***    ***
Job options:
ID = 22033117511349074
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
Input data for this run:
MODEL 1
REMARK VINA RESULT: 2.4 0.000 0.000
REMARK Name =
REMARK 15 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: _9 and _10
REMARK 10 A between atoms: _10 and _11
REMARK 11 A between atoms: _11 and _12
REMARK 12 A between atoms: _12 and _13
REMARK 13 A between atoms: _13 and _14
REMARK 14 A between atoms: _14 and _15
REMARK 15 A between atoms: _15 and _16
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 116.360 127.061 122.750 0.00 0.00 -0.000 C
ENDROOT
BRANCH 1 2
ATOM 2 C UNL 1 117.780 126.553 123.002 0.00 0.00 -0.000 C
BRANCH 2 3
ATOM 3 C UNL 1 118.708 127.062 121.898 0.00 0.00 -0.000 C
BRANCH 3 4
ATOM 4 C UNL 1 117.987 126.991 120.551 0.00 0.00 -0.000 C
BRANCH 4 5
ATOM 5 C UNL 1 119.018 126.935 119.422 0.00 0.00 -0.000 C
BRANCH 5 6
ATOM 6 C UNL 1 118.331 126.508 118.124 0.00 0.00 -0.000 C
BRANCH 6 7
ATOM 7 C UNL 1 116.819 126.692 118.261 0.00 0.00 -0.000 C
BRANCH 7 9
ATOM 8 C UNL 1 114.625 126.432 117.092 0.00 0.00 +0.004 C
ATOM 9 C UNL 1 116.120 126.110 117.031 0.00 0.00 -0.003 C
ENDBRANCH 7 9
ENDBRANCH 6 7
ENDBRANCH 5 6
ENDBRANCH 4 5
ENDBRANCH 3 4
ENDBRANCH 2 3
ENDBRANCH 1 2
BRANCH 1 10
ATOM 10 C UNL 1 115.395 125.874 122.698 0.00 0.00 +0.000 C
BRANCH 10 11
ATOM 11 C UNL 1 116.146 124.589 123.046 0.00 0.00 +0.000 C
BRANCH 11 12
ATOM 12 C UNL 1 115.326 123.380 122.592 0.00 0.00 +0.000 C
BRANCH 12 13
ATOM 13 C UNL 1 116.263 122.201 122.318 0.00 0.00 +0.000 C
BRANCH 13 14
ATOM 14 C UNL 1 116.268 121.261 123.524 0.00 0.00 +0.006 C
BRANCH 14 15
ATOM 15 C UNL 1 115.045 120.344 123.462 0.00 0.00 +0.052 C
BRANCH 15 16
ATOM 16 C UNL 1 114.685 120.084 122.021 0.00 0.00 +0.042 C
ATOM 17 O UNL 1 113.474 120.434 121.558 0.00 0.00 -0.550 OA
ATOM 18 O UNL 1 115.487 119.562 121.283 0.00 0.00 -0.550 OA
ENDBRANCH 15 16
ENDBRANCH 14 15
ENDBRANCH 13 14
ENDBRANCH 12 13
ENDBRANCH 11 12
ENDBRANCH 10 11
ENDBRANCH 1 10
TORSDOF 14
ENDMDL
MODEL 2
REMARK VINA RESULT: 2.6 0.849 1.626
REMARK Name =
REMARK 15 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: _9 and _10
REMARK 10 A between atoms: _10 and _11
REMARK 11 A between atoms: _11 and _12
REMARK 12 A between atoms: _12 and _13
REMARK 13 A between atoms: _13 and _14
REMARK 14 A between atoms: _14 and _15
REMARK 15 A between atoms: _15 and _16
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 117.736 126.581 122.068 0.00 0.00 -0.000 C
ENDROOT
BRANCH 1 2
ATOM 2 C UNL 1 118.430 127.028 120.780 0.00 0.00 -0.000 C
BRANCH 2 3
ATOM 3 C UNL 1 117.412 127.062 119.637 0.00 0.00 -0.000 C
BRANCH 3 4
ATOM 4 C UNL 1 117.616 125.842 118.736 0.00 0.00 -0.000 C
BRANCH 4 5
ATOM 5 C UNL 1 118.281 126.278 117.430 0.00 0.00 -0.000 C
BRANCH 5 6
ATOM 6 C UNL 1 117.231 126.896 116.503 0.00 0.00 -0.000 C
BRANCH 6 7
ATOM 7 C UNL 1 115.933 126.091 116.594 0.00 0.00 -0.000 C
BRANCH 7 9
ATOM 8 C UNL 1 114.013 126.714 118.066 0.00 0.00 +0.004 C
ATOM 9 C UNL 1 114.752 127.047 116.768 0.00 0.00 -0.003 C
ENDBRANCH 7 9
ENDBRANCH 6 7
ENDBRANCH 5 6
ENDBRANCH 4 5
ENDBRANCH 3 4
ENDBRANCH 2 3
ENDBRANCH 1 2
BRANCH 1 10
ATOM 10 C UNL 1 116.371 125.977 121.730 0.00 0.00 +0.000 C
BRANCH 10 11
ATOM 11 C UNL 1 115.544 125.839 123.009 0.00 0.00 +0.000 C
BRANCH 11 12
ATOM 12 C UNL 1 115.709 124.427 123.573 0.00 0.00 +0.000 C
BRANCH 12 13
ATOM 13 C UNL 1 115.763 123.420 122.422 0.00 0.00 +0.000 C
BRANCH 13 14
ATOM 14 C UNL 1 116.577 122.198 122.850 0.00 0.00 +0.006 C
BRANCH 14 15
ATOM 15 C UNL 1 115.629 121.053 123.209 0.00 0.00 +0.052 C
BRANCH 15 16
ATOM 16 C UNL 1 115.004 120.504 121.951 0.00 0.00 +0.042 C
ATOM 17 O UNL 1 113.815 120.969 121.535 0.00 0.00 -0.550 OA
ATOM 18 O UNL 1 115.574 119.648 121.318 0.00 0.00 -0.550 OA
ENDBRANCH 15 16
ENDBRANCH 14 15
ENDBRANCH 13 14
ENDBRANCH 12 13
ENDBRANCH 11 12
ENDBRANCH 10 11
ENDBRANCH 1 10
TORSDOF 14
ENDMDL
MODEL 3
REMARK VINA RESULT: 2.9 2.525 6.567
REMARK Name =
REMARK 15 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: _9 and _10
REMARK 10 A between atoms: _10 and _11
REMARK 11 A between atoms: _11 and _12
REMARK 12 A between atoms: _12 and _13
REMARK 13 A between atoms: _13 and _14
REMARK 14 A between atoms: _14 and _15
REMARK 15 A between atoms: _15 and _16
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 118.094 126.820 123.773 0.00 0.00 -0.000 C
ENDROOT
BRANCH 1 2
ATOM 2 C UNL 1 117.200 125.579 123.773 0.00 0.00 -0.000 C
BRANCH 2 3
ATOM 3 C UNL 1 116.252 125.632 122.573 0.00 0.00 -0.000 C
BRANCH 3 4
ATOM 4 C UNL 1 115.496 124.307 122.461 0.00 0.00 -0.000 C
BRANCH 4 5
ATOM 5 C UNL 1 116.317 123.194 123.115 0.00 0.00 -0.000 C
BRANCH 5 6
ATOM 6 C UNL 1 115.786 121.833 122.660 0.00 0.00 -0.000 C
BRANCH 6 7
ATOM 7 C UNL 1 116.282 120.746 123.615 0.00 0.00 -0.000 C
BRANCH 7 9
ATOM 8 C UNL 1 114.986 120.737 125.752 0.00 0.00 +0.004 C
ATOM 9 C UNL 1 115.091 120.131 124.351 0.00 0.00 -0.003 C
ENDBRANCH 7 9
ENDBRANCH 6 7
ENDBRANCH 5 6
ENDBRANCH 4 5
ENDBRANCH 3 4
ENDBRANCH 2 3
ENDBRANCH 1 2
BRANCH 1 10
ATOM 10 C UNL 1 118.799 126.941 122.420 0.00 0.00 +0.000 C
BRANCH 10 11
ATOM 11 C UNL 1 117.756 126.980 121.302 0.00 0.00 +0.000 C
BRANCH 11 12
ATOM 12 C UNL 1 118.462 127.060 119.948 0.00 0.00 +0.000 C
BRANCH 12 13
ATOM 13 C UNL 1 117.428 126.956 118.825 0.00 0.00 +0.000 C
BRANCH 13 14
ATOM 14 C UNL 1 118.078 126.337 117.587 0.00 0.00 +0.006 C
BRANCH 14 15
ATOM 15 C UNL 1 117.020 126.139 116.500 0.00 0.00 +0.052 C
BRANCH 15 16
ATOM 16 C UNL 1 115.699 125.800 117.141 0.00 0.00 +0.042 C
ATOM 17 O UNL 1 114.581 126.432 116.748 0.00 0.00 -0.550 OA
ATOM 18 O UNL 1 115.646 124.958 118.006 0.00 0.00 -0.550 OA
ENDBRANCH 15 16
ENDBRANCH 14 15
ENDBRANCH 13 14
ENDBRANCH 12 13
ENDBRANCH 11 12
ENDBRANCH 10 11
ENDBRANCH 1 10
TORSDOF 14
ENDMDL
MODEL 4
REMARK VINA RESULT: 3.4 3.056 6.728
REMARK Name =
REMARK 15 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: _9 and _10
REMARK 10 A between atoms: _10 and _11
REMARK 11 A between atoms: _11 and _12
REMARK 12 A between atoms: _12 and _13
REMARK 13 A between atoms: _13 and _14
REMARK 14 A between atoms: _14 and _15
REMARK 15 A between atoms: _15 and _16
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 116.955 127.040 122.455 0.00 0.00 -0.000 C
ENDROOT
BRANCH 1 2
ATOM 2 C UNL 1 115.454 126.862 122.688 0.00 0.00 -0.000 C
BRANCH 2 3
ATOM 3 C UNL 1 115.183 125.455 123.224 0.00 0.00 -0.000 C
BRANCH 3 4
ATOM 4 C UNL 1 115.984 124.436 122.412 0.00 0.00 -0.000 C
BRANCH 4 5
ATOM 5 C UNL 1 116.317 123.230 123.292 0.00 0.00 -0.000 C
BRANCH 5 6
ATOM 6 C UNL 1 116.493 121.990 122.414 0.00 0.00 -0.000 C
BRANCH 6 7
ATOM 7 C UNL 1 115.435 120.949 122.781 0.00 0.00 -0.000 C
BRANCH 7 9
ATOM 8 C UNL 1 114.991 120.423 125.183 0.00 0.00 +0.004 C
ATOM 9 C UNL 1 115.909 120.144 123.992 0.00 0.00 -0.003 C
ENDBRANCH 7 9
ENDBRANCH 6 7
ENDBRANCH 5 6
ENDBRANCH 4 5
ENDBRANCH 3 4
ENDBRANCH 2 3
ENDBRANCH 1 2
BRANCH 1 10
ATOM 10 C UNL 1 117.276 126.790 120.980 0.00 0.00 +0.000 C
BRANCH 10 11
ATOM 11 C UNL 1 116.032 127.062 120.133 0.00 0.00 +0.000 C
BRANCH 11 12
ATOM 12 C UNL 1 115.935 126.020 119.019 0.00 0.00 +0.000 C
BRANCH 12 13
ATOM 13 C UNL 1 115.336 126.664 117.766 0.00 0.00 +0.000 C
BRANCH 13 14
ATOM 14 C UNL 1 116.076 126.157 116.528 0.00 0.00 +0.006 C
BRANCH 14 15
ATOM 15 C UNL 1 117.244 125.269 116.959 0.00 0.00 +0.052 C
BRANCH 15 16
ATOM 16 C UNL 1 118.412 126.133 117.360 0.00 0.00 +0.042 C
ATOM 17 O UNL 1 119.085 125.869 118.491 0.00 0.00 -0.550 OA
ATOM 18 O UNL 1 118.743 127.062 116.662 0.00 0.00 -0.550 OA
ENDBRANCH 15 16
ENDBRANCH 14 15
ENDBRANCH 13 14
ENDBRANCH 12 13
ENDBRANCH 11 12
ENDBRANCH 10 11
ENDBRANCH 1 10
TORSDOF 14
ENDMDL
MODEL 5
REMARK VINA RESULT: 3.7 2.552 6.653
REMARK Name =
REMARK 15 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: _9 and _10
REMARK 10 A between atoms: _10 and _11
REMARK 11 A between atoms: _11 and _12
REMARK 12 A between atoms: _12 and _13
REMARK 13 A between atoms: _13 and _14
REMARK 14 A between atoms: _14 and _15
REMARK 15 A between atoms: _15 and _16
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 116.774 126.454 122.398 0.00 0.00 -0.000 C
ENDROOT
BRANCH 1 2
ATOM 2 C UNL 1 115.356 126.156 122.887 0.00 0.00 -0.000 C
BRANCH 2 3
ATOM 3 C UNL 1 115.117 124.645 122.872 0.00 0.00 -0.000 C
BRANCH 3 4
ATOM 4 C UNL 1 116.440 123.922 122.611 0.00 0.00 -0.000 C
BRANCH 4 5
ATOM 5 C UNL 1 116.168 122.439 122.353 0.00 0.00 -0.000 C
BRANCH 5 6
ATOM 6 C UNL 1 115.793 121.752 123.668 0.00 0.00 -0.000 C
BRANCH 6 7
ATOM 7 C UNL 1 115.578 120.258 123.421 0.00 0.00 -0.000 C
BRANCH 7 9
ATOM 8 C UNL 1 115.066 119.220 121.206 0.00 0.00 +0.004 C
ATOM 9 C UNL 1 114.503 120.068 122.349 0.00 0.00 -0.003 C
ENDBRANCH 7 9
ENDBRANCH 6 7
ENDBRANCH 5 6
ENDBRANCH 4 5
ENDBRANCH 3 4
ENDBRANCH 2 3
ENDBRANCH 1 2
BRANCH 1 10
ATOM 10 C UNL 1 116.929 125.969 120.955 0.00 0.00 +0.000 C
BRANCH 10 11
ATOM 11 C UNL 1 118.162 126.621 120.327 0.00 0.00 +0.000 C
BRANCH 11 12
ATOM 12 C UNL 1 117.836 127.057 118.898 0.00 0.00 +0.000 C
BRANCH 12 13
ATOM 13 C UNL 1 118.832 126.417 117.929 0.00 0.00 +0.000 C
BRANCH 13 14
ATOM 14 C UNL 1 118.288 126.508 116.503 0.00 0.00 +0.006 C
BRANCH 14 15
ATOM 15 C UNL 1 116.861 127.058 116.536 0.00 0.00 +0.052 C
BRANCH 15 16
ATOM 16 C UNL 1 115.888 125.921 116.720 0.00 0.00 +0.042 C
ATOM 17 O UNL 1 116.342 124.683 116.974 0.00 0.00 -0.550 OA
ATOM 18 O UNL 1 114.700 126.124 116.641 0.00 0.00 -0.550 OA
ENDBRANCH 15 16
ENDBRANCH 14 15
ENDBRANCH 13 14
ENDBRANCH 12 13
ENDBRANCH 11 12
ENDBRANCH 10 11
ENDBRANCH 1 10
TORSDOF 14
ENDMDL
MODEL 6
REMARK VINA RESULT: 3.9 1.596 1.812
REMARK Name =
REMARK 15 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: _9 and _10
REMARK 10 A between atoms: _10 and _11
REMARK 11 A between atoms: _11 and _12
REMARK 12 A between atoms: _12 and _13
REMARK 13 A between atoms: _13 and _14
REMARK 14 A between atoms: _14 and _15
REMARK 15 A between atoms: _15 and _16
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 116.312 127.062 122.845 0.00 0.00 -0.000 C
ENDROOT
BRANCH 1 2
ATOM 2 C UNL 1 117.774 126.617 122.905 0.00 0.00 -0.000 C
BRANCH 2 3
ATOM 3 C UNL 1 118.458 126.927 121.572 0.00 0.00 -0.000 C
BRANCH 3 4
ATOM 4 C UNL 1 117.402 127.049 120.472 0.00 0.00 -0.000 C
BRANCH 4 5
ATOM 5 C UNL 1 117.959 126.484 119.165 0.00 0.00 -0.000 C
BRANCH 5 6
ATOM 6 C UNL 1 116.805 125.998 118.285 0.00 0.00 -0.000 C
BRANCH 6 7
ATOM 7 C UNL 1 116.480 127.061 117.235 0.00 0.00 -0.000 C
BRANCH 7 9
ATOM 8 C UNL 1 114.011 126.874 117.567 0.00 0.00 +0.004 C
ATOM 9 C UNL 1 115.152 126.721 116.558 0.00 0.00 -0.003 C
ENDBRANCH 7 9
ENDBRANCH 6 7
ENDBRANCH 5 6
ENDBRANCH 4 5
ENDBRANCH 3 4
ENDBRANCH 2 3
ENDBRANCH 1 2
BRANCH 1 10
ATOM 10 C UNL 1 115.403 125.831 122.828 0.00 0.00 +0.000 C
BRANCH 10 11
ATOM 11 C UNL 1 116.237 124.577 123.094 0.00 0.00 +0.000 C
BRANCH 11 12
ATOM 12 C UNL 1 115.879 123.499 122.070 0.00 0.00 +0.000 C
BRANCH 12 13
ATOM 13 C UNL 1 116.948 122.404 122.085 0.00 0.00 +0.000 C
BRANCH 13 14
ATOM 14 C UNL 1 116.534 121.300 123.059 0.00 0.00 +0.006 C
BRANCH 14 15
ATOM 15 C UNL 1 115.802 121.919 124.251 0.00 0.00 +0.052 C
BRANCH 15 16
ATOM 16 C UNL 1 115.202 120.824 125.096 0.00 0.00 +0.042 C
ATOM 17 O UNL 1 114.217 120.058 124.601 0.00 0.00 -0.550 OA
ATOM 18 O UNL 1 115.608 120.636 126.218 0.00 0.00 -0.550 OA
ENDBRANCH 15 16
ENDBRANCH 14 15
ENDBRANCH 13 14
ENDBRANCH 12 13
ENDBRANCH 11 12
ENDBRANCH 10 11
ENDBRANCH 1 10
TORSDOF 14
ENDMDL
MODEL 7
REMARK VINA RESULT: 4.6 3.580 7.887
REMARK Name =
REMARK 15 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: _9 and _10
REMARK 10 A between atoms: _10 and _11
REMARK 11 A between atoms: _11 and _12
REMARK 12 A between atoms: _12 and _13
REMARK 13 A between atoms: _13 and _14
REMARK 14 A between atoms: _14 and _15
REMARK 15 A between atoms: _15 and _16
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 116.082 123.406 123.393 0.00 0.00 -0.000 C
ENDROOT
BRANCH 1 2
ATOM 2 C UNL 1 115.859 122.083 122.659 0.00 0.00 -0.000 C
BRANCH 2 3
ATOM 3 C UNL 1 116.185 120.918 123.596 0.00 0.00 -0.000 C
BRANCH 3 4
ATOM 4 C UNL 1 114.960 120.594 124.453 0.00 0.00 -0.000 C
BRANCH 4 5
ATOM 5 C UNL 1 115.360 120.583 125.930 0.00 0.00 -0.000 C
BRANCH 5 6
ATOM 6 C UNL 1 115.182 121.985 126.518 0.00 0.00 -0.000 C
BRANCH 6 7
ATOM 7 C UNL 1 115.731 122.013 127.945 0.00 0.00 -0.000 C
BRANCH 7 9
ATOM 8 C UNL 1 115.599 123.440 129.992 0.00 0.00 +0.004 C
ATOM 9 C UNL 1 114.800 122.839 128.833 0.00 0.00 -0.003 C
ENDBRANCH 7 9
ENDBRANCH 6 7
ENDBRANCH 5 6
ENDBRANCH 4 5
ENDBRANCH 3 4
ENDBRANCH 2 3
ENDBRANCH 1 2
BRANCH 1 10
ATOM 10 C UNL 1 116.561 124.467 122.399 0.00 0.00 +0.000 C
BRANCH 10 11
ATOM 11 C UNL 1 116.253 125.860 122.951 0.00 0.00 +0.000 C
BRANCH 11 12
ATOM 12 C UNL 1 116.598 126.914 121.899 0.00 0.00 +0.000 C
BRANCH 12 13
ATOM 13 C UNL 1 118.114 126.957 121.696 0.00 0.00 +0.000 C
BRANCH 13 14
ATOM 14 C UNL 1 118.428 127.036 120.202 0.00 0.00 +0.006 C
BRANCH 14 15
ATOM 15 C UNL 1 117.122 127.062 119.407 0.00 0.00 +0.052 C
BRANCH 15 16
ATOM 16 C UNL 1 117.177 126.025 118.314 0.00 0.00 +0.042 C
ATOM 17 O UNL 1 118.052 126.160 117.305 0.00 0.00 -0.550 OA
ATOM 18 O UNL 1 116.435 125.073 118.348 0.00 0.00 -0.550 OA
ENDBRANCH 15 16
ENDBRANCH 14 15
ENDBRANCH 13 14
ENDBRANCH 12 13
ENDBRANCH 11 12
ENDBRANCH 10 11
ENDBRANCH 1 10
TORSDOF 14
ENDMDL
MODEL 8
REMARK VINA RESULT: 4.7 3.529 4.262
REMARK Name =
REMARK 15 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: _9 and _10
REMARK 10 A between atoms: _10 and _11
REMARK 11 A between atoms: _11 and _12
REMARK 12 A between atoms: _12 and _13
REMARK 13 A between atoms: _13 and _14
REMARK 14 A between atoms: _14 and _15
REMARK 15 A between atoms: _15 and _16
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 115.731 123.451 122.314 0.00 0.00 -0.000 C
ENDROOT
BRANCH 1 2
ATOM 2 C UNL 1 116.018 124.694 123.158 0.00 0.00 -0.000 C
BRANCH 2 3
ATOM 3 C UNL 1 117.276 125.389 122.634 0.00 0.00 -0.000 C
BRANCH 3 4
ATOM 4 C UNL 1 116.916 126.788 122.133 0.00 0.00 -0.000 C
BRANCH 4 5
ATOM 5 C UNL 1 117.637 127.059 120.812 0.00 0.00 -0.000 C
BRANCH 5 6
ATOM 6 C UNL 1 116.624 127.048 119.665 0.00 0.00 -0.000 C
BRANCH 6 7
ATOM 7 C UNL 1 116.990 125.946 118.671 0.00 0.00 -0.000 C
BRANCH 7 9
ATOM 8 C UNL 1 115.076 126.872 117.359 0.00 0.00 +0.004 C
ATOM 9 C UNL 1 116.507 126.339 117.274 0.00 0.00 -0.003 C
ENDBRANCH 7 9
ENDBRANCH 6 7
ENDBRANCH 5 6
ENDBRANCH 4 5
ENDBRANCH 3 4
ENDBRANCH 2 3
ENDBRANCH 1 2
BRANCH 1 10
ATOM 10 C UNL 1 116.511 122.260 122.876 0.00 0.00 +0.000 C
BRANCH 10 11
ATOM 11 C UNL 1 115.561 121.079 123.081 0.00 0.00 +0.000 C
BRANCH 11 12
ATOM 12 C UNL 1 115.827 120.442 124.446 0.00 0.00 +0.000 C
BRANCH 12 13
ATOM 13 C UNL 1 114.859 121.023 125.479 0.00 0.00 +0.000 C
BRANCH 13 14
ATOM 14 C UNL 1 115.651 121.634 126.636 0.00 0.00 +0.006 C
BRANCH 14 15
ATOM 15 C UNL 1 114.683 122.212 127.668 0.00 0.00 +0.052 C
BRANCH 15 16
ATOM 16 C UNL 1 115.450 122.637 128.895 0.00 0.00 +0.042 C
ATOM 17 O UNL 1 115.075 123.732 129.574 0.00 0.00 -0.550 OA
ATOM 18 O UNL 1 116.400 121.990 129.266 0.00 0.00 -0.550 OA
ENDBRANCH 15 16
ENDBRANCH 14 15
ENDBRANCH 13 14
ENDBRANCH 12 13
ENDBRANCH 11 12
ENDBRANCH 10 11
ENDBRANCH 1 10
TORSDOF 14
ENDMDL
MODEL 9
REMARK VINA RESULT: 4.7 1.214 1.968
REMARK Name =
REMARK 15 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: _9 and _10
REMARK 10 A between atoms: _10 and _11
REMARK 11 A between atoms: _11 and _12
REMARK 12 A between atoms: _12 and _13
REMARK 13 A between atoms: _13 and _14
REMARK 14 A between atoms: _14 and _15
REMARK 15 A between atoms: _15 and _16
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 116.118 124.905 121.932 0.00 0.00 -0.000 C
ENDROOT
BRANCH 1 2
ATOM 2 C UNL 1 116.130 126.377 122.347 0.00 0.00 -0.000 C
BRANCH 2 3
ATOM 3 C UNL 1 117.575 126.877 122.415 0.00 0.00 -0.000 C
BRANCH 3 4
ATOM 4 C UNL 1 118.138 127.006 120.999 0.00 0.00 -0.000 C
BRANCH 4 5
ATOM 5 C UNL 1 116.986 127.062 119.995 0.00 0.00 -0.000 C
BRANCH 5 6
ATOM 6 C UNL 1 117.475 126.578 118.628 0.00 0.00 -0.000 C
BRANCH 6 7
ATOM 7 C UNL 1 116.444 125.621 118.027 0.00 0.00 -0.000 C
BRANCH 7 9
ATOM 8 C UNL 1 114.723 126.671 116.550 0.00 0.00 +0.004 C
ATOM 9 C UNL 1 116.122 126.052 116.595 0.00 0.00 -0.003 C
ENDBRANCH 7 9
ENDBRANCH 6 7
ENDBRANCH 5 6
ENDBRANCH 4 5
ENDBRANCH 3 4
ENDBRANCH 2 3
ENDBRANCH 1 2
BRANCH 1 10
ATOM 10 C UNL 1 116.167 124.022 123.180 0.00 0.00 +0.000 C
BRANCH 10 11
ATOM 11 C UNL 1 116.972 122.757 122.878 0.00 0.00 +0.000 C
BRANCH 11 12
ATOM 12 C UNL 1 116.460 121.607 123.748 0.00 0.00 +0.000 C
BRANCH 12 13
ATOM 13 C UNL 1 115.041 121.233 123.317 0.00 0.00 +0.000 C
BRANCH 13 14
ATOM 14 C UNL 1 115.103 120.155 122.234 0.00 0.00 +0.006 C
BRANCH 14 15
ATOM 15 C UNL 1 114.244 120.579 121.041 0.00 0.00 +0.052 C
BRANCH 15 16
ATOM 16 C UNL 1 114.799 119.968 119.780 0.00 0.00 +0.042 C
ATOM 17 O UNL 1 115.782 119.057 119.852 0.00 0.00 -0.550 OA
ATOM 18 O UNL 1 114.358 120.298 118.705 0.00 0.00 -0.550 OA
ENDBRANCH 15 16
ENDBRANCH 14 15
ENDBRANCH 13 14
ENDBRANCH 12 13
ENDBRANCH 11 12
ENDBRANCH 10 11
ENDBRANCH 1 10
TORSDOF 14
ENDMDL
If you find results from this site helpful for your research, please cite one of our papers:
elNémo
is maintained by Yves-Henri Sanejouand.
It was developed
by Karsten Suhre.
Between 2003 and 2014, it was hosted by IGS (Marseille).
Last modification: October 18th, 2018.
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