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  1. .gitattributes +1 -0
  2. data/files/A000N/pocket_02.pdb +138 -0
  3. data/files/A000N/pocket_03.pdb +114 -0
  4. data/files/A000N/pocket_04.pdb +86 -0
  5. data/files/A000N/pocket_05.pdb +75 -0
  6. data/files/A000N/structure.pdb +0 -0
  7. data/files/A001Y/pocket_01.pdb +223 -0
  8. data/files/A001Y/pocket_02.pdb +123 -0
  9. data/files/A001Y/pocket_03.pdb +112 -0
  10. data/files/A001Y/pocket_04.pdb +111 -0
  11. data/files/A001Y/pocket_05.pdb +107 -0
  12. data/files/A001Y/pocket_06.pdb +96 -0
  13. data/files/A001Y/pocket_08.pdb +68 -0
  14. data/files/A001Y/structure.pdb +0 -0
  15. data/files/A0029/pocket_01.pdb +168 -0
  16. data/files/A0029/pocket_02.pdb +120 -0
  17. data/files/A0029/structure.pdb +0 -0
  18. data/files/A002I/pocket_01.pdb +128 -0
  19. data/files/A002I/structure.pdb +0 -0
  20. data/files/A002X/pocket_01.pdb +131 -0
  21. data/files/A002X/pocket_02.pdb +94 -0
  22. data/files/A002X/structure.pdb +0 -0
  23. data/files/A003D/pocket_01.pdb +590 -0
  24. data/files/A003D/pocket_02.pdb +412 -0
  25. data/files/A003D/pocket_03.pdb +134 -0
  26. data/files/A003D/pocket_04.pdb +105 -0
  27. data/files/A003D/pocket_05.pdb +69 -0
  28. data/files/A003D/pocket_06.pdb +60 -0
  29. data/files/A003D/structure.pdb +0 -0
  30. data/files/A003I/clusters_00_screenshot_02.jpg +3 -0
  31. data/files/A003I/clusters_00_screenshot_08.jpg +3 -0
  32. data/files/A003I/clusters_00_screenshot_10.jpg +3 -0
  33. data/files/A003I/clusters_00_screenshot_12.jpg +3 -0
  34. data/files/A003I/clusters_00_screenshot_15.jpg +3 -0
  35. data/files/A003I/clusters_01_screenshot_00.jpg +3 -0
  36. data/files/A003I/clusters_01_screenshot_01.jpg +3 -0
  37. data/files/A003I/clusters_01_screenshot_03.jpg +3 -0
  38. data/files/A003I/clusters_01_screenshot_04.jpg +3 -0
  39. data/files/A003I/clusters_01_screenshot_05.jpg +3 -0
  40. data/files/A003I/clusters_01_screenshot_09.jpg +3 -0
  41. data/files/A003I/clusters_01_screenshot_19.jpg +3 -0
  42. data/files/A003I/clusters_01_screenshot_20.jpg +3 -0
  43. data/files/A003I/clusters_01_screenshot_21.jpg +3 -0
  44. data/files/A003I/clusters_02_screenshot_00.jpg +3 -0
  45. data/files/A003I/clusters_02_screenshot_02.jpg +3 -0
  46. data/files/A003I/clusters_02_screenshot_03.jpg +3 -0
  47. data/files/A003I/clusters_02_screenshot_05.jpg +3 -0
  48. data/files/A003I/clusters_02_screenshot_06.jpg +3 -0
  49. data/files/A003I/clusters_02_screenshot_09.jpg +3 -0
  50. data/files/A003I/clusters_02_screenshot_11.jpg +3 -0
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data/files/A000N/pocket_04.pdb ADDED
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data/files/A000N/pocket_05.pdb ADDED
@@ -0,0 +1,75 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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data/files/A000N/structure.pdb ADDED
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data/files/A001Y/pocket_01.pdb ADDED
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77
+ ATOM 77 C PTH 1 67.48 61.83 32.8 0.00 0.00
78
+ ATOM 78 C PTH 1 67.48 61.83 33.8 0.00 0.00
79
+ ATOM 79 C PTH 1 67.48 62.83 23.8 0.00 0.00
80
+ ATOM 80 C PTH 1 67.48 62.83 24.8 0.00 0.00
81
+ ATOM 81 C PTH 1 67.48 62.83 25.8 0.00 0.00
82
+ ATOM 82 C PTH 1 67.48 62.83 26.8 0.00 0.00
83
+ ATOM 83 C PTH 1 67.48 62.83 27.8 0.00 0.00
84
+ ATOM 84 C PTH 1 67.48 62.83 28.8 0.00 0.00
85
+ ATOM 85 C PTH 1 67.48 62.83 29.8 0.00 0.00
86
+ ATOM 86 C PTH 1 67.48 62.83 30.8 0.00 0.00
87
+ ATOM 87 C PTH 1 67.48 62.83 31.8 0.00 0.00
88
+ ATOM 88 C PTH 1 67.48 62.83 32.8 0.00 0.00
89
+ ATOM 89 C PTH 1 67.48 62.83 33.8 0.00 0.00
90
+ ATOM 90 C PTH 1 67.48 62.83 34.8 0.00 0.00
91
+ ATOM 91 C PTH 1 67.48 63.83 23.8 0.00 0.00
92
+ ATOM 92 C PTH 1 67.48 63.83 24.8 0.00 0.00
93
+ ATOM 93 C PTH 1 67.48 63.83 25.8 0.00 0.00
94
+ ATOM 94 C PTH 1 67.48 63.83 26.8 0.00 0.00
95
+ ATOM 95 C PTH 1 67.48 63.83 27.8 0.00 0.00
96
+ ATOM 96 C PTH 1 67.48 63.83 28.8 0.00 0.00
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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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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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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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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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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140
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141
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142
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143
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144
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145
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146
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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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152
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153
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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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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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173
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174
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175
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177
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178
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179
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180
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181
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182
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183
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184
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185
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186
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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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193
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194
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195
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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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204
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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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211
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212
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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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219
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220
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221
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222
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223
+ ATOM 223 C PTH 1 70.48 61.83 28.8 0.00 0.00
data/files/A001Y/pocket_02.pdb ADDED
@@ -0,0 +1,123 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 C PTH 1 76.48 79.83 27.8 0.00 0.00
2
+ ATOM 2 C PTH 1 76.48 79.83 28.8 0.00 0.00
3
+ ATOM 3 C PTH 1 76.48 80.83 27.8 0.00 0.00
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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14
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16
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17
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18
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19
+ ATOM 19 C PTH 1 78.48 75.83 26.8 0.00 0.00
20
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21
+ ATOM 21 C PTH 1 78.48 76.83 25.8 0.00 0.00
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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42
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47
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48
+ ATOM 48 C PTH 1 79.48 76.83 26.8 0.00 0.00
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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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57
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59
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60
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61
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62
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63
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64
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65
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66
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67
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68
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69
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70
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72
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75
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78
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79
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80
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81
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86
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88
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89
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90
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91
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92
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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
+ ATOM 101 C PTH 1 81.48 77.83 27.8 0.00 0.00
102
+ ATOM 102 C PTH 1 81.48 77.83 28.8 0.00 0.00
103
+ ATOM 103 C PTH 1 81.48 78.83 25.8 0.00 0.00
104
+ ATOM 104 C PTH 1 81.48 78.83 26.8 0.00 0.00
105
+ ATOM 105 C PTH 1 81.48 78.83 27.8 0.00 0.00
106
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107
+ ATOM 107 C PTH 1 82.48 75.83 24.8 0.00 0.00
108
+ ATOM 108 C PTH 1 82.48 75.83 25.8 0.00 0.00
109
+ ATOM 109 C PTH 1 82.48 75.83 26.8 0.00 0.00
110
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111
+ ATOM 111 C PTH 1 82.48 76.83 24.8 0.00 0.00
112
+ ATOM 112 C PTH 1 82.48 76.83 25.8 0.00 0.00
113
+ ATOM 113 C PTH 1 82.48 76.83 26.8 0.00 0.00
114
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115
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116
+ ATOM 116 C PTH 1 82.48 77.83 24.8 0.00 0.00
117
+ ATOM 117 C PTH 1 82.48 77.83 25.8 0.00 0.00
118
+ ATOM 118 C PTH 1 82.48 77.83 26.8 0.00 0.00
119
+ ATOM 119 C PTH 1 82.48 77.83 27.8 0.00 0.00
120
+ ATOM 120 C PTH 1 82.48 77.83 28.8 0.00 0.00
121
+ ATOM 121 C PTH 1 82.48 78.83 25.8 0.00 0.00
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123
+ ATOM 123 C PTH 1 82.48 78.83 27.8 0.00 0.00
data/files/A001Y/pocket_03.pdb ADDED
@@ -0,0 +1,112 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 C PTH 1 72.48 53.83 29.8 0.00 0.00
2
+ ATOM 2 C PTH 1 72.48 54.83 28.8 0.00 0.00
3
+ ATOM 3 C PTH 1 72.48 54.83 29.8 0.00 0.00
4
+ ATOM 4 C PTH 1 72.48 54.83 30.8 0.00 0.00
5
+ ATOM 5 C PTH 1 72.48 55.83 27.8 0.00 0.00
6
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7
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8
+ ATOM 8 C PTH 1 72.48 55.83 30.8 0.00 0.00
9
+ ATOM 9 C PTH 1 72.48 56.83 27.8 0.00 0.00
10
+ ATOM 10 C PTH 1 72.48 56.83 28.8 0.00 0.00
11
+ ATOM 11 C PTH 1 72.48 56.83 29.8 0.00 0.00
12
+ ATOM 12 C PTH 1 72.48 56.83 30.8 0.00 0.00
13
+ ATOM 13 C PTH 1 72.48 57.83 27.8 0.00 0.00
14
+ ATOM 14 C PTH 1 72.48 57.83 28.8 0.00 0.00
15
+ ATOM 15 C PTH 1 72.48 57.83 29.8 0.00 0.00
16
+ ATOM 16 C PTH 1 73.48 53.83 28.8 0.00 0.00
17
+ ATOM 17 C PTH 1 73.48 53.83 29.8 0.00 0.00
18
+ ATOM 18 C PTH 1 73.48 53.83 30.8 0.00 0.00
19
+ ATOM 19 C PTH 1 73.48 54.83 27.8 0.00 0.00
20
+ ATOM 20 C PTH 1 73.48 54.83 28.8 0.00 0.00
21
+ ATOM 21 C PTH 1 73.48 54.83 29.8 0.00 0.00
22
+ ATOM 22 C PTH 1 73.48 54.83 30.8 0.00 0.00
23
+ ATOM 23 C PTH 1 73.48 54.83 31.8 0.00 0.00
24
+ ATOM 24 C PTH 1 73.48 55.83 27.8 0.00 0.00
25
+ ATOM 25 C PTH 1 73.48 55.83 28.8 0.00 0.00
26
+ ATOM 26 C PTH 1 73.48 55.83 29.8 0.00 0.00
27
+ ATOM 27 C PTH 1 73.48 55.83 30.8 0.00 0.00
28
+ ATOM 28 C PTH 1 73.48 55.83 31.8 0.00 0.00
29
+ ATOM 29 C PTH 1 73.48 56.83 27.8 0.00 0.00
30
+ ATOM 30 C PTH 1 73.48 56.83 28.8 0.00 0.00
31
+ ATOM 31 C PTH 1 73.48 56.83 29.8 0.00 0.00
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
+ ATOM 37 C PTH 1 73.48 58.83 27.8 0.00 0.00
38
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39
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40
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41
+ ATOM 41 C PTH 1 74.48 53.83 28.8 0.00 0.00
42
+ ATOM 42 C PTH 1 74.48 53.83 29.8 0.00 0.00
43
+ ATOM 43 C PTH 1 74.48 53.83 30.8 0.00 0.00
44
+ ATOM 44 C PTH 1 74.48 54.83 27.8 0.00 0.00
45
+ ATOM 45 C PTH 1 74.48 54.83 28.8 0.00 0.00
46
+ ATOM 46 C PTH 1 74.48 54.83 29.8 0.00 0.00
47
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48
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49
+ ATOM 49 C PTH 1 74.48 55.83 27.8 0.00 0.00
50
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51
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52
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53
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54
+ ATOM 54 C PTH 1 74.48 56.83 27.8 0.00 0.00
55
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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
+ ATOM 67 C PTH 1 75.48 53.83 28.8 0.00 0.00
68
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69
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70
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71
+ ATOM 71 C PTH 1 75.48 54.83 28.8 0.00 0.00
72
+ ATOM 72 C PTH 1 75.48 54.83 29.8 0.00 0.00
73
+ ATOM 73 C PTH 1 75.48 54.83 30.8 0.00 0.00
74
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75
+ ATOM 75 C PTH 1 75.48 55.83 27.8 0.00 0.00
76
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77
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78
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79
+ ATOM 79 C PTH 1 75.48 55.83 31.8 0.00 0.00
80
+ ATOM 80 C PTH 1 75.48 56.83 27.8 0.00 0.00
81
+ ATOM 81 C PTH 1 75.48 56.83 28.8 0.00 0.00
82
+ ATOM 82 C PTH 1 75.48 56.83 29.8 0.00 0.00
83
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84
+ ATOM 84 C PTH 1 75.48 57.83 27.8 0.00 0.00
85
+ ATOM 85 C PTH 1 75.48 57.83 28.8 0.00 0.00
86
+ ATOM 86 C PTH 1 75.48 57.83 29.8 0.00 0.00
87
+ ATOM 87 C PTH 1 75.48 57.83 30.8 0.00 0.00
88
+ ATOM 88 C PTH 1 75.48 58.83 27.8 0.00 0.00
89
+ ATOM 89 C PTH 1 75.48 58.83 28.8 0.00 0.00
90
+ ATOM 90 C PTH 1 75.48 58.83 29.8 0.00 0.00
91
+ ATOM 91 C PTH 1 75.48 58.83 30.8 0.00 0.00
92
+ ATOM 92 C PTH 1 76.48 53.83 28.8 0.00 0.00
93
+ ATOM 93 C PTH 1 76.48 53.83 29.8 0.00 0.00
94
+ ATOM 94 C PTH 1 76.48 54.83 27.8 0.00 0.00
95
+ ATOM 95 C PTH 1 76.48 54.83 28.8 0.00 0.00
96
+ ATOM 96 C PTH 1 76.48 54.83 29.8 0.00 0.00
97
+ ATOM 97 C PTH 1 76.48 54.83 30.8 0.00 0.00
98
+ ATOM 98 C PTH 1 76.48 55.83 27.8 0.00 0.00
99
+ ATOM 99 C PTH 1 76.48 55.83 28.8 0.00 0.00
100
+ ATOM 100 C PTH 1 76.48 55.83 29.8 0.00 0.00
101
+ ATOM 101 C PTH 1 76.48 55.83 30.8 0.00 0.00
102
+ ATOM 102 C PTH 1 76.48 56.83 27.8 0.00 0.00
103
+ ATOM 103 C PTH 1 76.48 56.83 28.8 0.00 0.00
104
+ ATOM 104 C PTH 1 76.48 56.83 29.8 0.00 0.00
105
+ ATOM 105 C PTH 1 76.48 56.83 30.8 0.00 0.00
106
+ ATOM 106 C PTH 1 76.48 57.83 27.8 0.00 0.00
107
+ ATOM 107 C PTH 1 76.48 57.83 28.8 0.00 0.00
108
+ ATOM 108 C PTH 1 76.48 57.83 29.8 0.00 0.00
109
+ ATOM 109 C PTH 1 76.48 57.83 30.8 0.00 0.00
110
+ ATOM 110 C PTH 1 76.48 58.83 28.8 0.00 0.00
111
+ ATOM 111 C PTH 1 76.48 58.83 29.8 0.00 0.00
112
+ ATOM 112 C PTH 1 76.48 58.83 30.8 0.00 0.00
data/files/A001Y/pocket_04.pdb ADDED
@@ -0,0 +1,111 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 C PTH 1 67.48 77.83 36.8 0.00 0.00
2
+ ATOM 2 C PTH 1 67.48 78.83 36.8 0.00 0.00
3
+ ATOM 3 C PTH 1 67.48 78.83 37.8 0.00 0.00
4
+ ATOM 4 C PTH 1 68.48 76.83 34.8 0.00 0.00
5
+ ATOM 5 C PTH 1 68.48 76.83 35.8 0.00 0.00
6
+ ATOM 6 C PTH 1 68.48 76.83 36.8 0.00 0.00
7
+ ATOM 7 C PTH 1 68.48 77.83 34.8 0.00 0.00
8
+ ATOM 8 C PTH 1 68.48 77.83 35.8 0.00 0.00
9
+ ATOM 9 C PTH 1 68.48 77.83 36.8 0.00 0.00
10
+ ATOM 10 C PTH 1 68.48 77.83 37.8 0.00 0.00
11
+ ATOM 11 C PTH 1 68.48 78.83 34.8 0.00 0.00
12
+ ATOM 12 C PTH 1 68.48 78.83 35.8 0.00 0.00
13
+ ATOM 13 C PTH 1 68.48 78.83 36.8 0.00 0.00
14
+ ATOM 14 C PTH 1 68.48 78.83 37.8 0.00 0.00
15
+ ATOM 15 C PTH 1 68.48 78.83 38.8 0.00 0.00
16
+ ATOM 16 C PTH 1 68.48 79.83 35.8 0.00 0.00
17
+ ATOM 17 C PTH 1 68.48 79.83 36.8 0.00 0.00
18
+ ATOM 18 C PTH 1 68.48 79.83 37.8 0.00 0.00
19
+ ATOM 19 C PTH 1 68.48 79.83 38.8 0.00 0.00
20
+ ATOM 20 C PTH 1 68.48 80.83 37.8 0.00 0.00
21
+ ATOM 21 C PTH 1 68.48 80.83 38.8 0.00 0.00
22
+ ATOM 22 C PTH 1 69.48 76.83 34.8 0.00 0.00
23
+ ATOM 23 C PTH 1 69.48 76.83 35.8 0.00 0.00
24
+ ATOM 24 C PTH 1 69.48 76.83 36.8 0.00 0.00
25
+ ATOM 25 C PTH 1 69.48 77.83 34.8 0.00 0.00
26
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27
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28
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29
+ ATOM 29 C PTH 1 69.48 78.83 34.8 0.00 0.00
30
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31
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32
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33
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34
+ ATOM 34 C PTH 1 69.48 79.83 35.8 0.00 0.00
35
+ ATOM 35 C PTH 1 69.48 79.83 36.8 0.00 0.00
36
+ ATOM 36 C PTH 1 69.48 79.83 37.8 0.00 0.00
37
+ ATOM 37 C PTH 1 69.48 79.83 38.8 0.00 0.00
38
+ ATOM 38 C PTH 1 69.48 80.83 35.8 0.00 0.00
39
+ ATOM 39 C PTH 1 69.48 80.83 36.8 0.00 0.00
40
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41
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42
+ ATOM 42 C PTH 1 69.48 80.83 39.8 0.00 0.00
43
+ ATOM 43 C PTH 1 69.48 81.83 36.8 0.00 0.00
44
+ ATOM 44 C PTH 1 69.48 81.83 37.8 0.00 0.00
45
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46
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47
+ ATOM 47 C PTH 1 69.48 82.83 37.8 0.00 0.00
48
+ ATOM 48 C PTH 1 69.48 82.83 38.8 0.00 0.00
49
+ ATOM 49 C PTH 1 69.48 82.83 39.8 0.00 0.00
50
+ ATOM 50 C PTH 1 70.48 76.83 35.8 0.00 0.00
51
+ ATOM 51 C PTH 1 70.48 76.83 36.8 0.00 0.00
52
+ ATOM 52 C PTH 1 70.48 77.83 35.8 0.00 0.00
53
+ ATOM 53 C PTH 1 70.48 77.83 36.8 0.00 0.00
54
+ ATOM 54 C PTH 1 70.48 77.83 37.8 0.00 0.00
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
+ ATOM 61 C PTH 1 70.48 79.83 37.8 0.00 0.00
62
+ ATOM 62 C PTH 1 70.48 79.83 38.8 0.00 0.00
63
+ ATOM 63 C PTH 1 70.48 80.83 35.8 0.00 0.00
64
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65
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66
+ ATOM 66 C PTH 1 70.48 80.83 38.8 0.00 0.00
67
+ ATOM 67 C PTH 1 70.48 80.83 39.8 0.00 0.00
68
+ ATOM 68 C PTH 1 70.48 81.83 35.8 0.00 0.00
69
+ ATOM 69 C PTH 1 70.48 81.83 36.8 0.00 0.00
70
+ ATOM 70 C PTH 1 70.48 81.83 37.8 0.00 0.00
71
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72
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73
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74
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75
+ ATOM 75 C PTH 1 70.48 82.83 39.8 0.00 0.00
76
+ ATOM 76 C PTH 1 71.48 77.83 36.8 0.00 0.00
77
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78
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79
+ ATOM 79 C PTH 1 71.48 78.83 37.8 0.00 0.00
80
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81
+ ATOM 81 C PTH 1 71.48 79.83 36.8 0.00 0.00
82
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83
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84
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85
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86
+ ATOM 86 C PTH 1 71.48 80.83 37.8 0.00 0.00
87
+ ATOM 87 C PTH 1 71.48 80.83 38.8 0.00 0.00
88
+ ATOM 88 C PTH 1 71.48 81.83 35.8 0.00 0.00
89
+ ATOM 89 C PTH 1 71.48 81.83 36.8 0.00 0.00
90
+ ATOM 90 C PTH 1 71.48 81.83 37.8 0.00 0.00
91
+ ATOM 91 C PTH 1 71.48 81.83 38.8 0.00 0.00
92
+ ATOM 92 C PTH 1 71.48 81.83 39.8 0.00 0.00
93
+ ATOM 93 C PTH 1 71.48 82.83 36.8 0.00 0.00
94
+ ATOM 94 C PTH 1 71.48 82.83 37.8 0.00 0.00
95
+ ATOM 95 C PTH 1 71.48 82.83 38.8 0.00 0.00
96
+ ATOM 96 C PTH 1 71.48 82.83 39.8 0.00 0.00
97
+ ATOM 97 C PTH 1 72.48 79.83 36.8 0.00 0.00
98
+ ATOM 98 C PTH 1 72.48 79.83 37.8 0.00 0.00
99
+ ATOM 99 C PTH 1 72.48 80.83 35.8 0.00 0.00
100
+ ATOM 100 C PTH 1 72.48 80.83 36.8 0.00 0.00
101
+ ATOM 101 C PTH 1 72.48 80.83 37.8 0.00 0.00
102
+ ATOM 102 C PTH 1 72.48 80.83 38.8 0.00 0.00
103
+ ATOM 103 C PTH 1 72.48 81.83 35.8 0.00 0.00
104
+ ATOM 104 C PTH 1 72.48 81.83 36.8 0.00 0.00
105
+ ATOM 105 C PTH 1 72.48 81.83 37.8 0.00 0.00
106
+ ATOM 106 C PTH 1 72.48 81.83 38.8 0.00 0.00
107
+ ATOM 107 C PTH 1 72.48 82.83 35.8 0.00 0.00
108
+ ATOM 108 C PTH 1 72.48 82.83 36.8 0.00 0.00
109
+ ATOM 109 C PTH 1 72.48 82.83 37.8 0.00 0.00
110
+ ATOM 110 C PTH 1 72.48 82.83 38.8 0.00 0.00
111
+ ATOM 111 C PTH 1 72.48 82.83 39.8 0.00 0.00
data/files/A001Y/pocket_05.pdb ADDED
@@ -0,0 +1,107 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 C PTH 1 59.48 74.83 27.8 0.00 0.00
2
+ ATOM 2 C PTH 1 60.48 72.83 25.8 0.00 0.00
3
+ ATOM 3 C PTH 1 60.48 72.83 26.8 0.00 0.00
4
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5
+ ATOM 5 C PTH 1 60.48 73.83 24.8 0.00 0.00
6
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7
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8
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9
+ ATOM 9 C PTH 1 60.48 74.83 24.8 0.00 0.00
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17
+ ATOM 17 C PTH 1 61.48 71.83 25.8 0.00 0.00
18
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22
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23
+ ATOM 23 C PTH 1 61.48 72.83 27.8 0.00 0.00
24
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27
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28
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+ ATOM 29 C PTH 1 61.48 74.83 24.8 0.00 0.00
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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
+ ATOM 40 C PTH 1 62.48 70.83 25.8 0.00 0.00
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
+ ATOM 48 C PTH 1 62.48 72.83 27.8 0.00 0.00
49
+ ATOM 49 C PTH 1 62.48 72.83 28.8 0.00 0.00
50
+ ATOM 50 C PTH 1 62.48 73.83 24.8 0.00 0.00
51
+ ATOM 51 C PTH 1 62.48 73.83 25.8 0.00 0.00
52
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53
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54
+ ATOM 54 C PTH 1 62.48 74.83 24.8 0.00 0.00
55
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56
+ ATOM 56 C PTH 1 62.48 74.83 26.8 0.00 0.00
57
+ ATOM 57 C PTH 1 62.48 74.83 27.8 0.00 0.00
58
+ ATOM 58 C PTH 1 62.48 75.83 23.8 0.00 0.00
59
+ ATOM 59 C PTH 1 62.48 75.83 24.8 0.00 0.00
60
+ ATOM 60 C PTH 1 62.48 75.83 25.8 0.00 0.00
61
+ ATOM 61 C PTH 1 62.48 75.83 26.8 0.00 0.00
62
+ ATOM 62 C PTH 1 62.48 75.83 27.8 0.00 0.00
63
+ ATOM 63 C PTH 1 62.48 76.83 23.8 0.00 0.00
64
+ ATOM 64 C PTH 1 62.48 76.83 24.8 0.00 0.00
65
+ ATOM 65 C PTH 1 63.48 70.83 25.8 0.00 0.00
66
+ ATOM 66 C PTH 1 63.48 70.83 26.8 0.00 0.00
67
+ ATOM 67 C PTH 1 63.48 71.83 25.8 0.00 0.00
68
+ ATOM 68 C PTH 1 63.48 71.83 26.8 0.00 0.00
69
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70
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99
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107
+ ATOM 107 C PTH 1 65.48 74.83 25.8 0.00 0.00
data/files/A001Y/pocket_06.pdb ADDED
@@ -0,0 +1,96 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 C PTH 1 88.48 65.83 43.8 0.00 0.00
2
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96
+ ATOM 96 C PTH 1 94.48 64.83 44.8 0.00 0.00
data/files/A001Y/pocket_08.pdb ADDED
@@ -0,0 +1,68 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 C PTH 1 58.48 84.83 18.8 0.00 0.00
2
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data/files/A001Y/structure.pdb ADDED
The diff for this file is too large to render. See raw diff
 
data/files/A0029/pocket_01.pdb ADDED
@@ -0,0 +1,168 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 C PTH 1 63.86 56.57 25.64 0.00 0.00
2
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3
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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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81
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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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91
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93
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96
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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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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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114
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115
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116
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125
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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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144
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145
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146
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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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152
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153
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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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166
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167
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168
+ ATOM 168 C PTH 1 70.86 61.57 25.64 0.00 0.00
data/files/A0029/pocket_02.pdb ADDED
@@ -0,0 +1,120 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 C PTH 1 71.86 70.57 39.64 0.00 0.00
2
+ ATOM 2 C PTH 1 72.86 67.57 39.64 0.00 0.00
3
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4
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7
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8
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9
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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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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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48
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49
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51
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53
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55
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60
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63
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66
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67
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68
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86
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87
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88
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89
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91
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92
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93
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94
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95
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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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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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120
+ ATOM 120 C PTH 1 77.86 66.57 39.64 0.00 0.00
data/files/A0029/structure.pdb ADDED
The diff for this file is too large to render. See raw diff
 
data/files/A002I/pocket_01.pdb ADDED
@@ -0,0 +1,128 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 C PTH 1 63.73 22.94 21.82 0.00 0.00
2
+ ATOM 2 C PTH 1 63.73 22.94 22.82 0.00 0.00
3
+ ATOM 3 C PTH 1 63.73 22.94 23.82 0.00 0.00
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7
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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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24
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26
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27
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28
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30
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31
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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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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
+ ATOM 57 C PTH 1 65.73 25.94 19.82 0.00 0.00
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
+ ATOM 64 C PTH 1 65.73 26.94 21.82 0.00 0.00
65
+ ATOM 65 C PTH 1 65.73 26.94 22.82 0.00 0.00
66
+ ATOM 66 C PTH 1 65.73 26.94 23.82 0.00 0.00
67
+ ATOM 67 C PTH 1 65.73 27.94 20.82 0.00 0.00
68
+ ATOM 68 C PTH 1 65.73 27.94 21.82 0.00 0.00
69
+ ATOM 69 C PTH 1 65.73 27.94 22.82 0.00 0.00
70
+ ATOM 70 C PTH 1 66.73 22.94 21.82 0.00 0.00
71
+ ATOM 71 C PTH 1 66.73 22.94 22.82 0.00 0.00
72
+ ATOM 72 C PTH 1 66.73 23.94 20.82 0.00 0.00
73
+ ATOM 73 C PTH 1 66.73 23.94 21.82 0.00 0.00
74
+ ATOM 74 C PTH 1 66.73 23.94 22.82 0.00 0.00
75
+ ATOM 75 C PTH 1 66.73 23.94 23.82 0.00 0.00
76
+ ATOM 76 C PTH 1 66.73 24.94 19.82 0.00 0.00
77
+ ATOM 77 C PTH 1 66.73 24.94 20.82 0.00 0.00
78
+ ATOM 78 C PTH 1 66.73 24.94 21.82 0.00 0.00
79
+ ATOM 79 C PTH 1 66.73 24.94 22.82 0.00 0.00
80
+ ATOM 80 C PTH 1 66.73 24.94 23.82 0.00 0.00
81
+ ATOM 81 C PTH 1 66.73 25.94 19.82 0.00 0.00
82
+ ATOM 82 C PTH 1 66.73 25.94 20.82 0.00 0.00
83
+ ATOM 83 C PTH 1 66.73 25.94 21.82 0.00 0.00
84
+ ATOM 84 C PTH 1 66.73 25.94 22.82 0.00 0.00
85
+ ATOM 85 C PTH 1 66.73 25.94 23.82 0.00 0.00
86
+ ATOM 86 C PTH 1 66.73 26.94 20.82 0.00 0.00
87
+ ATOM 87 C PTH 1 66.73 26.94 21.82 0.00 0.00
88
+ ATOM 88 C PTH 1 66.73 26.94 22.82 0.00 0.00
89
+ ATOM 89 C PTH 1 66.73 26.94 23.82 0.00 0.00
90
+ ATOM 90 C PTH 1 66.73 27.94 21.82 0.00 0.00
91
+ ATOM 91 C PTH 1 66.73 27.94 22.82 0.00 0.00
92
+ ATOM 92 C PTH 1 67.73 23.94 20.82 0.00 0.00
93
+ ATOM 93 C PTH 1 67.73 23.94 21.82 0.00 0.00
94
+ ATOM 94 C PTH 1 67.73 23.94 22.82 0.00 0.00
95
+ ATOM 95 C PTH 1 67.73 24.94 20.82 0.00 0.00
96
+ ATOM 96 C PTH 1 67.73 24.94 21.82 0.00 0.00
97
+ ATOM 97 C PTH 1 67.73 24.94 22.82 0.00 0.00
98
+ ATOM 98 C PTH 1 67.73 24.94 23.82 0.00 0.00
99
+ ATOM 99 C PTH 1 67.73 25.94 20.82 0.00 0.00
100
+ ATOM 100 C PTH 1 67.73 25.94 21.82 0.00 0.00
101
+ ATOM 101 C PTH 1 67.73 25.94 22.82 0.00 0.00
102
+ ATOM 102 C PTH 1 67.73 25.94 23.82 0.00 0.00
103
+ ATOM 103 C PTH 1 67.73 25.94 24.82 0.00 0.00
104
+ ATOM 104 C PTH 1 67.73 26.94 20.82 0.00 0.00
105
+ ATOM 105 C PTH 1 67.73 26.94 21.82 0.00 0.00
106
+ ATOM 106 C PTH 1 67.73 26.94 22.82 0.00 0.00
107
+ ATOM 107 C PTH 1 67.73 26.94 23.82 0.00 0.00
108
+ ATOM 108 C PTH 1 67.73 26.94 24.82 0.00 0.00
109
+ ATOM 109 C PTH 1 68.73 24.94 21.82 0.00 0.00
110
+ ATOM 110 C PTH 1 68.73 24.94 22.82 0.00 0.00
111
+ ATOM 111 C PTH 1 68.73 24.94 23.82 0.00 0.00
112
+ ATOM 112 C PTH 1 68.73 25.94 20.82 0.00 0.00
113
+ ATOM 113 C PTH 1 68.73 25.94 21.82 0.00 0.00
114
+ ATOM 114 C PTH 1 68.73 25.94 22.82 0.00 0.00
115
+ ATOM 115 C PTH 1 68.73 25.94 23.82 0.00 0.00
116
+ ATOM 116 C PTH 1 68.73 25.94 24.82 0.00 0.00
117
+ ATOM 117 C PTH 1 68.73 26.94 21.82 0.00 0.00
118
+ ATOM 118 C PTH 1 68.73 26.94 22.82 0.00 0.00
119
+ ATOM 119 C PTH 1 68.73 26.94 23.82 0.00 0.00
120
+ ATOM 120 C PTH 1 68.73 26.94 24.82 0.00 0.00
121
+ ATOM 121 C PTH 1 68.73 27.94 22.82 0.00 0.00
122
+ ATOM 122 C PTH 1 68.73 27.94 23.82 0.00 0.00
123
+ ATOM 123 C PTH 1 69.73 25.94 21.82 0.00 0.00
124
+ ATOM 124 C PTH 1 69.73 25.94 22.82 0.00 0.00
125
+ ATOM 125 C PTH 1 69.73 25.94 23.82 0.00 0.00
126
+ ATOM 126 C PTH 1 69.73 26.94 21.82 0.00 0.00
127
+ ATOM 127 C PTH 1 69.73 26.94 22.82 0.00 0.00
128
+ ATOM 128 C PTH 1 69.73 26.94 23.82 0.00 0.00
data/files/A002I/structure.pdb ADDED
The diff for this file is too large to render. See raw diff
 
data/files/A002X/pocket_01.pdb ADDED
@@ -0,0 +1,131 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 C PTH 1 96.06 106.67 73.09 0.00 0.00
2
+ ATOM 2 C PTH 1 96.06 106.67 74.09 0.00 0.00
3
+ ATOM 3 C PTH 1 96.06 107.67 73.09 0.00 0.00
4
+ ATOM 4 C PTH 1 96.06 107.67 74.09 0.00 0.00
5
+ ATOM 5 C PTH 1 96.06 107.67 75.09 0.00 0.00
6
+ ATOM 6 C PTH 1 96.06 108.67 73.09 0.00 0.00
7
+ ATOM 7 C PTH 1 96.06 108.67 74.09 0.00 0.00
8
+ ATOM 8 C PTH 1 96.06 108.67 75.09 0.00 0.00
9
+ ATOM 9 C PTH 1 96.06 109.67 74.09 0.00 0.00
10
+ ATOM 10 C PTH 1 97.06 106.67 72.09 0.00 0.00
11
+ ATOM 11 C PTH 1 97.06 106.67 73.09 0.00 0.00
12
+ ATOM 12 C PTH 1 97.06 106.67 74.09 0.00 0.00
13
+ ATOM 13 C PTH 1 97.06 106.67 75.09 0.00 0.00
14
+ ATOM 14 C PTH 1 97.06 107.67 72.09 0.00 0.00
15
+ ATOM 15 C PTH 1 97.06 107.67 73.09 0.00 0.00
16
+ ATOM 16 C PTH 1 97.06 107.67 74.09 0.00 0.00
17
+ ATOM 17 C PTH 1 97.06 107.67 75.09 0.00 0.00
18
+ ATOM 18 C PTH 1 97.06 107.67 76.09 0.00 0.00
19
+ ATOM 19 C PTH 1 97.06 108.67 72.09 0.00 0.00
20
+ ATOM 20 C PTH 1 97.06 108.67 73.09 0.00 0.00
21
+ ATOM 21 C PTH 1 97.06 108.67 74.09 0.00 0.00
22
+ ATOM 22 C PTH 1 97.06 108.67 75.09 0.00 0.00
23
+ ATOM 23 C PTH 1 97.06 108.67 76.09 0.00 0.00
24
+ ATOM 24 C PTH 1 97.06 109.67 73.09 0.00 0.00
25
+ ATOM 25 C PTH 1 97.06 109.67 74.09 0.00 0.00
26
+ ATOM 26 C PTH 1 97.06 109.67 75.09 0.00 0.00
27
+ ATOM 27 C PTH 1 97.06 109.67 76.09 0.00 0.00
28
+ ATOM 28 C PTH 1 97.06 110.67 74.09 0.00 0.00
29
+ ATOM 29 C PTH 1 97.06 110.67 75.09 0.00 0.00
30
+ ATOM 30 C PTH 1 98.06 105.67 73.09 0.00 0.00
31
+ ATOM 31 C PTH 1 98.06 105.67 74.09 0.00 0.00
32
+ ATOM 32 C PTH 1 98.06 105.67 75.09 0.00 0.00
33
+ ATOM 33 C PTH 1 98.06 106.67 72.09 0.00 0.00
34
+ ATOM 34 C PTH 1 98.06 106.67 73.09 0.00 0.00
35
+ ATOM 35 C PTH 1 98.06 106.67 74.09 0.00 0.00
36
+ ATOM 36 C PTH 1 98.06 106.67 75.09 0.00 0.00
37
+ ATOM 37 C PTH 1 98.06 106.67 76.09 0.00 0.00
38
+ ATOM 38 C PTH 1 98.06 107.67 72.09 0.00 0.00
39
+ ATOM 39 C PTH 1 98.06 107.67 73.09 0.00 0.00
40
+ ATOM 40 C PTH 1 98.06 107.67 74.09 0.00 0.00
41
+ ATOM 41 C PTH 1 98.06 107.67 75.09 0.00 0.00
42
+ ATOM 42 C PTH 1 98.06 107.67 76.09 0.00 0.00
43
+ ATOM 43 C PTH 1 98.06 108.67 72.09 0.00 0.00
44
+ ATOM 44 C PTH 1 98.06 108.67 73.09 0.00 0.00
45
+ ATOM 45 C PTH 1 98.06 108.67 74.09 0.00 0.00
46
+ ATOM 46 C PTH 1 98.06 108.67 75.09 0.00 0.00
47
+ ATOM 47 C PTH 1 98.06 108.67 76.09 0.00 0.00
48
+ ATOM 48 C PTH 1 98.06 109.67 72.09 0.00 0.00
49
+ ATOM 49 C PTH 1 98.06 109.67 73.09 0.00 0.00
50
+ ATOM 50 C PTH 1 98.06 109.67 74.09 0.00 0.00
51
+ ATOM 51 C PTH 1 98.06 109.67 75.09 0.00 0.00
52
+ ATOM 52 C PTH 1 98.06 109.67 76.09 0.00 0.00
53
+ ATOM 53 C PTH 1 98.06 110.67 73.09 0.00 0.00
54
+ ATOM 54 C PTH 1 98.06 110.67 74.09 0.00 0.00
55
+ ATOM 55 C PTH 1 98.06 110.67 75.09 0.00 0.00
56
+ ATOM 56 C PTH 1 98.06 110.67 76.09 0.00 0.00
57
+ ATOM 57 C PTH 1 99.06 105.67 73.09 0.00 0.00
58
+ ATOM 58 C PTH 1 99.06 105.67 74.09 0.00 0.00
59
+ ATOM 59 C PTH 1 99.06 105.67 75.09 0.00 0.00
60
+ ATOM 60 C PTH 1 99.06 106.67 72.09 0.00 0.00
61
+ ATOM 61 C PTH 1 99.06 106.67 73.09 0.00 0.00
62
+ ATOM 62 C PTH 1 99.06 106.67 74.09 0.00 0.00
63
+ ATOM 63 C PTH 1 99.06 106.67 75.09 0.00 0.00
64
+ ATOM 64 C PTH 1 99.06 106.67 76.09 0.00 0.00
65
+ ATOM 65 C PTH 1 99.06 107.67 72.09 0.00 0.00
66
+ ATOM 66 C PTH 1 99.06 107.67 73.09 0.00 0.00
67
+ ATOM 67 C PTH 1 99.06 107.67 74.09 0.00 0.00
68
+ ATOM 68 C PTH 1 99.06 107.67 75.09 0.00 0.00
69
+ ATOM 69 C PTH 1 99.06 107.67 76.09 0.00 0.00
70
+ ATOM 70 C PTH 1 99.06 108.67 72.09 0.00 0.00
71
+ ATOM 71 C PTH 1 99.06 108.67 73.09 0.00 0.00
72
+ ATOM 72 C PTH 1 99.06 108.67 74.09 0.00 0.00
73
+ ATOM 73 C PTH 1 99.06 108.67 75.09 0.00 0.00
74
+ ATOM 74 C PTH 1 99.06 108.67 76.09 0.00 0.00
75
+ ATOM 75 C PTH 1 99.06 108.67 77.09 0.00 0.00
76
+ ATOM 76 C PTH 1 99.06 109.67 72.09 0.00 0.00
77
+ ATOM 77 C PTH 1 99.06 109.67 73.09 0.00 0.00
78
+ ATOM 78 C PTH 1 99.06 109.67 74.09 0.00 0.00
79
+ ATOM 79 C PTH 1 99.06 109.67 75.09 0.00 0.00
80
+ ATOM 80 C PTH 1 99.06 109.67 76.09 0.00 0.00
81
+ ATOM 81 C PTH 1 99.06 109.67 77.09 0.00 0.00
82
+ ATOM 82 C PTH 1 99.06 110.67 73.09 0.00 0.00
83
+ ATOM 83 C PTH 1 99.06 110.67 74.09 0.00 0.00
84
+ ATOM 84 C PTH 1 99.06 110.67 75.09 0.00 0.00
85
+ ATOM 85 C PTH 1 99.06 110.67 76.09 0.00 0.00
86
+ ATOM 86 C PTH 1 100.06 105.67 74.09 0.00 0.00
87
+ ATOM 87 C PTH 1 100.06 106.67 72.09 0.00 0.00
88
+ ATOM 88 C PTH 1 100.06 106.67 73.09 0.00 0.00
89
+ ATOM 89 C PTH 1 100.06 106.67 74.09 0.00 0.00
90
+ ATOM 90 C PTH 1 100.06 106.67 75.09 0.00 0.00
91
+ ATOM 91 C PTH 1 100.06 107.67 72.09 0.00 0.00
92
+ ATOM 92 C PTH 1 100.06 107.67 73.09 0.00 0.00
93
+ ATOM 93 C PTH 1 100.06 107.67 74.09 0.00 0.00
94
+ ATOM 94 C PTH 1 100.06 107.67 75.09 0.00 0.00
95
+ ATOM 95 C PTH 1 100.06 107.67 76.09 0.00 0.00
96
+ ATOM 96 C PTH 1 100.06 108.67 72.09 0.00 0.00
97
+ ATOM 97 C PTH 1 100.06 108.67 73.09 0.00 0.00
98
+ ATOM 98 C PTH 1 100.06 108.67 74.09 0.00 0.00
99
+ ATOM 99 C PTH 1 100.06 108.67 75.09 0.00 0.00
100
+ ATOM 100 C PTH 1 100.06 108.67 76.09 0.00 0.00
101
+ ATOM 101 C PTH 1 100.06 108.67 77.09 0.00 0.00
102
+ ATOM 102 C PTH 1 100.06 109.67 73.09 0.00 0.00
103
+ ATOM 103 C PTH 1 100.06 109.67 74.09 0.00 0.00
104
+ ATOM 104 C PTH 1 100.06 109.67 75.09 0.00 0.00
105
+ ATOM 105 C PTH 1 100.06 109.67 76.09 0.00 0.00
106
+ ATOM 106 C PTH 1 100.06 109.67 77.09 0.00 0.00
107
+ ATOM 107 C PTH 1 100.06 110.67 73.09 0.00 0.00
108
+ ATOM 108 C PTH 1 100.06 110.67 74.09 0.00 0.00
109
+ ATOM 109 C PTH 1 100.06 110.67 75.09 0.00 0.00
110
+ ATOM 110 C PTH 1 100.06 110.67 76.09 0.00 0.00
111
+ ATOM 111 C PTH 1 100.06 110.67 77.09 0.00 0.00
112
+ ATOM 112 C PTH 1 101.06 106.67 73.09 0.00 0.00
113
+ ATOM 113 C PTH 1 101.06 106.67 74.09 0.00 0.00
114
+ ATOM 114 C PTH 1 101.06 106.67 75.09 0.00 0.00
115
+ ATOM 115 C PTH 1 101.06 107.67 73.09 0.00 0.00
116
+ ATOM 116 C PTH 1 101.06 107.67 74.09 0.00 0.00
117
+ ATOM 117 C PTH 1 101.06 107.67 75.09 0.00 0.00
118
+ ATOM 118 C PTH 1 101.06 107.67 76.09 0.00 0.00
119
+ ATOM 119 C PTH 1 101.06 108.67 73.09 0.00 0.00
120
+ ATOM 120 C PTH 1 101.06 108.67 74.09 0.00 0.00
121
+ ATOM 121 C PTH 1 101.06 108.67 75.09 0.00 0.00
122
+ ATOM 122 C PTH 1 101.06 108.67 76.09 0.00 0.00
123
+ ATOM 123 C PTH 1 101.06 109.67 73.09 0.00 0.00
124
+ ATOM 124 C PTH 1 101.06 109.67 74.09 0.00 0.00
125
+ ATOM 125 C PTH 1 101.06 109.67 75.09 0.00 0.00
126
+ ATOM 126 C PTH 1 101.06 109.67 76.09 0.00 0.00
127
+ ATOM 127 C PTH 1 101.06 109.67 77.09 0.00 0.00
128
+ ATOM 128 C PTH 1 101.06 110.67 74.09 0.00 0.00
129
+ ATOM 129 C PTH 1 101.06 110.67 75.09 0.00 0.00
130
+ ATOM 130 C PTH 1 101.06 110.67 76.09 0.00 0.00
131
+ ATOM 131 C PTH 1 102.06 109.67 75.09 0.00 0.00
data/files/A002X/pocket_02.pdb ADDED
@@ -0,0 +1,94 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 C PTH 1 92.06 100.67 67.09 0.00 0.00
2
+ ATOM 2 C PTH 1 92.06 101.67 67.09 0.00 0.00
3
+ ATOM 3 C PTH 1 92.06 101.67 68.09 0.00 0.00
4
+ ATOM 4 C PTH 1 92.06 101.67 69.09 0.00 0.00
5
+ ATOM 5 C PTH 1 92.06 102.67 68.09 0.00 0.00
6
+ ATOM 6 C PTH 1 93.06 98.67 67.09 0.00 0.00
7
+ ATOM 7 C PTH 1 93.06 99.67 67.09 0.00 0.00
8
+ ATOM 8 C PTH 1 93.06 99.67 68.09 0.00 0.00
9
+ ATOM 9 C PTH 1 93.06 99.67 69.09 0.00 0.00
10
+ ATOM 10 C PTH 1 93.06 100.67 67.09 0.00 0.00
11
+ ATOM 11 C PTH 1 93.06 100.67 68.09 0.00 0.00
12
+ ATOM 12 C PTH 1 93.06 100.67 69.09 0.00 0.00
13
+ ATOM 13 C PTH 1 93.06 101.67 67.09 0.00 0.00
14
+ ATOM 14 C PTH 1 93.06 101.67 68.09 0.00 0.00
15
+ ATOM 15 C PTH 1 93.06 101.67 69.09 0.00 0.00
16
+ ATOM 16 C PTH 1 93.06 102.67 68.09 0.00 0.00
17
+ ATOM 17 C PTH 1 93.06 102.67 69.09 0.00 0.00
18
+ ATOM 18 C PTH 1 94.06 98.67 66.09 0.00 0.00
19
+ ATOM 19 C PTH 1 94.06 98.67 67.09 0.00 0.00
20
+ ATOM 20 C PTH 1 94.06 98.67 68.09 0.00 0.00
21
+ ATOM 21 C PTH 1 94.06 98.67 69.09 0.00 0.00
22
+ ATOM 22 C PTH 1 94.06 99.67 66.09 0.00 0.00
23
+ ATOM 23 C PTH 1 94.06 99.67 67.09 0.00 0.00
24
+ ATOM 24 C PTH 1 94.06 99.67 68.09 0.00 0.00
25
+ ATOM 25 C PTH 1 94.06 99.67 69.09 0.00 0.00
26
+ ATOM 26 C PTH 1 94.06 99.67 70.09 0.00 0.00
27
+ ATOM 27 C PTH 1 94.06 100.67 66.09 0.00 0.00
28
+ ATOM 28 C PTH 1 94.06 100.67 67.09 0.00 0.00
29
+ ATOM 29 C PTH 1 94.06 100.67 68.09 0.00 0.00
30
+ ATOM 30 C PTH 1 94.06 100.67 69.09 0.00 0.00
31
+ ATOM 31 C PTH 1 94.06 100.67 70.09 0.00 0.00
32
+ ATOM 32 C PTH 1 94.06 101.67 66.09 0.00 0.00
33
+ ATOM 33 C PTH 1 94.06 101.67 67.09 0.00 0.00
34
+ ATOM 34 C PTH 1 94.06 101.67 68.09 0.00 0.00
35
+ ATOM 35 C PTH 1 94.06 101.67 69.09 0.00 0.00
36
+ ATOM 36 C PTH 1 94.06 102.67 67.09 0.00 0.00
37
+ ATOM 37 C PTH 1 94.06 102.67 68.09 0.00 0.00
38
+ ATOM 38 C PTH 1 94.06 102.67 69.09 0.00 0.00
39
+ ATOM 39 C PTH 1 95.06 98.67 66.09 0.00 0.00
40
+ ATOM 40 C PTH 1 95.06 98.67 67.09 0.00 0.00
41
+ ATOM 41 C PTH 1 95.06 98.67 68.09 0.00 0.00
42
+ ATOM 42 C PTH 1 95.06 98.67 69.09 0.00 0.00
43
+ ATOM 43 C PTH 1 95.06 99.67 66.09 0.00 0.00
44
+ ATOM 44 C PTH 1 95.06 99.67 67.09 0.00 0.00
45
+ ATOM 45 C PTH 1 95.06 99.67 68.09 0.00 0.00
46
+ ATOM 46 C PTH 1 95.06 99.67 69.09 0.00 0.00
47
+ ATOM 47 C PTH 1 95.06 99.67 70.09 0.00 0.00
48
+ ATOM 48 C PTH 1 95.06 100.67 66.09 0.00 0.00
49
+ ATOM 49 C PTH 1 95.06 100.67 67.09 0.00 0.00
50
+ ATOM 50 C PTH 1 95.06 100.67 68.09 0.00 0.00
51
+ ATOM 51 C PTH 1 95.06 100.67 69.09 0.00 0.00
52
+ ATOM 52 C PTH 1 95.06 100.67 70.09 0.00 0.00
53
+ ATOM 53 C PTH 1 95.06 101.67 66.09 0.00 0.00
54
+ ATOM 54 C PTH 1 95.06 101.67 67.09 0.00 0.00
55
+ ATOM 55 C PTH 1 95.06 101.67 68.09 0.00 0.00
56
+ ATOM 56 C PTH 1 95.06 101.67 69.09 0.00 0.00
57
+ ATOM 57 C PTH 1 95.06 101.67 70.09 0.00 0.00
58
+ ATOM 58 C PTH 1 95.06 102.67 67.09 0.00 0.00
59
+ ATOM 59 C PTH 1 95.06 102.67 68.09 0.00 0.00
60
+ ATOM 60 C PTH 1 96.06 98.67 67.09 0.00 0.00
61
+ ATOM 61 C PTH 1 96.06 98.67 68.09 0.00 0.00
62
+ ATOM 62 C PTH 1 96.06 98.67 69.09 0.00 0.00
63
+ ATOM 63 C PTH 1 96.06 99.67 66.09 0.00 0.00
64
+ ATOM 64 C PTH 1 96.06 99.67 67.09 0.00 0.00
65
+ ATOM 65 C PTH 1 96.06 99.67 68.09 0.00 0.00
66
+ ATOM 66 C PTH 1 96.06 99.67 69.09 0.00 0.00
67
+ ATOM 67 C PTH 1 96.06 99.67 70.09 0.00 0.00
68
+ ATOM 68 C PTH 1 96.06 100.67 66.09 0.00 0.00
69
+ ATOM 69 C PTH 1 96.06 100.67 67.09 0.00 0.00
70
+ ATOM 70 C PTH 1 96.06 100.67 68.09 0.00 0.00
71
+ ATOM 71 C PTH 1 96.06 100.67 69.09 0.00 0.00
72
+ ATOM 72 C PTH 1 96.06 100.67 70.09 0.00 0.00
73
+ ATOM 73 C PTH 1 96.06 101.67 66.09 0.00 0.00
74
+ ATOM 74 C PTH 1 96.06 101.67 67.09 0.00 0.00
75
+ ATOM 75 C PTH 1 96.06 101.67 68.09 0.00 0.00
76
+ ATOM 76 C PTH 1 96.06 101.67 69.09 0.00 0.00
77
+ ATOM 77 C PTH 1 96.06 101.67 70.09 0.00 0.00
78
+ ATOM 78 C PTH 1 96.06 102.67 67.09 0.00 0.00
79
+ ATOM 79 C PTH 1 96.06 102.67 68.09 0.00 0.00
80
+ ATOM 80 C PTH 1 97.06 99.67 66.09 0.00 0.00
81
+ ATOM 81 C PTH 1 97.06 99.67 67.09 0.00 0.00
82
+ ATOM 82 C PTH 1 97.06 99.67 68.09 0.00 0.00
83
+ ATOM 83 C PTH 1 97.06 99.67 69.09 0.00 0.00
84
+ ATOM 84 C PTH 1 97.06 99.67 70.09 0.00 0.00
85
+ ATOM 85 C PTH 1 97.06 100.67 66.09 0.00 0.00
86
+ ATOM 86 C PTH 1 97.06 100.67 67.09 0.00 0.00
87
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88
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89
+ ATOM 89 C PTH 1 97.06 100.67 70.09 0.00 0.00
90
+ ATOM 90 C PTH 1 97.06 101.67 66.09 0.00 0.00
91
+ ATOM 91 C PTH 1 97.06 101.67 67.09 0.00 0.00
92
+ ATOM 92 C PTH 1 97.06 101.67 68.09 0.00 0.00
93
+ ATOM 93 C PTH 1 97.06 101.67 69.09 0.00 0.00
94
+ ATOM 94 C PTH 1 97.06 102.67 67.09 0.00 0.00
data/files/A002X/structure.pdb ADDED
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1
+ ATOM 1 C PTH 1 66.85 57.88 36.84 0.00 0.00
2
+ ATOM 2 C PTH 1 66.85 58.88 35.84 0.00 0.00
3
+ ATOM 3 C PTH 1 66.85 58.88 36.84 0.00 0.00
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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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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47
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48
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49
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50
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51
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52
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53
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54
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55
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56
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57
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58
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59
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60
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61
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62
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63
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64
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65
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66
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67
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68
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69
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70
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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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79
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80
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81
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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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90
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91
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92
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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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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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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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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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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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140
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141
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142
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143
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144
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145
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146
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147
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148
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149
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150
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151
+ ATOM 151 C PTH 1 69.85 65.88 36.84 0.00 0.00
152
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153
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154
+ ATOM 154 C PTH 1 69.85 66.88 36.84 0.00 0.00
155
+ ATOM 155 C PTH 1 69.85 68.88 37.84 0.00 0.00
156
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157
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158
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159
+ ATOM 159 C PTH 1 69.85 69.88 36.84 0.00 0.00
160
+ ATOM 160 C PTH 1 69.85 69.88 37.84 0.00 0.00
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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166
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167
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168
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169
+ ATOM 169 C PTH 1 69.85 70.88 41.84 0.00 0.00
170
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171
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172
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173
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174
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175
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176
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177
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178
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179
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180
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181
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182
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183
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184
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185
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186
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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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193
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194
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195
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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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204
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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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211
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212
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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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219
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220
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221
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222
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223
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224
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225
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226
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227
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228
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229
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230
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231
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232
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233
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234
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235
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236
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237
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238
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239
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240
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241
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242
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243
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244
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245
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246
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247
+ ATOM 247 C PTH 1 70.85 69.88 35.84 0.00 0.00
248
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249
+ ATOM 249 C PTH 1 70.85 69.88 37.84 0.00 0.00
250
+ ATOM 250 C PTH 1 70.85 69.88 38.84 0.00 0.00
251
+ ATOM 251 C PTH 1 70.85 69.88 39.84 0.00 0.00
252
+ ATOM 252 C PTH 1 70.85 69.88 40.84 0.00 0.00
253
+ ATOM 253 C PTH 1 70.85 69.88 41.84 0.00 0.00
254
+ ATOM 254 C PTH 1 70.85 70.88 34.84 0.00 0.00
255
+ ATOM 255 C PTH 1 70.85 70.88 35.84 0.00 0.00
256
+ ATOM 256 C PTH 1 70.85 70.88 36.84 0.00 0.00
257
+ ATOM 257 C PTH 1 70.85 70.88 37.84 0.00 0.00
258
+ ATOM 258 C PTH 1 70.85 70.88 38.84 0.00 0.00
259
+ ATOM 259 C PTH 1 70.85 70.88 39.84 0.00 0.00
260
+ ATOM 260 C PTH 1 70.85 70.88 40.84 0.00 0.00
261
+ ATOM 261 C PTH 1 70.85 70.88 41.84 0.00 0.00
262
+ ATOM 262 C PTH 1 70.85 71.88 35.84 0.00 0.00
263
+ ATOM 263 C PTH 1 70.85 71.88 36.84 0.00 0.00
264
+ ATOM 264 C PTH 1 70.85 71.88 37.84 0.00 0.00
265
+ ATOM 265 C PTH 1 70.85 71.88 38.84 0.00 0.00
266
+ ATOM 266 C PTH 1 70.85 71.88 39.84 0.00 0.00
267
+ ATOM 267 C PTH 1 70.85 71.88 40.84 0.00 0.00
268
+ ATOM 268 C PTH 1 70.85 72.88 35.84 0.00 0.00
269
+ ATOM 269 C PTH 1 70.85 72.88 36.84 0.00 0.00
270
+ ATOM 270 C PTH 1 70.85 72.88 37.84 0.00 0.00
271
+ ATOM 271 C PTH 1 70.85 72.88 38.84 0.00 0.00
272
+ ATOM 272 C PTH 1 70.85 72.88 39.84 0.00 0.00
273
+ ATOM 273 C PTH 1 71.85 61.88 35.84 0.00 0.00
274
+ ATOM 274 C PTH 1 71.85 61.88 36.84 0.00 0.00
275
+ ATOM 275 C PTH 1 71.85 61.88 37.84 0.00 0.00
276
+ ATOM 276 C PTH 1 71.85 62.88 34.84 0.00 0.00
277
+ ATOM 277 C PTH 1 71.85 62.88 35.84 0.00 0.00
278
+ ATOM 278 C PTH 1 71.85 62.88 36.84 0.00 0.00
279
+ ATOM 279 C PTH 1 71.85 62.88 37.84 0.00 0.00
280
+ ATOM 280 C PTH 1 71.85 63.88 34.84 0.00 0.00
281
+ ATOM 281 C PTH 1 71.85 63.88 35.84 0.00 0.00
282
+ ATOM 282 C PTH 1 71.85 63.88 36.84 0.00 0.00
283
+ ATOM 283 C PTH 1 71.85 63.88 37.84 0.00 0.00
284
+ ATOM 284 C PTH 1 71.85 63.88 38.84 0.00 0.00
285
+ ATOM 285 C PTH 1 71.85 64.88 33.84 0.00 0.00
286
+ ATOM 286 C PTH 1 71.85 64.88 34.84 0.00 0.00
287
+ ATOM 287 C PTH 1 71.85 64.88 35.84 0.00 0.00
288
+ ATOM 288 C PTH 1 71.85 64.88 36.84 0.00 0.00
289
+ ATOM 289 C PTH 1 71.85 64.88 37.84 0.00 0.00
290
+ ATOM 290 C PTH 1 71.85 64.88 38.84 0.00 0.00
291
+ ATOM 291 C PTH 1 71.85 65.88 33.84 0.00 0.00
292
+ ATOM 292 C PTH 1 71.85 65.88 34.84 0.00 0.00
293
+ ATOM 293 C PTH 1 71.85 65.88 35.84 0.00 0.00
294
+ ATOM 294 C PTH 1 71.85 65.88 36.84 0.00 0.00
295
+ ATOM 295 C PTH 1 71.85 65.88 37.84 0.00 0.00
296
+ ATOM 296 C PTH 1 71.85 65.88 38.84 0.00 0.00
297
+ ATOM 297 C PTH 1 71.85 65.88 39.84 0.00 0.00
298
+ ATOM 298 C PTH 1 71.85 66.88 33.84 0.00 0.00
299
+ ATOM 299 C PTH 1 71.85 66.88 34.84 0.00 0.00
300
+ ATOM 300 C PTH 1 71.85 66.88 35.84 0.00 0.00
301
+ ATOM 301 C PTH 1 71.85 66.88 36.84 0.00 0.00
302
+ ATOM 302 C PTH 1 71.85 66.88 37.84 0.00 0.00
303
+ ATOM 303 C PTH 1 71.85 66.88 38.84 0.00 0.00
304
+ ATOM 304 C PTH 1 71.85 66.88 39.84 0.00 0.00
305
+ ATOM 305 C PTH 1 71.85 66.88 40.84 0.00 0.00
306
+ ATOM 306 C PTH 1 71.85 67.88 33.84 0.00 0.00
307
+ ATOM 307 C PTH 1 71.85 67.88 34.84 0.00 0.00
308
+ ATOM 308 C PTH 1 71.85 67.88 35.84 0.00 0.00
309
+ ATOM 309 C PTH 1 71.85 67.88 36.84 0.00 0.00
310
+ ATOM 310 C PTH 1 71.85 67.88 37.84 0.00 0.00
311
+ ATOM 311 C PTH 1 71.85 67.88 38.84 0.00 0.00
312
+ ATOM 312 C PTH 1 71.85 67.88 39.84 0.00 0.00
313
+ ATOM 313 C PTH 1 71.85 67.88 40.84 0.00 0.00
314
+ ATOM 314 C PTH 1 71.85 68.88 33.84 0.00 0.00
315
+ ATOM 315 C PTH 1 71.85 68.88 34.84 0.00 0.00
316
+ ATOM 316 C PTH 1 71.85 68.88 35.84 0.00 0.00
317
+ ATOM 317 C PTH 1 71.85 68.88 36.84 0.00 0.00
318
+ ATOM 318 C PTH 1 71.85 68.88 37.84 0.00 0.00
319
+ ATOM 319 C PTH 1 71.85 68.88 38.84 0.00 0.00
320
+ ATOM 320 C PTH 1 71.85 68.88 39.84 0.00 0.00
321
+ ATOM 321 C PTH 1 71.85 68.88 40.84 0.00 0.00
322
+ ATOM 322 C PTH 1 71.85 69.88 33.84 0.00 0.00
323
+ ATOM 323 C PTH 1 71.85 69.88 34.84 0.00 0.00
324
+ ATOM 324 C PTH 1 71.85 69.88 35.84 0.00 0.00
325
+ ATOM 325 C PTH 1 71.85 69.88 36.84 0.00 0.00
326
+ ATOM 326 C PTH 1 71.85 69.88 37.84 0.00 0.00
327
+ ATOM 327 C PTH 1 71.85 69.88 38.84 0.00 0.00
328
+ ATOM 328 C PTH 1 71.85 69.88 39.84 0.00 0.00
329
+ ATOM 329 C PTH 1 71.85 69.88 40.84 0.00 0.00
330
+ ATOM 330 C PTH 1 71.85 70.88 33.84 0.00 0.00
331
+ ATOM 331 C PTH 1 71.85 70.88 34.84 0.00 0.00
332
+ ATOM 332 C PTH 1 71.85 70.88 35.84 0.00 0.00
333
+ ATOM 333 C PTH 1 71.85 70.88 36.84 0.00 0.00
334
+ ATOM 334 C PTH 1 71.85 70.88 37.84 0.00 0.00
335
+ ATOM 335 C PTH 1 71.85 70.88 38.84 0.00 0.00
336
+ ATOM 336 C PTH 1 71.85 70.88 39.84 0.00 0.00
337
+ ATOM 337 C PTH 1 71.85 70.88 40.84 0.00 0.00
338
+ ATOM 338 C PTH 1 71.85 71.88 33.84 0.00 0.00
339
+ ATOM 339 C PTH 1 71.85 71.88 34.84 0.00 0.00
340
+ ATOM 340 C PTH 1 71.85 71.88 35.84 0.00 0.00
341
+ ATOM 341 C PTH 1 71.85 71.88 36.84 0.00 0.00
342
+ ATOM 342 C PTH 1 71.85 71.88 37.84 0.00 0.00
343
+ ATOM 343 C PTH 1 71.85 71.88 38.84 0.00 0.00
344
+ ATOM 344 C PTH 1 71.85 71.88 39.84 0.00 0.00
345
+ ATOM 345 C PTH 1 71.85 71.88 40.84 0.00 0.00
346
+ ATOM 346 C PTH 1 71.85 72.88 34.84 0.00 0.00
347
+ ATOM 347 C PTH 1 71.85 72.88 35.84 0.00 0.00
348
+ ATOM 348 C PTH 1 71.85 72.88 36.84 0.00 0.00
349
+ ATOM 349 C PTH 1 71.85 72.88 37.84 0.00 0.00
350
+ ATOM 350 C PTH 1 71.85 72.88 38.84 0.00 0.00
351
+ ATOM 351 C PTH 1 72.85 63.88 35.84 0.00 0.00
352
+ ATOM 352 C PTH 1 72.85 63.88 36.84 0.00 0.00
353
+ ATOM 353 C PTH 1 72.85 63.88 37.84 0.00 0.00
354
+ ATOM 354 C PTH 1 72.85 64.88 33.84 0.00 0.00
355
+ ATOM 355 C PTH 1 72.85 64.88 34.84 0.00 0.00
356
+ ATOM 356 C PTH 1 72.85 64.88 35.84 0.00 0.00
357
+ ATOM 357 C PTH 1 72.85 64.88 36.84 0.00 0.00
358
+ ATOM 358 C PTH 1 72.85 64.88 37.84 0.00 0.00
359
+ ATOM 359 C PTH 1 72.85 64.88 38.84 0.00 0.00
360
+ ATOM 360 C PTH 1 72.85 65.88 32.84 0.00 0.00
361
+ ATOM 361 C PTH 1 72.85 65.88 33.84 0.00 0.00
362
+ ATOM 362 C PTH 1 72.85 65.88 34.84 0.00 0.00
363
+ ATOM 363 C PTH 1 72.85 65.88 35.84 0.00 0.00
364
+ ATOM 364 C PTH 1 72.85 65.88 36.84 0.00 0.00
365
+ ATOM 365 C PTH 1 72.85 65.88 37.84 0.00 0.00
366
+ ATOM 366 C PTH 1 72.85 65.88 38.84 0.00 0.00
367
+ ATOM 367 C PTH 1 72.85 65.88 39.84 0.00 0.00
368
+ ATOM 368 C PTH 1 72.85 66.88 32.84 0.00 0.00
369
+ ATOM 369 C PTH 1 72.85 66.88 33.84 0.00 0.00
370
+ ATOM 370 C PTH 1 72.85 66.88 34.84 0.00 0.00
371
+ ATOM 371 C PTH 1 72.85 66.88 35.84 0.00 0.00
372
+ ATOM 372 C PTH 1 72.85 66.88 36.84 0.00 0.00
373
+ ATOM 373 C PTH 1 72.85 66.88 37.84 0.00 0.00
374
+ ATOM 374 C PTH 1 72.85 66.88 38.84 0.00 0.00
375
+ ATOM 375 C PTH 1 72.85 66.88 39.84 0.00 0.00
376
+ ATOM 376 C PTH 1 72.85 66.88 40.84 0.00 0.00
377
+ ATOM 377 C PTH 1 72.85 67.88 32.84 0.00 0.00
378
+ ATOM 378 C PTH 1 72.85 67.88 33.84 0.00 0.00
379
+ ATOM 379 C PTH 1 72.85 67.88 34.84 0.00 0.00
380
+ ATOM 380 C PTH 1 72.85 67.88 35.84 0.00 0.00
381
+ ATOM 381 C PTH 1 72.85 67.88 36.84 0.00 0.00
382
+ ATOM 382 C PTH 1 72.85 67.88 37.84 0.00 0.00
383
+ ATOM 383 C PTH 1 72.85 67.88 38.84 0.00 0.00
384
+ ATOM 384 C PTH 1 72.85 67.88 39.84 0.00 0.00
385
+ ATOM 385 C PTH 1 72.85 67.88 40.84 0.00 0.00
386
+ ATOM 386 C PTH 1 72.85 68.88 32.84 0.00 0.00
387
+ ATOM 387 C PTH 1 72.85 68.88 33.84 0.00 0.00
388
+ ATOM 388 C PTH 1 72.85 68.88 34.84 0.00 0.00
389
+ ATOM 389 C PTH 1 72.85 68.88 35.84 0.00 0.00
390
+ ATOM 390 C PTH 1 72.85 68.88 36.84 0.00 0.00
391
+ ATOM 391 C PTH 1 72.85 68.88 37.84 0.00 0.00
392
+ ATOM 392 C PTH 1 72.85 68.88 38.84 0.00 0.00
393
+ ATOM 393 C PTH 1 72.85 68.88 39.84 0.00 0.00
394
+ ATOM 394 C PTH 1 72.85 68.88 40.84 0.00 0.00
395
+ ATOM 395 C PTH 1 72.85 69.88 32.84 0.00 0.00
396
+ ATOM 396 C PTH 1 72.85 69.88 33.84 0.00 0.00
397
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398
+ ATOM 398 C PTH 1 72.85 69.88 35.84 0.00 0.00
399
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400
+ ATOM 400 C PTH 1 72.85 69.88 37.84 0.00 0.00
401
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402
+ ATOM 402 C PTH 1 72.85 69.88 39.84 0.00 0.00
403
+ ATOM 403 C PTH 1 72.85 69.88 40.84 0.00 0.00
404
+ ATOM 404 C PTH 1 72.85 70.88 32.84 0.00 0.00
405
+ ATOM 405 C PTH 1 72.85 70.88 33.84 0.00 0.00
406
+ ATOM 406 C PTH 1 72.85 70.88 34.84 0.00 0.00
407
+ ATOM 407 C PTH 1 72.85 70.88 35.84 0.00 0.00
408
+ ATOM 408 C PTH 1 72.85 70.88 36.84 0.00 0.00
409
+ ATOM 409 C PTH 1 72.85 70.88 37.84 0.00 0.00
410
+ ATOM 410 C PTH 1 72.85 70.88 38.84 0.00 0.00
411
+ ATOM 411 C PTH 1 72.85 70.88 39.84 0.00 0.00
412
+ ATOM 412 C PTH 1 72.85 70.88 40.84 0.00 0.00
413
+ ATOM 413 C PTH 1 72.85 71.88 32.84 0.00 0.00
414
+ ATOM 414 C PTH 1 72.85 71.88 33.84 0.00 0.00
415
+ ATOM 415 C PTH 1 72.85 71.88 34.84 0.00 0.00
416
+ ATOM 416 C PTH 1 72.85 71.88 35.84 0.00 0.00
417
+ ATOM 417 C PTH 1 72.85 71.88 36.84 0.00 0.00
418
+ ATOM 418 C PTH 1 72.85 71.88 37.84 0.00 0.00
419
+ ATOM 419 C PTH 1 72.85 71.88 38.84 0.00 0.00
420
+ ATOM 420 C PTH 1 72.85 71.88 39.84 0.00 0.00
421
+ ATOM 421 C PTH 1 72.85 72.88 33.84 0.00 0.00
422
+ ATOM 422 C PTH 1 72.85 72.88 34.84 0.00 0.00
423
+ ATOM 423 C PTH 1 72.85 72.88 35.84 0.00 0.00
424
+ ATOM 424 C PTH 1 72.85 72.88 36.84 0.00 0.00
425
+ ATOM 425 C PTH 1 72.85 72.88 37.84 0.00 0.00
426
+ ATOM 426 C PTH 1 72.85 72.88 38.84 0.00 0.00
427
+ ATOM 427 C PTH 1 73.85 63.88 35.84 0.00 0.00
428
+ ATOM 428 C PTH 1 73.85 63.88 36.84 0.00 0.00
429
+ ATOM 429 C PTH 1 73.85 64.88 33.84 0.00 0.00
430
+ ATOM 430 C PTH 1 73.85 64.88 34.84 0.00 0.00
431
+ ATOM 431 C PTH 1 73.85 64.88 35.84 0.00 0.00
432
+ ATOM 432 C PTH 1 73.85 64.88 36.84 0.00 0.00
433
+ ATOM 433 C PTH 1 73.85 64.88 37.84 0.00 0.00
434
+ ATOM 434 C PTH 1 73.85 64.88 38.84 0.00 0.00
435
+ ATOM 435 C PTH 1 73.85 65.88 32.84 0.00 0.00
436
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437
+ ATOM 437 C PTH 1 73.85 65.88 34.84 0.00 0.00
438
+ ATOM 438 C PTH 1 73.85 65.88 35.84 0.00 0.00
439
+ ATOM 439 C PTH 1 73.85 65.88 36.84 0.00 0.00
440
+ ATOM 440 C PTH 1 73.85 65.88 37.84 0.00 0.00
441
+ ATOM 441 C PTH 1 73.85 65.88 38.84 0.00 0.00
442
+ ATOM 442 C PTH 1 73.85 66.88 32.84 0.00 0.00
443
+ ATOM 443 C PTH 1 73.85 66.88 33.84 0.00 0.00
444
+ ATOM 444 C PTH 1 73.85 66.88 34.84 0.00 0.00
445
+ ATOM 445 C PTH 1 73.85 66.88 35.84 0.00 0.00
446
+ ATOM 446 C PTH 1 73.85 66.88 36.84 0.00 0.00
447
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448
+ ATOM 448 C PTH 1 73.85 66.88 38.84 0.00 0.00
449
+ ATOM 449 C PTH 1 73.85 66.88 39.84 0.00 0.00
450
+ ATOM 450 C PTH 1 73.85 67.88 32.84 0.00 0.00
451
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452
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453
+ ATOM 453 C PTH 1 73.85 67.88 35.84 0.00 0.00
454
+ ATOM 454 C PTH 1 73.85 67.88 36.84 0.00 0.00
455
+ ATOM 455 C PTH 1 73.85 67.88 37.84 0.00 0.00
456
+ ATOM 456 C PTH 1 73.85 67.88 38.84 0.00 0.00
457
+ ATOM 457 C PTH 1 73.85 67.88 39.84 0.00 0.00
458
+ ATOM 458 C PTH 1 73.85 67.88 40.84 0.00 0.00
459
+ ATOM 459 C PTH 1 73.85 68.88 32.84 0.00 0.00
460
+ ATOM 460 C PTH 1 73.85 68.88 33.84 0.00 0.00
461
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462
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463
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464
+ ATOM 464 C PTH 1 73.85 68.88 37.84 0.00 0.00
465
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466
+ ATOM 466 C PTH 1 73.85 68.88 39.84 0.00 0.00
467
+ ATOM 467 C PTH 1 73.85 68.88 40.84 0.00 0.00
468
+ ATOM 468 C PTH 1 73.85 69.88 32.84 0.00 0.00
469
+ ATOM 469 C PTH 1 73.85 69.88 33.84 0.00 0.00
470
+ ATOM 470 C PTH 1 73.85 69.88 34.84 0.00 0.00
471
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472
+ ATOM 472 C PTH 1 73.85 69.88 36.84 0.00 0.00
473
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474
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475
+ ATOM 475 C PTH 1 73.85 69.88 39.84 0.00 0.00
476
+ ATOM 476 C PTH 1 73.85 69.88 40.84 0.00 0.00
477
+ ATOM 477 C PTH 1 73.85 70.88 32.84 0.00 0.00
478
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479
+ ATOM 479 C PTH 1 73.85 70.88 34.84 0.00 0.00
480
+ ATOM 480 C PTH 1 73.85 70.88 35.84 0.00 0.00
481
+ ATOM 481 C PTH 1 73.85 70.88 36.84 0.00 0.00
482
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483
+ ATOM 483 C PTH 1 73.85 70.88 38.84 0.00 0.00
484
+ ATOM 484 C PTH 1 73.85 70.88 39.84 0.00 0.00
485
+ ATOM 485 C PTH 1 73.85 71.88 32.84 0.00 0.00
486
+ ATOM 486 C PTH 1 73.85 71.88 33.84 0.00 0.00
487
+ ATOM 487 C PTH 1 73.85 71.88 34.84 0.00 0.00
488
+ ATOM 488 C PTH 1 73.85 71.88 35.84 0.00 0.00
489
+ ATOM 489 C PTH 1 73.85 71.88 36.84 0.00 0.00
490
+ ATOM 490 C PTH 1 73.85 71.88 37.84 0.00 0.00
491
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492
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493
+ ATOM 493 C PTH 1 73.85 72.88 34.84 0.00 0.00
494
+ ATOM 494 C PTH 1 73.85 72.88 35.84 0.00 0.00
495
+ ATOM 495 C PTH 1 74.85 64.88 36.84 0.00 0.00
496
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497
+ ATOM 497 C PTH 1 74.85 65.88 33.84 0.00 0.00
498
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499
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500
+ ATOM 500 C PTH 1 74.85 65.88 36.84 0.00 0.00
501
+ ATOM 501 C PTH 1 74.85 65.88 37.84 0.00 0.00
502
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503
+ ATOM 503 C PTH 1 74.85 66.88 32.84 0.00 0.00
504
+ ATOM 504 C PTH 1 74.85 66.88 33.84 0.00 0.00
505
+ ATOM 505 C PTH 1 74.85 66.88 34.84 0.00 0.00
506
+ ATOM 506 C PTH 1 74.85 66.88 35.84 0.00 0.00
507
+ ATOM 507 C PTH 1 74.85 66.88 36.84 0.00 0.00
508
+ ATOM 508 C PTH 1 74.85 66.88 37.84 0.00 0.00
509
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510
+ ATOM 510 C PTH 1 74.85 66.88 39.84 0.00 0.00
511
+ ATOM 511 C PTH 1 74.85 67.88 32.84 0.00 0.00
512
+ ATOM 512 C PTH 1 74.85 67.88 33.84 0.00 0.00
513
+ ATOM 513 C PTH 1 74.85 67.88 34.84 0.00 0.00
514
+ ATOM 514 C PTH 1 74.85 67.88 35.84 0.00 0.00
515
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516
+ ATOM 516 C PTH 1 74.85 67.88 37.84 0.00 0.00
517
+ ATOM 517 C PTH 1 74.85 67.88 38.84 0.00 0.00
518
+ ATOM 518 C PTH 1 74.85 67.88 39.84 0.00 0.00
519
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520
+ ATOM 520 C PTH 1 74.85 68.88 33.84 0.00 0.00
521
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522
+ ATOM 522 C PTH 1 74.85 68.88 35.84 0.00 0.00
523
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524
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525
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526
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527
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528
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529
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530
+ ATOM 530 C PTH 1 74.85 69.88 35.84 0.00 0.00
531
+ ATOM 531 C PTH 1 74.85 69.88 36.84 0.00 0.00
532
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533
+ ATOM 533 C PTH 1 74.85 70.88 32.84 0.00 0.00
534
+ ATOM 534 C PTH 1 74.85 70.88 33.84 0.00 0.00
535
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536
+ ATOM 536 C PTH 1 74.85 70.88 35.84 0.00 0.00
537
+ ATOM 537 C PTH 1 74.85 70.88 36.84 0.00 0.00
538
+ ATOM 538 C PTH 1 74.85 71.88 32.84 0.00 0.00
539
+ ATOM 539 C PTH 1 74.85 71.88 33.84 0.00 0.00
540
+ ATOM 540 C PTH 1 74.85 71.88 34.84 0.00 0.00
541
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542
+ ATOM 542 C PTH 1 74.85 72.88 34.84 0.00 0.00
543
+ ATOM 543 C PTH 1 74.85 72.88 35.84 0.00 0.00
544
+ ATOM 544 C PTH 1 75.85 66.88 33.84 0.00 0.00
545
+ ATOM 545 C PTH 1 75.85 67.88 32.84 0.00 0.00
546
+ ATOM 546 C PTH 1 75.85 67.88 33.84 0.00 0.00
547
+ ATOM 547 C PTH 1 75.85 67.88 34.84 0.00 0.00
548
+ ATOM 548 C PTH 1 75.85 67.88 35.84 0.00 0.00
549
+ ATOM 549 C PTH 1 75.85 68.88 32.84 0.00 0.00
550
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551
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579
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580
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584
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585
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590
+ ATOM 590 C PTH 1 77.85 71.88 33.84 0.00 0.00
data/files/A003D/pocket_02.pdb ADDED
@@ -0,0 +1,412 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 C PTH 1 51.85 74.88 28.84 0.00 0.00
2
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3
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31
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51
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53
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57
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71
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72
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89
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91
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93
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95
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96
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97
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102
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103
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133
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134
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135
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136
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142
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146
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148
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149
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150
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151
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152
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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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161
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164
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168
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169
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170
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174
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175
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176
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180
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182
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183
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184
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186
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187
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188
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189
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195
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208
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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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219
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220
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221
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222
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224
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225
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226
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227
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228
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229
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230
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231
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232
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233
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234
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235
+ ATOM 235 C PTH 1 55.85 76.88 33.84 0.00 0.00
236
+ ATOM 236 C PTH 1 55.85 76.88 34.84 0.00 0.00
237
+ ATOM 237 C PTH 1 55.85 76.88 35.84 0.00 0.00
238
+ ATOM 238 C PTH 1 56.85 67.88 37.84 0.00 0.00
239
+ ATOM 239 C PTH 1 56.85 67.88 38.84 0.00 0.00
240
+ ATOM 240 C PTH 1 56.85 67.88 39.84 0.00 0.00
241
+ ATOM 241 C PTH 1 56.85 68.88 37.84 0.00 0.00
242
+ ATOM 242 C PTH 1 56.85 68.88 38.84 0.00 0.00
243
+ ATOM 243 C PTH 1 56.85 68.88 39.84 0.00 0.00
244
+ ATOM 244 C PTH 1 56.85 68.88 40.84 0.00 0.00
245
+ ATOM 245 C PTH 1 56.85 69.88 36.84 0.00 0.00
246
+ ATOM 246 C PTH 1 56.85 69.88 37.84 0.00 0.00
247
+ ATOM 247 C PTH 1 56.85 69.88 38.84 0.00 0.00
248
+ ATOM 248 C PTH 1 56.85 69.88 39.84 0.00 0.00
249
+ ATOM 249 C PTH 1 56.85 69.88 40.84 0.00 0.00
250
+ ATOM 250 C PTH 1 56.85 70.88 35.84 0.00 0.00
251
+ ATOM 251 C PTH 1 56.85 70.88 36.84 0.00 0.00
252
+ ATOM 252 C PTH 1 56.85 70.88 37.84 0.00 0.00
253
+ ATOM 253 C PTH 1 56.85 70.88 38.84 0.00 0.00
254
+ ATOM 254 C PTH 1 56.85 70.88 39.84 0.00 0.00
255
+ ATOM 255 C PTH 1 56.85 70.88 40.84 0.00 0.00
256
+ ATOM 256 C PTH 1 56.85 71.88 35.84 0.00 0.00
257
+ ATOM 257 C PTH 1 56.85 71.88 36.84 0.00 0.00
258
+ ATOM 258 C PTH 1 56.85 71.88 37.84 0.00 0.00
259
+ ATOM 259 C PTH 1 56.85 71.88 38.84 0.00 0.00
260
+ ATOM 260 C PTH 1 56.85 71.88 39.84 0.00 0.00
261
+ ATOM 261 C PTH 1 56.85 71.88 40.84 0.00 0.00
262
+ ATOM 262 C PTH 1 56.85 72.88 32.84 0.00 0.00
263
+ ATOM 263 C PTH 1 56.85 72.88 33.84 0.00 0.00
264
+ ATOM 264 C PTH 1 56.85 72.88 34.84 0.00 0.00
265
+ ATOM 265 C PTH 1 56.85 72.88 35.84 0.00 0.00
266
+ ATOM 266 C PTH 1 56.85 72.88 36.84 0.00 0.00
267
+ ATOM 267 C PTH 1 56.85 72.88 37.84 0.00 0.00
268
+ ATOM 268 C PTH 1 56.85 72.88 38.84 0.00 0.00
269
+ ATOM 269 C PTH 1 56.85 72.88 39.84 0.00 0.00
270
+ ATOM 270 C PTH 1 56.85 72.88 40.84 0.00 0.00
271
+ ATOM 271 C PTH 1 56.85 73.88 32.84 0.00 0.00
272
+ ATOM 272 C PTH 1 56.85 73.88 33.84 0.00 0.00
273
+ ATOM 273 C PTH 1 56.85 73.88 34.84 0.00 0.00
274
+ ATOM 274 C PTH 1 56.85 73.88 35.84 0.00 0.00
275
+ ATOM 275 C PTH 1 56.85 73.88 36.84 0.00 0.00
276
+ ATOM 276 C PTH 1 56.85 73.88 37.84 0.00 0.00
277
+ ATOM 277 C PTH 1 56.85 73.88 38.84 0.00 0.00
278
+ ATOM 278 C PTH 1 56.85 73.88 39.84 0.00 0.00
279
+ ATOM 279 C PTH 1 56.85 73.88 40.84 0.00 0.00
280
+ ATOM 280 C PTH 1 56.85 74.88 32.84 0.00 0.00
281
+ ATOM 281 C PTH 1 56.85 74.88 33.84 0.00 0.00
282
+ ATOM 282 C PTH 1 56.85 74.88 34.84 0.00 0.00
283
+ ATOM 283 C PTH 1 56.85 74.88 35.84 0.00 0.00
284
+ ATOM 284 C PTH 1 56.85 74.88 36.84 0.00 0.00
285
+ ATOM 285 C PTH 1 56.85 74.88 37.84 0.00 0.00
286
+ ATOM 286 C PTH 1 56.85 74.88 38.84 0.00 0.00
287
+ ATOM 287 C PTH 1 56.85 74.88 39.84 0.00 0.00
288
+ ATOM 288 C PTH 1 56.85 75.88 32.84 0.00 0.00
289
+ ATOM 289 C PTH 1 56.85 75.88 33.84 0.00 0.00
290
+ ATOM 290 C PTH 1 56.85 75.88 34.84 0.00 0.00
291
+ ATOM 291 C PTH 1 56.85 75.88 35.84 0.00 0.00
292
+ ATOM 292 C PTH 1 56.85 75.88 36.84 0.00 0.00
293
+ ATOM 293 C PTH 1 56.85 75.88 37.84 0.00 0.00
294
+ ATOM 294 C PTH 1 56.85 75.88 38.84 0.00 0.00
295
+ ATOM 295 C PTH 1 57.85 67.88 37.84 0.00 0.00
296
+ ATOM 296 C PTH 1 57.85 67.88 38.84 0.00 0.00
297
+ ATOM 297 C PTH 1 57.85 67.88 39.84 0.00 0.00
298
+ ATOM 298 C PTH 1 57.85 67.88 40.84 0.00 0.00
299
+ ATOM 299 C PTH 1 57.85 68.88 37.84 0.00 0.00
300
+ ATOM 300 C PTH 1 57.85 68.88 38.84 0.00 0.00
301
+ ATOM 301 C PTH 1 57.85 68.88 39.84 0.00 0.00
302
+ ATOM 302 C PTH 1 57.85 68.88 40.84 0.00 0.00
303
+ ATOM 303 C PTH 1 57.85 69.88 36.84 0.00 0.00
304
+ ATOM 304 C PTH 1 57.85 69.88 37.84 0.00 0.00
305
+ ATOM 305 C PTH 1 57.85 69.88 38.84 0.00 0.00
306
+ ATOM 306 C PTH 1 57.85 69.88 39.84 0.00 0.00
307
+ ATOM 307 C PTH 1 57.85 69.88 40.84 0.00 0.00
308
+ ATOM 308 C PTH 1 57.85 70.88 35.84 0.00 0.00
309
+ ATOM 309 C PTH 1 57.85 70.88 36.84 0.00 0.00
310
+ ATOM 310 C PTH 1 57.85 70.88 37.84 0.00 0.00
311
+ ATOM 311 C PTH 1 57.85 70.88 38.84 0.00 0.00
312
+ ATOM 312 C PTH 1 57.85 70.88 39.84 0.00 0.00
313
+ ATOM 313 C PTH 1 57.85 70.88 40.84 0.00 0.00
314
+ ATOM 314 C PTH 1 57.85 71.88 35.84 0.00 0.00
315
+ ATOM 315 C PTH 1 57.85 71.88 36.84 0.00 0.00
316
+ ATOM 316 C PTH 1 57.85 71.88 37.84 0.00 0.00
317
+ ATOM 317 C PTH 1 57.85 71.88 38.84 0.00 0.00
318
+ ATOM 318 C PTH 1 57.85 71.88 39.84 0.00 0.00
319
+ ATOM 319 C PTH 1 57.85 71.88 40.84 0.00 0.00
320
+ ATOM 320 C PTH 1 57.85 72.88 33.84 0.00 0.00
321
+ ATOM 321 C PTH 1 57.85 72.88 34.84 0.00 0.00
322
+ ATOM 322 C PTH 1 57.85 72.88 35.84 0.00 0.00
323
+ ATOM 323 C PTH 1 57.85 72.88 36.84 0.00 0.00
324
+ ATOM 324 C PTH 1 57.85 72.88 37.84 0.00 0.00
325
+ ATOM 325 C PTH 1 57.85 72.88 38.84 0.00 0.00
326
+ ATOM 326 C PTH 1 57.85 72.88 39.84 0.00 0.00
327
+ ATOM 327 C PTH 1 57.85 72.88 40.84 0.00 0.00
328
+ ATOM 328 C PTH 1 57.85 73.88 32.84 0.00 0.00
329
+ ATOM 329 C PTH 1 57.85 73.88 33.84 0.00 0.00
330
+ ATOM 330 C PTH 1 57.85 73.88 34.84 0.00 0.00
331
+ ATOM 331 C PTH 1 57.85 73.88 35.84 0.00 0.00
332
+ ATOM 332 C PTH 1 57.85 73.88 36.84 0.00 0.00
333
+ ATOM 333 C PTH 1 57.85 73.88 37.84 0.00 0.00
334
+ ATOM 334 C PTH 1 57.85 73.88 38.84 0.00 0.00
335
+ ATOM 335 C PTH 1 57.85 73.88 39.84 0.00 0.00
336
+ ATOM 336 C PTH 1 57.85 73.88 40.84 0.00 0.00
337
+ ATOM 337 C PTH 1 57.85 74.88 32.84 0.00 0.00
338
+ ATOM 338 C PTH 1 57.85 74.88 33.84 0.00 0.00
339
+ ATOM 339 C PTH 1 57.85 74.88 34.84 0.00 0.00
340
+ ATOM 340 C PTH 1 57.85 74.88 35.84 0.00 0.00
341
+ ATOM 341 C PTH 1 57.85 74.88 36.84 0.00 0.00
342
+ ATOM 342 C PTH 1 57.85 74.88 37.84 0.00 0.00
343
+ ATOM 343 C PTH 1 57.85 74.88 38.84 0.00 0.00
344
+ ATOM 344 C PTH 1 57.85 74.88 39.84 0.00 0.00
345
+ ATOM 345 C PTH 1 57.85 75.88 33.84 0.00 0.00
346
+ ATOM 346 C PTH 1 57.85 75.88 34.84 0.00 0.00
347
+ ATOM 347 C PTH 1 57.85 75.88 35.84 0.00 0.00
348
+ ATOM 348 C PTH 1 57.85 75.88 36.84 0.00 0.00
349
+ ATOM 349 C PTH 1 57.85 75.88 37.84 0.00 0.00
350
+ ATOM 350 C PTH 1 58.85 67.88 38.84 0.00 0.00
351
+ ATOM 351 C PTH 1 58.85 67.88 39.84 0.00 0.00
352
+ ATOM 352 C PTH 1 58.85 67.88 40.84 0.00 0.00
353
+ ATOM 353 C PTH 1 58.85 68.88 38.84 0.00 0.00
354
+ ATOM 354 C PTH 1 58.85 68.88 39.84 0.00 0.00
355
+ ATOM 355 C PTH 1 58.85 68.88 40.84 0.00 0.00
356
+ ATOM 356 C PTH 1 58.85 69.88 37.84 0.00 0.00
357
+ ATOM 357 C PTH 1 58.85 69.88 38.84 0.00 0.00
358
+ ATOM 358 C PTH 1 58.85 69.88 39.84 0.00 0.00
359
+ ATOM 359 C PTH 1 58.85 69.88 40.84 0.00 0.00
360
+ ATOM 360 C PTH 1 58.85 70.88 35.84 0.00 0.00
361
+ ATOM 361 C PTH 1 58.85 70.88 36.84 0.00 0.00
362
+ ATOM 362 C PTH 1 58.85 70.88 37.84 0.00 0.00
363
+ ATOM 363 C PTH 1 58.85 70.88 38.84 0.00 0.00
364
+ ATOM 364 C PTH 1 58.85 70.88 39.84 0.00 0.00
365
+ ATOM 365 C PTH 1 58.85 70.88 40.84 0.00 0.00
366
+ ATOM 366 C PTH 1 58.85 71.88 35.84 0.00 0.00
367
+ ATOM 367 C PTH 1 58.85 71.88 36.84 0.00 0.00
368
+ ATOM 368 C PTH 1 58.85 71.88 37.84 0.00 0.00
369
+ ATOM 369 C PTH 1 58.85 71.88 38.84 0.00 0.00
370
+ ATOM 370 C PTH 1 58.85 71.88 39.84 0.00 0.00
371
+ ATOM 371 C PTH 1 58.85 71.88 40.84 0.00 0.00
372
+ ATOM 372 C PTH 1 58.85 72.88 33.84 0.00 0.00
373
+ ATOM 373 C PTH 1 58.85 72.88 34.84 0.00 0.00
374
+ ATOM 374 C PTH 1 58.85 72.88 35.84 0.00 0.00
375
+ ATOM 375 C PTH 1 58.85 72.88 36.84 0.00 0.00
376
+ ATOM 376 C PTH 1 58.85 72.88 37.84 0.00 0.00
377
+ ATOM 377 C PTH 1 58.85 72.88 38.84 0.00 0.00
378
+ ATOM 378 C PTH 1 58.85 72.88 39.84 0.00 0.00
379
+ ATOM 379 C PTH 1 58.85 73.88 33.84 0.00 0.00
380
+ ATOM 380 C PTH 1 58.85 73.88 34.84 0.00 0.00
381
+ ATOM 381 C PTH 1 58.85 73.88 35.84 0.00 0.00
382
+ ATOM 382 C PTH 1 58.85 73.88 36.84 0.00 0.00
383
+ ATOM 383 C PTH 1 58.85 73.88 37.84 0.00 0.00
384
+ ATOM 384 C PTH 1 58.85 73.88 38.84 0.00 0.00
385
+ ATOM 385 C PTH 1 58.85 73.88 39.84 0.00 0.00
386
+ ATOM 386 C PTH 1 58.85 74.88 33.84 0.00 0.00
387
+ ATOM 387 C PTH 1 58.85 74.88 34.84 0.00 0.00
388
+ ATOM 388 C PTH 1 58.85 74.88 35.84 0.00 0.00
389
+ ATOM 389 C PTH 1 58.85 74.88 36.84 0.00 0.00
390
+ ATOM 390 C PTH 1 58.85 74.88 37.84 0.00 0.00
391
+ ATOM 391 C PTH 1 58.85 74.88 38.84 0.00 0.00
392
+ ATOM 392 C PTH 1 58.85 75.88 33.84 0.00 0.00
393
+ ATOM 393 C PTH 1 58.85 75.88 34.84 0.00 0.00
394
+ ATOM 394 C PTH 1 58.85 75.88 35.84 0.00 0.00
395
+ ATOM 395 C PTH 1 58.85 75.88 36.84 0.00 0.00
396
+ ATOM 396 C PTH 1 58.85 75.88 37.84 0.00 0.00
397
+ ATOM 397 C PTH 1 59.85 71.88 36.84 0.00 0.00
398
+ ATOM 398 C PTH 1 59.85 71.88 37.84 0.00 0.00
399
+ ATOM 399 C PTH 1 59.85 71.88 38.84 0.00 0.00
400
+ ATOM 400 C PTH 1 59.85 72.88 35.84 0.00 0.00
401
+ ATOM 401 C PTH 1 59.85 72.88 36.84 0.00 0.00
402
+ ATOM 402 C PTH 1 59.85 72.88 37.84 0.00 0.00
403
+ ATOM 403 C PTH 1 59.85 72.88 38.84 0.00 0.00
404
+ ATOM 404 C PTH 1 59.85 73.88 34.84 0.00 0.00
405
+ ATOM 405 C PTH 1 59.85 73.88 35.84 0.00 0.00
406
+ ATOM 406 C PTH 1 59.85 73.88 36.84 0.00 0.00
407
+ ATOM 407 C PTH 1 59.85 73.88 37.84 0.00 0.00
408
+ ATOM 408 C PTH 1 59.85 74.88 34.84 0.00 0.00
409
+ ATOM 409 C PTH 1 59.85 74.88 35.84 0.00 0.00
410
+ ATOM 410 C PTH 1 59.85 74.88 36.84 0.00 0.00
411
+ ATOM 411 C PTH 1 59.85 75.88 35.84 0.00 0.00
412
+ ATOM 412 C PTH 1 59.85 75.88 36.84 0.00 0.00
data/files/A003D/pocket_03.pdb ADDED
@@ -0,0 +1,134 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 C PTH 1 72.85 88.88 31.84 0.00 0.00
2
+ ATOM 2 C PTH 1 72.85 88.88 32.84 0.00 0.00
3
+ ATOM 3 C PTH 1 72.85 89.88 30.84 0.00 0.00
4
+ ATOM 4 C PTH 1 72.85 89.88 31.84 0.00 0.00
5
+ ATOM 5 C PTH 1 72.85 89.88 32.84 0.00 0.00
6
+ ATOM 6 C PTH 1 72.85 89.88 33.84 0.00 0.00
7
+ ATOM 7 C PTH 1 72.85 90.88 30.84 0.00 0.00
8
+ ATOM 8 C PTH 1 72.85 90.88 31.84 0.00 0.00
9
+ ATOM 9 C PTH 1 72.85 90.88 32.84 0.00 0.00
10
+ ATOM 10 C PTH 1 72.85 90.88 33.84 0.00 0.00
11
+ ATOM 11 C PTH 1 72.85 91.88 32.84 0.00 0.00
12
+ ATOM 12 C PTH 1 73.85 87.88 33.84 0.00 0.00
13
+ ATOM 13 C PTH 1 73.85 88.88 31.84 0.00 0.00
14
+ ATOM 14 C PTH 1 73.85 88.88 32.84 0.00 0.00
15
+ ATOM 15 C PTH 1 73.85 88.88 33.84 0.00 0.00
16
+ ATOM 16 C PTH 1 73.85 88.88 34.84 0.00 0.00
17
+ ATOM 17 C PTH 1 73.85 88.88 35.84 0.00 0.00
18
+ ATOM 18 C PTH 1 73.85 89.88 31.84 0.00 0.00
19
+ ATOM 19 C PTH 1 73.85 89.88 32.84 0.00 0.00
20
+ ATOM 20 C PTH 1 73.85 89.88 33.84 0.00 0.00
21
+ ATOM 21 C PTH 1 73.85 89.88 34.84 0.00 0.00
22
+ ATOM 22 C PTH 1 73.85 89.88 35.84 0.00 0.00
23
+ ATOM 23 C PTH 1 73.85 90.88 31.84 0.00 0.00
24
+ ATOM 24 C PTH 1 73.85 90.88 32.84 0.00 0.00
25
+ ATOM 25 C PTH 1 73.85 90.88 33.84 0.00 0.00
26
+ ATOM 26 C PTH 1 73.85 90.88 34.84 0.00 0.00
27
+ ATOM 27 C PTH 1 73.85 90.88 35.84 0.00 0.00
28
+ ATOM 28 C PTH 1 73.85 91.88 31.84 0.00 0.00
29
+ ATOM 29 C PTH 1 73.85 91.88 32.84 0.00 0.00
30
+ ATOM 30 C PTH 1 73.85 91.88 33.84 0.00 0.00
31
+ ATOM 31 C PTH 1 73.85 91.88 34.84 0.00 0.00
32
+ ATOM 32 C PTH 1 74.85 88.88 31.84 0.00 0.00
33
+ ATOM 33 C PTH 1 74.85 88.88 32.84 0.00 0.00
34
+ ATOM 34 C PTH 1 74.85 88.88 33.84 0.00 0.00
35
+ ATOM 35 C PTH 1 74.85 88.88 34.84 0.00 0.00
36
+ ATOM 36 C PTH 1 74.85 88.88 35.84 0.00 0.00
37
+ ATOM 37 C PTH 1 74.85 89.88 31.84 0.00 0.00
38
+ ATOM 38 C PTH 1 74.85 89.88 32.84 0.00 0.00
39
+ ATOM 39 C PTH 1 74.85 89.88 33.84 0.00 0.00
40
+ ATOM 40 C PTH 1 74.85 89.88 34.84 0.00 0.00
41
+ ATOM 41 C PTH 1 74.85 89.88 35.84 0.00 0.00
42
+ ATOM 42 C PTH 1 74.85 90.88 31.84 0.00 0.00
43
+ ATOM 43 C PTH 1 74.85 90.88 32.84 0.00 0.00
44
+ ATOM 44 C PTH 1 74.85 90.88 33.84 0.00 0.00
45
+ ATOM 45 C PTH 1 74.85 90.88 34.84 0.00 0.00
46
+ ATOM 46 C PTH 1 74.85 90.88 35.84 0.00 0.00
47
+ ATOM 47 C PTH 1 74.85 90.88 36.84 0.00 0.00
48
+ ATOM 48 C PTH 1 74.85 91.88 31.84 0.00 0.00
49
+ ATOM 49 C PTH 1 74.85 91.88 32.84 0.00 0.00
50
+ ATOM 50 C PTH 1 74.85 91.88 33.84 0.00 0.00
51
+ ATOM 51 C PTH 1 74.85 91.88 34.84 0.00 0.00
52
+ ATOM 52 C PTH 1 74.85 91.88 35.84 0.00 0.00
53
+ ATOM 53 C PTH 1 74.85 92.88 33.84 0.00 0.00
54
+ ATOM 54 C PTH 1 74.85 92.88 34.84 0.00 0.00
55
+ ATOM 55 C PTH 1 75.85 88.88 31.84 0.00 0.00
56
+ ATOM 56 C PTH 1 75.85 88.88 32.84 0.00 0.00
57
+ ATOM 57 C PTH 1 75.85 88.88 33.84 0.00 0.00
58
+ ATOM 58 C PTH 1 75.85 88.88 34.84 0.00 0.00
59
+ ATOM 59 C PTH 1 75.85 88.88 35.84 0.00 0.00
60
+ ATOM 60 C PTH 1 75.85 89.88 31.84 0.00 0.00
61
+ ATOM 61 C PTH 1 75.85 89.88 32.84 0.00 0.00
62
+ ATOM 62 C PTH 1 75.85 89.88 33.84 0.00 0.00
63
+ ATOM 63 C PTH 1 75.85 89.88 34.84 0.00 0.00
64
+ ATOM 64 C PTH 1 75.85 89.88 35.84 0.00 0.00
65
+ ATOM 65 C PTH 1 75.85 89.88 36.84 0.00 0.00
66
+ ATOM 66 C PTH 1 75.85 90.88 31.84 0.00 0.00
67
+ ATOM 67 C PTH 1 75.85 90.88 32.84 0.00 0.00
68
+ ATOM 68 C PTH 1 75.85 90.88 33.84 0.00 0.00
69
+ ATOM 69 C PTH 1 75.85 90.88 34.84 0.00 0.00
70
+ ATOM 70 C PTH 1 75.85 90.88 35.84 0.00 0.00
71
+ ATOM 71 C PTH 1 75.85 90.88 36.84 0.00 0.00
72
+ ATOM 72 C PTH 1 75.85 91.88 31.84 0.00 0.00
73
+ ATOM 73 C PTH 1 75.85 91.88 32.84 0.00 0.00
74
+ ATOM 74 C PTH 1 75.85 91.88 33.84 0.00 0.00
75
+ ATOM 75 C PTH 1 75.85 91.88 34.84 0.00 0.00
76
+ ATOM 76 C PTH 1 75.85 91.88 35.84 0.00 0.00
77
+ ATOM 77 C PTH 1 75.85 92.88 32.84 0.00 0.00
78
+ ATOM 78 C PTH 1 75.85 92.88 33.84 0.00 0.00
79
+ ATOM 79 C PTH 1 75.85 92.88 34.84 0.00 0.00
80
+ ATOM 80 C PTH 1 76.85 88.88 31.84 0.00 0.00
81
+ ATOM 81 C PTH 1 76.85 88.88 32.84 0.00 0.00
82
+ ATOM 82 C PTH 1 76.85 88.88 33.84 0.00 0.00
83
+ ATOM 83 C PTH 1 76.85 88.88 34.84 0.00 0.00
84
+ ATOM 84 C PTH 1 76.85 88.88 35.84 0.00 0.00
85
+ ATOM 85 C PTH 1 76.85 89.88 31.84 0.00 0.00
86
+ ATOM 86 C PTH 1 76.85 89.88 32.84 0.00 0.00
87
+ ATOM 87 C PTH 1 76.85 89.88 33.84 0.00 0.00
88
+ ATOM 88 C PTH 1 76.85 89.88 34.84 0.00 0.00
89
+ ATOM 89 C PTH 1 76.85 89.88 35.84 0.00 0.00
90
+ ATOM 90 C PTH 1 76.85 89.88 36.84 0.00 0.00
91
+ ATOM 91 C PTH 1 76.85 90.88 31.84 0.00 0.00
92
+ ATOM 92 C PTH 1 76.85 90.88 32.84 0.00 0.00
93
+ ATOM 93 C PTH 1 76.85 90.88 33.84 0.00 0.00
94
+ ATOM 94 C PTH 1 76.85 90.88 34.84 0.00 0.00
95
+ ATOM 95 C PTH 1 76.85 90.88 35.84 0.00 0.00
96
+ ATOM 96 C PTH 1 76.85 90.88 36.84 0.00 0.00
97
+ ATOM 97 C PTH 1 76.85 91.88 31.84 0.00 0.00
98
+ ATOM 98 C PTH 1 76.85 91.88 32.84 0.00 0.00
99
+ ATOM 99 C PTH 1 76.85 91.88 33.84 0.00 0.00
100
+ ATOM 100 C PTH 1 76.85 91.88 34.84 0.00 0.00
101
+ ATOM 101 C PTH 1 76.85 91.88 35.84 0.00 0.00
102
+ ATOM 102 C PTH 1 76.85 92.88 32.84 0.00 0.00
103
+ ATOM 103 C PTH 1 76.85 92.88 33.84 0.00 0.00
104
+ ATOM 104 C PTH 1 76.85 92.88 34.84 0.00 0.00
105
+ ATOM 105 C PTH 1 76.85 92.88 35.84 0.00 0.00
106
+ ATOM 106 C PTH 1 76.85 93.88 33.84 0.00 0.00
107
+ ATOM 107 C PTH 1 77.85 88.88 31.84 0.00 0.00
108
+ ATOM 108 C PTH 1 77.85 88.88 32.84 0.00 0.00
109
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134
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data/files/A003D/pocket_04.pdb ADDED
@@ -0,0 +1,105 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
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105
+ ATOM 105 C PTH 1 65.85 88.88 32.84 0.00 0.00
data/files/A003D/pocket_05.pdb ADDED
@@ -0,0 +1,69 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 C PTH 1 51.85 64.88 21.84 0.00 0.00
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69
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data/files/A003D/pocket_06.pdb ADDED
@@ -0,0 +1,60 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 C PTH 1 72.85 49.88 30.84 0.00 0.00
2
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3
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data/files/A003D/structure.pdb ADDED
The diff for this file is too large to render. See raw diff
 
data/files/A003I/clusters_00_screenshot_02.jpg ADDED

Git LFS Details

  • SHA256: 2e99951f143b209d5505a377891547b6f3a7148a25cdbaf6a05a4d5b6985743f
  • Pointer size: 130 Bytes
  • Size of remote file: 22.8 kB
data/files/A003I/clusters_00_screenshot_08.jpg ADDED

Git LFS Details

  • SHA256: 20dfc19383437ea4f646d57cd9b76ed79256eb31b5e713c147cee4733210fab5
  • Pointer size: 130 Bytes
  • Size of remote file: 23.9 kB
data/files/A003I/clusters_00_screenshot_10.jpg ADDED

Git LFS Details

  • SHA256: 61139b5171e0e69f78701b8b355aabb93cae711ee7a8f0bc0f6ab5af2f8f4900
  • Pointer size: 130 Bytes
  • Size of remote file: 23.7 kB
data/files/A003I/clusters_00_screenshot_12.jpg ADDED

Git LFS Details

  • SHA256: 38278dd1f86da9862ab0254d6686070ef5edc1285ba55154f46622dd569d7c2f
  • Pointer size: 130 Bytes
  • Size of remote file: 23.6 kB
data/files/A003I/clusters_00_screenshot_15.jpg ADDED

Git LFS Details

  • SHA256: 1484ecaa9b646a3efc753301dfea29e4d6f5d101ab2808771b86161529f6a960
  • Pointer size: 130 Bytes
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Git LFS Details

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Git LFS Details

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Git LFS Details

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Git LFS Details

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Git LFS Details

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Git LFS Details

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Git LFS Details

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Git LFS Details

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Git LFS Details

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Git LFS Details

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Git LFS Details

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Git LFS Details

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Git LFS Details

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Git LFS Details

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Git LFS Details

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Git LFS Details

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