USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 91 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 13 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 13 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.123 USER MOD Single : A 8 GLN : amide:sc= -0.0322 K(o=-0.032,f=-1.2) USER MOD Single : A 9 SER OG : rot 25:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.975 1.177 0.171 1.00 21.42 N ATOM 2 CA GLY A 1 9.826 0.064 -0.207 1.00 3.44 C ATOM 3 C GLY A 1 9.039 -1.206 -0.462 1.00 71.21 C ATOM 4 O GLY A 1 9.122 -1.790 -1.542 1.00 61.13 O ATOM 0 H2 GLY A 1 9.560 2.021 0.334 1.00 21.42 H new ATOM 0 HA2 GLY A 1 10.386 0.327 -1.104 1.00 3.44 H new ATOM 0 HA3 GLY A 1 10.555 -0.116 0.583 1.00 3.44 H new ATOM 8 N ARG A 2 8.273 -1.635 0.536 1.00 61.24 N ATOM 9 CA ARG A 2 7.471 -2.847 0.416 1.00 14.34 C ATOM 10 C ARG A 2 6.077 -2.525 -0.113 1.00 2.54 C ATOM 11 O ARG A 2 5.603 -1.390 -0.037 1.00 50.53 O ATOM 12 CB ARG A 2 7.363 -3.549 1.771 1.00 51.12 C ATOM 13 CG ARG A 2 8.486 -4.539 2.035 1.00 11.42 C ATOM 14 CD ARG A 2 8.005 -5.718 2.867 1.00 3.30 C ATOM 15 NE ARG A 2 7.856 -5.369 4.277 1.00 23.04 N ATOM 16 CZ ARG A 2 7.631 -6.261 5.235 1.00 33.05 C ATOM 17 NH1 ARG A 2 7.528 -7.549 4.935 1.00 24.31 N ATOM 18 NH2 ARG A 2 7.507 -5.866 6.496 1.00 3.13 N ATOM 0 H ARG A 2 8.191 -1.162 1.436 1.00 61.24 H new ATOM 0 HA ARG A 2 7.966 -3.512 -0.292 1.00 14.34 H new ATOM 0 HB2 ARG A 2 7.359 -2.798 2.561 1.00 51.12 H new ATOM 0 HB3 ARG A 2 6.408 -4.072 1.824 1.00 51.12 H new ATOM 0 HG2 ARG A 2 8.885 -4.900 1.087 1.00 11.42 H new ATOM 0 HG3 ARG A 2 9.302 -4.035 2.553 1.00 11.42 H new ATOM 0 HD2 ARG A 2 7.050 -6.070 2.478 1.00 3.30 H new ATOM 0 HD3 ARG A 2 8.712 -6.542 2.770 1.00 3.30 H new ATOM 0 HE ARG A 2 7.929 -4.386 4.541 1.00 23.04 H new ATOM 0 HH11 ARG A 2 7.622 -7.856 3.967 1.00 24.31 H new ATOM 0 HH12 ARG A 2 7.355 -8.232 5.672 1.00 24.31 H new ATOM 0 HH21 ARG A 2 7.584 -4.876 6.730 1.00 3.13 H new ATOM 0 HH22 ARG A 2 7.334 -6.552 7.231 1.00 3.13 H new ATOM 32 N PRO A 3 5.403 -3.545 -0.666 1.00 15.34 N ATOM 33 CA PRO A 3 4.054 -3.395 -1.220 1.00 34.22 C ATOM 34 C PRO A 3 3.005 -3.160 -0.138 1.00 24.55 C ATOM 35 O PRO A 3 2.869 -3.956 0.792 1.00 21.32 O ATOM 36 CB PRO A 3 3.808 -4.733 -1.921 1.00 52.12 C ATOM 37 CG PRO A 3 4.689 -5.701 -1.210 1.00 21.42 C ATOM 38 CD PRO A 3 5.906 -4.923 -0.791 1.00 14.45 C ATOM 0 HA PRO A 3 3.979 -2.531 -1.881 1.00 34.22 H new ATOM 0 HB2 PRO A 3 2.761 -5.028 -1.854 1.00 52.12 H new ATOM 0 HB3 PRO A 3 4.056 -4.676 -2.981 1.00 52.12 H new ATOM 0 HG2 PRO A 3 4.182 -6.128 -0.345 1.00 21.42 H new ATOM 0 HG3 PRO A 3 4.962 -6.531 -1.861 1.00 21.42 H new ATOM 0 HD2 PRO A 3 6.312 -5.290 0.152 1.00 14.45 H new ATOM 0 HD3 PRO A 3 6.703 -4.994 -1.531 1.00 14.45 H new ATOM 46 N CYS A 4 2.266 -2.063 -0.264 1.00 45.41 N ATOM 47 CA CYS A 4 1.230 -1.722 0.702 1.00 33.20 C ATOM 48 C CYS A 4 -0.137 -1.646 0.029 1.00 31.52 C ATOM 49 O CYS A 4 -0.504 -0.619 -0.542 1.00 22.44 O ATOM 50 CB CYS A 4 1.553 -0.389 1.380 1.00 13.43 C ATOM 51 SG CYS A 4 1.112 -0.325 3.146 1.00 40.02 S ATOM 0 H CYS A 4 2.366 -1.394 -1.027 1.00 45.41 H new ATOM 0 HA CYS A 4 1.200 -2.507 1.457 1.00 33.20 H new ATOM 0 HB2 CYS A 4 2.620 -0.190 1.276 1.00 13.43 H new ATOM 0 HB3 CYS A 4 1.027 0.409 0.856 1.00 13.43 H new ATOM 56 N TYR A 5 -0.888 -2.739 0.102 1.00 73.43 N ATOM 57 CA TYR A 5 -2.214 -2.797 -0.502 1.00 72.45 C ATOM 58 C TYR A 5 -3.281 -3.078 0.553 1.00 21.23 C ATOM 59 O TYR A 5 -3.228 -4.088 1.256 1.00 4.22 O ATOM 60 CB TYR A 5 -2.258 -3.877 -1.584 1.00 4.14 C ATOM 61 CG TYR A 5 -1.201 -3.705 -2.653 1.00 62.41 C ATOM 62 CD1 TYR A 5 -1.210 -2.600 -3.495 1.00 43.45 C ATOM 63 CD2 TYR A 5 -0.194 -4.648 -2.819 1.00 60.12 C ATOM 64 CE1 TYR A 5 -0.246 -2.440 -4.473 1.00 32.44 C ATOM 65 CE2 TYR A 5 0.774 -4.495 -3.793 1.00 33.04 C ATOM 66 CZ TYR A 5 0.743 -3.389 -4.617 1.00 3.21 C ATOM 67 OH TYR A 5 1.705 -3.234 -5.589 1.00 5.53 O ATOM 0 H TYR A 5 -0.601 -3.597 0.573 1.00 73.43 H new ATOM 0 HA TYR A 5 -2.421 -1.828 -0.955 1.00 72.45 H new ATOM 0 HB2 TYR A 5 -2.135 -4.854 -1.116 1.00 4.14 H new ATOM 0 HB3 TYR A 5 -3.242 -3.870 -2.053 1.00 4.14 H new ATOM 0 HD1 TYR A 5 -1.983 -1.854 -3.384 1.00 43.45 H new ATOM 0 HD2 TYR A 5 -0.168 -5.515 -2.176 1.00 60.12 H new ATOM 0 HE1 TYR A 5 -0.268 -1.576 -5.121 1.00 32.44 H new ATOM 0 HE2 TYR A 5 1.550 -5.237 -3.909 1.00 33.04 H new ATOM 0 HH TYR A 5 2.328 -3.990 -5.556 1.00 5.53 H new ATOM 77 N THR A 6 -4.250 -2.174 0.659 1.00 24.02 N ATOM 78 CA THR A 6 -5.329 -2.320 1.628 1.00 1.10 C ATOM 79 C THR A 6 -6.606 -1.649 1.133 1.00 73.41 C ATOM 80 O THR A 6 -6.630 -1.055 0.056 1.00 3.40 O ATOM 81 CB THR A 6 -4.943 -1.723 2.994 1.00 13.23 C ATOM 82 OG1 THR A 6 -4.605 -0.339 2.845 1.00 62.32 O ATOM 83 CG2 THR A 6 -3.771 -2.476 3.602 1.00 22.45 C ATOM 0 H THR A 6 -4.309 -1.333 0.085 1.00 24.02 H new ATOM 0 HA THR A 6 -5.506 -3.389 1.746 1.00 1.10 H new ATOM 0 HB THR A 6 -5.799 -1.817 3.663 1.00 13.23 H new ATOM 0 HG1 THR A 6 -4.362 0.034 3.718 1.00 62.32 H new ATOM 0 HG21 THR A 6 -3.517 -2.036 4.566 1.00 22.45 H new ATOM 0 HG22 THR A 6 -4.043 -3.522 3.741 1.00 22.45 H new ATOM 0 HG23 THR A 6 -2.911 -2.411 2.935 1.00 22.45 H new ATOM 91 N LEU A 7 -7.665 -1.747 1.929 1.00 12.32 N ATOM 92 CA LEU A 7 -8.947 -1.148 1.572 1.00 32.20 C ATOM 93 C LEU A 7 -8.806 0.357 1.370 1.00 35.04 C ATOM 94 O LEU A 7 -9.505 0.950 0.548 1.00 5.12 O ATOM 95 CB LEU A 7 -9.985 -1.433 2.659 1.00 41.12 C ATOM 96 CG LEU A 7 -11.448 -1.250 2.254 1.00 20.11 C ATOM 97 CD1 LEU A 7 -11.939 -2.453 1.465 1.00 62.14 C ATOM 98 CD2 LEU A 7 -12.318 -1.024 3.483 1.00 41.54 C ATOM 0 H LEU A 7 -7.662 -2.235 2.825 1.00 12.32 H new ATOM 0 HA LEU A 7 -9.280 -1.593 0.634 1.00 32.20 H new ATOM 0 HB2 LEU A 7 -9.850 -2.458 3.003 1.00 41.12 H new ATOM 0 HB3 LEU A 7 -9.780 -0.782 3.509 1.00 41.12 H new ATOM 0 HG LEU A 7 -11.520 -0.370 1.616 1.00 20.11 H new ATOM 0 HD11 LEU A 7 -12.982 -2.304 1.186 1.00 62.14 H new ATOM 0 HD12 LEU A 7 -11.335 -2.569 0.565 1.00 62.14 H new ATOM 0 HD13 LEU A 7 -11.852 -3.350 2.078 1.00 62.14 H new ATOM 0 HD21 LEU A 7 -13.356 -0.896 3.176 1.00 41.54 H new ATOM 0 HD22 LEU A 7 -12.240 -1.885 4.147 1.00 41.54 H new ATOM 0 HD23 LEU A 7 -11.982 -0.129 4.007 1.00 41.54 H new ATOM 110 N GLN A 8 -7.900 0.969 2.125 1.00 62.42 N ATOM 111 CA GLN A 8 -7.668 2.405 2.028 1.00 23.34 C ATOM 112 C GLN A 8 -6.555 2.710 1.031 1.00 63.12 C ATOM 113 O GLN A 8 -5.980 3.800 1.040 1.00 54.53 O ATOM 114 CB GLN A 8 -7.312 2.981 3.400 1.00 65.24 C ATOM 115 CG GLN A 8 -8.405 2.796 4.440 1.00 54.45 C ATOM 116 CD GLN A 8 -9.525 3.806 4.294 1.00 21.34 C ATOM 117 OE1 GLN A 8 -10.258 3.802 3.305 1.00 71.14 O ATOM 118 NE2 GLN A 8 -9.664 4.683 5.283 1.00 73.04 N ATOM 0 H GLN A 8 -7.314 0.493 2.811 1.00 62.42 H new ATOM 0 HA GLN A 8 -8.587 2.872 1.674 1.00 23.34 H new ATOM 0 HB2 GLN A 8 -6.398 2.507 3.758 1.00 65.24 H new ATOM 0 HB3 GLN A 8 -7.099 4.045 3.294 1.00 65.24 H new ATOM 0 HG2 GLN A 8 -8.815 1.790 4.356 1.00 54.45 H new ATOM 0 HG3 GLN A 8 -7.971 2.881 5.436 1.00 54.45 H new ATOM 0 HE21 GLN A 8 -9.035 4.651 6.085 1.00 73.04 H new ATOM 0 HE22 GLN A 8 -10.400 5.388 5.240 1.00 73.04 H new ATOM 127 N SER A 9 -6.253 1.740 0.173 1.00 21.45 N ATOM 128 CA SER A 9 -5.205 1.904 -0.828 1.00 73.14 C ATOM 129 C SER A 9 -3.935 2.468 -0.197 1.00 54.23 C ATOM 130 O SER A 9 -3.579 3.626 -0.418 1.00 14.43 O ATOM 131 CB SER A 9 -5.683 2.825 -1.951 1.00 1.40 C ATOM 132 OG SER A 9 -5.867 4.150 -1.483 1.00 75.53 O ATOM 0 H SER A 9 -6.719 0.833 0.151 1.00 21.45 H new ATOM 0 HA SER A 9 -4.978 0.923 -1.245 1.00 73.14 H new ATOM 0 HB2 SER A 9 -4.956 2.821 -2.763 1.00 1.40 H new ATOM 0 HB3 SER A 9 -6.620 2.448 -2.361 1.00 1.40 H new ATOM 0 HG SER A 9 -5.305 4.299 -0.694 1.00 75.53 H new ATOM 138 N CYS A 10 -3.255 1.641 0.590 1.00 53.33 N ATOM 139 CA CYS A 10 -2.025 2.055 1.254 1.00 40.22 C ATOM 140 C CYS A 10 -0.959 2.441 0.232 1.00 4.04 C ATOM 141 O CYS A 10 -0.943 1.930 -0.888 1.00 13.45 O ATOM 142 CB CYS A 10 -1.503 0.932 2.152 1.00 43.05 C ATOM 143 SG CYS A 10 -0.123 1.425 3.233 1.00 24.12 S ATOM 0 H CYS A 10 -3.535 0.680 0.783 1.00 53.33 H new ATOM 0 HA CYS A 10 -2.248 2.928 1.868 1.00 40.22 H new ATOM 0 HB2 CYS A 10 -2.322 0.566 2.771 1.00 43.05 H new ATOM 0 HB3 CYS A 10 -1.180 0.101 1.525 1.00 43.05 H new ATOM 148 N PHE A 11 -0.070 3.347 0.627 1.00 73.35 N ATOM 149 CA PHE A 11 0.999 3.802 -0.253 1.00 4.05 C ATOM 150 C PHE A 11 2.247 2.940 -0.086 1.00 62.41 C ATOM 151 O PHE A 11 2.466 2.316 0.953 1.00 25.31 O ATOM 152 CB PHE A 11 1.335 5.267 0.034 1.00 63.32 C ATOM 153 CG PHE A 11 0.475 6.239 -0.721 1.00 22.41 C ATOM 154 CD1 PHE A 11 -0.834 6.473 -0.332 1.00 13.21 C ATOM 155 CD2 PHE A 11 0.975 6.919 -1.820 1.00 11.22 C ATOM 156 CE1 PHE A 11 -1.629 7.366 -1.026 1.00 62.53 C ATOM 157 CE2 PHE A 11 0.186 7.814 -2.517 1.00 42.34 C ATOM 158 CZ PHE A 11 -1.118 8.038 -2.119 1.00 61.53 C ATOM 0 H PHE A 11 -0.069 3.780 1.551 1.00 73.35 H new ATOM 0 HA PHE A 11 0.652 3.710 -1.282 1.00 4.05 H new ATOM 0 HB2 PHE A 11 1.228 5.453 1.103 1.00 63.32 H new ATOM 0 HB3 PHE A 11 2.380 5.448 -0.218 1.00 63.32 H new ATOM 0 HD1 PHE A 11 -1.238 5.952 0.523 1.00 13.21 H new ATOM 0 HD2 PHE A 11 1.994 6.747 -2.136 1.00 11.22 H new ATOM 0 HE1 PHE A 11 -2.648 7.538 -0.714 1.00 62.53 H new ATOM 0 HE2 PHE A 11 0.588 8.338 -3.372 1.00 42.34 H new ATOM 0 HZ PHE A 11 -1.737 8.737 -2.662 1.00 61.53 H new ATOM 168 N PRO A 12 3.085 2.902 -1.132 1.00 74.31 N ATOM 169 CA PRO A 12 4.325 2.120 -1.126 1.00 31.01 C ATOM 170 C PRO A 12 5.373 2.702 -0.183 1.00 13.30 C ATOM 171 O PRO A 12 5.503 3.920 -0.061 1.00 4.00 O ATOM 172 CB PRO A 12 4.805 2.206 -2.576 1.00 41.43 C ATOM 173 CG PRO A 12 4.210 3.467 -3.099 1.00 4.12 C ATOM 174 CD PRO A 12 2.887 3.621 -2.402 1.00 60.50 C ATOM 0 HA PRO A 12 4.162 1.101 -0.776 1.00 31.01 H new ATOM 0 HB2 PRO A 12 5.893 2.229 -2.632 1.00 41.43 H new ATOM 0 HB3 PRO A 12 4.474 1.343 -3.154 1.00 41.43 H new ATOM 0 HG2 PRO A 12 4.859 4.318 -2.896 1.00 4.12 H new ATOM 0 HG3 PRO A 12 4.078 3.417 -4.180 1.00 4.12 H new ATOM 0 HD2 PRO A 12 2.640 4.670 -2.236 1.00 60.50 H new ATOM 0 HD3 PRO A 12 2.073 3.190 -2.985 1.00 60.50 H new ATOM 182 N ASP A 13 6.117 1.825 0.481 1.00 72.13 N ATOM 183 CA ASP A 13 7.155 2.251 1.412 1.00 32.33 C ATOM 184 C ASP A 13 8.360 1.319 1.347 1.00 22.25 C ATOM 185 O ASP A 13 8.821 0.812 2.370 1.00 60.12 O ATOM 186 CB ASP A 13 6.604 2.294 2.839 1.00 53.14 C ATOM 187 CG ASP A 13 5.842 3.573 3.128 1.00 51.35 C ATOM 188 OD1 ASP A 13 6.155 4.604 2.499 1.00 4.31 O ATOM 189 OD2 ASP A 13 4.932 3.541 3.984 1.00 3.24 O ATOM 0 H ASP A 13 6.021 0.814 0.392 1.00 72.13 H new ATOM 0 HA ASP A 13 7.477 3.252 1.125 1.00 32.33 H new ATOM 0 HB2 ASP A 13 5.946 1.439 2.997 1.00 53.14 H new ATOM 0 HB3 ASP A 13 7.428 2.198 3.546 1.00 53.14 H new