annotate test-data/ligand.pdbqt @ 0:7c0bb0c48a27 draft default tip

planemo upload for repository https://github.com/TGAC/earlham-galaxytools/tree/master/tools/smina/ commit b0a69750ca69548162f9b660eb45fc70c1e4f319-dirty

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      15.290  78.984  63.105  1.00  0.00    -0.001 A 
HETATM    2  C2  STI   202      14.162  78.322  62.514  1.00  0.00     0.095 A 
HETATM    3  N3  STI   202      14.348  77.405  61.475  1.00  0.00    -0.243 NA
HETATM    4  C4  STI   202      15.604  77.088  60.967  1.00  0.00     0.097 A 
HETATM    5  C5  STI   202      16.790  77.718  61.516  1.00  0.00     0.020 A 
HETATM    6  C6  STI   202      16.610  78.678  62.599  1.00  0.00     0.057 A 
ENDROOT
BRANCH   5   7
HETATM    7  C7  STI   202      18.135  77.365  60.950  1.00  0.00     0.099 A 
HETATM    8  N8  STI   202      18.991  76.649  61.763  1.00  0.00    -0.061 NA
HETATM    9  C9  STI   202      20.233  76.272  61.350  1.00  0.00     0.728 A 
HETATM   10  N10 STI   202      20.667  76.608  60.078  1.00  0.00    -0.059 NA
HETATM   11  C11 STI   202      19.854  77.325  59.216  1.00  0.00     0.119 A 
HETATM   12  C12 STI   202      18.556  77.729  59.622  1.00  0.00     0.041 A 
BRANCH   9  13
HETATM   13  N13 STI   202      21.026  75.546  62.243  1.00  0.00    -0.190 N 
HETATM   14  H   STI   202      20.822  74.493  62.382  1.00  0.00     0.184 HD
BRANCH  13  15
HETATM   15  C14 STI   202      22.078  76.132  62.968  1.00  0.00     0.052 A 
HETATM   16  C15 STI   202      21.784  76.754  64.221  1.00  0.00     0.087 A 
HETATM   17  C16 STI   202      22.842  77.373  65.022  1.00  0.00     0.042 A 
HETATM   18  C17 STI   202      24.173  77.343  64.522  1.00  0.00     0.013 A 
HETATM   19  C18 STI   202      24.483  76.718  63.261  1.00  0.00    -0.002 A 
HETATM   20  C19 STI   202      23.455  76.105  62.465  1.00  0.00    -0.009 A 
HETATM   21  C20 STI   202      23.868  75.449  61.126  1.00  0.00     0.032 C 
BRANCH  17  22
HETATM   22  N21 STI   202      22.625  78.015  66.297  1.00  0.00    -0.325 N 
HETATM   23  C22 STI   202      21.459  78.556  66.802  1.00  0.00     0.253 C 
HETATM   24  O29 STI   202      20.459  78.777  66.146  1.00  0.00    -0.268 OA
HETATM   25  H   STI   202      23.491  78.080  66.943  1.00  0.00     0.169 HD
BRANCH  23  26
HETATM   26  C23 STI   202      21.395  78.922  68.248  1.00  0.00     0.034 A 
HETATM   27  C25 STI   202      22.608  78.977  69.064  1.00  0.00     0.036 A 
HETATM   28  C26 STI   202      22.516  79.314  70.461  1.00  0.00     0.029 A 
HETATM   29  C27 STI   202      21.216  79.597  71.045  1.00  0.00    -0.011 A 
HETATM   30  C28 STI   202      20.031  79.541  70.215  1.00  0.00    -0.007 A 
HETATM   31  C29 STI   202      20.112  79.211  68.845  1.00  0.00    -0.000 A 
BRANCH  29  32
HETATM   32  C46 STI   202      21.035  79.941  72.527  1.00  0.00     0.273 C 
BRANCH  32  33
HETATM   33  N48 STI   202      21.864  81.048  73.091  1.00  0.00     0.145 N 
HETATM   34  C49 STI   202      23.277  80.579  73.421  1.00  0.00     0.286 C 
HETATM   35  C50 STI   202      24.142  81.743  73.995  1.00  0.00     0.286 C 
HETATM   36  N51 STI   202      23.461  82.314  75.230  1.00  0.00     0.143 N 
HETATM   37  C52 STI   202      22.054  82.791  74.907  1.00  0.00     0.286 C 
HETATM   38  C54 STI   202      24.311  83.368  75.810  1.00  0.00     0.285 C 
HETATM   39  C53 STI   202      21.211  81.634  74.310  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