Should you encounter any unexpected behaviour,
please let us know.
elNémo has been hacked on november 27th.
It has been moved away and runs again.
**Still some additional cleaning from time to time**
Sorry for the inconvenience.

ID        	=	 2602200447013711064
JOBID     	=	 
USERID    	=	 unknown
PRIVAT    	=	 0

NMODES    	=	 5
DQMIN     	=	 -100
DQMAX     	=	 100
DQSTEP    	=	 20
DOGRAPHS  	=	 on

DOPROJMODS	=	 0
DORMSD    	=	 0

NRBL      	=	 0
CUTOFF    	=	 0
CAONLY    	=	 0

MODEL 1
REMARK VINA RESULT:    -7.615      0.000      0.000
REMARK INTER + INTRA:         -33.343
REMARK INTER:                 -26.910
REMARK INTRA:                  -6.433
REMARK UNBOUND:                -5.473
REMARK  Name = 
REMARK  49 active torsions:
REMARK  status: ('A' for Active; 'I' for Inactive)
REMARK    1  A    between atoms: _1  and  _2
REMARK    2  A    between atoms: _2  and  _3
REMARK    3  A    between atoms: _3  and  _4
REMARK    4  A    between atoms: _4  and  _5
REMARK    5  A    between atoms: _5  and  _6
REMARK    6  A    between atoms: _6  and  _7
REMARK    7  A    between atoms: _7  and  _8
REMARK    8  A    between atoms: _8  and  _9
REMARK    9  A    between atoms: _10  and  _11
REMARK   10  A    between atoms: _11  and  _12
REMARK   11  A    between atoms: _12  and  _13
REMARK   12  A    between atoms: _13  and  _14
REMARK   13  A    between atoms: _14  and  _15
REMARK   14  A    between atoms: _15  and  _16
REMARK   15  A    between atoms: _16  and  _17
REMARK   16  A    between atoms: _17  and  _18
REMARK   17  A    between atoms: _18  and  _20
REMARK   18  A    between atoms: _20  and  _21
REMARK   19  A    between atoms: _21  and  _22
REMARK   20  A    between atoms: _22  and  _23
REMARK   21  A    between atoms: _22  and  _48
REMARK   22  A    between atoms: _23  and  _24
REMARK   23  A    between atoms: _24  and  _25
REMARK   24  A    between atoms: _25  and  _28
REMARK   25  A    between atoms: _28  and  _29
REMARK   26  A    between atoms: _30  and  _47
REMARK   27  A    between atoms: _31  and  _46
REMARK   28  A    between atoms: _32  and  _41
REMARK   29  A    between atoms: _33  and  _36
REMARK   30  A    between atoms: _34  and  _35
REMARK   31  A    between atoms: _36  and  _37
REMARK   32  A    between atoms: _41  and  _42
REMARK   33  A    between atoms: _48  and  _49
REMARK   34  A    between atoms: _49  and  _51
REMARK   35  A    between atoms: _51  and  _52
REMARK   36  A    between atoms: _52  and  _53
REMARK   37  A    between atoms: _53  and  _54
REMARK   38  A    between atoms: _54  and  _55
REMARK   39  A    between atoms: _55  and  _56
REMARK   40  A    between atoms: _56  and  _57
REMARK   41  A    between atoms: _57  and  _58
REMARK   42  A    between atoms: _59  and  _60
REMARK   43  A    between atoms: _60  and  _61
REMARK   44  A    between atoms: _61  and  _62
REMARK   45  A    between atoms: _62  and  _63
REMARK   46  A    between atoms: _63  and  _64
REMARK   47  A    between atoms: _64  and  _65
REMARK   48  A    between atoms: _65  and  _66
REMARK   49  A    between atoms: _66  and  _67
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   UNL     1     110.861 148.987 140.762  0.00  0.00    +0.240 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   UNL     1     112.143 149.339 141.519  0.00  0.00    +0.279 C 
BRANCH   2   3
ATOM      3  O   UNL     1     112.070 150.713 141.982  0.00  0.00    -0.461 OA
BRANCH   3   4
ATOM      4  C   UNL     1     113.090 151.158 142.734  0.00  0.00    +0.307 C 
ATOM      5  O   UNL     1     113.934 150.387 143.124  0.00  0.00    -0.251 OA
BRANCH   4   6
ATOM      6  C   UNL     1     113.177 152.618 143.097  0.00  0.00    +0.120 C 
BRANCH   6   7
ATOM      7  C   UNL     1     114.622 152.968 143.457  0.00  0.00    +0.011 C 
BRANCH   7   8
ATOM      8  C   UNL     1     114.673 153.515 144.886  0.00  0.00    +0.001 C 
BRANCH   8   9
ATOM      9  C   UNL     1     113.256 153.574 145.461  0.00  0.00    +0.000 C 
BRANCH   9  10
ATOM     10  C   UNL     1     113.165 154.716 146.475  0.00  0.00    +0.000 C 
BRANCH  10  11
ATOM     11  C   UNL     1     111.696 155.075 146.709  0.00  0.00    +0.004 C 
BRANCH  11  12
ATOM     12  C   UNL     1     111.339 156.318 145.892  0.00  0.00    +0.027 C 
BRANCH  12  14
ATOM     13  C   UNL     1     110.627 155.963 143.583  0.00  0.00    -0.031 C 
ATOM     14  C   UNL     1     110.308 155.957 144.854  0.00  0.00    -0.031 C 
BRANCH  13  15
ATOM     15  C   UNL     1     112.061 156.164 143.168  0.00  0.00    +0.027 C 
BRANCH  15  16
ATOM     16  C   UNL     1     112.249 155.680 141.728  0.00  0.00    +0.004 C 
BRANCH  16  17
ATOM     17  C   UNL     1     113.712 155.853 141.318  0.00  0.00    +0.000 C 
BRANCH  17  18
ATOM     18  C   UNL     1     113.791 156.142 139.818  0.00  0.00    +0.000 C 
BRANCH  18  19
ATOM     19  C   UNL     1     113.552 154.848 139.036  0.00  0.00    -0.000 C 
BRANCH  19  20
ATOM     20  C   UNL     1     114.362 153.714 139.669  0.00  0.00    -0.000 C 
BRANCH  20  22
ATOM     21  C   UNL     1     114.691 151.243 139.505  0.00  0.00    +0.004 C 
ATOM     22  C   UNL     1     113.671 152.377 139.389  0.00  0.00    -0.003 C 
ENDBRANCH  20  22
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH  13  15
ENDBRANCH  12  14
ENDBRANCH  11  12
ENDBRANCH  10  11
ENDBRANCH   9  10
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   6   7
ENDBRANCH   4   6
ENDBRANCH   3   4
ENDBRANCH   2   3
ENDBRANCH   1   2
BRANCH   1  23
ATOM     23  O   UNL     1     109.719 149.554 141.457  0.00  0.00    -0.456 OA
BRANCH  23  24
ATOM     24  C   UNL     1     108.890 148.696 142.070  0.00  0.00    +0.308 C 
ATOM     25  O   UNL     1     109.297 148.006 142.975  0.00  0.00    -0.251 OA
BRANCH  24  26
ATOM     26  C   UNL     1     107.452 148.591 141.630  0.00  0.00    +0.120 C 
BRANCH  26  27
ATOM     27  C   UNL     1     106.702 149.862 142.032  0.00  0.00    +0.011 C 
BRANCH  27  28
ATOM     28  C   UNL     1     105.546 150.100 141.060  0.00  0.00    +0.001 C 
BRANCH  28  29
ATOM     29  C   UNL     1     104.979 151.505 141.276  0.00  0.00    +0.000 C 
BRANCH  29  30
ATOM     30  C   UNL     1     104.011 151.845 140.140  0.00  0.00    +0.000 C 
BRANCH  30  31
ATOM     31  C   UNL     1     103.906 150.654 139.186  0.00  0.00    +0.004 C 
BRANCH  31  32
ATOM     32  C   UNL     1     102.723 150.863 138.238  0.00  0.00    +0.027 C 
BRANCH  32  33
ATOM     33  C   UNL     1     103.199 151.551 136.984  0.00  0.00    -0.031 C 
ATOM     34  C   UNL     1     102.760 152.747 136.686  0.00  0.00    -0.031 C 
BRANCH  34  35
ATOM     35  C   UNL     1     101.911 153.506 137.674  0.00  0.00    +0.027 C 
BRANCH  35  36
ATOM     36  C   UNL     1     102.170 155.007 137.521  0.00  0.00    +0.004 C 
BRANCH  36  37
ATOM     37  C   UNL     1     103.634 155.235 137.138  0.00  0.00    +0.000 C 
BRANCH  37  38
ATOM     38  C   UNL     1     103.707 156.207 135.959  0.00  0.00    +0.000 C 
BRANCH  38  39
ATOM     39  C   UNL     1     104.504 155.568 134.819  0.00  0.00    -0.000 C 
BRANCH  39  40
ATOM     40  C   UNL     1     103.583 155.340 133.618  0.00  0.00    -0.000 C 
BRANCH  40  41
ATOM     41  C   UNL     1     104.201 154.289 132.695  0.00  0.00    -0.003 C 
ATOM     42  C   UNL     1     103.786 152.892 133.163  0.00  0.00    +0.004 C 
ENDBRANCH  40  41
ENDBRANCH  39  40
ENDBRANCH  38  39
ENDBRANCH  37  38
ENDBRANCH  36  37
ENDBRANCH  35  36
ENDBRANCH  34  35
ENDBRANCH  32  33
ENDBRANCH  31  32
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  24  26
ENDBRANCH  23  24
ENDBRANCH   1  23
BRANCH   1  43
ATOM     43  C   UNL     1     110.931 149.557 139.344  0.00  0.00    +0.216 C 
BRANCH  43  44
ATOM     44  O   UNL     1     110.363 148.622 138.426  0.00  0.00    -0.324 OA
BRANCH  44  45
ATOM     45  P   UNL     1     111.182 148.000 137.187  0.00  0.00    +0.213 P 
ATOM     46  O   UNL     1     112.752 148.297 137.379  0.00  0.00    -0.437 OA
ATOM     47  O   UNL     1     110.959 146.537 137.134  0.00  0.00    -0.517 OA
BRANCH  45  48
ATOM     48  O   UNL     1     110.672 148.670 135.816  0.00  0.00    -0.319 OA
BRANCH  48  49
ATOM     49  C   UNL     1     109.864 147.976 134.863  0.00  0.00    +0.188 C 
ATOM     50  C   UNL     1     110.135 148.532 133.463  0.00  0.00    +0.177 C 
ATOM     51  C   UNL     1     109.271 147.788 132.443  0.00  0.00    +0.177 C 
ATOM     52  C   UNL     1     107.794 147.980 132.790  0.00  0.00    +0.184 C 
ATOM     53  C   UNL     1     107.522 147.425 134.190  0.00  0.00    +0.184 C 
ATOM     54  C   UNL     1     108.387 148.169 135.209  0.00  0.00    +0.178 C 
BRANCH  54  55
ATOM     55  O   UNL     1     108.133 147.649 136.517  0.00  0.00    -0.386 OA
ATOM     56  H   UNL     1     107.315 148.037 136.865  0.00  0.00    +0.210 HD
ENDBRANCH  54  55
BRANCH  51  57
ATOM     57  O   UNL     1     109.524 148.307 131.136  0.00  0.00    -0.386 OA
ATOM     58  H   UNL     1     108.722 148.735 130.798  0.00  0.00    +0.210 HD
ENDBRANCH  51  57
BRANCH  50  59
ATOM     59  O   UNL     1     109.817 149.924 133.433  0.00  0.00    -0.386 OA
ATOM     60  H   UNL     1     108.859 150.034 133.329  0.00  0.00    +0.210 HD
ENDBRANCH  50  59
BRANCH  52  61
ATOM     61  O   UNL     1     106.986 147.286 131.837  0.00  0.00    -0.359 OA
BRANCH  61  62
ATOM     62  P   UNL     1     106.207 148.029 130.641  0.00  0.00    -0.014 P 
ATOM     63  O   UNL     1     104.869 148.714 131.215  0.00  0.00    -0.577 OA
ATOM     64  O   UNL     1     105.815 146.954 129.507  0.00  0.00    -0.577 OA
ATOM     65  O   UNL     1     107.080 149.068 130.053  0.00  0.00    -0.638 OA
ENDBRANCH  61  62
ENDBRANCH  52  61
BRANCH  53  66
ATOM     66  O   UNL     1     106.142 147.605 134.514  0.00  0.00    -0.359 OA
BRANCH  66  67
ATOM     67  P   UNL     1     105.502 149.042 134.856  0.00  0.00    -0.014 P 
ATOM     68  O   UNL     1     105.854 149.438 136.376  0.00  0.00    -0.577 OA
ATOM     69  O   UNL     1     103.903 148.975 134.675  0.00  0.00    -0.577 OA
ATOM     70  O   UNL     1     106.060 150.062 133.939  0.00  0.00    -0.638 OA
ENDBRANCH  66  67
ENDBRANCH  53  66
ENDBRANCH  48  49
ENDBRANCH  45  48
ENDBRANCH  44  45
ENDBRANCH  43  44
ENDBRANCH   1  43
TORSDOF 47
ENDMDL
MODEL 2
REMARK VINA RESULT:    -7.219      1.291      2.141
REMARK INTER + INTRA:         -31.894
REMARK INTER:                 -26.762
REMARK INTRA:                  -5.131
REMARK UNBOUND:                -5.473
REMARK  Name = 
REMARK  49 active torsions:
REMARK  status: ('A' for Active; 'I' for Inactive)
REMARK    1  A    between atoms: _1  and  _2
REMARK    2  A    between atoms: _2  and  _3
REMARK    3  A    between atoms: _3  and  _4
REMARK    4  A    between atoms: _4  and  _5
REMARK    5  A    between atoms: _5  and  _6
REMARK    6  A    between atoms: _6  and  _7
REMARK    7  A    between atoms: _7  and  _8
REMARK    8  A    between atoms: _8  and  _9
REMARK    9  A    between atoms: _10  and  _11
REMARK   10  A    between atoms: _11  and  _12
REMARK   11  A    between atoms: _12  and  _13
REMARK   12  A    between atoms: _13  and  _14
REMARK   13  A    between atoms: _14  and  _15
REMARK   14  A    between atoms: _15  and  _16
REMARK   15  A    between atoms: _16  and  _17
REMARK   16  A    between atoms: _17  and  _18
REMARK   17  A    between atoms: _18  and  _20
REMARK   18  A    between atoms: _20  and  _21
REMARK   19  A    between atoms: _21  and  _22
REMARK   20  A    between atoms: _22  and  _23
REMARK   21  A    between atoms: _22  and  _48
REMARK   22  A    between atoms: _23  and  _24
REMARK   23  A    between atoms: _24  and  _25
REMARK   24  A    between atoms: _25  and  _28
REMARK   25  A    between atoms: _28  and  _29
REMARK   26  A    between atoms: _30  and  _47
REMARK   27  A    between atoms: _31  and  _46
REMARK   28  A    between atoms: _32  and  _41
REMARK   29  A    between atoms: _33  and  _36
REMARK   30  A    between atoms: _34  and  _35
REMARK   31  A    between atoms: _36  and  _37
REMARK   32  A    between atoms: _41  and  _42
REMARK   33  A    between atoms: _48  and  _49
REMARK   34  A    between atoms: _49  and  _51
REMARK   35  A    between atoms: _51  and  _52
REMARK   36  A    between atoms: _52  and  _53
REMARK   37  A    between atoms: _53  and  _54
REMARK   38  A    between atoms: _54  and  _55
REMARK   39  A    between atoms: _55  and  _56
REMARK   40  A    between atoms: _56  and  _57
REMARK   41  A    between atoms: _57  and  _58
REMARK   42  A    between atoms: _59  and  _60
REMARK   43  A    between atoms: _60  and  _61
REMARK   44  A    between atoms: _61  and  _62
REMARK   45  A    between atoms: _62  and  _63
REMARK   46  A    between atoms: _63  and  _64
REMARK   47  A    between atoms: _64  and  _65
REMARK   48  A    between atoms: _65  and  _66
REMARK   49  A    between atoms: _66  and  _67
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   UNL     1     111.680 149.988 140.578  0.00  0.00    +0.240 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   UNL     1     112.484 151.212 141.021  0.00  0.00    +0.279 C 
BRANCH   2   3
ATOM      3  O   UNL     1     112.423 151.334 142.467  0.00  0.00    -0.461 OA
BRANCH   3   4
ATOM      4  C   UNL     1     113.377 152.072 143.056  0.00  0.00    +0.307 C 
ATOM      5  O   UNL     1     114.506 152.054 142.627  0.00  0.00    -0.251 OA
BRANCH   4   6
ATOM      6  C   UNL     1     113.042 152.916 144.258  0.00  0.00    +0.120 C 
BRANCH   6   7
ATOM      7  C   UNL     1     114.316 153.568 144.796  0.00  0.00    +0.011 C 
BRANCH   7   8
ATOM      8  C   UNL     1     113.961 154.513 145.946  0.00  0.00    +0.001 C 
BRANCH   8   9
ATOM      9  C   UNL     1     112.497 154.306 146.343  0.00  0.00    +0.000 C 
BRANCH   9  10
ATOM     10  C   UNL     1     111.971 155.570 147.025  0.00  0.00    +0.000 C 
BRANCH  10  11
ATOM     11  C   UNL     1     110.504 155.781 146.646  0.00  0.00    +0.004 C 
BRANCH  11  12
ATOM     12  C   UNL     1     110.385 157.000 145.730  0.00  0.00    +0.027 C 
BRANCH  12  14
ATOM     13  C   UNL     1     110.051 156.247 143.430  0.00  0.00    -0.031 C 
ATOM     14  C   UNL     1     109.510 156.658 144.551  0.00  0.00    -0.031 C 
BRANCH  13  15
ATOM     15  C   UNL     1     111.528 155.954 143.371  0.00  0.00    +0.027 C 
BRANCH  15  16
ATOM     16  C   UNL     1     111.930 155.649 141.925  0.00  0.00    +0.004 C 
BRANCH  16  17
ATOM     17  C   UNL     1     113.253 156.346 141.606  0.00  0.00    +0.000 C 
BRANCH  17  18
ATOM     18  C   UNL     1     114.386 155.318 141.617  0.00  0.00    +0.000 C 
BRANCH  18  19
ATOM     19  C   UNL     1     114.914 155.126 140.193  0.00  0.00    -0.000 C 
BRANCH  19  20
ATOM     20  C   UNL     1     114.230 153.913 139.556  0.00  0.00    -0.000 C 
BRANCH  20  22
ATOM     21  C   UNL     1     113.476 155.799 138.103  0.00  0.00    +0.004 C 
ATOM     22  C   UNL     1     113.142 154.390 138.592  0.00  0.00    -0.003 C 
ENDBRANCH  20  22
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH  13  15
ENDBRANCH  12  14
ENDBRANCH  11  12
ENDBRANCH  10  11
ENDBRANCH   9  10
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   6   7
ENDBRANCH   4   6
ENDBRANCH   3   4
ENDBRANCH   2   3
ENDBRANCH   1   2
BRANCH   1  23
ATOM     23  O   UNL     1     110.339 150.065 141.131  0.00  0.00    -0.456 OA
BRANCH  23  24
ATOM     24  C   UNL     1     110.001 149.138 142.041  0.00  0.00    +0.308 C 
ATOM     25  O   UNL     1     110.810 148.310 142.388  0.00  0.00    -0.251 OA
BRANCH  24  26
ATOM     26  C   UNL     1     108.614 149.131 142.630  0.00  0.00    +0.120 C 
BRANCH  26  27
ATOM     27  C   UNL     1     107.584 148.990 141.507  0.00  0.00    +0.011 C 
BRANCH  27  28
ATOM     28  C   UNL     1     106.183 149.243 142.066  0.00  0.00    +0.001 C 
BRANCH  28  29
ATOM     29  C   UNL     1     105.595 150.499 141.418  0.00  0.00    +0.000 C 
BRANCH  29  30
ATOM     30  C   UNL     1     105.077 150.157 140.019  0.00  0.00    +0.000 C 
BRANCH  30  31
ATOM     31  C   UNL     1     103.904 151.074 139.672  0.00  0.00    +0.004 C 
BRANCH  31  32
ATOM     32  C   UNL     1     104.130 152.452 140.298  0.00  0.00    +0.027 C 
BRANCH  32  33
ATOM     33  C   UNL     1     103.012 153.378 139.893  0.00  0.00    -0.031 C 
ATOM     34  C   UNL     1     103.286 154.563 139.409  0.00  0.00    -0.031 C 
BRANCH  34  35
ATOM     35  C   UNL     1     104.711 154.939 139.097  0.00  0.00    +0.027 C 
BRANCH  35  36
ATOM     36  C   UNL     1     104.747 155.799 137.831  0.00  0.00    +0.004 C 
BRANCH  36  37
ATOM     37  C   UNL     1     103.960 155.102 136.719  0.00  0.00    +0.000 C 
BRANCH  37  38
ATOM     38  C   UNL     1     103.457 156.145 135.720  0.00  0.00    +0.000 C 
BRANCH  38  39
ATOM     39  C   UNL     1     102.246 156.873 136.307  0.00  0.00    -0.000 C 
BRANCH  39  40
ATOM     40  C   UNL     1     101.982 158.152 135.508  0.00  0.00    -0.000 C 
BRANCH  40  41
ATOM     41  C   UNL     1     101.910 159.344 136.463  0.00  0.00    -0.003 C 
ATOM     42  C   UNL     1     102.798 159.077 137.680  0.00  0.00    +0.004 C 
ENDBRANCH  40  41
ENDBRANCH  39  40
ENDBRANCH  38  39
ENDBRANCH  37  38
ENDBRANCH  36  37
ENDBRANCH  35  36
ENDBRANCH  34  35
ENDBRANCH  32  33
ENDBRANCH  31  32
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  24  26
ENDBRANCH  23  24
ENDBRANCH   1  23
BRANCH   1  43
ATOM     43  C   UNL     1     111.601 149.954 139.051  0.00  0.00    +0.216 C 
BRANCH  43  44
ATOM     44  O   UNL     1     110.974 148.739 138.633  0.00  0.00    -0.324 OA
BRANCH  44  45
ATOM     45  P   UNL     1     111.363 147.974 137.271  0.00  0.00    +0.213 P 
ATOM     46  O   UNL     1     112.954 148.063 137.041  0.00  0.00    -0.437 OA
ATOM     47  O   UNL     1     110.958 146.553 137.371  0.00  0.00    -0.517 OA
BRANCH  45  48
ATOM     48  O   UNL     1     110.602 148.663 136.032  0.00  0.00    -0.319 OA
BRANCH  48  49
ATOM     49  C   UNL     1     109.840 147.922 135.077  0.00  0.00    +0.188 C 
ATOM     50  C   UNL     1     110.109 148.471 133.674  0.00  0.00    +0.177 C 
ATOM     51  C   UNL     1     109.293 147.677 132.651  0.00  0.00    +0.177 C 
ATOM     52  C   UNL     1     107.804 147.809 132.973  0.00  0.00    +0.184 C 
ATOM     53  C   UNL     1     107.535 147.261 134.377  0.00  0.00    +0.184 C 
ATOM     54  C   UNL     1     108.351 148.055 135.399  0.00  0.00    +0.178 C 
BRANCH  54  55
ATOM     55  O   UNL     1     108.100 147.543 136.709  0.00  0.00    -0.386 OA
ATOM     56  H   UNL     1     107.832 148.268 137.294  0.00  0.00    +0.210 HD
ENDBRANCH  54  55
BRANCH  51  57
ATOM     57  O   UNL     1     109.544 148.189 131.341  0.00  0.00    -0.386 OA
ATOM     58  H   UNL     1     108.751 148.643 131.015  0.00  0.00    +0.210 HD
ENDBRANCH  51  57
BRANCH  50  59
ATOM     59  O   UNL     1     109.731 149.848 133.619  0.00  0.00    -0.386 OA
ATOM     60  H   UNL     1     110.017 150.228 132.775  0.00  0.00    +0.210 HD
ENDBRANCH  50  59
BRANCH  52  61
ATOM     61  O   UNL     1     107.041 147.069 132.018  0.00  0.00    -0.359 OA
BRANCH  61  62
ATOM     62  P   UNL     1     106.318 147.752 130.754  0.00  0.00    -0.014 P 
ATOM     63  O   UNL     1     107.342 147.808 129.514  0.00  0.00    -0.577 OA
ATOM     64  O   UNL     1     105.861 149.247 131.140  0.00  0.00    -0.577 OA
ATOM     65  O   UNL     1     105.129 146.956 130.376  0.00  0.00    -0.638 OA
ENDBRANCH  61  62
ENDBRANCH  52  61
BRANCH  53  66
ATOM     66  O   UNL     1     106.143 147.385 134.678  0.00  0.00    -0.359 OA
BRANCH  66  67
ATOM     67  P   UNL     1     105.436 148.799 134.985  0.00  0.00    -0.014 P 
ATOM     68  O   UNL     1     106.163 149.958 134.137  0.00  0.00    -0.577 OA
ATOM     69  O   UNL     1     105.555 149.129 136.556  0.00  0.00    -0.577 OA
ATOM     70  O   UNL     1     104.008 148.730 134.602  0.00  0.00    -0.638 OA
ENDBRANCH  66  67
ENDBRANCH  53  66
ENDBRANCH  48  49
ENDBRANCH  45  48
ENDBRANCH  44  45
ENDBRANCH  43  44
ENDBRANCH   1  43
TORSDOF 47
ENDMDL
MODEL 3
REMARK VINA RESULT:    -6.857      2.069      8.359
REMARK INTER + INTRA:         -30.568
REMARK INTER:                 -24.562
REMARK INTRA:                  -6.006
REMARK UNBOUND:                -5.473
REMARK  Name = 
REMARK  49 active torsions:
REMARK  status: ('A' for Active; 'I' for Inactive)
REMARK    1  A    between atoms: _1  and  _2
REMARK    2  A    between atoms: _2  and  _3
REMARK    3  A    between atoms: _3  and  _4
REMARK    4  A    between atoms: _4  and  _5
REMARK    5  A    between atoms: _5  and  _6
REMARK    6  A    between atoms: _6  and  _7
REMARK    7  A    between atoms: _7  and  _8
REMARK    8  A    between atoms: _8  and  _9
REMARK    9  A    between atoms: _10  and  _11
REMARK   10  A    between atoms: _11  and  _12
REMARK   11  A    between atoms: _12  and  _13
REMARK   12  A    between atoms: _13  and  _14
REMARK   13  A    between atoms: _14  and  _15
REMARK   14  A    between atoms: _15  and  _16
REMARK   15  A    between atoms: _16  and  _17
REMARK   16  A    between atoms: _17  and  _18
REMARK   17  A    between atoms: _18  and  _20
REMARK   18  A    between atoms: _20  and  _21
REMARK   19  A    between atoms: _21  and  _22
REMARK   20  A    between atoms: _22  and  _23
REMARK   21  A    between atoms: _22  and  _48
REMARK   22  A    between atoms: _23  and  _24
REMARK   23  A    between atoms: _24  and  _25
REMARK   24  A    between atoms: _25  and  _28
REMARK   25  A    between atoms: _28  and  _29
REMARK   26  A    between atoms: _30  and  _47
REMARK   27  A    between atoms: _31  and  _46
REMARK   28  A    between atoms: _32  and  _41
REMARK   29  A    between atoms: _33  and  _36
REMARK   30  A    between atoms: _34  and  _35
REMARK   31  A    between atoms: _36  and  _37
REMARK   32  A    between atoms: _41  and  _42
REMARK   33  A    between atoms: _48  and  _49
REMARK   34  A    between atoms: _49  and  _51
REMARK   35  A    between atoms: _51  and  _52
REMARK   36  A    between atoms: _52  and  _53
REMARK   37  A    between atoms: _53  and  _54
REMARK   38  A    between atoms: _54  and  _55
REMARK   39  A    between atoms: _55  and  _56
REMARK   40  A    between atoms: _56  and  _57
REMARK   41  A    between atoms: _57  and  _58
REMARK   42  A    between atoms: _59  and  _60
REMARK   43  A    between atoms: _60  and  _61
REMARK   44  A    between atoms: _61  and  _62
REMARK   45  A    between atoms: _62  and  _63
REMARK   46  A    between atoms: _63  and  _64
REMARK   47  A    between atoms: _64  and  _65
REMARK   48  A    between atoms: _65  and  _66
REMARK   49  A    between atoms: _66  and  _67
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   UNL     1     110.493 148.433 136.488  0.00  0.00    +0.240 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   UNL     1     109.635 147.529 137.375  0.00  0.00    +0.279 C 
BRANCH   2   3
ATOM      3  O   UNL     1     108.646 148.333 138.071  0.00  0.00    -0.461 OA
BRANCH   3   4
ATOM      4  C   UNL     1     107.537 147.704 138.492  0.00  0.00    +0.307 C 
ATOM      5  O   UNL     1     106.869 147.069 137.711  0.00  0.00    -0.251 OA
BRANCH   4   6
ATOM      6  C   UNL     1     107.121 147.796 139.938  0.00  0.00    +0.120 C 
BRANCH   6   7
ATOM      7  C   UNL     1     108.279 148.353 140.767  0.00  0.00    +0.011 C 
BRANCH   7   8
ATOM      8  C   UNL     1     107.727 149.239 141.886  0.00  0.00    +0.001 C 
BRANCH   8   9
ATOM      9  C   UNL     1     106.197 149.205 141.856  0.00  0.00    +0.000 C 
BRANCH   9  10
ATOM     10  C   UNL     1     105.656 150.635 141.849  0.00  0.00    +0.000 C 
BRANCH  10  11
ATOM     11  C   UNL     1     104.861 150.874 140.563  0.00  0.00    +0.004 C 
BRANCH  11  12
ATOM     12  C   UNL     1     104.466 152.349 140.475  0.00  0.00    +0.027 C 
BRANCH  12  14
ATOM     13  C   UNL     1     102.451 153.279 139.454  0.00  0.00    -0.031 C 
ATOM     14  C   UNL     1     102.969 152.460 140.336  0.00  0.00    -0.031 C 
BRANCH  13  15
ATOM     15  C   UNL     1     103.344 153.982 138.465  0.00  0.00    +0.027 C 
BRANCH  15  16
ATOM     16  C   UNL     1     103.029 153.489 137.051  0.00  0.00    +0.004 C 
BRANCH  16  17
ATOM     17  C   UNL     1     102.698 154.683 136.156  0.00  0.00    +0.000 C 
BRANCH  17  18
ATOM     18  C   UNL     1     103.859 155.679 136.185  0.00  0.00    +0.000 C 
BRANCH  18  19
ATOM     19  C   UNL     1     104.563 155.681 134.826  0.00  0.00    -0.000 C 
BRANCH  19  20
ATOM     20  C   UNL     1     103.536 155.428 133.720  0.00  0.00    -0.000 C 
BRANCH  20  22
ATOM     21  C   UNL     1     103.118 154.077 131.661  0.00  0.00    +0.004 C 
ATOM     22  C   UNL     1     104.198 154.652 132.578  0.00  0.00    -0.003 C 
ENDBRANCH  20  22
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH  13  15
ENDBRANCH  12  14
ENDBRANCH  11  12
ENDBRANCH  10  11
ENDBRANCH   9  10
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   6   7
ENDBRANCH   4   6
ENDBRANCH   3   4
ENDBRANCH   2   3
ENDBRANCH   1   2
BRANCH   1  23
ATOM     23  O   UNL     1     111.550 149.031 137.284  0.00  0.00    -0.456 OA
BRANCH  23  24
ATOM     24  C   UNL     1     112.069 148.281 138.269  0.00  0.00    +0.308 C 
ATOM     25  O   UNL     1     112.747 147.317 138.000  0.00  0.00    -0.251 OA
BRANCH  24  26
ATOM     26  C   UNL     1     111.806 148.640 139.708  0.00  0.00    +0.120 C 
BRANCH  26  27
ATOM     27  C   UNL     1     111.573 150.148 139.823  0.00  0.00    +0.011 C 
BRANCH  27  28
ATOM     28  C   UNL     1     112.361 150.696 141.014  0.00  0.00    +0.001 C 
BRANCH  28  29
ATOM     29  C   UNL     1     113.859 150.634 140.706  0.00  0.00    +0.000 C 
BRANCH  29  30
ATOM     30  C   UNL     1     114.442 152.049 140.722  0.00  0.00    +0.000 C 
BRANCH  30  31
ATOM     31  C   UNL     1     114.289 152.680 139.337  0.00  0.00    +0.004 C 
BRANCH  31  32
ATOM     32  C   UNL     1     113.104 153.648 139.346  0.00  0.00    +0.027 C 
BRANCH  32  33
ATOM     33  C   UNL     1     113.490 154.921 138.637  0.00  0.00    -0.031 C 
ATOM     34  C   UNL     1     113.925 155.947 139.324  0.00  0.00    -0.031 C 
BRANCH  34  35
ATOM     35  C   UNL     1     114.201 155.804 140.798  0.00  0.00    +0.027 C 
BRANCH  35  36
ATOM     36  C   UNL     1     113.136 156.565 141.592  0.00  0.00    +0.004 C 
BRANCH  36  37
ATOM     37  C   UNL     1     112.125 155.572 142.170  0.00  0.00    +0.000 C 
BRANCH  37  38
ATOM     38  C   UNL     1     112.831 154.642 143.159  0.00  0.00    +0.000 C 
BRANCH  38  39
ATOM     39  C   UNL     1     112.479 155.055 144.589  0.00  0.00    -0.000 C 
BRANCH  39  40
ATOM     40  C   UNL     1     111.133 155.783 144.593  0.00  0.00    -0.000 C 
BRANCH  40  41
ATOM     41  C   UNL     1     110.232 155.181 145.673  0.00  0.00    -0.003 C 
ATOM     42  C   UNL     1     111.097 154.536 146.758  0.00  0.00    +0.004 C 
ENDBRANCH  40  41
ENDBRANCH  39  40
ENDBRANCH  38  39
ENDBRANCH  37  38
ENDBRANCH  36  37
ENDBRANCH  35  36
ENDBRANCH  34  35
ENDBRANCH  32  33
ENDBRANCH  31  32
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  24  26
ENDBRANCH  23  24
ENDBRANCH   1  23
BRANCH   1  43
ATOM     43  C   UNL     1     111.109 147.604 135.359  0.00  0.00    +0.216 C 
BRANCH  43  44
ATOM     44  O   UNL     1     110.086 147.215 134.441  0.00  0.00    -0.324 OA
BRANCH  44  45
ATOM     45  P   UNL     1     109.686 148.091 133.151  0.00  0.00    +0.213 P 
ATOM     46  O   UNL     1     110.938 149.000 132.709  0.00  0.00    -0.437 OA
ATOM     47  O   UNL     1     109.315 147.188 132.037  0.00  0.00    -0.517 OA
BRANCH  45  48
ATOM     48  O   UNL     1     108.436 149.038 133.512  0.00  0.00    -0.319 OA
BRANCH  48  49
ATOM     49  C   UNL     1     107.076 148.629 133.351  0.00  0.00    +0.188 C 
ATOM     50  C   UNL     1     106.641 148.862 131.902  0.00  0.00    +0.177 C 
ATOM     51  C   UNL     1     105.186 148.423 131.730  0.00  0.00    +0.177 C 
ATOM     52  C   UNL     1     104.293 149.238 132.667  0.00  0.00    +0.184 C 
ATOM     53  C   UNL     1     104.728 149.004 134.115  0.00  0.00    +0.184 C 
ATOM     54  C   UNL     1     106.183 149.443 134.288  0.00  0.00    +0.178 C 
BRANCH  54  55
ATOM     55  O   UNL     1     106.589 149.225 135.641  0.00  0.00    -0.386 OA
ATOM     56  H   UNL     1     106.434 148.298 135.879  0.00  0.00    +0.210 HD
ENDBRANCH  54  55
BRANCH  51  57
ATOM     57  O   UNL     1     104.780 148.642 130.377  0.00  0.00    -0.386 OA
ATOM     58  H   UNL     1     104.898 149.578 130.151  0.00  0.00    +0.210 HD
ENDBRANCH  51  57
BRANCH  50  59
ATOM     59  O   UNL     1     106.761 150.251 131.586  0.00  0.00    -0.386 OA
ATOM     60  H   UNL     1     106.340 150.425 130.730  0.00  0.00    +0.210 HD
ENDBRANCH  50  59
BRANCH  52  61
ATOM     61  O   UNL     1     102.933 148.829 132.505  0.00  0.00    -0.359 OA
BRANCH  61  62
ATOM     62  P   UNL     1     101.848 149.693 131.690  0.00  0.00    -0.014 P 
ATOM     63  O   UNL     1     100.955 148.711 130.779  0.00  0.00    -0.577 OA
ATOM     64  O   UNL     1     102.607 150.756 130.748  0.00  0.00    -0.577 OA
ATOM     65  O   UNL     1     100.974 150.413 132.642  0.00  0.00    -0.638 OA
ENDBRANCH  61  62
ENDBRANCH  52  61
BRANCH  53  66
ATOM     66  O   UNL     1     103.894 149.765 134.991  0.00  0.00    -0.359 OA
BRANCH  66  67
ATOM     67  P   UNL     1     103.099 149.114 136.232  0.00  0.00    -0.014 P 
ATOM     68  O   UNL     1     101.918 150.105 136.692  0.00  0.00    -0.577 OA
ATOM     69  O   UNL     1     104.116 148.884 137.459  0.00  0.00    -0.577 OA
ATOM     70  O   UNL     1     102.522 147.815 135.820  0.00  0.00    -0.638 OA
ENDBRANCH  66  67
ENDBRANCH  53  66
ENDBRANCH  48  49
ENDBRANCH  45  48
ENDBRANCH  44  45
ENDBRANCH  43  44
ENDBRANCH   1  43
TORSDOF 47
ENDMDL
MODEL 4
REMARK VINA RESULT:    -6.806      1.435      2.158
REMARK INTER + INTRA:         -30.384
REMARK INTER:                 -25.022
REMARK INTRA:                  -5.363
REMARK UNBOUND:                -5.473
REMARK  Name = 
REMARK  49 active torsions:
REMARK  status: ('A' for Active; 'I' for Inactive)
REMARK    1  A    between atoms: _1  and  _2
REMARK    2  A    between atoms: _2  and  _3
REMARK    3  A    between atoms: _3  and  _4
REMARK    4  A    between atoms: _4  and  _5
REMARK    5  A    between atoms: _5  and  _6
REMARK    6  A    between atoms: _6  and  _7
REMARK    7  A    between atoms: _7  and  _8
REMARK    8  A    between atoms: _8  and  _9
REMARK    9  A    between atoms: _10  and  _11
REMARK   10  A    between atoms: _11  and  _12
REMARK   11  A    between atoms: _12  and  _13
REMARK   12  A    between atoms: _13  and  _14
REMARK   13  A    between atoms: _14  and  _15
REMARK   14  A    between atoms: _15  and  _16
REMARK   15  A    between atoms: _16  and  _17
REMARK   16  A    between atoms: _17  and  _18
REMARK   17  A    between atoms: _18  and  _20
REMARK   18  A    between atoms: _20  and  _21
REMARK   19  A    between atoms: _21  and  _22
REMARK   20  A    between atoms: _22  and  _23
REMARK   21  A    between atoms: _22  and  _48
REMARK   22  A    between atoms: _23  and  _24
REMARK   23  A    between atoms: _24  and  _25
REMARK   24  A    between atoms: _25  and  _28
REMARK   25  A    between atoms: _28  and  _29
REMARK   26  A    between atoms: _30  and  _47
REMARK   27  A    between atoms: _31  and  _46
REMARK   28  A    between atoms: _32  and  _41
REMARK   29  A    between atoms: _33  and  _36
REMARK   30  A    between atoms: _34  and  _35
REMARK   31  A    between atoms: _36  and  _37
REMARK   32  A    between atoms: _41  and  _42
REMARK   33  A    between atoms: _48  and  _49
REMARK   34  A    between atoms: _49  and  _51
REMARK   35  A    between atoms: _51  and  _52
REMARK   36  A    between atoms: _52  and  _53
REMARK   37  A    between atoms: _53  and  _54
REMARK   38  A    between atoms: _54  and  _55
REMARK   39  A    between atoms: _55  and  _56
REMARK   40  A    between atoms: _56  and  _57
REMARK   41  A    between atoms: _57  and  _58
REMARK   42  A    between atoms: _59  and  _60
REMARK   43  A    between atoms: _60  and  _61
REMARK   44  A    between atoms: _61  and  _62
REMARK   45  A    between atoms: _62  and  _63
REMARK   46  A    between atoms: _63  and  _64
REMARK   47  A    between atoms: _64  and  _65
REMARK   48  A    between atoms: _65  and  _66
REMARK   49  A    between atoms: _66  and  _67
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   UNL     1     110.745 149.067 140.174  0.00  0.00    +0.240 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   UNL     1     111.385 150.414 140.515  0.00  0.00    +0.279 C 
BRANCH   2   3
ATOM      3  O   UNL     1     112.813 150.235 140.714  0.00  0.00    -0.461 OA
BRANCH   3   4
ATOM      4  C   UNL     1     113.292 150.483 141.943  0.00  0.00    +0.307 C 
ATOM      5  O   UNL     1     113.770 149.586 142.597  0.00  0.00    -0.251 OA
BRANCH   4   6
ATOM      6  C   UNL     1     113.227 151.877 142.510  0.00  0.00    +0.120 C 
BRANCH   6   7
ATOM      7  C   UNL     1     114.636 152.472 142.565  0.00  0.00    +0.011 C 
BRANCH   7   8
ATOM      8  C   UNL     1     114.838 153.182 143.906  0.00  0.00    +0.001 C 
BRANCH   8   9
ATOM      9  C   UNL     1     113.495 153.300 144.629  0.00  0.00    +0.000 C 
BRANCH   9  10
ATOM     10  C   UNL     1     113.571 154.421 145.667  0.00  0.00    +0.000 C 
BRANCH  10  11
ATOM     11  C   UNL     1     112.370 154.325 146.611  0.00  0.00    +0.004 C 
BRANCH  11  12
ATOM     12  C   UNL     1     111.529 155.597 146.496  0.00  0.00    +0.027 C 
BRANCH  12  14
ATOM     13  C   UNL     1     109.405 155.816 145.311  0.00  0.00    -0.031 C 
ATOM     14  C   UNL     1     110.088 155.226 146.261  0.00  0.00    -0.031 C 
BRANCH  13  15
ATOM     15  C   UNL     1     110.102 156.739 144.346  0.00  0.00    +0.027 C 
BRANCH  15  16
ATOM     16  C   UNL     1     110.711 155.920 143.205  0.00  0.00    +0.004 C 
BRANCH  16  17
ATOM     17  C   UNL     1     112.104 156.459 142.877  0.00  0.00    +0.000 C 
BRANCH  17  18
ATOM     18  C   UNL     1     112.807 155.500 141.913  0.00  0.00    +0.000 C 
BRANCH  18  19
ATOM     19  C   UNL     1     113.480 156.302 140.797  0.00  0.00    -0.000 C 
BRANCH  19  20
ATOM     20  C   UNL     1     114.238 155.348 139.871  0.00  0.00    -0.000 C 
BRANCH  20  22
ATOM     21  C   UNL     1     114.183 152.965 139.126  0.00  0.00    +0.004 C 
ATOM     22  C   UNL     1     113.327 154.180 139.486  0.00  0.00    -0.003 C 
ENDBRANCH  20  22
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH  13  15
ENDBRANCH  12  14
ENDBRANCH  11  12
ENDBRANCH  10  11
ENDBRANCH   9  10
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   6   7
ENDBRANCH   4   6
ENDBRANCH   3   4
ENDBRANCH   2   3
ENDBRANCH   1   2
BRANCH   1  23
ATOM     23  O   UNL     1     109.321 149.124 140.451  0.00  0.00    -0.456 OA
BRANCH  23  24
ATOM     24  C   UNL     1     108.924 148.761 141.680  0.00  0.00    +0.308 C 
ATOM     25  O   UNL     1     109.722 148.295 142.459  0.00  0.00    -0.251 OA
BRANCH  24  26
ATOM     26  C   UNL     1     107.484 148.932 142.089  0.00  0.00    +0.120 C 
BRANCH  26  27
ATOM     27  C   UNL     1     106.576 148.632 140.894  0.00  0.00    +0.011 C 
BRANCH  27  28
ATOM     28  C   UNL     1     105.659 149.829 140.637  0.00  0.00    +0.001 C 
BRANCH  28  29
ATOM     29  C   UNL     1     105.602 150.706 141.891  0.00  0.00    +0.000 C 
BRANCH  29  30
ATOM     30  C   UNL     1     104.651 151.881 141.649  0.00  0.00    +0.000 C 
BRANCH  30  31
ATOM     31  C   UNL     1     104.133 151.830 140.211  0.00  0.00    +0.004 C 
BRANCH  31  32
ATOM     32  C   UNL     1     103.505 153.176 139.847  0.00  0.00    +0.027 C 
BRANCH  32  33
ATOM     33  C   UNL     1     104.571 154.241 139.834  0.00  0.00    -0.031 C 
ATOM     34  C   UNL     1     104.616 155.112 138.858  0.00  0.00    -0.031 C 
BRANCH  34  35
ATOM     35  C   UNL     1     103.507 155.158 137.838  0.00  0.00    +0.027 C 
BRANCH  35  36
ATOM     36  C   UNL     1     104.110 155.207 136.432  0.00  0.00    +0.004 C 
BRANCH  36  37
ATOM     37  C   UNL     1     103.471 156.352 135.643  0.00  0.00    +0.000 C 
BRANCH  37  38
ATOM     38  C   UNL     1     102.611 157.201 136.581  0.00  0.00    +0.000 C 
BRANCH  38  39
ATOM     39  C   UNL     1     101.325 157.612 135.862  0.00  0.00    -0.000 C 
BRANCH  39  40
ATOM     40  C   UNL     1     101.415 159.086 135.458  0.00  0.00    -0.000 C 
BRANCH  40  41
ATOM     41  C   UNL     1     101.068 159.229 133.975  0.00  0.00    -0.003 C 
ATOM     42  C   UNL     1     100.925 157.841 133.348  0.00  0.00    +0.004 C 
ENDBRANCH  40  41
ENDBRANCH  39  40
ENDBRANCH  38  39
ENDBRANCH  37  38
ENDBRANCH  36  37
ENDBRANCH  35  36
ENDBRANCH  34  35
ENDBRANCH  32  33
ENDBRANCH  31  32
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  24  26
ENDBRANCH  23  24
ENDBRANCH   1  23
BRANCH   1  43
ATOM     43  C   UNL     1     110.965 148.758 138.692  0.00  0.00    +0.216 C 
BRANCH  43  44
ATOM     44  O   UNL     1     109.743 148.294 138.115  0.00  0.00    -0.324 OA
BRANCH  44  45
ATOM     45  P   UNL     1     109.688 147.393 136.782  0.00  0.00    +0.213 P 
ATOM     46  O   UNL     1     110.984 146.439 136.726  0.00  0.00    -0.437 OA
ATOM     47  O   UNL     1     108.464 146.561 136.800  0.00  0.00    -0.517 OA
BRANCH  45  48
ATOM     48  O   UNL     1     109.668 148.349 135.488  0.00  0.00    -0.319 OA
BRANCH  48  49
ATOM     49  C   UNL     1     108.772 148.157 134.392  0.00  0.00    +0.188 C 
ATOM     50  C   UNL     1     109.535 148.315 133.075  0.00  0.00    +0.177 C 
ATOM     51  C   UNL     1     108.575 148.108 131.902  0.00  0.00    +0.177 C 
ATOM     52  C   UNL     1     107.456 149.149 131.969  0.00  0.00    +0.184 C 
ATOM     53  C   UNL     1     106.693 148.991 133.286  0.00  0.00    +0.184 C 
ATOM     54  C   UNL     1     107.653 149.198 134.459  0.00  0.00    +0.178 C 
BRANCH  54  55
ATOM     55  O   UNL     1     106.940 149.050 135.689  0.00  0.00    -0.386 OA
ATOM     56  H   UNL     1     105.987 149.107 135.519  0.00  0.00    +0.210 HD
ENDBRANCH  54  55
BRANCH  51  57
ATOM     57  O   UNL     1     109.288 148.256 130.671  0.00  0.00    -0.386 OA
ATOM     58  H   UNL     1     110.168 147.859 130.759  0.00  0.00    +0.210 HD
ENDBRANCH  51  57
BRANCH  50  59
ATOM     59  O   UNL     1     110.099 149.625 133.005  0.00  0.00    -0.386 OA
ATOM     60  H   UNL     1     111.059 149.558 132.888  0.00  0.00    +0.210 HD
ENDBRANCH  50  59
BRANCH  52  61
ATOM     61  O   UNL     1     106.559 148.957 130.873  0.00  0.00    -0.359 OA
BRANCH  61  62
ATOM     62  P   UNL     1     105.926 147.527 130.497  0.00  0.00    -0.014 P 
ATOM     63  O   UNL     1     105.578 146.722 131.847  0.00  0.00    -0.577 OA
ATOM     64  O   UNL     1     106.987 146.682 129.628  0.00  0.00    -0.577 OA
ATOM     65  O   UNL     1     104.690 147.725 129.709  0.00  0.00    -0.638 OA
ENDBRANCH  61  62
ENDBRANCH  52  61
BRANCH  53  66
ATOM     66  O   UNL     1     105.647 149.964 133.350  0.00  0.00    -0.359 OA
BRANCH  66  67
ATOM     67  P   UNL     1     104.245 149.696 134.095  0.00  0.00    -0.014 P 
ATOM     68  O   UNL     1     104.163 148.152 134.544  0.00  0.00    -0.577 OA
ATOM     69  O   UNL     1     103.031 150.028 133.091  0.00  0.00    -0.577 OA
ATOM     70  O   UNL     1     104.148 150.563 135.291  0.00  0.00    -0.638 OA
ENDBRANCH  66  67
ENDBRANCH  53  66
ENDBRANCH  48  49
ENDBRANCH  45  48
ENDBRANCH  44  45
ENDBRANCH  43  44
ENDBRANCH   1  43
TORSDOF 47
ENDMDL
MODEL 5
REMARK VINA RESULT:    -6.742      2.669      5.392
REMARK INTER + INTRA:         -30.149
REMARK INTER:                 -24.302
REMARK INTRA:                  -5.847
REMARK UNBOUND:                -5.473
REMARK  Name = 
REMARK  49 active torsions:
REMARK  status: ('A' for Active; 'I' for Inactive)
REMARK    1  A    between atoms: _1  and  _2
REMARK    2  A    between atoms: _2  and  _3
REMARK    3  A    between atoms: _3  and  _4
REMARK    4  A    between atoms: _4  and  _5
REMARK    5  A    between atoms: _5  and  _6
REMARK    6  A    between atoms: _6  and  _7
REMARK    7  A    between atoms: _7  and  _8
REMARK    8  A    between atoms: _8  and  _9
REMARK    9  A    between atoms: _10  and  _11
REMARK   10  A    between atoms: _11  and  _12
REMARK   11  A    between atoms: _12  and  _13
REMARK   12  A    between atoms: _13  and  _14
REMARK   13  A    between atoms: _14  and  _15
REMARK   14  A    between atoms: _15  and  _16
REMARK   15  A    between atoms: _16  and  _17
REMARK   16  A    between atoms: _17  and  _18
REMARK   17  A    between atoms: _18  and  _20
REMARK   18  A    between atoms: _20  and  _21
REMARK   19  A    between atoms: _21  and  _22
REMARK   20  A    between atoms: _22  and  _23
REMARK   21  A    between atoms: _22  and  _48
REMARK   22  A    between atoms: _23  and  _24
REMARK   23  A    between atoms: _24  and  _25
REMARK   24  A    between atoms: _25  and  _28
REMARK   25  A    between atoms: _28  and  _29
REMARK   26  A    between atoms: _30  and  _47
REMARK   27  A    between atoms: _31  and  _46
REMARK   28  A    between atoms: _32  and  _41
REMARK   29  A    between atoms: _33  and  _36
REMARK   30  A    between atoms: _34  and  _35
REMARK   31  A    between atoms: _36  and  _37
REMARK   32  A    between atoms: _41  and  _42
REMARK   33  A    between atoms: _48  and  _49
REMARK   34  A    between atoms: _49  and  _51
REMARK   35  A    between atoms: _51  and  _52
REMARK   36  A    between atoms: _52  and  _53
REMARK   37  A    between atoms: _53  and  _54
REMARK   38  A    between atoms: _54  and  _55
REMARK   39  A    between atoms: _55  and  _56
REMARK   40  A    between atoms: _56  and  _57
REMARK   41  A    between atoms: _57  and  _58
REMARK   42  A    between atoms: _59  and  _60
REMARK   43  A    between atoms: _60  and  _61
REMARK   44  A    between atoms: _61  and  _62
REMARK   45  A    between atoms: _62  and  _63
REMARK   46  A    between atoms: _63  and  _64
REMARK   47  A    between atoms: _64  and  _65
REMARK   48  A    between atoms: _65  and  _66
REMARK   49  A    between atoms: _66  and  _67
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   UNL     1     104.693 150.976 141.091  0.00  0.00    +0.240 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   UNL     1     104.418 152.359 141.686  0.00  0.00    +0.279 C 
BRANCH   2   3
ATOM      3  O   UNL     1     104.917 152.408 143.049  0.00  0.00    -0.461 OA
BRANCH   3   4
ATOM      4  C   UNL     1     104.115 152.962 143.971  0.00  0.00    +0.307 C 
ATOM      5  O   UNL     1     103.064 152.435 144.253  0.00  0.00    -0.251 OA
BRANCH   4   6
ATOM      6  C   UNL     1     104.521 154.244 144.650  0.00  0.00    +0.120 C 
BRANCH   6   7
ATOM      7  C   UNL     1     105.330 153.922 145.908  0.00  0.00    +0.011 C 
BRANCH   7   8
ATOM      8  C   UNL     1     106.169 155.139 146.302  0.00  0.00    +0.001 C 
BRANCH   8   9
ATOM      9  C   UNL     1     107.613 154.703 146.556  0.00  0.00    +0.000 C 
BRANCH   9  10
ATOM     10  C   UNL     1     108.565 155.833 146.158  0.00  0.00    +0.000 C 
BRANCH  10  11
ATOM     11  C   UNL     1     108.195 156.343 144.763  0.00  0.00    +0.004 C 
BRANCH  11  12
ATOM     12  C   UNL     1     109.471 156.561 143.947  0.00  0.00    +0.027 C 
BRANCH  12  14
ATOM     13  C   UNL     1     111.740 155.665 144.052  0.00  0.00    -0.031 C 
ATOM     14  C   UNL     1     110.649 155.997 144.698  0.00  0.00    -0.031 C 
BRANCH  13  15
ATOM     15  C   UNL     1     111.882 156.001 142.591  0.00  0.00    +0.027 C 
BRANCH  15  16
ATOM     16  C   UNL     1     113.249 155.530 142.088  0.00  0.00    +0.004 C 
BRANCH  16  17
ATOM     17  C   UNL     1     113.472 156.041 140.664  0.00  0.00    +0.000 C 
BRANCH  17  18
ATOM     18  C   UNL     1     114.171 154.959 139.838  0.00  0.00    +0.000 C 
BRANCH  18  19
ATOM     19  C   UNL     1     113.125 154.003 139.260  0.00  0.00    -0.000 C 
BRANCH  19  20
ATOM     20  C   UNL     1     113.290 152.622 139.900  0.00  0.00    -0.000 C 
BRANCH  20  22
ATOM     21  C   UNL     1     114.460 150.444 139.546  0.00  0.00    +0.004 C 
ATOM     22  C   UNL     1     114.559 151.958 139.360  0.00  0.00    -0.003 C 
ENDBRANCH  20  22
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH  13  15
ENDBRANCH  12  14
ENDBRANCH  11  12
ENDBRANCH  10  11
ENDBRANCH   9  10
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   6   7
ENDBRANCH   4   6
ENDBRANCH   3   4
ENDBRANCH   2   3
ENDBRANCH   1   2
BRANCH   1  23
ATOM     23  O   UNL     1     104.739 151.072 139.644  0.00  0.00    -0.456 OA
BRANCH  23  24
ATOM     24  C   UNL     1     103.572 150.972 138.989  0.00  0.00    +0.308 C 
ATOM     25  O   UNL     1     102.705 150.242 139.408  0.00  0.00    -0.251 OA
BRANCH  24  26
ATOM     26  C   UNL     1     103.343 151.769 137.730  0.00  0.00    +0.120 C 
BRANCH  26  27
ATOM     27  C   UNL     1     102.122 152.674 137.914  0.00  0.00    +0.011 C 
BRANCH  27  28
ATOM     28  C   UNL     1     102.559 153.997 138.545  0.00  0.00    +0.001 C 
BRANCH  28  29
ATOM     29  C   UNL     1     103.685 154.612 137.710  0.00  0.00    +0.000 C 
BRANCH  29  30
ATOM     30  C   UNL     1     103.652 156.136 137.854  0.00  0.00    +0.000 C 
BRANCH  30  31
ATOM     31  C   UNL     1     102.348 156.675 137.266  0.00  0.00    +0.004 C 
BRANCH  31  32
ATOM     32  C   UNL     1     102.651 157.471 135.995  0.00  0.00    +0.027 C 
BRANCH  32  33
ATOM     33  C   UNL     1     101.864 156.900 134.844  0.00  0.00    -0.031 C 
ATOM     34  C   UNL     1     102.461 156.156 133.947  0.00  0.00    -0.031 C 
BRANCH  34  35
ATOM     35  C   UNL     1     103.893 155.731 134.153  0.00  0.00    +0.027 C 
BRANCH  35  36
ATOM     36  C   UNL     1     104.009 154.218 133.954  0.00  0.00    +0.004 C 
BRANCH  36  37
ATOM     37  C   UNL     1     103.129 153.789 132.777  0.00  0.00    +0.000 C 
BRANCH  37  38
ATOM     38  C   UNL     1     103.939 153.861 131.482  0.00  0.00    +0.000 C 
BRANCH  38  39
ATOM     39  C   UNL     1     103.257 154.821 130.505  0.00  0.00    -0.000 C 
BRANCH  39  40
ATOM     40  C   UNL     1     103.224 154.193 129.110  0.00  0.00    -0.000 C 
BRANCH  40  41
ATOM     41  C   UNL     1     103.925 155.121 128.117  0.00  0.00    -0.003 C 
ATOM     42  C   UNL     1     103.022 156.319 127.816  0.00  0.00    +0.004 C 
ENDBRANCH  40  41
ENDBRANCH  39  40
ENDBRANCH  38  39
ENDBRANCH  37  38
ENDBRANCH  36  37
ENDBRANCH  35  36
ENDBRANCH  34  35
ENDBRANCH  32  33
ENDBRANCH  31  32
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  24  26
ENDBRANCH  23  24
ENDBRANCH   1  23
BRANCH   1  43
ATOM     43  C   UNL     1     106.034 150.454 141.612  0.00  0.00    +0.216 C 
BRANCH  43  44
ATOM     44  O   UNL     1     105.994 149.028 141.686  0.00  0.00    -0.324 OA
BRANCH  44  45
ATOM     45  P   UNL     1     107.112 148.082 141.017  0.00  0.00    +0.213 P 
ATOM     46  O   UNL     1     108.472 148.919 140.815  0.00  0.00    -0.437 OA
ATOM     47  O   UNL     1     107.372 146.924 141.902  0.00  0.00    -0.517 OA
BRANCH  45  48
ATOM     48  O   UNL     1     106.587 147.558 139.589  0.00  0.00    -0.319 OA
BRANCH  48  49
ATOM     49  C   UNL     1     106.818 148.263 138.367  0.00  0.00    +0.188 C 
ATOM     50  C   UNL     1     105.500 148.406 137.603  0.00  0.00    +0.177 C 
ATOM     51  C   UNL     1     105.749 149.161 136.296  0.00  0.00    +0.177 C 
ATOM     52  C   UNL     1     106.751 148.385 135.441  0.00  0.00    +0.184 C 
ATOM     53  C   UNL     1     108.069 148.242 136.205  0.00  0.00    +0.184 C 
ATOM     54  C   UNL     1     107.821 147.487 137.512  0.00  0.00    +0.178 C 
BRANCH  54  55
ATOM     55  O   UNL     1     109.052 147.354 138.226  0.00  0.00    -0.386 OA
ATOM     56  H   UNL     1     109.705 146.908 137.665  0.00  0.00    +0.210 HD
ENDBRANCH  54  55
BRANCH  51  57
ATOM     57  O   UNL     1     104.518 149.294 135.581  0.00  0.00    -0.386 OA
ATOM     58  H   UNL     1     103.918 148.575 135.835  0.00  0.00    +0.210 HD
ENDBRANCH  51  57
BRANCH  50  59
ATOM     59  O   UNL     1     104.975 147.109 137.312  0.00  0.00    -0.386 OA
ATOM     60  H   UNL     1     104.421 147.156 136.518  0.00  0.00    +0.210 HD
ENDBRANCH  50  59
BRANCH  52  61
ATOM     61  O   UNL     1     106.983 149.089 134.219  0.00  0.00    -0.359 OA
BRANCH  61  62
ATOM     62  P   UNL     1     106.582 148.499 132.777  0.00  0.00    -0.014 P 
ATOM     63  O   UNL     1     107.658 147.386 132.334  0.00  0.00    -0.577 OA
ATOM     64  O   UNL     1     106.568 149.692 131.694  0.00  0.00    -0.577 OA
ATOM     65  O   UNL     1     105.239 147.885 132.850  0.00  0.00    -0.638 OA
ENDBRANCH  61  62
ENDBRANCH  52  61
BRANCH  53  66
ATOM     66  O   UNL     1     109.007 147.516 135.407  0.00  0.00    -0.359 OA
BRANCH  66  67
ATOM     67  P   UNL     1     110.452 148.100 135.004  0.00  0.00    -0.014 P 
ATOM     68  O   UNL     1     111.273 146.983 134.186  0.00  0.00    -0.577 OA
ATOM     69  O   UNL     1     111.264 148.492 136.338  0.00  0.00    -0.577 OA
ATOM     70  O   UNL     1     110.281 149.303 134.159  0.00  0.00    -0.638 OA
ENDBRANCH  66  67
ENDBRANCH  53  66
ENDBRANCH  48  49
ENDBRANCH  45  48
ENDBRANCH  44  45
ENDBRANCH  43  44
ENDBRANCH   1  43
TORSDOF 47
ENDMDL
MODEL 6
REMARK VINA RESULT:    -6.723      3.641      7.854
REMARK INTER + INTRA:         -30.080
REMARK INTER:                 -24.317
REMARK INTRA:                  -5.764
REMARK UNBOUND:                -5.473
REMARK  Name = 
REMARK  49 active torsions:
REMARK  status: ('A' for Active; 'I' for Inactive)
REMARK    1  A    between atoms: _1  and  _2
REMARK    2  A    between atoms: _2  and  _3
REMARK    3  A    between atoms: _3  and  _4
REMARK    4  A    between atoms: _4  and  _5
REMARK    5  A    between atoms: _5  and  _6
REMARK    6  A    between atoms: _6  and  _7
REMARK    7  A    between atoms: _7  and  _8
REMARK    8  A    between atoms: _8  and  _9
REMARK    9  A    between atoms: _10  and  _11
REMARK   10  A    between atoms: _11  and  _12
REMARK   11  A    between atoms: _12  and  _13
REMARK   12  A    between atoms: _13  and  _14
REMARK   13  A    between atoms: _14  and  _15
REMARK   14  A    between atoms: _15  and  _16
REMARK   15  A    between atoms: _16  and  _17
REMARK   16  A    between atoms: _17  and  _18
REMARK   17  A    between atoms: _18  and  _20
REMARK   18  A    between atoms: _20  and  _21
REMARK   19  A    between atoms: _21  and  _22
REMARK   20  A    between atoms: _22  and  _23
REMARK   21  A    between atoms: _22  and  _48
REMARK   22  A    between atoms: _23  and  _24
REMARK   23  A    between atoms: _24  and  _25
REMARK   24  A    between atoms: _25  and  _28
REMARK   25  A    between atoms: _28  and  _29
REMARK   26  A    between atoms: _30  and  _47
REMARK   27  A    between atoms: _31  and  _46
REMARK   28  A    between atoms: _32  and  _41
REMARK   29  A    between atoms: _33  and  _36
REMARK   30  A    between atoms: _34  and  _35
REMARK   31  A    between atoms: _36  and  _37
REMARK   32  A    between atoms: _41  and  _42
REMARK   33  A    between atoms: _48  and  _49
REMARK   34  A    between atoms: _49  and  _51
REMARK   35  A    between atoms: _51  and  _52
REMARK   36  A    between atoms: _52  and  _53
REMARK   37  A    between atoms: _53  and  _54
REMARK   38  A    between atoms: _54  and  _55
REMARK   39  A    between atoms: _55  and  _56
REMARK   40  A    between atoms: _56  and  _57
REMARK   41  A    between atoms: _57  and  _58
REMARK   42  A    between atoms: _59  and  _60
REMARK   43  A    between atoms: _60  and  _61
REMARK   44  A    between atoms: _61  and  _62
REMARK   45  A    between atoms: _62  and  _63
REMARK   46  A    between atoms: _63  and  _64
REMARK   47  A    between atoms: _64  and  _65
REMARK   48  A    between atoms: _65  and  _66
REMARK   49  A    between atoms: _66  and  _67
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   UNL     1     103.380 152.397 139.225  0.00  0.00    +0.240 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   UNL     1     103.216 152.011 140.697  0.00  0.00    +0.279 C 
BRANCH   2   3
ATOM      3  O   UNL     1     103.374 153.192 141.527  0.00  0.00    -0.461 OA
BRANCH   3   4
ATOM      4  C   UNL     1     104.204 153.091 142.577  0.00  0.00    +0.307 C 
ATOM      5  O   UNL     1     104.933 152.133 142.682  0.00  0.00    -0.251 OA
BRANCH   4   6
ATOM      6  C   UNL     1     104.222 154.169 143.630  0.00  0.00    +0.120 C 
BRANCH   6   7
ATOM      7  C   UNL     1     103.924 153.552 144.998  0.00  0.00    +0.011 C 
BRANCH   7   8
ATOM      8  C   UNL     1     105.066 153.877 145.964  0.00  0.00    +0.001 C 
BRANCH   8   9
ATOM      9  C   UNL     1     105.824 155.108 145.463  0.00  0.00    +0.000 C 
BRANCH   9  10
ATOM     10  C   UNL     1     106.928 155.466 146.458  0.00  0.00    +0.000 C 
BRANCH  10  11
ATOM     11  C   UNL     1     108.165 154.608 146.179  0.00  0.00    +0.004 C 
BRANCH  11  12
ATOM     12  C   UNL     1     109.224 155.457 145.473  0.00  0.00    +0.027 C 
BRANCH  12  14
ATOM     13  C   UNL     1     111.615 155.095 145.132  0.00  0.00    -0.031 C 
ATOM     14  C   UNL     1     110.593 155.049 145.951  0.00  0.00    -0.031 C 
BRANCH  13  15
ATOM     15  C   UNL     1     111.458 155.714 143.767  0.00  0.00    +0.027 C 
BRANCH  15  16
ATOM     16  C   UNL     1     112.806 155.703 143.043  0.00  0.00    +0.004 C 
BRANCH  16  17
ATOM     17  C   UNL     1     112.602 155.269 141.591  0.00  0.00    +0.000 C 
BRANCH  17  18
ATOM     18  C   UNL     1     113.615 155.988 140.697  0.00  0.00    +0.000 C 
BRANCH  18  19
ATOM     19  C   UNL     1     114.486 154.954 139.980  0.00  0.00    -0.000 C 
BRANCH  19  20
ATOM     20  C   UNL     1     113.601 153.826 139.445  0.00  0.00    -0.000 C 
BRANCH  20  22
ATOM     21  C   UNL     1     114.981 152.275 140.834  0.00  0.00    +0.004 C 
ATOM     22  C   UNL     1     114.391 152.515 139.444  0.00  0.00    -0.003 C 
ENDBRANCH  20  22
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH  13  15
ENDBRANCH  12  14
ENDBRANCH  11  12
ENDBRANCH  10  11
ENDBRANCH   9  10
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   6   7
ENDBRANCH   4   6
ENDBRANCH   3   4
ENDBRANCH   2   3
ENDBRANCH   1   2
BRANCH   1  23
ATOM     23  O   UNL     1     102.635 151.467 138.396  0.00  0.00    -0.456 OA
BRANCH  23  24
ATOM     24  C   UNL     1     103.112 150.217 138.301  0.00  0.00    +0.308 C 
ATOM     25  O   UNL     1     102.421 149.281 138.626  0.00  0.00    -0.251 OA
BRANCH  24  26
ATOM     26  C   UNL     1     104.511 149.980 137.791  0.00  0.00    +0.120 C 
BRANCH  26  27
ATOM     27  C   UNL     1     105.289 149.141 138.807  0.00  0.00    +0.011 C 
BRANCH  27  28
ATOM     28  C   UNL     1     106.391 148.362 138.086  0.00  0.00    +0.001 C 
BRANCH  28  29
ATOM     29  C   UNL     1     106.128 148.385 136.579  0.00  0.00    +0.000 C 
BRANCH  29  30
ATOM     30  C   UNL     1     107.460 148.308 135.828  0.00  0.00    +0.000 C 
BRANCH  30  31
ATOM     31  C   UNL     1     107.363 149.116 134.533  0.00  0.00    +0.004 C 
BRANCH  31  32
ATOM     32  C   UNL     1     107.840 148.259 133.360  0.00  0.00    +0.027 C 
BRANCH  32  33
ATOM     33  C   UNL     1     108.844 149.035 132.546  0.00  0.00    -0.031 C 
ATOM     34  C   UNL     1     110.108 148.697 132.569  0.00  0.00    -0.031 C 
BRANCH  34  35
ATOM     35  C   UNL     1     110.538 147.434 133.272  0.00  0.00    +0.027 C 
BRANCH  35  36
ATOM     36  C   UNL     1     111.637 147.764 134.285  0.00  0.00    +0.004 C 
BRANCH  36  37
ATOM     37  C   UNL     1     111.197 147.312 135.679  0.00  0.00    +0.000 C 
BRANCH  37  38
ATOM     38  C   UNL     1     112.147 147.896 136.727  0.00  0.00    +0.000 C 
BRANCH  38  39
ATOM     39  C   UNL     1     111.341 148.677 137.768  0.00  0.00    -0.000 C 
BRANCH  39  40
ATOM     40  C   UNL     1     112.292 149.272 138.808  0.00  0.00    -0.000 C 
BRANCH  40  41
ATOM     41  C   UNL     1     111.525 150.250 139.699  0.00  0.00    -0.003 C 
ATOM     42  C   UNL     1     111.291 149.615 141.071  0.00  0.00    +0.004 C 
ENDBRANCH  40  41
ENDBRANCH  39  40
ENDBRANCH  38  39
ENDBRANCH  37  38
ENDBRANCH  36  37
ENDBRANCH  35  36
ENDBRANCH  34  35
ENDBRANCH  32  33
ENDBRANCH  31  32
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  24  26
ENDBRANCH  23  24
ENDBRANCH   1  23
BRANCH   1  43
ATOM     43  C   UNL     1     102.849 153.815 139.007  0.00  0.00    +0.216 C 
BRANCH  43  44
ATOM     44  O   UNL     1     103.928 154.675 138.634  0.00  0.00    -0.324 OA
BRANCH  44  45
ATOM     45  P   UNL     1     103.852 155.685 137.382  0.00  0.00    +0.213 P 
ATOM     46  O   UNL     1     103.315 157.118 137.881  0.00  0.00    -0.437 OA
ATOM     47  O   UNL     1     105.201 155.841 136.793  0.00  0.00    -0.517 OA
BRANCH  45  48
ATOM     48  O   UNL     1     102.848 155.091 136.274  0.00  0.00    -0.319 OA
BRANCH  48  49
ATOM     49  C   UNL     1     103.256 154.779 134.940  0.00  0.00    +0.188 C 
ATOM     50  C   UNL     1     102.609 155.765 133.965  0.00  0.00    +0.177 C 
ATOM     51  C   UNL     1     103.047 155.431 132.537  0.00  0.00    +0.177 C 
ATOM     52  C   UNL     1     102.608 154.008 132.189  0.00  0.00    +0.184 C 
ATOM     53  C   UNL     1     103.255 153.022 133.164  0.00  0.00    +0.184 C 
ATOM     54  C   UNL     1     102.817 153.356 134.591  0.00  0.00    +0.178 C 
BRANCH  54  55
ATOM     55  O   UNL     1     103.422 152.435 135.502  0.00  0.00    -0.386 OA
ATOM     56  H   UNL     1     103.532 152.862 136.366  0.00  0.00    +0.210 HD
ENDBRANCH  54  55
BRANCH  51  57
ATOM     57  O   UNL     1     102.443 156.352 131.626  0.00  0.00    -0.386 OA
ATOM     58  H   UNL     1     101.678 156.770 132.050  0.00  0.00    +0.210 HD
ENDBRANCH  51  57
BRANCH  50  59
ATOM     59  O   UNL     1     101.187 155.668 134.062  0.00  0.00    -0.386 OA
ATOM     60  H   UNL     1     100.932 154.738 134.157  0.00  0.00    +0.210 HD
ENDBRANCH  50  59
BRANCH  52  61
ATOM     61  O   UNL     1     103.017 153.696 130.855  0.00  0.00    -0.359 OA
BRANCH  61  62
ATOM     62  P   UNL     1     101.975 153.364 129.674  0.00  0.00    -0.014 P 
ATOM     63  O   UNL     1     100.494 153.222 130.288  0.00  0.00    -0.577 OA
ATOM     64  O   UNL     1     102.396 151.982 128.962  0.00  0.00    -0.577 OA
ATOM     65  O   UNL     1     101.994 154.457 128.677  0.00  0.00    -0.638 OA
ENDBRANCH  61  62
ENDBRANCH  52  61
BRANCH  53  66
ATOM     66  O   UNL     1     102.845 151.692 132.839  0.00  0.00    -0.359 OA
BRANCH  66  67
ATOM     67  P   UNL     1     103.886 150.484 132.614  0.00  0.00    -0.014 P 
ATOM     68  O   UNL     1     104.020 149.632 133.972  0.00  0.00    -0.577 OA
ATOM     69  O   UNL     1     105.326 151.084 132.213  0.00  0.00    -0.577 OA
ATOM     70  O   UNL     1     103.397 149.607 131.527  0.00  0.00    -0.638 OA
ENDBRANCH  66  67
ENDBRANCH  53  66
ENDBRANCH  48  49
ENDBRANCH  45  48
ENDBRANCH  44  45
ENDBRANCH  43  44
ENDBRANCH   1  43
TORSDOF 47
ENDMDL
MODEL 7
REMARK VINA RESULT:    -6.586      2.787      5.503
REMARK INTER + INTRA:         -29.579
REMARK INTER:                 -22.501
REMARK INTRA:                  -7.078
REMARK UNBOUND:                -5.473
REMARK  Name = 
REMARK  49 active torsions:
REMARK  status: ('A' for Active; 'I' for Inactive)
REMARK    1  A    between atoms: _1  and  _2
REMARK    2  A    between atoms: _2  and  _3
REMARK    3  A    between atoms: _3  and  _4
REMARK    4  A    between atoms: _4  and  _5
REMARK    5  A    between atoms: _5  and  _6
REMARK    6  A    between atoms: _6  and  _7
REMARK    7  A    between atoms: _7  and  _8
REMARK    8  A    between atoms: _8  and  _9
REMARK    9  A    between atoms: _10  and  _11
REMARK   10  A    between atoms: _11  and  _12
REMARK   11  A    between atoms: _12  and  _13
REMARK   12  A    between atoms: _13  and  _14
REMARK   13  A    between atoms: _14  and  _15
REMARK   14  A    between atoms: _15  and  _16
REMARK   15  A    between atoms: _16  and  _17
REMARK   16  A    between atoms: _17  and  _18
REMARK   17  A    between atoms: _18  and  _20
REMARK   18  A    between atoms: _20  and  _21
REMARK   19  A    between atoms: _21  and  _22
REMARK   20  A    between atoms: _22  and  _23
REMARK   21  A    between atoms: _22  and  _48
REMARK   22  A    between atoms: _23  and  _24
REMARK   23  A    between atoms: _24  and  _25
REMARK   24  A    between atoms: _25  and  _28
REMARK   25  A    between atoms: _28  and  _29
REMARK   26  A    between atoms: _30  and  _47
REMARK   27  A    between atoms: _31  and  _46
REMARK   28  A    between atoms: _32  and  _41
REMARK   29  A    between atoms: _33  and  _36
REMARK   30  A    between atoms: _34  and  _35
REMARK   31  A    between atoms: _36  and  _37
REMARK   32  A    between atoms: _41  and  _42
REMARK   33  A    between atoms: _48  and  _49
REMARK   34  A    between atoms: _49  and  _51
REMARK   35  A    between atoms: _51  and  _52
REMARK   36  A    between atoms: _52  and  _53
REMARK   37  A    between atoms: _53  and  _54
REMARK   38  A    between atoms: _54  and  _55
REMARK   39  A    between atoms: _55  and  _56
REMARK   40  A    between atoms: _56  and  _57
REMARK   41  A    between atoms: _57  and  _58
REMARK   42  A    between atoms: _59  and  _60
REMARK   43  A    between atoms: _60  and  _61
REMARK   44  A    between atoms: _61  and  _62
REMARK   45  A    between atoms: _62  and  _63
REMARK   46  A    between atoms: _63  and  _64
REMARK   47  A    between atoms: _64  and  _65
REMARK   48  A    between atoms: _65  and  _66
REMARK   49  A    between atoms: _66  and  _67
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   UNL     1     104.482 151.765 141.342  0.00  0.00    +0.240 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   UNL     1     103.909 152.714 142.396  0.00  0.00    +0.279 C 
BRANCH   2   3
ATOM      3  O   UNL     1     104.871 152.881 143.472  0.00  0.00    -0.461 OA
BRANCH   3   4
ATOM      4  C   UNL     1     104.432 153.473 144.594  0.00  0.00    +0.307 C 
ATOM      5  O   UNL     1     103.397 153.112 145.103  0.00  0.00    -0.251 OA
BRANCH   4   6
ATOM      6  C   UNL     1     105.228 154.592 145.216  0.00  0.00    +0.120 C 
BRANCH   6   7
ATOM      7  C   UNL     1     106.155 154.023 146.290  0.00  0.00    +0.011 C 
BRANCH   7   8
ATOM      8  C   UNL     1     107.333 154.976 146.506  0.00  0.00    +0.001 C 
BRANCH   8   9
ATOM      9  C   UNL     1     108.641 154.183 146.490  0.00  0.00    +0.000 C 
BRANCH   9  10
ATOM     10  C   UNL     1     109.789 155.101 146.067  0.00  0.00    +0.000 C 
BRANCH  10  11
ATOM     11  C   UNL     1     109.318 156.019 144.937  0.00  0.00    +0.004 C 
BRANCH  11  12
ATOM     12  C   UNL     1     110.428 156.152 143.893  0.00  0.00    +0.027 C 
BRANCH  12  14
ATOM     13  C   UNL     1     112.721 155.360 143.610  0.00  0.00    -0.031 C 
ATOM     14  C   UNL     1     111.661 155.435 144.377  0.00  0.00    -0.031 C 
BRANCH  13  15
ATOM     15  C   UNL     1     112.769 156.132 142.317  0.00  0.00    +0.027 C 
BRANCH  15  16
ATOM     16  C   UNL     1     112.787 155.154 141.139  0.00  0.00    +0.004 C 
BRANCH  16  17
ATOM     17  C   UNL     1     113.885 155.561 140.155  0.00  0.00    +0.000 C 
BRANCH  17  18
ATOM     18  C   UNL     1     113.891 154.594 138.970  0.00  0.00    +0.000 C 
BRANCH  18  19
ATOM     19  C   UNL     1     113.289 153.255 139.401  0.00  0.00    -0.000 C 
BRANCH  19  20
ATOM     20  C   UNL     1     114.385 152.187 139.423  0.00  0.00    -0.000 C 
BRANCH  20  22
ATOM     21  C   UNL     1     113.922 151.477 141.772  0.00  0.00    +0.004 C 
ATOM     22  C   UNL     1     114.967 152.082 140.834  0.00  0.00    -0.003 C 
ENDBRANCH  20  22
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH  13  15
ENDBRANCH  12  14
ENDBRANCH  11  12
ENDBRANCH  10  11
ENDBRANCH   9  10
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   6   7
ENDBRANCH   4   6
ENDBRANCH   3   4
ENDBRANCH   2   3
ENDBRANCH   1   2
BRANCH   1  23
ATOM     23  O   UNL     1     104.769 152.507 140.128  0.00  0.00    -0.456 OA
BRANCH  23  24
ATOM     24  C   UNL     1     103.724 152.830 139.350  0.00  0.00    +0.308 C 
ATOM     25  O   UNL     1     102.890 151.997 139.084  0.00  0.00    -0.251 OA
BRANCH  24  26
ATOM     26  C   UNL     1     103.593 154.229 138.807  0.00  0.00    +0.120 C 
BRANCH  26  27
ATOM     27  C   UNL     1     104.869 155.017 139.113  0.00  0.00    +0.011 C 
BRANCH  27  28
ATOM     28  C   UNL     1     105.318 155.767 137.858  0.00  0.00    +0.001 C 
BRANCH  28  29
ATOM     29  C   UNL     1     104.113 155.999 136.944  0.00  0.00    +0.000 C 
BRANCH  29  30
ATOM     30  C   UNL     1     104.511 155.717 135.493  0.00  0.00    +0.000 C 
BRANCH  30  31
ATOM     31  C   UNL     1     103.263 155.740 134.609  0.00  0.00    +0.004 C 
BRANCH  31  32
ATOM     32  C   UNL     1     103.203 154.457 133.778  0.00  0.00    +0.027 C 
BRANCH  32  33
ATOM     33  C   UNL     1     103.718 153.302 134.597  0.00  0.00    -0.031 C 
ATOM     34  C   UNL     1     102.913 152.667 135.412  0.00  0.00    -0.031 C 
BRANCH  34  35
ATOM     35  C   UNL     1     101.438 152.977 135.408  0.00  0.00    +0.027 C 
BRANCH  35  36
ATOM     36  C   UNL     1     100.693 151.899 134.618  0.00  0.00    +0.004 C 
BRANCH  36  37
ATOM     37  C   UNL     1     101.293 150.528 134.935  0.00  0.00    +0.000 C 
BRANCH  37  38
ATOM     38  C   UNL     1     101.043 149.578 133.762  0.00  0.00    +0.000 C 
BRANCH  38  39
ATOM     39  C   UNL     1     102.382 149.144 133.162  0.00  0.00    -0.000 C 
BRANCH  39  40
ATOM     40  C   UNL     1     103.035 150.336 132.457  0.00  0.00    -0.000 C 
BRANCH  40  41
ATOM     41  C   UNL     1     102.186 150.741 131.251  0.00  0.00    -0.003 C 
ATOM     42  C   UNL     1     102.156 152.266 131.138  0.00  0.00    +0.004 C 
ENDBRANCH  40  41
ENDBRANCH  39  40
ENDBRANCH  38  39
ENDBRANCH  37  38
ENDBRANCH  36  37
ENDBRANCH  35  36
ENDBRANCH  34  35
ENDBRANCH  32  33
ENDBRANCH  31  32
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  24  26
ENDBRANCH  23  24
ENDBRANCH   1  23
BRANCH   1  43
ATOM     43  C   UNL     1     105.772 151.133 141.872  0.00  0.00    +0.216 C 
BRANCH  43  44
ATOM     44  O   UNL     1     105.615 149.715 141.938  0.00  0.00    -0.324 OA
BRANCH  44  45
ATOM     45  P   UNL     1     106.796 148.684 141.571  0.00  0.00    +0.213 P 
ATOM     46  O   UNL     1     108.179 149.490 141.398  0.00  0.00    -0.437 OA
ATOM     47  O   UNL     1     106.938 147.690 142.660  0.00  0.00    -0.517 OA
BRANCH  45  48
ATOM     48  O   UNL     1     106.440 147.926 140.197  0.00  0.00    -0.319 OA
BRANCH  48  49
ATOM     49  C   UNL     1     106.684 148.494 138.909  0.00  0.00    +0.188 C 
ATOM     50  C   UNL     1     105.385 148.500 138.099  0.00  0.00    +0.177 C 
ATOM     51  C   UNL     1     105.647 149.110 136.720  0.00  0.00    +0.177 C 
ATOM     52  C   UNL     1     106.700 148.278 135.987  0.00  0.00    +0.184 C 
ATOM     53  C   UNL     1     107.999 148.272 136.796  0.00  0.00    +0.184 C 
ATOM     54  C   UNL     1     107.737 147.662 138.175  0.00  0.00    +0.178 C 
BRANCH  54  55
ATOM     55  O   UNL     1     108.950 147.657 138.931  0.00  0.00    -0.386 OA
ATOM     56  H   UNL     1     108.872 148.279 139.671  0.00  0.00    +0.210 HD
ENDBRANCH  54  55
BRANCH  51  57
ATOM     57  O   UNL     1     104.434 149.115 135.965  0.00  0.00    -0.386 OA
ATOM     58  H   UNL     1     104.425 148.354 135.363  0.00  0.00    +0.210 HD
ENDBRANCH  51  57
BRANCH  50  59
ATOM     59  O   UNL     1     104.912 147.161 137.947  0.00  0.00    -0.386 OA
ATOM     60  H   UNL     1     104.520 146.860 138.781  0.00  0.00    +0.210 HD
ENDBRANCH  50  59
BRANCH  52  61
ATOM     61  O   UNL     1     106.944 148.846 134.698  0.00  0.00    -0.359 OA
BRANCH  61  62
ATOM     62  P   UNL     1     106.631 148.070 133.324  0.00  0.00    -0.014 P 
ATOM     63  O   UNL     1     106.463 149.137 132.131  0.00  0.00    -0.577 OA
ATOM     64  O   UNL     1     105.269 147.224 133.483  0.00  0.00    -0.577 OA
ATOM     65  O   UNL     1     107.747 147.151 133.010  0.00  0.00    -0.638 OA
ENDBRANCH  61  62
ENDBRANCH  52  61
BRANCH  53  66
ATOM     66  O   UNL     1     108.983 147.494 136.111  0.00  0.00    -0.359 OA
BRANCH  66  67
ATOM     67  P   UNL     1     110.428 148.074 135.700  0.00  0.00    -0.014 P 
ATOM     68  O   UNL     1     111.093 148.804 136.971  0.00  0.00    -0.577 OA
ATOM     69  O   UNL     1     110.260 149.134 134.500  0.00  0.00    -0.577 OA
ATOM     70  O   UNL     1     111.299 146.962 135.258  0.00  0.00    -0.638 OA
ENDBRANCH  66  67
ENDBRANCH  53  66
ENDBRANCH  48  49
ENDBRANCH  45  48
ENDBRANCH  44  45
ENDBRANCH  43  44
ENDBRANCH   1  43
TORSDOF 47
ENDMDL
MODEL 8
REMARK VINA RESULT:    -6.493      3.150      5.931
REMARK INTER + INTRA:         -29.236
REMARK INTER:                 -24.288
REMARK INTRA:                  -4.947
REMARK UNBOUND:                -5.473
REMARK  Name = 
REMARK  49 active torsions:
REMARK  status: ('A' for Active; 'I' for Inactive)
REMARK    1  A    between atoms: _1  and  _2
REMARK    2  A    between atoms: _2  and  _3
REMARK    3  A    between atoms: _3  and  _4
REMARK    4  A    between atoms: _4  and  _5
REMARK    5  A    between atoms: _5  and  _6
REMARK    6  A    between atoms: _6  and  _7
REMARK    7  A    between atoms: _7  and  _8
REMARK    8  A    between atoms: _8  and  _9
REMARK    9  A    between atoms: _10  and  _11
REMARK   10  A    between atoms: _11  and  _12
REMARK   11  A    between atoms: _12  and  _13
REMARK   12  A    between atoms: _13  and  _14
REMARK   13  A    between atoms: _14  and  _15
REMARK   14  A    between atoms: _15  and  _16
REMARK   15  A    between atoms: _16  and  _17
REMARK   16  A    between atoms: _17  and  _18
REMARK   17  A    between atoms: _18  and  _20
REMARK   18  A    between atoms: _20  and  _21
REMARK   19  A    between atoms: _21  and  _22
REMARK   20  A    between atoms: _22  and  _23
REMARK   21  A    between atoms: _22  and  _48
REMARK   22  A    between atoms: _23  and  _24
REMARK   23  A    between atoms: _24  and  _25
REMARK   24  A    between atoms: _25  and  _28
REMARK   25  A    between atoms: _28  and  _29
REMARK   26  A    between atoms: _30  and  _47
REMARK   27  A    between atoms: _31  and  _46
REMARK   28  A    between atoms: _32  and  _41
REMARK   29  A    between atoms: _33  and  _36
REMARK   30  A    between atoms: _34  and  _35
REMARK   31  A    between atoms: _36  and  _37
REMARK   32  A    between atoms: _41  and  _42
REMARK   33  A    between atoms: _48  and  _49
REMARK   34  A    between atoms: _49  and  _51
REMARK   35  A    between atoms: _51  and  _52
REMARK   36  A    between atoms: _52  and  _53
REMARK   37  A    between atoms: _53  and  _54
REMARK   38  A    between atoms: _54  and  _55
REMARK   39  A    between atoms: _55  and  _56
REMARK   40  A    between atoms: _56  and  _57
REMARK   41  A    between atoms: _57  and  _58
REMARK   42  A    between atoms: _59  and  _60
REMARK   43  A    between atoms: _60  and  _61
REMARK   44  A    between atoms: _61  and  _62
REMARK   45  A    between atoms: _62  and  _63
REMARK   46  A    between atoms: _63  and  _64
REMARK   47  A    between atoms: _64  and  _65
REMARK   48  A    between atoms: _65  and  _66
REMARK   49  A    between atoms: _66  and  _67
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   UNL     1     104.329 151.559 141.071  0.00  0.00    +0.240 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   UNL     1     103.778 152.591 142.056  0.00  0.00    +0.279 C 
BRANCH   2   3
ATOM      3  O   UNL     1     104.729 152.785 143.137  0.00  0.00    -0.461 OA
BRANCH   3   4
ATOM      4  C   UNL     1     104.250 153.281 144.288  0.00  0.00    +0.307 C 
ATOM      5  O   UNL     1     103.259 152.802 144.787  0.00  0.00    -0.251 OA
BRANCH   4   6
ATOM      6  C   UNL     1     104.943 154.441 144.955  0.00  0.00    +0.120 C 
BRANCH   6   7
ATOM      7  C   UNL     1     105.780 153.929 146.129  0.00  0.00    +0.011 C 
BRANCH   7   8
ATOM      8  C   UNL     1     106.864 154.954 146.468  0.00  0.00    +0.001 C 
BRANCH   8   9
ATOM      9  C   UNL     1     108.230 154.264 146.492  0.00  0.00    +0.000 C 
BRANCH   9  10
ATOM     10  C   UNL     1     109.334 155.321 146.542  0.00  0.00    +0.000 C 
BRANCH  10  11
ATOM     11  C   UNL     1     110.656 154.700 146.085  0.00  0.00    +0.004 C 
BRANCH  11  12
ATOM     12  C   UNL     1     111.173 155.450 144.856  0.00  0.00    +0.027 C 
BRANCH  12  14
ATOM     13  C   UNL     1     113.110 155.172 143.394  0.00  0.00    -0.031 C 
ATOM     14  C   UNL     1     112.607 155.065 144.600  0.00  0.00    -0.031 C 
BRANCH  13  15
ATOM     15  C   UNL     1     112.312 155.836 142.303  0.00  0.00    +0.027 C 
BRANCH  15  16
ATOM     16  C   UNL     1     113.264 156.505 141.309  0.00  0.00    +0.004 C 
BRANCH  16  17
ATOM     17  C   UNL     1     113.461 155.593 140.098  0.00  0.00    +0.000 C 
BRANCH  17  18
ATOM     18  C   UNL     1     114.763 154.806 140.257  0.00  0.00    +0.000 C 
BRANCH  18  19
ATOM     19  C   UNL     1     114.587 153.403 139.672  0.00  0.00    -0.000 C 
BRANCH  19  20
ATOM     20  C   UNL     1     113.347 152.748 140.286  0.00  0.00    -0.000 C 
BRANCH  20  22
ATOM     21  C   UNL     1     114.536 150.776 139.318  0.00  0.00    +0.004 C 
ATOM     22  C   UNL     1     113.579 151.241 140.416  0.00  0.00    -0.003 C 
ENDBRANCH  20  22
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH  13  15
ENDBRANCH  12  14
ENDBRANCH  11  12
ENDBRANCH  10  11
ENDBRANCH   9  10
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   6   7
ENDBRANCH   4   6
ENDBRANCH   3   4
ENDBRANCH   2   3
ENDBRANCH   1   2
BRANCH   1  23
ATOM     23  O   UNL     1     104.469 152.168 139.760  0.00  0.00    -0.456 OA
BRANCH  23  24
ATOM     24  C   UNL     1     103.338 152.495 139.116  0.00  0.00    +0.308 C 
ATOM     25  O   UNL     1     102.501 151.650 138.900  0.00  0.00    -0.251 OA
BRANCH  24  26
ATOM     26  C   UNL     1     103.112 153.914 138.661  0.00  0.00    +0.120 C 
BRANCH  26  27
ATOM     27  C   UNL     1     104.345 154.758 138.994  0.00  0.00    +0.011 C 
BRANCH  27  28
ATOM     28  C   UNL     1     104.629 155.722 137.841  0.00  0.00    +0.001 C 
BRANCH  28  29
ATOM     29  C   UNL     1     103.801 155.314 136.621  0.00  0.00    +0.000 C 
BRANCH  29  30
ATOM     30  C   UNL     1     104.540 155.722 135.344  0.00  0.00    +0.000 C 
BRANCH  30  31
ATOM     31  C   UNL     1     103.805 155.157 134.127  0.00  0.00    +0.004 C 
BRANCH  31  32
ATOM     32  C   UNL     1     103.042 156.282 133.424  0.00  0.00    +0.027 C 
BRANCH  32  33
ATOM     33  C   UNL     1     101.574 156.171 133.745  0.00  0.00    -0.031 C 
ATOM     34  C   UNL     1     101.035 156.967 134.633  0.00  0.00    -0.031 C 
BRANCH  34  35
ATOM     35  C   UNL     1     101.839 158.104 135.211  0.00  0.00    +0.027 C 
BRANCH  35  36
ATOM     36  C   UNL     1     101.176 159.434 134.845  0.00  0.00    +0.004 C 
BRANCH  36  37
ATOM     37  C   UNL     1     101.493 160.475 135.921  0.00  0.00    +0.000 C 
BRANCH  37  38
ATOM     38  C   UNL     1     102.280 159.814 137.054  0.00  0.00    +0.000 C 
BRANCH  38  39
ATOM     39  C   UNL     1     102.098 160.621 138.341  0.00  0.00    -0.000 C 
BRANCH  39  40
ATOM     40  C   UNL     1     103.460 160.841 139.003  0.00  0.00    -0.000 C 
BRANCH  40  41
ATOM     41  C   UNL     1     104.009 162.209 138.596  0.00  0.00    -0.003 C 
ATOM     42  C   UNL     1     104.546 162.932 139.833  0.00  0.00    +0.004 C 
ENDBRANCH  40  41
ENDBRANCH  39  40
ENDBRANCH  38  39
ENDBRANCH  37  38
ENDBRANCH  36  37
ENDBRANCH  35  36
ENDBRANCH  34  35
ENDBRANCH  32  33
ENDBRANCH  31  32
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  24  26
ENDBRANCH  23  24
ENDBRANCH   1  23
BRANCH   1  43
ATOM     43  C   UNL     1     105.695 151.069 141.555  0.00  0.00    +0.216 C 
BRANCH  43  44
ATOM     44  O   UNL     1     105.626 149.670 141.839  0.00  0.00    -0.324 OA
BRANCH  44  45
ATOM     45  P   UNL     1     106.780 148.631 141.413  0.00  0.00    +0.213 P 
ATOM     46  O   UNL     1     108.175 149.417 141.244  0.00  0.00    -0.437 OA
ATOM     47  O   UNL     1     106.922 147.596 142.462  0.00  0.00    -0.517 OA
BRANCH  45  48
ATOM     48  O   UNL     1     106.384 147.932 140.019  0.00  0.00    -0.319 OA
BRANCH  48  49
ATOM     49  C   UNL     1     106.718 148.488 138.746  0.00  0.00    +0.188 C 
ATOM     50  C   UNL     1     105.452 148.611 137.894  0.00  0.00    +0.177 C 
ATOM     51  C   UNL     1     105.810 149.207 136.532  0.00  0.00    +0.177 C 
ATOM     52  C   UNL     1     106.814 148.296 135.824  0.00  0.00    +0.184 C 
ATOM     53  C   UNL     1     108.080 148.174 136.675  0.00  0.00    +0.184 C 
ATOM     54  C   UNL     1     107.722 147.577 138.038  0.00  0.00    +0.178 C 
BRANCH  54  55
ATOM     55  O   UNL     1     108.904 147.464 138.833  0.00  0.00    -0.386 OA
ATOM     56  H   UNL     1     109.373 146.648 138.599  0.00  0.00    +0.210 HD
ENDBRANCH  54  55
BRANCH  51  57
ATOM     57  O   UNL     1     104.628 149.321 135.736  0.00  0.00    -0.386 OA
ATOM     58  H   UNL     1     103.851 149.351 136.316  0.00  0.00    +0.210 HD
ENDBRANCH  51  57
BRANCH  50  59
ATOM     59  O   UNL     1     104.874 147.317 137.711  0.00  0.00    -0.386 OA
ATOM     60  H   UNL     1     104.207 147.358 137.009  0.00  0.00    +0.210 HD
ENDBRANCH  50  59
BRANCH  52  61
ATOM     61  O   UNL     1     107.148 148.853 134.550  0.00  0.00    -0.359 OA
BRANCH  61  62
ATOM     62  P   UNL     1     106.793 148.131 133.157  0.00  0.00    -0.014 P 
ATOM     63  O   UNL     1     107.145 149.118 131.935  0.00  0.00    -0.577 OA
ATOM     64  O   UNL     1     105.223 147.773 133.123  0.00  0.00    -0.577 OA
ATOM     65  O   UNL     1     107.584 146.887 133.030  0.00  0.00    -0.638 OA
ENDBRANCH  61  62
ENDBRANCH  52  61
BRANCH  53  66
ATOM     66  O   UNL     1     109.018 147.323 136.014  0.00  0.00    -0.359 OA
BRANCH  66  67
ATOM     67  P   UNL     1     110.549 147.746 135.745  0.00  0.00    -0.014 P 
ATOM     68  O   UNL     1     110.767 147.997 134.170  0.00  0.00    -0.577 OA
ATOM     69  O   UNL     1     111.527 146.567 136.241  0.00  0.00    -0.577 OA
ATOM     70  O   UNL     1     110.855 148.988 136.490  0.00  0.00    -0.638 OA
ENDBRANCH  66  67
ENDBRANCH  53  66
ENDBRANCH  48  49
ENDBRANCH  45  48
ENDBRANCH  44  45
ENDBRANCH  43  44
ENDBRANCH   1  43
TORSDOF 47
ENDMDL
MODEL 9
REMARK VINA RESULT:    -6.432      3.960      8.121
REMARK INTER + INTRA:         -29.013
REMARK INTER:                 -23.539
REMARK INTRA:                  -5.473
REMARK UNBOUND:                -5.473
REMARK  Name = 
REMARK  49 active torsions:
REMARK  status: ('A' for Active; 'I' for Inactive)
REMARK    1  A    between atoms: _1  and  _2
REMARK    2  A    between atoms: _2  and  _3
REMARK    3  A    between atoms: _3  and  _4
REMARK    4  A    between atoms: _4  and  _5
REMARK    5  A    between atoms: _5  and  _6
REMARK    6  A    between atoms: _6  and  _7
REMARK    7  A    between atoms: _7  and  _8
REMARK    8  A    between atoms: _8  and  _9
REMARK    9  A    between atoms: _10  and  _11
REMARK   10  A    between atoms: _11  and  _12
REMARK   11  A    between atoms: _12  and  _13
REMARK   12  A    between atoms: _13  and  _14
REMARK   13  A    between atoms: _14  and  _15
REMARK   14  A    between atoms: _15  and  _16
REMARK   15  A    between atoms: _16  and  _17
REMARK   16  A    between atoms: _17  and  _18
REMARK   17  A    between atoms: _18  and  _20
REMARK   18  A    between atoms: _20  and  _21
REMARK   19  A    between atoms: _21  and  _22
REMARK   20  A    between atoms: _22  and  _23
REMARK   21  A    between atoms: _22  and  _48
REMARK   22  A    between atoms: _23  and  _24
REMARK   23  A    between atoms: _24  and  _25
REMARK   24  A    between atoms: _25  and  _28
REMARK   25  A    between atoms: _28  and  _29
REMARK   26  A    between atoms: _30  and  _47
REMARK   27  A    between atoms: _31  and  _46
REMARK   28  A    between atoms: _32  and  _41
REMARK   29  A    between atoms: _33  and  _36
REMARK   30  A    between atoms: _34  and  _35
REMARK   31  A    between atoms: _36  and  _37
REMARK   32  A    between atoms: _41  and  _42
REMARK   33  A    between atoms: _48  and  _49
REMARK   34  A    between atoms: _49  and  _51
REMARK   35  A    between atoms: _51  and  _52
REMARK   36  A    between atoms: _52  and  _53
REMARK   37  A    between atoms: _53  and  _54
REMARK   38  A    between atoms: _54  and  _55
REMARK   39  A    between atoms: _55  and  _56
REMARK   40  A    between atoms: _56  and  _57
REMARK   41  A    between atoms: _57  and  _58
REMARK   42  A    between atoms: _59  and  _60
REMARK   43  A    between atoms: _60  and  _61
REMARK   44  A    between atoms: _61  and  _62
REMARK   45  A    between atoms: _62  and  _63
REMARK   46  A    between atoms: _63  and  _64
REMARK   47  A    between atoms: _64  and  _65
REMARK   48  A    between atoms: _65  and  _66
REMARK   49  A    between atoms: _66  and  _67
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   UNL     1     102.760 152.669 137.820  0.00  0.00    +0.240 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   UNL     1     102.917 153.083 139.285  0.00  0.00    +0.279 C 
BRANCH   2   3
ATOM      3  O   UNL     1     104.321 153.313 139.575  0.00  0.00    -0.461 OA
BRANCH   3   4
ATOM      4  C   UNL     1     104.761 152.943 140.788  0.00  0.00    +0.307 C 
ATOM      5  O   UNL     1     105.645 152.125 140.886  0.00  0.00    -0.251 OA
BRANCH   4   6
ATOM      6  C   UNL     1     104.147 153.540 142.027  0.00  0.00    +0.120 C 
BRANCH   6   7
ATOM      7  C   UNL     1     104.137 152.498 143.146  0.00  0.00    +0.011 C 
BRANCH   7   8
ATOM      8  C   UNL     1     104.119 153.205 144.503  0.00  0.00    +0.001 C 
BRANCH   8   9
ATOM      9  C   UNL     1     104.628 154.639 144.338  0.00  0.00    +0.000 C 
BRANCH   9  10
ATOM     10  C   UNL     1     105.133 155.158 145.685  0.00  0.00    +0.000 C 
BRANCH  10  11
ATOM     11  C   UNL     1     106.291 154.282 146.168  0.00  0.00    +0.004 C 
BRANCH  11  12
ATOM     12  C   UNL     1     107.392 155.170 146.752  0.00  0.00    +0.027 C 
BRANCH  12  14
ATOM     13  C   UNL     1     109.583 154.939 145.697  0.00  0.00    -0.031 C 
ATOM     14  C   UNL     1     108.726 154.491 146.582  0.00  0.00    -0.031 C 
BRANCH  13  15
ATOM     15  C   UNL     1     109.307 156.230 144.971  0.00  0.00    +0.027 C 
BRANCH  15  16
ATOM     16  C   UNL     1     110.268 156.364 143.786  0.00  0.00    +0.004 C 
BRANCH  16  17
ATOM     17  C   UNL     1     111.587 155.666 144.118  0.00  0.00    +0.000 C 
BRANCH  17  18
ATOM     18  C   UNL     1     112.201 155.099 142.836  0.00  0.00    +0.000 C 
BRANCH  18  19
ATOM     19  C   UNL     1     113.175 156.120 142.244  0.00  0.00    -0.000 C 
BRANCH  19  20
ATOM     20  C   UNL     1     113.237 155.942 140.725  0.00  0.00    -0.000 C 
BRANCH  20  22
ATOM     21  C   UNL     1     113.942 154.058 139.243  0.00  0.00    +0.004 C 
ATOM     22  C   UNL     1     114.384 154.993 140.370  0.00  0.00    -0.003 C 
ENDBRANCH  20  22
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH  13  15
ENDBRANCH  12  14
ENDBRANCH  11  12
ENDBRANCH  10  11
ENDBRANCH   9  10
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   6   7
ENDBRANCH   4   6
ENDBRANCH   3   4
ENDBRANCH   2   3
ENDBRANCH   1   2
BRANCH   1  23
ATOM     23  O   UNL     1     102.035 151.414 137.747  0.00  0.00    -0.456 OA
BRANCH  23  24
ATOM     24  C   UNL     1     102.747 150.288 137.912  0.00  0.00    +0.308 C 
ATOM     25  O   UNL     1     102.359 149.435 138.675  0.00  0.00    -0.251 OA
BRANCH  24  26
ATOM     26  C   UNL     1     104.030 150.089 137.147  0.00  0.00    +0.120 C 
BRANCH  26  27
ATOM     27  C   UNL     1     105.054 149.386 138.042  0.00  0.00    +0.011 C 
BRANCH  27  28
ATOM     28  C   UNL     1     106.098 148.688 137.170  0.00  0.00    +0.001 C 
BRANCH  28  29
ATOM     29  C   UNL     1     105.851 149.037 135.700  0.00  0.00    +0.000 C 
BRANCH  29  30
ATOM     30  C   UNL     1     107.175 148.982 134.933  0.00  0.00    +0.000 C 
BRANCH  30  31
ATOM     31  C   UNL     1     106.959 148.276 133.594  0.00  0.00    +0.004 C 
BRANCH  31  32
ATOM     32  C   UNL     1     108.305 147.801 133.044  0.00  0.00    +0.027 C 
BRANCH  32  33
ATOM     33  C   UNL     1     109.268 148.960 133.002  0.00  0.00    -0.031 C 
ATOM     34  C   UNL     1     110.491 148.812 133.443  0.00  0.00    -0.031 C 
BRANCH  34  35
ATOM     35  C   UNL     1     110.990 147.446 133.836  0.00  0.00    +0.027 C 
BRANCH  35  36
ATOM     36  C   UNL     1     111.421 147.463 135.304  0.00  0.00    +0.004 C 
BRANCH  36  37
ATOM     37  C   UNL     1     110.483 148.374 136.100  0.00  0.00    +0.000 C 
BRANCH  37  38
ATOM     38  C   UNL     1     110.762 148.213 137.595  0.00  0.00    +0.000 C 
BRANCH  38  39
ATOM     39  C   UNL     1     112.273 148.138 137.827  0.00  0.00    -0.000 C 
BRANCH  39  40
ATOM     40  C   UNL     1     112.673 149.144 138.909  0.00  0.00    -0.000 C 
BRANCH  40  41
ATOM     41  C   UNL     1     111.417 149.804 139.481  0.00  0.00    -0.003 C 
ATOM     42  C   UNL     1     111.551 151.325 139.383  0.00  0.00    +0.004 C 
ENDBRANCH  40  41
ENDBRANCH  39  40
ENDBRANCH  38  39
ENDBRANCH  37  38
ENDBRANCH  36  37
ENDBRANCH  35  36
ENDBRANCH  34  35
ENDBRANCH  32  33
ENDBRANCH  31  32
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  24  26
ENDBRANCH  23  24
ENDBRANCH   1  23
BRANCH   1  43
ATOM     43  C   UNL     1     101.986 153.751 137.064  0.00  0.00    +0.216 C 
BRANCH  43  44
ATOM     44  O   UNL     1     102.840 154.872 136.830  0.00  0.00    -0.324 OA
BRANCH  44  45
ATOM     45  P   UNL     1     103.538 155.160 135.408  0.00  0.00    +0.213 P 
ATOM     46  O   UNL     1     102.606 156.146 134.542  0.00  0.00    -0.437 OA
ATOM     47  O   UNL     1     104.858 155.797 135.627  0.00  0.00    -0.517 OA
BRANCH  45  48
ATOM     48  O   UNL     1     103.736 153.774 134.616  0.00  0.00    -0.319 OA
BRANCH  48  49
ATOM     49  C   UNL     1     102.852 153.333 133.584  0.00  0.00    +0.188 C 
ATOM     50  C   UNL     1     102.458 151.876 133.837  0.00  0.00    +0.177 C 
ATOM     51  C   UNL     1     101.510 151.405 132.732  0.00  0.00    +0.177 C 
ATOM     52  C   UNL     1     102.211 151.515 131.378  0.00  0.00    +0.184 C 
ATOM     53  C   UNL     1     102.605 152.971 131.124  0.00  0.00    +0.184 C 
ATOM     54  C   UNL     1     103.553 153.442 132.229  0.00  0.00    +0.178 C 
BRANCH  54  55
ATOM     55  O   UNL     1     103.921 154.803 131.992  0.00  0.00    -0.386 OA
ATOM     56  H   UNL     1     103.727 155.332 132.782  0.00  0.00    +0.210 HD
ENDBRANCH  54  55
BRANCH  51  57
ATOM     57  O   UNL     1     101.142 150.044 132.969  0.00  0.00    -0.386 OA
ATOM     58  H   UNL     1     101.909 149.557 133.307  0.00  0.00    +0.210 HD
ENDBRANCH  51  57
BRANCH  50  59
ATOM     59  O   UNL     1     103.629 151.059 133.841  0.00  0.00    -0.386 OA
ATOM     60  H   UNL     1     103.386 150.146 134.057  0.00  0.00    +0.210 HD
ENDBRANCH  50  59
BRANCH  52  61
ATOM     61  O   UNL     1     101.327 151.074 130.345  0.00  0.00    -0.359 OA
BRANCH  61  62
ATOM     62  P   UNL     1     101.493 149.662 129.591  0.00  0.00    -0.014 P 
ATOM     63  O   UNL     1     103.058 149.345 129.385  0.00  0.00    -0.577 OA
ATOM     64  O   UNL     1     100.767 149.733 128.155  0.00  0.00    -0.577 OA
ATOM     65  O   UNL     1     100.875 148.592 130.403  0.00  0.00    -0.638 OA
ENDBRANCH  61  62
ENDBRANCH  52  61
BRANCH  53  66
ATOM     66  O   UNL     1     103.261 153.074 129.858  0.00  0.00    -0.359 OA
BRANCH  66  67
ATOM     67  P   UNL     1     102.818 154.128 128.724  0.00  0.00    -0.014 P 
ATOM     68  O   UNL     1     101.285 154.558 128.963  0.00  0.00    -0.577 OA
ATOM     69  O   UNL     1     102.964 153.447 127.272  0.00  0.00    -0.577 OA
ATOM     70  O   UNL     1     103.684 155.325 128.797  0.00  0.00    -0.638 OA
ENDBRANCH  66  67
ENDBRANCH  53  66
ENDBRANCH  48  49
ENDBRANCH  45  48
ENDBRANCH  44  45
ENDBRANCH  43  44
ENDBRANCH   1  43
TORSDOF 47
ENDMDL

• K. Suhre & Y.H. Sanejouand, ElNemo: a normal mode web-server for protein movement analysis and the generation of templates for molecular replacement. Nucleic Acids Research, 32, W610-W614, 2004.
• K. Suhre & Y.H. Sanejouand, On the potential of normal mode analysis for solving difficult molecular replacement problems. Acta Cryst. D vol.60, p796-799, 2004 © International Union of Crystallography.