mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 22:25:32 -04:00
added new test for topology generate/dump
svn-origin-rev: 4547
This commit is contained in:
Joost VandeVondele
parent
e0cd27b9e1
commit
a63e2a3712
5 changed files with 826 additions and 1 deletions
|
|
@ -63,3 +63,5 @@ cu_eam_2.inp 2
|
|||
# Fumi-Tosi Potential
|
||||
NaCl.inp 2
|
||||
NaCl-H2O.inp 2
|
||||
# test topology generate/dump feature
|
||||
acn.inp 2
|
||||
|
|
|
|||
72
tests/Fist/regtest/acn.inp
Normal file
72
tests/Fist/regtest/acn.inp
Normal file
|
|
@ -0,0 +1,72 @@
|
|||
&FORCE_EVAL
|
||||
&MM
|
||||
&FORCEFIELD
|
||||
PARMFILE acn.pot
|
||||
PARMTYPE CHM
|
||||
&CHARGE
|
||||
ATOM CT
|
||||
CHARGE -0.479
|
||||
&END CHARGE
|
||||
&CHARGE
|
||||
ATOM YC
|
||||
CHARGE 0.481
|
||||
&END CHARGE
|
||||
&CHARGE
|
||||
ATOM YN
|
||||
CHARGE -0.532
|
||||
&END CHARGE
|
||||
&CHARGE
|
||||
ATOM HC
|
||||
CHARGE 0.177
|
||||
&END CHARGE
|
||||
&END FORCEFIELD
|
||||
&POISSON_MM
|
||||
&EWALD
|
||||
EWALD_TYPE SPME
|
||||
ALPHA .44
|
||||
GMAX 32
|
||||
O_SPLINE 6
|
||||
&END EWALD
|
||||
&END POISSON_MM
|
||||
&END MM
|
||||
&SUBSYS
|
||||
&CELL
|
||||
ABC 27.0 27.0 27.0
|
||||
UNIT ANGSTROM
|
||||
&END CELL
|
||||
&TOPOLOGY
|
||||
CONNECTIVITY GENERATE
|
||||
BONDPARM_FACTOR 1.31
|
||||
DUMP_TOP
|
||||
MOL_CHECK
|
||||
COORD_FILE acn.pdb
|
||||
COORD pdb
|
||||
&END TOPOLOGY
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
&GLOBAL
|
||||
FFTLIB FFTW
|
||||
PROGRAM FIST
|
||||
PROJECT ACN
|
||||
RUN_TYPE md
|
||||
IOLEVEL LOW
|
||||
&END GLOBAL
|
||||
&MOTION
|
||||
&MD
|
||||
ENSEMBLE NPT_I
|
||||
STEPS 5
|
||||
TIMESTEP 0.5
|
||||
TEMPERATURE 300
|
||||
RESTART INIT
|
||||
&BAROSTAT
|
||||
PRESSURE 0.
|
||||
TIMECON 1000
|
||||
&END BAROSTAT
|
||||
&NOSE
|
||||
LENGTH 3
|
||||
YOSHIDA 3
|
||||
TIMECON 1000
|
||||
MTS 2
|
||||
&END NOSE
|
||||
&END MD
|
||||
&END MOTION
|
||||
675
tests/Fist/regtest/acn.pdb
Normal file
675
tests/Fist/regtest/acn.pdb
Normal file
|
|
@ -0,0 +1,675 @@
|
|||
COMPND last.xyz
|
||||
AUTHOR GENERATED BY OPEN BABEL 1.100.2
|
||||
HETATM 1 YC LIG 1 -9.921 -9.454 -10.432 1.00 0.00 C
|
||||
HETATM 2 CT LIG 1 -10.066 -8.021 -10.226 1.00 0.00 C
|
||||
HETATM 3 YN LIG 1 -9.800 -10.588 -10.524 1.00 0.00 N
|
||||
HETATM 4 HC LIG 1 -9.139 -7.438 -9.846 1.00 0.00 H
|
||||
HETATM 5 HC LIG 1 -10.219 -7.543 -11.157 1.00 0.00 H
|
||||
HETATM 6 HC LIG 1 -10.780 -7.706 -9.444 1.00 0.00 H
|
||||
HETATM 7 YC LIG 2 -9.921 -9.454 5.868 1.00 0.00 C
|
||||
HETATM 8 CT LIG 2 -10.066 -8.021 6.074 1.00 0.00 C
|
||||
HETATM 9 YN LIG 2 -9.800 -10.588 5.776 1.00 0.00 N
|
||||
HETATM 10 HC LIG 2 -9.139 -7.438 6.454 1.00 0.00 H
|
||||
HETATM 11 HC LIG 2 -10.219 -7.543 5.143 1.00 0.00 H
|
||||
HETATM 12 HC LIG 2 -10.780 -7.706 6.856 1.00 0.00 H
|
||||
HETATM 13 YC LIG 3 -9.921 6.846 -10.432 1.00 0.00 C
|
||||
HETATM 14 CT LIG 3 -10.066 8.279 -10.226 1.00 0.00 C
|
||||
HETATM 15 YN LIG 3 -9.800 5.712 -10.524 1.00 0.00 N
|
||||
HETATM 16 HC LIG 3 -9.139 8.862 -9.846 1.00 0.00 H
|
||||
HETATM 17 HC LIG 3 -10.219 8.757 -11.157 1.00 0.00 H
|
||||
HETATM 18 HC LIG 3 -10.780 8.594 -9.444 1.00 0.00 H
|
||||
HETATM 19 YC LIG 4 -9.796 -2.317 -8.275 1.00 0.00 C
|
||||
HETATM 20 CT LIG 4 -10.793 -1.298 -8.555 1.00 0.00 C
|
||||
HETATM 21 YN LIG 4 -9.060 -3.107 -7.997 1.00 0.00 N
|
||||
HETATM 22 HC LIG 4 -11.648 -1.788 -8.972 1.00 0.00 H
|
||||
HETATM 23 HC LIG 4 -11.147 -0.907 -7.659 1.00 0.00 H
|
||||
HETATM 24 HC LIG 4 -10.333 -0.495 -9.296 1.00 0.00 H
|
||||
HETATM 25 YC LIG 5 -8.522 -3.463 -4.170 1.00 0.00 C
|
||||
HETATM 26 CT LIG 5 -9.485 -4.305 -4.870 1.00 0.00 C
|
||||
HETATM 27 YN LIG 5 -7.792 -2.819 -3.499 1.00 0.00 N
|
||||
HETATM 28 HC LIG 5 -10.015 -3.688 -5.623 1.00 0.00 H
|
||||
HETATM 29 HC LIG 5 -8.931 -5.029 -5.483 1.00 0.00 H
|
||||
HETATM 30 HC LIG 5 -10.144 -4.912 -4.188 1.00 0.00 H
|
||||
HETATM 31 YC LIG 6 -8.571 4.881 -1.298 1.00 0.00 C
|
||||
HETATM 32 CT LIG 6 -7.200 4.375 -1.020 1.00 0.00 C
|
||||
HETATM 33 YN LIG 6 -9.623 5.265 -1.479 1.00 0.00 N
|
||||
HETATM 34 HC LIG 6 -6.532 5.215 -0.782 1.00 0.00 H
|
||||
HETATM 35 HC LIG 6 -7.189 3.645 -0.232 1.00 0.00 H
|
||||
HETATM 36 HC LIG 6 -6.726 3.887 -1.902 1.00 0.00 H
|
||||
HETATM 37 YC LIG 7 -10.130 -0.703 0.772 1.00 0.00 C
|
||||
HETATM 38 CT LIG 7 -9.072 -0.776 1.774 1.00 0.00 C
|
||||
HETATM 39 YN LIG 7 -10.960 -0.578 0.026 1.00 0.00 N
|
||||
HETATM 40 HC LIG 7 -8.413 0.060 1.468 1.00 0.00 H
|
||||
HETATM 41 HC LIG 7 -9.415 -0.442 2.786 1.00 0.00 H
|
||||
HETATM 42 HC LIG 7 -8.414 -1.662 1.891 1.00 0.00 H
|
||||
HETATM 43 YC LIG 8 -9.921 6.846 5.868 1.00 0.00 C
|
||||
HETATM 44 CT LIG 8 -10.066 8.279 6.074 1.00 0.00 C
|
||||
HETATM 45 YN LIG 8 -9.800 5.712 5.776 1.00 0.00 N
|
||||
HETATM 46 HC LIG 8 -9.139 8.862 6.454 1.00 0.00 H
|
||||
HETATM 47 HC LIG 8 -10.219 8.757 5.143 1.00 0.00 H
|
||||
HETATM 48 HC LIG 8 -10.780 8.594 6.856 1.00 0.00 H
|
||||
HETATM 49 YC LIG 9 -9.134 2.654 2.606 1.00 0.00 C
|
||||
HETATM 50 CT LIG 9 -10.335 2.775 3.425 1.00 0.00 C
|
||||
HETATM 51 YN LIG 9 -8.181 2.734 2.001 1.00 0.00 N
|
||||
HETATM 52 HC LIG 9 -10.964 1.870 3.412 1.00 0.00 H
|
||||
HETATM 53 HC LIG 9 -9.951 2.759 4.473 1.00 0.00 H
|
||||
HETATM 54 HC LIG 9 -10.868 3.690 3.145 1.00 0.00 H
|
||||
HETATM 55 YC LIG 10 -9.796 -2.317 8.025 1.00 0.00 C
|
||||
HETATM 56 CT LIG 10 -10.793 -1.298 7.745 1.00 0.00 C
|
||||
HETATM 57 YN LIG 10 -9.060 -3.107 8.303 1.00 0.00 N
|
||||
HETATM 58 HC LIG 10 -11.648 -1.788 7.328 1.00 0.00 H
|
||||
HETATM 59 HC LIG 10 -11.147 -0.907 8.641 1.00 0.00 H
|
||||
HETATM 60 HC LIG 10 -10.333 -0.495 7.004 1.00 0.00 H
|
||||
HETATM 61 YC LIG 11 -8.916 -4.572 2.261 1.00 0.00 C
|
||||
HETATM 62 CT LIG 11 -9.313 -5.062 3.634 1.00 0.00 C
|
||||
HETATM 63 YN LIG 11 -8.641 -4.163 1.258 1.00 0.00 N
|
||||
HETATM 64 HC LIG 11 -9.224 -4.230 4.307 1.00 0.00 H
|
||||
HETATM 65 HC LIG 11 -10.321 -5.436 3.712 1.00 0.00 H
|
||||
HETATM 66 HC LIG 11 -8.572 -5.908 3.946 1.00 0.00 H
|
||||
HETATM 67 YC LIG 12 -9.185 -0.001 -4.734 1.00 0.00 C
|
||||
HETATM 68 CT LIG 12 -9.138 0.421 -3.364 1.00 0.00 C
|
||||
HETATM 69 YN LIG 12 -9.267 -0.371 -5.865 1.00 0.00 N
|
||||
HETATM 70 HC LIG 12 -9.276 1.537 -3.374 1.00 0.00 H
|
||||
HETATM 71 HC LIG 12 -9.743 -0.193 -2.691 1.00 0.00 H
|
||||
HETATM 72 HC LIG 12 -8.090 0.314 -2.961 1.00 0.00 H
|
||||
HETATM 73 YC LIG 13 -8.300 -6.376 -1.617 1.00 0.00 C
|
||||
HETATM 74 CT LIG 13 -6.892 -6.185 -1.848 1.00 0.00 C
|
||||
HETATM 75 YN LIG 13 -9.444 -6.499 -1.495 1.00 0.00 N
|
||||
HETATM 76 HC LIG 13 -6.565 -5.153 -1.526 1.00 0.00 H
|
||||
HETATM 77 HC LIG 13 -6.219 -7.022 -1.513 1.00 0.00 H
|
||||
HETATM 78 HC LIG 13 -6.734 -6.175 -2.896 1.00 0.00 H
|
||||
HETATM 79 YC LIG 14 -9.043 4.988 -5.135 1.00 0.00 C
|
||||
HETATM 80 CT LIG 14 -9.400 6.074 -4.237 1.00 0.00 C
|
||||
HETATM 81 YN LIG 14 -8.803 4.116 -5.855 1.00 0.00 N
|
||||
HETATM 82 HC LIG 14 -8.603 6.223 -3.501 1.00 0.00 H
|
||||
HETATM 83 HC LIG 14 -9.585 7.035 -4.772 1.00 0.00 H
|
||||
HETATM 84 HC LIG 14 -10.318 5.840 -3.697 1.00 0.00 H
|
||||
HETATM 85 YC LIG 15 -8.300 9.924 -1.617 1.00 0.00 C
|
||||
HETATM 86 CT LIG 15 -6.892 10.115 -1.848 1.00 0.00 C
|
||||
HETATM 87 YN LIG 15 -9.444 9.801 -1.495 1.00 0.00 N
|
||||
HETATM 88 HC LIG 15 -6.565 11.147 -1.526 1.00 0.00 H
|
||||
HETATM 89 HC LIG 15 -6.219 9.278 -1.513 1.00 0.00 H
|
||||
HETATM 90 HC LIG 15 -6.734 10.125 -2.896 1.00 0.00 H
|
||||
HETATM 91 YC LIG 16 6.379 -9.454 -10.432 1.00 0.00 C
|
||||
HETATM 92 CT LIG 16 6.234 -8.021 -10.226 1.00 0.00 C
|
||||
HETATM 93 YN LIG 16 6.500 -10.588 -10.524 1.00 0.00 N
|
||||
HETATM 94 HC LIG 16 7.161 -7.438 -9.846 1.00 0.00 H
|
||||
HETATM 95 HC LIG 16 6.080 -7.543 -11.157 1.00 0.00 H
|
||||
HETATM 96 HC LIG 16 5.520 -7.706 -9.444 1.00 0.00 H
|
||||
HETATM 97 YC LIG 17 -0.332 -8.672 -5.827 1.00 0.00 C
|
||||
HETATM 98 CT LIG 17 0.060 -7.803 -6.952 1.00 0.00 C
|
||||
HETATM 99 YN LIG 17 -0.593 -9.501 -4.989 1.00 0.00 N
|
||||
HETATM 100 HC LIG 17 0.212 -8.615 -7.671 1.00 0.00 H
|
||||
HETATM 101 HC LIG 17 -0.770 -7.138 -7.268 1.00 0.00 H
|
||||
HETATM 102 HC LIG 17 1.026 -7.233 -6.731 1.00 0.00 H
|
||||
HETATM 103 YC LIG 18 3.152 -8.289 0.595 1.00 0.00 C
|
||||
HETATM 104 CT LIG 18 4.549 -8.511 0.251 1.00 0.00 C
|
||||
HETATM 105 YN LIG 18 2.028 -8.118 0.879 1.00 0.00 N
|
||||
HETATM 106 HC LIG 18 4.817 -9.544 0.504 1.00 0.00 H
|
||||
HETATM 107 HC LIG 18 4.573 -8.229 -0.787 1.00 0.00 H
|
||||
HETATM 108 HC LIG 18 5.252 -7.834 0.709 1.00 0.00 H
|
||||
HETATM 109 YC LIG 19 6.379 -9.454 5.868 1.00 0.00 C
|
||||
HETATM 110 CT LIG 19 6.234 -8.021 6.074 1.00 0.00 C
|
||||
HETATM 111 YN LIG 19 6.500 -10.588 5.776 1.00 0.00 N
|
||||
HETATM 112 HC LIG 19 7.161 -7.438 6.454 1.00 0.00 H
|
||||
HETATM 113 HC LIG 19 6.080 -7.543 5.143 1.00 0.00 H
|
||||
HETATM 114 HC LIG 19 5.520 -7.706 6.856 1.00 0.00 H
|
||||
HETATM 115 YC LIG 20 4.245 -9.428 -6.700 1.00 0.00 C
|
||||
HETATM 116 CT LIG 20 3.566 -10.638 -6.200 1.00 0.00 C
|
||||
HETATM 117 YN LIG 20 4.856 -8.501 -7.068 1.00 0.00 N
|
||||
HETATM 118 HC LIG 20 3.045 -11.196 -7.007 1.00 0.00 H
|
||||
HETATM 119 HC LIG 20 4.325 -11.253 -5.711 1.00 0.00 H
|
||||
HETATM 120 HC LIG 20 2.857 -10.354 -5.382 1.00 0.00 H
|
||||
HETATM 121 YC LIG 21 -5.521 -8.977 -7.152 1.00 0.00 C
|
||||
HETATM 122 CT LIG 21 -6.729 -9.207 -7.907 1.00 0.00 C
|
||||
HETATM 123 YN LIG 21 -4.525 -8.768 -6.556 1.00 0.00 N
|
||||
HETATM 124 HC LIG 21 -7.515 -8.407 -7.772 1.00 0.00 H
|
||||
HETATM 125 HC LIG 21 -6.469 -9.235 -8.957 1.00 0.00 H
|
||||
HETATM 126 HC LIG 21 -7.239 -10.196 -7.622 1.00 0.00 H
|
||||
HETATM 127 YC LIG 22 -7.819 -9.831 2.715 1.00 0.00 C
|
||||
HETATM 128 CT LIG 22 -7.176 -10.682 3.711 1.00 0.00 C
|
||||
HETATM 129 YN LIG 22 -8.337 -9.210 1.914 1.00 0.00 N
|
||||
HETATM 130 HC LIG 22 -7.808 -11.473 4.124 1.00 0.00 H
|
||||
HETATM 131 HC LIG 22 -6.156 -11.078 3.428 1.00 0.00 H
|
||||
HETATM 132 HC LIG 22 -6.997 -10.142 4.715 1.00 0.00 H
|
||||
HETATM 133 YC LIG 23 -2.113 -10.015 2.913 1.00 0.00 C
|
||||
HETATM 134 CT LIG 23 -1.116 -9.382 3.803 1.00 0.00 C
|
||||
HETATM 135 YN LIG 23 -2.919 -10.426 2.173 1.00 0.00 N
|
||||
HETATM 136 HC LIG 23 -0.990 -10.032 4.686 1.00 0.00 H
|
||||
HETATM 137 HC LIG 23 -0.116 -9.204 3.324 1.00 0.00 H
|
||||
HETATM 138 HC LIG 23 -1.529 -8.437 4.057 1.00 0.00 H
|
||||
HETATM 139 YC LIG 24 -0.332 -8.672 10.473 1.00 0.00 C
|
||||
HETATM 140 CT LIG 24 0.060 -7.803 9.348 1.00 0.00 C
|
||||
HETATM 141 YN LIG 24 -0.593 -9.501 11.311 1.00 0.00 N
|
||||
HETATM 142 HC LIG 24 0.212 -8.615 8.629 1.00 0.00 H
|
||||
HETATM 143 HC LIG 24 -0.770 -7.138 9.032 1.00 0.00 H
|
||||
HETATM 144 HC LIG 24 1.026 -7.233 9.569 1.00 0.00 H
|
||||
HETATM 145 YC LIG 25 4.245 -9.428 9.600 1.00 0.00 C
|
||||
HETATM 146 CT LIG 25 3.566 -10.638 10.100 1.00 0.00 C
|
||||
HETATM 147 YN LIG 25 4.856 -8.501 9.232 1.00 0.00 N
|
||||
HETATM 148 HC LIG 25 3.045 -11.196 9.293 1.00 0.00 H
|
||||
HETATM 149 HC LIG 25 4.325 -11.253 10.589 1.00 0.00 H
|
||||
HETATM 150 HC LIG 25 2.857 -10.354 10.918 1.00 0.00 H
|
||||
HETATM 151 YC LIG 26 -5.521 -8.977 9.148 1.00 0.00 C
|
||||
HETATM 152 CT LIG 26 -6.729 -9.207 8.393 1.00 0.00 C
|
||||
HETATM 153 YN LIG 26 -4.525 -8.768 9.744 1.00 0.00 N
|
||||
HETATM 154 HC LIG 26 -7.515 -8.407 8.528 1.00 0.00 H
|
||||
HETATM 155 HC LIG 26 -6.469 -9.235 7.343 1.00 0.00 H
|
||||
HETATM 156 HC LIG 26 -7.239 -10.196 8.678 1.00 0.00 H
|
||||
HETATM 157 YC LIG 27 1.632 4.329 -10.461 1.00 0.00 C
|
||||
HETATM 158 CT LIG 27 1.912 3.789 -11.792 1.00 0.00 C
|
||||
HETATM 159 YN LIG 27 1.440 4.788 -9.358 1.00 0.00 N
|
||||
HETATM 160 HC LIG 27 2.941 4.002 -12.148 1.00 0.00 H
|
||||
HETATM 161 HC LIG 27 1.723 2.696 -11.837 1.00 0.00 H
|
||||
HETATM 162 HC LIG 27 1.101 4.211 -12.443 1.00 0.00 H
|
||||
HETATM 163 YC LIG 28 -3.653 5.150 -8.982 1.00 0.00 C
|
||||
HETATM 164 CT LIG 28 -2.475 5.324 -8.108 1.00 0.00 C
|
||||
HETATM 165 YN LIG 28 -4.571 5.030 -9.648 1.00 0.00 N
|
||||
HETATM 166 HC LIG 28 -1.845 4.400 -8.318 1.00 0.00 H
|
||||
HETATM 167 HC LIG 28 -1.961 6.225 -8.404 1.00 0.00 H
|
||||
HETATM 168 HC LIG 28 -2.915 5.506 -7.109 1.00 0.00 H
|
||||
HETATM 169 YC LIG 29 4.582 2.142 -8.734 1.00 0.00 C
|
||||
HETATM 170 CT LIG 29 5.752 2.692 -8.268 1.00 0.00 C
|
||||
HETATM 171 YN LIG 29 3.625 1.607 -9.123 1.00 0.00 N
|
||||
HETATM 172 HC LIG 29 5.885 3.822 -8.454 1.00 0.00 H
|
||||
HETATM 173 HC LIG 29 6.057 2.430 -7.192 1.00 0.00 H
|
||||
HETATM 174 HC LIG 29 6.489 2.227 -8.885 1.00 0.00 H
|
||||
HETATM 175 YC LIG 30 6.379 6.846 -10.432 1.00 0.00 C
|
||||
HETATM 176 CT LIG 30 6.234 8.279 -10.226 1.00 0.00 C
|
||||
HETATM 177 YN LIG 30 6.500 5.712 -10.524 1.00 0.00 N
|
||||
HETATM 178 HC LIG 30 7.161 8.862 -9.846 1.00 0.00 H
|
||||
HETATM 179 HC LIG 30 6.080 8.757 -11.157 1.00 0.00 H
|
||||
HETATM 180 HC LIG 30 5.520 8.594 -9.444 1.00 0.00 H
|
||||
HETATM 181 YC LIG 31 6.504 -2.317 -8.275 1.00 0.00 C
|
||||
HETATM 182 CT LIG 31 5.507 -1.298 -8.555 1.00 0.00 C
|
||||
HETATM 183 YN LIG 31 7.240 -3.107 -7.997 1.00 0.00 N
|
||||
HETATM 184 HC LIG 31 4.652 -1.788 -8.972 1.00 0.00 H
|
||||
HETATM 185 HC LIG 31 5.153 -0.907 -7.659 1.00 0.00 H
|
||||
HETATM 186 HC LIG 31 5.967 -0.495 -9.296 1.00 0.00 H
|
||||
HETATM 187 YC LIG 32 -0.192 -0.861 -10.195 1.00 0.00 C
|
||||
HETATM 188 CT LIG 32 0.822 -0.176 -9.401 1.00 0.00 C
|
||||
HETATM 189 YN LIG 32 -0.961 -1.380 -10.944 1.00 0.00 N
|
||||
HETATM 190 HC LIG 32 1.884 -0.464 -9.639 1.00 0.00 H
|
||||
HETATM 191 HC LIG 32 0.823 0.925 -9.676 1.00 0.00 H
|
||||
HETATM 192 HC LIG 32 0.647 -0.260 -8.363 1.00 0.00 H
|
||||
HETATM 193 YC LIG 33 -5.593 1.862 -10.595 1.00 0.00 C
|
||||
HETATM 194 CT LIG 33 -4.135 1.638 -10.504 1.00 0.00 C
|
||||
HETATM 195 YN LIG 33 -6.735 2.027 -10.705 1.00 0.00 N
|
||||
HETATM 196 HC LIG 33 -3.619 2.524 -10.923 1.00 0.00 H
|
||||
HETATM 197 HC LIG 33 -3.808 1.554 -9.491 1.00 0.00 H
|
||||
HETATM 198 HC LIG 33 -3.818 0.801 -11.140 1.00 0.00 H
|
||||
HETATM 199 YC LIG 34 -6.816 -2.469 -10.808 1.00 0.00 C
|
||||
HETATM 200 CT LIG 34 -5.549 -2.771 -10.184 1.00 0.00 C
|
||||
HETATM 201 YN LIG 34 -7.856 -2.218 -11.276 1.00 0.00 N
|
||||
HETATM 202 HC LIG 34 -4.788 -3.265 -10.894 1.00 0.00 H
|
||||
HETATM 203 HC LIG 34 -5.010 -1.879 -9.908 1.00 0.00 H
|
||||
HETATM 204 HC LIG 34 -5.795 -3.451 -9.289 1.00 0.00 H
|
||||
HETATM 205 YC LIG 35 -2.425 -6.042 -9.852 1.00 0.00 C
|
||||
HETATM 206 CT LIG 35 -2.254 -4.866 -9.013 1.00 0.00 C
|
||||
HETATM 207 YN LIG 35 -2.600 -6.905 -10.614 1.00 0.00 N
|
||||
HETATM 208 HC LIG 35 -2.494 -3.991 -9.680 1.00 0.00 H
|
||||
HETATM 209 HC LIG 35 -2.903 -4.745 -8.146 1.00 0.00 H
|
||||
HETATM 210 HC LIG 35 -1.165 -4.753 -8.669 1.00 0.00 H
|
||||
HETATM 211 YC LIG 36 -3.633 4.200 -4.657 1.00 0.00 C
|
||||
HETATM 212 CT LIG 36 -3.974 5.363 -3.852 1.00 0.00 C
|
||||
HETATM 213 YN LIG 36 -3.253 3.329 -5.339 1.00 0.00 N
|
||||
HETATM 214 HC LIG 36 -4.903 5.834 -4.225 1.00 0.00 H
|
||||
HETATM 215 HC LIG 36 -3.883 5.177 -2.767 1.00 0.00 H
|
||||
HETATM 216 HC LIG 36 -3.162 5.991 -4.038 1.00 0.00 H
|
||||
HETATM 217 YC LIG 37 2.471 -6.080 4.198 1.00 0.00 C
|
||||
HETATM 218 CT LIG 37 1.079 -5.794 3.802 1.00 0.00 C
|
||||
HETATM 219 YN LIG 37 3.531 -6.269 4.549 1.00 0.00 N
|
||||
HETATM 220 HC LIG 37 0.710 -6.830 3.708 1.00 0.00 H
|
||||
HETATM 221 HC LIG 37 0.548 -5.294 4.645 1.00 0.00 H
|
||||
HETATM 222 HC LIG 37 0.970 -5.356 2.738 1.00 0.00 H
|
||||
HETATM 223 YC LIG 38 -0.085 3.840 -1.392 1.00 0.00 C
|
||||
HETATM 224 CT LIG 38 -0.949 4.830 -0.751 1.00 0.00 C
|
||||
HETATM 225 YN LIG 38 0.612 3.094 -2.025 1.00 0.00 N
|
||||
HETATM 226 HC LIG 38 -1.161 5.694 -1.421 1.00 0.00 H
|
||||
HETATM 227 HC LIG 38 -1.928 4.325 -0.470 1.00 0.00 H
|
||||
HETATM 228 HC LIG 38 -0.346 5.313 0.093 1.00 0.00 H
|
||||
HETATM 229 YC LIG 39 0.433 0.982 -5.275 1.00 0.00 C
|
||||
HETATM 230 CT LIG 39 -0.072 2.187 -5.839 1.00 0.00 C
|
||||
HETATM 231 YN LIG 39 0.908 0.008 -4.813 1.00 0.00 N
|
||||
HETATM 232 HC LIG 39 0.680 2.845 -6.283 1.00 0.00 H
|
||||
HETATM 233 HC LIG 39 -0.768 1.883 -6.627 1.00 0.00 H
|
||||
HETATM 234 HC LIG 39 -0.523 2.736 -4.995 1.00 0.00 H
|
||||
HETATM 235 YC LIG 40 7.778 -3.463 -4.170 1.00 0.00 C
|
||||
HETATM 236 CT LIG 40 6.815 -4.305 -4.870 1.00 0.00 C
|
||||
HETATM 237 YN LIG 40 8.508 -2.819 -3.499 1.00 0.00 N
|
||||
HETATM 238 HC LIG 40 6.285 -3.688 -5.623 1.00 0.00 H
|
||||
HETATM 239 HC LIG 40 7.369 -5.029 -5.483 1.00 0.00 H
|
||||
HETATM 240 HC LIG 40 6.156 -4.912 -4.188 1.00 0.00 H
|
||||
HETATM 241 YC LIG 41 -5.639 -7.241 4.221 1.00 0.00 C
|
||||
HETATM 242 CT LIG 41 -4.565 -7.455 3.225 1.00 0.00 C
|
||||
HETATM 243 YN LIG 41 -6.453 -7.125 5.007 1.00 0.00 N
|
||||
HETATM 244 HC LIG 41 -4.996 -7.821 2.277 1.00 0.00 H
|
||||
HETATM 245 HC LIG 41 -3.949 -6.530 3.087 1.00 0.00 H
|
||||
HETATM 246 HC LIG 41 -3.938 -8.300 3.538 1.00 0.00 H
|
||||
HETATM 247 YC LIG 42 2.838 4.047 0.590 1.00 0.00 C
|
||||
HETATM 248 CT LIG 42 4.004 3.481 0.034 1.00 0.00 C
|
||||
HETATM 249 YN LIG 42 1.853 4.490 1.030 1.00 0.00 N
|
||||
HETATM 250 HC LIG 42 4.005 3.550 -1.060 1.00 0.00 H
|
||||
HETATM 251 HC LIG 42 4.942 3.838 0.553 1.00 0.00 H
|
||||
HETATM 252 HC LIG 42 3.902 2.380 0.236 1.00 0.00 H
|
||||
HETATM 253 YC LIG 43 1.632 4.329 5.839 1.00 0.00 C
|
||||
HETATM 254 CT LIG 43 1.912 3.789 4.508 1.00 0.00 C
|
||||
HETATM 255 YN LIG 43 1.440 4.788 6.942 1.00 0.00 N
|
||||
HETATM 256 HC LIG 43 2.941 4.002 4.152 1.00 0.00 H
|
||||
HETATM 257 HC LIG 43 1.723 2.696 4.463 1.00 0.00 H
|
||||
HETATM 258 HC LIG 43 1.101 4.211 3.857 1.00 0.00 H
|
||||
HETATM 259 YC LIG 44 -5.916 1.405 0.128 1.00 0.00 C
|
||||
HETATM 260 CT LIG 44 -5.307 2.229 1.148 1.00 0.00 C
|
||||
HETATM 261 YN LIG 44 -6.494 0.806 -0.677 1.00 0.00 N
|
||||
HETATM 262 HC LIG 44 -5.130 1.569 2.054 1.00 0.00 H
|
||||
HETATM 263 HC LIG 44 -4.292 2.608 0.856 1.00 0.00 H
|
||||
HETATM 264 HC LIG 44 -5.897 3.108 1.261 1.00 0.00 H
|
||||
HETATM 265 YC LIG 45 -3.653 5.150 7.318 1.00 0.00 C
|
||||
HETATM 266 CT LIG 45 -2.475 5.324 8.192 1.00 0.00 C
|
||||
HETATM 267 YN LIG 45 -4.571 5.030 6.652 1.00 0.00 N
|
||||
HETATM 268 HC LIG 45 -1.845 4.400 7.982 1.00 0.00 H
|
||||
HETATM 269 HC LIG 45 -1.961 6.225 7.896 1.00 0.00 H
|
||||
HETATM 270 HC LIG 45 -2.915 5.506 9.191 1.00 0.00 H
|
||||
HETATM 271 YC LIG 46 4.582 2.142 7.566 1.00 0.00 C
|
||||
HETATM 272 CT LIG 46 5.752 2.692 8.032 1.00 0.00 C
|
||||
HETATM 273 YN LIG 46 3.625 1.607 7.177 1.00 0.00 N
|
||||
HETATM 274 HC LIG 46 5.885 3.822 7.846 1.00 0.00 H
|
||||
HETATM 275 HC LIG 46 6.057 2.430 9.108 1.00 0.00 H
|
||||
HETATM 276 HC LIG 46 6.489 2.227 7.415 1.00 0.00 H
|
||||
HETATM 277 YC LIG 47 -0.332 7.628 -5.827 1.00 0.00 C
|
||||
HETATM 278 CT LIG 47 0.060 8.497 -6.952 1.00 0.00 C
|
||||
HETATM 279 YN LIG 47 -0.593 6.799 -4.989 1.00 0.00 N
|
||||
HETATM 280 HC LIG 47 0.212 7.685 -7.671 1.00 0.00 H
|
||||
HETATM 281 HC LIG 47 -0.770 9.162 -7.268 1.00 0.00 H
|
||||
HETATM 282 HC LIG 47 1.026 9.067 -6.731 1.00 0.00 H
|
||||
HETATM 283 YC LIG 48 7.729 4.881 -1.298 1.00 0.00 C
|
||||
HETATM 284 CT LIG 48 9.100 4.375 -1.020 1.00 0.00 C
|
||||
HETATM 285 YN LIG 48 6.677 5.265 -1.479 1.00 0.00 N
|
||||
HETATM 286 HC LIG 48 9.768 5.215 -0.782 1.00 0.00 H
|
||||
HETATM 287 HC LIG 48 9.111 3.645 -0.232 1.00 0.00 H
|
||||
HETATM 288 HC LIG 48 9.574 3.887 -1.902 1.00 0.00 H
|
||||
HETATM 289 YC LIG 49 3.994 1.742 -4.118 1.00 0.00 C
|
||||
HETATM 290 CT LIG 49 3.554 0.888 -3.016 1.00 0.00 C
|
||||
HETATM 291 YN LIG 49 4.391 2.461 -4.963 1.00 0.00 N
|
||||
HETATM 292 HC LIG 49 2.812 0.143 -3.496 1.00 0.00 H
|
||||
HETATM 293 HC LIG 49 4.450 0.274 -2.698 1.00 0.00 H
|
||||
HETATM 294 HC LIG 49 3.064 1.498 -2.211 1.00 0.00 H
|
||||
HETATM 295 YC LIG 50 3.152 8.011 0.595 1.00 0.00 C
|
||||
HETATM 296 CT LIG 50 4.549 7.789 0.251 1.00 0.00 C
|
||||
HETATM 297 YN LIG 50 2.028 8.182 0.879 1.00 0.00 N
|
||||
HETATM 298 HC LIG 50 4.817 6.756 0.504 1.00 0.00 H
|
||||
HETATM 299 HC LIG 50 4.573 8.071 -0.787 1.00 0.00 H
|
||||
HETATM 300 HC LIG 50 5.252 8.466 0.709 1.00 0.00 H
|
||||
HETATM 301 YC LIG 51 6.170 -0.703 0.772 1.00 0.00 C
|
||||
HETATM 302 CT LIG 51 7.228 -0.776 1.774 1.00 0.00 C
|
||||
HETATM 303 YN LIG 51 5.340 -0.578 0.026 1.00 0.00 N
|
||||
HETATM 304 HC LIG 51 7.887 0.060 1.468 1.00 0.00 H
|
||||
HETATM 305 HC LIG 51 6.885 -0.442 2.786 1.00 0.00 H
|
||||
HETATM 306 HC LIG 51 7.886 -1.662 1.891 1.00 0.00 H
|
||||
HETATM 307 YC LIG 52 6.379 6.846 5.868 1.00 0.00 C
|
||||
HETATM 308 CT LIG 52 6.234 8.279 6.074 1.00 0.00 C
|
||||
HETATM 309 YN LIG 52 6.500 5.712 5.776 1.00 0.00 N
|
||||
HETATM 310 HC LIG 52 7.161 8.862 6.454 1.00 0.00 H
|
||||
HETATM 311 HC LIG 52 6.080 8.757 5.143 1.00 0.00 H
|
||||
HETATM 312 HC LIG 52 5.520 8.594 6.856 1.00 0.00 H
|
||||
HETATM 313 YC LIG 53 -5.482 -2.510 -6.205 1.00 0.00 C
|
||||
HETATM 314 CT LIG 53 -6.344 -1.433 -6.639 1.00 0.00 C
|
||||
HETATM 315 YN LIG 53 -4.800 -3.332 -5.868 1.00 0.00 N
|
||||
HETATM 316 HC LIG 53 -7.289 -1.780 -7.005 1.00 0.00 H
|
||||
HETATM 317 HC LIG 53 -6.450 -0.693 -5.836 1.00 0.00 H
|
||||
HETATM 318 HC LIG 53 -5.889 -0.848 -7.486 1.00 0.00 H
|
||||
HETATM 319 YC LIG 54 7.166 2.654 2.606 1.00 0.00 C
|
||||
HETATM 320 CT LIG 54 5.965 2.775 3.425 1.00 0.00 C
|
||||
HETATM 321 YN LIG 54 8.119 2.734 2.001 1.00 0.00 N
|
||||
HETATM 322 HC LIG 54 5.336 1.870 3.412 1.00 0.00 H
|
||||
HETATM 323 HC LIG 54 6.349 2.759 4.473 1.00 0.00 H
|
||||
HETATM 324 HC LIG 54 5.432 3.690 3.145 1.00 0.00 H
|
||||
HETATM 325 YC LIG 55 4.245 6.872 -6.700 1.00 0.00 C
|
||||
HETATM 326 CT LIG 55 3.566 5.662 -6.200 1.00 0.00 C
|
||||
HETATM 327 YN LIG 55 4.856 7.799 -7.068 1.00 0.00 N
|
||||
HETATM 328 HC LIG 55 3.045 5.104 -7.007 1.00 0.00 H
|
||||
HETATM 329 HC LIG 55 4.325 5.047 -5.711 1.00 0.00 H
|
||||
HETATM 330 HC LIG 55 2.857 5.946 -5.382 1.00 0.00 H
|
||||
HETATM 331 YC LIG 56 2.464 -3.850 -7.693 1.00 0.00 C
|
||||
HETATM 332 CT LIG 56 3.805 -3.995 -7.241 1.00 0.00 C
|
||||
HETATM 333 YN LIG 56 1.380 -3.831 -8.056 1.00 0.00 N
|
||||
HETATM 334 HC LIG 56 4.431 -3.989 -8.077 1.00 0.00 H
|
||||
HETATM 335 HC LIG 56 3.909 -3.029 -6.754 1.00 0.00 H
|
||||
HETATM 336 HC LIG 56 3.869 -4.843 -6.543 1.00 0.00 H
|
||||
HETATM 337 YC LIG 57 1.535 0.535 2.352 1.00 0.00 C
|
||||
HETATM 338 CT LIG 57 0.214 0.104 1.894 1.00 0.00 C
|
||||
HETATM 339 YN LIG 57 2.618 0.795 2.738 1.00 0.00 N
|
||||
HETATM 340 HC LIG 57 0.292 -0.978 2.061 1.00 0.00 H
|
||||
HETATM 341 HC LIG 57 -0.486 0.505 2.622 1.00 0.00 H
|
||||
HETATM 342 HC LIG 57 -0.084 0.245 0.806 1.00 0.00 H
|
||||
HETATM 343 YC LIG 58 -0.773 -3.049 -1.575 1.00 0.00 C
|
||||
HETATM 344 CT LIG 58 -0.062 -1.831 -1.916 1.00 0.00 C
|
||||
HETATM 345 YN LIG 58 -1.330 -4.043 -1.304 1.00 0.00 N
|
||||
HETATM 346 HC LIG 58 0.606 -1.349 -1.199 1.00 0.00 H
|
||||
HETATM 347 HC LIG 58 0.641 -2.146 -2.698 1.00 0.00 H
|
||||
HETATM 348 HC LIG 58 -0.651 -0.980 -2.341 1.00 0.00 H
|
||||
HETATM 349 YC LIG 59 -5.521 7.323 -7.152 1.00 0.00 C
|
||||
HETATM 350 CT LIG 59 -6.729 7.093 -7.907 1.00 0.00 C
|
||||
HETATM 351 YN LIG 59 -4.525 7.532 -6.556 1.00 0.00 N
|
||||
HETATM 352 HC LIG 59 -7.515 7.893 -7.772 1.00 0.00 H
|
||||
HETATM 353 HC LIG 59 -6.469 7.065 -8.957 1.00 0.00 H
|
||||
HETATM 354 HC LIG 59 -7.239 6.104 -7.622 1.00 0.00 H
|
||||
HETATM 355 YC LIG 60 6.504 -2.317 8.025 1.00 0.00 C
|
||||
HETATM 356 CT LIG 60 5.507 -1.298 7.745 1.00 0.00 C
|
||||
HETATM 357 YN LIG 60 7.240 -3.107 8.303 1.00 0.00 N
|
||||
HETATM 358 HC LIG 60 4.652 -1.788 7.328 1.00 0.00 H
|
||||
HETATM 359 HC LIG 60 5.153 -0.907 8.641 1.00 0.00 H
|
||||
HETATM 360 HC LIG 60 5.967 -0.495 7.004 1.00 0.00 H
|
||||
HETATM 361 YC LIG 61 -2.820 -1.692 2.566 1.00 0.00 C
|
||||
HETATM 362 CT LIG 61 -1.983 -2.855 2.245 1.00 0.00 C
|
||||
HETATM 363 YN LIG 61 -3.501 -0.751 2.775 1.00 0.00 N
|
||||
HETATM 364 HC LIG 61 -1.259 -2.577 1.521 1.00 0.00 H
|
||||
HETATM 365 HC LIG 61 -1.491 -3.182 3.198 1.00 0.00 H
|
||||
HETATM 366 HC LIG 61 -2.597 -3.752 1.914 1.00 0.00 H
|
||||
HETATM 367 YC LIG 62 -7.819 6.469 2.715 1.00 0.00 C
|
||||
HETATM 368 CT LIG 62 -7.176 5.618 3.711 1.00 0.00 C
|
||||
HETATM 369 YN LIG 62 -8.337 7.090 1.914 1.00 0.00 N
|
||||
HETATM 370 HC LIG 62 -7.808 4.827 4.124 1.00 0.00 H
|
||||
HETATM 371 HC LIG 62 -6.156 5.222 3.428 1.00 0.00 H
|
||||
HETATM 372 HC LIG 62 -6.997 6.158 4.715 1.00 0.00 H
|
||||
HETATM 373 YC LIG 63 -0.192 -0.861 6.105 1.00 0.00 C
|
||||
HETATM 374 CT LIG 63 0.822 -0.176 6.899 1.00 0.00 C
|
||||
HETATM 375 YN LIG 63 -0.961 -1.380 5.356 1.00 0.00 N
|
||||
HETATM 376 HC LIG 63 1.884 -0.464 6.661 1.00 0.00 H
|
||||
HETATM 377 HC LIG 63 0.823 0.925 6.624 1.00 0.00 H
|
||||
HETATM 378 HC LIG 63 0.647 -0.260 7.937 1.00 0.00 H
|
||||
HETATM 379 YC LIG 64 -2.113 6.285 2.913 1.00 0.00 C
|
||||
HETATM 380 CT LIG 64 -1.116 6.918 3.803 1.00 0.00 C
|
||||
HETATM 381 YN LIG 64 -2.919 5.874 2.173 1.00 0.00 N
|
||||
HETATM 382 HC LIG 64 -0.990 6.268 4.686 1.00 0.00 H
|
||||
HETATM 383 HC LIG 64 -0.116 7.096 3.324 1.00 0.00 H
|
||||
HETATM 384 HC LIG 64 -1.529 7.863 4.057 1.00 0.00 H
|
||||
HETATM 385 YC LIG 65 -2.559 0.968 -1.759 1.00 0.00 C
|
||||
HETATM 386 CT LIG 65 -3.732 0.856 -2.631 1.00 0.00 C
|
||||
HETATM 387 YN LIG 65 -1.660 1.002 -1.062 1.00 0.00 N
|
||||
HETATM 388 HC LIG 65 -4.447 0.052 -2.364 1.00 0.00 H
|
||||
HETATM 389 HC LIG 65 -4.333 1.767 -2.802 1.00 0.00 H
|
||||
HETATM 390 HC LIG 65 -3.423 0.651 -3.673 1.00 0.00 H
|
||||
HETATM 391 YC LIG 66 -6.179 2.252 -5.562 1.00 0.00 C
|
||||
HETATM 392 CT LIG 66 -6.204 2.344 -7.034 1.00 0.00 C
|
||||
HETATM 393 YN LIG 66 -6.137 2.164 -4.405 1.00 0.00 N
|
||||
HETATM 394 HC LIG 66 -5.543 3.197 -7.347 1.00 0.00 H
|
||||
HETATM 395 HC LIG 66 -5.757 1.359 -7.405 1.00 0.00 H
|
||||
HETATM 396 HC LIG 66 -7.332 2.416 -7.275 1.00 0.00 H
|
||||
HETATM 397 YC LIG 67 -5.593 1.862 5.705 1.00 0.00 C
|
||||
HETATM 398 CT LIG 67 -4.135 1.638 5.796 1.00 0.00 C
|
||||
HETATM 399 YN LIG 67 -6.735 2.027 5.595 1.00 0.00 N
|
||||
HETATM 400 HC LIG 67 -3.619 2.524 5.377 1.00 0.00 H
|
||||
HETATM 401 HC LIG 67 -3.808 1.554 6.809 1.00 0.00 H
|
||||
HETATM 402 HC LIG 67 -3.818 0.801 5.160 1.00 0.00 H
|
||||
HETATM 403 YC LIG 68 -2.784 -5.666 -4.164 1.00 0.00 C
|
||||
HETATM 404 CT LIG 68 -4.011 -6.323 -3.676 1.00 0.00 C
|
||||
HETATM 405 YN LIG 68 -1.758 -5.214 -4.499 1.00 0.00 N
|
||||
HETATM 406 HC LIG 68 -4.175 -6.159 -2.618 1.00 0.00 H
|
||||
HETATM 407 HC LIG 68 -4.839 -5.807 -4.245 1.00 0.00 H
|
||||
HETATM 408 HC LIG 68 -4.044 -7.330 -4.060 1.00 0.00 H
|
||||
HETATM 409 YC LIG 69 2.868 -6.385 -3.407 1.00 0.00 C
|
||||
HETATM 410 CT LIG 69 1.756 -6.715 -2.523 1.00 0.00 C
|
||||
HETATM 411 YN LIG 69 3.720 -6.119 -4.152 1.00 0.00 N
|
||||
HETATM 412 HC LIG 69 1.722 -6.268 -1.556 1.00 0.00 H
|
||||
HETATM 413 HC LIG 69 0.841 -6.246 -2.986 1.00 0.00 H
|
||||
HETATM 414 HC LIG 69 1.694 -7.830 -2.489 1.00 0.00 H
|
||||
HETATM 415 YC LIG 70 7.384 -4.572 2.261 1.00 0.00 C
|
||||
HETATM 416 CT LIG 70 6.987 -5.062 3.634 1.00 0.00 C
|
||||
HETATM 417 YN LIG 70 7.659 -4.163 1.258 1.00 0.00 N
|
||||
HETATM 418 HC LIG 70 7.076 -4.230 4.307 1.00 0.00 H
|
||||
HETATM 419 HC LIG 70 5.979 -5.436 3.712 1.00 0.00 H
|
||||
HETATM 420 HC LIG 70 7.728 -5.908 3.946 1.00 0.00 H
|
||||
HETATM 421 YC LIG 71 -2.498 -1.340 -7.225 1.00 0.00 C
|
||||
HETATM 422 CT LIG 71 -1.540 -2.048 -6.383 1.00 0.00 C
|
||||
HETATM 423 YN LIG 71 -3.140 -0.606 -7.825 1.00 0.00 N
|
||||
HETATM 424 HC LIG 71 -1.936 -2.977 -5.967 1.00 0.00 H
|
||||
HETATM 425 HC LIG 71 -0.478 -2.133 -6.724 1.00 0.00 H
|
||||
HETATM 426 HC LIG 71 -1.449 -1.363 -5.507 1.00 0.00 H
|
||||
HETATM 427 YC LIG 72 7.115 -0.001 -4.734 1.00 0.00 C
|
||||
HETATM 428 CT LIG 72 7.162 0.421 -3.364 1.00 0.00 C
|
||||
HETATM 429 YN LIG 72 7.033 -0.371 -5.865 1.00 0.00 N
|
||||
HETATM 430 HC LIG 72 7.024 1.537 -3.374 1.00 0.00 H
|
||||
HETATM 431 HC LIG 72 6.557 -0.193 -2.691 1.00 0.00 H
|
||||
HETATM 432 HC LIG 72 8.210 0.314 -2.961 1.00 0.00 H
|
||||
HETATM 433 YC LIG 73 4.000 -2.946 -2.788 1.00 0.00 C
|
||||
HETATM 434 CT LIG 73 3.907 -3.489 -1.433 1.00 0.00 C
|
||||
HETATM 435 YN LIG 73 4.079 -2.526 -3.886 1.00 0.00 N
|
||||
HETATM 436 HC LIG 73 4.103 -2.690 -0.723 1.00 0.00 H
|
||||
HETATM 437 HC LIG 73 2.970 -3.905 -1.184 1.00 0.00 H
|
||||
HETATM 438 HC LIG 73 4.627 -4.339 -1.335 1.00 0.00 H
|
||||
HETATM 439 YC LIG 74 2.574 -3.123 1.836 1.00 0.00 C
|
||||
HETATM 440 CT LIG 74 3.732 -2.631 2.579 1.00 0.00 C
|
||||
HETATM 441 YN LIG 74 1.652 -3.463 1.221 1.00 0.00 N
|
||||
HETATM 442 HC LIG 74 3.955 -1.509 2.601 1.00 0.00 H
|
||||
HETATM 443 HC LIG 74 3.623 -2.922 3.596 1.00 0.00 H
|
||||
HETATM 444 HC LIG 74 4.651 -3.157 2.022 1.00 0.00 H
|
||||
HETATM 445 YC LIG 75 -6.816 -2.469 5.492 1.00 0.00 C
|
||||
HETATM 446 CT LIG 75 -5.549 -2.771 6.116 1.00 0.00 C
|
||||
HETATM 447 YN LIG 75 -7.856 -2.218 5.024 1.00 0.00 N
|
||||
HETATM 448 HC LIG 75 -4.788 -3.265 5.406 1.00 0.00 H
|
||||
HETATM 449 HC LIG 75 -5.010 -1.879 6.392 1.00 0.00 H
|
||||
HETATM 450 HC LIG 75 -5.795 -3.451 7.011 1.00 0.00 H
|
||||
HETATM 451 YC LIG 76 -5.211 -3.980 0.487 1.00 0.00 C
|
||||
HETATM 452 CT LIG 76 -5.987 -2.784 0.214 1.00 0.00 C
|
||||
HETATM 453 YN LIG 76 -4.579 -4.924 0.650 1.00 0.00 N
|
||||
HETATM 454 HC LIG 76 -6.242 -2.399 1.227 1.00 0.00 H
|
||||
HETATM 455 HC LIG 76 -5.364 -2.012 -0.270 1.00 0.00 H
|
||||
HETATM 456 HC LIG 76 -6.963 -2.923 -0.342 1.00 0.00 H
|
||||
HETATM 457 YC LIG 77 8.000 -6.376 -1.617 1.00 0.00 C
|
||||
HETATM 458 CT LIG 77 9.408 -6.185 -1.848 1.00 0.00 C
|
||||
HETATM 459 YN LIG 77 6.856 -6.499 -1.495 1.00 0.00 N
|
||||
HETATM 460 HC LIG 77 9.735 -5.153 -1.526 1.00 0.00 H
|
||||
HETATM 461 HC LIG 77 10.081 -7.022 -1.513 1.00 0.00 H
|
||||
HETATM 462 HC LIG 77 9.566 -6.175 -2.896 1.00 0.00 H
|
||||
HETATM 463 YC LIG 78 7.257 4.988 -5.135 1.00 0.00 C
|
||||
HETATM 464 CT LIG 78 6.900 6.074 -4.237 1.00 0.00 C
|
||||
HETATM 465 YN LIG 78 7.497 4.116 -5.855 1.00 0.00 N
|
||||
HETATM 466 HC LIG 78 7.697 6.223 -3.501 1.00 0.00 H
|
||||
HETATM 467 HC LIG 78 6.715 7.035 -4.772 1.00 0.00 H
|
||||
HETATM 468 HC LIG 78 5.982 5.840 -3.697 1.00 0.00 H
|
||||
HETATM 469 YC LIG 79 -2.425 -6.042 6.448 1.00 0.00 C
|
||||
HETATM 470 CT LIG 79 -2.254 -4.866 7.287 1.00 0.00 C
|
||||
HETATM 471 YN LIG 79 -2.600 -6.905 5.686 1.00 0.00 N
|
||||
HETATM 472 HC LIG 79 -2.494 -3.991 6.620 1.00 0.00 H
|
||||
HETATM 473 HC LIG 79 -2.903 -4.745 8.154 1.00 0.00 H
|
||||
HETATM 474 HC LIG 79 -1.165 -4.753 7.631 1.00 0.00 H
|
||||
HETATM 475 YC LIG 80 -3.253 -7.952 -0.735 1.00 0.00 C
|
||||
HETATM 476 CT LIG 80 -1.964 -7.298 -0.556 1.00 0.00 C
|
||||
HETATM 477 YN LIG 80 -4.238 -8.530 -0.820 1.00 0.00 N
|
||||
HETATM 478 HC LIG 80 -2.296 -6.286 -0.391 1.00 0.00 H
|
||||
HETATM 479 HC LIG 80 -1.423 -7.731 0.314 1.00 0.00 H
|
||||
HETATM 480 HC LIG 80 -1.430 -7.309 -1.481 1.00 0.00 H
|
||||
HETATM 481 YC LIG 81 -0.332 7.628 10.473 1.00 0.00 C
|
||||
HETATM 482 CT LIG 81 0.060 8.497 9.348 1.00 0.00 C
|
||||
HETATM 483 YN LIG 81 -0.593 6.799 11.311 1.00 0.00 N
|
||||
HETATM 484 HC LIG 81 0.212 7.685 8.629 1.00 0.00 H
|
||||
HETATM 485 HC LIG 81 -0.770 9.162 9.032 1.00 0.00 H
|
||||
HETATM 486 HC LIG 81 1.026 9.067 9.569 1.00 0.00 H
|
||||
HETATM 487 YC LIG 82 -5.482 -2.510 10.095 1.00 0.00 C
|
||||
HETATM 488 CT LIG 82 -6.344 -1.433 9.661 1.00 0.00 C
|
||||
HETATM 489 YN LIG 82 -4.800 -3.332 10.432 1.00 0.00 N
|
||||
HETATM 490 HC LIG 82 -7.289 -1.780 9.295 1.00 0.00 H
|
||||
HETATM 491 HC LIG 82 -6.450 -0.693 10.464 1.00 0.00 H
|
||||
HETATM 492 HC LIG 82 -5.889 -0.848 8.814 1.00 0.00 H
|
||||
HETATM 493 YC LIG 83 4.245 6.872 9.600 1.00 0.00 C
|
||||
HETATM 494 CT LIG 83 3.566 5.662 10.100 1.00 0.00 C
|
||||
HETATM 495 YN LIG 83 4.856 7.799 9.232 1.00 0.00 N
|
||||
HETATM 496 HC LIG 83 3.045 5.104 9.293 1.00 0.00 H
|
||||
HETATM 497 HC LIG 83 4.325 5.047 10.589 1.00 0.00 H
|
||||
HETATM 498 HC LIG 83 2.857 5.946 10.918 1.00 0.00 H
|
||||
HETATM 499 YC LIG 84 2.464 -3.850 8.607 1.00 0.00 C
|
||||
HETATM 500 CT LIG 84 3.805 -3.995 9.059 1.00 0.00 C
|
||||
HETATM 501 YN LIG 84 1.380 -3.831 8.244 1.00 0.00 N
|
||||
HETATM 502 HC LIG 84 4.431 -3.989 8.223 1.00 0.00 H
|
||||
HETATM 503 HC LIG 84 3.909 -3.029 9.546 1.00 0.00 H
|
||||
HETATM 504 HC LIG 84 3.869 -4.843 9.757 1.00 0.00 H
|
||||
HETATM 505 YC LIG 85 -5.521 7.323 9.148 1.00 0.00 C
|
||||
HETATM 506 CT LIG 85 -6.729 7.093 8.393 1.00 0.00 C
|
||||
HETATM 507 YN LIG 85 -4.525 7.532 9.744 1.00 0.00 N
|
||||
HETATM 508 HC LIG 85 -7.515 7.893 8.528 1.00 0.00 H
|
||||
HETATM 509 HC LIG 85 -6.469 7.065 7.343 1.00 0.00 H
|
||||
HETATM 510 HC LIG 85 -7.239 6.104 8.678 1.00 0.00 H
|
||||
HETATM 511 YC LIG 86 -6.179 2.252 10.738 1.00 0.00 C
|
||||
HETATM 512 CT LIG 86 -6.204 2.344 9.266 1.00 0.00 C
|
||||
HETATM 513 YN LIG 86 -6.137 2.164 11.895 1.00 0.00 N
|
||||
HETATM 514 HC LIG 86 -5.543 3.197 8.953 1.00 0.00 H
|
||||
HETATM 515 HC LIG 86 -5.757 1.359 8.895 1.00 0.00 H
|
||||
HETATM 516 HC LIG 86 -7.332 2.416 9.025 1.00 0.00 H
|
||||
HETATM 517 YC LIG 87 -2.498 -1.340 9.075 1.00 0.00 C
|
||||
HETATM 518 CT LIG 87 -1.540 -2.048 9.917 1.00 0.00 C
|
||||
HETATM 519 YN LIG 87 -3.140 -0.606 8.475 1.00 0.00 N
|
||||
HETATM 520 HC LIG 87 -1.936 -2.977 10.333 1.00 0.00 H
|
||||
HETATM 521 HC LIG 87 -0.478 -2.133 9.576 1.00 0.00 H
|
||||
HETATM 522 HC LIG 87 -1.449 -1.363 10.793 1.00 0.00 H
|
||||
HETATM 523 YC LIG 88 -2.425 10.258 -9.852 1.00 0.00 C
|
||||
HETATM 524 CT LIG 88 -2.254 11.434 -9.013 1.00 0.00 C
|
||||
HETATM 525 YN LIG 88 -2.600 9.395 -10.614 1.00 0.00 N
|
||||
HETATM 526 HC LIG 88 -2.494 12.309 -9.680 1.00 0.00 H
|
||||
HETATM 527 HC LIG 88 -2.903 11.555 -8.146 1.00 0.00 H
|
||||
HETATM 528 HC LIG 88 -1.165 11.547 -8.669 1.00 0.00 H
|
||||
HETATM 529 YC LIG 89 2.471 10.220 4.198 1.00 0.00 C
|
||||
HETATM 530 CT LIG 89 1.079 10.506 3.802 1.00 0.00 C
|
||||
HETATM 531 YN LIG 89 3.531 10.031 4.549 1.00 0.00 N
|
||||
HETATM 532 HC LIG 89 0.710 9.470 3.708 1.00 0.00 H
|
||||
HETATM 533 HC LIG 89 0.548 11.006 4.645 1.00 0.00 H
|
||||
HETATM 534 HC LIG 89 0.970 10.944 2.738 1.00 0.00 H
|
||||
HETATM 535 YC LIG 90 -5.639 9.059 4.221 1.00 0.00 C
|
||||
HETATM 536 CT LIG 90 -4.565 8.845 3.225 1.00 0.00 C
|
||||
HETATM 537 YN LIG 90 -6.453 9.175 5.007 1.00 0.00 N
|
||||
HETATM 538 HC LIG 90 -4.996 8.479 2.277 1.00 0.00 H
|
||||
HETATM 539 HC LIG 90 -3.949 9.770 3.087 1.00 0.00 H
|
||||
HETATM 540 HC LIG 90 -3.938 8.000 3.538 1.00 0.00 H
|
||||
HETATM 541 YC LIG 91 -2.784 10.634 -4.164 1.00 0.00 C
|
||||
HETATM 542 CT LIG 91 -4.011 9.977 -3.676 1.00 0.00 C
|
||||
HETATM 543 YN LIG 91 -1.758 11.086 -4.499 1.00 0.00 N
|
||||
HETATM 544 HC LIG 91 -4.175 10.141 -2.618 1.00 0.00 H
|
||||
HETATM 545 HC LIG 91 -4.839 10.493 -4.245 1.00 0.00 H
|
||||
HETATM 546 HC LIG 91 -4.044 8.970 -4.060 1.00 0.00 H
|
||||
HETATM 547 YC LIG 92 2.868 9.915 -3.407 1.00 0.00 C
|
||||
HETATM 548 CT LIG 92 1.756 9.585 -2.523 1.00 0.00 C
|
||||
HETATM 549 YN LIG 92 3.720 10.181 -4.152 1.00 0.00 N
|
||||
HETATM 550 HC LIG 92 1.722 10.032 -1.556 1.00 0.00 H
|
||||
HETATM 551 HC LIG 92 0.841 10.054 -2.986 1.00 0.00 H
|
||||
HETATM 552 HC LIG 92 1.694 8.470 -2.489 1.00 0.00 H
|
||||
HETATM 553 YC LIG 93 8.000 9.924 -1.617 1.00 0.00 C
|
||||
HETATM 554 CT LIG 93 9.408 10.115 -1.848 1.00 0.00 C
|
||||
HETATM 555 YN LIG 93 6.856 9.801 -1.495 1.00 0.00 N
|
||||
HETATM 556 HC LIG 93 9.735 11.147 -1.526 1.00 0.00 H
|
||||
HETATM 557 HC LIG 93 10.081 9.278 -1.513 1.00 0.00 H
|
||||
HETATM 558 HC LIG 93 9.566 10.125 -2.896 1.00 0.00 H
|
||||
HETATM 559 YC LIG 94 -2.425 10.258 6.448 1.00 0.00 C
|
||||
HETATM 560 CT LIG 94 -2.254 11.434 7.287 1.00 0.00 C
|
||||
HETATM 561 YN LIG 94 -2.600 9.395 5.686 1.00 0.00 N
|
||||
HETATM 562 HC LIG 94 -2.494 12.309 6.620 1.00 0.00 H
|
||||
HETATM 563 HC LIG 94 -2.903 11.555 8.154 1.00 0.00 H
|
||||
HETATM 564 HC LIG 94 -1.165 11.547 7.631 1.00 0.00 H
|
||||
HETATM 565 YC LIG 95 -3.253 8.348 -0.735 1.00 0.00 C
|
||||
HETATM 566 CT LIG 95 -1.964 9.002 -0.556 1.00 0.00 C
|
||||
HETATM 567 YN LIG 95 -4.238 7.770 -0.820 1.00 0.00 N
|
||||
HETATM 568 HC LIG 95 -2.296 10.014 -0.391 1.00 0.00 H
|
||||
HETATM 569 HC LIG 95 -1.423 8.569 0.314 1.00 0.00 H
|
||||
HETATM 570 HC LIG 95 -1.430 8.991 -1.481 1.00 0.00 H
|
||||
HETATM 571 YC LIG 96 10.779 -8.977 -7.152 1.00 0.00 C
|
||||
HETATM 572 CT LIG 96 9.571 -9.207 -7.907 1.00 0.00 C
|
||||
HETATM 573 YN LIG 96 11.775 -8.768 -6.556 1.00 0.00 N
|
||||
HETATM 574 HC LIG 96 8.785 -8.407 -7.772 1.00 0.00 H
|
||||
HETATM 575 HC LIG 96 9.831 -9.235 -8.957 1.00 0.00 H
|
||||
HETATM 576 HC LIG 96 9.061 -10.196 -7.622 1.00 0.00 H
|
||||
HETATM 577 YC LIG 97 8.481 -9.831 2.715 1.00 0.00 C
|
||||
HETATM 578 CT LIG 97 9.124 -10.682 3.711 1.00 0.00 C
|
||||
HETATM 579 YN LIG 97 7.963 -9.210 1.914 1.00 0.00 N
|
||||
HETATM 580 HC LIG 97 8.492 -11.473 4.124 1.00 0.00 H
|
||||
HETATM 581 HC LIG 97 10.144 -11.078 3.428 1.00 0.00 H
|
||||
HETATM 582 HC LIG 97 9.303 -10.142 4.715 1.00 0.00 H
|
||||
HETATM 583 YC LIG 98 10.779 -8.977 9.148 1.00 0.00 C
|
||||
HETATM 584 CT LIG 98 9.571 -9.207 8.393 1.00 0.00 C
|
||||
HETATM 585 YN LIG 98 11.775 -8.768 9.744 1.00 0.00 N
|
||||
HETATM 586 HC LIG 98 8.785 -8.407 8.528 1.00 0.00 H
|
||||
HETATM 587 HC LIG 98 9.831 -9.235 7.343 1.00 0.00 H
|
||||
HETATM 588 HC LIG 98 9.061 -10.196 8.678 1.00 0.00 H
|
||||
HETATM 589 YC LIG 99 10.707 1.862 -10.595 1.00 0.00 C
|
||||
HETATM 590 CT LIG 99 12.165 1.638 -10.504 1.00 0.00 C
|
||||
HETATM 591 YN LIG 99 9.565 2.027 -10.705 1.00 0.00 N
|
||||
HETATM 592 HC LIG 99 12.681 2.524 -10.923 1.00 0.00 H
|
||||
HETATM 593 HC LIG 99 12.492 1.554 -9.491 1.00 0.00 H
|
||||
HETATM 594 HC LIG 99 12.482 0.801 -11.140 1.00 0.00 H
|
||||
HETATM 595 YC LIG 100 9.484 -2.469 -10.808 1.00 0.00 C
|
||||
HETATM 596 CT LIG 100 10.751 -2.771 -10.184 1.00 0.00 C
|
||||
HETATM 597 YN LIG 100 8.444 -2.218 -11.276 1.00 0.00 N
|
||||
HETATM 598 HC LIG 100 11.512 -3.265 -10.894 1.00 0.00 H
|
||||
HETATM 599 HC LIG 100 11.290 -1.879 -9.908 1.00 0.00 H
|
||||
HETATM 600 HC LIG 100 10.505 -3.451 -9.289 1.00 0.00 H
|
||||
HETATM 601 YC LIG 101 10.661 -7.241 4.221 1.00 0.00 C
|
||||
HETATM 602 CT LIG 101 11.735 -7.455 3.225 1.00 0.00 C
|
||||
HETATM 603 YN LIG 101 9.847 -7.125 5.007 1.00 0.00 N
|
||||
HETATM 604 HC LIG 101 11.304 -7.821 2.277 1.00 0.00 H
|
||||
HETATM 605 HC LIG 101 12.351 -6.530 3.087 1.00 0.00 H
|
||||
HETATM 606 HC LIG 101 12.362 -8.300 3.538 1.00 0.00 H
|
||||
HETATM 607 YC LIG 102 10.384 1.405 0.128 1.00 0.00 C
|
||||
HETATM 608 CT LIG 102 10.993 2.229 1.148 1.00 0.00 C
|
||||
HETATM 609 YN LIG 102 9.806 0.806 -0.677 1.00 0.00 N
|
||||
HETATM 610 HC LIG 102 11.170 1.569 2.054 1.00 0.00 H
|
||||
HETATM 611 HC LIG 102 12.008 2.608 0.856 1.00 0.00 H
|
||||
HETATM 612 HC LIG 102 10.403 3.108 1.261 1.00 0.00 H
|
||||
HETATM 613 YC LIG 103 10.818 -2.510 -6.205 1.00 0.00 C
|
||||
HETATM 614 CT LIG 103 9.956 -1.433 -6.639 1.00 0.00 C
|
||||
HETATM 615 YN LIG 103 11.500 -3.332 -5.868 1.00 0.00 N
|
||||
HETATM 616 HC LIG 103 9.011 -1.780 -7.005 1.00 0.00 H
|
||||
HETATM 617 HC LIG 103 9.850 -0.693 -5.836 1.00 0.00 H
|
||||
HETATM 618 HC LIG 103 10.411 -0.848 -7.486 1.00 0.00 H
|
||||
HETATM 619 YC LIG 104 10.779 7.323 -7.152 1.00 0.00 C
|
||||
HETATM 620 CT LIG 104 9.571 7.093 -7.907 1.00 0.00 C
|
||||
HETATM 621 YN LIG 104 11.775 7.532 -6.556 1.00 0.00 N
|
||||
HETATM 622 HC LIG 104 8.785 7.893 -7.772 1.00 0.00 H
|
||||
HETATM 623 HC LIG 104 9.831 7.065 -8.957 1.00 0.00 H
|
||||
HETATM 624 HC LIG 104 9.061 6.104 -7.622 1.00 0.00 H
|
||||
HETATM 625 YC LIG 105 8.481 6.469 2.715 1.00 0.00 C
|
||||
HETATM 626 CT LIG 105 9.124 5.618 3.711 1.00 0.00 C
|
||||
HETATM 627 YN LIG 105 7.963 7.090 1.914 1.00 0.00 N
|
||||
HETATM 628 HC LIG 105 8.492 4.827 4.124 1.00 0.00 H
|
||||
HETATM 629 HC LIG 105 10.144 5.222 3.428 1.00 0.00 H
|
||||
HETATM 630 HC LIG 105 9.303 6.158 4.715 1.00 0.00 H
|
||||
HETATM 631 YC LIG 106 10.121 2.252 -5.562 1.00 0.00 C
|
||||
HETATM 632 CT LIG 106 10.096 2.344 -7.034 1.00 0.00 C
|
||||
HETATM 633 YN LIG 106 10.163 2.164 -4.405 1.00 0.00 N
|
||||
HETATM 634 HC LIG 106 10.757 3.197 -7.347 1.00 0.00 H
|
||||
HETATM 635 HC LIG 106 10.543 1.359 -7.405 1.00 0.00 H
|
||||
HETATM 636 HC LIG 106 8.968 2.416 -7.275 1.00 0.00 H
|
||||
HETATM 637 YC LIG 107 10.707 1.862 5.705 1.00 0.00 C
|
||||
HETATM 638 CT LIG 107 12.165 1.638 5.796 1.00 0.00 C
|
||||
HETATM 639 YN LIG 107 9.565 2.027 5.595 1.00 0.00 N
|
||||
HETATM 640 HC LIG 107 12.681 2.524 5.377 1.00 0.00 H
|
||||
HETATM 641 HC LIG 107 12.492 1.554 6.809 1.00 0.00 H
|
||||
HETATM 642 HC LIG 107 12.482 0.801 5.160 1.00 0.00 H
|
||||
HETATM 643 YC LIG 108 9.484 -2.469 5.492 1.00 0.00 C
|
||||
HETATM 644 CT LIG 108 10.751 -2.771 6.116 1.00 0.00 C
|
||||
HETATM 645 YN LIG 108 8.444 -2.218 5.024 1.00 0.00 N
|
||||
HETATM 646 HC LIG 108 11.512 -3.265 5.406 1.00 0.00 H
|
||||
HETATM 647 HC LIG 108 11.290 -1.879 6.392 1.00 0.00 H
|
||||
HETATM 648 HC LIG 108 10.505 -3.451 7.011 1.00 0.00 H
|
||||
HETATM 649 YC LIG 109 10.818 -2.510 10.095 1.00 0.00 C
|
||||
HETATM 650 CT LIG 109 9.956 -1.433 9.661 1.00 0.00 C
|
||||
HETATM 651 YN LIG 109 11.500 -3.332 10.432 1.00 0.00 N
|
||||
HETATM 652 HC LIG 109 9.011 -1.780 9.295 1.00 0.00 H
|
||||
HETATM 653 HC LIG 109 9.850 -0.693 10.464 1.00 0.00 H
|
||||
HETATM 654 HC LIG 109 10.411 -0.848 8.814 1.00 0.00 H
|
||||
HETATM 655 YC LIG 110 10.779 7.323 9.148 1.00 0.00 C
|
||||
HETATM 656 CT LIG 110 9.571 7.093 8.393 1.00 0.00 C
|
||||
HETATM 657 YN LIG 110 11.775 7.532 9.744 1.00 0.00 N
|
||||
HETATM 658 HC LIG 110 8.785 7.893 8.528 1.00 0.00 H
|
||||
HETATM 659 HC LIG 110 9.831 7.065 7.343 1.00 0.00 H
|
||||
HETATM 660 HC LIG 110 9.061 6.104 8.678 1.00 0.00 H
|
||||
HETATM 661 YC LIG 111 10.121 2.252 10.738 1.00 0.00 C
|
||||
HETATM 662 CT LIG 111 10.096 2.344 9.266 1.00 0.00 C
|
||||
HETATM 663 YN LIG 111 10.163 2.164 11.895 1.00 0.00 N
|
||||
HETATM 664 HC LIG 111 10.757 3.197 8.953 1.00 0.00 H
|
||||
HETATM 665 HC LIG 111 10.543 1.359 8.895 1.00 0.00 H
|
||||
HETATM 666 HC LIG 111 8.968 2.416 9.025 1.00 0.00 H
|
||||
HETATM 667 YC LIG 112 10.661 9.059 4.221 1.00 0.00 C
|
||||
HETATM 668 CT LIG 112 11.735 8.845 3.225 1.00 0.00 C
|
||||
HETATM 669 YN LIG 112 9.847 9.175 5.007 1.00 0.00 N
|
||||
HETATM 670 HC LIG 112 11.304 8.479 2.277 1.00 0.00 H
|
||||
HETATM 671 HC LIG 112 12.351 9.770 3.087 1.00 0.00 H
|
||||
HETATM 672 HC LIG 112 12.362 8.000 3.538 1.00 0.00 H
|
||||
END
|
||||
76
tests/Fist/regtest/acn.pot
Normal file
76
tests/Fist/regtest/acn.pot
Normal file
|
|
@ -0,0 +1,76 @@
|
|||
*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<<
|
||||
*>>>>>>> Generated on :: 20041205 232934.884 +0100 by :: teo <<<<<<<
|
||||
*>>>>>>> Teddy <<<<<<<
|
||||
*>>>>>>> Leap Title :: H2PO <<<<<<<
|
||||
*>>>>>>> Send all comments related to the FFs conversion to <<<<<<<
|
||||
*>>>>>>> teodoro.laino@gmail.com <<<<<<<
|
||||
|
||||
BONDS
|
||||
!
|
||||
!V(bond) = Kb(b - b0)**2
|
||||
!
|
||||
!Kb: kcal/mole/A**2
|
||||
!b0: A
|
||||
!
|
||||
!atom type Kb b0
|
||||
!
|
||||
HC CT 340.0 1.109
|
||||
CT YC 400.0 1.458
|
||||
YC YN 600.0 1.150
|
||||
|
||||
ANGLES
|
||||
!
|
||||
!V(angle) = Ktheta(Theta - Theta0)**2
|
||||
!
|
||||
!V(Urey-Bradley) = Kub(S - S0)**2
|
||||
!
|
||||
!Ktheta: kcal/mole/rad**2
|
||||
!Theta0: degrees
|
||||
!Kub: kcal/mole/A**2 (Urey-Bradley)
|
||||
!S0: A
|
||||
!
|
||||
!atom types Ktheta Theta0 Kub S0
|
||||
!
|
||||
CT YC YN 80.0 180.0
|
||||
HC CT YC 35.0 110.0
|
||||
HC CT HC 35.0 109.5
|
||||
|
||||
DIHEDRALS
|
||||
!
|
||||
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
|
||||
!
|
||||
!Kchi: kcal/mole
|
||||
!n: multiplicity
|
||||
!delta: degrees
|
||||
!
|
||||
!atom types Kchi n delta
|
||||
!
|
||||
YN YC CT HC 0.0 1 0.0
|
||||
|
||||
IMPROPER
|
||||
!
|
||||
!V(improper) = Kpsi(psi - psi0)**2
|
||||
!
|
||||
!Kpsi: kcal/mole/rad**2
|
||||
!psi0: degrees
|
||||
!note that the second column of numbers (0) is ignored
|
||||
!
|
||||
!atom types Kpsi psi0
|
||||
!
|
||||
|
||||
NONBONDED
|
||||
!
|
||||
!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
|
||||
!
|
||||
!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j)
|
||||
!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j
|
||||
!
|
||||
!atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4
|
||||
!
|
||||
YC 0.0 0.0860 1.908
|
||||
YN 0.0 0.1700 1.824
|
||||
CT 0.0 0.1094 1.908
|
||||
HC 0.0 0.0220 1.487
|
||||
|
||||
END
|
||||
|
||||
|
|
@ -1 +1 @@
|
|||
rm -f *.crd *.ener *.restart *.vel HESSIAN bfgs.data *.xyz *.bak
|
||||
rm -f *.crd *.ener *.restart *.vel HESSIAN bfgs.data *.xyz *.bak topology_dump.*
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue