
S 40.2822 61.1649 47.5207
|
| 59 |
+
S 40.3285 61.2499 47.4954
|
| 60 |
+
S 40.2896 61.4235 47.4826
|
| 61 |
+
S 40.2330 61.6108 47.4349
|
| 62 |
+
S 40.1353 61.7607 47.3945
|
| 63 |
+
S 40.0793 61.8689 47.3797
|
| 64 |
+
S 40.0979 61.8069 47.3566
|
| 65 |
+
S 40.1638 61.7026 47.3307
|
| 66 |
+
S 40.2496 61.6137 47.3603
|
| 67 |
+
S 40.2917 61.5396 47.3856
|
| 68 |
+
S 40.3248 61.5563 47.4057
|
| 69 |
+
S 40.3305 61.6634 47.4629
|
| 70 |
+
S 40.4797 61.7928 47.4951
|
| 71 |
+
S 40.6714 61.8715 47.5140
|
| 72 |
+
S 40.7555 62.0597 47.4475
|
| 73 |
+
S 40.6997 62.2710 47.3455
|
| 74 |
+
S 40.6393 62.3952 47.3291
|
| 75 |
+
S 40.6858 62.3525 47.2564
|
| 76 |
+
S 40.7140 62.3408 47.1419
|
| 77 |
+
S 40.7225 62.4733 47.0628
|
| 78 |
+
S 40.7209 62.6073 47.0428
|
| 79 |
+
S 40.7561 62.7539 47.0879
|
| 80 |
+
S 40.8053 62.8030 47.1542
|
| 81 |
+
S 40.8409 62.8464 47.2786
|
| 82 |
+
S 40.8299 62.8755 47.3984
|
| 83 |
+
S 40.7591 62.8242 47.4729
|
| 84 |
+
S 40.6618 62.7925 47.5138
|
| 85 |
+
S 40.6187 62.7540 47.5642
|
| 86 |
+
S 40.5909 62.7659 47.6060
|
| 87 |
+
S 40.5082 62.7567 47.6255
|
| 88 |
+
S 40.4762 62.6900 47.6408
|
| 89 |
+
S 40.5069 62.6915 47.6442
|
| 90 |
+
S 40.5508 62.7478 47.6378
|
| 91 |
+
S 40.5478 62.8604 47.5973
|
| 92 |
+
S 40.5053 62.9956 47.5838
|
| 93 |
+
S 40.4812 63.0942 47.5857
|
| 94 |
+
S 40.4280 63.2256 47.5361
|
| 95 |
+
S 40.3852 63.3346 47.5077
|
| 96 |
+
S 40.3868 63.3633 47.4288
|
| 97 |
+
S 40.4107 63.3406 47.3716
|
| 98 |
+
S 40.4211 63.3927 47.4018
|
| 99 |
+
S 40.3742 63.5358 47.4230
|
| 100 |
+
S 40.3789 63.6395 47.4509
|
| 101 |
+
S 40.3644 63.6904 47.4684
|
1t32_ligand_native_448/MCpath33.xyz
ADDED
|
@@ -0,0 +1,5 @@
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| 1 |
+
3
|
| 2 |
+
3
|
| 3 |
+
S 40.2760 59.4769 47.3491
|
| 4 |
+
S 40.2011 59.4886 47.3663
|
| 5 |
+
S 40.0834 59.5101 47.3745
|
1t32_ligand_native_448/MCpath34.xyz
ADDED
|
@@ -0,0 +1,7 @@
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| 1 |
+
5
|
| 2 |
+
5
|
| 3 |
+
S 40.2338 59.6335 47.2767
|
| 4 |
+
S 40.1421 59.6575 47.3140
|
| 5 |
+
S 40.1392 59.6813 47.3228
|
| 6 |
+
S 40.1193 59.7147 47.3645
|
| 7 |
+
S 40.0702 59.7621 47.4152
|
1t32_ligand_native_448/MCpath35.xyz
ADDED
|
@@ -0,0 +1,91 @@
|
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| 1 |
+
89
|
| 2 |
+
89
|
| 3 |
+
S 40.2874 59.6849 47.4136
|
| 4 |
+
S 40.2627 59.7060 47.3777
|
| 5 |
+
S 40.2574 59.7189 47.3764
|
| 6 |
+
S 40.2297 59.7051 47.3578
|
| 7 |
+
S 40.2081 59.6915 47.3200
|
| 8 |
+
S 40.1747 59.7294 47.2771
|
| 9 |
+
S 40.2179 59.7923 47.2534
|
| 10 |
+
S 40.2652 59.8383 47.2971
|
| 11 |
+
S 40.3013 59.8684 47.3638
|
| 12 |
+
S 40.3780 59.9590 47.4349
|
| 13 |
+
S 40.4161 59.9892 47.4912
|
| 14 |
+
S 40.4088 59.9453 47.5755
|
| 15 |
+
S 40.3976 59.8939 47.6215
|
| 16 |
+
S 40.3840 59.9075 47.6001
|
| 17 |
+
S 40.4117 59.9423 47.5628
|
| 18 |
+
S 40.4469 59.9769 47.5505
|
| 19 |
+
S 40.4786 60.0879 47.5662
|
| 20 |
+
S 40.5798 60.1519 47.6078
|
| 21 |
+
S 40.5720 60.1777 47.6334
|
| 22 |
+
S 40.5859 60.1502 47.6505
|
| 23 |
+
S 40.5924 60.1665 47.6615
|
| 24 |
+
S 40.5449 60.1738 47.6557
|
| 25 |
+
S 40.5027 60.2354 47.6335
|
| 26 |
+
S 40.5262 60.2012 47.6333
|
| 27 |
+
S 40.5991 60.1511 47.6704
|
| 28 |
+
S 40.6826 60.1842 47.6933
|
| 29 |
+
S 40.7398 60.2311 47.6156
|
| 30 |
+
S 40.7112 60.3143 47.5139
|
| 31 |
+
S 40.5772 60.4392 47.4341
|
| 32 |
+
S 40.4737 60.5153 47.3750
|
| 33 |
+
S 40.3255 60.5678 47.3398
|
| 34 |
+
S 40.1933 60.5587 47.3770
|
| 35 |
+
S 40.1420 60.5348 47.3435
|
| 36 |
+
S 40.1952 60.5538 47.3854
|
| 37 |
+
S 40.2847 60.4943 47.4935
|
| 38 |
+
S 40.3734 60.3914 47.5248
|
| 39 |
+
S 40.4991 60.3519 47.5350
|
| 40 |
+
S 40.4966 60.4248 47.5851
|
| 41 |
+
S 40.4472 60.5446 47.5177
|
| 42 |
+
S 40.4428 60.5925 47.5019
|
| 43 |
+
S 40.5130 60.5351 47.5019
|
| 44 |
+
S 40.5563 60.5401 47.4522
|
| 45 |
+
S 40.5635 60.6203 47.4012
|
| 46 |
+
S 40.5911 60.6410 47.3363
|
| 47 |
+
S 40.6401 60.6601 47.2613
|
| 48 |
+
S 40.5923 60.6769 47.2299
|
| 49 |
+
S 40.5054 60.6852 47.2339
|
| 50 |
+
S 40.4778 60.6553 47.2136
|
| 51 |
+
S 40.5075 60.6702 47.1713
|
| 52 |
+
S 40.4589 60.7260 47.2098
|
| 53 |
+
S 40.3835 60.9504 47.2523
|
| 54 |
+
S 40.3703 61.1736 47.2688
|
| 55 |
+
S 40.3673 61.4183 47.3206
|
| 56 |
+
S 40.3958 61.6706 47.3544
|
| 57 |
+
S 40.4155 61.8735 47.3622
|
| 58 |
+
S 40.4188 61.9664 47.3763
|
| 59 |
+
S 40.4551 61.9894 47.3685
|
| 60 |
+
S 40.4631 62.0292 47.3681
|
| 61 |
+
S 40.4518 62.0079 47.3610
|
| 62 |
+
S 40.4380 61.9947 47.3711
|
| 63 |
+
S 40.4203 62.0273 47.4470
|
| 64 |
+
S 40.4863 62.0932 47.5166
|
| 65 |
+
S 40.4219 62.2287 47.6028
|
| 66 |
+
S 40.3698 62.3131 47.7079
|
| 67 |
+
S 40.4330 62.4117 47.7751
|
| 68 |
+
S 40.4992 62.4829 47.7897
|
| 69 |
+
S 40.4816 62.5669 47.8146
|
| 70 |
+
S 40.4604 62.7138 47.8115
|
| 71 |
+
S 40.4936 62.8734 47.7493
|
| 72 |
+
S 40.5672 62.9122 47.6875
|
| 73 |
+
S 40.5931 62.9382 47.6829
|
| 74 |
+
S 40.6557 62.9977 47.7162
|
| 75 |
+
S 40.6933 62.9846 47.6851
|
| 76 |
+
S 40.6399 63.0124 47.6423
|
| 77 |
+
S 40.5961 63.0802 47.6386
|
| 78 |
+
S 40.5918 63.1765 47.6759
|
| 79 |
+
S 40.6219 63.2480 47.7258
|
| 80 |
+
S 40.6629 63.3202 47.8048
|
| 81 |
+
S 40.5895 63.3797 47.9033
|
| 82 |
+
S 40.4897 63.4129 47.9606
|
| 83 |
+
S 40.4197 63.3972 48.0118
|
| 84 |
+
S 40.3854 63.3730 48.1361
|
| 85 |
+
S 40.2682 63.4075 48.2887
|
| 86 |
+
S 40.2117 63.4343 48.4304
|
| 87 |
+
S 40.1489 63.4638 48.5615
|
| 88 |
+
S 40.1402 63.5241 48.7324
|
| 89 |
+
S 40.1190 63.5637 48.9060
|
| 90 |
+
S 40.1066 63.5795 48.9962
|
| 91 |
+
S 40.0716 63.5190 49.0020
|
1t32_ligand_native_448/MCpath36.xyz
ADDED
|
@@ -0,0 +1,53 @@
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| 1 |
+
51
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| 2 |
+
51
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| 3 |
+
S 40.2120 59.7659 47.6529
|
| 4 |
+
S 40.2067 59.8054 47.6763
|
| 5 |
+
S 40.2085 59.8423 47.6698
|
| 6 |
+
S 40.2120 59.8534 47.6251
|
| 7 |
+
S 40.1800 59.8575 47.6067
|
| 8 |
+
S 40.1821 59.8610 47.6251
|
| 9 |
+
S 40.2067 59.8308 47.5995
|
| 10 |
+
S 40.2467 59.7972 47.5291
|
| 11 |
+
S 40.3010 59.8079 47.5242
|
| 12 |
+
S 40.3382 59.8902 47.5208
|
| 13 |
+
S 40.3923 60.0014 47.5577
|
| 14 |
+
S 40.4263 60.0817 47.5510
|
| 15 |
+
S 40.4304 60.2025 47.5019
|
| 16 |
+
S 40.4421 60.3426 47.4255
|
| 17 |
+
S 40.4727 60.3948 47.2857
|
| 18 |
+
S 40.5146 60.4791 47.1563
|
| 19 |
+
S 40.5840 60.5485 47.0981
|
| 20 |
+
S 40.5769 60.4815 47.1081
|
| 21 |
+
S 40.5472 60.4319 47.1794
|
| 22 |
+
S 40.4814 60.3927 47.2838
|
| 23 |
+
S 40.4013 60.3265 47.3538
|
| 24 |
+
S 40.3123 60.3099 47.4026
|
| 25 |
+
S 40.2264 60.2941 47.5074
|
| 26 |
+
S 40.2099 60.2721 47.6876
|
| 27 |
+
S 40.2357 60.2469 47.8782
|
| 28 |
+
S 40.3020 60.2730 48.0309
|
| 29 |
+
S 40.3106 60.2613 48.1425
|
| 30 |
+
S 40.2770 60.2372 48.3219
|
| 31 |
+
S 40.3711 60.2493 48.4685
|
| 32 |
+
S 40.5202 60.3361 48.5512
|
| 33 |
+
S 40.5856 60.4607 48.6028
|
| 34 |
+
S 40.6016 60.5574 48.6556
|
| 35 |
+
S 40.5571 60.6646 48.7820
|
| 36 |
+
S 40.5565 60.7810 48.9506
|
| 37 |
+
S 40.5256 60.8733 49.0108
|
| 38 |
+
S 40.5359 60.8470 49.0376
|
| 39 |
+
S 40.4835 60.8502 49.0282
|
| 40 |
+
S 40.4122 60.8234 48.9637
|
| 41 |
+
S 40.3214 60.8792 48.8655
|
| 42 |
+
S 40.3292 60.9906 48.8287
|
| 43 |
+
S 40.3583 61.0548 48.8350
|
| 44 |
+
S 40.3198 61.0744 48.8175
|
| 45 |
+
S 40.2627 61.0828 48.7465
|
| 46 |
+
S 40.3258 61.1231 48.6660
|
| 47 |
+
S 40.3657 61.1743 48.7257
|
| 48 |
+
S 40.3581 61.2592 48.8009
|
| 49 |
+
S 40.3763 61.3486 48.8448
|
| 50 |
+
S 40.3421 61.4299 48.8829
|
| 51 |
+
S 40.2597 61.5747 48.8969
|
| 52 |
+
S 40.1180 61.7075 48.8792
|
| 53 |
+
S 40.0131 61.7186 48.8607
|
1t32_ligand_native_448/MCpath37.xyz
ADDED
|
@@ -0,0 +1,116 @@
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|
| 1 |
+
114
|
| 2 |
+
114
|
| 3 |
+
S 40.4232 59.6084 47.2672
|
| 4 |
+
S 40.3965 59.6441 47.3299
|
| 5 |
+
S 40.4108 59.6753 47.3713
|
| 6 |
+
S 40.4193 59.5852 47.4006
|
| 7 |
+
S 40.3185 59.5541 47.4269
|
| 8 |
+
S 40.2948 59.6186 47.4273
|
| 9 |
+
S 40.2812 59.6404 47.3953
|
| 10 |
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S 40.2629 59.6269 47.3556
|
| 11 |
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S 40.3400 59.6390 47.3236
|
| 12 |
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S 40.4341 59.6744 47.2985
|
| 13 |
+
S 40.4730 59.7148 47.2943
|
| 14 |
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S 40.5073 59.7860 47.3231
|
| 15 |
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S 40.5545 59.8983 47.3523
|
| 16 |
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S 40.5741 60.0657 47.4314
|
| 17 |
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S 40.5802 60.1467 47.4801
|
| 18 |
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S 40.5467 60.1991 47.5444
|
| 19 |
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S 40.4549 60.2436 47.5704
|
| 20 |
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S 40.4621 60.2426 47.6092
|
| 21 |
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S 40.4540 60.2514 47.6726
|
| 22 |
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S 40.4817 60.2647 47.6645
|
| 23 |
+
S 40.5026 60.2630 47.6156
|
| 24 |
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S 40.4782 60.3460 47.5825
|
| 25 |
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S 40.4325 60.4148 47.5569
|
| 26 |
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S 40.4306 60.4619 47.5988
|
| 27 |
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S 40.4450 60.4527 47.6043
|
| 28 |
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S 40.4549 60.4169 47.5756
|
| 29 |
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S 40.4539 60.3505 47.5428
|
| 30 |
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S 40.4878 60.2928 47.5367
|
| 31 |
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S 40.4941 60.2168 47.5464
|
| 32 |
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S 40.5492 60.1895 47.5519
|
| 33 |
+
S 40.6681 60.2592 47.5035
|
| 34 |
+
S 40.8152 60.3547 47.4560
|
| 35 |
+
S 40.9596 60.4908 47.4239
|
| 36 |
+
S 41.0271 60.5589 47.3466
|
| 37 |
+
S 40.9687 60.6711 47.2696
|
| 38 |
+
S 40.8975 60.7542 47.2358
|
| 39 |
+
S 40.9288 60.8468 47.2702
|
| 40 |
+
S 40.9174 60.9725 47.2851
|
| 41 |
+
S 40.9052 61.0530 47.2731
|
| 42 |
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S 40.8709 61.1720 47.2195
|
| 43 |
+
S 40.8646 61.2511 47.1650
|
| 44 |
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S 40.8048 61.3065 47.0940
|
| 45 |
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S 40.7346 61.4253 46.9968
|
| 46 |
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S 40.7795 61.5606 46.8054
|
| 47 |
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S 40.8296 61.6146 46.6081
|
| 48 |
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S 40.7852 61.6971 46.5356
|
| 49 |
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S 40.7320 61.7773 46.4741
|
| 50 |
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S 40.7239 61.7701 46.4408
|
| 51 |
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S 40.7407 61.7095 46.4767
|
| 52 |
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S 40.7501 61.6887 46.4779
|
| 53 |
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S 40.7266 61.6741 46.4310
|
| 54 |
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S 40.5687 61.7222 46.3652
|
| 55 |
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S 40.4166 61.7054 46.2824
|
| 56 |
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S 40.2814 61.6598 46.2044
|
| 57 |
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S 40.1675 61.6014 46.0743
|
| 58 |
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S 40.1012 61.5494 45.9382
|
| 59 |
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S 40.1194 61.4989 45.7753
|
| 60 |
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S 40.1696 61.4927 45.6484
|
| 61 |
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S 40.1635 61.5072 45.5150
|
| 62 |
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S 40.1566 61.4618 45.3401
|
| 63 |
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S 40.1800 61.3445 45.1868
|
| 64 |
+
S 40.2446 61.2526 45.0517
|
| 65 |
+
S 40.3476 61.2217 45.0184
|
| 66 |
+
S 40.4538 61.1877 45.0161
|
| 67 |
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S 40.4589 61.0668 45.0595
|
| 68 |
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S 40.4782 60.9977 45.0217
|
| 69 |
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S 40.5873 60.9551 45.0524
|
| 70 |
+
S 40.7226 60.9259 45.0860
|
| 71 |
+
S 40.7640 60.9490 45.1621
|
| 72 |
+
S 40.8563 61.0902 45.2213
|
| 73 |
+
S 40.9119 61.1127 45.1698
|
| 74 |
+
S 40.8367 61.1427 45.0889
|
| 75 |
+
S 40.7405 61.1457 44.9575
|
| 76 |
+
S 40.6345 61.1687 44.7820
|
| 77 |
+
S 40.5200 61.1558 44.6457
|
| 78 |
+
S 40.4669 61.1774 44.6300
|
| 79 |
+
S 40.4184 61.2144 44.6742
|
| 80 |
+
S 40.4306 61.2652 44.7115
|
| 81 |
+
S 40.4369 61.3413 44.7272
|
| 82 |
+
S 40.3731 61.4275 44.7440
|
| 83 |
+
S 40.3809 61.4983 44.7043
|
| 84 |
+
S 40.3644 61.5183 44.6925
|
| 85 |
+
S 40.3970 61.4244 44.6838
|
| 86 |
+
S 40.3712 61.2953 44.5882
|
| 87 |
+
S 40.3869 61.2317 44.4902
|
| 88 |
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S 40.4832 61.3256 44.4811
|
| 89 |
+
S 40.5235 61.3361 44.4480
|
| 90 |
+
S 40.5394 61.3681 44.4228
|
| 91 |
+
S 40.5412 61.4117 44.4859
|
| 92 |
+
S 40.4960 61.4173 44.4960
|
| 93 |
+
S 40.4955 61.4219 44.4079
|
| 94 |
+
S 40.5385 61.3541 44.3719
|
| 95 |
+
S 40.5941 61.2772 44.3742
|
| 96 |
+
S 40.6269 61.2359 44.3662
|
| 97 |
+
S 40.6179 61.2699 44.3398
|
| 98 |
+
S 40.5731 61.3062 44.3488
|
| 99 |
+
S 40.4650 61.3674 44.3521
|
| 100 |
+
S 40.4039 61.2984 44.3667
|
| 101 |
+
S 40.4255 61.3330 44.3905
|
| 102 |
+
S 40.4289 61.3788 44.3600
|
| 103 |
+
S 40.4366 61.4639 44.3416
|
| 104 |
+
S 40.4195 61.5648 44.3353
|
| 105 |
+
S 40.4248 61.6241 44.3840
|
| 106 |
+
S 40.3816 61.6139 44.4414
|
| 107 |
+
S 40.2746 61.6409 44.5218
|
| 108 |
+
S 40.2627 61.6180 44.5476
|
| 109 |
+
S 40.3963 61.5927 44.5599
|
| 110 |
+
S 40.5278 61.6328 44.5766
|
| 111 |
+
S 40.6688 61.7268 44.5909
|
| 112 |
+
S 40.7649 61.9042 44.6742
|
| 113 |
+
S 40.8644 62.1745 44.7931
|
| 114 |
+
S 40.9393 62.3110 44.8635
|
| 115 |
+
S 40.9374 62.4768 44.8962
|
| 116 |
+
S 40.8473 62.6746 44.9060
|
1t32_ligand_native_448/MCpath38.xyz
ADDED
|
@@ -0,0 +1,14 @@
|
|
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|
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|
| 1 |
+
12
|
| 2 |
+
12
|
| 3 |
+
S 40.2271 59.7629 47.2510
|
| 4 |
+
S 40.1660 59.8346 47.2648
|
| 5 |
+
S 40.1052 59.9208 47.2642
|
| 6 |
+
S 40.0905 59.9586 47.2598
|
| 7 |
+
S 40.1310 59.9873 47.2136
|
| 8 |
+
S 40.1775 60.0361 47.2089
|
| 9 |
+
S 40.1671 60.0849 47.1748
|
| 10 |
+
S 40.1726 60.0834 47.1780
|
| 11 |
+
S 40.2158 60.0615 47.2291
|
| 12 |
+
S 40.1857 60.1027 47.2565
|
| 13 |
+
S 40.1064 60.1722 47.3232
|
| 14 |
+
S 40.0646 60.2197 47.3850
|
1t32_ligand_native_448/MCpath39.xyz
ADDED
|
@@ -0,0 +1,121 @@
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
| 1 |
+
119
|
| 2 |
+
119
|
| 3 |
+
S 40.3425 59.6269 47.1643
|
| 4 |
+
S 40.3868 59.6038 47.2057
|
| 5 |
+
S 40.4149 59.5464 47.2444
|
| 6 |
+
S 40.4212 59.4278 47.2893
|
| 7 |
+
S 40.3275 59.3889 47.3164
|
| 8 |
+
S 40.2686 59.3615 47.3653
|
| 9 |
+
S 40.2388 59.3785 47.3805
|
| 10 |
+
S 40.2785 59.4092 47.3418
|
| 11 |
+
S 40.3441 59.4270 47.2756
|
| 12 |
+
S 40.3672 59.3900 47.2966
|
| 13 |
+
S 40.3518 59.3195 47.3883
|
| 14 |
+
S 40.4127 59.2669 47.4120
|
| 15 |
+
S 40.4988 59.3137 47.3423
|
| 16 |
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S 40.4961 59.4352 47.2721
|
| 17 |
+
S 40.4498 59.5058 47.2584
|
| 18 |
+
S 40.4699 59.4606 47.2562
|
| 19 |
+
S 40.5829 59.3901 47.3136
|
| 20 |
+
S 40.6683 59.3909 47.4308
|
| 21 |
+
S 40.6630 59.4418 47.5077
|
| 22 |
+
S 40.6463 59.4249 47.5666
|
| 23 |
+
S 40.5890 59.4279 47.6532
|
| 24 |
+
S 40.5255 59.4656 47.6782
|
| 25 |
+
S 40.4950 59.4488 47.6675
|
| 26 |
+
S 40.4231 59.4208 47.7327
|
| 27 |
+
S 40.3754 59.4263 47.6959
|
| 28 |
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S 40.3296 59.4158 47.6301
|
| 29 |
+
S 40.3461 59.4459 47.5951
|
| 30 |
+
S 40.4183 59.4417 47.5575
|
| 31 |
+
S 40.4555 59.4574 47.5653
|
| 32 |
+
S 40.4057 59.4976 47.5259
|
| 33 |
+
S 40.3901 59.5449 47.5259
|
| 34 |
+
S 40.4605 59.6024 47.4893
|
| 35 |
+
S 40.5444 59.6363 47.4549
|
| 36 |
+
S 40.6624 59.7196 47.4456
|
| 37 |
+
S 40.7918 59.8076 47.4150
|
| 38 |
+
S 40.8213 60.0881 47.4124
|
| 39 |
+
S 40.7668 60.4301 47.4074
|
| 40 |
+
S 40.7128 60.7633 47.4422
|
| 41 |
+
S 40.6465 60.9488 47.4393
|
| 42 |
+
S 40.6563 60.9937 47.4491
|
| 43 |
+
S 40.6605 61.0574 47.4532
|
| 44 |
+
S 40.6020 61.0713 47.4472
|
| 45 |
+
S 40.5533 61.0098 47.4874
|
| 46 |
+
S 40.4911 61.0462 47.5377
|
| 47 |
+
S 40.3809 61.1352 47.6044
|
| 48 |
+
S 40.3392 61.1834 47.6608
|
| 49 |
+
S 40.2723 61.2357 47.7243
|
| 50 |
+
S 40.2769 61.2207 47.8046
|
| 51 |
+
S 40.3162 61.2787 47.8480
|
| 52 |
+
S 40.3276 61.4096 47.8695
|
| 53 |
+
S 40.3223 61.4628 47.8309
|
| 54 |
+
S 40.3218 61.4245 47.7502
|
| 55 |
+
S 40.3695 61.4338 47.6254
|
| 56 |
+
S 40.4498 61.4985 47.5120
|
| 57 |
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S 40.5465 61.6059 47.4125
|
| 58 |
+
S 40.5669 61.7319 47.3770
|
| 59 |
+
S 40.5346 61.7788 47.3371
|
| 60 |
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S 40.4250 61.7795 47.2715
|
| 61 |
+
S 40.3688 61.7025 47.1875
|
| 62 |
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S 40.3852 61.7330 47.1594
|
| 63 |
+
S 40.3993 61.7189 47.1440
|
| 64 |
+
S 40.4516 61.7608 47.2084
|
| 65 |
+
S 40.5336 61.8478 47.2875
|
| 66 |
+
S 40.5974 61.9811 47.3835
|
| 67 |
+
S 40.6174 62.1575 47.5099
|
| 68 |
+
S 40.6014 62.2818 47.6252
|
| 69 |
+
S 40.6518 62.4316 47.7610
|
| 70 |
+
S 40.6962 62.5893 47.8553
|
| 71 |
+
S 40.7565 62.7187 47.9049
|
| 72 |
+
S 40.8210 62.7875 47.9213
|
| 73 |
+
S 40.9282 62.8288 47.9178
|
| 74 |
+
S 40.9595 62.8702 47.9535
|
| 75 |
+
S 41.0288 62.9256 48.0165
|
| 76 |
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S 41.1547 62.9925 48.1077
|
| 77 |
+
S 41.2135 63.0720 48.1667
|
| 78 |
+
S 41.2153 63.0938 48.2303
|
| 79 |
+
S 41.2342 63.0598 48.3092
|
| 80 |
+
S 41.1642 62.9525 48.3807
|
| 81 |
+
S 41.1222 62.8400 48.4725
|
| 82 |
+
S 41.1111 62.7820 48.5271
|
| 83 |
+
S 41.1758 62.6679 48.5715
|
| 84 |
+
S 41.3120 62.5407 48.5807
|
| 85 |
+
S 41.4083 62.4234 48.5133
|
| 86 |
+
S 41.5002 62.2960 48.4221
|
| 87 |
+
S 41.5628 62.2024 48.4152
|
| 88 |
+
S 41.6795 62.1193 48.4491
|
| 89 |
+
S 41.7668 62.0308 48.5283
|
| 90 |
+
S 41.7846 62.0428 48.5532
|
| 91 |
+
S 41.7444 62.0684 48.6178
|
| 92 |
+
S 41.7293 62.0476 48.7250
|
| 93 |
+
S 41.6261 62.0341 48.8110
|
| 94 |
+
S 41.5376 62.0074 48.8271
|
| 95 |
+
S 41.4644 61.9775 48.8242
|
| 96 |
+
S 41.4380 61.9412 48.8234
|
| 97 |
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S 41.4240 61.9268 48.8601
|
| 98 |
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S 41.3185 61.8478 48.9042
|
| 99 |
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S 41.1750 61.8317 48.9153
|
| 100 |
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S 41.1012 61.8695 48.9279
|
| 101 |
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S 41.1176 61.9427 48.8836
|
| 102 |
+
S 41.2269 62.0130 48.8462
|
| 103 |
+
S 41.3536 62.0756 48.8567
|
| 104 |
+
S 41.4088 62.1829 48.9263
|
| 105 |
+
S 41.4017 62.2882 49.0163
|
| 106 |
+
S 41.3672 62.3715 49.1751
|
| 107 |
+
S 41.3315 62.5231 49.4475
|
| 108 |
+
S 41.3150 62.6801 49.6924
|
| 109 |
+
S 41.2860 62.7716 49.8923
|
| 110 |
+
S 41.3178 62.9315 50.0225
|
| 111 |
+
S 41.2652 63.0916 50.0756
|
| 112 |
+
S 41.1296 63.1602 50.0407
|
| 113 |
+
S 41.0244 63.2188 50.0126
|
| 114 |
+
S 40.9480 63.1958 49.9622
|
| 115 |
+
S 40.8330 63.1177 49.9486
|
| 116 |
+
S 40.6941 63.0594 50.0108
|
| 117 |
+
S 40.5279 62.9130 50.1448
|
| 118 |
+
S 40.3254 62.7877 50.2719
|
| 119 |
+
S 40.1999 62.7144 50.4345
|
| 120 |
+
S 40.1176 62.7697 50.5214
|
| 121 |
+
S 40.0146 62.8610 50.5931
|
1t32_ligand_native_448/MCpath4.xyz
ADDED
|
@@ -0,0 +1,6 @@
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|
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| 1 |
+
4
|
| 2 |
+
4
|
| 3 |
+
S 40.2478 59.8364 47.2201
|
| 4 |
+
S 40.1889 59.8408 47.2196
|
| 5 |
+
S 40.0894 59.7975 47.2109
|
| 6 |
+
S 40.0301 59.7985 47.1712
|
1t32_ligand_native_448/MCpath40.xyz
ADDED
|
@@ -0,0 +1,6 @@
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| 1 |
+
4
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| 2 |
+
4
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| 3 |
+
S 40.3529 59.8406 47.3386
|
| 4 |
+
S 40.2938 59.7991 47.3320
|
| 5 |
+
S 40.1634 59.7616 47.3191
|
| 6 |
+
S 40.0513 59.7939 47.2927
|
1t32_ligand_native_448/MCpath41.xyz
ADDED
|
@@ -0,0 +1,97 @@
|
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|
| 1 |
+
95
|
| 2 |
+
95
|
| 3 |
+
S 40.2767 59.5926 47.1853
|
| 4 |
+
S 40.2187 59.6332 47.1454
|
| 5 |
+
S 40.1713 59.5836 47.0610
|
| 6 |
+
S 40.1295 59.5748 47.0341
|
| 7 |
+
S 40.1211 59.6388 47.0664
|
| 8 |
+
S 40.1938 59.6902 47.1267
|
| 9 |
+
S 40.2549 59.6808 47.2413
|
| 10 |
+
S 40.2869 59.6193 47.3241
|
| 11 |
+
S 40.2902 59.5652 47.3795
|
| 12 |
+
S 40.2803 59.5262 47.4305
|
| 13 |
+
S 40.2949 59.4743 47.5151
|
| 14 |
+
S 40.2967 59.4388 47.5780
|
| 15 |
+
S 40.2627 59.4627 47.5819
|
| 16 |
+
S 40.2604 59.5386 47.5716
|
| 17 |
+
S 40.2925 59.5922 47.5930
|
| 18 |
+
S 40.3700 59.6286 47.6441
|
| 19 |
+
S 40.4381 59.6768 47.6980
|
| 20 |
+
S 40.4468 59.6576 47.7209
|
| 21 |
+
S 40.4643 59.5835 47.7475
|
| 22 |
+
S 40.4725 59.5327 47.7419
|
| 23 |
+
S 40.4966 59.5314 47.7090
|
| 24 |
+
S 40.5350 59.5687 47.5978
|
| 25 |
+
S 40.5080 59.6301 47.4766
|
| 26 |
+
S 40.5460 59.6911 47.3911
|
| 27 |
+
S 40.5706 59.6964 47.3217
|
| 28 |
+
S 40.6234 59.7252 47.2868
|
| 29 |
+
S 40.7079 59.6741 47.2551
|
| 30 |
+
S 40.7405 59.6264 47.2906
|
| 31 |
+
S 40.7496 59.5664 47.3644
|
| 32 |
+
S 40.7334 59.5054 47.4156
|
| 33 |
+
S 40.7653 59.4936 47.4334
|
| 34 |
+
S 40.8122 59.4543 47.5310
|
| 35 |
+
S 40.8614 59.4444 47.6573
|
| 36 |
+
S 40.8771 59.4148 47.7062
|
| 37 |
+
S 40.8574 59.3330 47.6528
|
| 38 |
+
S 40.7896 59.2906 47.6057
|
| 39 |
+
S 40.7420 59.3600 47.5662
|
| 40 |
+
S 40.7385 59.4705 47.5354
|
| 41 |
+
S 40.7393 59.5562 47.5171
|
| 42 |
+
S 40.7111 59.5145 47.4960
|
| 43 |
+
S 40.6235 59.4840 47.6001
|
| 44 |
+
S 40.5504 59.4104 47.6703
|
| 45 |
+
S 40.5818 59.3353 47.6559
|
| 46 |
+
S 40.5575 59.2810 47.6900
|
| 47 |
+
S 40.5467 59.2468 47.6718
|
| 48 |
+
S 40.5587 59.3199 47.6469
|
| 49 |
+
S 40.5635 59.4732 47.5473
|
| 50 |
+
S 40.5305 59.6630 47.4878
|
| 51 |
+
S 40.4352 59.7757 47.3837
|
| 52 |
+
S 40.3295 60.0114 47.2950
|
| 53 |
+
S 40.2703 60.2934 47.2155
|
| 54 |
+
S 40.2810 60.6367 47.1828
|
| 55 |
+
S 40.2858 60.9379 47.1593
|
| 56 |
+
S 40.2889 61.1919 47.1358
|
| 57 |
+
S 40.3020 61.3969 47.1003
|
| 58 |
+
S 40.3710 61.5157 47.0568
|
| 59 |
+
S 40.4547 61.6157 47.0522
|
| 60 |
+
S 40.5467 61.7168 47.0753
|
| 61 |
+
S 40.6061 61.7401 47.0729
|
| 62 |
+
S 40.6932 61.6955 47.0594
|
| 63 |
+
S 40.7361 61.6366 47.1412
|
| 64 |
+
S 40.6845 61.6925 47.2237
|
| 65 |
+
S 40.6641 61.7188 47.2428
|
| 66 |
+
S 40.6335 61.8308 47.2583
|
| 67 |
+
S 40.6495 61.9501 47.3013
|
| 68 |
+
S 40.6715 62.0927 47.4189
|
| 69 |
+
S 40.7278 62.1758 47.5216
|
| 70 |
+
S 40.7052 62.2294 47.5631
|
| 71 |
+
S 40.6629 62.2994 47.6362
|
| 72 |
+
S 40.6091 62.3786 47.6861
|
| 73 |
+
S 40.5984 62.3895 47.7552
|
| 74 |
+
S 40.5280 62.3962 47.6851
|
| 75 |
+
S 40.4440 62.3762 47.6076
|
| 76 |
+
S 40.3473 62.3912 47.5808
|
| 77 |
+
S 40.2617 62.3899 47.6230
|
| 78 |
+
S 40.2326 62.3342 47.6495
|
| 79 |
+
S 40.2196 62.2918 47.6312
|
| 80 |
+
S 40.2159 62.2734 47.5780
|
| 81 |
+
S 40.1771 62.3142 47.5268
|
| 82 |
+
S 40.1181 62.4041 47.4983
|
| 83 |
+
S 40.1209 62.5439 47.5195
|
| 84 |
+
S 40.1664 62.5987 47.5273
|
| 85 |
+
S 40.2609 62.6426 47.5090
|
| 86 |
+
S 40.3538 62.6219 47.5038
|
| 87 |
+
S 40.4106 62.5796 47.4988
|
| 88 |
+
S 40.4225 62.5757 47.5144
|
| 89 |
+
S 40.4099 62.5886 47.5357
|
| 90 |
+
S 40.3718 62.6271 47.5079
|
| 91 |
+
S 40.3334 62.6686 47.5399
|
| 92 |
+
S 40.3071 62.7656 47.5906
|
| 93 |
+
S 40.3554 62.9428 47.6314
|
| 94 |
+
S 40.4636 63.1436 47.6753
|
| 95 |
+
S 40.6017 63.3406 47.7297
|
| 96 |
+
S 40.6523 63.5028 47.7423
|
| 97 |
+
S 40.7236 63.7331 47.7040
|
1t32_ligand_native_448/MCpath42.xyz
ADDED
|
@@ -0,0 +1,5 @@
|
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| 1 |
+
3
|
| 2 |
+
3
|
| 3 |
+
S 40.2220 59.3500 47.0829
|
| 4 |
+
S 40.1466 59.4231 47.1188
|
| 5 |
+
S 40.0686 59.4859 47.1717
|
1t32_ligand_native_448/MCpath43.xyz
ADDED
|
@@ -0,0 +1,100 @@
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|
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|
| 1 |
+
98
|
| 2 |
+
98
|
| 3 |
+
S 40.1845 59.6729 47.2109
|
| 4 |
+
S 40.1821 59.7568 47.1914
|
| 5 |
+
S 40.1296 59.8488 47.1219
|
| 6 |
+
S 40.0950 59.9281 47.0581
|
| 7 |
+
S 40.1115 59.9417 47.0355
|
| 8 |
+
S 40.1161 59.8917 47.0292
|
| 9 |
+
S 40.1760 59.8193 47.0206
|
| 10 |
+
S 40.2195 59.7441 47.0079
|
| 11 |
+
S 40.2755 59.6891 47.0434
|
| 12 |
+
S 40.2893 59.5880 47.0773
|
| 13 |
+
S 40.2677 59.5278 47.1366
|
| 14 |
+
S 40.2613 59.5505 47.2000
|
| 15 |
+
S 40.2172 59.6164 47.2717
|
| 16 |
+
S 40.2223 59.5792 47.3122
|
| 17 |
+
S 40.2600 59.5309 47.3125
|
| 18 |
+
S 40.2932 59.5163 47.3444
|
| 19 |
+
S 40.3281 59.4141 47.3786
|
| 20 |
+
S 40.4235 59.2759 47.4207
|
| 21 |
+
S 40.5083 59.2540 47.4447
|
| 22 |
+
S 40.5647 59.2861 47.5158
|
| 23 |
+
S 40.6637 59.3380 47.5692
|
| 24 |
+
S 40.7231 59.3545 47.6076
|
| 25 |
+
S 40.7072 59.3359 47.5642
|
| 26 |
+
S 40.6611 59.3247 47.5413
|
| 27 |
+
S 40.6288 59.2688 47.4984
|
| 28 |
+
S 40.6926 59.2765 47.4618
|
| 29 |
+
S 40.7049 59.2842 47.4646
|
| 30 |
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S 40.6820 59.3092 47.4285
|
| 31 |
+
S 40.6877 59.3195 47.3778
|
| 32 |
+
S 40.6502 59.3202 47.4220
|
| 33 |
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S 40.5463 59.3482 47.4484
|
| 34 |
+
S 40.5182 59.4060 47.4853
|
| 35 |
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S 40.5247 59.4137 47.5345
|
| 36 |
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S 40.5777 59.4319 47.6074
|
| 37 |
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S 40.6019 59.4103 47.6422
|
| 38 |
+
S 40.6078 59.3861 47.6576
|
| 39 |
+
S 40.5684 59.3882 47.6524
|
| 40 |
+
S 40.5196 59.3920 47.6609
|
| 41 |
+
S 40.5128 59.4263 47.7644
|
| 42 |
+
S 40.4748 59.5067 47.8242
|
| 43 |
+
S 40.4403 59.6325 47.8355
|
| 44 |
+
S 40.4650 59.7156 47.7766
|
| 45 |
+
S 40.4385 59.8471 47.6971
|
| 46 |
+
S 40.3565 60.0765 47.7015
|
| 47 |
+
S 40.2975 60.3076 47.7199
|
| 48 |
+
S 40.2624 60.5267 47.7416
|
| 49 |
+
S 40.2860 60.6676 47.8386
|
| 50 |
+
S 40.3656 60.8531 47.8888
|
| 51 |
+
S 40.4325 61.0162 47.8926
|
| 52 |
+
S 40.4890 61.1596 47.8711
|
| 53 |
+
S 40.4915 61.2979 47.7842
|
| 54 |
+
S 40.5283 61.3692 47.8085
|
| 55 |
+
S 40.5719 61.4035 47.8640
|
| 56 |
+
S 40.5652 61.4981 47.8726
|
| 57 |
+
S 40.5768 61.5544 47.8450
|
| 58 |
+
S 40.5906 61.6020 47.8261
|
| 59 |
+
S 40.6101 61.6965 47.8443
|
| 60 |
+
S 40.6411 61.7160 47.8708
|
| 61 |
+
S 40.6342 61.7045 47.8487
|
| 62 |
+
S 40.6536 61.6554 47.8227
|
| 63 |
+
S 40.7023 61.5958 47.8009
|
| 64 |
+
S 40.7463 61.5701 47.7756
|
| 65 |
+
S 40.7925 61.6182 47.7342
|
| 66 |
+
S 40.8760 61.6503 47.6739
|
| 67 |
+
S 40.9137 61.7344 47.6075
|
| 68 |
+
S 40.9408 61.8982 47.5285
|
| 69 |
+
S 40.9188 62.1007 47.4165
|
| 70 |
+
S 40.8660 62.2107 47.3170
|
| 71 |
+
S 40.8513 62.1632 47.1997
|
| 72 |
+
S 40.8273 62.1308 47.1553
|
| 73 |
+
S 40.7756 62.0747 47.1343
|
| 74 |
+
S 40.6382 62.0793 47.1426
|
| 75 |
+
S 40.4505 62.2163 47.1132
|
| 76 |
+
S 40.3704 62.3088 47.0616
|
| 77 |
+
S 40.2949 62.4036 47.0460
|
| 78 |
+
S 40.2679 62.4622 47.0473
|
| 79 |
+
S 40.3054 62.4517 47.0749
|
| 80 |
+
S 40.3581 62.4553 47.1209
|
| 81 |
+
S 40.4408 62.4703 47.1686
|
| 82 |
+
S 40.5554 62.5722 47.2112
|
| 83 |
+
S 40.6885 62.6582 47.2052
|
| 84 |
+
S 40.7495 62.7240 47.2232
|
| 85 |
+
S 40.7698 62.7284 47.2273
|
| 86 |
+
S 40.8237 62.7601 47.3107
|
| 87 |
+
S 40.9540 62.8308 47.4012
|
| 88 |
+
S 41.0569 62.8576 47.5137
|
| 89 |
+
S 40.9944 62.9217 47.6485
|
| 90 |
+
S 40.8719 62.9919 47.7682
|
| 91 |
+
S 40.7305 63.0056 47.8466
|
| 92 |
+
S 40.6503 62.9834 47.8638
|
| 93 |
+
S 40.6031 62.9451 47.9039
|
| 94 |
+
S 40.5370 62.9588 47.9243
|
| 95 |
+
S 40.4961 62.9867 47.9080
|
| 96 |
+
S 40.4245 63.0462 47.8657
|
| 97 |
+
S 40.3345 63.2304 47.8431
|
| 98 |
+
S 40.3240 63.4339 47.7899
|
| 99 |
+
S 40.3224 63.6041 47.7596
|
| 100 |
+
S 40.3497 63.7164 47.7980
|
1t32_ligand_native_448/MCpath44.xyz
ADDED
|
@@ -0,0 +1,149 @@
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|
| 1 |
+
147
|
| 2 |
+
147
|
| 3 |
+
S 40.4004 59.8131 47.1312
|
| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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S 40.4635 59.9850 47.1458
|
| 14 |
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S 40.4744 60.0490 47.1909
|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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S 40.6006 60.2809 47.6435
|
| 24 |
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S 40.6165 60.3232 47.6481
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| 25 |
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| 26 |
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S 40.5570 60.3789 47.5812
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| 27 |
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S 40.5550 60.4392 47.4722
|
| 28 |
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| 29 |
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S 40.5638 60.5438 47.3991
|
| 30 |
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| 31 |
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|
| 32 |
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|
| 33 |
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S 40.5676 60.5295 47.3358
|
| 34 |
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S 40.5412 60.4828 47.3943
|
| 35 |
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S 40.4366 60.4982 47.4501
|
| 36 |
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S 40.3466 60.5239 47.4177
|
| 37 |
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S 40.3525 60.5181 47.4102
|
| 38 |
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S 40.3904 60.4764 47.4192
|
| 39 |
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S 40.3914 60.4040 47.3627
|
| 40 |
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S 40.3623 60.4482 47.3237
|
| 41 |
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S 40.3170 60.4426 47.2855
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| 42 |
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|
| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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S 41.0130 62.2366 47.6440
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| 65 |
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S 41.0034 62.3466 47.4988
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| 66 |
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S 40.9956 62.4433 47.2874
|
| 67 |
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S 40.9721 62.4791 47.0546
|
| 68 |
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S 40.8591 62.4738 46.8686
|
| 69 |
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S 40.7194 62.5403 46.7114
|
| 70 |
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S 40.6840 62.5718 46.5622
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| 71 |
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S 40.7419 62.4671 46.4119
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| 72 |
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S 40.7283 62.3259 46.2787
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| 73 |
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S 40.6490 62.2900 46.1552
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| 74 |
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S 40.6151 62.3315 46.0092
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| 75 |
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S 40.5637 62.3179 45.8728
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| 76 |
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S 40.5383 62.2589 45.7862
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| 77 |
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S 40.5124 62.0913 45.7777
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| 78 |
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S 40.4792 61.9290 45.7477
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| 79 |
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S 40.4468 61.7531 45.6435
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| 80 |
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S 40.5009 61.6101 45.4693
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| 81 |
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S 40.5740 61.3716 45.2774
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| 82 |
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S 40.5931 61.1141 45.1054
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| 83 |
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S 40.5876 60.8145 44.9743
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| 84 |
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S 40.6543 60.5822 44.9316
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| 85 |
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S 40.6528 60.3992 45.0143
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| 86 |
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S 40.6101 60.2913 45.1123
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| 87 |
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S 40.5786 60.1488 45.1463
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| 88 |
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S 40.5639 60.0545 45.1190
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| 89 |
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S 40.5869 60.0708 45.0402
|
| 90 |
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S 40.6153 60.1362 44.9498
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| 91 |
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S 40.6705 60.0826 44.9305
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| 92 |
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S 40.6672 60.0805 45.0127
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| 93 |
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S 40.5815 60.0352 45.0212
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| 94 |
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S 40.4550 59.9651 44.9785
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| 95 |
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S 40.2931 59.9751 44.9038
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| 96 |
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S 40.2357 59.9623 44.7806
|
| 97 |
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S 40.2357 59.9589 44.6298
|
| 98 |
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S 40.2699 60.0074 44.6095
|
| 99 |
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S 40.2711 59.9748 44.6201
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| 100 |
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S 40.2304 59.9419 44.6796
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| 101 |
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S 40.3312 59.8976 44.7650
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| 102 |
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S 40.3838 59.8643 44.7684
|
| 103 |
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S 40.3222 59.8827 44.7331
|
| 104 |
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S 40.3867 59.8674 44.6558
|
| 105 |
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S 40.4200 59.8875 44.6649
|
| 106 |
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S 40.3423 59.8769 44.7459
|
| 107 |
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S 40.2779 59.8536 44.8055
|
| 108 |
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S 40.2742 59.8715 44.8008
|
| 109 |
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S 40.3115 59.8472 44.7784
|
| 110 |
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S 40.4470 59.9032 44.8179
|
| 111 |
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S 40.5787 59.9278 44.8804
|
| 112 |
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S 40.5797 59.9098 44.9406
|
| 113 |
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S 40.6319 59.9590 45.0185
|
| 114 |
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S 40.6967 60.0709 44.9944
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| 115 |
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S 40.7529 60.0989 44.9691
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| 116 |
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S 40.6785 60.2014 44.8945
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| 117 |
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S 40.5595 60.4014 44.8149
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| 118 |
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S 40.4614 60.5303 44.6689
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| 119 |
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S 40.4139 60.6143 44.5300
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| 120 |
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S 40.4398 60.5956 44.3532
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| 121 |
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S 40.4948 60.5694 44.2398
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| 122 |
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S 40.6015 60.6082 44.1916
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| 123 |
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S 40.5634 60.6961 44.2242
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| 124 |
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S 40.4633 60.7609 44.3437
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| 125 |
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S 40.4122 60.7758 44.5221
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| 126 |
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S 40.3542 60.7876 44.7439
|
| 127 |
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S 40.2788 60.9600 44.9265
|
| 128 |
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S 40.1999 61.2278 45.0051
|
| 129 |
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S 40.1692 61.4069 45.0023
|
| 130 |
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S 40.2573 61.4593 44.9613
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| 131 |
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S 40.3470 61.6320 44.9177
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| 132 |
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S 40.3833 61.8418 44.8631
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| 133 |
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S 40.4263 62.0022 44.8301
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| 134 |
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| 135 |
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S 40.6142 62.0967 44.7813
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| 136 |
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S 40.6420 62.0625 44.7176
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| 137 |
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S 40.5265 62.0484 44.6880
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| 138 |
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S 40.4581 62.0141 44.6522
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| 139 |
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S 40.3910 61.9926 44.6741
|
| 140 |
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S 40.4010 62.0386 44.6544
|
| 141 |
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S 40.5372 62.2192 44.6047
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| 142 |
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S 40.6126 62.2227 44.5971
|
| 143 |
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S 40.6200 62.2143 44.5879
|
| 144 |
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| 145 |
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| 146 |
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S 40.6389 62.4828 44.4590
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| 147 |
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S 40.6124 62.5456 44.4823
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| 148 |
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S 40.6054 62.6562 44.6113
|
| 149 |
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S 40.6452 62.8631 44.7639
|
1t32_ligand_native_448/MCpath46.xyz
ADDED
|
@@ -0,0 +1,120 @@
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|
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|
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|
|
|
|
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|
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|
|
|
|
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|
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|
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|
| 1 |
+
118
|
| 2 |
+
118
|
| 3 |
+
S 40.1573 59.6395 47.3553
|
| 4 |
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S 40.1546 59.6909 47.3703
|
| 5 |
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S 40.1510 59.7107 47.4179
|
| 6 |
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S 40.1470 59.6953 47.4341
|
| 7 |
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S 40.1437 59.6998 47.4526
|
| 8 |
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S 40.1179 59.6655 47.4082
|
| 9 |
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S 40.1481 59.5943 47.3895
|
| 10 |
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S 40.2040 59.5698 47.3329
|
| 11 |
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S 40.2448 59.6359 47.2936
|
| 12 |
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S 40.3019 59.7224 47.2089
|
| 13 |
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S 40.3236 59.6958 47.1172
|
| 14 |
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S 40.3083 59.6500 47.0747
|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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S 40.2446 59.6849 47.1393
|
| 19 |
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S 40.2565 59.6604 47.1389
|
| 20 |
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S 40.2606 59.6480 47.2097
|
| 21 |
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S 40.3302 59.7097 47.3070
|
| 22 |
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S 40.4140 59.6928 47.4511
|
| 23 |
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S 40.5049 59.6148 47.6247
|
| 24 |
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S 40.5576 59.5290 47.7757
|
| 25 |
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S 40.5619 59.4882 47.8399
|
| 26 |
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S 40.6057 59.3917 47.8604
|
| 27 |
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S 40.6868 59.2485 47.8409
|
| 28 |
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S 40.6822 59.1627 47.8185
|
| 29 |
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S 40.6347 59.1292 47.8119
|
| 30 |
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S 40.5822 59.0695 47.7633
|
| 31 |
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S 40.4890 59.0559 47.6918
|
| 32 |
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S 40.3405 59.0750 47.6118
|
| 33 |
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S 40.2625 59.1478 47.6376
|
| 34 |
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S 40.2816 59.2184 47.6613
|
| 35 |
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S 40.2886 59.3150 47.5681
|
| 36 |
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S 40.3083 59.3089 47.4468
|
| 37 |
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S 40.2740 59.3201 47.4082
|
| 38 |
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S 40.3203 59.2955 47.4460
|
| 39 |
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S 40.4094 59.2311 47.5387
|
| 40 |
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S 40.4868 59.3188 47.6372
|
| 41 |
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S 40.5216 59.3882 47.7465
|
| 42 |
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S 40.5510 59.4106 47.8073
|
| 43 |
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S 40.5710 59.4502 47.8199
|
| 44 |
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S 40.5496 59.5204 47.7675
|
| 45 |
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S 40.5462 59.5512 47.6833
|
| 46 |
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S 40.5843 59.5393 47.5850
|
| 47 |
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S 40.6208 59.5152 47.4721
|
| 48 |
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S 40.5712 59.4509 47.3777
|
| 49 |
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S 40.5614 59.4847 47.3495
|
| 50 |
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S 40.5708 59.5746 47.3741
|
| 51 |
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S 40.6418 59.6254 47.4887
|
| 52 |
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S 40.7637 59.6152 47.4965
|
| 53 |
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S 40.8528 59.5648 47.4612
|
| 54 |
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S 40.9208 59.5109 47.4398
|
| 55 |
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S 40.9336 59.4594 47.3344
|
| 56 |
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S 40.8873 59.4606 47.2678
|
| 57 |
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S 40.8365 59.4547 47.3021
|
| 58 |
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S 40.7711 59.4650 47.3307
|
| 59 |
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S 40.6900 59.5218 47.3449
|
| 60 |
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S 40.5935 59.5907 47.3004
|
| 61 |
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S 40.5310 59.6614 47.2918
|
| 62 |
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S 40.4900 59.6374 47.3019
|
| 63 |
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S 40.4804 59.6729 47.3759
|
| 64 |
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S 40.4836 59.7765 47.5044
|
| 65 |
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S 40.5185 60.0859 47.6149
|
| 66 |
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S 40.5447 60.4369 47.6276
|
| 67 |
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S 40.5377 60.8128 47.4827
|
| 68 |
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S 40.5430 61.1707 47.3318
|
| 69 |
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S 40.5028 61.4558 47.1851
|
| 70 |
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S 40.4760 61.6978 46.9987
|
| 71 |
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S 40.4761 61.8365 46.8735
|
| 72 |
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S 40.4606 61.8071 46.8198
|
| 73 |
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S 40.4145 61.7693 46.8183
|
| 74 |
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S 40.3738 61.7111 46.8201
|
| 75 |
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S 40.3427 61.6343 46.8419
|
| 76 |
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S 40.3429 61.5637 46.8019
|
| 77 |
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S 40.4852 61.5357 46.7755
|
| 78 |
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S 40.6641 61.5399 46.6569
|
| 79 |
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S 40.7761 61.5160 46.5387
|
| 80 |
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S 40.7746 61.5435 46.4861
|
| 81 |
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S 40.7556 61.5769 46.4818
|
| 82 |
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S 40.7398 61.5406 46.4714
|
| 83 |
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S 40.7176 61.6253 46.4293
|
| 84 |
+
S 40.7066 61.7538 46.4529
|
| 85 |
+
S 40.6744 61.9440 46.4778
|
| 86 |
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S 40.6457 62.0794 46.5146
|
| 87 |
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S 40.6260 62.1011 46.6477
|
| 88 |
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S 40.6777 62.0745 46.8338
|
| 89 |
+
S 40.7149 62.0875 46.9701
|
| 90 |
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S 40.7575 62.1575 47.1474
|
| 91 |
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S 40.7644 62.1755 47.3015
|
| 92 |
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S 40.7368 62.1874 47.5226
|
| 93 |
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S 40.6458 62.1961 47.6592
|
| 94 |
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S 40.5635 62.2703 47.7711
|
| 95 |
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S 40.4537 62.4228 47.8416
|
| 96 |
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S 40.3943 62.4881 47.9049
|
| 97 |
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S 40.3676 62.5668 48.0392
|
| 98 |
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S 40.3667 62.6182 48.1571
|
| 99 |
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S 40.4377 62.6650 48.2807
|
| 100 |
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S 40.4737 62.7316 48.3739
|
| 101 |
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S 40.5626 62.8421 48.3893
|
| 102 |
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S 40.6285 62.9381 48.3303
|
| 103 |
+
S 40.6330 63.0193 48.3080
|
| 104 |
+
S 40.6977 63.0413 48.2884
|
| 105 |
+
S 40.7396 63.0080 48.3125
|
| 106 |
+
S 40.7356 63.0006 48.3879
|
| 107 |
+
S 40.6460 63.0779 48.4557
|
| 108 |
+
S 40.5322 63.2042 48.5286
|
| 109 |
+
S 40.4446 63.2985 48.6030
|
| 110 |
+
S 40.3744 63.2912 48.6780
|
| 111 |
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S 40.3339 63.2786 48.6853
|
| 112 |
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S 40.2958 63.2349 48.6930
|
| 113 |
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S 40.2620 63.2054 48.6612
|
| 114 |
+
S 40.2109 63.2209 48.6098
|
| 115 |
+
S 40.2183 63.2424 48.5746
|
| 116 |
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S 40.2196 63.2710 48.4986
|
| 117 |
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S 40.1822 63.2700 48.4880
|
| 118 |
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S 40.1280 63.2433 48.4568
|
| 119 |
+
S 40.0902 63.2632 48.4916
|
| 120 |
+
S 40.0660 63.3544 48.5578
|
1t32_ligand_native_448/MCpath47.xyz
ADDED
|
@@ -0,0 +1,96 @@
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|
| 1 |
+
94
|
| 2 |
+
94
|
| 3 |
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S 40.1817 59.3763 47.5869
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| 4 |
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| 5 |
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| 6 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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|
| 16 |
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|
| 17 |
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S 40.3031 59.3342 47.6999
|
| 18 |
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S 40.3663 59.3639 47.6821
|
| 19 |
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S 40.4307 59.3828 47.6081
|
| 20 |
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|
| 21 |
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S 40.5168 59.5006 47.3527
|
| 22 |
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S 40.5429 59.5364 47.2754
|
| 23 |
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S 40.5937 59.6062 47.2640
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| 24 |
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S 40.6110 59.5691 47.2169
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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S 40.2875 59.7967 47.3203
|
| 32 |
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S 40.3208 59.8934 47.3890
|
| 33 |
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S 40.2796 59.9705 47.4474
|
| 34 |
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S 40.2331 60.1276 47.5008
|
| 35 |
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|
| 36 |
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S 40.1903 60.3557 47.5583
|
| 37 |
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S 40.2592 60.4986 47.5182
|
| 38 |
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S 40.3546 60.6397 47.4958
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| 39 |
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S 40.4656 60.8031 47.4624
|
| 40 |
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S 40.5323 60.9172 47.4089
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| 41 |
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S 40.4718 61.0193 47.3671
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| 42 |
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S 40.4131 61.0454 47.3510
|
| 43 |
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S 40.3111 61.0107 47.3784
|
| 44 |
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S 40.2066 61.0288 47.4300
|
| 45 |
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S 40.1470 61.1060 47.4911
|
| 46 |
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S 40.1007 61.2081 47.4977
|
| 47 |
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S 40.1224 61.3202 47.4799
|
| 48 |
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|
| 49 |
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S 40.3650 61.5347 47.4392
|
| 50 |
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S 40.5939 61.6044 47.4696
|
| 51 |
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S 40.8256 61.6425 47.5231
|
| 52 |
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|
| 53 |
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|
| 54 |
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S 41.2455 61.5860 47.7515
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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|
| 59 |
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|
| 60 |
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S 41.5803 61.6723 47.8359
|
| 61 |
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S 41.7006 61.7606 47.8380
|
| 62 |
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S 41.7022 61.7925 47.7935
|
| 63 |
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S 41.6480 61.8259 47.7218
|
| 64 |
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S 41.6104 61.8143 47.7112
|
| 65 |
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S 41.6052 61.8304 47.7150
|
| 66 |
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S 41.6271 61.9328 47.7377
|
| 67 |
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S 41.6513 61.9047 47.7262
|
| 68 |
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S 41.6531 61.8632 47.6895
|
| 69 |
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S 41.6104 61.8870 47.6774
|
| 70 |
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S 41.5189 61.9550 47.6038
|
| 71 |
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S 41.4734 62.0144 47.5408
|
| 72 |
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S 41.4352 62.0717 47.5439
|
| 73 |
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S 41.4526 62.0782 47.5133
|
| 74 |
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S 41.5369 62.1623 47.4017
|
| 75 |
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S 41.6129 62.2912 47.1936
|
| 76 |
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S 41.6456 62.4438 47.0599
|
| 77 |
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S 41.7138 62.5772 46.9775
|
| 78 |
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S 41.7428 62.6939 46.9202
|
| 79 |
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S 41.7050 62.7503 46.8309
|
| 80 |
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S 41.6539 62.7476 46.7932
|
| 81 |
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S 41.6191 62.7524 46.8280
|
| 82 |
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S 41.5812 62.7560 46.8168
|
| 83 |
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S 41.4717 62.7204 46.7927
|
| 84 |
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S 41.3845 62.5818 46.7122
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| 85 |
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S 41.2730 62.4929 46.6068
|
| 86 |
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S 41.1978 62.4594 46.4932
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| 87 |
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S 41.1302 62.5113 46.3808
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| 88 |
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| 89 |
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| 90 |
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S 40.7922 62.4319 46.1094
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| 91 |
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S 40.5663 62.3942 46.0120
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| 92 |
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S 40.3369 62.3633 45.9065
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| 93 |
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S 40.3058 62.3353 45.7953
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| 94 |
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S 40.2653 62.3196 45.7371
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| 95 |
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S 40.1467 62.2698 45.6600
|
| 96 |
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|
1t32_ligand_native_448/MCpath48.xyz
ADDED
|
@@ -0,0 +1,70 @@
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| 1 |
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68
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68
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| 13 |
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| 14 |
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| 15 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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|
| 28 |
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S 40.2516 59.7864 47.3353
|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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| 33 |
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| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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S 40.2745 60.8075 47.2512
|
| 39 |
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S 40.3184 60.7653 47.2464
|
| 40 |
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S 40.3139 60.7163 47.3316
|
| 41 |
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S 40.3233 60.6896 47.4406
|
| 42 |
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| 43 |
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| 44 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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|
| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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1t32_ligand_native_448/MCpath49.xyz
ADDED
|
@@ -0,0 +1,76 @@
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| 1 |
+
74
|
| 2 |
+
74
|
| 3 |
+
S 40.3353 59.5373 47.2206
|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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S 40.4726 59.5760 47.2441
|
| 12 |
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S 40.4967 59.6588 47.1943
|
| 13 |
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S 40.5355 59.7402 47.1616
|
| 14 |
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S 40.5421 59.8371 47.1474
|
| 15 |
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S 40.5282 59.9587 47.1977
|
| 16 |
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S 40.5441 60.0523 47.3032
|
| 17 |
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S 40.5485 60.0580 47.3886
|
| 18 |
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S 40.4968 60.1178 47.4345
|
| 19 |
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S 40.4948 60.1043 47.5041
|
| 20 |
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S 40.4604 60.0531 47.6142
|
| 21 |
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S 40.3961 60.0008 47.5998
|
| 22 |
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S 40.3805 59.9501 47.5240
|
| 23 |
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S 40.4274 59.9437 47.4150
|
| 24 |
+
S 40.4845 59.9599 47.3367
|
| 25 |
+
S 40.5144 60.0319 47.3556
|
| 26 |
+
S 40.5549 60.0928 47.3534
|
| 27 |
+
S 40.5891 60.1731 47.3925
|
| 28 |
+
S 40.6173 60.2159 47.3569
|
| 29 |
+
S 40.6392 60.2540 47.3035
|
| 30 |
+
S 40.6887 60.3533 47.2739
|
| 31 |
+
S 40.6630 60.4497 47.2823
|
| 32 |
+
S 40.5921 60.5250 47.2395
|
| 33 |
+
S 40.5496 60.6357 47.2019
|
| 34 |
+
S 40.4256 60.8318 47.2919
|
| 35 |
+
S 40.2884 60.9878 47.3931
|
| 36 |
+
S 40.2120 61.0821 47.4974
|
| 37 |
+
S 40.1467 61.1633 47.6007
|
| 38 |
+
S 40.1400 61.2626 47.6730
|
| 39 |
+
S 40.2131 61.3903 47.7215
|
| 40 |
+
S 40.2711 61.5079 47.8145
|
| 41 |
+
S 40.3240 61.6590 47.8152
|
| 42 |
+
S 40.3171 61.7544 47.8220
|
| 43 |
+
S 40.3188 61.7135 47.9157
|
| 44 |
+
S 40.3304 61.6301 47.9511
|
| 45 |
+
S 40.3184 61.5931 47.9653
|
| 46 |
+
S 40.3036 61.5902 47.8852
|
| 47 |
+
S 40.3179 61.6712 47.8117
|
| 48 |
+
S 40.2822 61.6928 47.7462
|
| 49 |
+
S 40.3082 61.6803 47.7236
|
| 50 |
+
S 40.3956 61.7182 47.7516
|
| 51 |
+
S 40.4084 61.7888 47.8143
|
| 52 |
+
S 40.4097 61.9061 47.8892
|
| 53 |
+
S 40.4317 62.0151 47.9132
|
| 54 |
+
S 40.4702 62.1432 47.8832
|
| 55 |
+
S 40.4826 62.2787 47.8355
|
| 56 |
+
S 40.4671 62.3573 47.7962
|
| 57 |
+
S 40.5094 62.4455 47.8263
|
| 58 |
+
S 40.5484 62.6191 47.8010
|
| 59 |
+
S 40.5496 62.7184 47.7300
|
| 60 |
+
S 40.5362 62.7460 47.6567
|
| 61 |
+
S 40.4807 62.7514 47.6389
|
| 62 |
+
S 40.4492 62.8084 47.6717
|
| 63 |
+
S 40.4939 62.8926 47.7543
|
| 64 |
+
S 40.5867 62.9469 47.8479
|
| 65 |
+
S 40.5818 63.0121 47.8368
|
| 66 |
+
S 40.5501 63.0787 47.7438
|
| 67 |
+
S 40.5605 63.0671 47.5958
|
| 68 |
+
S 40.5196 63.0263 47.4035
|
| 69 |
+
S 40.4772 62.9263 47.2926
|
| 70 |
+
S 40.4008 62.9075 47.2250
|
| 71 |
+
S 40.3889 62.9963 47.1724
|
| 72 |
+
S 40.4736 63.1133 47.1267
|
| 73 |
+
S 40.5047 63.1941 47.1589
|
| 74 |
+
S 40.5220 63.3073 47.1851
|
| 75 |
+
S 40.5653 63.4305 47.2379
|
| 76 |
+
S 40.5946 63.6395 47.2352
|
1t32_ligand_native_448/MCpath5.xyz
ADDED
|
@@ -0,0 +1,43 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
41
|
| 2 |
+
41
|
| 3 |
+
S 40.0999 59.5214 47.0730
|
| 4 |
+
S 40.1317 59.4876 47.0406
|
| 5 |
+
S 40.1648 59.4661 46.9826
|
| 6 |
+
S 40.1729 59.4792 46.8667
|
| 7 |
+
S 40.1809 59.4678 46.7580
|
| 8 |
+
S 40.1476 59.4842 46.6477
|
| 9 |
+
S 40.1051 59.4878 46.5633
|
| 10 |
+
S 40.0933 59.5346 46.5221
|
| 11 |
+
S 40.0873 59.5854 46.4961
|
| 12 |
+
S 40.0460 59.6046 46.4558
|
| 13 |
+
S 39.9934 59.5796 46.4676
|
| 14 |
+
S 39.9692 59.5726 46.5403
|
| 15 |
+
S 39.9452 59.5616 46.5731
|
| 16 |
+
S 39.9574 59.6315 46.5568
|
| 17 |
+
S 39.9748 59.6454 46.5463
|
| 18 |
+
S 39.8976 59.6336 46.5920
|
| 19 |
+
S 39.8905 59.6434 46.6778
|
| 20 |
+
S 39.7795 59.6365 46.7073
|
| 21 |
+
S 39.6355 59.6848 46.7019
|
| 22 |
+
S 39.5286 59.7478 46.7355
|
| 23 |
+
S 39.4483 59.8778 46.7359
|
| 24 |
+
S 39.4877 60.0336 46.7662
|
| 25 |
+
S 39.5150 60.1832 46.7373
|
| 26 |
+
S 39.4809 60.3377 46.7551
|
| 27 |
+
S 39.4307 60.4767 46.7887
|
| 28 |
+
S 39.3505 60.5997 46.8010
|
| 29 |
+
S 39.3030 60.7101 46.8107
|
| 30 |
+
S 39.3284 60.7292 46.8137
|
| 31 |
+
S 39.3727 60.7089 46.8284
|
| 32 |
+
S 39.3868 60.6966 46.8138
|
| 33 |
+
S 39.3489 60.7042 46.7352
|
| 34 |
+
S 39.3185 60.7328 46.6908
|
| 35 |
+
S 39.3189 60.7682 46.6830
|
| 36 |
+
S 39.3322 60.7645 46.7160
|
| 37 |
+
S 39.3373 60.7969 46.7285
|
| 38 |
+
S 39.3549 60.8368 46.7004
|
| 39 |
+
S 39.3727 60.9057 46.7299
|
| 40 |
+
S 39.4518 61.0255 46.7796
|
| 41 |
+
S 39.5374 61.1059 46.8310
|
| 42 |
+
S 39.5978 61.1100 46.9059
|
| 43 |
+
S 39.6207 61.1122 47.0102
|
1t32_ligand_native_448/MCpath50.xyz
ADDED
|
@@ -0,0 +1,6 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
4
|
| 2 |
+
4
|
| 3 |
+
S 40.1613 59.6697 47.3910
|
| 4 |
+
S 40.1603 59.7090 47.3721
|
| 5 |
+
S 40.1065 59.7211 47.3483
|
| 6 |
+
S 40.0735 59.7056 47.2879
|
1t32_ligand_native_448/MCpath6.xyz
ADDED
|
@@ -0,0 +1,73 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
|
|
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|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
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|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
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|
|
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|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
71
|
| 2 |
+
71
|
| 3 |
+
S 40.4803 59.4252 47.0549
|
| 4 |
+
S 40.4485 59.5164 47.1002
|
| 5 |
+
S 40.4589 59.6143 47.1076
|
| 6 |
+
S 40.4215 59.6844 47.1407
|
| 7 |
+
S 40.3759 59.6947 47.1672
|
| 8 |
+
S 40.2853 59.6541 47.2177
|
| 9 |
+
S 40.2841 59.5724 47.2367
|
| 10 |
+
S 40.3652 59.4950 47.1624
|
| 11 |
+
S 40.4288 59.4276 47.1135
|
| 12 |
+
S 40.4485 59.3730 47.1201
|
| 13 |
+
S 40.3963 59.4063 47.1226
|
| 14 |
+
S 40.3797 59.4914 47.1408
|
| 15 |
+
S 40.3285 59.5460 47.1446
|
| 16 |
+
S 40.2497 59.6057 47.1462
|
| 17 |
+
S 40.1946 59.6434 47.1378
|
| 18 |
+
S 40.1775 59.5864 47.1294
|
| 19 |
+
S 40.1947 59.4766 47.1468
|
| 20 |
+
S 40.2125 59.4273 47.1652
|
| 21 |
+
S 40.2668 59.4453 47.1386
|
| 22 |
+
S 40.3132 59.4683 47.1458
|
| 23 |
+
S 40.3719 59.4869 47.2150
|
| 24 |
+
S 40.4358 59.4908 47.3018
|
| 25 |
+
S 40.5086 59.5006 47.3587
|
| 26 |
+
S 40.5443 59.4776 47.4433
|
| 27 |
+
S 40.5405 59.4854 47.4997
|
| 28 |
+
S 40.5392 59.4855 47.4659
|
| 29 |
+
S 40.5878 59.4540 47.4418
|
| 30 |
+
S 40.6217 59.3977 47.5087
|
| 31 |
+
S 40.6077 59.3499 47.5758
|
| 32 |
+
S 40.6274 59.3526 47.5822
|
| 33 |
+
S 40.6274 59.3848 47.5731
|
| 34 |
+
S 40.6536 59.4299 47.5539
|
| 35 |
+
S 40.7219 59.4762 47.5082
|
| 36 |
+
S 40.8061 59.5558 47.4418
|
| 37 |
+
S 40.7724 59.5995 47.3869
|
| 38 |
+
S 40.7133 59.6790 47.3741
|
| 39 |
+
S 40.5713 59.8050 47.4308
|
| 40 |
+
S 40.5318 60.0147 47.4692
|
| 41 |
+
S 40.4772 60.2340 47.5380
|
| 42 |
+
S 40.4440 60.4671 47.5774
|
| 43 |
+
S 40.4468 60.6675 47.5449
|
| 44 |
+
S 40.4048 60.8286 47.5739
|
| 45 |
+
S 40.3996 60.9460 47.5466
|
| 46 |
+
S 40.3973 61.0810 47.5029
|
| 47 |
+
S 40.3788 61.1922 47.5458
|
| 48 |
+
S 40.3484 61.3079 47.6171
|
| 49 |
+
S 40.3887 61.3590 47.7352
|
| 50 |
+
S 40.4972 61.4074 47.8546
|
| 51 |
+
S 40.5814 61.5087 47.9021
|
| 52 |
+
S 40.6229 61.5967 47.8677
|
| 53 |
+
S 40.6622 61.6429 47.7833
|
| 54 |
+
S 40.7271 61.6999 47.7242
|
| 55 |
+
S 40.8063 61.7663 47.6958
|
| 56 |
+
S 40.8921 61.8457 47.6875
|
| 57 |
+
S 40.9104 61.8754 47.6783
|
| 58 |
+
S 40.9591 61.8751 47.6294
|
| 59 |
+
S 40.9522 61.8506 47.6465
|
| 60 |
+
S 40.9323 61.8578 47.6970
|
| 61 |
+
S 40.8920 61.8820 47.6964
|
| 62 |
+
S 40.8215 61.9323 47.6633
|
| 63 |
+
S 40.7572 61.9906 47.5961
|
| 64 |
+
S 40.7356 62.1113 47.5607
|
| 65 |
+
S 40.7269 62.2535 47.5056
|
| 66 |
+
S 40.7249 62.3166 47.4035
|
| 67 |
+
S 40.6978 62.3302 47.2776
|
| 68 |
+
S 40.6529 62.4042 47.1396
|
| 69 |
+
S 40.5638 62.4865 47.0329
|
| 70 |
+
S 40.4430 62.5177 46.9581
|
| 71 |
+
S 40.2993 62.5601 46.8042
|
| 72 |
+
S 40.1616 62.5733 46.7203
|
| 73 |
+
S 40.0412 62.6492 46.6612
|
1t32_ligand_native_448/MCpath7.xyz
ADDED
|
@@ -0,0 +1,38 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
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|
|
|
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|
|
|
|
|
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|
|
|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
| 1 |
+
36
|
| 2 |
+
36
|
| 3 |
+
S 40.5031 59.5732 47.2608
|
| 4 |
+
S 40.4566 59.5800 47.2904
|
| 5 |
+
S 40.4302 59.5849 47.3121
|
| 6 |
+
S 40.4040 59.5436 47.3851
|
| 7 |
+
S 40.3943 59.5364 47.4337
|
| 8 |
+
S 40.4555 59.5519 47.4295
|
| 9 |
+
S 40.5574 59.5652 47.3676
|
| 10 |
+
S 40.6359 59.5449 47.3283
|
| 11 |
+
S 40.6803 59.5388 47.3533
|
| 12 |
+
S 40.7253 59.4860 47.3487
|
| 13 |
+
S 40.7516 59.4284 47.3647
|
| 14 |
+
S 40.7830 59.4154 47.3816
|
| 15 |
+
S 40.8307 59.4378 47.3528
|
| 16 |
+
S 40.9019 59.4493 47.3522
|
| 17 |
+
S 40.8509 59.4599 47.3783
|
| 18 |
+
S 40.7780 59.4730 47.4070
|
| 19 |
+
S 40.6924 59.4721 47.4987
|
| 20 |
+
S 40.5639 59.4013 47.6317
|
| 21 |
+
S 40.4731 59.3004 47.6940
|
| 22 |
+
S 40.4712 59.2785 47.7129
|
| 23 |
+
S 40.4718 59.2570 47.6884
|
| 24 |
+
S 40.4486 59.2566 47.6472
|
| 25 |
+
S 40.4686 59.2607 47.5614
|
| 26 |
+
S 40.5369 59.2521 47.6182
|
| 27 |
+
S 40.4720 59.3121 47.7504
|
| 28 |
+
S 40.3802 59.4166 47.9087
|
| 29 |
+
S 40.3521 59.4636 48.0277
|
| 30 |
+
S 40.3408 59.5117 48.1170
|
| 31 |
+
S 40.3395 59.5250 48.2800
|
| 32 |
+
S 40.3288 59.4514 48.4653
|
| 33 |
+
S 40.3520 59.4837 48.5972
|
| 34 |
+
S 40.3533 59.5122 48.7327
|
| 35 |
+
S 40.2999 59.5833 48.9256
|
| 36 |
+
S 40.1855 59.6577 49.0657
|
| 37 |
+
S 40.0993 59.6706 49.0489
|
| 38 |
+
S 40.0661 59.7103 48.9889
|
1t32_ligand_native_448/MCpath8.xyz
ADDED
|
@@ -0,0 +1,13 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
11
|
| 2 |
+
11
|
| 3 |
+
S 40.1226 59.6900 47.1307
|
| 4 |
+
S 40.0940 59.6933 47.1866
|
| 5 |
+
S 40.1385 59.7488 47.2344
|
| 6 |
+
S 40.1853 59.7960 47.2683
|
| 7 |
+
S 40.2330 59.8602 47.2844
|
| 8 |
+
S 40.2991 59.8862 47.3421
|
| 9 |
+
S 40.2950 59.8635 47.4222
|
| 10 |
+
S 40.2964 59.8426 47.3856
|
| 11 |
+
S 40.2709 59.9312 47.3643
|
| 12 |
+
S 40.1558 60.0464 47.3819
|
| 13 |
+
S 40.0557 60.0932 47.4010
|
1t32_ligand_native_448/MCpath9.xyz
ADDED
|
@@ -0,0 +1,6 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
4
|
| 2 |
+
4
|
| 3 |
+
S 40.1017 59.4175 47.1690
|
| 4 |
+
S 40.0981 59.4779 47.2245
|
| 5 |
+
S 40.0880 59.5288 47.2627
|
| 6 |
+
S 40.0267 59.6345 47.2692
|
1t32_ligand_native_448/Pro_lig1.h5md
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:2712225af2f468da2d842c8c8c5d29c69b5e8cb1f7265a566b87b182c5c8fe4c
|
| 3 |
+
size 206304
|
1t32_ligand_native_448/Pro_lig11.h5md
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:02261f2aaa66676be1594f8f87d439871b9aba36df2019da9c4b60cb00766a1e
|
| 3 |
+
size 206304
|
1t32_ligand_native_448/Pro_lig12.h5md
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
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