view test-data/ligand_out.pdbqt @ 0:7c0bb0c48a27 draft default tip

planemo upload for repository https://github.com/TGAC/earlham-galaxytools/tree/master/tools/smina/ commit b0a69750ca69548162f9b660eb45fc70c1e4f319-dirty
author earlhaminst
date Tue, 08 May 2018 19:08:15 -0400
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MODEL 1
REMARK minimizedAffinity -10.8892946
REMARK minimizedRMSD -1
REMARK  7 active torsions:
REMARK  status: ('A' for Active; 'I' for Inactive)
REMARK    1  A    between atoms: C5_5  and  C7_7 
REMARK    2  A    between atoms: C9_9  and  N13_13 
REMARK    3  A    between atoms: N13_13  and  C14_14 
REMARK    4  A    between atoms: C16_16  and  N21_21 
REMARK       I    between atoms: N21_21  and  C22_22 
REMARK    5  A    between atoms: C22_22  and  C23_23 
REMARK    6  A    between atoms: C27_26  and  C46_30 
REMARK    7  A    between atoms: C46_30  and  N48_31 
ROOT
HETATM    1  C1  STI   202       7.561  86.944  59.932  1.00  0.00    -0.001 A 
HETATM    2  C2  STI   202       6.623  86.724  58.868  1.00  0.00     0.095 A 
HETATM    3  N3  STI   202       5.753  87.746  58.474  1.00  0.00    -0.243 NA
HETATM    4  C4  STI   202       5.746  89.001  59.074  1.00  0.00     0.097 A 
HETATM    5  C5  STI   202       6.667  89.295  60.156  1.00  0.00     0.020 A 
HETATM    6  C6  STI   202       7.578  88.238  60.578  1.00  0.00     0.057 A 
ENDROOT
BRANCH   5   7
HETATM    7  C7  STI   202       6.639  90.655  60.792  1.00  0.00     0.099 A 
HETATM    8  N8  STI   202       7.383  90.826  61.943  1.00  0.00    -0.061 NA
HETATM    9  C9  STI   202       7.433  92.018  62.599  1.00  0.00     0.728 A 
HETATM   10  N10 STI   202       6.723  93.103  62.112  1.00  0.00    -0.059 NA
HETATM   11  C11 STI   202       5.960  92.994  60.962  1.00  0.00     0.119 A 
HETATM   12  C12 STI   202       5.891  91.763  60.259  1.00  0.00     0.041 A 
BRANCH   9  13
HETATM   13  N13 STI   202       8.217  92.095  63.754  1.00  0.00    -0.190 N 
HETATM   14  H   STI   202       7.871  91.599  64.651  1.00  0.00     0.184 HD
BRANCH  13  15
HETATM   15  C14 STI   202       9.437  92.792  63.795  1.00  0.00     0.052 A 
HETATM   16  C15 STI   202       9.632  93.885  62.894  1.00  0.00     0.087 A 
HETATM   17  C16 STI   202      10.880  94.651  62.898  1.00  0.00     0.042 A 
HETATM   18  C17 STI   202      11.897  94.280  63.820  1.00  0.00     0.013 A 
HETATM   19  C18 STI   202      11.712  93.181  64.734  1.00  0.00    -0.002 A 
HETATM   20  C19 STI   202      10.492  92.421  64.743  1.00  0.00    -0.009 A 
HETATM   21  C20 STI   202      10.367  91.260  65.758  1.00  0.00     0.032 C 
BRANCH  17  22
HETATM   22  N21 STI   202      11.149  95.768  62.024  1.00  0.00    -0.325 N 
HETATM   23  C22 STI   202      12.328  96.097  61.384  1.00  0.00     0.253 C 
HETATM   24  O29 STI   202      13.411  95.605  61.636  1.00  0.00    -0.268 OA
HETATM   25  H   STI   202      10.317  96.437  61.847  1.00  0.00     0.169 HD
BRANCH  23  26
HETATM   26  C23 STI   202      12.307  97.137  60.314  1.00  0.00     0.034 A 
HETATM   27  C25 STI   202      11.261  98.159  60.279  1.00  0.00     0.036 A 
HETATM   28  C26 STI   202      11.253  99.140  59.224  1.00  0.00     0.029 A 
HETATM   29  C27 STI   202      12.288  99.103  58.205  1.00  0.00    -0.011 A 
HETATM   30  C28 STI   202      13.315  98.085  58.264  1.00  0.00    -0.007 A 
HETATM   31  C29 STI   202      13.330  97.119  59.294  1.00  0.00    -0.000 A 
BRANCH  29  32
HETATM   32  C46 STI   202      12.334 100.097  57.040  1.00  0.00     0.273 C 
BRANCH  32  33
HETATM   33  N48 STI   202      13.077  99.693  55.809  1.00  0.00     0.145 N 
HETATM   34  C49 STI   202      14.377 100.475  55.656  1.00  0.00     0.286 C 
HETATM   35  C50 STI   202      15.156 100.038  54.377  1.00  0.00     0.286 C 
HETATM   36  N51 STI   202      14.266 100.228  53.158  1.00  0.00     0.143 N 
HETATM   37  C52 STI   202      12.970  99.445  53.299  1.00  0.00     0.286 C 
HETATM   38  C54 STI   202      15.024  99.878  51.944  1.00  0.00     0.285 C 
HETATM   39  C53 STI   202      12.218  99.866  54.589  1.00  0.00     0.286 C 
ENDBRANCH  32  33
ENDBRANCH  29  32
ENDBRANCH  23  26
ENDBRANCH  17  22
ENDBRANCH  13  15
ENDBRANCH   9  13
ENDBRANCH   5   7
TORSDOF 7
ENDMDL
MODEL 2
REMARK minimizedAffinity -10.8373051
REMARK minimizedRMSD -1
REMARK  7 active torsions:
REMARK  status: ('A' for Active; 'I' for Inactive)
REMARK    1  A    between atoms: C5_5  and  C7_7 
REMARK    2  A    between atoms: C9_9  and  N13_13 
REMARK    3  A    between atoms: N13_13  and  C14_14 
REMARK    4  A    between atoms: C16_16  and  N21_21 
REMARK       I    between atoms: N21_21  and  C22_22 
REMARK    5  A    between atoms: C22_22  and  C23_23 
REMARK    6  A    between atoms: C27_26  and  C46_30 
REMARK    7  A    between atoms: C46_30  and  N48_31 
ROOT
HETATM    1  C1  STI   202       4.845  93.518  63.509  1.00  0.00    -0.001 A 
HETATM    2  C2  STI   202       5.034  93.804  62.115  1.00  0.00     0.095 A 
HETATM    3  N3  STI   202       6.235  93.467  61.483  1.00  0.00    -0.243 NA
HETATM    4  C4  STI   202       7.289  92.850  62.149  1.00  0.00     0.097 A 
HETATM    5  C5  STI   202       7.169  92.531  63.559  1.00  0.00     0.020 A 
HETATM    6  C6  STI   202       5.923  92.879  64.232  1.00  0.00     0.057 A 
ENDROOT
BRANCH   5   7
HETATM    7  C7  STI   202       8.321  91.870  64.260  1.00  0.00     0.099 A 
HETATM    8  N8  STI   202       9.412  92.661  64.561  1.00  0.00    -0.061 NA
HETATM    9  C9  STI   202      10.509  92.167  65.200  1.00  0.00     0.728 A 
HETATM   10  N10 STI   202      10.548  90.832  65.566  1.00  0.00    -0.059 NA
HETATM   11  C11 STI   202       9.485  89.988  65.292  1.00  0.00     0.119 A 
HETATM   12  C12 STI   202       8.331  90.478  64.629  1.00  0.00     0.041 A 
BRANCH   9  13
HETATM   13  N13 STI   202      11.562  93.047  65.465  1.00  0.00    -0.190 N 
HETATM   14  H   STI   202      11.583  93.561  66.416  1.00  0.00     0.184 HD
BRANCH  13  15
HETATM   15  C14 STI   202      12.595  93.289  64.543  1.00  0.00     0.052 A 
HETATM   16  C15 STI   202      12.366  94.226  63.488  1.00  0.00     0.087 A 
HETATM   17  C16 STI   202      13.409  94.523  62.504  1.00  0.00     0.042 A 
HETATM   18  C17 STI   202      14.658  93.853  62.621  1.00  0.00     0.013 A 
HETATM   19  C18 STI   202      14.902  92.906  63.680  1.00  0.00    -0.002 A 
HETATM   20  C19 STI   202      13.888  92.607  64.654  1.00  0.00    -0.009 A 
HETATM   21  C20 STI   202      14.228  91.584  65.764  1.00  0.00     0.032 C 
BRANCH  17  22
HETATM   22  N21 STI   202      13.256  95.459  61.416  1.00  0.00    -0.325 N 
HETATM   23  C22 STI   202      12.214  96.331  61.169  1.00  0.00     0.253 C 
HETATM   24  O29 STI   202      11.133  96.289  61.724  1.00  0.00    -0.268 OA
HETATM   25  H   STI   202      14.067  95.481  60.698  1.00  0.00     0.169 HD
BRANCH  23  26
HETATM   26  C23 STI   202      12.389  97.399  60.141  1.00  0.00     0.034 A 
HETATM   27  C25 STI   202      11.453  98.521  60.056  1.00  0.00     0.036 A 
HETATM   28  C26 STI   202      11.634  99.529  59.043  1.00  0.00     0.029 A 
HETATM   29  C27 STI   202      12.746  99.419  58.115  1.00  0.00    -0.011 A 
HETATM   30  C28 STI   202      13.661  98.302  58.223  1.00  0.00    -0.007 A 
HETATM   31  C29 STI   202      13.491  97.310  59.213  1.00  0.00    -0.000 A 
BRANCH  29  32
HETATM   32  C46 STI   202      12.991 100.438  56.998  1.00  0.00     0.273 C 
BRANCH  32  33
HETATM   33  N48 STI   202      13.583  99.941  55.720  1.00  0.00     0.145 N 
HETATM   34  C49 STI   202      14.907 100.630  55.409  1.00  0.00     0.286 C 
HETATM   35  C50 STI   202      15.527 100.095  54.081  1.00  0.00     0.286 C 
HETATM   36  N51 STI   202      14.535 100.298  52.946  1.00  0.00     0.143 N 
HETATM   37  C52 STI   202      13.214  99.607  53.245  1.00  0.00     0.286 C 
HETATM   38  C54 STI   202      15.147  99.854  51.681  1.00  0.00     0.285 C 
HETATM   39  C53 STI   202      12.620 100.124  54.581  1.00  0.00     0.286 C 
ENDBRANCH  32  33
ENDBRANCH  29  32
ENDBRANCH  23  26
ENDBRANCH  17  22
ENDBRANCH  13  15
ENDBRANCH   9  13
ENDBRANCH   5   7
TORSDOF 7
ENDMDL
MODEL 3
REMARK minimizedAffinity -10.4571934
REMARK minimizedRMSD -1
REMARK  7 active torsions:
REMARK  status: ('A' for Active; 'I' for Inactive)
REMARK    1  A    between atoms: C5_5  and  C7_7 
REMARK    2  A    between atoms: C9_9  and  N13_13 
REMARK    3  A    between atoms: N13_13  and  C14_14 
REMARK    4  A    between atoms: C16_16  and  N21_21 
REMARK       I    between atoms: N21_21  and  C22_22 
REMARK    5  A    between atoms: C22_22  and  C23_23 
REMARK    6  A    between atoms: C27_26  and  C46_30 
REMARK    7  A    between atoms: C46_30  and  N48_31 
ROOT
HETATM    1  C1  STI   202       7.985  89.573  68.668  1.00  0.00    -0.001 A 
HETATM    2  C2  STI   202       9.281  89.063  69.012  1.00  0.00     0.095 A 
HETATM    3  N3  STI   202      10.381  89.317  68.187  1.00  0.00    -0.243 NA
HETATM    4  C4  STI   202      10.285  90.061  67.014  1.00  0.00     0.097 A 
HETATM    5  C5  STI   202       9.006  90.608  66.603  1.00  0.00     0.020 A 
HETATM    6  C6  STI   202       7.851  90.348  67.454  1.00  0.00     0.057 A 
ENDROOT
BRANCH   5   7
HETATM    7  C7  STI   202       8.924  91.403  65.332  1.00  0.00     0.099 A 
HETATM    8  N8  STI   202       9.616  92.597  65.292  1.00  0.00    -0.061 NA
HETATM    9  C9  STI   202       9.615  93.396  64.189  1.00  0.00     0.728 A 
HETATM   10  N10 STI   202       8.904  93.014  63.063  1.00  0.00    -0.059 NA
HETATM   11  C11 STI   202       8.191  91.827  63.042  1.00  0.00     0.119 A 
HETATM   12  C12 STI   202       8.176  90.977  64.178  1.00  0.00     0.041 A 
BRANCH   9  13
HETATM   13  N13 STI   202      10.348  94.585  64.242  1.00  0.00    -0.190 N 
HETATM   14  H   STI   202      10.010  95.375  64.898  1.00  0.00     0.184 HD
BRANCH  13  15
HETATM   15  C14 STI   202      11.508  94.792  63.475  1.00  0.00     0.052 A 
HETATM   16  C15 STI   202      11.402  95.535  62.259  1.00  0.00     0.087 A 
HETATM   17  C16 STI   202      12.579  95.788  61.425  1.00  0.00     0.042 A 
HETATM   18  C17 STI   202      13.834  95.274  61.853  1.00  0.00     0.013 A 
HETATM   19  C18 STI   202      13.954  94.524  63.078  1.00  0.00    -0.002 A 
HETATM   20  C19 STI   202      12.808  94.270  63.907  1.00  0.00    -0.009 A 
HETATM   21  C20 STI   202      13.020  93.462  65.210  1.00  0.00     0.032 C 
BRANCH  17  22
HETATM   22  N21 STI   202      12.553  96.533  60.188  1.00  0.00    -0.325 N 
HETATM   23  C22 STI   202      11.901  97.718  59.910  1.00  0.00     0.253 C 
HETATM   24  O29 STI   202      11.046  98.220  60.616  1.00  0.00    -0.268 OA
HETATM   25  H   STI   202      13.120  96.107  59.372  1.00  0.00     0.169 HD
BRANCH  23  26
HETATM   26  C23 STI   202      12.233  98.452  58.652  1.00  0.00     0.034 A 
HETATM   27  C25 STI   202      13.608  98.855  58.358  1.00  0.00     0.036 A 
HETATM   28  C26 STI   202      13.898  99.579  57.147  1.00  0.00     0.029 A 
HETATM   29  C27 STI   202      12.818  99.899  56.229  1.00  0.00    -0.011 A 
HETATM   30  C28 STI   202      11.467  99.484  56.541  1.00  0.00    -0.007 A 
HETATM   31  C29 STI   202      11.173  98.775  57.725  1.00  0.00    -0.000 A 
BRANCH  29  32
HETATM   32  C46 STI   202      13.044 100.685  54.933  1.00  0.00     0.273 C 
BRANCH  32  33
HETATM   33  N48 STI   202      14.232 100.327  54.101  1.00  0.00     0.145 N 
HETATM   34  C49 STI   202      15.249 101.462  54.059  1.00  0.00     0.286 C 
HETATM   35  C50 STI   202      16.494 101.077  53.201  1.00  0.00     0.286 C 
HETATM   36  N51 STI   202      16.041 100.707  51.796  1.00  0.00     0.143 N 
HETATM   37  C52 STI   202      15.032  99.570  51.829  1.00  0.00     0.286 C 
HETATM   38  C54 STI   202      17.222 100.408  50.968  1.00  0.00     0.285 C 
HETATM   39  C53 STI   202      13.812  99.952  52.708  1.00  0.00     0.286 C 
ENDBRANCH  32  33
ENDBRANCH  29  32
ENDBRANCH  23  26
ENDBRANCH  17  22
ENDBRANCH  13  15
ENDBRANCH   9  13
ENDBRANCH   5   7
TORSDOF 7
ENDMDL
MODEL 4
REMARK minimizedAffinity -10.4147682
REMARK minimizedRMSD -1
REMARK  7 active torsions:
REMARK  status: ('A' for Active; 'I' for Inactive)
REMARK    1  A    between atoms: C5_5  and  C7_7 
REMARK    2  A    between atoms: C9_9  and  N13_13 
REMARK    3  A    between atoms: N13_13  and  C14_14 
REMARK    4  A    between atoms: C16_16  and  N21_21 
REMARK       I    between atoms: N21_21  and  C22_22 
REMARK    5  A    between atoms: C22_22  and  C23_23 
REMARK    6  A    between atoms: C27_26  and  C46_30 
REMARK    7  A    between atoms: C46_30  and  N48_31 
ROOT
HETATM    1  C1  STI   202       5.594  94.111  59.789  1.00  0.00    -0.001 A 
HETATM    2  C2  STI   202       4.485  93.201  59.722  1.00  0.00     0.095 A 
HETATM    3  N3  STI   202       4.471  92.048  60.512  1.00  0.00    -0.243 NA
HETATM    4  C4  STI   202       5.503  91.723  61.387  1.00  0.00     0.097 A 
HETATM    5  C5  STI   202       6.655  92.596  61.508  1.00  0.00     0.020 A 
HETATM    6  C6  STI   202       6.684  93.802  60.688  1.00  0.00     0.057 A 
ENDROOT
BRANCH   5   7
HETATM    7  C7  STI   202       7.759  92.224  62.455  1.00  0.00     0.099 A 
HETATM    8  N8  STI   202       8.606  93.236  62.862  1.00  0.00    -0.061 NA
HETATM    9  C9  STI   202       9.638  93.012  63.722  1.00  0.00     0.728 A 
HETATM   10  N10 STI   202       9.859  91.736  64.215  1.00  0.00    -0.059 NA
HETATM   11  C11 STI   202       9.044  90.680  63.844  1.00  0.00     0.119 A 
HETATM   12  C12 STI   202       7.962  90.887  62.950  1.00  0.00     0.041 A 
BRANCH   9  13
HETATM   13  N13 STI   202      10.439  94.100  64.078  1.00  0.00    -0.190 N 
HETATM   14  H   STI   202      10.152  94.700  64.931  1.00  0.00     0.184 HD
BRANCH  13  15
HETATM   15  C14 STI   202      11.604  94.446  63.370  1.00  0.00     0.052 A 
HETATM   16  C15 STI   202      11.480  95.267  62.207  1.00  0.00     0.087 A 
HETATM   17  C16 STI   202      12.660  95.664  61.436  1.00  0.00     0.042 A 
HETATM   18  C17 STI   202      13.935  95.211  61.871  1.00  0.00     0.013 A 
HETATM   19  C18 STI   202      14.074  94.384  63.043  1.00  0.00    -0.002 A 
HETATM   20  C19 STI   202      12.925  93.988  63.811  1.00  0.00    -0.009 A 
HETATM   21  C20 STI   202      13.156  93.104  65.060  1.00  0.00     0.032 C 
BRANCH  17  22
HETATM   22  N21 STI   202      12.616  96.494  60.255  1.00  0.00    -0.325 N 
HETATM   23  C22 STI   202      11.817  97.592  60.002  1.00  0.00     0.253 C 
HETATM   24  O29 STI   202      10.846  97.907  60.664  1.00  0.00    -0.268 OA
HETATM   25  H   STI   202      13.302  96.220  59.463  1.00  0.00     0.169 HD
BRANCH  23  26
HETATM   26  C23 STI   202      12.130  98.463  58.831  1.00  0.00     0.034 A 
HETATM   27  C25 STI   202      11.073  98.914  57.926  1.00  0.00     0.036 A 
HETATM   28  C26 STI   202      11.405  99.739  56.792  1.00  0.00     0.029 A 
HETATM   29  C27 STI   202      12.789 100.114  56.561  1.00  0.00    -0.011 A 
HETATM   30  C28 STI   202      13.816  99.660  57.475  1.00  0.00    -0.007 A 
HETATM   31  C29 STI   202      13.500  98.851  58.588  1.00  0.00    -0.000 A 
BRANCH  29  32
HETATM   32  C46 STI   202      13.223 100.970  55.367  1.00  0.00     0.273 C 
BRANCH  32  33
HETATM   33  N48 STI   202      14.241 100.399  54.435  1.00  0.00     0.145 N 
HETATM   34  C49 STI   202      15.398 101.366  54.207  1.00  0.00     0.286 C 
HETATM   35  C50 STI   202      16.465 100.758  53.245  1.00  0.00     0.286 C 
HETATM   36  N51 STI   202      15.802 100.389  51.926  1.00  0.00     0.143 N 
HETATM   37  C52 STI   202      14.652  99.419  52.145  1.00  0.00     0.286 C 
HETATM   38  C54 STI   202      16.823  99.877  50.996  1.00  0.00     0.285 C 
HETATM   39  C53 STI   202      13.611 100.021  53.125  1.00  0.00     0.286 C 
ENDBRANCH  32  33
ENDBRANCH  29  32
ENDBRANCH  23  26
ENDBRANCH  17  22
ENDBRANCH  13  15
ENDBRANCH   9  13
ENDBRANCH   5   7
TORSDOF 7
ENDMDL
MODEL 5
REMARK minimizedAffinity -10.1429949
REMARK minimizedRMSD -1
REMARK  7 active torsions:
REMARK  status: ('A' for Active; 'I' for Inactive)
REMARK    1  A    between atoms: C5_5  and  C7_7 
REMARK    2  A    between atoms: C9_9  and  N13_13 
REMARK    3  A    between atoms: N13_13  and  C14_14 
REMARK    4  A    between atoms: C16_16  and  N21_21 
REMARK       I    between atoms: N21_21  and  C22_22 
REMARK    5  A    between atoms: C22_22  and  C23_23 
REMARK    6  A    between atoms: C27_26  and  C46_30 
REMARK    7  A    between atoms: C46_30  and  N48_31 
ROOT
HETATM    1  C1  STI   202       5.231  90.115  68.570  1.00  0.00    -0.001 A 
HETATM    2  C2  STI   202       3.814  89.956  68.734  1.00  0.00     0.095 A 
HETATM    3  N3  STI   202       2.934  90.427  67.756  1.00  0.00    -0.243 NA
HETATM    4  C4  STI   202       3.368  91.059  66.595  1.00  0.00     0.097 A 
HETATM    5  C5  STI   202       4.786  91.254  66.360  1.00  0.00     0.020 A 
HETATM    6  C6  STI   202       5.715  90.770  67.374  1.00  0.00     0.057 A 
ENDROOT
BRANCH   5   7
HETATM    7  C7  STI   202       5.232  91.943  65.103  1.00  0.00     0.099 A 
HETATM    8  N8  STI   202       6.527  91.710  64.684  1.00  0.00    -0.061 NA
HETATM    9  C9  STI   202       7.035  92.280  63.556  1.00  0.00     0.728 A 
HETATM   10  N10 STI   202       6.241  93.121  62.792  1.00  0.00    -0.059 NA
HETATM   11  C11 STI   202       4.934  93.393  63.160  1.00  0.00     0.119 A 
HETATM   12  C12 STI   202       4.382  92.812  64.331  1.00  0.00     0.041 A 
BRANCH   9  13
HETATM   13  N13 STI   202       8.356  91.981  63.211  1.00  0.00    -0.190 N 
HETATM   14  H   STI   202       8.567  91.035  62.732  1.00  0.00     0.184 HD
BRANCH  13  15
HETATM   15  C14 STI   202       9.421  92.863  63.463  1.00  0.00     0.052 A 
HETATM   16  C15 STI   202       9.697  93.894  62.512  1.00  0.00     0.087 A 
HETATM   17  C16 STI   202      10.789  94.845  62.727  1.00  0.00     0.042 A 
HETATM   18  C17 STI   202      11.573  94.718  63.907  1.00  0.00     0.013 A 
HETATM   19  C18 STI   202      11.304  93.684  64.875  1.00  0.00    -0.002 A 
HETATM   20  C19 STI   202      10.234  92.745  64.677  1.00  0.00    -0.009 A 
HETATM   21  C20 STI   202      10.004  91.668  65.764  1.00  0.00     0.032 C 
BRANCH  17  22
HETATM   22  N21 STI   202      11.127  95.914  61.817  1.00  0.00    -0.325 N 
HETATM   23  C22 STI   202      12.376  96.328  61.399  1.00  0.00     0.253 C 
HETATM   24  O29 STI   202      13.424  95.989  61.915  1.00  0.00    -0.268 OA
HETATM   25  H   STI   202      10.289  96.463  61.407  1.00  0.00     0.169 HD
BRANCH  23  26
HETATM   26  C23 STI   202      12.481  97.271  60.246  1.00  0.00     0.034 A 
HETATM   27  C25 STI   202      13.624  97.220  59.335  1.00  0.00     0.036 A 
HETATM   28  C26 STI   202      13.710  98.154  58.242  1.00  0.00     0.029 A 
HETATM   29  C27 STI   202      12.657  99.137  58.056  1.00  0.00    -0.011 A 
HETATM   30  C28 STI   202      11.533  99.164  58.969  1.00  0.00    -0.007 A 
HETATM   31  C29 STI   202      11.441  98.252  60.043  1.00  0.00    -0.000 A 
BRANCH  29  32
HETATM   32  C46 STI   202      12.689 100.177  56.931  1.00  0.00     0.273 C 
BRANCH  32  33
HETATM   33  N48 STI   202      13.454  99.840  55.694  1.00  0.00     0.145 N 
HETATM   34  C49 STI   202      14.800 100.555  55.654  1.00  0.00     0.286 C 
HETATM   35  C50 STI   202      15.601 100.187  54.367  1.00  0.00     0.286 C 
HETATM   36  N51 STI   202      14.769 100.535  53.141  1.00  0.00     0.143 N 
HETATM   37  C52 STI   202      13.428  99.820  53.170  1.00  0.00     0.286 C 
HETATM   38  C54 STI   202      15.552 100.250  51.926  1.00  0.00     0.285 C 
HETATM   39  C53 STI   202      12.653 100.170  54.467  1.00  0.00     0.286 C 
ENDBRANCH  32  33
ENDBRANCH  29  32
ENDBRANCH  23  26
ENDBRANCH  17  22
ENDBRANCH  13  15
ENDBRANCH   9  13
ENDBRANCH   5   7
TORSDOF 7
ENDMDL