USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N PHE A 4 4.445 1.553 -2.361 1.00 0.00 N ATOM 62 CA PHE A 4 3.225 1.870 -3.081 1.00 0.00 C ATOM 63 C PHE A 4 2.046 1.987 -2.124 1.00 0.00 C ATOM 64 O PHE A 4 2.105 1.487 -1.008 1.00 0.00 O ATOM 65 CB PHE A 4 2.975 0.795 -4.164 1.00 0.00 C ATOM 66 CG PHE A 4 3.016 -0.630 -3.649 1.00 0.00 C ATOM 67 CD1 PHE A 4 4.197 -1.361 -3.680 1.00 0.00 C ATOM 68 CD2 PHE A 4 1.886 -1.227 -3.134 1.00 0.00 C ATOM 69 CE1 PHE A 4 4.241 -2.653 -3.202 1.00 0.00 C ATOM 70 CE2 PHE A 4 1.921 -2.519 -2.656 1.00 0.00 C ATOM 71 CZ PHE A 4 3.102 -3.233 -2.688 1.00 0.00 C ATOM 0 HA PHE A 4 3.335 2.837 -3.571 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.002 0.976 -4.621 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.722 0.907 -4.950 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.092 -0.911 -4.084 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.959 -0.674 -3.105 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.166 -3.209 -3.230 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.026 -2.972 -2.257 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.133 -4.244 -2.311 1.00 0.00 H new ATOM 81 N ARG A 5 0.997 2.640 -2.541 1.00 0.00 N ATOM 82 CA ARG A 5 -0.150 2.823 -1.688 1.00 0.00 C ATOM 83 C ARG A 5 -1.326 2.041 -2.252 1.00 0.00 C ATOM 84 O ARG A 5 -1.697 2.211 -3.418 1.00 0.00 O ATOM 85 CB ARG A 5 -0.491 4.311 -1.568 1.00 0.00 C ATOM 86 CG ARG A 5 -1.415 4.646 -0.408 1.00 0.00 C ATOM 87 CD ARG A 5 -1.696 6.142 -0.326 1.00 0.00 C ATOM 88 NE ARG A 5 -2.382 6.492 0.923 1.00 0.00 N ATOM 89 CZ ARG A 5 -3.317 7.443 1.079 1.00 0.00 C ATOM 90 NH1 ARG A 5 -3.759 8.130 0.034 1.00 0.00 N ATOM 91 NH2 ARG A 5 -3.803 7.700 2.295 1.00 0.00 N ATOM 0 H ARG A 5 0.910 3.056 -3.468 1.00 0.00 H new ATOM 0 HA ARG A 5 0.076 2.450 -0.689 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.434 4.877 -1.456 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.957 4.642 -2.496 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.354 4.105 -0.523 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.965 4.308 0.525 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.758 6.694 -0.394 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.307 6.446 -1.176 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.123 5.961 1.754 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.388 7.937 -0.897 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.469 8.851 0.161 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.464 7.175 3.101 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.513 8.422 2.418 1.00 0.00 H new ATOM 105 N VAL A 6 -1.883 1.181 -1.447 1.00 0.00 N ATOM 106 CA VAL A 6 -3.002 0.354 -1.846 1.00 0.00 C ATOM 107 C VAL A 6 -4.228 0.805 -1.084 1.00 0.00 C ATOM 108 O VAL A 6 -4.152 1.023 0.122 1.00 0.00 O ATOM 109 CB VAL A 6 -2.737 -1.158 -1.560 1.00 0.00 C ATOM 110 CG1 VAL A 6 -3.915 -2.022 -1.981 1.00 0.00 C ATOM 111 CG2 VAL A 6 -1.482 -1.624 -2.261 1.00 0.00 C ATOM 0 H VAL A 6 -1.576 1.028 -0.487 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.149 0.464 -2.920 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.604 -1.265 -0.483 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.694 -3.068 -1.767 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.805 -1.718 -1.429 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.092 -1.900 -3.050 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.317 -2.680 -2.048 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.592 -1.484 -3.336 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.630 -1.045 -1.905 1.00 0.00 H new ATOM 121 N CYS A 7 -5.321 0.973 -1.771 1.00 0.00 N ATOM 122 CA CYS A 7 -6.544 1.391 -1.150 1.00 0.00 C ATOM 123 C CYS A 7 -7.591 0.309 -1.249 1.00 0.00 C ATOM 124 O CYS A 7 -7.826 -0.254 -2.320 1.00 0.00 O ATOM 125 CB CYS A 7 -7.048 2.702 -1.755 1.00 0.00 C ATOM 126 SG CYS A 7 -5.953 4.134 -1.448 1.00 0.00 S ATOM 0 H CYS A 7 -5.389 0.824 -2.778 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.343 1.570 -0.094 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.166 2.572 -2.831 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.036 2.920 -1.350 1.00 0.00 H new ATOM 131 N TYR A 8 -8.179 -0.002 -0.131 1.00 0.00 N ATOM 132 CA TYR A 8 -9.210 -0.988 -0.039 1.00 0.00 C ATOM 133 C TYR A 8 -10.343 -0.446 0.802 1.00 0.00 C ATOM 134 O TYR A 8 -10.203 -0.318 2.004 1.00 0.00 O ATOM 135 CB TYR A 8 -8.652 -2.275 0.595 1.00 0.00 C ATOM 136 CG TYR A 8 -9.687 -3.375 0.804 1.00 0.00 C ATOM 137 CD1 TYR A 8 -10.149 -4.142 -0.260 1.00 0.00 C ATOM 138 CD2 TYR A 8 -10.203 -3.639 2.071 1.00 0.00 C ATOM 139 CE1 TYR A 8 -11.095 -5.131 -0.067 1.00 0.00 C ATOM 140 CE2 TYR A 8 -11.146 -4.626 2.268 1.00 0.00 C ATOM 141 CZ TYR A 8 -11.589 -5.367 1.199 1.00 0.00 C ATOM 142 OH TYR A 8 -12.534 -6.348 1.393 1.00 0.00 O ATOM 0 H TYR A 8 -7.948 0.434 0.762 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.579 -1.222 -1.037 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.853 -2.660 -0.038 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.204 -2.027 1.557 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.763 -3.962 -1.252 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.858 -3.060 2.915 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -11.446 -5.717 -0.904 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -11.534 -4.816 3.258 1.00 0.00 H new ATOM 0 HH TYR A 8 -12.775 -6.387 2.342 1.00 0.00 H new ATOM 152 N ARG A 9 -11.414 -0.036 0.148 1.00 0.00 N ATOM 153 CA ARG A 9 -12.665 0.423 0.799 1.00 0.00 C ATOM 154 C ARG A 9 -12.453 1.666 1.679 1.00 0.00 C ATOM 155 O ARG A 9 -13.284 1.991 2.534 1.00 0.00 O ATOM 156 CB ARG A 9 -13.292 -0.714 1.635 1.00 0.00 C ATOM 157 CG ARG A 9 -13.642 -1.963 0.838 1.00 0.00 C ATOM 158 CD ARG A 9 -14.585 -1.638 -0.299 1.00 0.00 C ATOM 159 NE ARG A 9 -14.948 -2.819 -1.080 1.00 0.00 N ATOM 160 CZ ARG A 9 -15.509 -2.783 -2.297 1.00 0.00 C ATOM 161 NH1 ARG A 9 -15.640 -1.627 -2.948 1.00 0.00 N ATOM 162 NH2 ARG A 9 -15.895 -3.904 -2.880 1.00 0.00 N ATOM 0 H ARG A 9 -11.457 -0.005 -0.871 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.348 0.705 -0.002 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.599 -0.988 2.430 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -14.196 -0.339 2.115 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.731 -2.412 0.442 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -14.101 -2.701 1.496 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -15.489 -1.180 0.103 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.119 -0.902 -0.954 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.761 -3.734 -0.670 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -15.312 -0.761 -2.520 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -16.068 -1.609 -3.874 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -15.766 -4.797 -2.404 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -16.322 -3.877 -3.806 1.00 0.00 H new ATOM 176 N GLY A 10 -11.399 2.390 1.421 1.00 0.00 N ATOM 177 CA GLY A 10 -11.089 3.549 2.216 1.00 0.00 C ATOM 178 C GLY A 10 -9.835 3.351 3.024 1.00 0.00 C ATOM 179 O GLY A 10 -9.227 4.327 3.498 1.00 0.00 O ATOM 0 H GLY A 10 -10.739 2.199 0.667 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.970 4.415 1.565 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.922 3.765 2.885 1.00 0.00 H new ATOM 183 N ILE A 11 -9.446 2.097 3.203 1.00 0.00 N ATOM 184 CA ILE A 11 -8.233 1.769 3.899 1.00 0.00 C ATOM 185 C ILE A 11 -7.093 1.878 2.918 1.00 0.00 C ATOM 186 O ILE A 11 -6.909 1.007 2.069 1.00 0.00 O ATOM 187 CB ILE A 11 -8.224 0.310 4.524 1.00 0.00 C ATOM 188 CG1 ILE A 11 -9.311 0.100 5.600 1.00 0.00 C ATOM 189 CG2 ILE A 11 -6.855 -0.040 5.103 1.00 0.00 C ATOM 190 CD1 ILE A 11 -10.723 -0.006 5.081 1.00 0.00 C ATOM 0 H ILE A 11 -9.968 1.288 2.867 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.140 2.465 4.733 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.451 -0.362 3.696 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -9.077 -0.808 6.156 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.263 0.928 6.307 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.884 -1.046 5.523 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.104 0.002 4.314 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.598 0.673 5.886 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.408 -0.152 5.916 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.986 0.910 4.552 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.797 -0.853 4.399 1.00 0.00 H new ATOM 202 N CYS A 12 -6.399 2.959 2.965 1.00 0.00 N ATOM 203 CA CYS A 12 -5.257 3.128 2.132 1.00 0.00 C ATOM 204 C CYS A 12 -4.028 2.917 2.958 1.00 0.00 C ATOM 205 O CYS A 12 -3.822 3.601 3.963 1.00 0.00 O ATOM 206 CB CYS A 12 -5.226 4.502 1.479 1.00 0.00 C ATOM 207 SG CYS A 12 -6.610 4.847 0.339 1.00 0.00 S ATOM 0 H CYS A 12 -6.603 3.749 3.577 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.302 2.396 1.326 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.223 5.260 2.262 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.289 4.606 0.931 1.00 0.00 H new ATOM 212 N TYR A 13 -3.243 1.970 2.579 1.00 0.00 N ATOM 213 CA TYR A 13 -2.050 1.665 3.294 1.00 0.00 C ATOM 214 C TYR A 13 -0.873 1.696 2.356 1.00 0.00 C ATOM 215 O TYR A 13 -0.989 1.303 1.182 1.00 0.00 O ATOM 216 CB TYR A 13 -2.168 0.301 4.017 1.00 0.00 C ATOM 217 CG TYR A 13 -2.456 -0.905 3.121 1.00 0.00 C ATOM 218 CD1 TYR A 13 -3.760 -1.257 2.775 1.00 0.00 C ATOM 219 CD2 TYR A 13 -1.425 -1.703 2.652 1.00 0.00 C ATOM 220 CE1 TYR A 13 -4.019 -2.366 1.991 1.00 0.00 C ATOM 221 CE2 TYR A 13 -1.675 -2.803 1.864 1.00 0.00 C ATOM 222 CZ TYR A 13 -2.965 -3.136 1.537 1.00 0.00 C ATOM 223 OH TYR A 13 -3.199 -4.255 0.772 1.00 0.00 O ATOM 0 H TYR A 13 -3.409 1.382 1.762 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.895 2.421 4.064 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.239 0.115 4.556 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.960 0.373 4.762 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.583 -0.652 3.126 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.406 -1.457 2.910 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.035 -2.628 1.736 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.854 -3.405 1.502 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.345 -4.676 0.539 1.00 0.00 H new ATOM 233 N ARG A 14 0.226 2.212 2.823 1.00 0.00 N ATOM 234 CA ARG A 14 1.416 2.224 2.041 1.00 0.00 C ATOM 235 C ARG A 14 2.179 0.963 2.328 1.00 0.00 C ATOM 236 O ARG A 14 2.675 0.758 3.444 1.00 0.00 O ATOM 237 CB ARG A 14 2.286 3.447 2.335 1.00 0.00 C ATOM 238 CG ARG A 14 3.543 3.517 1.470 1.00 0.00 C ATOM 239 CD ARG A 14 4.427 4.702 1.826 1.00 0.00 C ATOM 240 NE ARG A 14 4.939 4.638 3.204 1.00 0.00 N ATOM 241 CZ ARG A 14 6.002 5.318 3.661 1.00 0.00 C ATOM 242 NH1 ARG A 14 6.720 6.078 2.835 1.00 0.00 N ATOM 243 NH2 ARG A 14 6.339 5.236 4.947 1.00 0.00 N ATOM 0 H ARG A 14 0.318 2.631 3.748 1.00 0.00 H new ATOM 0 HA ARG A 14 1.143 2.279 0.987 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.696 4.350 2.179 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.577 3.433 3.385 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.112 2.595 1.586 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.255 3.584 0.421 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.267 4.744 1.133 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.860 5.624 1.696 1.00 0.00 H new ATOM 0 HE ARG A 14 4.449 4.031 3.861 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.463 6.145 1.850 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.527 6.593 3.187 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.790 4.657 5.582 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.147 5.752 5.297 1.00 0.00 H new ATOM 257 N LYS A 15 2.244 0.118 1.366 1.00 0.00 N ATOM 258 CA LYS A 15 2.934 -1.107 1.500 1.00 0.00 C ATOM 259 C LYS A 15 4.228 -0.965 0.749 1.00 0.00 C ATOM 260 O LYS A 15 4.297 -0.262 -0.264 1.00 0.00 O ATOM 261 CB LYS A 15 2.099 -2.257 0.943 1.00 0.00 C ATOM 262 CG LYS A 15 2.668 -3.630 1.243 1.00 0.00 C ATOM 263 CD LYS A 15 1.806 -4.723 0.660 1.00 0.00 C ATOM 264 CE LYS A 15 2.308 -6.099 1.058 1.00 0.00 C ATOM 265 NZ LYS A 15 1.473 -7.161 0.484 1.00 0.00 N ATOM 0 H LYS A 15 1.813 0.261 0.452 1.00 0.00 H new ATOM 0 HA LYS A 15 3.125 -1.335 2.549 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.092 -2.194 1.354 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.010 -2.139 -0.137 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.677 -3.704 0.836 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.748 -3.764 2.322 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.778 -4.597 1.000 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.795 -4.639 -0.427 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.338 -6.223 0.723 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.313 -6.186 2.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.843 -8.089 0.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.496 -7.056 0.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.488 -7.092 -0.554 1.00 0.00 H new