[gmx-users] NAPDH hopeless
Sergio Manzetti
sergio.manzetti at bio.uio.no
Tue Apr 1 16:44:00 CEST 2003
Its hopeless to use the existing force field data for two reasons: the
original NADPH PDB file (from a crystal structure) lacks 4 hydrogens
(acccording to pdb2gmx). Building a PDB of NADPH from scratch presents an
impossible challenge, where the oritentation of the NADP molecule has to be
finetuned with the amino acids around it for crucial H.bond network. This
is not reproducible with the Prodreg server, after generating the topology
and cuting and pasting it in the protein topology....
I tried to go without the 4 hydrogensm but the NADPH molecule exploded in
fron of my eyes in ngmx.
I am out of options. This is too tricky, is there a way gromacs can be made
better to recognize such molecules adn prevent these molecular explosions?
Attached a PDB file illustrating the NADP and its neighbours
Sergio
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COMPND ?
REMARK File generated by Swiss-PdbViewer 3.70b0
REMARK http://www.expasy.org/spdbv/
CRYST1 54.900 69.800 145.500 90.00 90.00 90.00 P 21 21 21 8
ATOM 1 N ILE A 10 6.672 28.134 -16.304 1.00 99.99
ATOM 2 CA ILE A 10 6.231 26.732 -16.546 1.00 99.99
ATOM 3 C ILE A 10 4.873 26.433 -15.876 1.00 99.99
ATOM 4 O ILE A 10 4.058 25.683 -16.412 1.00 99.99
ATOM 5 CB ILE A 10 7.279 25.699 -16.048 1.00 99.99
ATOM 6 CG1 ILE A 10 8.642 25.850 -16.725 1.00 99.99
ATOM 7 CG2 ILE A 10 6.860 24.239 -16.276 1.00 99.99
ATOM 8 CD1 ILE A 10 9.578 26.822 -16.017 1.00 99.99
ATOM 9 N GLY A 11 4.714 26.999 -14.675 1.00 99.99
ATOM 10 CA GLY A 11 3.534 26.751 -13.836 1.00 99.99
ATOM 11 C GLY A 11 2.456 27.825 -13.978 1.00 99.99
ATOM 12 O GLY A 11 2.722 28.942 -14.420 1.00 99.99
ATOM 13 N SER A 12 1.400 27.548 -13.227 1.00 99.99
ATOM 14 CA SER A 12 0.102 28.238 -13.343 1.00 99.99
ATOM 15 C SER A 12 -0.405 28.644 -11.955 1.00 99.99
ATOM 16 O SER A 12 -0.147 27.952 -10.969 1.00 99.99
ATOM 17 CB SER A 12 -0.936 27.293 -13.961 1.00 99.99
ATOM 18 OG SER A 12 -0.448 26.706 -15.172 1.00 99.99
ATOM 19 N GLY A 13 -1.116 29.776 -11.918 1.00 50.00
ATOM 20 CA GLY A 13 -1.776 30.261 -10.687 1.00 50.00
ATOM 21 C GLY A 13 -1.213 31.599 -10.190 1.00 50.00
ATOM 22 O GLY A 13 -0.415 32.239 -10.871 1.00 50.00
ATOM 23 N ASP A 14 -1.464 31.868 -8.910 1.00 50.00
ATOM 24 CA ASP A 14 -1.172 33.178 -8.281 1.00 50.00
ATOM 25 C ASP A 14 0.298 33.631 -8.330 1.00 50.00
ATOM 26 O ASP A 14 0.567 34.734 -8.798 1.00 50.00
ATOM 27 CB ASP A 14 -1.697 33.232 -6.842 1.00 50.00
ATOM 28 CG ASP A 14 -3.215 33.050 -6.771 1.00 50.00
ATOM 29 OD1 ASP A 14 -3.612 31.864 -6.747 1.00 50.00
ATOM 30 OD2 ASP A 14 -3.930 34.070 -6.821 1.00 50.00
ATOM 31 N PHE A 15 1.236 32.731 -8.024 1.00 50.00
ATOM 32 CA PHE A 15 2.682 33.031 -8.114 1.00 50.00
ATOM 33 C PHE A 15 3.121 33.384 -9.549 1.00 50.00
ATOM 34 O PHE A 15 3.631 34.478 -9.793 1.00 50.00
ATOM 35 CB PHE A 15 3.496 31.858 -7.547 1.00 50.00
ATOM 36 CG PHE A 15 5.001 32.146 -7.543 1.00 50.00
ATOM 37 CD1 PHE A 15 5.506 33.228 -6.830 1.00 50.00
ATOM 38 CD2 PHE A 15 5.833 31.436 -8.400 1.00 50.00
ATOM 39 CE1 PHE A 15 6.828 33.617 -6.998 1.00 50.00
ATOM 40 CE2 PHE A 15 7.155 31.825 -8.567 1.00 50.00
ATOM 41 CZ PHE A 15 7.652 32.918 -7.869 1.00 50.00
ATOM 42 N ALA A 16 2.719 32.537 -10.498 1.00 50.00
ATOM 43 CA ALA A 16 2.937 32.762 -11.941 1.00 50.00
ATOM 44 C ALA A 16 2.298 34.076 -12.422 1.00 50.00
ATOM 45 O ALA A 16 3.005 34.929 -12.953 1.00 50.00
ATOM 46 CB ALA A 16 2.369 31.585 -12.737 1.00 50.00
ATOM 47 N GLY A 33 3.616 29.207 -19.557 1.00 50.00
ATOM 48 CA GLY A 33 3.702 27.788 -19.938 1.00 50.00
ATOM 49 C GLY A 33 2.577 26.967 -19.300 1.00 50.00
ATOM 50 O GLY A 33 2.070 27.268 -18.220 1.00 50.00
ATOM 51 N SER A 34 2.131 26.005 -20.098 1.00 50.00
ATOM 52 CA SER A 34 1.084 25.021 -19.754 1.00 50.00
ATOM 53 C SER A 34 1.100 23.912 -20.810 1.00 50.00
ATOM 54 O SER A 34 1.438 24.152 -21.968 1.00 50.00
ATOM 55 CB SER A 34 -0.312 25.656 -19.743 1.00 99.99
ATOM 56 OG SER A 34 -1.292 24.691 -19.337 1.00 99.99
ATOM 57 N ARG A 35 0.664 22.736 -20.368 1.00 50.00
ATOM 58 CA ARG A 35 0.545 21.500 -21.170 1.00 50.00
ATOM 59 C ARG A 35 -0.144 21.674 -22.538 1.00 50.00
ATOM 60 O ARG A 35 0.322 21.120 -23.531 1.00 50.00
ATOM 61 CB ARG A 35 -0.169 20.447 -20.311 1.00 99.99
ATOM 62 CG ARG A 35 0.757 19.928 -19.201 1.00 99.99
ATOM 63 CD ARG A 35 0.061 19.040 -18.163 1.00 99.99
ATOM 64 NE ARG A 35 -0.575 19.848 -17.103 1.00 99.99
ATOM 65 CZ ARG A 35 -1.182 19.383 -16.005 1.00 99.99
ATOM 66 NH1 ARG A 35 -1.222 18.091 -15.707 1.00 99.99
ATOM 67 NH2 ARG A 35 -1.860 20.207 -15.219 1.00 99.99
ATOM 68 N PHE A 39 -4.706 26.744 -23.816 1.00 50.00
ATOM 69 CA PHE A 39 -4.957 27.079 -22.394 1.00 50.00
ATOM 70 C PHE A 39 -4.006 28.185 -21.903 1.00 50.00
ATOM 71 O PHE A 39 -4.437 29.182 -21.328 1.00 50.00
ATOM 72 CB PHE A 39 -4.852 25.833 -21.503 1.00 50.00
ATOM 73 CG PHE A 39 -5.164 26.164 -20.037 1.00 50.00
ATOM 74 CD1 PHE A 39 -6.482 26.220 -19.600 1.00 50.00
ATOM 75 CD2 PHE A 39 -4.139 26.568 -19.188 1.00 50.00
ATOM 76 CE1 PHE A 39 -6.773 26.695 -18.326 1.00 50.00
ATOM 77 CE2 PHE A 39 -4.427 27.043 -17.916 1.00 50.00
ATOM 78 CZ PHE A 39 -5.746 27.108 -17.484 1.00 50.00
ATOM 79 N VAL A 65 9.909 27.680 -12.387 1.00 50.00
ATOM 80 CA VAL A 65 9.142 26.445 -12.091 1.00 50.00
ATOM 81 C VAL A 65 7.967 26.622 -11.102 1.00 50.00
ATOM 82 O VAL A 65 7.843 25.943 -10.083 1.00 50.00
ATOM 83 CB VAL A 65 10.067 25.264 -11.719 1.00 50.00
ATOM 84 CG1 VAL A 65 11.056 24.941 -12.844 1.00 50.00
ATOM 85 CG2 VAL A 65 10.798 25.453 -10.388 1.00 50.00
ATOM 86 N ALA A 66 7.016 27.450 -11.524 1.00 50.00
ATOM 87 CA ALA A 66 5.786 27.789 -10.775 1.00 50.00
ATOM 88 C ALA A 66 4.711 26.673 -10.700 1.00 50.00
ATOM 89 O ALA A 66 3.508 26.938 -10.642 1.00 50.00
ATOM 90 CB ALA A 66 5.241 29.088 -11.385 1.00 50.00
ATOM 91 N ILE A 67 5.156 25.420 -10.601 1.00 99.99
ATOM 92 CA ILE A 67 4.247 24.251 -10.568 1.00 99.99
ATOM 93 C ILE A 67 4.033 23.740 -9.137 1.00 99.99
ATOM 94 O ILE A 67 4.982 23.525 -8.384 1.00 99.99
ATOM 95 CB ILE A 67 4.630 23.057 -11.480 1.00 99.99
ATOM 96 CG1 ILE A 67 5.924 22.291 -11.138 1.00 99.99
ATOM 97 CG2 ILE A 67 4.512 23.416 -12.965 1.00 99.99
ATOM 98 CD1 ILE A 67 7.244 23.046 -11.315 1.00 99.99
ATOM 99 N HIS A 68 2.772 23.426 -8.858 1.00 99.99
ATOM 100 CA HIS A 68 2.331 22.816 -7.589 1.00 99.99
ATOM 101 C HIS A 68 2.783 21.346 -7.487 1.00 99.99
ATOM 102 O HIS A 68 2.104 20.441 -7.962 1.00 99.99
ATOM 103 CB HIS A 68 0.803 22.969 -7.501 1.00 99.99
ATOM 104 CG HIS A 68 0.172 22.212 -6.326 1.00 99.99
ATOM 105 ND1 HIS A 68 -0.265 20.956 -6.366 1.00 99.99
ATOM 106 CD2 HIS A 68 0.048 22.652 -5.077 1.00 99.99
ATOM 107 CE1 HIS A 68 -0.655 20.615 -5.143 1.00 99.99
ATOM 108 NE2 HIS A 68 -0.457 21.663 -4.347 1.00 99.99
ATOM 109 N ARG A 69 4.035 21.167 -7.070 1.00 99.99
ATOM 110 CA ARG A 69 4.688 19.861 -6.805 1.00 99.99
ATOM 111 C ARG A 69 4.681 18.844 -7.976 1.00 99.99
ATOM 112 O ARG A 69 5.187 17.732 -7.821 1.00 99.99
ATOM 113 CB ARG A 69 4.050 19.281 -5.531 1.00 99.99
ATOM 114 CG ARG A 69 4.967 18.353 -4.732 1.00 99.99
ATOM 115 CD ARG A 69 4.298 17.984 -3.408 1.00 99.99
ATOM 116 NE ARG A 69 5.204 17.161 -2.586 1.00 99.99
ATOM 117 CZ ARG A 69 5.015 16.806 -1.312 1.00 99.99
ATOM 118 NH1 ARG A 69 3.933 17.159 -0.628 1.00 99.99
ATOM 119 NH2 ARG A 69 5.915 16.062 -0.686 1.00 99.99
ATOM 120 N GLU A 70 4.452 19.336 -9.198 1.00 99.99
ATOM 121 CA GLU A 70 4.372 18.502 -10.431 1.00 99.99
ATOM 122 C GLU A 70 5.763 18.284 -11.062 1.00 99.99
ATOM 123 O GLU A 70 5.926 17.896 -12.219 1.00 99.99
ATOM 124 CB GLU A 70 3.434 19.142 -11.471 1.00 99.99
ATOM 125 CG GLU A 70 2.076 19.661 -10.968 1.00 99.99
ATOM 126 CD GLU A 70 1.215 18.728 -10.095 1.00 99.99
ATOM 127 OE1 GLU A 70 1.605 17.560 -9.878 1.00 99.99
ATOM 128 OE2 GLU A 70 0.182 19.243 -9.611 1.00 99.99
ATOM 129 N HIS A 71 6.709 18.186 -10.141 1.00 50.00
ATOM 130 CA HIS A 71 8.073 18.679 -10.332 1.00 50.00
ATOM 131 C HIS A 71 9.039 17.798 -11.145 1.00 50.00
ATOM 132 O HIS A 71 9.295 18.071 -12.314 1.00 50.00
ATOM 133 CB HIS A 71 8.597 19.099 -8.951 1.00 50.00
ATOM 134 CG HIS A 71 9.687 20.144 -9.149 1.00 50.00
ATOM 135 ND1 HIS A 71 9.452 21.417 -9.459 1.00 50.00
ATOM 136 CD2 HIS A 71 10.904 19.843 -9.577 1.00 50.00
ATOM 137 CE1 HIS A 71 10.478 21.863 -10.174 1.00 50.00
ATOM 138 NE2 HIS A 71 11.377 20.891 -10.229 1.00 50.00
ATOM 139 N SER A 74 8.187 16.704 -14.730 1.00 50.00
ATOM 140 CA SER A 74 8.148 17.793 -15.731 1.00 50.00
ATOM 141 C SER A 74 9.554 18.270 -16.114 1.00 50.00
ATOM 142 O SER A 74 9.875 18.263 -17.300 1.00 50.00
ATOM 143 CB SER A 74 7.271 18.981 -15.309 1.00 50.00
ATOM 144 OG SER A 74 7.766 19.617 -14.129 1.00 50.00
ATOM 145 N VAL A 90 11.341 27.287 -7.000 1.00 50.00
ATOM 146 CA VAL A 90 10.445 27.804 -5.935 1.00 50.00
ATOM 147 C VAL A 90 9.854 26.736 -4.987 1.00 50.00
ATOM 148 O VAL A 90 9.336 27.070 -3.926 1.00 50.00
ATOM 149 CB VAL A 90 9.277 28.642 -6.506 1.00 50.00
ATOM 150 CG1 VAL A 90 9.782 29.924 -7.160 1.00 50.00
ATOM 151 CG2 VAL A 90 8.385 27.886 -7.500 1.00 50.00
ATOM 152 N SER A 91 9.743 25.505 -5.489 1.00 50.00
ATOM 153 CA SER A 91 9.087 24.375 -4.794 1.00 50.00
ATOM 154 C SER A 91 9.756 24.019 -3.454 1.00 50.00
ATOM 155 O SER A 91 10.944 24.246 -3.230 1.00 50.00
ATOM 156 CB SER A 91 9.039 23.105 -5.667 1.00 50.00
ATOM 157 OG SER A 91 9.334 23.329 -7.057 1.00 50.00
ATOM 158 N ASN A 92 8.959 23.461 -2.551 1.00 99.99
ATOM 159 CA ASN A 92 9.474 22.941 -1.271 1.00 99.99
ATOM 160 C ASN A 92 9.279 21.425 -1.195 1.00 99.99
ATOM 161 O ASN A 92 8.177 20.911 -1.393 1.00 99.99
ATOM 162 CB ASN A 92 8.775 23.625 -0.088 1.00 99.99
ATOM 163 CG ASN A 92 8.935 25.151 -0.068 1.00 99.99
ATOM 164 OD1 ASN A 92 7.981 25.885 0.139 1.00 99.99
ATOM 165 ND2 ASN A 92 10.081 25.661 -0.459 1.00 99.99
ATOM 166 N PHE A 120 12.566 32.553 -4.432 1.00 50.00
ATOM 167 CA PHE A 120 11.109 32.839 -4.411 1.00 50.00
ATOM 168 C PHE A 120 10.202 31.773 -3.753 1.00 50.00
ATOM 169 O PHE A 120 8.991 31.748 -3.961 1.00 50.00
ATOM 170 CB PHE A 120 10.603 33.167 -5.827 1.00 50.00
ATOM 171 CG PHE A 120 11.335 34.303 -6.546 1.00 50.00
ATOM 172 CD1 PHE A 120 12.464 34.018 -7.309 1.00 50.00
ATOM 173 CD2 PHE A 120 10.760 35.566 -6.617 1.00 50.00
ATOM 174 CE1 PHE A 120 13.002 34.977 -8.154 1.00 50.00
ATOM 175 CE2 PHE A 120 11.300 36.529 -7.460 1.00 50.00
ATOM 176 CZ PHE A 120 12.418 36.234 -8.234 1.00 50.00
ATOM 177 N ASN A 121 10.793 30.922 -2.914 1.00 50.00
ATOM 178 CA ASN A 121 10.043 29.996 -2.028 1.00 50.00
ATOM 179 C ASN A 121 9.157 30.721 -0.996 1.00 50.00
ATOM 180 O ASN A 121 7.969 30.441 -0.847 1.00 50.00
ATOM 181 CB ASN A 121 11.031 29.113 -1.252 1.00 50.00
ATOM 182 CG ASN A 121 11.961 28.321 -2.169 1.00 50.00
ATOM 183 OD1 ASN A 121 11.766 27.150 -2.445 1.00 50.00
ATOM 184 ND2 ASN A 121 13.096 28.897 -2.505 1.00 50.00
ATOM 185 N VAL A 122 9.706 31.811 -0.468 1.00 50.00
ATOM 186 CA VAL A 122 9.182 32.521 0.718 1.00 50.00
ATOM 187 C VAL A 122 8.180 33.649 0.396 1.00 50.00
ATOM 188 O VAL A 122 8.196 34.716 1.009 1.00 50.00
ATOM 189 CB VAL A 122 10.345 32.997 1.622 1.00 50.00
ATOM 190 CG1 VAL A 122 11.087 31.798 2.221 1.00 50.00
ATOM 191 CG2 VAL A 122 11.344 33.920 0.909 1.00 50.00
ATOM 192 N VAL A 123 7.258 33.352 -0.515 1.00 50.00
ATOM 193 CA VAL A 123 6.296 34.359 -1.001 1.00 50.00
ATOM 194 C VAL A 123 4.822 33.908 -0.957 1.00 50.00
ATOM 195 O VAL A 123 4.440 32.863 -1.487 1.00 50.00
ATOM 196 CB VAL A 123 6.778 34.867 -2.375 1.00 50.00
ATOM 197 CG1 VAL A 123 6.663 33.839 -3.505 1.00 50.00
ATOM 198 CG2 VAL A 123 6.114 36.192 -2.738 1.00 50.00
ATOM 199 N SER A 124 4.005 34.742 -0.316 1.00 50.00
ATOM 200 CA SER A 124 2.535 34.571 -0.277 1.00 50.00
ATOM 201 C SER A 124 1.903 34.850 -1.647 1.00 50.00
ATOM 202 O SER A 124 1.592 35.988 -2.008 1.00 50.00
ATOM 203 CB SER A 124 1.892 35.453 0.799 1.00 50.00
ATOM 204 OG SER A 124 2.292 35.004 2.094 1.00 50.00
ATOM 205 N ALA A 125 1.729 33.759 -2.387 1.00 50.00
ATOM 206 CA ALA A 125 1.219 33.756 -3.775 1.00 50.00
ATOM 207 C ALA A 125 -0.020 34.629 -4.046 1.00 50.00
ATOM 208 O ALA A 125 0.008 35.435 -4.974 1.00 50.00
ATOM 209 CB ALA A 125 0.961 32.309 -4.210 1.00 50.00
ATOM 210 N TRP A 126 -1.053 34.513 -3.207 1.00 50.00
ATOM 211 CA TRP A 126 -2.291 35.311 -3.354 1.00 50.00
ATOM 212 C TRP A 126 -2.034 36.821 -3.177 1.00 50.00
ATOM 213 O TRP A 126 -2.340 37.613 -4.062 1.00 50.00
ATOM 214 CB TRP A 126 -3.389 34.804 -2.403 1.00 50.00
ATOM 215 CG TRP A 126 -3.300 35.339 -0.966 1.00 50.00
ATOM 216 CD1 TRP A 126 -2.584 34.849 0.044 1.00 50.00
ATOM 217 CD2 TRP A 126 -3.861 36.533 -0.535 1.00 50.00
ATOM 218 NE1 TRP A 126 -2.662 35.681 1.085 1.00 50.00
ATOM 219 CE2 TRP A 126 -3.427 36.724 0.766 1.00 50.00
ATOM 220 CE3 TRP A 126 -4.626 37.503 -1.172 1.00 50.00
ATOM 221 CZ2 TRP A 126 -3.764 37.891 1.441 1.00 50.00
ATOM 222 CZ3 TRP A 126 -4.961 38.670 -0.498 1.00 50.00
ATOM 223 CH2 TRP A 126 -4.532 38.864 0.809 1.00 50.00
ATOM 224 N ARG A 181 6.506 28.838 7.923 1.00 50.00
ATOM 225 CA ARG A 181 5.454 29.875 7.878 1.00 50.00
ATOM 226 C ARG A 181 4.065 29.213 7.960 1.00 50.00
ATOM 227 O ARG A 181 3.142 29.763 8.556 1.00 50.00
ATOM 228 CB ARG A 181 5.624 30.691 6.587 1.00 50.00
ATOM 229 CG ARG A 181 4.589 31.815 6.433 1.00 50.00
ATOM 230 CD ARG A 181 4.842 32.727 5.226 1.00 50.00
ATOM 231 NE ARG A 181 4.880 31.977 3.956 1.00 50.00
ATOM 232 CZ ARG A 181 5.848 32.040 3.038 1.00 50.00
ATOM 233 NH1 ARG A 181 6.882 32.859 3.173 1.00 50.00
ATOM 234 NH2 ARG A 181 5.825 31.231 1.988 1.00 50.00
HETATM 235 AP NAD H 0 -0.447 25.643 -8.446 1.00 99.99
HETATM 236 AO1P NAD H 01 -1.129 24.591 -7.639 1.00 99.99
HETATM 237 AO2P NAD H 01 -1.120 26.899 -8.759 1.00 99.99
HETATM 238 AO5* NAD H 01 -0.046 24.899 -9.799 1.00 99.99
HETATM 239 AC5* NAD H 01 0.695 25.624 -10.788 1.00 99.99
HETATM 240 AC4* NAD H 01 0.540 24.891 -12.083 1.00 99.99
HETATM 241 AO4* NAD H 01 1.210 23.646 -12.115 1.00 99.99
HETATM 242 AC3* NAD H 01 -0.867 24.595 -12.459 1.00 99.99
HETATM 243 ?O3* NAD H 01 -1.552 25.782 -12.918 1.00 99.99
HETATM 244 AC2* NAD H 01 -0.726 23.590 -13.571 1.00 99.99
HETATM 245 AO2* NAD H 01 -0.569 24.236 -14.868 1.00 99.99
HETATM 246 AC1* NAD H 01 0.612 22.898 -13.204 1.00 99.99
HETATM 247 AN9 NAD H 01 0.471 21.499 -12.761 1.00 99.99
HETATM 248 AC8 NAD H 01 -0.344 20.978 -11.772 1.00 99.99
HETATM 249 AN7 NAD H 01 -0.233 19.688 -11.664 1.00 99.99
HETATM 250 AC5 NAD H 01 0.700 19.340 -12.631 1.00 99.99
HETATM 251 A?C6 NAD H 01 1.247 18.094 -13.041 1.00 99.99
HETATM 252 NAD H 01 0.883 16.953 -12.477 1.00 99.99
HETATM 253 AN6 NAD H 01 2.174 18.099 -14.046 1.00 99.99
HETATM 254 AN1 NAD H 01 2.555 19.254 -14.630 1.00 99.99
HETATM 255 AC2 NAD H 01 2.078 20.477 -14.314 1.00 99.99
HETATM 256 AN3 NAD H 01 1.147 20.432 -13.295 1.00 99.99
HETATM 257 AC4 NAD H 01 0.951 26.008 -7.812 1.00 99.99
HETATM 258 O3P NAD H 01 1.619 27.352 -7.264 1.00 99.99
HETATM 259 NP NAD H 01 1.622 28.385 -8.318 1.00 99.99
HETATM 260 N?O1 NAD H 01 0.914 27.646 -5.972 1.00 99.99
HETATM 261 NAD H 01 3.053 26.908 -6.818 1.00 99.99
HETATM 262 NO2P NAD H 01 3.990 26.538 -7.827 1.00 99.99
HETATM 263 NO5* NAD H 01 5.361 26.245 -7.228 1.00 99.99
HETATM 264 NC5* NAD H 01 5.882 27.400 -6.556 1.00 99.99
HETATM 265 NC4* NAD H 01 5.361 25.139 -6.167 1.00 99.99
HETATM 266 NO4* NAD H 01 6.546 24.351 -6.198 1.00 99.99
HETATM 267 NC3* NAD H 01 5.249 25.855 -4.835 1.00 99.99
HETATM 268 NO3* NAD H 01 5.862 25.172 -3.769 1.00 99.99
HETATM 269 N?C2 NAD H 01 5.987 27.177 -5.163 1.00 99.99
HETATM 270 NAD H 01 5.583 28.355 -4.413 1.00 99.99
HETATM 271 NO2* NAD H 01 4.198 28.600 -4.248 1.00 99.99
HETATM 272 NC1* NAD H 01 3.849 29.778 -3.515 1.00 99.99
HETATM 273 NN1 NAD H 01 2.461 30.125 -3.237 1.00 99.99
HETATM 274 NC2 NAD H 01 2.177 31.013 -2.407 1.00 99.99
HETATM 275 NC3 NAD H 01 1.435 29.468 -3.841 1.00 99.99
HETATM 276 NC7 NAD H 01 4.888 30.609 -3.032 1.00 99.99
HETATM 277 NO7 NAD H 01 6.213 30.340 -3.209 1.00 99.99
HETATM 278 NN7 NAD H 01 6.560 29.216 -3.895 1.00 99.99
HETATM 279 NC4 NAD H 01 -1.168 23.647 -16.242 1.00 99.99
HETATM 280 NC5 NAD H 01 -0.140 22.763 -16.895 1.00 99.99
HETATM 281 NC6 NAD H 01 -2.392 22.890 -15.782 1.00 99.99
HETATM 282 AP NAD H 01 -1.471 24.909 -16.968 1.00 99.99
CONECT 235 236 237 238 257
CONECT 238 239
CONECT 239 240
CONECT 240 241 242
CONECT 241 246
CONECT 242 243 244
CONECT 244 245 246
CONECT 245 279
CONECT 246 247
CONECT 247 248 256
CONECT 248 249
CONECT 249 250
CONECT 250 251 256
CONECT 251 252 253
CONECT 253 254
CONECT 254 255
CONECT 255 256
CONECT 257 258
CONECT 258 259 260 261
CONECT 261 262
CONECT 262 263
CONECT 263 264 265
CONECT 264 269
CONECT 265 266 267
CONECT 267 268 269
CONECT 269 270
CONECT 270 271 278
CONECT 271 272
CONECT 272 273 276
CONECT 273 274 275
CONECT 276 277
CONECT 277 278
CONECT 279 280 281 282
SPDBVT 0.9999243021 0.0068784310 -0.0101998122
SPDBVT -0.0069023618 0.9999734759 -0.0023128344
SPDBVT 0.0101836333 0.0023830622 0.9999452829
SPDBVT 11.0362863541 31.2142639160 -11.3733816147
SPDBVT 11.0436439514 31.1660156250 -11.3018302917
SPDBVV default;
SPDBVV 25.825987633533 1134.256363923542 20.000000000000
SPDBVV 0.3166718488 -0.8490087467 -0.4229693704
SPDBVV 0.5117910819 0.5283751791 -0.6774138755
SPDBVV 0.7986168222 -0.0019540473 0.6018366498
SPDBVV 2.0840001106 23.9829998016 -9.6875000000
SPDBVV 0.0000000000 0.0000000000 0.0000000000
SPDBVf 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19
SPDBVf 19 19 19 19 19 19 19 19 19 19 19
SPDBVl 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
SPDBVl 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
SPDBVl 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
SPDBVl 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
SPDBVl 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
SPDBVl 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
SPDBVl 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
SPDBVl 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
SPDBVb 0.75 0.75 0.75
END
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