USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 113 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -126:sc= -1.13 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.101) USER MOD Single : A 22 THR OG1 : rot -69:sc= 0.697 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -5.670 -3.743 -1.907 1.00 0.00 N ATOM 88 CA VAL A 8 -5.759 -5.230 -1.954 1.00 0.00 C ATOM 89 C VAL A 8 -5.074 -5.820 -0.719 1.00 0.00 C ATOM 90 O VAL A 8 -4.537 -5.106 0.104 1.00 0.00 O ATOM 91 CB VAL A 8 -5.063 -5.745 -3.216 1.00 0.00 C ATOM 92 CG1 VAL A 8 -5.778 -5.197 -4.453 1.00 0.00 C ATOM 93 CG2 VAL A 8 -3.606 -5.277 -3.222 1.00 0.00 C ATOM 0 HA VAL A 8 -6.807 -5.530 -1.969 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.096 -6.834 -3.229 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.282 -5.564 -5.352 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -6.816 -5.529 -4.450 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.745 -4.108 -4.439 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.110 -5.644 -4.121 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.574 -4.188 -3.208 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -3.095 -5.666 -2.341 1.00 0.00 H new ATOM 103 N ALA A 9 -5.090 -7.117 -0.583 1.00 0.00 N ATOM 104 CA ALA A 9 -4.440 -7.751 0.600 1.00 0.00 C ATOM 105 C ALA A 9 -2.921 -7.736 0.414 1.00 0.00 C ATOM 106 O ALA A 9 -2.417 -7.872 -0.682 1.00 0.00 O ATOM 107 CB ALA A 9 -4.922 -9.197 0.733 1.00 0.00 C ATOM 0 H ALA A 9 -5.525 -7.766 -1.239 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.703 -7.196 1.501 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.447 -9.661 1.598 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.004 -9.209 0.863 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.659 -9.753 -0.167 1.00 0.00 H new ATOM 113 N GLY A 10 -2.187 -7.571 1.482 1.00 0.00 N ATOM 114 CA GLY A 10 -0.701 -7.547 1.365 1.00 0.00 C ATOM 115 C GLY A 10 -0.228 -6.111 1.123 1.00 0.00 C ATOM 116 O GLY A 10 0.956 -5.836 1.096 1.00 0.00 O ATOM 0 H GLY A 10 -2.551 -7.452 2.427 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.248 -7.941 2.275 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.380 -8.189 0.545 1.00 0.00 H new ATOM 120 N TYR A 11 -1.139 -5.196 0.946 1.00 0.00 N ATOM 121 CA TYR A 11 -0.740 -3.783 0.705 1.00 0.00 C ATOM 122 C TYR A 11 -0.889 -2.984 2.001 1.00 0.00 C ATOM 123 O TYR A 11 -1.937 -2.442 2.291 1.00 0.00 O ATOM 124 CB TYR A 11 -1.634 -3.176 -0.378 1.00 0.00 C ATOM 125 CG TYR A 11 -1.041 -3.460 -1.737 1.00 0.00 C ATOM 126 CD1 TYR A 11 -0.354 -4.660 -1.961 1.00 0.00 C ATOM 127 CD2 TYR A 11 -1.177 -2.527 -2.770 1.00 0.00 C ATOM 128 CE1 TYR A 11 0.197 -4.924 -3.220 1.00 0.00 C ATOM 129 CE2 TYR A 11 -0.626 -2.792 -4.030 1.00 0.00 C ATOM 130 CZ TYR A 11 0.060 -3.991 -4.255 1.00 0.00 C ATOM 131 OH TYR A 11 0.604 -4.253 -5.496 1.00 0.00 O ATOM 0 H TYR A 11 -2.145 -5.367 0.958 1.00 0.00 H new ATOM 0 HA TYR A 11 0.299 -3.750 0.376 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.638 -3.595 -0.313 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.727 -2.100 -0.227 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.250 -5.380 -1.163 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.707 -1.602 -2.596 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.728 -5.848 -3.393 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.730 -2.071 -4.828 1.00 0.00 H new ATOM 0 HH TYR A 11 0.418 -3.504 -6.100 1.00 0.00 H new ATOM 141 N MET A 12 0.152 -2.906 2.784 1.00 0.00 N ATOM 142 CA MET A 12 0.073 -2.144 4.062 1.00 0.00 C ATOM 143 C MET A 12 -0.658 -0.821 3.827 1.00 0.00 C ATOM 144 O MET A 12 -0.382 -0.107 2.884 1.00 0.00 O ATOM 145 CB MET A 12 1.486 -1.863 4.574 1.00 0.00 C ATOM 146 CG MET A 12 1.884 -2.933 5.592 1.00 0.00 C ATOM 147 SD MET A 12 1.210 -2.501 7.215 1.00 0.00 S ATOM 148 CE MET A 12 1.750 -3.991 8.087 1.00 0.00 C ATOM 0 H MET A 12 1.056 -3.338 2.593 1.00 0.00 H new ATOM 0 HA MET A 12 -0.472 -2.731 4.801 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.191 -1.857 3.743 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.528 -0.876 5.034 1.00 0.00 H new ATOM 0 HG2 MET A 12 1.508 -3.907 5.278 1.00 0.00 H new ATOM 0 HG3 MET A 12 2.970 -3.012 5.647 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.434 -3.937 9.129 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.305 -4.869 7.618 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.836 -4.066 8.040 1.00 0.00 H new ATOM 158 N ARG A 13 -1.591 -0.490 4.678 1.00 0.00 N ATOM 159 CA ARG A 13 -2.339 0.787 4.503 1.00 0.00 C ATOM 160 C ARG A 13 -1.629 1.903 5.275 1.00 0.00 C ATOM 161 O ARG A 13 -1.775 2.032 6.474 1.00 0.00 O ATOM 162 CB ARG A 13 -3.762 0.622 5.042 1.00 0.00 C ATOM 163 CG ARG A 13 -4.587 -0.209 4.057 1.00 0.00 C ATOM 164 CD ARG A 13 -4.619 -1.667 4.517 1.00 0.00 C ATOM 165 NE ARG A 13 -5.329 -1.760 5.825 1.00 0.00 N ATOM 166 CZ ARG A 13 -6.276 -2.642 5.990 1.00 0.00 C ATOM 167 NH1 ARG A 13 -7.247 -2.727 5.123 1.00 0.00 N ATOM 168 NH2 ARG A 13 -6.251 -3.440 7.022 1.00 0.00 N ATOM 0 H ARG A 13 -1.867 -1.048 5.486 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.378 1.044 3.444 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.739 0.134 6.016 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.223 1.599 5.186 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.601 0.185 3.993 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.156 -0.142 3.058 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.123 -2.283 3.773 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.604 -2.051 4.614 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.075 -1.135 6.590 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.266 -2.104 4.316 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.987 -3.417 5.252 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.491 -3.374 7.699 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.991 -4.130 7.151 1.00 0.00 H new ATOM 182 N THR A 14 -0.860 2.709 4.595 1.00 0.00 N ATOM 183 CA THR A 14 -0.141 3.814 5.291 1.00 0.00 C ATOM 184 C THR A 14 -1.150 4.685 6.047 1.00 0.00 C ATOM 185 O THR A 14 -2.286 4.814 5.636 1.00 0.00 O ATOM 186 CB THR A 14 0.600 4.670 4.260 1.00 0.00 C ATOM 187 OG1 THR A 14 0.020 4.471 2.978 1.00 0.00 O ATOM 188 CG2 THR A 14 2.074 4.264 4.223 1.00 0.00 C ATOM 0 H THR A 14 -0.699 2.651 3.590 1.00 0.00 H new ATOM 0 HA THR A 14 0.575 3.393 5.996 1.00 0.00 H new ATOM 0 HB THR A 14 0.522 5.722 4.536 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.717 4.212 2.340 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.601 4.874 3.489 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.518 4.416 5.207 1.00 0.00 H new ATOM 0 HG23 THR A 14 2.155 3.213 3.947 1.00 0.00 H new ATOM 196 N PRO A 15 -0.700 5.256 7.135 1.00 0.00 N ATOM 197 CA PRO A 15 -1.535 6.124 7.983 1.00 0.00 C ATOM 198 C PRO A 15 -1.672 7.513 7.355 1.00 0.00 C ATOM 199 O PRO A 15 -2.310 8.392 7.902 1.00 0.00 O ATOM 200 CB PRO A 15 -0.758 6.194 9.301 1.00 0.00 C ATOM 201 CG PRO A 15 0.711 5.851 8.961 1.00 0.00 C ATOM 202 CD PRO A 15 0.687 5.090 7.621 1.00 0.00 C ATOM 0 HA PRO A 15 -2.550 5.749 8.112 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.832 7.187 9.743 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.163 5.490 10.028 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.312 6.757 8.881 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.158 5.240 9.745 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.408 5.503 6.916 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.939 4.038 7.756 1.00 0.00 H new ATOM 210 N ASP A 16 -1.080 7.720 6.212 1.00 0.00 N ATOM 211 CA ASP A 16 -1.178 9.052 5.549 1.00 0.00 C ATOM 212 C ASP A 16 -2.222 8.989 4.432 1.00 0.00 C ATOM 213 O ASP A 16 -3.115 9.809 4.357 1.00 0.00 O ATOM 214 CB ASP A 16 0.181 9.432 4.959 1.00 0.00 C ATOM 215 CG ASP A 16 0.217 10.936 4.689 1.00 0.00 C ATOM 216 OD1 ASP A 16 0.399 11.684 5.636 1.00 0.00 O ATOM 217 OD2 ASP A 16 0.062 11.317 3.541 1.00 0.00 O ATOM 0 H ASP A 16 -0.532 7.024 5.707 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.475 9.802 6.282 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.979 9.156 5.649 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.355 8.882 4.034 1.00 0.00 H new ATOM 222 N GLY A 17 -2.117 8.021 3.564 1.00 0.00 N ATOM 223 CA GLY A 17 -3.102 7.908 2.451 1.00 0.00 C ATOM 224 C GLY A 17 -2.428 7.283 1.229 1.00 0.00 C ATOM 225 O GLY A 17 -2.432 7.844 0.152 1.00 0.00 O ATOM 0 H GLY A 17 -1.392 7.303 3.577 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.950 7.298 2.763 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.494 8.893 2.198 1.00 0.00 H new ATOM 229 N ARG A 18 -1.849 6.125 1.387 1.00 0.00 N ATOM 230 CA ARG A 18 -1.175 5.465 0.234 1.00 0.00 C ATOM 231 C ARG A 18 -1.172 3.949 0.444 1.00 0.00 C ATOM 232 O ARG A 18 -1.682 3.447 1.424 1.00 0.00 O ATOM 233 CB ARG A 18 0.266 5.969 0.129 1.00 0.00 C ATOM 234 CG ARG A 18 0.534 6.458 -1.296 1.00 0.00 C ATOM 235 CD ARG A 18 2.026 6.748 -1.466 1.00 0.00 C ATOM 236 NE ARG A 18 2.208 8.143 -1.954 1.00 0.00 N ATOM 237 CZ ARG A 18 3.261 8.827 -1.600 1.00 0.00 C ATOM 238 NH1 ARG A 18 3.429 9.166 -0.351 1.00 0.00 N ATOM 239 NH2 ARG A 18 4.148 9.171 -2.494 1.00 0.00 N ATOM 0 H ARG A 18 -1.813 5.607 2.265 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.711 5.703 -0.685 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.432 6.779 0.840 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.961 5.170 0.387 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.215 5.704 -2.016 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.047 7.358 -1.498 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.544 6.613 -0.517 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.466 6.044 -2.172 1.00 0.00 H new ATOM 0 HE ARG A 18 1.509 8.564 -2.566 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.737 8.896 0.348 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.252 9.701 -0.074 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.018 8.905 -3.470 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.971 9.706 -2.216 1.00 0.00 H new ATOM 253 N CYS A 19 -0.604 3.214 -0.473 1.00 0.00 N ATOM 254 CA CYS A 19 -0.571 1.732 -0.326 1.00 0.00 C ATOM 255 C CYS A 19 0.837 1.218 -0.638 1.00 0.00 C ATOM 256 O CYS A 19 1.437 1.589 -1.626 1.00 0.00 O ATOM 257 CB CYS A 19 -1.568 1.100 -1.299 1.00 0.00 C ATOM 258 SG CYS A 19 -3.134 0.792 -0.442 1.00 0.00 S ATOM 0 H CYS A 19 -0.161 3.576 -1.318 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.839 1.464 0.696 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.731 1.761 -2.150 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.167 0.166 -1.693 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.983 0.257 -1.268 1.00 0.00 H new ATOM 263 N LYS A 20 1.365 0.366 0.198 1.00 0.00 N ATOM 264 CA LYS A 20 2.732 -0.172 -0.055 1.00 0.00 C ATOM 265 C LYS A 20 2.702 -1.703 0.040 1.00 0.00 C ATOM 266 O LYS A 20 2.052 -2.250 0.907 1.00 0.00 O ATOM 267 CB LYS A 20 3.701 0.385 0.992 1.00 0.00 C ATOM 268 CG LYS A 20 4.587 1.455 0.348 1.00 0.00 C ATOM 269 CD LYS A 20 3.782 2.741 0.164 1.00 0.00 C ATOM 270 CE LYS A 20 4.645 3.788 -0.542 1.00 0.00 C ATOM 271 NZ LYS A 20 4.250 3.872 -1.977 1.00 0.00 N ATOM 0 H LYS A 20 0.910 0.020 1.043 1.00 0.00 H new ATOM 0 HA LYS A 20 3.062 0.125 -1.050 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.145 0.812 1.827 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.317 -0.418 1.396 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.459 1.646 0.974 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.957 1.104 -0.615 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.885 2.540 -0.421 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.453 3.118 1.132 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.522 4.759 -0.063 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.699 3.522 -0.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.751 4.663 -2.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.499 2.984 -2.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.224 4.028 -2.046 1.00 0.00 H new ATOM 285 N PRO A 21 3.404 -2.346 -0.859 1.00 0.00 N ATOM 286 CA PRO A 21 3.475 -3.817 -0.905 1.00 0.00 C ATOM 287 C PRO A 21 4.449 -4.343 0.154 1.00 0.00 C ATOM 288 O PRO A 21 5.551 -3.849 0.297 1.00 0.00 O ATOM 289 CB PRO A 21 3.997 -4.107 -2.315 1.00 0.00 C ATOM 290 CG PRO A 21 4.724 -2.824 -2.783 1.00 0.00 C ATOM 291 CD PRO A 21 4.190 -1.672 -1.914 1.00 0.00 C ATOM 0 HA PRO A 21 2.518 -4.297 -0.701 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.677 -4.959 -2.310 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.178 -4.357 -2.989 1.00 0.00 H new ATOM 0 HG2 PRO A 21 5.803 -2.927 -2.669 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.532 -2.634 -3.839 1.00 0.00 H new ATOM 0 HD2 PRO A 21 5.003 -1.083 -1.490 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.572 -0.988 -2.496 1.00 0.00 H new ATOM 299 N THR A 22 4.055 -5.343 0.892 1.00 0.00 N ATOM 300 CA THR A 22 4.961 -5.904 1.935 1.00 0.00 C ATOM 301 C THR A 22 5.268 -7.365 1.605 1.00 0.00 C ATOM 302 O THR A 22 4.854 -8.270 2.302 1.00 0.00 O ATOM 303 CB THR A 22 4.280 -5.819 3.303 1.00 0.00 C ATOM 304 OG1 THR A 22 5.040 -6.552 4.254 1.00 0.00 O ATOM 305 CG2 THR A 22 2.871 -6.407 3.213 1.00 0.00 C ATOM 0 H THR A 22 3.144 -5.797 0.819 1.00 0.00 H new ATOM 0 HA THR A 22 5.889 -5.333 1.958 1.00 0.00 H new ATOM 0 HB THR A 22 4.216 -4.776 3.612 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.978 -7.509 4.054 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.388 -6.345 4.188 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.288 -5.845 2.483 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.931 -7.450 2.903 1.00 0.00 H new