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- .gitattributes +29 -0
- data/files/A000D/pocket_01.pdb +171 -0
- data/files/A000D/pocket_02.pdb +134 -0
- data/files/A000D/pocket_03.pdb +128 -0
- data/files/A000D/pocket_04.pdb +66 -0
- data/files/A000D/pocket_05.pdb +60 -0
- data/files/A000D/structure.pdb +0 -0
- data/files/A000G/trajectory.bin +3 -0
- data/files/A000W/trajectory.bin +3 -0
- data/files/A001F/trajectory.bin +3 -0
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- data/files/A002Q/clusters_00_screenshot_00.jpg +3 -0
- data/files/A002Q/clusters_00_screenshot_01.jpg +3 -0
- data/files/A002Q/clusters_00_screenshot_02.jpg +3 -0
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- data/files/A002Q/clusters_00_screenshot_09.jpg +3 -0
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- data/files/A002Q/clusters_00_screenshot_16.jpg +3 -0
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- data/files/A002Q/clusters_00_screenshot_19.jpg +3 -0
- data/files/A002Q/clusters_00_screenshot_21.jpg +3 -0
- data/files/A002Q/clusters_00_screenshot_23.jpg +3 -0
- data/files/A002Q/clusters_01_screenshot_01.jpg +3 -0
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- data/files/A002Q/clusters_01_screenshot_05.jpg +3 -0
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- data/files/A002Q/clusters_01_screenshot_09.jpg +3 -0
- data/files/A002Q/clusters_01_screenshot_10.jpg +3 -0
- data/files/A002Q/clusters_01_screenshot_11.jpg +3 -0
- data/files/A002Q/clusters_01_screenshot_12.jpg +3 -0
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- data/files/A002Q/clusters_01_screenshot_14.jpg +3 -0
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- data/files/A002Q/clusters_01_screenshot_18.jpg +3 -0
- data/files/A002Q/clusters_01_screenshot_19.jpg +3 -0
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- data/files/A002Q/pca_trajectory_04.bin +3 -0
- data/files/A002Q/pca_trajectory_05.bin +3 -0
.gitattributes
CHANGED
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data/files/A000D/pocket_01.pdb
ADDED
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@@ -0,0 +1,171 @@
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| 1 |
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ATOM 102 C PTH 1 66.24 53.75 21.49 0.00 0.00
|
| 103 |
+
ATOM 103 C PTH 1 66.24 53.75 22.49 0.00 0.00
|
| 104 |
+
ATOM 104 C PTH 1 66.24 53.75 23.49 0.00 0.00
|
| 105 |
+
ATOM 105 C PTH 1 66.24 53.75 24.49 0.00 0.00
|
| 106 |
+
ATOM 106 C PTH 1 66.24 54.75 18.49 0.00 0.00
|
| 107 |
+
ATOM 107 C PTH 1 66.24 54.75 19.49 0.00 0.00
|
| 108 |
+
ATOM 108 C PTH 1 66.24 54.75 20.49 0.00 0.00
|
| 109 |
+
ATOM 109 C PTH 1 66.24 54.75 21.49 0.00 0.00
|
| 110 |
+
ATOM 110 C PTH 1 66.24 54.75 22.49 0.00 0.00
|
| 111 |
+
ATOM 111 C PTH 1 66.24 54.75 23.49 0.00 0.00
|
| 112 |
+
ATOM 112 C PTH 1 66.24 54.75 24.49 0.00 0.00
|
| 113 |
+
ATOM 113 C PTH 1 66.24 55.75 18.49 0.00 0.00
|
| 114 |
+
ATOM 114 C PTH 1 66.24 55.75 19.49 0.00 0.00
|
| 115 |
+
ATOM 115 C PTH 1 66.24 55.75 20.49 0.00 0.00
|
| 116 |
+
ATOM 116 C PTH 1 66.24 55.75 21.49 0.00 0.00
|
| 117 |
+
ATOM 117 C PTH 1 66.24 55.75 22.49 0.00 0.00
|
| 118 |
+
ATOM 118 C PTH 1 66.24 55.75 23.49 0.00 0.00
|
| 119 |
+
ATOM 119 C PTH 1 66.24 55.75 24.49 0.00 0.00
|
| 120 |
+
ATOM 120 C PTH 1 66.24 56.75 19.49 0.00 0.00
|
| 121 |
+
ATOM 121 C PTH 1 66.24 56.75 20.49 0.00 0.00
|
| 122 |
+
ATOM 122 C PTH 1 66.24 56.75 21.49 0.00 0.00
|
| 123 |
+
ATOM 123 C PTH 1 66.24 56.75 22.49 0.00 0.00
|
| 124 |
+
ATOM 124 C PTH 1 66.24 56.75 23.49 0.00 0.00
|
| 125 |
+
ATOM 125 C PTH 1 66.24 56.75 24.49 0.00 0.00
|
| 126 |
+
ATOM 126 C PTH 1 67.24 52.75 18.49 0.00 0.00
|
| 127 |
+
ATOM 127 C PTH 1 67.24 52.75 19.49 0.00 0.00
|
| 128 |
+
ATOM 128 C PTH 1 67.24 52.75 20.49 0.00 0.00
|
| 129 |
+
ATOM 129 C PTH 1 67.24 52.75 21.49 0.00 0.00
|
| 130 |
+
ATOM 130 C PTH 1 67.24 52.75 22.49 0.00 0.00
|
| 131 |
+
ATOM 131 C PTH 1 67.24 52.75 23.49 0.00 0.00
|
| 132 |
+
ATOM 132 C PTH 1 67.24 52.75 24.49 0.00 0.00
|
| 133 |
+
ATOM 133 C PTH 1 67.24 53.75 18.49 0.00 0.00
|
| 134 |
+
ATOM 134 C PTH 1 67.24 53.75 19.49 0.00 0.00
|
| 135 |
+
ATOM 135 C PTH 1 67.24 53.75 20.49 0.00 0.00
|
| 136 |
+
ATOM 136 C PTH 1 67.24 53.75 21.49 0.00 0.00
|
| 137 |
+
ATOM 137 C PTH 1 67.24 53.75 22.49 0.00 0.00
|
| 138 |
+
ATOM 138 C PTH 1 67.24 53.75 23.49 0.00 0.00
|
| 139 |
+
ATOM 139 C PTH 1 67.24 53.75 24.49 0.00 0.00
|
| 140 |
+
ATOM 140 C PTH 1 67.24 54.75 20.49 0.00 0.00
|
| 141 |
+
ATOM 141 C PTH 1 67.24 54.75 21.49 0.00 0.00
|
| 142 |
+
ATOM 142 C PTH 1 67.24 54.75 22.49 0.00 0.00
|
| 143 |
+
ATOM 143 C PTH 1 67.24 54.75 23.49 0.00 0.00
|
| 144 |
+
ATOM 144 C PTH 1 67.24 54.75 24.49 0.00 0.00
|
| 145 |
+
ATOM 145 C PTH 1 67.24 55.75 20.49 0.00 0.00
|
| 146 |
+
ATOM 146 C PTH 1 67.24 55.75 21.49 0.00 0.00
|
| 147 |
+
ATOM 147 C PTH 1 67.24 55.75 22.49 0.00 0.00
|
| 148 |
+
ATOM 148 C PTH 1 67.24 55.75 23.49 0.00 0.00
|
| 149 |
+
ATOM 149 C PTH 1 67.24 55.75 24.49 0.00 0.00
|
| 150 |
+
ATOM 150 C PTH 1 67.24 56.75 20.49 0.00 0.00
|
| 151 |
+
ATOM 151 C PTH 1 67.24 56.75 21.49 0.00 0.00
|
| 152 |
+
ATOM 152 C PTH 1 67.24 56.75 22.49 0.00 0.00
|
| 153 |
+
ATOM 153 C PTH 1 67.24 56.75 23.49 0.00 0.00
|
| 154 |
+
ATOM 154 C PTH 1 67.24 56.75 24.49 0.00 0.00
|
| 155 |
+
ATOM 155 C PTH 1 68.24 52.75 22.49 0.00 0.00
|
| 156 |
+
ATOM 156 C PTH 1 68.24 53.75 21.49 0.00 0.00
|
| 157 |
+
ATOM 157 C PTH 1 68.24 53.75 22.49 0.00 0.00
|
| 158 |
+
ATOM 158 C PTH 1 68.24 53.75 23.49 0.00 0.00
|
| 159 |
+
ATOM 159 C PTH 1 68.24 53.75 24.49 0.00 0.00
|
| 160 |
+
ATOM 160 C PTH 1 68.24 54.75 21.49 0.00 0.00
|
| 161 |
+
ATOM 161 C PTH 1 68.24 54.75 22.49 0.00 0.00
|
| 162 |
+
ATOM 162 C PTH 1 68.24 54.75 23.49 0.00 0.00
|
| 163 |
+
ATOM 163 C PTH 1 68.24 54.75 24.49 0.00 0.00
|
| 164 |
+
ATOM 164 C PTH 1 68.24 55.75 21.49 0.00 0.00
|
| 165 |
+
ATOM 165 C PTH 1 68.24 55.75 22.49 0.00 0.00
|
| 166 |
+
ATOM 166 C PTH 1 68.24 55.75 23.49 0.00 0.00
|
| 167 |
+
ATOM 167 C PTH 1 68.24 55.75 24.49 0.00 0.00
|
| 168 |
+
ATOM 168 C PTH 1 68.24 56.75 22.49 0.00 0.00
|
| 169 |
+
ATOM 169 C PTH 1 68.24 56.75 23.49 0.00 0.00
|
| 170 |
+
ATOM 170 C PTH 1 69.24 55.75 22.49 0.00 0.00
|
| 171 |
+
ATOM 171 C PTH 1 69.24 55.75 23.49 0.00 0.00
|
data/files/A000D/pocket_02.pdb
ADDED
|
@@ -0,0 +1,134 @@
|
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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 |
+
ATOM 1 C PTH 1 48.24 59.75 24.49 0.00 0.00
|
| 2 |
+
ATOM 2 C PTH 1 48.24 59.75 25.49 0.00 0.00
|
| 3 |
+
ATOM 3 C PTH 1 48.24 59.75 26.49 0.00 0.00
|
| 4 |
+
ATOM 4 C PTH 1 48.24 60.75 23.49 0.00 0.00
|
| 5 |
+
ATOM 5 C PTH 1 48.24 60.75 24.49 0.00 0.00
|
| 6 |
+
ATOM 6 C PTH 1 48.24 60.75 25.49 0.00 0.00
|
| 7 |
+
ATOM 7 C PTH 1 48.24 60.75 26.49 0.00 0.00
|
| 8 |
+
ATOM 8 C PTH 1 48.24 60.75 27.49 0.00 0.00
|
| 9 |
+
ATOM 9 C PTH 1 48.24 61.75 23.49 0.00 0.00
|
| 10 |
+
ATOM 10 C PTH 1 48.24 61.75 24.49 0.00 0.00
|
| 11 |
+
ATOM 11 C PTH 1 48.24 61.75 25.49 0.00 0.00
|
| 12 |
+
ATOM 12 C PTH 1 48.24 61.75 26.49 0.00 0.00
|
| 13 |
+
ATOM 13 C PTH 1 48.24 61.75 27.49 0.00 0.00
|
| 14 |
+
ATOM 14 C PTH 1 48.24 61.75 28.49 0.00 0.00
|
| 15 |
+
ATOM 15 C PTH 1 48.24 62.75 24.49 0.00 0.00
|
| 16 |
+
ATOM 16 C PTH 1 48.24 62.75 25.49 0.00 0.00
|
| 17 |
+
ATOM 17 C PTH 1 48.24 62.75 26.49 0.00 0.00
|
| 18 |
+
ATOM 18 C PTH 1 48.24 62.75 27.49 0.00 0.00
|
| 19 |
+
ATOM 19 C PTH 1 48.24 62.75 28.49 0.00 0.00
|
| 20 |
+
ATOM 20 C PTH 1 48.24 63.75 25.49 0.00 0.00
|
| 21 |
+
ATOM 21 C PTH 1 48.24 63.75 26.49 0.00 0.00
|
| 22 |
+
ATOM 22 C PTH 1 48.24 63.75 27.49 0.00 0.00
|
| 23 |
+
ATOM 23 C PTH 1 48.24 63.75 28.49 0.00 0.00
|
| 24 |
+
ATOM 24 C PTH 1 49.24 59.75 22.49 0.00 0.00
|
| 25 |
+
ATOM 25 C PTH 1 49.24 59.75 23.49 0.00 0.00
|
| 26 |
+
ATOM 26 C PTH 1 49.24 59.75 24.49 0.00 0.00
|
| 27 |
+
ATOM 27 C PTH 1 49.24 59.75 25.49 0.00 0.00
|
| 28 |
+
ATOM 28 C PTH 1 49.24 59.75 26.49 0.00 0.00
|
| 29 |
+
ATOM 29 C PTH 1 49.24 59.75 27.49 0.00 0.00
|
| 30 |
+
ATOM 30 C PTH 1 49.24 60.75 22.49 0.00 0.00
|
| 31 |
+
ATOM 31 C PTH 1 49.24 60.75 23.49 0.00 0.00
|
| 32 |
+
ATOM 32 C PTH 1 49.24 60.75 24.49 0.00 0.00
|
| 33 |
+
ATOM 33 C PTH 1 49.24 60.75 25.49 0.00 0.00
|
| 34 |
+
ATOM 34 C PTH 1 49.24 60.75 26.49 0.00 0.00
|
| 35 |
+
ATOM 35 C PTH 1 49.24 60.75 27.49 0.00 0.00
|
| 36 |
+
ATOM 36 C PTH 1 49.24 60.75 28.49 0.00 0.00
|
| 37 |
+
ATOM 37 C PTH 1 49.24 61.75 23.49 0.00 0.00
|
| 38 |
+
ATOM 38 C PTH 1 49.24 61.75 24.49 0.00 0.00
|
| 39 |
+
ATOM 39 C PTH 1 49.24 61.75 25.49 0.00 0.00
|
| 40 |
+
ATOM 40 C PTH 1 49.24 61.75 26.49 0.00 0.00
|
| 41 |
+
ATOM 41 C PTH 1 49.24 61.75 27.49 0.00 0.00
|
| 42 |
+
ATOM 42 C PTH 1 49.24 61.75 28.49 0.00 0.00
|
| 43 |
+
ATOM 43 C PTH 1 49.24 62.75 23.49 0.00 0.00
|
| 44 |
+
ATOM 44 C PTH 1 49.24 62.75 24.49 0.00 0.00
|
| 45 |
+
ATOM 45 C PTH 1 49.24 62.75 25.49 0.00 0.00
|
| 46 |
+
ATOM 46 C PTH 1 49.24 62.75 26.49 0.00 0.00
|
| 47 |
+
ATOM 47 C PTH 1 49.24 62.75 27.49 0.00 0.00
|
| 48 |
+
ATOM 48 C PTH 1 49.24 62.75 28.49 0.00 0.00
|
| 49 |
+
ATOM 49 C PTH 1 49.24 63.75 25.49 0.00 0.00
|
| 50 |
+
ATOM 50 C PTH 1 49.24 63.75 26.49 0.00 0.00
|
| 51 |
+
ATOM 51 C PTH 1 49.24 63.75 27.49 0.00 0.00
|
| 52 |
+
ATOM 52 C PTH 1 49.24 63.75 28.49 0.00 0.00
|
| 53 |
+
ATOM 53 C PTH 1 50.24 59.75 23.49 0.00 0.00
|
| 54 |
+
ATOM 54 C PTH 1 50.24 59.75 24.49 0.00 0.00
|
| 55 |
+
ATOM 55 C PTH 1 50.24 59.75 25.49 0.00 0.00
|
| 56 |
+
ATOM 56 C PTH 1 50.24 59.75 26.49 0.00 0.00
|
| 57 |
+
ATOM 57 C PTH 1 50.24 59.75 27.49 0.00 0.00
|
| 58 |
+
ATOM 58 C PTH 1 50.24 60.75 22.49 0.00 0.00
|
| 59 |
+
ATOM 59 C PTH 1 50.24 60.75 23.49 0.00 0.00
|
| 60 |
+
ATOM 60 C PTH 1 50.24 60.75 24.49 0.00 0.00
|
| 61 |
+
ATOM 61 C PTH 1 50.24 60.75 25.49 0.00 0.00
|
| 62 |
+
ATOM 62 C PTH 1 50.24 60.75 26.49 0.00 0.00
|
| 63 |
+
ATOM 63 C PTH 1 50.24 60.75 27.49 0.00 0.00
|
| 64 |
+
ATOM 64 C PTH 1 50.24 60.75 28.49 0.00 0.00
|
| 65 |
+
ATOM 65 C PTH 1 50.24 61.75 22.49 0.00 0.00
|
| 66 |
+
ATOM 66 C PTH 1 50.24 61.75 23.49 0.00 0.00
|
| 67 |
+
ATOM 67 C PTH 1 50.24 61.75 24.49 0.00 0.00
|
| 68 |
+
ATOM 68 C PTH 1 50.24 61.75 25.49 0.00 0.00
|
| 69 |
+
ATOM 69 C PTH 1 50.24 61.75 26.49 0.00 0.00
|
| 70 |
+
ATOM 70 C PTH 1 50.24 61.75 27.49 0.00 0.00
|
| 71 |
+
ATOM 71 C PTH 1 50.24 61.75 28.49 0.00 0.00
|
| 72 |
+
ATOM 72 C PTH 1 50.24 62.75 23.49 0.00 0.00
|
| 73 |
+
ATOM 73 C PTH 1 50.24 62.75 24.49 0.00 0.00
|
| 74 |
+
ATOM 74 C PTH 1 50.24 62.75 25.49 0.00 0.00
|
| 75 |
+
ATOM 75 C PTH 1 50.24 62.75 26.49 0.00 0.00
|
| 76 |
+
ATOM 76 C PTH 1 50.24 62.75 27.49 0.00 0.00
|
| 77 |
+
ATOM 77 C PTH 1 50.24 62.75 28.49 0.00 0.00
|
| 78 |
+
ATOM 78 C PTH 1 50.24 63.75 25.49 0.00 0.00
|
| 79 |
+
ATOM 79 C PTH 1 50.24 63.75 26.49 0.00 0.00
|
| 80 |
+
ATOM 80 C PTH 1 50.24 63.75 27.49 0.00 0.00
|
| 81 |
+
ATOM 81 C PTH 1 50.24 63.75 28.49 0.00 0.00
|
| 82 |
+
ATOM 82 C PTH 1 50.24 64.75 27.49 0.00 0.00
|
| 83 |
+
ATOM 83 C PTH 1 50.24 64.75 28.49 0.00 0.00
|
| 84 |
+
ATOM 84 C PTH 1 51.24 59.75 23.49 0.00 0.00
|
| 85 |
+
ATOM 85 C PTH 1 51.24 59.75 24.49 0.00 0.00
|
| 86 |
+
ATOM 86 C PTH 1 51.24 59.75 25.49 0.00 0.00
|
| 87 |
+
ATOM 87 C PTH 1 51.24 59.75 26.49 0.00 0.00
|
| 88 |
+
ATOM 88 C PTH 1 51.24 59.75 27.49 0.00 0.00
|
| 89 |
+
ATOM 89 C PTH 1 51.24 60.75 23.49 0.00 0.00
|
| 90 |
+
ATOM 90 C PTH 1 51.24 60.75 24.49 0.00 0.00
|
| 91 |
+
ATOM 91 C PTH 1 51.24 60.75 25.49 0.00 0.00
|
| 92 |
+
ATOM 92 C PTH 1 51.24 60.75 26.49 0.00 0.00
|
| 93 |
+
ATOM 93 C PTH 1 51.24 60.75 27.49 0.00 0.00
|
| 94 |
+
ATOM 94 C PTH 1 51.24 60.75 28.49 0.00 0.00
|
| 95 |
+
ATOM 95 C PTH 1 51.24 61.75 23.49 0.00 0.00
|
| 96 |
+
ATOM 96 C PTH 1 51.24 61.75 24.49 0.00 0.00
|
| 97 |
+
ATOM 97 C PTH 1 51.24 61.75 25.49 0.00 0.00
|
| 98 |
+
ATOM 98 C PTH 1 51.24 61.75 26.49 0.00 0.00
|
| 99 |
+
ATOM 99 C PTH 1 51.24 61.75 27.49 0.00 0.00
|
| 100 |
+
ATOM 100 C PTH 1 51.24 61.75 28.49 0.00 0.00
|
| 101 |
+
ATOM 101 C PTH 1 51.24 62.75 23.49 0.00 0.00
|
| 102 |
+
ATOM 102 C PTH 1 51.24 62.75 24.49 0.00 0.00
|
| 103 |
+
ATOM 103 C PTH 1 51.24 62.75 25.49 0.00 0.00
|
| 104 |
+
ATOM 104 C PTH 1 51.24 62.75 26.49 0.00 0.00
|
| 105 |
+
ATOM 105 C PTH 1 51.24 62.75 27.49 0.00 0.00
|
| 106 |
+
ATOM 106 C PTH 1 51.24 62.75 28.49 0.00 0.00
|
| 107 |
+
ATOM 107 C PTH 1 51.24 63.75 25.49 0.00 0.00
|
| 108 |
+
ATOM 108 C PTH 1 51.24 63.75 26.49 0.00 0.00
|
| 109 |
+
ATOM 109 C PTH 1 51.24 63.75 27.49 0.00 0.00
|
| 110 |
+
ATOM 110 C PTH 1 51.24 63.75 28.49 0.00 0.00
|
| 111 |
+
ATOM 111 C PTH 1 51.24 64.75 27.49 0.00 0.00
|
| 112 |
+
ATOM 112 C PTH 1 51.24 64.75 28.49 0.00 0.00
|
| 113 |
+
ATOM 113 C PTH 1 52.24 59.75 24.49 0.00 0.00
|
| 114 |
+
ATOM 114 C PTH 1 52.24 59.75 25.49 0.00 0.00
|
| 115 |
+
ATOM 115 C PTH 1 52.24 59.75 26.49 0.00 0.00
|
| 116 |
+
ATOM 116 C PTH 1 52.24 59.75 27.49 0.00 0.00
|
| 117 |
+
ATOM 117 C PTH 1 52.24 60.75 24.49 0.00 0.00
|
| 118 |
+
ATOM 118 C PTH 1 52.24 60.75 25.49 0.00 0.00
|
| 119 |
+
ATOM 119 C PTH 1 52.24 60.75 26.49 0.00 0.00
|
| 120 |
+
ATOM 120 C PTH 1 52.24 60.75 27.49 0.00 0.00
|
| 121 |
+
ATOM 121 C PTH 1 52.24 60.75 28.49 0.00 0.00
|
| 122 |
+
ATOM 122 C PTH 1 52.24 61.75 24.49 0.00 0.00
|
| 123 |
+
ATOM 123 C PTH 1 52.24 61.75 25.49 0.00 0.00
|
| 124 |
+
ATOM 124 C PTH 1 52.24 61.75 26.49 0.00 0.00
|
| 125 |
+
ATOM 125 C PTH 1 52.24 61.75 27.49 0.00 0.00
|
| 126 |
+
ATOM 126 C PTH 1 52.24 61.75 28.49 0.00 0.00
|
| 127 |
+
ATOM 127 C PTH 1 52.24 62.75 26.49 0.00 0.00
|
| 128 |
+
ATOM 128 C PTH 1 52.24 62.75 27.49 0.00 0.00
|
| 129 |
+
ATOM 129 C PTH 1 52.24 62.75 28.49 0.00 0.00
|
| 130 |
+
ATOM 130 C PTH 1 53.24 59.75 25.49 0.00 0.00
|
| 131 |
+
ATOM 131 C PTH 1 53.24 59.75 26.49 0.00 0.00
|
| 132 |
+
ATOM 132 C PTH 1 53.24 59.75 27.49 0.00 0.00
|
| 133 |
+
ATOM 133 C PTH 1 53.24 60.75 24.49 0.00 0.00
|
| 134 |
+
ATOM 134 C PTH 1 53.24 60.75 25.49 0.00 0.00
|
data/files/A000D/pocket_03.pdb
ADDED
|
@@ -0,0 +1,128 @@
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
ATOM 1 C PTH 1 54.24 70.75 32.49 0.00 0.00
|
| 2 |
+
ATOM 2 C PTH 1 54.24 70.75 33.49 0.00 0.00
|
| 3 |
+
ATOM 3 C PTH 1 54.24 70.75 34.49 0.00 0.00
|
| 4 |
+
ATOM 4 C PTH 1 54.24 71.75 32.49 0.00 0.00
|
| 5 |
+
ATOM 5 C PTH 1 54.24 71.75 33.49 0.00 0.00
|
| 6 |
+
ATOM 6 C PTH 1 54.24 71.75 34.49 0.00 0.00
|
| 7 |
+
ATOM 7 C PTH 1 54.24 71.75 35.49 0.00 0.00
|
| 8 |
+
ATOM 8 C PTH 1 54.24 72.75 33.49 0.00 0.00
|
| 9 |
+
ATOM 9 C PTH 1 54.24 72.75 34.49 0.00 0.00
|
| 10 |
+
ATOM 10 C PTH 1 54.24 72.75 35.49 0.00 0.00
|
| 11 |
+
ATOM 11 C PTH 1 55.24 68.75 32.49 0.00 0.00
|
| 12 |
+
ATOM 12 C PTH 1 55.24 68.75 33.49 0.00 0.00
|
| 13 |
+
ATOM 13 C PTH 1 55.24 68.75 34.49 0.00 0.00
|
| 14 |
+
ATOM 14 C PTH 1 55.24 69.75 32.49 0.00 0.00
|
| 15 |
+
ATOM 15 C PTH 1 55.24 69.75 33.49 0.00 0.00
|
| 16 |
+
ATOM 16 C PTH 1 55.24 69.75 34.49 0.00 0.00
|
| 17 |
+
ATOM 17 C PTH 1 55.24 69.75 35.49 0.00 0.00
|
| 18 |
+
ATOM 18 C PTH 1 55.24 70.75 32.49 0.00 0.00
|
| 19 |
+
ATOM 19 C PTH 1 55.24 70.75 33.49 0.00 0.00
|
| 20 |
+
ATOM 20 C PTH 1 55.24 70.75 34.49 0.00 0.00
|
| 21 |
+
ATOM 21 C PTH 1 55.24 70.75 35.49 0.00 0.00
|
| 22 |
+
ATOM 22 C PTH 1 55.24 71.75 32.49 0.00 0.00
|
| 23 |
+
ATOM 23 C PTH 1 55.24 71.75 33.49 0.00 0.00
|
| 24 |
+
ATOM 24 C PTH 1 55.24 71.75 34.49 0.00 0.00
|
| 25 |
+
ATOM 25 C PTH 1 55.24 71.75 35.49 0.00 0.00
|
| 26 |
+
ATOM 26 C PTH 1 55.24 72.75 32.49 0.00 0.00
|
| 27 |
+
ATOM 27 C PTH 1 55.24 72.75 33.49 0.00 0.00
|
| 28 |
+
ATOM 28 C PTH 1 55.24 72.75 34.49 0.00 0.00
|
| 29 |
+
ATOM 29 C PTH 1 55.24 72.75 35.49 0.00 0.00
|
| 30 |
+
ATOM 30 C PTH 1 55.24 73.75 35.49 0.00 0.00
|
| 31 |
+
ATOM 31 C PTH 1 56.24 68.75 32.49 0.00 0.00
|
| 32 |
+
ATOM 32 C PTH 1 56.24 68.75 33.49 0.00 0.00
|
| 33 |
+
ATOM 33 C PTH 1 56.24 68.75 34.49 0.00 0.00
|
| 34 |
+
ATOM 34 C PTH 1 56.24 69.75 32.49 0.00 0.00
|
| 35 |
+
ATOM 35 C PTH 1 56.24 69.75 33.49 0.00 0.00
|
| 36 |
+
ATOM 36 C PTH 1 56.24 69.75 34.49 0.00 0.00
|
| 37 |
+
ATOM 37 C PTH 1 56.24 69.75 35.49 0.00 0.00
|
| 38 |
+
ATOM 38 C PTH 1 56.24 70.75 32.49 0.00 0.00
|
| 39 |
+
ATOM 39 C PTH 1 56.24 70.75 33.49 0.00 0.00
|
| 40 |
+
ATOM 40 C PTH 1 56.24 70.75 34.49 0.00 0.00
|
| 41 |
+
ATOM 41 C PTH 1 56.24 70.75 35.49 0.00 0.00
|
| 42 |
+
ATOM 42 C PTH 1 56.24 70.75 36.49 0.00 0.00
|
| 43 |
+
ATOM 43 C PTH 1 56.24 71.75 32.49 0.00 0.00
|
| 44 |
+
ATOM 44 C PTH 1 56.24 71.75 33.49 0.00 0.00
|
| 45 |
+
ATOM 45 C PTH 1 56.24 71.75 34.49 0.00 0.00
|
| 46 |
+
ATOM 46 C PTH 1 56.24 71.75 35.49 0.00 0.00
|
| 47 |
+
ATOM 47 C PTH 1 56.24 71.75 36.49 0.00 0.00
|
| 48 |
+
ATOM 48 C PTH 1 56.24 72.75 32.49 0.00 0.00
|
| 49 |
+
ATOM 49 C PTH 1 56.24 72.75 33.49 0.00 0.00
|
| 50 |
+
ATOM 50 C PTH 1 56.24 72.75 34.49 0.00 0.00
|
| 51 |
+
ATOM 51 C PTH 1 56.24 72.75 35.49 0.00 0.00
|
| 52 |
+
ATOM 52 C PTH 1 56.24 72.75 36.49 0.00 0.00
|
| 53 |
+
ATOM 53 C PTH 1 56.24 73.75 33.49 0.00 0.00
|
| 54 |
+
ATOM 54 C PTH 1 56.24 73.75 34.49 0.00 0.00
|
| 55 |
+
ATOM 55 C PTH 1 56.24 73.75 35.49 0.00 0.00
|
| 56 |
+
ATOM 56 C PTH 1 57.24 68.75 32.49 0.00 0.00
|
| 57 |
+
ATOM 57 C PTH 1 57.24 68.75 33.49 0.00 0.00
|
| 58 |
+
ATOM 58 C PTH 1 57.24 68.75 34.49 0.00 0.00
|
| 59 |
+
ATOM 59 C PTH 1 57.24 69.75 32.49 0.00 0.00
|
| 60 |
+
ATOM 60 C PTH 1 57.24 69.75 33.49 0.00 0.00
|
| 61 |
+
ATOM 61 C PTH 1 57.24 69.75 34.49 0.00 0.00
|
| 62 |
+
ATOM 62 C PTH 1 57.24 69.75 35.49 0.00 0.00
|
| 63 |
+
ATOM 63 C PTH 1 57.24 70.75 32.49 0.00 0.00
|
| 64 |
+
ATOM 64 C PTH 1 57.24 70.75 33.49 0.00 0.00
|
| 65 |
+
ATOM 65 C PTH 1 57.24 70.75 34.49 0.00 0.00
|
| 66 |
+
ATOM 66 C PTH 1 57.24 70.75 35.49 0.00 0.00
|
| 67 |
+
ATOM 67 C PTH 1 57.24 70.75 36.49 0.00 0.00
|
| 68 |
+
ATOM 68 C PTH 1 57.24 71.75 32.49 0.00 0.00
|
| 69 |
+
ATOM 69 C PTH 1 57.24 71.75 33.49 0.00 0.00
|
| 70 |
+
ATOM 70 C PTH 1 57.24 71.75 34.49 0.00 0.00
|
| 71 |
+
ATOM 71 C PTH 1 57.24 71.75 35.49 0.00 0.00
|
| 72 |
+
ATOM 72 C PTH 1 57.24 71.75 36.49 0.00 0.00
|
| 73 |
+
ATOM 73 C PTH 1 57.24 72.75 32.49 0.00 0.00
|
| 74 |
+
ATOM 74 C PTH 1 57.24 72.75 33.49 0.00 0.00
|
| 75 |
+
ATOM 75 C PTH 1 57.24 72.75 34.49 0.00 0.00
|
| 76 |
+
ATOM 76 C PTH 1 57.24 72.75 35.49 0.00 0.00
|
| 77 |
+
ATOM 77 C PTH 1 57.24 72.75 36.49 0.00 0.00
|
| 78 |
+
ATOM 78 C PTH 1 57.24 73.75 33.49 0.00 0.00
|
| 79 |
+
ATOM 79 C PTH 1 57.24 73.75 34.49 0.00 0.00
|
| 80 |
+
ATOM 80 C PTH 1 57.24 73.75 35.49 0.00 0.00
|
| 81 |
+
ATOM 81 C PTH 1 57.24 73.75 36.49 0.00 0.00
|
| 82 |
+
ATOM 82 C PTH 1 58.24 68.75 33.49 0.00 0.00
|
| 83 |
+
ATOM 83 C PTH 1 58.24 69.75 33.49 0.00 0.00
|
| 84 |
+
ATOM 84 C PTH 1 58.24 69.75 34.49 0.00 0.00
|
| 85 |
+
ATOM 85 C PTH 1 58.24 69.75 35.49 0.00 0.00
|
| 86 |
+
ATOM 86 C PTH 1 58.24 70.75 33.49 0.00 0.00
|
| 87 |
+
ATOM 87 C PTH 1 58.24 70.75 34.49 0.00 0.00
|
| 88 |
+
ATOM 88 C PTH 1 58.24 70.75 35.49 0.00 0.00
|
| 89 |
+
ATOM 89 C PTH 1 58.24 70.75 36.49 0.00 0.00
|
| 90 |
+
ATOM 90 C PTH 1 58.24 71.75 33.49 0.00 0.00
|
| 91 |
+
ATOM 91 C PTH 1 58.24 71.75 34.49 0.00 0.00
|
| 92 |
+
ATOM 92 C PTH 1 58.24 71.75 35.49 0.00 0.00
|
| 93 |
+
ATOM 93 C PTH 1 58.24 71.75 36.49 0.00 0.00
|
| 94 |
+
ATOM 94 C PTH 1 58.24 72.75 33.49 0.00 0.00
|
| 95 |
+
ATOM 95 C PTH 1 58.24 72.75 34.49 0.00 0.00
|
| 96 |
+
ATOM 96 C PTH 1 58.24 72.75 35.49 0.00 0.00
|
| 97 |
+
ATOM 97 C PTH 1 58.24 72.75 36.49 0.00 0.00
|
| 98 |
+
ATOM 98 C PTH 1 58.24 73.75 34.49 0.00 0.00
|
| 99 |
+
ATOM 99 C PTH 1 58.24 73.75 35.49 0.00 0.00
|
| 100 |
+
ATOM 100 C PTH 1 58.24 73.75 36.49 0.00 0.00
|
| 101 |
+
ATOM 101 C PTH 1 59.24 69.75 33.49 0.00 0.00
|
| 102 |
+
ATOM 102 C PTH 1 59.24 69.75 34.49 0.00 0.00
|
| 103 |
+
ATOM 103 C PTH 1 59.24 69.75 35.49 0.00 0.00
|
| 104 |
+
ATOM 104 C PTH 1 59.24 70.75 33.49 0.00 0.00
|
| 105 |
+
ATOM 105 C PTH 1 59.24 70.75 34.49 0.00 0.00
|
| 106 |
+
ATOM 106 C PTH 1 59.24 70.75 35.49 0.00 0.00
|
| 107 |
+
ATOM 107 C PTH 1 59.24 70.75 36.49 0.00 0.00
|
| 108 |
+
ATOM 108 C PTH 1 59.24 71.75 33.49 0.00 0.00
|
| 109 |
+
ATOM 109 C PTH 1 59.24 71.75 34.49 0.00 0.00
|
| 110 |
+
ATOM 110 C PTH 1 59.24 71.75 35.49 0.00 0.00
|
| 111 |
+
ATOM 111 C PTH 1 59.24 71.75 36.49 0.00 0.00
|
| 112 |
+
ATOM 112 C PTH 1 59.24 72.75 33.49 0.00 0.00
|
| 113 |
+
ATOM 113 C PTH 1 59.24 72.75 34.49 0.00 0.00
|
| 114 |
+
ATOM 114 C PTH 1 59.24 72.75 35.49 0.00 0.00
|
| 115 |
+
ATOM 115 C PTH 1 59.24 72.75 36.49 0.00 0.00
|
| 116 |
+
ATOM 116 C PTH 1 59.24 73.75 33.49 0.00 0.00
|
| 117 |
+
ATOM 117 C PTH 1 59.24 73.75 34.49 0.00 0.00
|
| 118 |
+
ATOM 118 C PTH 1 59.24 73.75 35.49 0.00 0.00
|
| 119 |
+
ATOM 119 C PTH 1 60.24 71.75 33.49 0.00 0.00
|
| 120 |
+
ATOM 120 C PTH 1 60.24 71.75 34.49 0.00 0.00
|
| 121 |
+
ATOM 121 C PTH 1 60.24 71.75 35.49 0.00 0.00
|
| 122 |
+
ATOM 122 C PTH 1 60.24 72.75 33.49 0.00 0.00
|
| 123 |
+
ATOM 123 C PTH 1 60.24 72.75 34.49 0.00 0.00
|
| 124 |
+
ATOM 124 C PTH 1 60.24 72.75 35.49 0.00 0.00
|
| 125 |
+
ATOM 125 C PTH 1 60.24 73.75 34.49 0.00 0.00
|
| 126 |
+
ATOM 126 C PTH 1 61.24 71.75 34.49 0.00 0.00
|
| 127 |
+
ATOM 127 C PTH 1 61.24 72.75 34.49 0.00 0.00
|
| 128 |
+
ATOM 128 C PTH 1 61.24 72.75 35.49 0.00 0.00
|
data/files/A000D/pocket_04.pdb
ADDED
|
@@ -0,0 +1,66 @@
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
ATOM 1 C PTH 1 63.24 64.75 41.49 0.00 0.00
|
| 2 |
+
ATOM 2 C PTH 1 63.24 64.75 42.49 0.00 0.00
|
| 3 |
+
ATOM 3 C PTH 1 63.24 64.75 43.49 0.00 0.00
|
| 4 |
+
ATOM 4 C PTH 1 63.24 65.75 41.49 0.00 0.00
|
| 5 |
+
ATOM 5 C PTH 1 63.24 65.75 42.49 0.00 0.00
|
| 6 |
+
ATOM 6 C PTH 1 63.24 65.75 43.49 0.00 0.00
|
| 7 |
+
ATOM 7 C PTH 1 64.24 63.75 41.49 0.00 0.00
|
| 8 |
+
ATOM 8 C PTH 1 64.24 63.75 42.49 0.00 0.00
|
| 9 |
+
ATOM 9 C PTH 1 64.24 64.75 41.49 0.00 0.00
|
| 10 |
+
ATOM 10 C PTH 1 64.24 64.75 42.49 0.00 0.00
|
| 11 |
+
ATOM 11 C PTH 1 64.24 64.75 43.49 0.00 0.00
|
| 12 |
+
ATOM 12 C PTH 1 64.24 65.75 41.49 0.00 0.00
|
| 13 |
+
ATOM 13 C PTH 1 64.24 65.75 42.49 0.00 0.00
|
| 14 |
+
ATOM 14 C PTH 1 64.24 65.75 43.49 0.00 0.00
|
| 15 |
+
ATOM 15 C PTH 1 64.24 66.75 41.49 0.00 0.00
|
| 16 |
+
ATOM 16 C PTH 1 64.24 66.75 42.49 0.00 0.00
|
| 17 |
+
ATOM 17 C PTH 1 64.24 66.75 43.49 0.00 0.00
|
| 18 |
+
ATOM 18 C PTH 1 65.24 63.75 41.49 0.00 0.00
|
| 19 |
+
ATOM 19 C PTH 1 65.24 63.75 42.49 0.00 0.00
|
| 20 |
+
ATOM 20 C PTH 1 65.24 63.75 43.49 0.00 0.00
|
| 21 |
+
ATOM 21 C PTH 1 65.24 64.75 40.49 0.00 0.00
|
| 22 |
+
ATOM 22 C PTH 1 65.24 64.75 41.49 0.00 0.00
|
| 23 |
+
ATOM 23 C PTH 1 65.24 64.75 42.49 0.00 0.00
|
| 24 |
+
ATOM 24 C PTH 1 65.24 64.75 43.49 0.00 0.00
|
| 25 |
+
ATOM 25 C PTH 1 65.24 64.75 44.49 0.00 0.00
|
| 26 |
+
ATOM 26 C PTH 1 65.24 65.75 40.49 0.00 0.00
|
| 27 |
+
ATOM 27 C PTH 1 65.24 65.75 41.49 0.00 0.00
|
| 28 |
+
ATOM 28 C PTH 1 65.24 65.75 42.49 0.00 0.00
|
| 29 |
+
ATOM 29 C PTH 1 65.24 65.75 43.49 0.00 0.00
|
| 30 |
+
ATOM 30 C PTH 1 65.24 65.75 44.49 0.00 0.00
|
| 31 |
+
ATOM 31 C PTH 1 65.24 66.75 40.49 0.00 0.00
|
| 32 |
+
ATOM 32 C PTH 1 65.24 66.75 41.49 0.00 0.00
|
| 33 |
+
ATOM 33 C PTH 1 65.24 66.75 42.49 0.00 0.00
|
| 34 |
+
ATOM 34 C PTH 1 65.24 66.75 43.49 0.00 0.00
|
| 35 |
+
ATOM 35 C PTH 1 65.24 66.75 44.49 0.00 0.00
|
| 36 |
+
ATOM 36 C PTH 1 65.24 67.75 41.49 0.00 0.00
|
| 37 |
+
ATOM 37 C PTH 1 65.24 67.75 42.49 0.00 0.00
|
| 38 |
+
ATOM 38 C PTH 1 65.24 67.75 43.49 0.00 0.00
|
| 39 |
+
ATOM 39 C PTH 1 66.24 64.75 41.49 0.00 0.00
|
| 40 |
+
ATOM 40 C PTH 1 66.24 64.75 42.49 0.00 0.00
|
| 41 |
+
ATOM 41 C PTH 1 66.24 64.75 43.49 0.00 0.00
|
| 42 |
+
ATOM 42 C PTH 1 66.24 65.75 40.49 0.00 0.00
|
| 43 |
+
ATOM 43 C PTH 1 66.24 65.75 41.49 0.00 0.00
|
| 44 |
+
ATOM 44 C PTH 1 66.24 65.75 42.49 0.00 0.00
|
| 45 |
+
ATOM 45 C PTH 1 66.24 65.75 43.49 0.00 0.00
|
| 46 |
+
ATOM 46 C PTH 1 66.24 65.75 44.49 0.00 0.00
|
| 47 |
+
ATOM 47 C PTH 1 66.24 66.75 40.49 0.00 0.00
|
| 48 |
+
ATOM 48 C PTH 1 66.24 66.75 41.49 0.00 0.00
|
| 49 |
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|
| 50 |
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ATOM 50 C PTH 1 66.24 66.75 43.49 0.00 0.00
|
| 51 |
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ATOM 51 C PTH 1 66.24 66.75 44.49 0.00 0.00
|
| 52 |
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ATOM 52 C PTH 1 66.24 67.75 41.49 0.00 0.00
|
| 53 |
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ATOM 53 C PTH 1 66.24 67.75 42.49 0.00 0.00
|
| 54 |
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ATOM 54 C PTH 1 66.24 67.75 43.49 0.00 0.00
|
| 55 |
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ATOM 55 C PTH 1 67.24 64.75 41.49 0.00 0.00
|
| 56 |
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ATOM 56 C PTH 1 67.24 64.75 42.49 0.00 0.00
|
| 57 |
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ATOM 57 C PTH 1 67.24 64.75 43.49 0.00 0.00
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| 58 |
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ATOM 58 C PTH 1 67.24 65.75 40.49 0.00 0.00
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| 59 |
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|
| 60 |
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| 61 |
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ATOM 61 C PTH 1 67.24 65.75 43.49 0.00 0.00
|
| 62 |
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ATOM 62 C PTH 1 67.24 66.75 40.49 0.00 0.00
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| 63 |
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ATOM 63 C PTH 1 67.24 66.75 41.49 0.00 0.00
|
| 64 |
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ATOM 64 C PTH 1 67.24 66.75 42.49 0.00 0.00
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| 65 |
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ATOM 65 C PTH 1 67.24 66.75 43.49 0.00 0.00
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| 66 |
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ATOM 66 C PTH 1 68.24 66.75 42.49 0.00 0.00
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data/files/A000D/pocket_05.pdb
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| 1 |
+
ATOM 1 C PTH 1 60.24 68.75 32.49 0.00 0.00
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| 2 |
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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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ATOM 9 C PTH 1 61.24 67.75 33.49 0.00 0.00
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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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| 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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ATOM 29 C PTH 1 62.24 68.75 33.49 0.00 0.00
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| 30 |
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| 31 |
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ATOM 31 C PTH 1 62.24 69.75 31.49 0.00 0.00
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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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ATOM 39 C PTH 1 63.24 67.75 31.49 0.00 0.00
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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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ATOM 46 C PTH 1 63.24 68.75 34.49 0.00 0.00
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| 47 |
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| 48 |
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ATOM 48 C PTH 1 63.24 69.75 32.49 0.00 0.00
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| 49 |
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| 50 |
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ATOM 50 C PTH 1 63.24 69.75 34.49 0.00 0.00
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| 51 |
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ATOM 51 C PTH 1 64.24 66.75 31.49 0.00 0.00
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| 52 |
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ATOM 52 C PTH 1 64.24 66.75 32.49 0.00 0.00
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| 53 |
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|
| 54 |
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| 55 |
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| 56 |
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ATOM 56 C PTH 1 64.24 68.75 31.49 0.00 0.00
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| 57 |
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ATOM 57 C PTH 1 64.24 68.75 32.49 0.00 0.00
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| 58 |
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| 59 |
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| 60 |
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