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- .gitattributes +50 -0
- 1tq4_ligand_native_319/MCpath1.xyz +108 -0
- 1tq4_ligand_native_319/MCpath10.xyz +104 -0
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- 1tq4_ligand_native_319/MCpath33.xyz +91 -0
- 1tq4_ligand_native_319/MCpath34.xyz +69 -0
- 1tq4_ligand_native_319/MCpath35.xyz +60 -0
- 1tq4_ligand_native_319/MCpath36.xyz +51 -0
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- 1tq4_ligand_native_319/MCpath4.xyz +53 -0
- 1tq4_ligand_native_319/MCpath40.xyz +365 -0
- 1tq4_ligand_native_319/MCpath41.xyz +82 -0
- 1tq4_ligand_native_319/MCpath42.xyz +55 -0
- 1tq4_ligand_native_319/MCpath43.xyz +71 -0
- 1tq4_ligand_native_319/MCpath44.xyz +51 -0
- 1tq4_ligand_native_319/MCpath45.xyz +126 -0
- 1tq4_ligand_native_319/MCpath46.xyz +174 -0
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- 1tq4_ligand_native_319/MCpath48.xyz +56 -0
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- 1tq4_ligand_native_319/MCpath50.xyz +75 -0
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- 1tq4_ligand_native_319/MCpath7.xyz +48 -0
- 1tq4_ligand_native_319/MCpath8.xyz +56 -0
.gitattributes
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5v37_ligand_native_746/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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5v37_ligand_native_746/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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1tq4_ligand_native_319/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
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1tq4_ligand_native_319/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
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1tq4_ligand_native_319/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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1tq4_ligand_native_319/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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1tq4_ligand_native_319/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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1tq4_ligand_native_319/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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1tq4_ligand_native_319/MCpath1.xyz
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1tq4_ligand_native_319/MCpath10.xyz
ADDED
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@@ -0,0 +1,104 @@
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| 1 |
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102
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1tq4_ligand_native_319/MCpath11.xyz
ADDED
|
@@ -0,0 +1,201 @@
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| 104 |
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|
| 105 |
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|
| 106 |
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|
| 107 |
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|
| 108 |
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|
| 109 |
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|
| 110 |
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S 48.9461 51.8764 76.4966
|
| 111 |
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|
| 112 |
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|
| 113 |
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|
| 114 |
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|
| 115 |
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|
| 116 |
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|
| 117 |
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|
| 118 |
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|
| 119 |
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|
| 120 |
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|
| 121 |
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|
| 122 |
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|
| 123 |
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|
| 124 |
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S 48.6513 52.7911 76.1391
|
| 125 |
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S 48.6093 52.8617 76.1161
|
| 126 |
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S 48.6636 52.7788 76.2206
|
| 127 |
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|
| 128 |
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|
| 129 |
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|
| 130 |
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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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|
| 136 |
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|
| 137 |
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|
| 138 |
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|
| 139 |
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S 48.3101 53.6718 76.7556
|
| 140 |
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S 48.1357 53.6558 76.8733
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| 141 |
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|
| 142 |
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S 47.8855 53.6129 77.0619
|
| 143 |
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S 47.6812 53.5213 77.2369
|
| 144 |
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S 47.4865 53.3754 77.3732
|
| 145 |
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S 47.3436 53.1884 77.4455
|
| 146 |
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S 47.1509 53.0075 77.5196
|
| 147 |
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|
| 148 |
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|
| 149 |
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|
| 150 |
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|
| 151 |
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S 46.7942 52.2090 76.8539
|
| 152 |
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|
| 153 |
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S 46.5483 52.2228 76.6457
|
| 154 |
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|
| 155 |
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|
| 156 |
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|
| 157 |
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|
| 158 |
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| 159 |
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|
| 160 |
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|
| 161 |
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|
| 162 |
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|
| 163 |
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|
| 164 |
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|
| 165 |
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S 46.6482 52.4071 76.6738
|
| 166 |
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S 46.6556 52.4704 76.7003
|
| 167 |
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S 46.6297 52.5025 76.6847
|
| 168 |
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S 46.5451 52.6055 76.6675
|
| 169 |
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S 46.4177 52.6282 76.6678
|
| 170 |
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S 46.4178 52.6164 76.5812
|
| 171 |
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S 46.4888 52.5697 76.5617
|
| 172 |
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S 46.5269 52.5485 76.5974
|
| 173 |
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S 46.5643 52.5727 76.5474
|
| 174 |
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S 46.5262 52.5605 76.5938
|
| 175 |
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S 46.4450 52.5133 76.6068
|
| 176 |
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S 46.3843 52.4599 76.6638
|
| 177 |
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S 46.3635 52.5790 76.8086
|
| 178 |
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S 46.4308 52.5538 76.9663
|
| 179 |
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|
| 180 |
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|
| 181 |
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S 46.6289 52.3662 77.7062
|
| 182 |
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S 46.7256 52.3731 77.9916
|
| 183 |
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S 46.9292 52.3583 78.0840
|
| 184 |
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S 47.1017 52.4482 78.1615
|
| 185 |
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S 47.1591 52.5259 78.2734
|
| 186 |
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S 47.2568 52.5606 78.3408
|
| 187 |
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S 47.4658 52.6964 78.3907
|
| 188 |
+
S 47.5307 52.7279 78.4451
|
| 189 |
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S 47.5835 52.7233 78.5016
|
| 190 |
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S 47.6932 52.7775 78.5202
|
| 191 |
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S 47.8643 52.8840 78.4179
|
| 192 |
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S 47.9385 52.9886 78.3086
|
| 193 |
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|
| 194 |
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S 47.7870 53.0544 78.2577
|
| 195 |
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S 47.6549 53.2603 78.2643
|
| 196 |
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S 47.6370 53.3417 78.2477
|
| 197 |
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|
| 198 |
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|
| 199 |
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|
| 200 |
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S 47.9988 53.5059 78.5623
|
| 201 |
+
S 48.1886 53.5494 78.6916
|
1tq4_ligand_native_319/MCpath12.xyz
ADDED
|
@@ -0,0 +1,62 @@
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| 1 |
+
60
|
| 2 |
+
60
|
| 3 |
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| 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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S 49.0039 50.3748 77.1157
|
| 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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|
| 18 |
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|
| 19 |
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S 48.6599 50.4955 77.1529
|
| 20 |
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S 48.6746 50.5095 77.1199
|
| 21 |
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S 48.6750 50.6087 77.0730
|
| 22 |
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|
| 23 |
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S 48.7590 50.4615 77.0467
|
| 24 |
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S 48.8439 50.3442 77.0597
|
| 25 |
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S 48.7615 50.3345 77.1060
|
| 26 |
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S 48.6924 50.2836 77.1593
|
| 27 |
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S 48.7848 50.3250 77.1063
|
| 28 |
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S 48.8412 50.3731 77.1369
|
| 29 |
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S 48.8396 50.3749 77.0726
|
| 30 |
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S 48.7319 50.4465 77.0929
|
| 31 |
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S 48.5965 50.5179 77.1738
|
| 32 |
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S 48.5561 50.5103 77.0819
|
| 33 |
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S 48.5798 50.3418 77.1603
|
| 34 |
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S 48.6376 50.1083 77.2814
|
| 35 |
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S 48.6243 50.0737 77.3551
|
| 36 |
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S 48.5826 50.1170 77.4950
|
| 37 |
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S 48.6185 50.2465 77.5738
|
| 38 |
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S 48.7381 50.3677 77.6653
|
| 39 |
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S 48.7632 50.3850 77.7235
|
| 40 |
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S 48.8112 50.3919 77.8718
|
| 41 |
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S 48.8930 50.4117 78.0537
|
| 42 |
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S 48.8840 50.4026 78.1913
|
| 43 |
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S 48.9407 50.3997 78.2580
|
| 44 |
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S 48.8510 50.4574 78.3698
|
| 45 |
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S 48.8039 50.4380 78.4765
|
| 46 |
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S 48.8303 50.3668 78.4703
|
| 47 |
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S 48.7700 50.2025 78.4284
|
| 48 |
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S 48.8394 50.1923 78.4169
|
| 49 |
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S 48.9580 50.2057 78.5330
|
| 50 |
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S 49.0418 50.2534 78.6654
|
| 51 |
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S 49.0146 50.2311 78.8061
|
| 52 |
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S 48.9568 50.2301 78.6945
|
| 53 |
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S 48.8269 50.3295 78.6156
|
| 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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S 48.5920 50.6560 78.7140
|
| 62 |
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S 48.7335 50.5884 78.8488
|
1tq4_ligand_native_319/MCpath13.xyz
ADDED
|
@@ -0,0 +1,84 @@
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| 1 |
+
82
|
| 2 |
+
82
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| 3 |
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|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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S 48.7147 50.1743 76.7054
|
| 8 |
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S 48.6034 50.2935 76.7377
|
| 9 |
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S 48.6282 50.3885 76.7865
|
| 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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|
| 18 |
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S 48.7943 50.0145 76.9880
|
| 19 |
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S 48.7521 50.0732 76.9459
|
| 20 |
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S 48.7055 50.2094 76.9598
|
| 21 |
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|
| 22 |
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S 48.7132 50.3045 77.1518
|
| 23 |
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S 48.6978 50.3928 77.1590
|
| 24 |
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S 48.6276 50.5066 77.1464
|
| 25 |
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S 48.5285 50.5766 77.1596
|
| 26 |
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|
| 27 |
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S 48.6273 50.4355 77.3351
|
| 28 |
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S 48.6119 50.3570 77.3975
|
| 29 |
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S 48.6175 50.3613 77.4000
|
| 30 |
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S 48.6142 50.3650 77.3475
|
| 31 |
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S 48.5498 50.2827 77.3781
|
| 32 |
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S 48.4980 50.3191 77.4848
|
| 33 |
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S 48.4387 50.2814 77.5296
|
| 34 |
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S 48.4277 50.2253 77.3652
|
| 35 |
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S 48.3343 50.3187 77.1782
|
| 36 |
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S 48.1788 50.3870 77.0522
|
| 37 |
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S 48.0895 50.3818 77.0278
|
| 38 |
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S 48.1094 50.4041 76.9426
|
| 39 |
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S 48.0870 50.4465 76.8889
|
| 40 |
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S 48.0310 50.4941 76.9383
|
| 41 |
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S 47.8861 50.5003 77.0564
|
| 42 |
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S 47.7302 50.4741 77.1494
|
| 43 |
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S 47.6435 50.4741 77.1671
|
| 44 |
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S 47.5552 50.4734 77.1647
|
| 45 |
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S 47.4747 50.4330 77.0588
|
| 46 |
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S 47.4173 50.4051 77.0467
|
| 47 |
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S 47.3803 50.4962 77.1052
|
| 48 |
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S 47.3484 50.4165 77.1808
|
| 49 |
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S 47.3766 50.3037 77.2441
|
| 50 |
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S 47.4496 50.3436 77.2844
|
| 51 |
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S 47.4419 50.3158 77.3099
|
| 52 |
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S 47.3230 50.3340 77.3449
|
| 53 |
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S 47.2593 50.4297 77.3019
|
| 54 |
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S 47.2734 50.5938 77.2298
|
| 55 |
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S 47.2570 50.7311 77.3155
|
| 56 |
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S 47.2748 50.7839 77.2534
|
| 57 |
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S 47.2912 50.7027 77.2713
|
| 58 |
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S 47.3287 50.6316 77.3008
|
| 59 |
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S 47.3056 50.5393 77.3118
|
| 60 |
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S 47.3092 50.5375 77.3693
|
| 61 |
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S 47.2664 50.5736 77.3858
|
| 62 |
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S 47.1436 50.6176 77.2953
|
| 63 |
+
S 47.1276 50.6907 77.2983
|
| 64 |
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S 47.1916 50.7279 77.3428
|
| 65 |
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S 47.3280 50.7139 77.3396
|
| 66 |
+
S 47.3806 50.6981 77.3681
|
| 67 |
+
S 47.3257 50.5860 77.4488
|
| 68 |
+
S 47.4292 50.5559 77.5261
|
| 69 |
+
S 47.4237 50.5434 77.6064
|
| 70 |
+
S 47.4555 50.6288 77.4991
|
| 71 |
+
S 47.4108 50.7093 77.4532
|
| 72 |
+
S 47.3349 50.7958 77.3527
|
| 73 |
+
S 47.1956 50.7775 77.3093
|
| 74 |
+
S 47.2073 50.7379 77.3327
|
| 75 |
+
S 47.2738 50.6327 77.3368
|
| 76 |
+
S 47.2763 50.5625 77.4750
|
| 77 |
+
S 47.2293 50.4607 77.6519
|
| 78 |
+
S 47.2242 50.4288 77.7470
|
| 79 |
+
S 47.2599 50.4671 77.8240
|
| 80 |
+
S 47.4228 50.4272 78.0176
|
| 81 |
+
S 47.6339 50.3397 78.2599
|
| 82 |
+
S 47.8866 50.2986 78.5045
|
| 83 |
+
S 48.1380 50.2538 78.7346
|
| 84 |
+
S 48.4203 50.3378 78.8294
|
1tq4_ligand_native_319/MCpath14.xyz
ADDED
|
@@ -0,0 +1,218 @@
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| 1 |
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216
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| 2 |
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216
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| 3 |
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| 4 |
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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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| 27 |
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| 28 |
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| 29 |
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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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| 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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| 53 |
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| 55 |
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| 56 |
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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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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 103 |
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| 106 |
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| 108 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 123 |
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| 125 |
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| 126 |
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| 127 |
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| 128 |
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| 129 |
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| 132 |
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| 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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| 169 |
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| 170 |
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| 171 |
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| 179 |
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| 180 |
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| 182 |
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| 196 |
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| 197 |
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| 198 |
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| 199 |
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|
| 200 |
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|
| 201 |
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|
| 202 |
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| 203 |
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| 205 |
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| 206 |
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| 207 |
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|
| 208 |
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|
| 209 |
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|
| 210 |
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S 50.2102 49.2602 79.5469
|
| 211 |
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S 50.1921 49.2826 79.6973
|
| 212 |
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S 50.1300 49.2994 79.9016
|
| 213 |
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|
| 214 |
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|
| 215 |
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|
| 216 |
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|
| 217 |
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|
| 218 |
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|
1tq4_ligand_native_319/MCpath15.xyz
ADDED
|
@@ -0,0 +1,58 @@
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|
| 1 |
+
56
|
| 2 |
+
56
|
| 3 |
+
S 48.9538 50.3841 76.8626
|
| 4 |
+
S 48.9818 50.3788 76.8451
|
| 5 |
+
S 49.0248 50.3081 76.8635
|
| 6 |
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S 49.0417 50.2824 76.7551
|
| 7 |
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S 49.0342 50.3064 76.7460
|
| 8 |
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S 48.9954 50.2872 76.7520
|
| 9 |
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S 48.9547 50.1888 76.8581
|
| 10 |
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S 48.9034 50.2195 76.8912
|
| 11 |
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S 48.8257 50.1923 76.9309
|
| 12 |
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S 48.8289 50.1926 76.9084
|
| 13 |
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S 48.8625 50.3049 76.8517
|
| 14 |
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S 48.9267 50.2584 76.8744
|
| 15 |
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S 48.9818 50.2889 76.8857
|
| 16 |
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S 49.0264 50.3320 76.8991
|
| 17 |
+
S 49.0314 50.3187 76.9695
|
| 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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S 48.7437 50.3514 77.0679
|
| 28 |
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S 48.7755 50.4188 77.0502
|
| 29 |
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S 48.7556 50.3846 77.1962
|
| 30 |
+
S 48.6976 50.2819 77.2971
|
| 31 |
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S 48.6546 50.1965 77.3904
|
| 32 |
+
S 48.6463 50.1761 77.4144
|
| 33 |
+
S 48.5214 50.1115 77.5208
|
| 34 |
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S 48.4819 50.1774 77.4745
|
| 35 |
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S 48.5080 50.2739 77.4603
|
| 36 |
+
S 48.4180 50.3783 77.4028
|
| 37 |
+
S 48.3682 50.4283 77.4635
|
| 38 |
+
S 48.4585 50.5516 77.5719
|
| 39 |
+
S 48.5610 50.5917 77.5397
|
| 40 |
+
S 48.6154 50.5525 77.4274
|
| 41 |
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S 48.7757 50.4927 77.3925
|
| 42 |
+
S 48.8219 50.4402 77.4621
|
| 43 |
+
S 48.7774 50.4207 77.5389
|
| 44 |
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S 48.7596 50.3124 77.5551
|
| 45 |
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S 48.7032 50.3055 77.6256
|
| 46 |
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S 48.6161 50.2785 77.5771
|
| 47 |
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S 48.5673 50.3483 77.5975
|
| 48 |
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S 48.4612 50.3671 77.6227
|
| 49 |
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S 48.4973 50.3427 77.6680
|
| 50 |
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S 48.5064 50.4105 77.7399
|
| 51 |
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S 48.4554 50.4401 77.8825
|
| 52 |
+
S 48.5246 50.4434 78.1236
|
| 53 |
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S 48.6380 50.4624 78.2468
|
| 54 |
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S 48.7307 50.4671 78.3826
|
| 55 |
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S 48.7567 50.4741 78.5193
|
| 56 |
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S 48.8070 50.3943 78.6233
|
| 57 |
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S 48.8381 50.2944 78.7650
|
| 58 |
+
S 48.8642 50.3048 78.8378
|
1tq4_ligand_native_319/MCpath16.xyz
ADDED
|
@@ -0,0 +1,64 @@
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|
| 1 |
+
62
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| 2 |
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62
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| 3 |
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| 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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| 14 |
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| 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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S 49.0083 50.2432 76.7972
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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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S 48.7812 50.3393 77.5593
|
| 28 |
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S 48.7056 50.3174 77.5841
|
| 29 |
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S 48.6614 50.3873 77.4615
|
| 30 |
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S 48.7046 50.4268 77.3340
|
| 31 |
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S 48.7511 50.4738 77.2667
|
| 32 |
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S 48.7521 50.4832 77.2340
|
| 33 |
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S 48.7704 50.3884 77.1873
|
| 34 |
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S 48.7916 50.3438 77.2170
|
| 35 |
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S 48.7620 50.3220 77.2645
|
| 36 |
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S 48.7025 50.2542 77.3294
|
| 37 |
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S 48.6957 50.2591 77.3841
|
| 38 |
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S 48.7059 50.2416 77.3658
|
| 39 |
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S 48.7724 50.2130 77.3282
|
| 40 |
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S 48.6812 50.2310 77.3614
|
| 41 |
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S 48.6091 50.3411 77.3785
|
| 42 |
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S 48.5608 50.4380 77.4477
|
| 43 |
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S 48.5732 50.4992 77.4203
|
| 44 |
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S 48.6460 50.4073 77.4229
|
| 45 |
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S 48.6260 50.3352 77.4600
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| 46 |
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S 48.4773 50.2769 77.4638
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| 47 |
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S 48.3947 50.2462 77.4545
|
| 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 48.9475 50.5192 78.8296
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1tq4_ligand_native_319/MCpath17.xyz
ADDED
|
@@ -0,0 +1,389 @@
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| 1 |
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387
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| 2 |
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387
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| 3 |
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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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| 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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S 48.7398 50.2968 76.4360
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| 25 |
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S 48.7068 50.4004 76.4771
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| 26 |
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S 48.6438 50.4147 76.5501
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| 27 |
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S 48.6186 50.4363 76.6426
|
| 28 |
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S 48.6297 50.4051 76.6631
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| 29 |
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S 48.7325 50.4047 76.6457
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| 30 |
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S 48.8801 50.3422 76.7472
|
| 31 |
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S 48.9507 50.3276 76.7809
|
| 32 |
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S 48.8419 50.3236 76.7070
|
| 33 |
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S 48.7266 50.4056 76.5889
|
| 34 |
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S 48.6875 50.5386 76.4415
|
| 35 |
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S 48.4987 50.5728 76.3643
|
| 36 |
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S 48.4694 50.6187 76.3889
|
| 37 |
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S 48.6187 50.5855 76.4771
|
| 38 |
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S 48.7051 50.5460 76.5312
|
| 39 |
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S 48.6915 50.5835 76.6247
|
| 40 |
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S 48.6253 50.6316 76.6553
|
| 41 |
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S 48.5996 50.6364 76.7010
|
| 42 |
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S 48.6146 50.5928 76.6751
|
| 43 |
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S 48.4935 50.4609 76.5702
|
| 44 |
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S 48.4823 50.3566 76.5323
|
| 45 |
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S 48.4764 50.2647 76.5929
|
| 46 |
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S 48.4101 50.2398 76.5668
|
| 47 |
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S 48.2980 50.3277 76.6146
|
| 48 |
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S 48.2879 50.4272 76.5559
|
| 49 |
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S 48.2796 50.4283 76.5157
|
| 50 |
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S 48.3188 50.5388 76.4621
|
| 51 |
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S 48.3001 50.7304 76.4210
|
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| 367 |
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S 49.7510 49.3131 80.1108
|
| 368 |
+
S 49.7479 49.3147 80.2065
|
| 369 |
+
S 49.7193 49.2618 80.2862
|
| 370 |
+
S 49.7047 49.2194 80.3168
|
| 371 |
+
S 49.6613 49.2456 80.3342
|
| 372 |
+
S 49.6100 49.2343 80.2541
|
| 373 |
+
S 49.5825 49.2241 80.1414
|
| 374 |
+
S 49.5316 49.2360 80.0508
|
| 375 |
+
S 49.4590 49.2812 79.9555
|
| 376 |
+
S 49.3746 49.3311 79.9563
|
| 377 |
+
S 49.2451 49.3442 80.0149
|
| 378 |
+
S 49.1108 49.3283 80.0972
|
| 379 |
+
S 49.0168 49.3253 80.1271
|
| 380 |
+
S 48.9710 49.3792 80.0611
|
| 381 |
+
S 48.9332 49.4097 79.9886
|
| 382 |
+
S 48.9615 49.3191 79.9447
|
| 383 |
+
S 48.9436 49.3011 79.9765
|
| 384 |
+
S 48.8510 49.3657 79.8719
|
| 385 |
+
S 48.7533 49.4458 79.7785
|
| 386 |
+
S 48.6485 49.5592 79.6802
|
| 387 |
+
S 48.5230 49.6536 79.5792
|
| 388 |
+
S 48.4438 49.7203 79.4226
|
| 389 |
+
S 48.3621 49.8557 79.2344
|
1tq4_ligand_native_319/MCpath18.xyz
ADDED
|
@@ -0,0 +1,49 @@
|
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|
| 1 |
+
47
|
| 2 |
+
47
|
| 3 |
+
S 48.9939 50.0710 76.8675
|
| 4 |
+
S 48.8812 50.2048 76.8433
|
| 5 |
+
S 48.9721 50.2655 76.8411
|
| 6 |
+
S 48.9862 50.2986 76.8981
|
| 7 |
+
S 48.9880 50.3587 76.9803
|
| 8 |
+
S 48.9295 50.3893 76.9763
|
| 9 |
+
S 48.8689 50.2852 76.9347
|
| 10 |
+
S 48.8717 50.2010 76.9819
|
| 11 |
+
S 48.8817 50.0887 76.9520
|
| 12 |
+
S 48.8223 50.0527 76.9748
|
| 13 |
+
S 48.8128 50.0006 77.0101
|
| 14 |
+
S 48.7178 49.9379 77.0361
|
| 15 |
+
S 48.6984 50.0682 76.9141
|
| 16 |
+
S 48.6388 50.2377 76.8689
|
| 17 |
+
S 48.5818 50.2735 76.9093
|
| 18 |
+
S 48.6139 50.2930 76.9551
|
| 19 |
+
S 48.6486 50.3396 77.0991
|
| 20 |
+
S 48.7756 50.4130 77.2090
|
| 21 |
+
S 48.8316 50.3713 77.2520
|
| 22 |
+
S 48.8247 50.4171 77.2691
|
| 23 |
+
S 48.8041 50.5464 77.2803
|
| 24 |
+
S 48.6981 50.5763 77.3146
|
| 25 |
+
S 48.6165 50.5958 77.2440
|
| 26 |
+
S 48.4927 50.5348 77.1645
|
| 27 |
+
S 48.3825 50.4462 77.1051
|
| 28 |
+
S 48.4090 50.3659 77.0938
|
| 29 |
+
S 48.4700 50.2227 77.1737
|
| 30 |
+
S 48.5366 50.2222 77.2357
|
| 31 |
+
S 48.5624 50.2746 77.3554
|
| 32 |
+
S 48.5350 50.3227 77.4509
|
| 33 |
+
S 48.4802 50.4495 77.4997
|
| 34 |
+
S 48.4214 50.4878 77.4900
|
| 35 |
+
S 48.5368 50.4910 77.3566
|
| 36 |
+
S 48.6620 50.6172 77.3395
|
| 37 |
+
S 48.7854 50.6061 77.4080
|
| 38 |
+
S 48.7773 50.5205 77.4018
|
| 39 |
+
S 48.7599 50.5215 77.5178
|
| 40 |
+
S 48.7569 50.5669 77.6085
|
| 41 |
+
S 48.7356 50.5701 77.6716
|
| 42 |
+
S 48.6311 50.4901 77.6969
|
| 43 |
+
S 48.5284 50.2736 77.7961
|
| 44 |
+
S 48.4188 50.2272 77.9803
|
| 45 |
+
S 48.4604 50.1984 78.1873
|
| 46 |
+
S 48.4475 50.2658 78.3627
|
| 47 |
+
S 48.3837 50.3683 78.5160
|
| 48 |
+
S 48.3834 50.3777 78.6056
|
| 49 |
+
S 48.4800 50.2618 78.7901
|
1tq4_ligand_native_319/MCpath19.xyz
ADDED
|
@@ -0,0 +1,127 @@
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|
| 1 |
+
125
|
| 2 |
+
125
|
| 3 |
+
S 49.0000 50.4586 76.8083
|
| 4 |
+
S 48.9906 50.4067 76.7637
|
| 5 |
+
S 48.9359 50.4118 76.7370
|
| 6 |
+
S 48.9319 50.3933 76.7485
|
| 7 |
+
S 48.8582 50.4540 76.7556
|
| 8 |
+
S 48.6928 50.5143 76.6951
|
| 9 |
+
S 48.6712 50.4671 76.5723
|
| 10 |
+
S 48.6580 50.2751 76.4880
|
| 11 |
+
S 48.6535 50.2061 76.4599
|
| 12 |
+
S 48.7236 50.2396 76.4408
|
| 13 |
+
S 48.7704 50.2139 76.4014
|
| 14 |
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S 48.7764 50.2550 76.4487
|
| 15 |
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S 48.8328 50.2480 76.4595
|
| 16 |
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S 48.8984 50.2632 76.4872
|
| 17 |
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S 48.8934 50.2758 76.5109
|
| 18 |
+
S 48.8071 50.2614 76.5362
|
| 19 |
+
S 48.7081 50.2345 76.6403
|
| 20 |
+
S 48.7675 50.3197 76.7005
|
| 21 |
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S 48.7999 50.3555 76.6723
|
| 22 |
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S 48.8328 50.3652 76.5968
|
| 23 |
+
S 48.8566 50.3415 76.5778
|
| 24 |
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S 48.8408 50.3466 76.5797
|
| 25 |
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S 48.8073 50.3391 76.6738
|
| 26 |
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S 48.7526 50.3686 76.7597
|
| 27 |
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S 48.5677 50.3392 76.7928
|
| 28 |
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S 48.4580 50.3155 76.8416
|
| 29 |
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S 48.4972 50.4162 76.9543
|
| 30 |
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S 48.5263 50.5558 77.1280
|
| 31 |
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S 48.6331 50.5841 77.2924
|
| 32 |
+
S 48.7019 50.6208 77.4251
|
| 33 |
+
S 48.7687 50.6939 77.4856
|
| 34 |
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S 48.8538 50.6791 77.4965
|
| 35 |
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S 48.8805 50.6442 77.6233
|
| 36 |
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S 48.8962 50.6165 77.7477
|
| 37 |
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S 48.8744 50.6188 77.6820
|
| 38 |
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S 48.8046 50.6766 77.7039
|
| 39 |
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S 48.7352 50.6798 77.7633
|
| 40 |
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S 48.6490 50.6466 77.7398
|
| 41 |
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S 48.5924 50.7184 77.7697
|
| 42 |
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S 48.6166 50.7950 77.8067
|
| 43 |
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S 48.6404 50.8788 77.8321
|
| 44 |
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S 48.6137 50.8933 77.8377
|
| 45 |
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S 48.5933 50.8786 77.8192
|
| 46 |
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S 48.6294 50.8452 77.7746
|
| 47 |
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S 48.7166 50.9352 77.7936
|
| 48 |
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S 48.8994 50.9850 77.8246
|
| 49 |
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S 49.0339 50.9643 77.9375
|
| 50 |
+
S 49.1683 50.9787 78.0558
|
| 51 |
+
S 49.3380 50.9659 78.0844
|
| 52 |
+
S 49.4743 50.9657 78.0993
|
| 53 |
+
S 49.5826 50.9090 78.2086
|
| 54 |
+
S 49.7789 50.8588 78.2503
|
| 55 |
+
S 49.9978 50.9376 78.2801
|
| 56 |
+
S 50.1124 50.9930 78.3332
|
| 57 |
+
S 50.1665 51.0369 78.3147
|
| 58 |
+
S 50.1255 50.9544 78.2503
|
| 59 |
+
S 50.1373 50.8865 78.1711
|
| 60 |
+
S 50.1319 50.9129 78.1737
|
| 61 |
+
S 50.1498 50.9333 78.1035
|
| 62 |
+
S 50.1193 50.9031 78.0468
|
| 63 |
+
S 50.2821 50.9493 77.9915
|
| 64 |
+
S 50.4938 50.8525 78.0194
|
| 65 |
+
S 50.6553 50.8402 78.0637
|
| 66 |
+
S 50.7772 50.9083 78.1535
|
| 67 |
+
S 50.9074 50.9406 78.2617
|
| 68 |
+
S 51.0333 50.9923 78.2254
|
| 69 |
+
S 51.1072 51.0711 78.2000
|
| 70 |
+
S 51.1608 50.9671 78.2391
|
| 71 |
+
S 51.2144 50.8047 78.3191
|
| 72 |
+
S 51.2546 50.6852 78.3459
|
| 73 |
+
S 51.2959 50.5196 78.3928
|
| 74 |
+
S 51.4122 50.4358 78.3836
|
| 75 |
+
S 51.4288 50.3041 78.3100
|
| 76 |
+
S 51.4244 50.1530 78.3584
|
| 77 |
+
S 51.5702 50.0483 78.3758
|
| 78 |
+
S 51.7450 49.8613 78.4557
|
| 79 |
+
S 51.8119 49.8342 78.5463
|
| 80 |
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S 51.8131 49.7230 78.5147
|
| 81 |
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S 51.7864 49.6240 78.4516
|
| 82 |
+
S 51.6567 49.5355 78.4746
|
| 83 |
+
S 51.5163 49.3768 78.4296
|
| 84 |
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S 51.4283 49.3516 78.3608
|
| 85 |
+
S 51.3747 49.4205 78.1942
|
| 86 |
+
S 51.3031 49.4281 78.2259
|
| 87 |
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S 51.3425 49.2809 78.2600
|
| 88 |
+
S 51.3774 49.1824 78.2608
|
| 89 |
+
S 51.3757 49.2172 78.2579
|
| 90 |
+
S 51.3588 49.1539 78.2274
|
| 91 |
+
S 51.3469 49.1101 78.2507
|
| 92 |
+
S 51.3671 49.2111 78.3120
|
| 93 |
+
S 51.4123 49.2776 78.3935
|
| 94 |
+
S 51.4276 49.2127 78.4350
|
| 95 |
+
S 51.5028 49.1409 78.5450
|
| 96 |
+
S 51.5511 49.1140 78.6725
|
| 97 |
+
S 51.6673 49.1379 78.6871
|
| 98 |
+
S 51.7215 49.2288 78.7364
|
| 99 |
+
S 51.7268 49.2518 78.7458
|
| 100 |
+
S 51.8051 49.2824 78.6548
|
| 101 |
+
S 51.8422 49.2819 78.7357
|
| 102 |
+
S 51.9039 49.2080 78.6922
|
| 103 |
+
S 51.9450 49.0727 78.6376
|
| 104 |
+
S 51.8780 48.9853 78.6391
|
| 105 |
+
S 51.7595 49.0452 78.6750
|
| 106 |
+
S 51.7400 49.2208 78.7986
|
| 107 |
+
S 51.6744 49.3162 78.9839
|
| 108 |
+
S 51.6721 49.4327 79.1662
|
| 109 |
+
S 51.7095 49.4948 79.3934
|
| 110 |
+
S 51.7227 49.5166 79.6564
|
| 111 |
+
S 51.6138 49.5519 79.7123
|
| 112 |
+
S 51.4896 49.6078 79.7843
|
| 113 |
+
S 51.4371 49.5793 79.9603
|
| 114 |
+
S 51.4434 49.6360 79.9925
|
| 115 |
+
S 51.4469 49.7299 80.0824
|
| 116 |
+
S 51.4275 49.8317 80.0237
|
| 117 |
+
S 51.3541 49.9439 80.0437
|
| 118 |
+
S 51.3343 50.0423 79.9016
|
| 119 |
+
S 51.3114 50.0892 79.8122
|
| 120 |
+
S 51.3724 50.1780 79.7399
|
| 121 |
+
S 51.3493 50.3509 79.7412
|
| 122 |
+
S 51.2763 50.5685 79.7883
|
| 123 |
+
S 51.2677 50.6620 79.9049
|
| 124 |
+
S 51.1883 50.7043 80.0697
|
| 125 |
+
S 51.0941 50.7254 80.2118
|
| 126 |
+
S 51.0810 50.7887 80.3486
|
| 127 |
+
S 51.1051 50.8681 80.3643
|
1tq4_ligand_native_319/MCpath2.xyz
ADDED
|
@@ -0,0 +1,210 @@
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| 1 |
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208
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| 2 |
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| 3 |
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| 4 |
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| 28 |
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| 33 |
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| 38 |
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| 171 |
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| 172 |
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| 173 |
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| 190 |
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| 191 |
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|
| 192 |
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|
| 193 |
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| 194 |
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| 201 |
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| 202 |
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| 210 |
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|
1tq4_ligand_native_319/MCpath20.xyz
ADDED
|
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|
| 1 |
+
143
|
| 2 |
+
143
|
| 3 |
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|
| 4 |
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|
| 5 |
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| 6 |
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|
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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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|
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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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|
| 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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|
| 30 |
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|
| 31 |
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S 48.8363 49.5233 77.1212
|
| 32 |
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S 48.5849 49.4132 77.1541
|
| 33 |
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S 48.4625 49.3323 77.1307
|
| 34 |
+
S 48.5644 49.4181 77.2557
|
| 35 |
+
S 48.7146 49.4236 77.3536
|
| 36 |
+
S 48.7086 49.4048 77.5517
|
| 37 |
+
S 48.6856 49.4419 77.6084
|
| 38 |
+
S 48.6775 49.5539 77.6843
|
| 39 |
+
S 48.7982 49.6736 77.7316
|
| 40 |
+
S 48.8729 49.6429 77.7326
|
| 41 |
+
S 48.7805 49.4370 77.6959
|
| 42 |
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S 48.6831 49.2990 77.6248
|
| 43 |
+
S 48.7330 49.3301 77.4801
|
| 44 |
+
S 48.6341 49.2649 77.3302
|
| 45 |
+
S 48.5927 49.2403 77.3309
|
| 46 |
+
S 48.5623 49.2009 77.3886
|
| 47 |
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S 48.5796 49.1619 77.4235
|
| 48 |
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S 48.6327 49.1662 77.4734
|
| 49 |
+
S 48.6993 49.1651 77.4258
|
| 50 |
+
S 48.7182 49.2265 77.4540
|
| 51 |
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S 48.6923 49.2542 77.4732
|
| 52 |
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S 48.6186 49.3609 77.5940
|
| 53 |
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S 48.5900 49.3175 77.5716
|
| 54 |
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S 48.5307 49.2900 77.6158
|
| 55 |
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S 48.4834 49.2190 77.6089
|
| 56 |
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S 48.3834 49.3225 77.7564
|
| 57 |
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S 48.4195 49.4309 77.7415
|
| 58 |
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S 48.4624 49.4108 77.6762
|
| 59 |
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S 48.5810 49.4067 77.6577
|
| 60 |
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S 48.6852 49.5382 77.6359
|
| 61 |
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S 48.7940 49.5951 77.5942
|
| 62 |
+
S 48.8817 49.6330 77.5582
|
| 63 |
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S 48.7978 49.6611 77.5576
|
| 64 |
+
S 48.6800 49.6865 77.5385
|
| 65 |
+
S 48.5390 49.6211 77.6292
|
| 66 |
+
S 48.4225 49.6173 77.8053
|
| 67 |
+
S 48.4439 49.5515 78.0240
|
| 68 |
+
S 48.5769 49.4531 78.3009
|
| 69 |
+
S 48.7250 49.3934 78.6362
|
| 70 |
+
S 48.7862 49.3667 79.0090
|
| 71 |
+
S 48.9135 49.4411 79.1273
|
| 72 |
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S 49.0618 49.4422 79.1729
|
| 73 |
+
S 49.0498 49.4870 79.2275
|
| 74 |
+
S 49.0814 49.4725 79.2444
|
| 75 |
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S 49.1313 49.4359 79.3965
|
| 76 |
+
S 49.3254 49.4185 79.3619
|
| 77 |
+
S 49.5183 49.4002 79.2309
|
| 78 |
+
S 49.6835 49.4124 79.1554
|
| 79 |
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S 49.7483 49.4959 79.0783
|
| 80 |
+
S 49.8975 49.5829 79.0397
|
| 81 |
+
S 50.0938 49.5190 79.0953
|
| 82 |
+
S 50.2715 49.5011 79.1227
|
| 83 |
+
S 50.3710 49.4601 79.1132
|
| 84 |
+
S 50.4510 49.5359 79.1116
|
| 85 |
+
S 50.4780 49.6362 79.1775
|
| 86 |
+
S 50.4361 49.7568 79.2287
|
| 87 |
+
S 50.4463 49.7189 79.2028
|
| 88 |
+
S 50.4681 49.6927 79.0642
|
| 89 |
+
S 50.5130 49.6638 78.9992
|
| 90 |
+
S 50.6427 49.5483 78.9353
|
| 91 |
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S 50.7008 49.4593 78.8548
|
| 92 |
+
S 50.6951 49.5399 78.8837
|
| 93 |
+
S 50.6699 49.5172 78.9797
|
| 94 |
+
S 50.6915 49.4638 79.1219
|
| 95 |
+
S 50.6678 49.4424 79.3074
|
| 96 |
+
S 50.6920 49.5209 79.4222
|
| 97 |
+
S 50.7613 49.4981 79.5009
|
| 98 |
+
S 50.7699 49.4309 79.6415
|
| 99 |
+
S 50.7755 49.3835 79.7470
|
| 100 |
+
S 50.8420 49.3084 79.8406
|
| 101 |
+
S 50.8553 49.2438 79.8235
|
| 102 |
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S 50.8249 49.2273 79.6788
|
| 103 |
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S 50.7044 49.2157 79.5506
|
| 104 |
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S 50.7109 49.2416 79.4204
|
| 105 |
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S 50.7598 49.2994 79.3318
|
| 106 |
+
S 50.7371 49.3643 79.2961
|
| 107 |
+
S 50.6567 49.3373 79.3079
|
| 108 |
+
S 50.6463 49.3844 79.2952
|
| 109 |
+
S 50.6194 49.4204 79.3392
|
| 110 |
+
S 50.6591 49.4740 79.2932
|
| 111 |
+
S 50.7172 49.4432 79.3341
|
| 112 |
+
S 50.8233 49.4810 79.4420
|
| 113 |
+
S 50.7661 49.5688 79.5211
|
| 114 |
+
S 50.7733 49.6646 79.5003
|
| 115 |
+
S 50.8242 49.5527 79.4575
|
| 116 |
+
S 50.7664 49.4379 79.5056
|
| 117 |
+
S 50.7578 49.4599 79.4878
|
| 118 |
+
S 50.6534 49.4964 79.5679
|
| 119 |
+
S 50.5957 49.6199 79.6635
|
| 120 |
+
S 50.6227 49.5973 79.6941
|
| 121 |
+
S 50.6147 49.5549 79.6208
|
| 122 |
+
S 50.6200 49.5264 79.5702
|
| 123 |
+
S 50.6667 49.6087 79.5438
|
| 124 |
+
S 50.7791 49.7257 79.6629
|
| 125 |
+
S 50.8924 49.7940 79.7224
|
| 126 |
+
S 50.8814 49.7673 79.7361
|
| 127 |
+
S 50.8677 49.6042 79.7022
|
| 128 |
+
S 50.8697 49.4536 79.7046
|
| 129 |
+
S 50.8647 49.3136 79.7947
|
| 130 |
+
S 50.7916 49.2934 79.9937
|
| 131 |
+
S 50.8053 49.3610 80.2797
|
| 132 |
+
S 50.7452 49.3953 80.5085
|
| 133 |
+
S 50.7069 49.3438 80.7811
|
| 134 |
+
S 50.6453 49.3131 80.9766
|
| 135 |
+
S 50.5903 49.3146 81.0297
|
| 136 |
+
S 50.4975 49.2920 81.1133
|
| 137 |
+
S 50.3888 49.2629 81.2036
|
| 138 |
+
S 50.3532 49.2614 81.2412
|
| 139 |
+
S 50.2959 49.2741 81.2994
|
| 140 |
+
S 50.2861 49.2510 81.2620
|
| 141 |
+
S 50.3396 49.2505 81.2289
|
| 142 |
+
S 50.4164 49.2388 81.2694
|
| 143 |
+
S 50.5046 49.2355 81.3938
|
| 144 |
+
S 50.5969 49.2444 81.6323
|
| 145 |
+
S 50.6697 49.3398 81.8103
|
1tq4_ligand_native_319/MCpath21.xyz
ADDED
|
@@ -0,0 +1,65 @@
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| 1 |
+
63
|
| 2 |
+
63
|
| 3 |
+
S 48.9099 50.3781 76.7968
|
| 4 |
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S 48.8777 50.2712 76.8556
|
| 5 |
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S 48.8854 50.2156 76.8463
|
| 6 |
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S 48.8194 50.1311 76.8326
|
| 7 |
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S 48.7918 50.2073 76.8505
|
| 8 |
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S 48.7785 50.1778 76.9790
|
| 9 |
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S 48.7996 50.2002 77.0548
|
| 10 |
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S 48.8281 50.2765 77.0676
|
| 11 |
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S 48.9129 50.3712 77.0725
|
| 12 |
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S 48.9399 50.4684 77.0495
|
| 13 |
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S 48.9013 50.5612 76.9428
|
| 14 |
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S 48.8599 50.6142 76.8269
|
| 15 |
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S 48.7453 50.5878 76.8906
|
| 16 |
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S 48.7695 50.5087 76.9522
|
| 17 |
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S 48.8955 50.4840 77.0541
|
| 18 |
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S 48.9180 50.4383 77.0374
|
| 19 |
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S 48.8705 50.3041 77.0091
|
| 20 |
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S 48.8650 50.3103 77.0756
|
| 21 |
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S 48.8120 50.3966 77.1615
|
| 22 |
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S 48.7972 50.5166 77.1784
|
| 23 |
+
S 48.7694 50.5062 77.2620
|
| 24 |
+
S 48.8800 50.5318 77.1972
|
| 25 |
+
S 48.8190 50.5026 77.1544
|
| 26 |
+
S 48.7257 50.4432 77.1272
|
| 27 |
+
S 48.6664 50.4418 77.1692
|
| 28 |
+
S 48.6374 50.4583 77.2097
|
| 29 |
+
S 48.5559 50.2911 77.2860
|
| 30 |
+
S 48.5423 50.1715 77.2491
|
| 31 |
+
S 48.5459 50.2210 77.2039
|
| 32 |
+
S 48.6461 50.2786 77.2609
|
| 33 |
+
S 48.7033 50.3656 77.3661
|
| 34 |
+
S 48.6880 50.4119 77.3172
|
| 35 |
+
S 48.6051 50.3586 77.2931
|
| 36 |
+
S 48.5499 50.3100 77.2290
|
| 37 |
+
S 48.5492 50.2650 77.2181
|
| 38 |
+
S 48.5475 50.2751 77.1765
|
| 39 |
+
S 48.6000 50.3038 77.1921
|
| 40 |
+
S 48.6161 50.4277 77.2206
|
| 41 |
+
S 48.6633 50.5142 77.2654
|
| 42 |
+
S 48.6759 50.5483 77.3226
|
| 43 |
+
S 48.7916 50.5674 77.2982
|
| 44 |
+
S 48.7969 50.4786 77.3632
|
| 45 |
+
S 48.7065 50.4501 77.3695
|
| 46 |
+
S 48.6508 50.5748 77.3996
|
| 47 |
+
S 48.4247 50.6144 77.4372
|
| 48 |
+
S 48.1930 50.6018 77.4856
|
| 49 |
+
S 48.1451 50.5472 77.5432
|
| 50 |
+
S 48.2669 50.4856 77.6392
|
| 51 |
+
S 48.4021 50.3423 77.7968
|
| 52 |
+
S 48.6367 50.2302 77.8554
|
| 53 |
+
S 48.7841 50.2109 78.0678
|
| 54 |
+
S 48.9361 50.2743 78.1635
|
| 55 |
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S 48.9339 50.3899 78.2449
|
| 56 |
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S 48.9668 50.5191 78.2789
|
| 57 |
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S 49.0692 50.5110 78.4184
|
| 58 |
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S 49.1551 50.5676 78.5733
|
| 59 |
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S 49.2845 50.5069 78.6084
|
| 60 |
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S 49.3687 50.4835 78.5783
|
| 61 |
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S 49.4539 50.5201 78.5857
|
| 62 |
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S 49.5284 50.4093 78.5857
|
| 63 |
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S 49.6495 50.5243 78.6694
|
| 64 |
+
S 49.7910 50.6130 78.7104
|
| 65 |
+
S 49.9541 50.6080 78.8479
|
1tq4_ligand_native_319/MCpath22.xyz
ADDED
|
@@ -0,0 +1,60 @@
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| 1 |
+
58
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| 2 |
+
58
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| 3 |
+
S 48.9113 50.3892 76.7459
|
| 4 |
+
S 48.9453 50.3277 76.8149
|
| 5 |
+
S 48.9488 50.3519 76.8059
|
| 6 |
+
S 48.9426 50.3551 76.8341
|
| 7 |
+
S 48.9234 50.3247 76.9482
|
| 8 |
+
S 48.9102 50.3381 76.9792
|
| 9 |
+
S 48.8736 50.3656 76.8921
|
| 10 |
+
S 48.7787 50.3690 76.8561
|
| 11 |
+
S 48.7202 50.4121 76.8270
|
| 12 |
+
S 48.6155 50.3727 76.8670
|
| 13 |
+
S 48.5951 50.3555 76.9428
|
| 14 |
+
S 48.6056 50.3234 76.9742
|
| 15 |
+
S 48.5465 50.3022 77.0672
|
| 16 |
+
S 48.5305 50.3462 77.1540
|
| 17 |
+
S 48.6265 50.3258 77.2009
|
| 18 |
+
S 48.7119 50.2720 77.2198
|
| 19 |
+
S 48.8624 50.2386 77.2106
|
| 20 |
+
S 48.9419 50.3028 77.2688
|
| 21 |
+
S 48.8921 50.2918 77.2260
|
| 22 |
+
S 48.9215 50.3236 77.1699
|
| 23 |
+
S 48.9381 50.3146 77.3005
|
| 24 |
+
S 48.9290 50.2987 77.4355
|
| 25 |
+
S 48.8820 50.2269 77.5207
|
| 26 |
+
S 48.7603 50.2777 77.6155
|
| 27 |
+
S 48.7056 50.2399 77.5798
|
| 28 |
+
S 48.6036 50.1719 77.5743
|
| 29 |
+
S 48.5592 50.1445 77.5780
|
| 30 |
+
S 48.5519 50.1199 77.5629
|
| 31 |
+
S 48.5398 50.1675 77.4526
|
| 32 |
+
S 48.5626 50.2550 77.3886
|
| 33 |
+
S 48.6203 50.3619 77.4284
|
| 34 |
+
S 48.6611 50.4058 77.5150
|
| 35 |
+
S 48.6488 50.3853 77.5168
|
| 36 |
+
S 48.6289 50.4429 77.4943
|
| 37 |
+
S 48.5975 50.3473 77.4913
|
| 38 |
+
S 48.6152 50.2635 77.5941
|
| 39 |
+
S 48.6654 50.1789 77.7035
|
| 40 |
+
S 48.7085 50.1672 77.7101
|
| 41 |
+
S 48.7059 50.1656 77.6393
|
| 42 |
+
S 48.6924 50.1529 77.5244
|
| 43 |
+
S 48.6233 50.2687 77.4792
|
| 44 |
+
S 48.6365 50.2947 77.3855
|
| 45 |
+
S 48.5942 50.2568 77.2881
|
| 46 |
+
S 48.4936 50.2767 77.2046
|
| 47 |
+
S 48.4010 50.2800 77.1616
|
| 48 |
+
S 48.4219 50.3781 77.0626
|
| 49 |
+
S 48.4070 50.3839 77.1234
|
| 50 |
+
S 48.3862 50.4386 77.1703
|
| 51 |
+
S 48.4714 50.4947 77.1428
|
| 52 |
+
S 48.5728 50.4372 77.2770
|
| 53 |
+
S 48.6413 50.4452 77.4094
|
| 54 |
+
S 48.5481 50.4778 77.4749
|
| 55 |
+
S 48.5790 50.4592 77.6290
|
| 56 |
+
S 48.6502 50.4475 77.7683
|
| 57 |
+
S 48.6705 50.4590 77.9084
|
| 58 |
+
S 48.5031 50.3019 78.1252
|
| 59 |
+
S 48.3679 50.0980 78.4884
|
| 60 |
+
S 48.3461 50.0009 78.8333
|
1tq4_ligand_native_319/MCpath23.xyz
ADDED
|
@@ -0,0 +1,207 @@
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|
| 1 |
+
205
|
| 2 |
+
205
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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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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| 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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| 39 |
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| 40 |
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| 42 |
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| 43 |
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| 44 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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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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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 125 |
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| 126 |
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| 127 |
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| 128 |
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| 143 |
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| 154 |
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| 155 |
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| 156 |
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| 157 |
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| 164 |
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| 165 |
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| 166 |
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| 167 |
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| 168 |
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| 169 |
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| 170 |
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| 171 |
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| 172 |
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| 187 |
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| 188 |
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| 189 |
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| 190 |
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| 191 |
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| 192 |
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| 194 |
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| 195 |
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| 197 |
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|
| 198 |
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|
| 199 |
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| 200 |
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| 201 |
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| 202 |
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| 203 |
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| 204 |
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| 205 |
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| 206 |
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| 207 |
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|
1tq4_ligand_native_319/MCpath24.xyz
ADDED
|
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| 1 |
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215
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| 194 |
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| 199 |
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| 213 |
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| 214 |
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| 216 |
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|
| 217 |
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|
1tq4_ligand_native_319/MCpath25.xyz
ADDED
|
@@ -0,0 +1,59 @@
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| 1 |
+
57
|
| 2 |
+
57
|
| 3 |
+
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|
| 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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S 48.6384 50.2147 76.9613
|
| 10 |
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|
| 11 |
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S 48.6376 50.2924 76.8867
|
| 12 |
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S 48.6643 50.3289 76.8858
|
| 13 |
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S 48.6883 50.2006 76.8945
|
| 14 |
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S 48.7103 50.0816 76.9007
|
| 15 |
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|
| 16 |
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|
| 17 |
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S 48.6834 50.0672 77.1948
|
| 18 |
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S 48.7420 50.1940 77.1706
|
| 19 |
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S 48.7393 50.2460 77.2220
|
| 20 |
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S 48.6838 50.2276 77.1605
|
| 21 |
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S 48.6187 50.1401 77.1888
|
| 22 |
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|
| 23 |
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S 48.6749 50.3330 77.1184
|
| 24 |
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S 48.6828 50.4738 77.1296
|
| 25 |
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S 48.7070 50.6163 77.1555
|
| 26 |
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S 48.7060 50.7525 77.3076
|
| 27 |
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S 48.7372 50.7724 77.4261
|
| 28 |
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S 48.7318 50.8129 77.4757
|
| 29 |
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S 48.6945 50.8260 77.4767
|
| 30 |
+
S 48.5904 50.7899 77.4635
|
| 31 |
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S 48.4973 50.7258 77.4492
|
| 32 |
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S 48.5871 50.5713 77.4471
|
| 33 |
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S 48.5224 50.4614 77.4911
|
| 34 |
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S 48.5536 50.3596 77.5405
|
| 35 |
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S 48.5231 50.3581 77.6425
|
| 36 |
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S 48.5670 50.4322 77.6056
|
| 37 |
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S 48.4461 50.4163 77.5705
|
| 38 |
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S 48.3614 50.3108 77.4803
|
| 39 |
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S 48.3904 50.3223 77.4854
|
| 40 |
+
S 48.4451 50.2959 77.4737
|
| 41 |
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S 48.4877 50.3713 77.4793
|
| 42 |
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S 48.4486 50.3685 77.4572
|
| 43 |
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S 48.3824 50.4219 77.3905
|
| 44 |
+
S 48.3299 50.4755 77.4182
|
| 45 |
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S 48.3116 50.4798 77.4987
|
| 46 |
+
S 48.2757 50.5237 77.5211
|
| 47 |
+
S 48.3102 50.5477 77.4859
|
| 48 |
+
S 48.3499 50.5175 77.4620
|
| 49 |
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S 48.4165 50.5388 77.4664
|
| 50 |
+
S 48.3732 50.5353 77.5097
|
| 51 |
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S 48.4620 50.6132 77.5817
|
| 52 |
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S 48.4356 50.6680 77.6842
|
| 53 |
+
S 48.4261 50.6503 77.7183
|
| 54 |
+
S 48.4767 50.5783 77.7640
|
| 55 |
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S 48.5547 50.5084 77.8187
|
| 56 |
+
S 48.7096 50.3896 78.0179
|
| 57 |
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S 48.7504 50.3078 78.1755
|
| 58 |
+
S 48.7972 50.3313 78.4778
|
| 59 |
+
S 48.8149 50.4091 78.7833
|
1tq4_ligand_native_319/MCpath26.xyz
ADDED
|
@@ -0,0 +1,80 @@
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|
| 1 |
+
78
|
| 2 |
+
78
|
| 3 |
+
S 48.9887 50.2292 76.7660
|
| 4 |
+
S 48.9271 50.2401 76.8123
|
| 5 |
+
S 48.9136 50.2797 76.8040
|
| 6 |
+
S 48.8784 50.2468 76.8550
|
| 7 |
+
S 48.8780 50.2106 76.8674
|
| 8 |
+
S 48.9012 50.2333 76.8534
|
| 9 |
+
S 48.8869 50.2065 76.7399
|
| 10 |
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S 48.8385 50.1595 76.6262
|
| 11 |
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S 48.8993 50.2280 76.6124
|
| 12 |
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S 48.9749 50.3451 76.6710
|
| 13 |
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S 48.9484 50.4641 76.7363
|
| 14 |
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S 48.9448 50.4713 76.7222
|
| 15 |
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S 48.8804 50.4704 76.6204
|
| 16 |
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S 48.8366 50.4675 76.5216
|
| 17 |
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S 48.8446 50.4726 76.5772
|
| 18 |
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S 48.7612 50.4397 76.6703
|
| 19 |
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S 48.6405 50.3826 76.6477
|
| 20 |
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S 48.6624 50.3771 76.6230
|
| 21 |
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S 48.7890 50.3030 76.5490
|
| 22 |
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S 48.6370 50.1804 76.5597
|
| 23 |
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S 48.5289 50.1533 76.4283
|
| 24 |
+
S 48.4139 50.1797 76.3923
|
| 25 |
+
S 48.4441 50.2093 76.4089
|
| 26 |
+
S 48.4848 50.2148 76.3874
|
| 27 |
+
S 48.5778 50.1716 76.2812
|
| 28 |
+
S 48.6039 50.1841 76.3243
|
| 29 |
+
S 48.6277 50.2178 76.3560
|
| 30 |
+
S 48.6353 50.1882 76.4592
|
| 31 |
+
S 48.6351 50.2313 76.5036
|
| 32 |
+
S 48.6009 50.2266 76.4856
|
| 33 |
+
S 48.5189 50.2399 76.4534
|
| 34 |
+
S 48.5809 50.2329 76.5201
|
| 35 |
+
S 48.5309 50.2030 76.6764
|
| 36 |
+
S 48.4805 50.1789 76.6871
|
| 37 |
+
S 48.4563 50.2707 76.6116
|
| 38 |
+
S 48.5450 50.3172 76.6460
|
| 39 |
+
S 48.5402 50.3506 76.6669
|
| 40 |
+
S 48.4417 50.4174 76.5756
|
| 41 |
+
S 48.4288 50.3862 76.4667
|
| 42 |
+
S 48.4673 50.3880 76.3849
|
| 43 |
+
S 48.4289 50.4140 76.2940
|
| 44 |
+
S 48.3635 50.3641 76.3438
|
| 45 |
+
S 48.3946 50.4000 76.3845
|
| 46 |
+
S 48.5673 50.4497 76.3600
|
| 47 |
+
S 48.7758 50.4093 76.3679
|
| 48 |
+
S 48.9344 50.5005 76.4821
|
| 49 |
+
S 48.8800 50.4766 76.4970
|
| 50 |
+
S 48.6568 50.4244 76.6030
|
| 51 |
+
S 48.5783 50.3541 76.7593
|
| 52 |
+
S 48.4024 50.3090 76.8848
|
| 53 |
+
S 48.3492 50.4089 77.1011
|
| 54 |
+
S 48.3846 50.4998 77.2901
|
| 55 |
+
S 48.4539 50.5677 77.3918
|
| 56 |
+
S 48.4931 50.6572 77.5827
|
| 57 |
+
S 48.4072 50.6351 77.7512
|
| 58 |
+
S 48.4840 50.5534 77.8301
|
| 59 |
+
S 48.4808 50.4750 77.8929
|
| 60 |
+
S 48.4727 50.4243 77.9126
|
| 61 |
+
S 48.5130 50.3195 77.9199
|
| 62 |
+
S 48.5978 50.3363 77.8642
|
| 63 |
+
S 48.6122 50.3447 77.8493
|
| 64 |
+
S 48.5699 50.4362 77.8308
|
| 65 |
+
S 48.5819 50.4780 77.7584
|
| 66 |
+
S 48.5935 50.5591 77.7467
|
| 67 |
+
S 48.6529 50.5774 77.8183
|
| 68 |
+
S 48.7526 50.5481 78.0032
|
| 69 |
+
S 48.8538 50.5823 78.0648
|
| 70 |
+
S 48.9317 50.5880 78.1164
|
| 71 |
+
S 49.0115 50.5839 78.1136
|
| 72 |
+
S 49.0033 50.5308 78.0519
|
| 73 |
+
S 48.9540 50.4616 78.0230
|
| 74 |
+
S 48.9400 50.4187 77.9604
|
| 75 |
+
S 49.0082 50.4848 78.0046
|
| 76 |
+
S 49.0599 50.6326 78.1055
|
| 77 |
+
S 48.9858 50.6623 78.2473
|
| 78 |
+
S 49.0008 50.6554 78.3589
|
| 79 |
+
S 48.9147 50.6199 78.5859
|
| 80 |
+
S 48.7870 50.6238 78.8090
|
1tq4_ligand_native_319/MCpath27.xyz
ADDED
|
@@ -0,0 +1,68 @@
|
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|
| 1 |
+
66
|
| 2 |
+
66
|
| 3 |
+
S 48.8867 50.4278 76.9176
|
| 4 |
+
S 48.8284 50.3907 76.8965
|
| 5 |
+
S 48.7937 50.3505 76.9159
|
| 6 |
+
S 48.8098 50.3086 76.8580
|
| 7 |
+
S 48.7604 50.2593 76.9096
|
| 8 |
+
S 48.7333 50.2810 76.9643
|
| 9 |
+
S 48.7476 50.3263 76.9959
|
| 10 |
+
S 48.7759 50.3386 76.9981
|
| 11 |
+
S 48.7678 50.3233 76.9774
|
| 12 |
+
S 48.7833 50.2382 76.9916
|
| 13 |
+
S 48.7939 50.2569 77.0137
|
| 14 |
+
S 48.8108 50.2780 77.0001
|
| 15 |
+
S 48.8316 50.2455 77.0300
|
| 16 |
+
S 48.7180 50.2944 76.9679
|
| 17 |
+
S 48.6446 50.3247 76.9909
|
| 18 |
+
S 48.5782 50.1740 77.0961
|
| 19 |
+
S 48.5115 50.1268 77.1069
|
| 20 |
+
S 48.5689 50.1499 77.1403
|
| 21 |
+
S 48.6132 50.2573 77.2563
|
| 22 |
+
S 48.7398 50.3410 77.3187
|
| 23 |
+
S 48.8299 50.4067 77.3285
|
| 24 |
+
S 48.8694 50.5243 77.3155
|
| 25 |
+
S 48.8776 50.6147 77.2233
|
| 26 |
+
S 48.8316 50.6259 77.2743
|
| 27 |
+
S 48.8107 50.5972 77.2192
|
| 28 |
+
S 48.7168 50.6142 77.1206
|
| 29 |
+
S 48.6494 50.5221 76.9704
|
| 30 |
+
S 48.5605 50.3684 76.9496
|
| 31 |
+
S 48.5952 50.2249 77.0491
|
| 32 |
+
S 48.5335 50.0792 77.1389
|
| 33 |
+
S 48.5017 49.9940 77.1598
|
| 34 |
+
S 48.5446 50.0477 77.2433
|
| 35 |
+
S 48.5174 50.1280 77.3746
|
| 36 |
+
S 48.5210 50.2571 77.3525
|
| 37 |
+
S 48.4782 50.4304 77.3255
|
| 38 |
+
S 48.4641 50.5044 77.3359
|
| 39 |
+
S 48.5096 50.6146 77.3161
|
| 40 |
+
S 48.5680 50.7760 77.2978
|
| 41 |
+
S 48.7066 50.8789 77.3500
|
| 42 |
+
S 48.8117 51.0416 77.4095
|
| 43 |
+
S 48.9138 51.2031 77.4111
|
| 44 |
+
S 48.9829 51.3491 77.3676
|
| 45 |
+
S 48.9281 51.3741 77.4650
|
| 46 |
+
S 48.9298 51.3100 77.5841
|
| 47 |
+
S 48.9325 51.3514 77.6386
|
| 48 |
+
S 48.8336 51.4364 77.6429
|
| 49 |
+
S 48.6615 51.5213 77.6448
|
| 50 |
+
S 48.6453 51.5630 77.5815
|
| 51 |
+
S 48.5528 51.5827 77.5204
|
| 52 |
+
S 48.3868 51.6326 77.4827
|
| 53 |
+
S 48.3005 51.7398 77.4008
|
| 54 |
+
S 48.3054 51.7688 77.2698
|
| 55 |
+
S 48.3156 51.6567 77.2458
|
| 56 |
+
S 48.3321 51.5451 77.2768
|
| 57 |
+
S 48.3557 51.6097 77.3121
|
| 58 |
+
S 48.3317 51.7506 77.3236
|
| 59 |
+
S 48.2676 51.7999 77.3679
|
| 60 |
+
S 48.2847 51.8045 77.4486
|
| 61 |
+
S 48.4173 51.8349 77.4733
|
| 62 |
+
S 48.5579 51.8873 77.5471
|
| 63 |
+
S 48.6812 52.0167 77.6830
|
| 64 |
+
S 48.7805 52.1101 77.7240
|
| 65 |
+
S 48.8350 52.3091 77.7176
|
| 66 |
+
S 48.9775 52.4365 77.7446
|
| 67 |
+
S 49.1026 52.4929 77.7638
|
| 68 |
+
S 49.2821 52.4821 77.8711
|
1tq4_ligand_native_319/MCpath28.xyz
ADDED
|
@@ -0,0 +1,77 @@
|
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|
| 1 |
+
75
|
| 2 |
+
75
|
| 3 |
+
S 48.8502 50.4468 77.0026
|
| 4 |
+
S 48.8912 50.4693 76.9920
|
| 5 |
+
S 48.8241 50.4438 76.9944
|
| 6 |
+
S 48.8394 50.3428 76.9213
|
| 7 |
+
S 48.8008 50.3386 76.9089
|
| 8 |
+
S 48.7445 50.3911 76.9620
|
| 9 |
+
S 48.6752 50.4496 76.9731
|
| 10 |
+
S 48.5493 50.4351 77.0203
|
| 11 |
+
S 48.5177 50.4861 76.9845
|
| 12 |
+
S 48.5650 50.4899 77.1133
|
| 13 |
+
S 48.6732 50.4655 77.2371
|
| 14 |
+
S 48.7359 50.3651 77.2796
|
| 15 |
+
S 48.7685 50.3696 77.2249
|
| 16 |
+
S 48.6365 50.3318 77.1691
|
| 17 |
+
S 48.5477 50.3048 77.0896
|
| 18 |
+
S 48.5193 50.3385 77.1015
|
| 19 |
+
S 48.5990 50.3089 77.1084
|
| 20 |
+
S 48.7289 50.3488 77.2236
|
| 21 |
+
S 48.7916 50.3634 77.3317
|
| 22 |
+
S 48.7633 50.4123 77.2990
|
| 23 |
+
S 48.7851 50.4507 77.2605
|
| 24 |
+
S 48.8275 50.3237 77.2952
|
| 25 |
+
S 48.7827 50.1857 77.3647
|
| 26 |
+
S 48.8055 50.1053 77.3715
|
| 27 |
+
S 48.7640 50.0753 77.3679
|
| 28 |
+
S 48.6334 50.0908 77.4109
|
| 29 |
+
S 48.6036 50.1856 77.4130
|
| 30 |
+
S 48.6182 50.2299 77.3934
|
| 31 |
+
S 48.6120 50.2410 77.3565
|
| 32 |
+
S 48.5804 50.1743 77.3180
|
| 33 |
+
S 48.5517 50.0495 77.2758
|
| 34 |
+
S 48.6752 50.0877 77.2245
|
| 35 |
+
S 48.6261 50.0305 77.1864
|
| 36 |
+
S 48.6045 50.0184 77.2054
|
| 37 |
+
S 48.6702 50.0758 77.3233
|
| 38 |
+
S 48.6777 50.2115 77.3520
|
| 39 |
+
S 48.6900 50.3551 77.4338
|
| 40 |
+
S 48.6787 50.4101 77.4094
|
| 41 |
+
S 48.5806 50.4234 77.3816
|
| 42 |
+
S 48.6119 50.5728 77.4820
|
| 43 |
+
S 48.6248 50.5579 77.5491
|
| 44 |
+
S 48.5897 50.5442 77.5552
|
| 45 |
+
S 48.5226 50.5418 77.6665
|
| 46 |
+
S 48.4616 50.5092 77.7136
|
| 47 |
+
S 48.3580 50.4664 77.7059
|
| 48 |
+
S 48.3446 50.4650 77.6653
|
| 49 |
+
S 48.2649 50.4568 77.7136
|
| 50 |
+
S 48.2640 50.4235 77.6753
|
| 51 |
+
S 48.2903 50.3635 77.6955
|
| 52 |
+
S 48.4048 50.2662 77.6717
|
| 53 |
+
S 48.3395 50.1855 77.7016
|
| 54 |
+
S 48.3168 50.2152 77.6731
|
| 55 |
+
S 48.3289 50.3250 77.6972
|
| 56 |
+
S 48.3668 50.3837 77.6807
|
| 57 |
+
S 48.3539 50.3595 77.6433
|
| 58 |
+
S 48.3708 50.4132 77.6581
|
| 59 |
+
S 48.4457 50.4829 77.5935
|
| 60 |
+
S 48.4042 50.4747 77.5194
|
| 61 |
+
S 48.4264 50.4920 77.5284
|
| 62 |
+
S 48.4340 50.5241 77.5173
|
| 63 |
+
S 48.3726 50.4851 77.5701
|
| 64 |
+
S 48.5463 50.4748 77.5889
|
| 65 |
+
S 48.6580 50.5074 77.5169
|
| 66 |
+
S 48.6307 50.3973 77.4573
|
| 67 |
+
S 48.5924 50.2903 77.4072
|
| 68 |
+
S 48.5469 50.1803 77.4829
|
| 69 |
+
S 48.6223 50.1501 77.5056
|
| 70 |
+
S 48.6119 50.1120 77.5769
|
| 71 |
+
S 48.5381 50.0897 77.6078
|
| 72 |
+
S 48.5096 50.2560 77.6359
|
| 73 |
+
S 48.4211 50.3777 77.7593
|
| 74 |
+
S 48.3993 50.4600 77.9641
|
| 75 |
+
S 48.4962 50.5902 78.2773
|
| 76 |
+
S 48.6535 50.5903 78.6290
|
| 77 |
+
S 48.7728 50.6125 78.9703
|
1tq4_ligand_native_319/MCpath29.xyz
ADDED
|
@@ -0,0 +1,70 @@
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|
| 1 |
+
68
|
| 2 |
+
68
|
| 3 |
+
S 49.1050 50.3636 76.8412
|
| 4 |
+
S 49.1662 50.2652 76.7910
|
| 5 |
+
S 49.1541 50.1655 76.7491
|
| 6 |
+
S 49.1823 50.0963 76.7349
|
| 7 |
+
S 49.0960 50.0112 76.7242
|
| 8 |
+
S 49.0826 49.9814 76.6673
|
| 9 |
+
S 48.9821 50.1359 76.7154
|
| 10 |
+
S 48.7822 50.2240 76.5815
|
| 11 |
+
S 48.7044 50.2399 76.4553
|
| 12 |
+
S 48.5782 50.3120 76.4685
|
| 13 |
+
S 48.6509 50.3188 76.4707
|
| 14 |
+
S 48.7036 50.3777 76.4895
|
| 15 |
+
S 48.8049 50.4149 76.4888
|
| 16 |
+
S 48.7204 50.3668 76.5156
|
| 17 |
+
S 48.7005 50.3210 76.4319
|
| 18 |
+
S 48.6738 50.2737 76.4026
|
| 19 |
+
S 48.7226 50.1369 76.4219
|
| 20 |
+
S 48.8545 50.2376 76.3664
|
| 21 |
+
S 48.9510 50.3371 76.3009
|
| 22 |
+
S 48.9258 50.4668 76.2620
|
| 23 |
+
S 48.8247 50.4496 76.2976
|
| 24 |
+
S 48.7761 50.4177 76.2981
|
| 25 |
+
S 48.6103 50.3151 76.2746
|
| 26 |
+
S 48.5824 50.2765 76.2041
|
| 27 |
+
S 48.5517 50.3354 76.1240
|
| 28 |
+
S 48.5936 50.3784 76.1694
|
| 29 |
+
S 48.6193 50.3877 76.2693
|
| 30 |
+
S 48.6822 50.4355 76.2244
|
| 31 |
+
S 48.5794 50.4403 76.2479
|
| 32 |
+
S 48.5303 50.4633 76.2975
|
| 33 |
+
S 48.6144 50.4950 76.2909
|
| 34 |
+
S 48.6610 50.4505 76.3390
|
| 35 |
+
S 48.7128 50.3171 76.4440
|
| 36 |
+
S 48.6678 50.4004 76.4964
|
| 37 |
+
S 48.5748 50.4350 76.5674
|
| 38 |
+
S 48.5692 50.5071 76.6590
|
| 39 |
+
S 48.6112 50.5500 76.7454
|
| 40 |
+
S 48.5938 50.5344 76.7187
|
| 41 |
+
S 48.5294 50.4791 76.6749
|
| 42 |
+
S 48.5846 50.3845 76.6236
|
| 43 |
+
S 48.5911 50.3556 76.6585
|
| 44 |
+
S 48.5402 50.3145 76.8456
|
| 45 |
+
S 48.6153 50.3014 76.9944
|
| 46 |
+
S 48.6470 50.4009 77.1316
|
| 47 |
+
S 48.7075 50.4964 77.3244
|
| 48 |
+
S 48.7021 50.5367 77.5203
|
| 49 |
+
S 48.7235 50.5226 77.6953
|
| 50 |
+
S 48.7289 50.5070 77.8696
|
| 51 |
+
S 48.8076 50.4949 77.9881
|
| 52 |
+
S 48.9200 50.4467 78.0858
|
| 53 |
+
S 49.0606 50.3910 78.1153
|
| 54 |
+
S 49.2828 50.3384 78.1306
|
| 55 |
+
S 49.4814 50.3693 78.1655
|
| 56 |
+
S 49.6650 50.4593 78.1485
|
| 57 |
+
S 49.7901 50.5663 78.1347
|
| 58 |
+
S 49.8677 50.4659 78.1870
|
| 59 |
+
S 49.9453 50.2952 78.2393
|
| 60 |
+
S 49.8665 50.2243 78.3168
|
| 61 |
+
S 49.8315 50.3164 78.3673
|
| 62 |
+
S 49.8947 50.3700 78.4100
|
| 63 |
+
S 49.9541 50.3745 78.5347
|
| 64 |
+
S 49.9410 50.3423 78.5707
|
| 65 |
+
S 49.9384 50.2662 78.5319
|
| 66 |
+
S 49.9838 50.2363 78.5673
|
| 67 |
+
S 50.0331 50.2608 78.6297
|
| 68 |
+
S 50.0584 50.2519 78.6653
|
| 69 |
+
S 50.0252 50.3087 78.7266
|
| 70 |
+
S 50.0485 50.2560 78.7892
|
1tq4_ligand_native_319/MCpath3.xyz
ADDED
|
@@ -0,0 +1,55 @@
|
|
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|
| 1 |
+
53
|
| 2 |
+
53
|
| 3 |
+
S 48.9358 50.2877 76.9328
|
| 4 |
+
S 48.9184 50.3845 76.7872
|
| 5 |
+
S 48.9231 50.4083 76.7127
|
| 6 |
+
S 48.9264 50.4596 76.8053
|
| 7 |
+
S 48.9657 50.4107 76.9151
|
| 8 |
+
S 48.9542 50.3440 76.9978
|
| 9 |
+
S 48.9144 50.3203 77.0230
|
| 10 |
+
S 48.8374 50.3061 77.0042
|
| 11 |
+
S 48.7295 50.2442 77.1225
|
| 12 |
+
S 48.7314 50.2088 77.2796
|
| 13 |
+
S 48.7554 50.2063 77.3114
|
| 14 |
+
S 48.8464 50.2060 77.2319
|
| 15 |
+
S 48.8550 50.1321 77.2141
|
| 16 |
+
S 48.8545 50.1629 77.1385
|
| 17 |
+
S 48.8700 50.2250 77.0500
|
| 18 |
+
S 48.7848 50.2216 76.9805
|
| 19 |
+
S 48.7579 50.2032 77.0103
|
| 20 |
+
S 48.6873 50.2208 77.1404
|
| 21 |
+
S 48.6676 50.2423 77.2090
|
| 22 |
+
S 48.6998 50.2099 77.2397
|
| 23 |
+
S 48.8518 50.2178 77.2721
|
| 24 |
+
S 48.9832 50.2351 77.2706
|
| 25 |
+
S 48.9926 50.2432 77.3132
|
| 26 |
+
S 48.8513 50.2893 77.2729
|
| 27 |
+
S 48.6990 50.2576 77.2288
|
| 28 |
+
S 48.5684 50.2795 77.2570
|
| 29 |
+
S 48.5639 50.3162 77.2738
|
| 30 |
+
S 48.4952 50.4122 77.3123
|
| 31 |
+
S 48.4380 50.4641 77.2992
|
| 32 |
+
S 48.4123 50.4037 77.2957
|
| 33 |
+
S 48.4437 50.4945 77.3472
|
| 34 |
+
S 48.5674 50.4830 77.5098
|
| 35 |
+
S 48.5635 50.4369 77.6322
|
| 36 |
+
S 48.5822 50.3661 77.6961
|
| 37 |
+
S 48.6285 50.3272 77.7544
|
| 38 |
+
S 48.6587 50.3620 77.8530
|
| 39 |
+
S 48.7725 50.3802 77.8968
|
| 40 |
+
S 48.7921 50.3473 78.0418
|
| 41 |
+
S 48.7460 50.3574 78.2210
|
| 42 |
+
S 48.7051 50.3478 78.3411
|
| 43 |
+
S 48.6705 50.3701 78.4484
|
| 44 |
+
S 48.6613 50.3726 78.4787
|
| 45 |
+
S 48.6587 50.2715 78.5696
|
| 46 |
+
S 48.6480 50.2148 78.6154
|
| 47 |
+
S 48.5859 50.1451 78.6602
|
| 48 |
+
S 48.6294 49.9687 78.6938
|
| 49 |
+
S 48.6922 49.9585 78.7375
|
| 50 |
+
S 48.6692 50.0741 78.7302
|
| 51 |
+
S 48.6113 50.1886 78.7182
|
| 52 |
+
S 48.6394 50.2509 78.7038
|
| 53 |
+
S 48.7259 50.2170 78.7245
|
| 54 |
+
S 48.8313 50.2460 78.7594
|
| 55 |
+
S 48.8971 50.1751 78.8830
|
1tq4_ligand_native_319/MCpath30.xyz
ADDED
|
@@ -0,0 +1,462 @@
|
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| 1 |
+
460
|
| 2 |
+
460
|
| 3 |
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| 462 |
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|
1tq4_ligand_native_319/MCpath31.xyz
ADDED
|
@@ -0,0 +1,66 @@
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| 1 |
+
64
|
| 2 |
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64
|
| 3 |
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| 4 |
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|
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|
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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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S 48.8876 50.0776 76.9438
|
| 25 |
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|
| 26 |
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|
| 27 |
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S 48.6516 49.9931 77.2650
|
| 28 |
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|
| 29 |
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S 48.7981 50.0477 77.2351
|
| 30 |
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S 48.8929 49.9949 77.1212
|
| 31 |
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S 48.8516 50.0072 77.1721
|
| 32 |
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S 48.7020 50.0977 77.1934
|
| 33 |
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S 48.6364 50.2497 77.1287
|
| 34 |
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S 48.5709 50.3270 77.1248
|
| 35 |
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|
| 36 |
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S 48.6547 50.1716 77.3626
|
| 37 |
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S 48.6172 50.1246 77.4691
|
| 38 |
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S 48.6116 50.1301 77.3951
|
| 39 |
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S 48.5180 50.2491 77.4177
|
| 40 |
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S 48.4936 50.3100 77.3927
|
| 41 |
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|
| 42 |
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S 48.4741 50.3405 77.4200
|
| 43 |
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S 48.3727 50.3225 77.3720
|
| 44 |
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S 48.3357 50.3347 77.3529
|
| 45 |
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S 48.3640 50.3621 77.4589
|
| 46 |
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S 48.4914 50.3880 77.5558
|
| 47 |
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S 48.5331 50.4172 77.6659
|
| 48 |
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S 48.5005 50.4278 77.6861
|
| 49 |
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S 48.4391 50.4319 77.6660
|
| 50 |
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S 48.4096 50.4625 77.5708
|
| 51 |
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S 48.4635 50.5545 77.5381
|
| 52 |
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S 48.5573 50.5955 77.5969
|
| 53 |
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S 48.5240 50.6245 77.5940
|
| 54 |
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S 48.4925 50.5883 77.5786
|
| 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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|
1tq4_ligand_native_319/MCpath32.xyz
ADDED
|
@@ -0,0 +1,59 @@
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| 1 |
+
57
|
| 2 |
+
57
|
| 3 |
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S 48.8469 50.2354 76.7846
|
| 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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|
| 14 |
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|
| 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 48.7813 50.6162 77.4607
|
| 24 |
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S 48.7521 50.7055 77.4074
|
| 25 |
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S 48.6657 50.5831 77.3605
|
| 26 |
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S 48.6388 50.4022 77.3438
|
| 27 |
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S 48.6632 50.3010 77.3315
|
| 28 |
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S 48.6177 50.1361 77.2716
|
| 29 |
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S 48.5944 50.1589 77.1475
|
| 30 |
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S 48.6905 50.2717 77.1787
|
| 31 |
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S 48.7971 50.2594 77.2141
|
| 32 |
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S 48.8473 50.2799 77.1960
|
| 33 |
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S 48.8264 50.3334 77.1848
|
| 34 |
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S 48.8295 50.3751 77.2332
|
| 35 |
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S 48.6702 50.3794 77.2205
|
| 36 |
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S 48.5476 50.4303 77.1655
|
| 37 |
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S 48.4708 50.3388 77.1200
|
| 38 |
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S 48.5179 50.2150 77.0527
|
| 39 |
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S 48.5456 50.0849 77.1369
|
| 40 |
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S 48.5755 50.0856 77.1537
|
| 41 |
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S 48.5522 50.1327 77.3253
|
| 42 |
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S 48.6151 50.1711 77.5105
|
| 43 |
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S 48.6513 50.2228 77.5821
|
| 44 |
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S 48.6645 50.2447 77.6239
|
| 45 |
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S 48.7210 50.2976 77.6671
|
| 46 |
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S 48.7509 50.3439 77.7601
|
| 47 |
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S 48.7621 50.4251 77.7937
|
| 48 |
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S 48.8556 50.4015 77.7954
|
| 49 |
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S 48.8840 50.2810 77.9546
|
| 50 |
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S 48.9452 50.2153 78.1119
|
| 51 |
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S 49.0322 50.1780 78.2887
|
| 52 |
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S 49.0638 50.2140 78.3666
|
| 53 |
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S 49.0219 50.2351 78.3807
|
| 54 |
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S 48.9536 50.2060 78.4205
|
| 55 |
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S 48.8177 50.2519 78.5419
|
| 56 |
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S 48.6338 50.3918 78.5833
|
| 57 |
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S 48.6491 50.4405 78.6738
|
| 58 |
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S 48.6964 50.3632 78.7459
|
| 59 |
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S 48.7229 50.3131 78.8985
|
1tq4_ligand_native_319/MCpath33.xyz
ADDED
|
@@ -0,0 +1,91 @@
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| 1 |
+
89
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| 2 |
+
89
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| 3 |
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S 48.8046 50.1439 77.0084
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| 4 |
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S 48.8479 50.1052 76.9438
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| 5 |
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S 48.8378 50.0856 76.9040
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| 6 |
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S 48.7731 50.1145 76.8209
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| 7 |
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S 48.7745 50.1699 76.8038
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| 8 |
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S 48.7100 50.2107 76.8794
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| 9 |
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S 48.7468 50.2117 76.9009
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| 10 |
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S 48.8153 50.2563 76.9024
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| 11 |
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S 48.8377 50.2626 76.9313
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| 12 |
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S 48.8155 50.2830 77.0276
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| 13 |
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S 48.6962 50.2226 77.0486
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| 14 |
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S 48.7243 50.2470 76.9412
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| 15 |
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S 48.7624 50.1759 76.9371
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| 16 |
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S 48.8156 50.1286 76.9391
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| 17 |
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S 48.7768 50.0981 76.9241
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| 18 |
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S 48.7945 50.0947 76.8752
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| 19 |
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S 48.9359 50.1458 76.9214
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| 20 |
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S 48.9480 50.1303 77.0848
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| 21 |
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S 48.9137 50.1162 77.1917
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| 22 |
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S 48.8407 50.1040 77.2139
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| 23 |
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S 48.8430 50.1182 77.2171
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| 24 |
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S 48.7606 50.1614 77.2612
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| 25 |
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S 48.7165 50.2409 77.3039
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| 26 |
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S 48.7753 50.2120 77.2992
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| 27 |
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S 48.7102 50.1372 77.2428
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| 28 |
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S 48.5702 50.1934 77.1101
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| 29 |
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S 48.5036 50.3197 77.0470
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| 30 |
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S 48.4727 50.3326 76.9890
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| 31 |
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S 48.5083 50.4091 76.9679
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| 32 |
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S 48.4469 50.3439 77.0549
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| 33 |
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S 48.3828 50.3428 77.0581
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| 34 |
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S 48.4056 50.3757 77.0264
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| 35 |
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S 48.4241 50.3624 77.0461
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| 36 |
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S 48.4681 50.4405 77.1005
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| 37 |
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S 48.5284 50.5091 77.1341
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| 38 |
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S 48.5925 50.5645 77.2220
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| 39 |
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S 48.5940 50.5855 77.4033
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| 40 |
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S 48.5434 50.6290 77.5183
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| 41 |
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S 48.4680 50.6249 77.5323
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| 42 |
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S 48.4610 50.6503 77.6361
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| 43 |
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S 48.5946 50.6416 77.5950
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| 44 |
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S 48.6117 50.7414 77.6506
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| 45 |
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S 48.6025 50.8110 77.7038
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| 46 |
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S 48.5218 50.7134 77.7181
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| 47 |
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S 48.4927 50.6357 77.7197
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| 48 |
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S 48.5031 50.6116 77.6358
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| 49 |
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S 48.5432 50.5537 77.5873
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| 50 |
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S 48.5006 50.4930 77.5663
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| 51 |
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S 48.3690 50.5026 77.6597
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| 52 |
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S 48.4450 50.5414 77.6368
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| 53 |
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S 48.4188 50.5448 77.6478
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| 54 |
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S 48.3133 50.4460 77.6371
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| 55 |
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S 48.2245 50.3966 77.6565
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| 56 |
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S 48.3531 50.4295 77.6102
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| 57 |
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S 48.5037 50.4622 77.5346
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| 58 |
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S 48.5626 50.5166 77.5221
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| 59 |
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S 48.5877 50.5404 77.5345
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| 60 |
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S 48.6140 50.6774 77.6106
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| 61 |
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S 48.6955 50.6538 77.6884
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| 62 |
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S 48.6384 50.5836 77.7370
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| 63 |
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S 48.4846 50.4703 77.6635
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| 64 |
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S 48.3736 50.3034 77.5778
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| 65 |
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S 48.3652 50.3195 77.6194
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| 66 |
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S 48.3907 50.4481 77.6751
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| 67 |
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S 48.3682 50.4697 77.7153
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| 68 |
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S 48.3700 50.3965 77.6811
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| 69 |
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S 48.2751 50.3849 77.6847
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| 70 |
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S 48.2169 50.3950 77.6674
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| 71 |
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S 48.2179 50.3457 77.6368
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| 72 |
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S 48.3709 50.3047 77.5200
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| 73 |
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S 48.5144 50.2154 77.4814
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| 74 |
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S 48.5574 50.2125 77.3520
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| 75 |
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S 48.6494 50.3013 77.3215
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| 76 |
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S 48.7970 50.2306 77.3700
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| 77 |
+
S 48.8024 50.2425 77.3515
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| 78 |
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S 48.6863 50.3748 77.4714
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| 79 |
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S 48.6181 50.4625 77.4629
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| 80 |
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S 48.5069 50.5444 77.5026
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| 81 |
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S 48.4866 50.5500 77.5303
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| 82 |
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S 48.5619 50.5281 77.5644
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| 83 |
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S 48.6525 50.5594 77.6145
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| 84 |
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S 48.5905 50.5384 77.6263
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| 85 |
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S 48.5081 50.5162 77.5758
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| 86 |
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S 48.4163 50.5572 77.6393
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| 87 |
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S 48.3694 50.5691 77.7339
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| 88 |
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S 48.3635 50.4620 77.8703
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| 89 |
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S 48.4886 50.3149 78.1347
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| 90 |
+
S 48.6327 50.2424 78.5079
|
| 91 |
+
S 48.7288 50.2364 78.8995
|
1tq4_ligand_native_319/MCpath34.xyz
ADDED
|
@@ -0,0 +1,69 @@
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| 1 |
+
67
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| 2 |
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| 3 |
+
S 48.8639 50.4171 76.9318
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| 4 |
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S 48.8407 50.3998 76.8729
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| 5 |
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S 48.8169 50.3996 76.9180
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| 6 |
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S 48.7663 50.4094 76.9399
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| 7 |
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S 48.6451 50.3959 76.9726
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| 8 |
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S 48.5985 50.4856 76.9471
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| 9 |
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S 48.5877 50.4887 76.9233
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| 10 |
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S 48.6704 50.4329 76.9289
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| 11 |
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S 48.7063 50.3719 76.9064
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| 12 |
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S 48.7139 50.4221 77.0037
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| 13 |
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S 48.7208 50.4254 76.9821
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| 14 |
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S 48.7250 50.3611 76.9472
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| 15 |
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S 48.7293 50.3165 76.8832
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| 16 |
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S 48.7294 50.2533 76.9290
|
| 17 |
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S 48.7209 50.1207 76.9969
|
| 18 |
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S 48.7704 50.1365 77.0369
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| 19 |
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S 48.7975 50.2201 77.1014
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| 20 |
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S 48.8316 50.3752 77.1184
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| 21 |
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S 48.8430 50.5020 77.1146
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| 22 |
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S 48.8531 50.5803 77.0991
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| 23 |
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S 48.8755 50.6222 77.1064
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| 24 |
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S 48.8671 50.6263 77.2017
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| 25 |
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S 48.8743 50.5097 77.2371
|
| 26 |
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S 48.8622 50.4515 77.3347
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| 27 |
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S 48.8007 50.4410 77.2807
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| 28 |
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S 48.7697 50.4537 77.2194
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| 29 |
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S 48.7038 50.4629 77.2512
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| 30 |
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S 48.6242 50.5224 77.1682
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| 31 |
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S 48.6420 50.5949 77.0930
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| 32 |
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S 48.6925 50.5427 77.1389
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| 33 |
+
S 48.6338 50.5859 77.1799
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| 34 |
+
S 48.6381 50.6681 77.2464
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| 35 |
+
S 48.5845 50.6941 77.3080
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| 36 |
+
S 48.5533 50.6814 77.1825
|
| 37 |
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S 48.5896 50.5990 77.1728
|
| 38 |
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S 48.6185 50.4749 77.2678
|
| 39 |
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S 48.5587 50.4957 77.3299
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| 40 |
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S 48.5401 50.4999 77.3672
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| 41 |
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S 48.4706 50.5011 77.4509
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| 42 |
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S 48.4281 50.4491 77.4637
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| 43 |
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S 48.4236 50.3846 77.4983
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| 44 |
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S 48.4618 50.2569 77.4938
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| 45 |
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S 48.5196 50.2284 77.5627
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| 46 |
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S 48.5580 50.3209 77.6076
|
| 47 |
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S 48.5808 50.4149 77.6474
|
| 48 |
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S 48.5477 50.4643 77.6686
|
| 49 |
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S 48.5885 50.4409 77.6654
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| 50 |
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S 48.5257 50.2892 77.6976
|
| 51 |
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S 48.5208 50.2568 77.6521
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| 52 |
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S 48.5437 50.1771 77.7597
|
| 53 |
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S 48.5686 50.1283 77.7383
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| 54 |
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S 48.5593 50.1781 77.7622
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| 55 |
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S 48.5333 50.2888 77.7907
|
| 56 |
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S 48.4144 50.4023 77.8861
|
| 57 |
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S 48.2095 50.5002 77.9973
|
| 58 |
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S 48.0927 50.5087 78.2276
|
| 59 |
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S 47.9894 50.5639 78.3173
|
| 60 |
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S 47.9057 50.4678 78.3684
|
| 61 |
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S 47.9474 50.3762 78.4053
|
| 62 |
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S 47.9350 50.2555 78.4875
|
| 63 |
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S 47.8154 50.1744 78.3456
|
| 64 |
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S 47.6862 50.1035 78.2104
|
| 65 |
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S 47.6034 50.0382 78.2543
|
| 66 |
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S 47.5582 50.0236 78.3888
|
| 67 |
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S 47.5686 50.0899 78.5622
|
| 68 |
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S 47.5201 50.1572 78.7300
|
| 69 |
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S 47.5744 50.2215 78.8787
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1tq4_ligand_native_319/MCpath35.xyz
ADDED
|
@@ -0,0 +1,60 @@
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| 1 |
+
58
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| 2 |
+
58
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| 3 |
+
S 48.8864 50.2629 76.7479
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| 4 |
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S 48.9388 50.3122 76.8045
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| 5 |
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S 48.9539 50.3767 76.7997
|
| 6 |
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S 48.9560 50.3841 76.7562
|
| 7 |
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S 49.0381 50.3669 76.7089
|
| 8 |
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S 49.0119 50.3590 76.7711
|
| 9 |
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S 48.9515 50.3271 76.8354
|
| 10 |
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S 48.8784 50.3584 76.8912
|
| 11 |
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S 48.8115 50.2813 76.8895
|
| 12 |
+
S 48.7965 50.2399 76.8078
|
| 13 |
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S 48.8571 50.2586 76.7587
|
| 14 |
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S 48.8873 50.3127 76.7325
|
| 15 |
+
S 48.9110 50.3324 76.7857
|
| 16 |
+
S 48.8877 50.3389 76.9136
|
| 17 |
+
S 48.7820 50.3330 77.0679
|
| 18 |
+
S 48.8388 50.4310 77.1323
|
| 19 |
+
S 48.9205 50.4971 77.1660
|
| 20 |
+
S 48.9353 50.4602 77.1464
|
| 21 |
+
S 48.9535 50.3743 77.0500
|
| 22 |
+
S 49.0102 50.3441 76.9931
|
| 23 |
+
S 49.0528 50.2200 77.0174
|
| 24 |
+
S 48.9976 50.2808 77.1247
|
| 25 |
+
S 48.8349 50.3060 77.1442
|
| 26 |
+
S 48.6494 50.2600 77.1203
|
| 27 |
+
S 48.6952 50.2262 77.0131
|
| 28 |
+
S 48.7378 50.2108 76.9644
|
| 29 |
+
S 48.7083 50.1780 77.0060
|
| 30 |
+
S 48.7341 50.2222 77.0000
|
| 31 |
+
S 48.7480 50.2598 77.0150
|
| 32 |
+
S 48.6545 50.2897 77.0402
|
| 33 |
+
S 48.5716 50.2765 77.0363
|
| 34 |
+
S 48.5737 50.3257 77.1640
|
| 35 |
+
S 48.6030 50.3705 77.2459
|
| 36 |
+
S 48.6233 50.4577 77.3056
|
| 37 |
+
S 48.6317 50.5255 77.2413
|
| 38 |
+
S 48.6790 50.5570 77.2669
|
| 39 |
+
S 48.7052 50.5459 77.3346
|
| 40 |
+
S 48.6735 50.5703 77.3074
|
| 41 |
+
S 48.6112 50.5309 77.3094
|
| 42 |
+
S 48.4648 50.5268 77.4102
|
| 43 |
+
S 48.3732 50.5381 77.4814
|
| 44 |
+
S 48.3328 50.5519 77.6176
|
| 45 |
+
S 48.3570 50.4741 77.7568
|
| 46 |
+
S 48.4186 50.3614 77.8737
|
| 47 |
+
S 48.5155 50.2200 78.0660
|
| 48 |
+
S 48.6309 50.1048 78.2004
|
| 49 |
+
S 48.6777 49.9966 78.2883
|
| 50 |
+
S 48.7698 49.9964 78.3027
|
| 51 |
+
S 48.8606 49.9893 78.2945
|
| 52 |
+
S 48.7795 50.0068 78.4015
|
| 53 |
+
S 48.6833 50.0659 78.5091
|
| 54 |
+
S 48.6850 50.1140 78.5531
|
| 55 |
+
S 48.7069 50.1098 78.6376
|
| 56 |
+
S 48.7057 50.1860 78.7685
|
| 57 |
+
S 48.7765 50.2383 78.7656
|
| 58 |
+
S 48.8078 50.2068 78.7838
|
| 59 |
+
S 48.8956 50.1495 78.7607
|
| 60 |
+
S 48.9786 50.1556 78.7827
|
1tq4_ligand_native_319/MCpath36.xyz
ADDED
|
@@ -0,0 +1,51 @@
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| 1 |
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49
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| 32 |
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| 33 |
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1tq4_ligand_native_319/MCpath37.xyz
ADDED
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| 187 |
+
S 55.1475 49.3080 80.5279
|
| 188 |
+
S 55.2291 49.2688 80.5676
|
| 189 |
+
S 55.1710 49.1979 80.4014
|
| 190 |
+
S 55.1571 49.2334 80.3118
|
| 191 |
+
S 55.2129 49.3001 80.3354
|
| 192 |
+
S 55.2547 49.2880 80.2878
|
| 193 |
+
S 55.2952 49.1485 80.1973
|
| 194 |
+
S 55.2696 49.0910 80.1131
|
| 195 |
+
S 55.2127 49.0592 80.0137
|
| 196 |
+
S 55.1643 49.0632 79.9638
|
| 197 |
+
S 55.0887 49.0392 79.9837
|
| 198 |
+
S 55.0707 49.0370 80.0239
|
| 199 |
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S 54.9568 49.1484 80.0124
|
| 200 |
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S 54.8939 49.3090 80.0599
|
| 201 |
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S 54.8029 49.3898 80.1770
|
| 202 |
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S 54.7433 49.4164 80.2128
|
| 203 |
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S 54.7036 49.4860 80.3034
|
| 204 |
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S 54.6860 49.5273 80.4464
|
| 205 |
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S 54.6320 49.5782 80.5129
|
| 206 |
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S 54.5054 49.6274 80.5714
|
| 207 |
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S 54.5349 49.6885 80.5374
|
| 208 |
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S 54.6167 49.7158 80.4876
|
| 209 |
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S 54.6600 49.7999 80.4415
|
| 210 |
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S 54.6321 49.9138 80.4528
|
| 211 |
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|
| 212 |
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S 54.5660 50.4758 80.6448
|
| 213 |
+
S 54.6671 50.8663 80.6142
|
1tq4_ligand_native_319/MCpath38.xyz
ADDED
|
@@ -0,0 +1,63 @@
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| 1 |
+
61
|
| 2 |
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61
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| 3 |
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| 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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|
| 14 |
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S 48.6989 50.5129 77.0663
|
| 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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S 48.8545 50.2389 76.9616
|
| 22 |
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|
| 23 |
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S 48.8205 50.4162 77.1170
|
| 24 |
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S 48.8086 50.3836 77.0917
|
| 25 |
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S 48.7193 50.4540 77.0836
|
| 26 |
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S 48.6939 50.4081 77.1230
|
| 27 |
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S 48.6296 50.4478 77.1683
|
| 28 |
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S 48.5794 50.5005 77.1314
|
| 29 |
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S 48.5855 50.4185 77.2164
|
| 30 |
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S 48.6748 50.3925 77.2565
|
| 31 |
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S 48.5971 50.3468 77.3569
|
| 32 |
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S 48.5859 50.2773 77.4256
|
| 33 |
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S 48.5576 50.3210 77.5134
|
| 34 |
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S 48.4844 50.4188 77.5836
|
| 35 |
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S 48.3714 50.4875 77.5862
|
| 36 |
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S 48.2568 50.5109 77.6661
|
| 37 |
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S 48.2339 50.5572 77.6582
|
| 38 |
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S 48.2601 50.4854 77.6470
|
| 39 |
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S 48.2864 50.4228 77.6316
|
| 40 |
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S 48.3329 50.3286 77.6120
|
| 41 |
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S 48.3465 50.1853 77.4259
|
| 42 |
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|
| 43 |
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S 48.4436 50.3586 77.3932
|
| 44 |
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S 48.4679 50.3540 77.4933
|
| 45 |
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S 48.5067 50.2767 77.6094
|
| 46 |
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S 48.5300 50.3333 77.6757
|
| 47 |
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S 48.4948 50.4037 77.6106
|
| 48 |
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S 48.4648 50.3852 77.5144
|
| 49 |
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S 48.4226 50.4632 77.3970
|
| 50 |
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S 48.2879 50.5017 77.2616
|
| 51 |
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S 48.2803 50.5233 77.2073
|
| 52 |
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S 48.4111 50.5352 77.3311
|
| 53 |
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S 48.5043 50.5066 77.4660
|
| 54 |
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S 48.6590 50.5428 77.5182
|
| 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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|
1tq4_ligand_native_319/MCpath39.xyz
ADDED
|
@@ -0,0 +1,149 @@
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| 1 |
+
147
|
| 2 |
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147
|
| 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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| 10 |
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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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| 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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| 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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| 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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| 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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| 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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| 72 |
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| 74 |
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| 76 |
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| 77 |
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| 78 |
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| 81 |
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| 83 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 107 |
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| 108 |
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| 113 |
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| 114 |
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| 115 |
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|
| 116 |
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| 117 |
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| 118 |
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| 119 |
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| 122 |
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| 123 |
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| 124 |
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|
| 125 |
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|
| 126 |
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|
| 127 |
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|
| 128 |
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|
| 129 |
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|
| 130 |
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|
| 131 |
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|
| 132 |
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| 134 |
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|
| 135 |
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| 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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| 149 |
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S 55.0406 50.2435 79.5581
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1tq4_ligand_native_319/MCpath4.xyz
ADDED
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@@ -0,0 +1,53 @@
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51
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| 32 |
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| 33 |
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| 52 |
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| 53 |
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1tq4_ligand_native_319/MCpath40.xyz
ADDED
|
@@ -0,0 +1,365 @@
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| 1 |
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363
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1tq4_ligand_native_319/MCpath41.xyz
ADDED
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|
| 1 |
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80
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80
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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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| 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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S 48.7680 50.3230 77.2219
|
| 36 |
+
S 48.7243 50.3031 77.2199
|
| 37 |
+
S 48.6159 50.2766 77.2644
|
| 38 |
+
S 48.6195 50.2641 77.2775
|
| 39 |
+
S 48.6484 50.2331 77.2389
|
| 40 |
+
S 48.6907 50.3507 77.1858
|
| 41 |
+
S 48.7605 50.5339 77.2514
|
| 42 |
+
S 48.8315 50.5189 77.3715
|
| 43 |
+
S 48.7734 50.4997 77.5383
|
| 44 |
+
S 48.6272 50.4637 77.6224
|
| 45 |
+
S 48.5420 50.4992 77.6483
|
| 46 |
+
S 48.4040 50.4989 77.6774
|
| 47 |
+
S 48.4119 50.4525 77.6200
|
| 48 |
+
S 48.4381 50.3426 77.5212
|
| 49 |
+
S 48.4850 50.3736 77.4125
|
| 50 |
+
S 48.5045 50.4187 77.3227
|
| 51 |
+
S 48.5092 50.4171 77.2504
|
| 52 |
+
S 48.4968 50.4775 77.2529
|
| 53 |
+
S 48.4149 50.5741 77.2441
|
| 54 |
+
S 48.4043 50.6473 77.3386
|
| 55 |
+
S 48.4475 50.6178 77.4885
|
| 56 |
+
S 48.4045 50.5294 77.6157
|
| 57 |
+
S 48.3587 50.5268 77.6886
|
| 58 |
+
S 48.4202 50.5992 77.6799
|
| 59 |
+
S 48.5274 50.6207 77.6847
|
| 60 |
+
S 48.5681 50.5777 77.6716
|
| 61 |
+
S 48.5726 50.5566 77.5986
|
| 62 |
+
S 48.4426 50.5295 77.6326
|
| 63 |
+
S 48.3556 50.5981 77.6206
|
| 64 |
+
S 48.3306 50.6243 77.6417
|
| 65 |
+
S 48.4085 50.6369 77.6478
|
| 66 |
+
S 48.4930 50.6684 77.6264
|
| 67 |
+
S 48.5515 50.7015 77.6360
|
| 68 |
+
S 48.5446 50.7504 77.6274
|
| 69 |
+
S 48.6006 50.7296 77.6743
|
| 70 |
+
S 48.6968 50.6530 77.5491
|
| 71 |
+
S 48.6440 50.5895 77.5178
|
| 72 |
+
S 48.6526 50.4981 77.4187
|
| 73 |
+
S 48.5943 50.6529 77.4483
|
| 74 |
+
S 48.4648 50.6796 77.4723
|
| 75 |
+
S 48.4105 50.6635 77.4557
|
| 76 |
+
S 48.4434 50.6189 77.4209
|
| 77 |
+
S 48.4912 50.6314 77.5358
|
| 78 |
+
S 48.5129 50.6420 77.5596
|
| 79 |
+
S 48.4829 50.5679 77.7507
|
| 80 |
+
S 48.5210 50.5475 77.9497
|
| 81 |
+
S 48.6316 50.4977 78.3571
|
| 82 |
+
S 48.7641 50.3932 78.7731
|
1tq4_ligand_native_319/MCpath42.xyz
ADDED
|
@@ -0,0 +1,55 @@
|
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|
| 1 |
+
53
|
| 2 |
+
53
|
| 3 |
+
S 48.8564 50.4358 76.8883
|
| 4 |
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S 48.8405 50.4240 76.8708
|
| 5 |
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S 48.8473 50.3448 76.8716
|
| 6 |
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S 48.7834 50.3292 76.9447
|
| 7 |
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S 48.8086 50.3936 76.8875
|
| 8 |
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S 48.7804 50.4410 76.9306
|
| 9 |
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S 48.7190 50.4587 76.9995
|
| 10 |
+
S 48.7047 50.4373 77.1453
|
| 11 |
+
S 48.7278 50.4703 77.2166
|
| 12 |
+
S 48.7410 50.4477 77.2690
|
| 13 |
+
S 48.7431 50.5367 77.0791
|
| 14 |
+
S 48.6877 50.5997 76.9249
|
| 15 |
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S 48.6530 50.5907 76.9819
|
| 16 |
+
S 48.7050 50.5612 77.0499
|
| 17 |
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S 48.7921 50.5359 77.0723
|
| 18 |
+
S 48.8780 50.4682 77.1037
|
| 19 |
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S 48.9436 50.4052 77.0678
|
| 20 |
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S 48.9811 50.3567 77.1076
|
| 21 |
+
S 49.0006 50.3364 77.1438
|
| 22 |
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S 49.0906 50.3254 77.0889
|
| 23 |
+
S 49.1890 50.3636 77.1385
|
| 24 |
+
S 49.3414 50.4640 77.2151
|
| 25 |
+
S 49.4577 50.6760 77.3195
|
| 26 |
+
S 49.6306 50.7095 77.3060
|
| 27 |
+
S 49.7954 50.6693 77.2262
|
| 28 |
+
S 49.7861 50.7584 77.2121
|
| 29 |
+
S 49.7406 50.8181 77.2041
|
| 30 |
+
S 49.6950 50.6895 77.1815
|
| 31 |
+
S 49.7323 50.5533 77.1875
|
| 32 |
+
S 49.7373 50.4903 77.1950
|
| 33 |
+
S 49.7138 50.6032 77.1809
|
| 34 |
+
S 49.7336 50.7334 77.2155
|
| 35 |
+
S 49.7406 50.6634 77.2938
|
| 36 |
+
S 49.7647 50.5420 77.3679
|
| 37 |
+
S 49.7627 50.5648 77.4639
|
| 38 |
+
S 49.8036 50.5709 77.4606
|
| 39 |
+
S 49.7881 50.5884 77.4249
|
| 40 |
+
S 49.6099 50.5799 77.4400
|
| 41 |
+
S 49.5461 50.5231 77.5002
|
| 42 |
+
S 49.4950 50.5027 77.6006
|
| 43 |
+
S 49.4246 50.3726 77.6939
|
| 44 |
+
S 49.3995 50.4191 77.7429
|
| 45 |
+
S 49.3420 50.4492 77.6792
|
| 46 |
+
S 49.3105 50.5039 77.6078
|
| 47 |
+
S 49.3516 50.4622 77.5630
|
| 48 |
+
S 49.4022 50.5165 77.6368
|
| 49 |
+
S 49.6044 50.5028 77.7142
|
| 50 |
+
S 49.8563 50.4097 77.7339
|
| 51 |
+
S 49.8586 50.4020 77.9104
|
| 52 |
+
S 49.8463 50.4756 78.1054
|
| 53 |
+
S 49.8534 50.4990 78.3723
|
| 54 |
+
S 49.8025 50.4864 78.7009
|
| 55 |
+
S 49.7735 50.5169 79.0060
|
1tq4_ligand_native_319/MCpath43.xyz
ADDED
|
@@ -0,0 +1,71 @@
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|
| 1 |
+
69
|
| 2 |
+
69
|
| 3 |
+
S 48.7863 50.3208 76.9320
|
| 4 |
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S 48.7223 50.3541 76.9045
|
| 5 |
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|
| 6 |
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S 48.7387 50.3412 76.8284
|
| 7 |
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S 48.7457 50.3419 76.7968
|
| 8 |
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S 48.7711 50.3052 76.7553
|
| 9 |
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S 48.6419 50.3047 76.8447
|
| 10 |
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S 48.6088 50.3462 76.9187
|
| 11 |
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S 48.7021 50.2977 76.9137
|
| 12 |
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S 48.8008 50.2497 77.0015
|
| 13 |
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S 48.8368 50.1921 77.0695
|
| 14 |
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S 48.8253 50.0955 77.0281
|
| 15 |
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S 48.7941 50.1859 76.9086
|
| 16 |
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S 48.6797 50.2219 76.8767
|
| 17 |
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S 48.5733 50.2230 76.9158
|
| 18 |
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S 48.5976 50.2541 77.0035
|
| 19 |
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S 48.6170 50.3068 77.1229
|
| 20 |
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S 48.6282 50.4199 77.2306
|
| 21 |
+
S 48.6857 50.5239 77.2999
|
| 22 |
+
S 48.6714 50.5034 77.3108
|
| 23 |
+
S 48.6506 50.5102 77.2835
|
| 24 |
+
S 48.6761 50.5105 77.2955
|
| 25 |
+
S 48.6686 50.4964 77.2741
|
| 26 |
+
S 48.6929 50.4811 77.2158
|
| 27 |
+
S 48.7589 50.4338 77.1751
|
| 28 |
+
S 48.7153 50.3291 77.1480
|
| 29 |
+
S 48.7265 50.3174 77.1010
|
| 30 |
+
S 48.7459 50.3212 77.1809
|
| 31 |
+
S 48.7543 50.3279 77.2437
|
| 32 |
+
S 48.7278 50.4299 77.3484
|
| 33 |
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S 48.6983 50.5562 77.4226
|
| 34 |
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S 48.6566 50.5701 77.4787
|
| 35 |
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S 48.5878 50.4695 77.5777
|
| 36 |
+
S 48.5580 50.5129 77.5980
|
| 37 |
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S 48.5164 50.4711 77.6528
|
| 38 |
+
S 48.5655 50.3982 77.6586
|
| 39 |
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S 48.4946 50.3779 77.5788
|
| 40 |
+
S 48.4947 50.3471 77.6104
|
| 41 |
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S 48.4663 50.4046 77.6348
|
| 42 |
+
S 48.3490 50.4734 77.6105
|
| 43 |
+
S 48.3421 50.5762 77.5558
|
| 44 |
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S 48.4685 50.6619 77.5295
|
| 45 |
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S 48.5732 50.5556 77.5238
|
| 46 |
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S 48.6054 50.4757 77.5760
|
| 47 |
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S 48.6701 50.4266 77.5038
|
| 48 |
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S 48.5674 50.4166 77.3831
|
| 49 |
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S 48.4584 50.4443 77.3211
|
| 50 |
+
S 48.4105 50.4486 77.3653
|
| 51 |
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S 48.4634 50.4597 77.3960
|
| 52 |
+
S 48.5189 50.4392 77.3298
|
| 53 |
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S 48.4926 50.4213 77.3737
|
| 54 |
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S 48.4623 50.4238 77.4477
|
| 55 |
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S 48.3868 50.4070 77.3796
|
| 56 |
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S 48.3328 50.4429 77.2683
|
| 57 |
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S 48.2945 50.4858 77.2457
|
| 58 |
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S 48.2736 50.4904 77.3028
|
| 59 |
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S 48.3382 50.3804 77.3569
|
| 60 |
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S 48.4298 50.3135 77.4384
|
| 61 |
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S 48.4832 50.2689 77.4872
|
| 62 |
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S 48.4348 50.3011 77.5100
|
| 63 |
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S 48.3774 50.4734 77.5486
|
| 64 |
+
S 48.3362 50.6323 77.5313
|
| 65 |
+
S 48.3412 50.5906 77.5637
|
| 66 |
+
S 48.5446 50.5927 77.6050
|
| 67 |
+
S 48.6147 50.6664 77.6799
|
| 68 |
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S 48.6525 50.7023 77.7620
|
| 69 |
+
S 48.7324 50.6334 77.9862
|
| 70 |
+
S 48.8874 50.5962 78.3894
|
| 71 |
+
S 48.9803 50.5613 78.8248
|
1tq4_ligand_native_319/MCpath44.xyz
ADDED
|
@@ -0,0 +1,51 @@
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|
| 1 |
+
49
|
| 2 |
+
49
|
| 3 |
+
S 48.9738 50.2658 76.6815
|
| 4 |
+
S 49.0174 50.2980 76.6956
|
| 5 |
+
S 49.0898 50.3318 76.7221
|
| 6 |
+
S 49.1211 50.3789 76.7991
|
| 7 |
+
S 49.0946 50.4414 76.8230
|
| 8 |
+
S 49.0215 50.5191 76.8143
|
| 9 |
+
S 48.9618 50.4433 76.8393
|
| 10 |
+
S 48.9713 50.4043 76.8768
|
| 11 |
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S 48.9239 50.3690 76.8777
|
| 12 |
+
S 48.9700 50.3535 76.9070
|
| 13 |
+
S 49.0810 50.3355 76.8969
|
| 14 |
+
S 49.0739 50.2624 76.8155
|
| 15 |
+
S 49.0203 50.2319 76.7789
|
| 16 |
+
S 48.9617 50.3163 76.7970
|
| 17 |
+
S 48.9225 50.3607 76.7253
|
| 18 |
+
S 48.8473 50.3996 76.7490
|
| 19 |
+
S 48.8481 50.4318 76.8970
|
| 20 |
+
S 48.8757 50.4002 77.0056
|
| 21 |
+
S 48.8021 50.3529 77.0881
|
| 22 |
+
S 48.7595 50.2781 77.1701
|
| 23 |
+
S 48.7053 50.1469 77.1482
|
| 24 |
+
S 48.7006 50.0558 77.1253
|
| 25 |
+
S 48.6734 50.1409 77.0941
|
| 26 |
+
S 48.6777 50.2158 77.1416
|
| 27 |
+
S 48.5622 50.2427 77.2018
|
| 28 |
+
S 48.4636 50.2169 77.2340
|
| 29 |
+
S 48.4319 50.2345 77.3017
|
| 30 |
+
S 48.5346 50.2953 77.3793
|
| 31 |
+
S 48.6643 50.2025 77.5067
|
| 32 |
+
S 48.7174 50.0932 77.6336
|
| 33 |
+
S 48.6944 50.1053 77.7229
|
| 34 |
+
S 48.6019 50.2242 77.7196
|
| 35 |
+
S 48.3222 50.2822 77.6409
|
| 36 |
+
S 48.2425 50.4008 77.6199
|
| 37 |
+
S 48.4226 50.4586 77.6562
|
| 38 |
+
S 48.4970 50.5864 77.7143
|
| 39 |
+
S 48.5329 50.5266 77.7029
|
| 40 |
+
S 48.5217 50.5154 77.7442
|
| 41 |
+
S 48.4769 50.4855 77.8073
|
| 42 |
+
S 48.4160 50.5047 77.8665
|
| 43 |
+
S 48.3731 50.5096 77.8372
|
| 44 |
+
S 48.3569 50.4664 77.8844
|
| 45 |
+
S 48.3774 50.3864 77.9735
|
| 46 |
+
S 48.5535 50.3479 78.0500
|
| 47 |
+
S 48.6923 50.2981 78.1577
|
| 48 |
+
S 48.8144 50.2470 78.2780
|
| 49 |
+
S 48.8920 50.2275 78.4647
|
| 50 |
+
S 48.8574 50.2485 78.6749
|
| 51 |
+
S 48.8019 50.2835 78.8425
|
1tq4_ligand_native_319/MCpath45.xyz
ADDED
|
@@ -0,0 +1,126 @@
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|
| 1 |
+
124
|
| 2 |
+
124
|
| 3 |
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S 48.8280 50.3546 76.9120
|
| 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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S 48.6842 50.3455 77.0887
|
| 13 |
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S 48.7547 50.3986 77.0863
|
| 14 |
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S 48.8404 50.3659 77.0852
|
| 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 48.6460 50.3006 77.0360
|
| 24 |
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S 48.6106 50.3673 76.9669
|
| 25 |
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S 48.5448 50.3652 76.8950
|
| 26 |
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S 48.4722 50.3410 76.9501
|
| 27 |
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S 48.4245 50.3050 77.0331
|
| 28 |
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| 29 |
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S 48.3725 50.3078 77.1775
|
| 30 |
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|
| 31 |
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S 48.5152 50.1176 77.1745
|
| 32 |
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S 48.6134 50.1553 77.1458
|
| 33 |
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S 48.6842 50.2584 77.2588
|
| 34 |
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S 48.7038 50.5000 77.3567
|
| 35 |
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S 48.6742 50.6083 77.3874
|
| 36 |
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S 48.5846 50.6520 77.4221
|
| 37 |
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S 48.5815 50.6797 77.3721
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| 38 |
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S 48.5813 50.6522 77.4286
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| 39 |
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S 48.5490 50.5489 77.4361
|
| 40 |
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S 48.5279 50.5423 77.5398
|
| 41 |
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S 48.6119 50.5199 77.6474
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| 42 |
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S 48.7157 50.4709 77.7305
|
| 43 |
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S 48.7294 50.4570 77.6459
|
| 44 |
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S 48.7378 50.4336 77.5909
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| 45 |
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S 48.7684 50.4867 77.6286
|
| 46 |
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S 48.6368 50.4587 77.7114
|
| 47 |
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S 48.5782 50.5340 77.7742
|
| 48 |
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S 48.5534 50.4806 77.8537
|
| 49 |
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S 48.5930 50.3761 77.8865
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| 50 |
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S 48.7741 50.3410 77.9388
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| 51 |
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S 48.9862 50.3499 77.9944
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| 52 |
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S 49.0786 50.3681 78.1479
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| 53 |
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S 49.2135 50.4234 78.3159
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| 54 |
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S 49.3699 50.4287 78.3790
|
| 55 |
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S 49.6305 50.4185 78.3746
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| 56 |
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S 49.9224 50.4288 78.5570
|
| 57 |
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S 50.2370 50.4499 78.7680
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| 58 |
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S 50.5042 50.4753 78.8078
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| 59 |
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S 50.5645 50.4755 78.8568
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| 60 |
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S 50.6148 50.5065 78.8928
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| 61 |
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S 50.6527 50.4451 78.8507
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| 62 |
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S 50.5277 50.2434 78.8083
|
| 63 |
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S 50.3973 50.1121 78.7931
|
| 64 |
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S 50.4261 50.0730 78.6900
|
| 65 |
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S 50.4530 50.0134 78.6368
|
| 66 |
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S 50.5396 50.1464 78.6235
|
| 67 |
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S 50.6845 50.3246 78.6492
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| 68 |
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S 50.8077 50.4161 78.7384
|
| 69 |
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S 50.8980 50.4562 78.7263
|
| 70 |
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S 51.0435 50.5486 78.6932
|
| 71 |
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S 51.1633 50.6135 78.6454
|
| 72 |
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S 51.2315 50.5262 78.6920
|
| 73 |
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S 51.3519 50.4641 78.6111
|
| 74 |
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S 51.4311 50.4089 78.5794
|
| 75 |
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S 51.5098 50.4116 78.5597
|
| 76 |
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S 51.5371 50.4225 78.5436
|
| 77 |
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S 51.6116 50.4503 78.5365
|
| 78 |
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S 51.6836 50.4533 78.5701
|
| 79 |
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S 51.7673 50.5015 78.4711
|
| 80 |
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S 51.9442 50.5262 78.3165
|
| 81 |
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S 52.0978 50.5868 78.3269
|
| 82 |
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S 52.1960 50.5442 78.4318
|
| 83 |
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S 52.2659 50.5628 78.5785
|
| 84 |
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S 52.3676 50.4986 78.6255
|
| 85 |
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S 52.4056 50.4529 78.6639
|
| 86 |
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S 52.4020 50.4776 78.6933
|
| 87 |
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S 52.3904 50.5243 78.7351
|
| 88 |
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S 52.3732 50.5499 78.9212
|
| 89 |
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S 52.4128 50.6403 79.1122
|
| 90 |
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S 52.4987 50.7238 79.2574
|
| 91 |
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S 52.5312 50.6819 79.4918
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| 92 |
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S 52.6280 50.6515 79.6048
|
| 93 |
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S 52.7925 50.7690 79.6841
|
| 94 |
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S 52.9243 50.8232 79.7577
|
| 95 |
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S 52.9119 50.7701 79.8000
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| 96 |
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S 52.7977 50.6811 79.7784
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| 97 |
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S 52.7629 50.6224 79.7571
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| 98 |
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S 52.7659 50.6549 79.7714
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| 99 |
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S 52.8290 50.6836 79.7569
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| 100 |
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S 52.9070 50.6728 79.8056
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| 101 |
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S 52.9135 50.7088 79.9161
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| 102 |
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S 52.9210 50.7696 80.0261
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| 103 |
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S 52.9548 50.7674 80.0595
|
| 104 |
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S 52.9505 50.7093 80.0732
|
| 105 |
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S 52.9156 50.6392 80.1584
|
| 106 |
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S 52.8041 50.5445 80.2523
|
| 107 |
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S 52.6273 50.5050 80.3686
|
| 108 |
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S 52.5469 50.4460 80.4996
|
| 109 |
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S 52.5027 50.4138 80.6622
|
| 110 |
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S 52.4904 50.2932 80.7196
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| 111 |
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S 52.4888 50.2292 80.7520
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| 112 |
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S 52.5171 50.1792 80.7476
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| 113 |
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S 52.5561 50.1171 80.8268
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| 114 |
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S 52.6201 50.0486 80.8777
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| 115 |
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S 52.6650 50.0820 80.8691
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| 116 |
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S 52.8041 50.1871 80.9179
|
| 117 |
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S 52.7607 50.2974 80.9860
|
| 118 |
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S 52.6856 50.2912 81.0405
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| 119 |
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S 52.7216 50.3290 80.9978
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| 120 |
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S 52.8873 50.4037 81.0855
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| 121 |
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S 53.0061 50.4264 81.1332
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| 122 |
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| 123 |
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| 124 |
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| 125 |
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| 126 |
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S 52.6126 50.4271 81.7397
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1tq4_ligand_native_319/MCpath46.xyz
ADDED
|
@@ -0,0 +1,174 @@
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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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|
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|
| 1 |
+
172
|
| 2 |
+
172
|
| 3 |
+
S 48.8585 50.3255 76.9105
|
| 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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| 14 |
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| 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 48.6891 50.1930 76.5710
|
| 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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| 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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| 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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S 48.6091 50.5853 76.3805
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| 51 |
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S 48.6548 50.4902 76.3714
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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S 48.4173 50.3393 76.3451
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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 48.7399 50.5436 76.4739
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| 61 |
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S 48.6359 50.5985 76.3584
|
| 62 |
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S 48.6091 50.5814 76.3310
|
| 63 |
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S 48.6324 50.5595 76.3863
|
| 64 |
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S 48.6663 50.6040 76.4499
|
| 65 |
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S 48.7037 50.6263 76.4139
|
| 66 |
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S 48.6964 50.5531 76.4269
|
| 67 |
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S 48.6562 50.4033 76.4964
|
| 68 |
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S 48.5708 50.3325 76.4559
|
| 69 |
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S 48.5290 50.2842 76.3966
|
| 70 |
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S 48.5001 50.2644 76.3854
|
| 71 |
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S 48.4643 50.3397 76.4193
|
| 72 |
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S 48.4827 50.3446 76.4755
|
| 73 |
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S 48.5723 50.2982 76.4099
|
| 74 |
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S 48.5732 50.3332 76.3851
|
| 75 |
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S 48.5106 50.3593 76.4085
|
| 76 |
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S 48.4508 50.2540 76.3937
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| 77 |
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S 48.3315 50.2534 76.4724
|
| 78 |
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S 48.3140 50.2443 76.6074
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| 79 |
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S 48.3488 50.1495 76.6569
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| 80 |
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S 48.4296 50.0979 76.7092
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| 81 |
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S 48.5105 50.0419 76.7466
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| 82 |
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S 48.5610 50.0179 76.6769
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| 83 |
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S 48.5091 50.2232 76.7166
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| 84 |
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S 48.4154 50.4252 76.5992
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| 85 |
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S 48.3588 50.4859 76.4788
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| 86 |
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S 48.3812 50.4975 76.4561
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| 87 |
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S 48.3603 50.4280 76.4680
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| 88 |
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S 48.3445 50.3726 76.3853
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| 89 |
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| 90 |
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| 91 |
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S 48.2808 50.4323 76.4586
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| 92 |
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S 48.3507 50.4627 76.4442
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| 93 |
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S 48.3690 50.5451 76.4261
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| 94 |
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S 48.5032 50.6433 76.4635
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| 95 |
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S 48.5358 50.6823 76.4565
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| 96 |
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S 48.5287 50.7011 76.4759
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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S 48.2587 50.6776 76.5038
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| 106 |
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| 107 |
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S 48.2502 50.5963 76.5524
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| 108 |
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S 48.2749 50.5294 76.5531
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| 109 |
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S 48.2699 50.5104 76.5211
|
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ADDED
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|
| 153 |
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| 154 |
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|
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| 192 |
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| 252 |
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| 253 |
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| 254 |
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|
| 255 |
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|
| 256 |
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|
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|
| 260 |
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|
| 261 |
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|
| 262 |
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|
| 263 |
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|
| 264 |
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|
| 265 |
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|
| 266 |
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|
| 267 |
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| 271 |
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| 272 |
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| 273 |
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| 274 |
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|
| 275 |
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|
| 276 |
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|
| 277 |
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| 279 |
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|
| 280 |
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|
| 281 |
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|
1tq4_ligand_native_319/MCpath48.xyz
ADDED
|
@@ -0,0 +1,56 @@
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| 1 |
+
54
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+
54
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|
| 14 |
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|
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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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|
| 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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|
| 39 |
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|
| 40 |
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S 48.9457 50.4571 77.6434
|
| 41 |
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S 48.7121 50.3276 77.5620
|
| 42 |
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|
| 43 |
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|
| 44 |
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S 48.3401 50.3624 77.4388
|
| 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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|
1tq4_ligand_native_319/MCpath49.xyz
ADDED
|
@@ -0,0 +1,69 @@
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| 1 |
+
67
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| 2 |
+
67
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| 3 |
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|
| 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 48.5878 50.5640 76.5127
|
| 14 |
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|
| 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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S 48.7669 50.4438 76.5343
|
| 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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S 48.4349 50.2243 76.2133
|
| 27 |
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S 48.4501 50.1640 76.3847
|
| 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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|
| 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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|
| 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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|
1tq4_ligand_native_319/MCpath5.xyz
ADDED
|
@@ -0,0 +1,65 @@
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|
| 1 |
+
63
|
| 2 |
+
63
|
| 3 |
+
S 48.8576 50.3900 76.7982
|
| 4 |
+
S 48.8708 50.4211 76.7948
|
| 5 |
+
S 48.8711 50.3997 76.8404
|
| 6 |
+
S 48.9043 50.3542 76.8035
|
| 7 |
+
S 48.8970 50.2801 76.7684
|
| 8 |
+
S 48.8420 50.4038 76.7196
|
| 9 |
+
S 48.8104 50.4188 76.6609
|
| 10 |
+
S 48.7372 50.4184 76.7036
|
| 11 |
+
S 48.7652 50.4113 76.6899
|
| 12 |
+
S 48.6938 50.4462 76.6282
|
| 13 |
+
S 48.6007 50.5484 76.5598
|
| 14 |
+
S 48.5966 50.6375 76.5100
|
| 15 |
+
S 48.6721 50.6206 76.4763
|
| 16 |
+
S 48.6933 50.6627 76.5480
|
| 17 |
+
S 48.5985 50.6771 76.6000
|
| 18 |
+
S 48.5695 50.7340 76.5770
|
| 19 |
+
S 48.5117 50.8175 76.5701
|
| 20 |
+
S 48.5717 50.7304 76.6484
|
| 21 |
+
S 48.6284 50.6100 76.7643
|
| 22 |
+
S 48.6841 50.5933 76.7833
|
| 23 |
+
S 48.6844 50.5803 76.7855
|
| 24 |
+
S 48.5780 50.5473 76.8642
|
| 25 |
+
S 48.5476 50.3579 76.9258
|
| 26 |
+
S 48.5952 50.2125 77.0460
|
| 27 |
+
S 48.6099 50.1545 77.1741
|
| 28 |
+
S 48.6270 50.2611 77.2021
|
| 29 |
+
S 48.7058 50.2134 77.1443
|
| 30 |
+
S 48.7838 50.1703 77.1990
|
| 31 |
+
S 48.7698 50.1442 77.2372
|
| 32 |
+
S 48.7204 50.1205 77.1307
|
| 33 |
+
S 48.6994 50.2323 77.1102
|
| 34 |
+
S 48.7217 50.3092 77.1629
|
| 35 |
+
S 48.6703 50.2776 77.1894
|
| 36 |
+
S 48.6440 50.2933 77.2405
|
| 37 |
+
S 48.5650 50.3978 77.2623
|
| 38 |
+
S 48.5191 50.4317 77.3042
|
| 39 |
+
S 48.4483 50.4677 77.4584
|
| 40 |
+
S 48.4844 50.3726 77.4101
|
| 41 |
+
S 48.5387 50.3194 77.4121
|
| 42 |
+
S 48.5301 50.2846 77.4186
|
| 43 |
+
S 48.5537 50.3301 77.5464
|
| 44 |
+
S 48.5903 50.3805 77.6466
|
| 45 |
+
S 48.5888 50.4078 77.6566
|
| 46 |
+
S 48.5116 50.4192 77.6142
|
| 47 |
+
S 48.4793 50.4937 77.5564
|
| 48 |
+
S 48.4748 50.4605 77.5162
|
| 49 |
+
S 48.4801 50.3539 77.5049
|
| 50 |
+
S 48.5243 50.4070 77.5374
|
| 51 |
+
S 48.5956 50.4655 77.6128
|
| 52 |
+
S 48.5647 50.4773 77.7344
|
| 53 |
+
S 48.5714 50.4746 77.8691
|
| 54 |
+
S 48.5406 50.3531 78.0400
|
| 55 |
+
S 48.5868 50.1893 78.1614
|
| 56 |
+
S 48.6425 50.1233 78.3459
|
| 57 |
+
S 48.6217 50.1613 78.4760
|
| 58 |
+
S 48.5526 50.2031 78.5911
|
| 59 |
+
S 48.6225 50.1589 78.7037
|
| 60 |
+
S 48.6474 50.1846 78.7277
|
| 61 |
+
S 48.6661 50.2635 78.7437
|
| 62 |
+
S 48.8224 50.4089 78.7403
|
| 63 |
+
S 48.9127 50.4962 78.7710
|
| 64 |
+
S 48.9053 50.4280 78.7193
|
| 65 |
+
S 48.9214 50.3783 78.8250
|
1tq4_ligand_native_319/MCpath50.xyz
ADDED
|
@@ -0,0 +1,75 @@
|
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|
| 1 |
+
73
|
| 2 |
+
73
|
| 3 |
+
S 48.9189 50.3398 76.8338
|
| 4 |
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S 48.8831 50.2781 76.8266
|
| 5 |
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S 48.8597 50.1991 76.7678
|
| 6 |
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S 48.8852 50.1555 76.7565
|
| 7 |
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S 48.8937 50.1701 76.7627
|
| 8 |
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S 48.8552 50.2435 76.7782
|
| 9 |
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S 48.8326 50.2495 76.7342
|
| 10 |
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S 48.7686 50.2618 76.6972
|
| 11 |
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S 48.7863 50.2539 76.6318
|
| 12 |
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S 48.7712 50.2716 76.6123
|
| 13 |
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S 48.7250 50.3038 76.6432
|
| 14 |
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S 48.7256 50.3546 76.6079
|
| 15 |
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S 48.7546 50.3559 76.5643
|
| 16 |
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S 48.7999 50.4010 76.5573
|
| 17 |
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S 48.7710 50.4172 76.5774
|
| 18 |
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S 48.7873 50.3900 76.6176
|
| 19 |
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S 48.6802 50.3994 76.7479
|
| 20 |
+
S 48.6006 50.3993 76.7543
|
| 21 |
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S 48.5853 50.3534 76.6650
|
| 22 |
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S 48.5806 50.3756 76.5578
|
| 23 |
+
S 48.5604 50.3720 76.5862
|
| 24 |
+
S 48.5021 50.3505 76.6538
|
| 25 |
+
S 48.4326 50.3882 76.6526
|
| 26 |
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S 48.5655 50.4065 76.6389
|
| 27 |
+
S 48.7264 50.4943 76.6921
|
| 28 |
+
S 48.8235 50.5133 76.8050
|
| 29 |
+
S 48.7645 50.4630 76.9505
|
| 30 |
+
S 48.6295 50.4301 77.0852
|
| 31 |
+
S 48.5638 50.4087 77.1894
|
| 32 |
+
S 48.6292 50.2776 77.3455
|
| 33 |
+
S 48.6637 50.2430 77.4889
|
| 34 |
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S 48.4907 50.2057 77.6098
|
| 35 |
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S 48.4665 50.1608 77.6274
|
| 36 |
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S 48.4804 50.1476 77.7377
|
| 37 |
+
S 48.5467 50.1895 77.7957
|
| 38 |
+
S 48.5333 50.2032 77.6960
|
| 39 |
+
S 48.4829 50.2380 77.6005
|
| 40 |
+
S 48.4851 50.2917 77.5291
|
| 41 |
+
S 48.5994 50.2266 77.4581
|
| 42 |
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S 48.6814 50.1906 77.4379
|
| 43 |
+
S 48.7426 50.1789 77.4351
|
| 44 |
+
S 48.6788 50.2382 77.5215
|
| 45 |
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S 48.6766 50.3736 77.5414
|
| 46 |
+
S 48.6714 50.4126 77.4999
|
| 47 |
+
S 48.5468 50.4148 77.5322
|
| 48 |
+
S 48.4636 50.4764 77.5517
|
| 49 |
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S 48.4436 50.4659 77.5494
|
| 50 |
+
S 48.5526 50.4079 77.5916
|
| 51 |
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S 48.5757 50.2358 77.6246
|
| 52 |
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S 48.7123 50.1945 77.5833
|
| 53 |
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S 48.7791 50.2197 77.5792
|
| 54 |
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S 48.7888 50.2354 77.5235
|
| 55 |
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S 48.8677 50.3694 77.4345
|
| 56 |
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S 48.8543 50.4846 77.3406
|
| 57 |
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S 48.7743 50.5597 77.4717
|
| 58 |
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S 48.6889 50.6425 77.5983
|
| 59 |
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S 48.6707 50.6207 77.6962
|
| 60 |
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S 48.6385 50.6621 77.7371
|
| 61 |
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S 48.5695 50.6932 77.7620
|
| 62 |
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S 48.4620 50.6383 77.9056
|
| 63 |
+
S 48.6195 50.4702 78.0108
|
| 64 |
+
S 48.7539 50.2500 78.1237
|
| 65 |
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S 48.8758 50.2059 78.1382
|
| 66 |
+
S 48.9298 50.2522 78.2961
|
| 67 |
+
S 48.9403 50.3360 78.5294
|
| 68 |
+
S 48.8752 50.3720 78.7132
|
| 69 |
+
S 48.8207 50.3393 78.8188
|
| 70 |
+
S 48.8067 50.3265 78.7670
|
| 71 |
+
S 48.8237 50.3113 78.7904
|
| 72 |
+
S 48.8483 50.2720 78.7546
|
| 73 |
+
S 48.8863 50.2157 78.6858
|
| 74 |
+
S 48.9473 50.2478 78.7539
|
| 75 |
+
S 49.0144 50.2946 78.8042
|
1tq4_ligand_native_319/MCpath6.xyz
ADDED
|
@@ -0,0 +1,147 @@
|
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|
| 1 |
+
145
|
| 2 |
+
145
|
| 3 |
+
S 48.9469 50.1549 76.6457
|
| 4 |
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S 48.9593 50.1590 76.6090
|
| 5 |
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S 48.8916 50.1220 76.6961
|
| 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 48.6797 50.0524 76.6522
|
| 14 |
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S 48.6684 50.0543 76.5796
|
| 15 |
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S 48.7322 50.1305 76.5543
|
| 16 |
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S 48.7582 50.2499 76.6326
|
| 17 |
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S 48.7107 50.2937 76.6866
|
| 18 |
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S 48.7081 50.2706 76.6849
|
| 19 |
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S 48.6152 50.2646 76.6935
|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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S 48.4110 50.3238 76.5347
|
| 24 |
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S 48.4711 50.3497 76.5431
|
| 25 |
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S 48.6106 50.3806 76.4936
|
| 26 |
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S 48.6516 50.4456 76.5268
|
| 27 |
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S 48.6925 50.5569 76.5473
|
| 28 |
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S 48.6974 50.5811 76.5682
|
| 29 |
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S 48.6830 50.5189 76.5679
|
| 30 |
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S 48.6115 50.3772 76.5780
|
| 31 |
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S 48.5279 50.3710 76.6188
|
| 32 |
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S 48.5182 50.2411 76.6752
|
| 33 |
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S 48.5386 50.2543 76.5875
|
| 34 |
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S 48.5333 50.3201 76.4934
|
| 35 |
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S 48.5035 50.3642 76.5457
|
| 36 |
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S 48.5131 50.3837 76.5081
|
| 37 |
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S 48.3943 50.3710 76.4516
|
| 38 |
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S 48.3264 50.3524 76.3479
|
| 39 |
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S 48.3126 50.2846 76.4291
|
| 40 |
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S 48.3267 50.3595 76.4518
|
| 41 |
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S 48.3894 50.4201 76.4886
|
| 42 |
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S 48.4155 50.4241 76.5034
|
| 43 |
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S 48.5127 50.4852 76.4169
|
| 44 |
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S 48.6337 50.6001 76.4244
|
| 45 |
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S 48.6494 50.7201 76.4842
|
| 46 |
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S 48.6017 50.6937 76.5483
|
| 47 |
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S 48.5330 50.6516 76.5517
|
| 48 |
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S 48.4287 50.6998 76.5218
|
| 49 |
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S 48.3680 50.7295 76.5032
|
| 50 |
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S 48.3802 50.7246 76.4590
|
| 51 |
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S 48.3728 50.6833 76.4808
|
| 52 |
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S 48.4335 50.6450 76.4391
|
| 53 |
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S 48.5121 50.4943 76.3901
|
| 54 |
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S 48.5956 50.5389 76.3788
|
| 55 |
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S 48.6014 50.6241 76.4198
|
| 56 |
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S 48.5991 50.5360 76.4421
|
| 57 |
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S 48.6131 50.4492 76.3909
|
| 58 |
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S 48.5500 50.3804 76.3348
|
| 59 |
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S 48.4348 50.3860 76.3566
|
| 60 |
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S 48.3466 50.5090 76.4252
|
| 61 |
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S 48.3297 50.5065 76.4759
|
| 62 |
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S 48.3374 50.5155 76.4255
|
| 63 |
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S 48.3306 50.5244 76.3079
|
| 64 |
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S 48.2408 50.5597 76.3491
|
| 65 |
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S 48.2350 50.6321 76.3975
|
| 66 |
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S 48.2186 50.6700 76.3184
|
| 67 |
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S 48.1456 50.7439 76.2530
|
| 68 |
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S 48.1365 50.6347 76.2137
|
| 69 |
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S 48.3080 50.6603 76.3165
|
| 70 |
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S 48.4820 50.6863 76.3927
|
| 71 |
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S 48.5119 50.6295 76.3031
|
| 72 |
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S 48.4334 50.5641 76.2793
|
| 73 |
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S 48.4184 50.5401 76.2164
|
| 74 |
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S 48.4807 50.5160 76.2824
|
| 75 |
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S 48.5728 50.4466 76.3709
|
| 76 |
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S 48.6346 50.4655 76.4408
|
| 77 |
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S 48.5822 50.5516 76.5334
|
| 78 |
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S 48.5741 50.5446 76.5857
|
| 79 |
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S 48.4663 50.3901 76.5906
|
| 80 |
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S 48.4169 50.3286 76.5918
|
| 81 |
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S 48.4838 50.2820 76.5613
|
| 82 |
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S 48.5114 50.2037 76.5181
|
| 83 |
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S 48.5741 50.0447 76.5064
|
| 84 |
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S 48.5455 50.0279 76.5750
|
| 85 |
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S 48.4830 50.1996 76.6460
|
| 86 |
+
S 48.4534 50.3826 76.5079
|
| 87 |
+
S 48.4589 50.5507 76.3602
|
| 88 |
+
S 48.5065 50.5120 76.3531
|
| 89 |
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S 48.5611 50.4906 76.4163
|
| 90 |
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S 48.5061 50.5714 76.4201
|
| 91 |
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S 48.4197 50.5173 76.4046
|
| 92 |
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S 48.3671 50.5013 76.3544
|
| 93 |
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S 48.4162 50.5482 76.3193
|
| 94 |
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S 48.4685 50.5115 76.3150
|
| 95 |
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S 48.4624 50.4505 76.3435
|
| 96 |
+
S 48.4675 50.4359 76.4202
|
| 97 |
+
S 48.5393 50.5392 76.5012
|
| 98 |
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S 48.6619 50.5020 76.5199
|
| 99 |
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S 48.6811 50.3680 76.4777
|
| 100 |
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S 48.5933 50.3779 76.4383
|
| 101 |
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S 48.4854 50.5146 76.3563
|
| 102 |
+
S 48.4819 50.5111 76.2738
|
| 103 |
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S 48.4848 50.5555 76.3495
|
| 104 |
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S 48.4060 50.5379 76.4017
|
| 105 |
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S 48.2916 50.4672 76.3748
|
| 106 |
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S 48.2295 50.4355 76.3568
|
| 107 |
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S 48.1775 50.4007 76.3573
|
| 108 |
+
S 48.2028 50.3871 76.3680
|
| 109 |
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S 48.3240 50.4129 76.3982
|
| 110 |
+
S 48.4370 50.4806 76.4975
|
| 111 |
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S 48.4747 50.5745 76.5191
|
| 112 |
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S 48.4197 50.6611 76.5285
|
| 113 |
+
S 48.3623 50.7399 76.5831
|
| 114 |
+
S 48.3048 50.7300 76.5885
|
| 115 |
+
S 48.4525 50.7038 76.6174
|
| 116 |
+
S 48.5434 50.7094 76.6252
|
| 117 |
+
S 48.5654 50.7868 76.5081
|
| 118 |
+
S 48.5053 50.8029 76.4883
|
| 119 |
+
S 48.4551 50.9091 76.4783
|
| 120 |
+
S 48.4283 51.4278 76.5626
|
| 121 |
+
S 48.5426 52.0167 76.6489
|
| 122 |
+
S 48.7009 52.2807 76.7895
|
| 123 |
+
S 48.7761 52.3888 76.9938
|
| 124 |
+
S 48.7689 52.3542 77.1633
|
| 125 |
+
S 48.6561 52.2969 77.3288
|
| 126 |
+
S 48.7078 52.2946 77.4489
|
| 127 |
+
S 48.8065 52.1970 77.6066
|
| 128 |
+
S 48.9136 52.1268 77.6628
|
| 129 |
+
S 48.8235 52.1023 77.7910
|
| 130 |
+
S 48.7272 51.9927 77.7307
|
| 131 |
+
S 48.7256 51.9949 77.8020
|
| 132 |
+
S 48.7040 51.8809 77.9003
|
| 133 |
+
S 48.7006 51.6665 77.9099
|
| 134 |
+
S 48.6888 51.5160 78.0299
|
| 135 |
+
S 48.6610 51.4627 78.2179
|
| 136 |
+
S 48.6750 51.4214 78.3362
|
| 137 |
+
S 48.6800 51.3020 78.4964
|
| 138 |
+
S 48.7957 51.3127 78.6674
|
| 139 |
+
S 48.9422 51.3524 78.8014
|
| 140 |
+
S 49.0203 51.2553 78.7292
|
| 141 |
+
S 48.9625 51.1891 78.7769
|
| 142 |
+
S 49.0786 51.1261 78.7684
|
| 143 |
+
S 49.2833 51.1249 78.7498
|
| 144 |
+
S 49.5450 51.1040 78.7621
|
| 145 |
+
S 49.8156 51.0712 78.8373
|
| 146 |
+
S 49.9567 51.1058 78.7282
|
| 147 |
+
S 50.1201 51.1363 78.8049
|
1tq4_ligand_native_319/MCpath7.xyz
ADDED
|
@@ -0,0 +1,48 @@
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|
| 1 |
+
46
|
| 2 |
+
46
|
| 3 |
+
S 48.8409 50.1812 76.7814
|
| 4 |
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S 48.7592 50.2322 76.7478
|
| 5 |
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S 48.6757 50.1822 76.7002
|
| 6 |
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S 48.6166 50.1149 76.6448
|
| 7 |
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S 48.5936 50.0483 76.6226
|
| 8 |
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S 48.5421 50.0261 76.6430
|
| 9 |
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S 48.5351 50.0628 76.7595
|
| 10 |
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S 48.6302 50.1296 76.8372
|
| 11 |
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S 48.6418 50.2355 76.8783
|
| 12 |
+
S 48.6555 50.3114 76.8962
|
| 13 |
+
S 48.6345 50.3439 76.8979
|
| 14 |
+
S 48.6570 50.3405 76.9016
|
| 15 |
+
S 48.7604 50.2968 76.9900
|
| 16 |
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S 48.8164 50.3028 77.1090
|
| 17 |
+
S 48.8648 50.3079 77.1691
|
| 18 |
+
S 48.8952 50.3365 77.1968
|
| 19 |
+
S 48.9111 50.3522 77.1771
|
| 20 |
+
S 48.9450 50.4238 77.0300
|
| 21 |
+
S 48.9454 50.5073 77.0638
|
| 22 |
+
S 48.9190 50.5043 77.1074
|
| 23 |
+
S 48.8329 50.5471 77.1772
|
| 24 |
+
S 48.8137 50.6135 77.2710
|
| 25 |
+
S 48.8199 50.5892 77.3340
|
| 26 |
+
S 48.6884 50.5913 77.3397
|
| 27 |
+
S 48.6250 50.5411 77.3075
|
| 28 |
+
S 48.5702 50.5476 77.2852
|
| 29 |
+
S 48.5921 50.5625 77.3195
|
| 30 |
+
S 48.6203 50.5300 77.4145
|
| 31 |
+
S 48.6160 50.5391 77.4847
|
| 32 |
+
S 48.6293 50.4926 77.4977
|
| 33 |
+
S 48.6761 50.3830 77.5040
|
| 34 |
+
S 48.7310 50.4584 77.4557
|
| 35 |
+
S 48.6723 50.5576 77.4883
|
| 36 |
+
S 48.6328 50.5957 77.5376
|
| 37 |
+
S 48.5677 50.5217 77.5655
|
| 38 |
+
S 48.4474 50.4673 77.6290
|
| 39 |
+
S 48.4567 50.4754 77.6561
|
| 40 |
+
S 48.5536 50.4629 77.7009
|
| 41 |
+
S 48.6049 50.3259 77.7069
|
| 42 |
+
S 48.6376 50.2365 77.8188
|
| 43 |
+
S 48.7523 50.3374 77.9480
|
| 44 |
+
S 48.8108 50.2918 78.2056
|
| 45 |
+
S 48.8527 50.3384 78.4527
|
| 46 |
+
S 48.9719 50.4169 78.5842
|
| 47 |
+
S 49.0119 50.4934 78.7080
|
| 48 |
+
S 49.0326 50.5252 78.8339
|
1tq4_ligand_native_319/MCpath8.xyz
ADDED
|
@@ -0,0 +1,56 @@
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|
| 1 |
+
54
|
| 2 |
+
54
|
| 3 |
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|
| 4 |
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S 48.7177 50.1892 76.8167
|
| 5 |
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S 48.6629 50.1736 76.6997
|
| 6 |
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S 48.5963 50.2025 76.5956
|
| 7 |
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S 48.5335 50.1706 76.5961
|
| 8 |
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S 48.5252 50.1615 76.6491
|
| 9 |
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S 48.5965 50.2035 76.6912
|
| 10 |
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S 48.6927 50.2519 76.6853
|
| 11 |
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S 48.7844 50.3312 76.6663
|
| 12 |
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S 48.8040 50.3531 76.7600
|
| 13 |
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S 48.8326 50.3706 76.8681
|
| 14 |
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S 48.8170 50.3956 76.9523
|
| 15 |
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S 48.7101 50.3925 76.9487
|
| 16 |
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S 48.6426 50.3901 76.9281
|
| 17 |
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S 48.6025 50.2972 76.9101
|
| 18 |
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S 48.5634 50.1222 76.9078
|
| 19 |
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S 48.6356 50.0362 76.8683
|
| 20 |
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S 48.7225 49.9901 76.9063
|
| 21 |
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S 48.7210 50.0881 76.9509
|
| 22 |
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S 48.6070 50.2839 76.9152
|
| 23 |
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S 48.5530 50.3705 76.9451
|
| 24 |
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S 48.5874 50.4722 76.9748
|
| 25 |
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S 48.6914 50.4891 77.0788
|
| 26 |
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S 48.7792 50.4229 77.1652
|
| 27 |
+
S 48.7524 50.3664 77.1964
|
| 28 |
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S 48.7498 50.3708 77.1391
|
| 29 |
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S 48.8281 50.4600 77.0845
|
| 30 |
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S 48.9017 50.4961 77.0139
|
| 31 |
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S 48.9706 50.5061 76.9568
|
| 32 |
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S 48.9189 50.4804 76.9860
|
| 33 |
+
S 48.8316 50.4885 77.0452
|
| 34 |
+
S 48.7163 50.5808 77.0764
|
| 35 |
+
S 48.5626 50.6058 77.1285
|
| 36 |
+
S 48.4550 50.5117 77.1887
|
| 37 |
+
S 48.4622 50.4924 77.2959
|
| 38 |
+
S 48.4550 50.4934 77.4260
|
| 39 |
+
S 48.4528 50.4066 77.5893
|
| 40 |
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S 48.5622 50.3511 77.5225
|
| 41 |
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S 48.6859 50.3228 77.4594
|
| 42 |
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S 48.7390 50.3935 77.4770
|
| 43 |
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S 48.7394 50.4529 77.6247
|
| 44 |
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S 48.8572 50.4968 77.6098
|
| 45 |
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S 48.8701 50.4452 77.6196
|
| 46 |
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S 48.8466 50.4640 77.6548
|
| 47 |
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S 48.7964 50.4581 77.8790
|
| 48 |
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S 48.8031 50.4538 78.0386
|
| 49 |
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S 48.7678 50.3655 78.2179
|
| 50 |
+
S 48.7397 50.3365 78.4264
|
| 51 |
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S 48.7190 50.3524 78.4959
|
| 52 |
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S 48.7240 50.3230 78.5833
|
| 53 |
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S 48.7666 50.3239 78.5430
|
| 54 |
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S 48.7778 50.3376 78.5450
|
| 55 |
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S 48.7917 50.4366 78.6248
|
| 56 |
+
S 48.7874 50.5177 78.8155
|