USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 107 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 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N ARG A 4 0.450 -3.960 -4.733 1.00 0.00 N ATOM 42 CA ARG A 4 0.008 -3.488 -3.434 1.00 0.00 C ATOM 43 C ARG A 4 -0.093 -1.969 -3.454 1.00 0.00 C ATOM 44 O ARG A 4 0.900 -1.273 -3.686 1.00 0.00 O ATOM 45 CB ARG A 4 0.980 -3.943 -2.341 1.00 0.00 C ATOM 46 CG ARG A 4 1.173 -5.453 -2.290 1.00 0.00 C ATOM 47 CD ARG A 4 2.196 -5.859 -1.239 1.00 0.00 C ATOM 48 NE ARG A 4 1.717 -5.628 0.122 1.00 0.00 N ATOM 49 CZ ARG A 4 2.518 -5.464 1.175 1.00 0.00 C ATOM 50 NH1 ARG A 4 3.835 -5.438 1.013 1.00 0.00 N ATOM 51 NH2 ARG A 4 2.002 -5.307 2.389 1.00 0.00 N ATOM 0 HA ARG A 4 -0.973 -3.910 -3.215 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.947 -3.466 -2.504 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.614 -3.599 -1.374 1.00 0.00 H new ATOM 0 HG2 ARG A 4 0.219 -5.934 -2.073 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.495 -5.811 -3.268 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.440 -6.914 -1.361 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.118 -5.299 -1.397 1.00 0.00 H new ATOM 0 HE ARG A 4 0.709 -5.590 0.276 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.236 -5.544 0.081 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.446 -5.312 1.820 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.990 -5.312 2.518 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.618 -5.182 3.193 1.00 0.00 H new ATOM 65 N LEU A 5 -1.291 -1.460 -3.227 1.00 0.00 N ATOM 66 CA LEU A 5 -1.532 -0.026 -3.238 1.00 0.00 C ATOM 67 C LEU A 5 -1.994 0.426 -1.865 1.00 0.00 C ATOM 68 O LEU A 5 -3.018 -0.035 -1.364 1.00 0.00 O ATOM 69 CB LEU A 5 -2.587 0.341 -4.289 1.00 0.00 C ATOM 70 CG LEU A 5 -2.244 -0.047 -5.730 1.00 0.00 C ATOM 71 CD1 LEU A 5 -3.356 0.381 -6.673 1.00 0.00 C ATOM 72 CD2 LEU A 5 -0.922 0.573 -6.154 1.00 0.00 C ATOM 0 H LEU A 5 -2.119 -2.023 -3.031 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.601 0.480 -3.494 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.528 -0.137 -4.016 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.754 1.417 -4.251 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.145 -1.131 -5.778 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.097 0.098 -7.693 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.286 -0.110 -6.385 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.484 1.462 -6.618 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.698 0.284 -7.181 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.992 1.659 -6.089 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.127 0.221 -5.496 1.00 0.00 H new ATOM 84 N CYS A 6 -1.241 1.315 -1.249 1.00 0.00 N ATOM 85 CA CYS A 6 -1.584 1.784 0.078 1.00 0.00 C ATOM 86 C CYS A 6 -1.781 3.291 0.074 1.00 0.00 C ATOM 87 O CYS A 6 -0.966 4.029 -0.476 1.00 0.00 O ATOM 88 CB CYS A 6 -0.501 1.381 1.082 1.00 0.00 C ATOM 89 SG CYS A 6 -0.954 1.690 2.819 1.00 0.00 S ATOM 0 H CYS A 6 -0.394 1.725 -1.642 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.522 1.318 0.381 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.280 0.321 0.957 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.414 1.927 0.853 1.00 0.00 H new ATOM 94 N TYR A 7 -2.875 3.736 0.675 1.00 0.00 N ATOM 95 CA TYR A 7 -3.207 5.150 0.712 1.00 0.00 C ATOM 96 C TYR A 7 -3.318 5.623 2.153 1.00 0.00 C ATOM 97 O TYR A 7 -4.111 5.092 2.934 1.00 0.00 O ATOM 98 CB TYR A 7 -4.513 5.415 -0.042 1.00 0.00 C ATOM 99 CG TYR A 7 -4.432 5.081 -1.517 1.00 0.00 C ATOM 100 CD1 TYR A 7 -3.870 5.976 -2.418 1.00 0.00 C ATOM 101 CD2 TYR A 7 -4.911 3.873 -2.006 1.00 0.00 C ATOM 102 CE1 TYR A 7 -3.782 5.674 -3.763 1.00 0.00 C ATOM 103 CE2 TYR A 7 -4.828 3.565 -3.350 1.00 0.00 C ATOM 104 CZ TYR A 7 -4.264 4.468 -4.224 1.00 0.00 C ATOM 105 OH TYR A 7 -4.174 4.166 -5.564 1.00 0.00 O ATOM 0 H TYR A 7 -3.550 3.133 1.146 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.410 5.709 0.221 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.312 4.829 0.413 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.783 6.465 0.071 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.495 6.924 -2.061 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.356 3.163 -1.325 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.338 6.379 -4.450 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -5.204 2.620 -3.714 1.00 0.00 H new ATOM 0 HH TYR A 7 -4.558 3.279 -5.726 1.00 0.00 H new ATOM 115 N CYS A 8 -2.506 6.606 2.503 1.00 0.00 N ATOM 116 CA CYS A 8 -2.468 7.113 3.862 1.00 0.00 C ATOM 117 C CYS A 8 -2.381 8.634 3.860 1.00 0.00 C ATOM 118 O CYS A 8 -1.507 9.212 3.212 1.00 0.00 O ATOM 119 CB CYS A 8 -1.272 6.510 4.602 1.00 0.00 C ATOM 120 SG CYS A 8 -1.166 4.692 4.464 1.00 0.00 S ATOM 0 H CYS A 8 -1.863 7.070 1.862 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.386 6.825 4.375 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.354 6.950 4.211 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.332 6.783 5.656 1.00 0.00 H new ATOM 125 N ARG A 9 -3.298 9.274 4.569 1.00 0.00 N ATOM 126 CA ARG A 9 -3.338 10.728 4.638 1.00 0.00 C ATOM 127 C ARG A 9 -3.939 11.180 5.964 1.00 0.00 C ATOM 128 O ARG A 9 -5.146 11.067 6.183 1.00 0.00 O ATOM 129 CB ARG A 9 -4.150 11.297 3.467 1.00 0.00 C ATOM 130 CG ARG A 9 -4.267 12.815 3.468 1.00 0.00 C ATOM 131 CD ARG A 9 -2.917 13.490 3.287 1.00 0.00 C ATOM 132 NE ARG A 9 -3.026 14.949 3.319 1.00 0.00 N ATOM 133 CZ ARG A 9 -2.203 15.775 2.670 1.00 0.00 C ATOM 134 NH1 ARG A 9 -1.220 15.286 1.925 1.00 0.00 N ATOM 135 NH2 ARG A 9 -2.372 17.090 2.766 1.00 0.00 N ATOM 0 H ARG A 9 -4.028 8.807 5.107 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.318 11.105 4.570 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.689 10.980 2.532 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.151 10.867 3.491 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.939 13.127 2.668 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.714 13.144 4.406 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.238 13.160 4.073 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.481 13.180 2.338 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.778 15.360 3.872 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.092 14.277 1.848 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.592 15.919 1.430 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.130 17.467 3.335 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.744 17.722 2.270 1.00 0.00 H new ATOM 149 N GLY A 10 -3.089 11.672 6.850 1.00 0.00 N ATOM 150 CA GLY A 10 -3.558 12.176 8.121 1.00 0.00 C ATOM 151 C GLY A 10 -3.677 11.086 9.163 1.00 0.00 C ATOM 152 O GLY A 10 -2.671 10.554 9.631 1.00 0.00 O ATOM 0 H GLY A 10 -2.080 11.731 6.711 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.873 12.945 8.479 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.529 12.652 7.984 1.00 0.00 H new ATOM 156 N TRP A 11 -4.905 10.738 9.513 1.00 0.00 N ATOM 157 CA TRP A 11 -5.149 9.743 10.546 1.00 0.00 C ATOM 158 C TRP A 11 -5.689 8.452 9.946 1.00 0.00 C ATOM 159 O TRP A 11 -5.907 7.469 10.655 1.00 0.00 O ATOM 160 CB TRP A 11 -6.122 10.294 11.589 1.00 0.00 C ATOM 161 CG TRP A 11 -5.629 11.547 12.242 1.00 0.00 C ATOM 162 CD1 TRP A 11 -5.933 12.829 11.888 1.00 0.00 C ATOM 163 CD2 TRP A 11 -4.733 11.638 13.355 1.00 0.00 C ATOM 164 NE1 TRP A 11 -5.281 13.712 12.713 1.00 0.00 N ATOM 165 CE2 TRP A 11 -4.540 13.006 13.624 1.00 0.00 C ATOM 166 CE3 TRP A 11 -4.078 10.696 14.153 1.00 0.00 C ATOM 167 CZ2 TRP A 11 -3.721 13.453 14.655 1.00 0.00 C ATOM 168 CZ3 TRP A 11 -3.264 11.142 15.177 1.00 0.00 C ATOM 169 CH2 TRP A 11 -3.091 12.511 15.420 1.00 0.00 C ATOM 0 H TRP A 11 -5.750 11.130 9.097 1.00 0.00 H new ATOM 0 HA TRP A 11 -4.200 9.517 11.032 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -7.083 10.492 11.113 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -6.295 9.536 12.353 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -6.590 13.108 11.078 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -5.339 14.729 12.657 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -4.206 9.639 13.973 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.587 14.508 14.845 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -2.753 10.423 15.800 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -2.448 12.828 16.227 1.00 0.00 H new ATOM 180 N ILE A 12 -5.883 8.449 8.637 1.00 0.00 N ATOM 181 CA ILE A 12 -6.373 7.269 7.950 1.00 0.00 C ATOM 182 C ILE A 12 -5.291 6.706 7.031 1.00 0.00 C ATOM 183 O ILE A 12 -4.745 7.410 6.178 1.00 0.00 O ATOM 184 CB ILE A 12 -7.670 7.565 7.148 1.00 0.00 C ATOM 185 CG1 ILE A 12 -8.140 6.321 6.388 1.00 0.00 C ATOM 186 CG2 ILE A 12 -7.473 8.732 6.189 1.00 0.00 C ATOM 187 CD1 ILE A 12 -8.560 5.178 7.289 1.00 0.00 C ATOM 0 H ILE A 12 -5.708 9.251 8.031 1.00 0.00 H new ATOM 0 HA ILE A 12 -6.621 6.524 8.706 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.443 7.843 7.864 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -8.978 6.593 5.747 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.337 5.980 5.735 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.398 8.914 5.643 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.203 9.625 6.753 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.677 8.493 5.484 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -8.880 4.333 6.679 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -7.718 4.878 7.912 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.385 5.500 7.925 1.00 0.00 H new ATOM 199 N CYS A 13 -4.954 5.445 7.245 1.00 0.00 N ATOM 200 CA CYS A 13 -3.930 4.778 6.461 1.00 0.00 C ATOM 201 C CYS A 13 -4.298 3.313 6.275 1.00 0.00 C ATOM 202 O CYS A 13 -4.407 2.566 7.248 1.00 0.00 O ATOM 203 CB CYS A 13 -2.577 4.910 7.170 1.00 0.00 C ATOM 204 SG CYS A 13 -1.192 4.022 6.379 1.00 0.00 S ATOM 0 H CYS A 13 -5.380 4.859 7.963 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.858 5.244 5.478 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.320 5.967 7.233 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.684 4.546 8.192 1.00 0.00 H new ATOM 209 N PHE A 14 -4.492 2.905 5.030 1.00 0.00 N ATOM 210 CA PHE A 14 -4.878 1.534 4.735 1.00 0.00 C ATOM 211 C PHE A 14 -4.203 1.066 3.455 1.00 0.00 C ATOM 212 O PHE A 14 -3.995 1.852 2.528 1.00 0.00 O ATOM 213 CB PHE A 14 -6.405 1.411 4.614 1.00 0.00 C ATOM 214 CG PHE A 14 -6.987 2.114 3.419 1.00 0.00 C ATOM 215 CD1 PHE A 14 -7.329 3.455 3.479 1.00 0.00 C ATOM 216 CD2 PHE A 14 -7.194 1.426 2.237 1.00 0.00 C ATOM 217 CE1 PHE A 14 -7.860 4.097 2.377 1.00 0.00 C ATOM 218 CE2 PHE A 14 -7.723 2.060 1.133 1.00 0.00 C ATOM 219 CZ PHE A 14 -8.059 3.397 1.201 1.00 0.00 C ATOM 0 H PHE A 14 -4.389 3.502 4.210 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.552 0.898 5.558 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -6.670 0.355 4.565 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -6.863 1.814 5.517 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -7.179 4.004 4.397 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.938 0.378 2.178 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.119 5.144 2.434 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.874 1.511 0.215 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.476 3.895 0.338 1.00 0.00 H new ATOM 229 N CYS A 15 -3.869 -0.210 3.404 1.00 0.00 N ATOM 230 CA CYS A 15 -3.159 -0.762 2.264 1.00 0.00 C ATOM 231 C CYS A 15 -3.962 -1.896 1.635 1.00 0.00 C ATOM 232 O CYS A 15 -4.520 -2.737 2.344 1.00 0.00 O ATOM 233 CB CYS A 15 -1.781 -1.278 2.691 1.00 0.00 C ATOM 234 SG CYS A 15 -0.805 -0.125 3.724 1.00 0.00 S ATOM 0 H CYS A 15 -4.078 -0.885 4.140 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.028 0.030 1.527 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.914 -2.210 3.241 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.206 -1.515 1.796 1.00 0.00 H new ATOM 239 N VAL A 16 -4.035 -1.904 0.311 1.00 0.00 N ATOM 240 CA VAL A 16 -4.745 -2.947 -0.416 1.00 0.00 C ATOM 241 C VAL A 16 -3.781 -3.711 -1.316 1.00 0.00 C ATOM 242 O VAL A 16 -3.158 -3.129 -2.206 1.00 0.00 O ATOM 243 CB VAL A 16 -5.879 -2.365 -1.289 1.00 0.00 C ATOM 244 CG1 VAL A 16 -6.725 -3.482 -1.884 1.00 0.00 C ATOM 245 CG2 VAL A 16 -6.742 -1.398 -0.495 1.00 0.00 C ATOM 0 H VAL A 16 -3.608 -1.195 -0.285 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.181 -3.616 0.326 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.422 -1.808 -2.107 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.518 -3.052 -2.495 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -6.098 -4.124 -2.503 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.166 -4.072 -1.080 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.531 -1.005 -1.136 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -7.188 -1.920 0.352 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.126 -0.575 -0.131 1.00 0.00 H new ATOM 255 N GLY A 17 -3.658 -5.009 -1.089 1.00 0.00 N ATOM 256 CA GLY A 17 -2.764 -5.814 -1.893 1.00 0.00 C ATOM 257 C GLY A 17 -3.399 -7.116 -2.322 1.00 0.00 C ATOM 258 O GLY A 17 -4.278 -7.641 -1.636 1.00 0.00 O ATOM 0 H GLY A 17 -4.161 -5.519 -0.363 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.464 -5.249 -2.776 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.857 -6.024 -1.326 1.00 0.00 H new