USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 112 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 Set 1.1: A 4 CYS SG : rot 180:sc= 0.141 USER MOD Set 1.2: A 8 CYS SG : rot 180:sc= -0.0142 USER MOD Set 1.3: A 10 CYS SG : rot 37:sc= 0.899 USER MOD Set 1.4: A 14 CYS SG : rot 52:sc= 0.188 USER MOD Set 1.5: A 20 CYS SG : rot 180:sc= 0.313 USER MOD Set 1.6: A 22 CYS SG : rot 64:sc= 0.445 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.212 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 4.772 0.634 -3.363 1.00 61.24 N ATOM 27 CA CYS A 4 4.106 1.503 -2.413 1.00 13.13 C ATOM 28 C CYS A 4 5.082 2.566 -1.918 1.00 74.25 C ATOM 29 O CYS A 4 6.273 2.486 -2.214 1.00 42.12 O ATOM 30 CB CYS A 4 3.515 0.682 -1.272 1.00 52.32 C ATOM 31 SG CYS A 4 2.082 1.549 -0.597 1.00 13.31 S ATOM 0 HA CYS A 4 3.277 2.017 -2.899 1.00 13.13 H new ATOM 0 HB2 CYS A 4 3.222 -0.304 -1.632 1.00 52.32 H new ATOM 0 HB3 CYS A 4 4.262 0.529 -0.493 1.00 52.32 H new ATOM 0 HG CYS A 4 1.572 0.853 0.375 1.00 13.31 H new ATOM 36 N ASP A 5 4.591 3.545 -1.155 1.00 1.20 N ATOM 37 CA ASP A 5 5.395 4.635 -0.620 1.00 70.40 C ATOM 38 C ASP A 5 4.821 4.992 0.732 1.00 73.25 C ATOM 39 O ASP A 5 3.660 4.681 1.011 1.00 20.42 O ATOM 40 CB ASP A 5 5.320 5.863 -1.523 1.00 23.14 C ATOM 41 CG ASP A 5 5.866 5.538 -2.903 1.00 60.11 C ATOM 42 OD1 ASP A 5 7.103 5.600 -3.063 1.00 34.52 O ATOM 43 OD2 ASP A 5 5.068 5.150 -3.791 1.00 21.11 O ATOM 0 H ASP A 5 3.608 3.599 -0.890 1.00 1.20 H new ATOM 0 HA ASP A 5 6.438 4.324 -0.551 1.00 70.40 H new ATOM 0 HB2 ASP A 5 4.287 6.201 -1.604 1.00 23.14 H new ATOM 0 HB3 ASP A 5 5.889 6.682 -1.083 1.00 23.14 H new ATOM 48 N ASP A 6 5.601 5.659 1.564 1.00 51.23 N ATOM 49 CA ASP A 6 5.206 6.066 2.907 1.00 62.21 C ATOM 50 C ASP A 6 4.033 7.045 2.902 1.00 72.10 C ATOM 51 O ASP A 6 3.189 6.984 3.799 1.00 2.32 O ATOM 52 CB ASP A 6 6.398 6.700 3.624 1.00 40.03 C ATOM 53 CG ASP A 6 6.583 8.166 3.221 1.00 4.22 C ATOM 54 OD1 ASP A 6 6.822 8.444 2.023 1.00 54.43 O ATOM 55 OD2 ASP A 6 6.316 9.011 4.103 1.00 33.22 O ATOM 0 H ASP A 6 6.551 5.941 1.321 1.00 51.23 H new ATOM 0 HA ASP A 6 4.879 5.169 3.433 1.00 62.21 H new ATOM 0 HB2 ASP A 6 6.252 6.634 4.702 1.00 40.03 H new ATOM 0 HB3 ASP A 6 7.304 6.141 3.390 1.00 40.03 H new ATOM 60 N LYS A 7 3.918 7.867 1.852 1.00 35.21 N ATOM 61 CA LYS A 7 2.868 8.877 1.690 1.00 41.54 C ATOM 62 C LYS A 7 1.496 8.249 1.859 1.00 22.00 C ATOM 63 O LYS A 7 0.609 8.813 2.491 1.00 72.25 O ATOM 64 CB LYS A 7 2.957 9.545 0.305 1.00 30.44 C ATOM 65 CG LYS A 7 4.347 10.095 -0.030 1.00 2.14 C ATOM 66 CD LYS A 7 4.394 10.819 -1.382 1.00 22.10 C ATOM 67 CE LYS A 7 4.180 12.330 -1.243 1.00 41.31 C ATOM 68 NZ LYS A 7 4.192 12.989 -2.563 1.00 15.40 N ATOM 0 H LYS A 7 4.572 7.846 1.070 1.00 35.21 H new ATOM 0 HA LYS A 7 3.015 9.636 2.458 1.00 41.54 H new ATOM 0 HB2 LYS A 7 2.671 8.820 -0.457 1.00 30.44 H new ATOM 0 HB3 LYS A 7 2.234 10.359 0.258 1.00 30.44 H new ATOM 0 HG2 LYS A 7 4.659 10.783 0.756 1.00 2.14 H new ATOM 0 HG3 LYS A 7 5.064 9.274 -0.038 1.00 2.14 H new ATOM 0 HD2 LYS A 7 5.357 10.633 -1.857 1.00 22.10 H new ATOM 0 HD3 LYS A 7 3.629 10.405 -2.039 1.00 22.10 H new ATOM 0 HE2 LYS A 7 3.229 12.522 -0.745 1.00 41.31 H new ATOM 0 HE3 LYS A 7 4.961 12.755 -0.613 1.00 41.31 H new ATOM 0 HZ1 LYS A 7 4.045 14.011 -2.442 1.00 15.40 H new ATOM 0 HZ2 LYS A 7 5.109 12.823 -3.025 1.00 15.40 H new ATOM 0 HZ3 LYS A 7 3.431 12.597 -3.153 1.00 15.40 H new ATOM 82 N CYS A 8 1.356 7.034 1.323 1.00 2.34 N ATOM 83 CA CYS A 8 0.125 6.276 1.373 1.00 2.32 C ATOM 84 C CYS A 8 -0.399 6.057 2.803 1.00 41.44 C ATOM 85 O CYS A 8 -1.614 5.955 2.968 1.00 43.40 O ATOM 86 CB CYS A 8 0.303 4.952 0.632 1.00 42.20 C ATOM 87 SG CYS A 8 -0.741 3.613 1.253 1.00 70.13 S ATOM 0 H CYS A 8 2.112 6.551 0.837 1.00 2.34 H new ATOM 0 HA CYS A 8 -0.641 6.868 0.872 1.00 2.32 H new ATOM 0 HB2 CYS A 8 0.086 5.107 -0.425 1.00 42.20 H new ATOM 0 HB3 CYS A 8 1.347 4.646 0.701 1.00 42.20 H new ATOM 0 HG CYS A 8 -0.520 2.534 0.562 1.00 70.13 H new ATOM 92 N GLY A 9 0.469 5.877 3.807 1.00 30.52 N ATOM 93 CA GLY A 9 0.010 5.662 5.184 1.00 71.14 C ATOM 94 C GLY A 9 0.207 4.237 5.706 1.00 71.02 C ATOM 95 O GLY A 9 -0.599 3.720 6.480 1.00 75.14 O ATOM 0 H GLY A 9 1.483 5.876 3.693 1.00 30.52 H new ATOM 0 HA2 GLY A 9 0.539 6.352 5.841 1.00 71.14 H new ATOM 0 HA3 GLY A 9 -1.049 5.914 5.244 1.00 71.14 H new ATOM 99 N CYS A 10 1.188 3.515 5.176 1.00 4.32 N ATOM 100 CA CYS A 10 1.564 2.173 5.567 1.00 44.30 C ATOM 101 C CYS A 10 3.032 1.992 5.176 1.00 74.41 C ATOM 102 O CYS A 10 3.543 2.775 4.368 1.00 41.13 O ATOM 103 CB CYS A 10 0.645 1.156 4.882 1.00 22.54 C ATOM 104 SG CYS A 10 1.169 0.460 3.288 1.00 45.12 S ATOM 0 H CYS A 10 1.771 3.876 4.421 1.00 4.32 H new ATOM 0 HA CYS A 10 1.454 2.013 6.640 1.00 44.30 H new ATOM 0 HB2 CYS A 10 0.493 0.327 5.573 1.00 22.54 H new ATOM 0 HB3 CYS A 10 -0.325 1.631 4.735 1.00 22.54 H new ATOM 0 HG CYS A 10 2.458 0.288 3.292 1.00 45.12 H new ATOM 109 N ALA A 11 3.682 0.938 5.657 1.00 23.43 N ATOM 110 CA ALA A 11 5.069 0.663 5.328 1.00 32.30 C ATOM 111 C ALA A 11 5.243 0.513 3.815 1.00 13.41 C ATOM 112 O ALA A 11 4.312 0.120 3.093 1.00 21.14 O ATOM 113 CB ALA A 11 5.525 -0.626 6.017 1.00 33.24 C ATOM 0 H ALA A 11 3.260 0.253 6.285 1.00 23.43 H new ATOM 0 HA ALA A 11 5.675 1.499 5.676 1.00 32.30 H new ATOM 0 HB1 ALA A 11 6.567 -0.825 5.765 1.00 33.24 H new ATOM 0 HB2 ALA A 11 5.428 -0.515 7.097 1.00 33.24 H new ATOM 0 HB3 ALA A 11 4.905 -1.457 5.681 1.00 33.24 H new ATOM 119 N VAL A 12 6.446 0.841 3.356 1.00 21.33 N ATOM 120 CA VAL A 12 6.846 0.746 1.967 1.00 41.53 C ATOM 121 C VAL A 12 6.964 -0.736 1.588 1.00 61.03 C ATOM 122 O VAL A 12 6.255 -1.109 0.649 1.00 22.42 O ATOM 123 CB VAL A 12 8.133 1.554 1.704 1.00 55.35 C ATOM 124 CG1 VAL A 12 8.603 1.372 0.255 1.00 54.41 C ATOM 125 CG2 VAL A 12 7.864 3.041 1.969 1.00 44.31 C ATOM 0 H VAL A 12 7.188 1.190 3.963 1.00 21.33 H new ATOM 0 HA VAL A 12 6.090 1.194 1.323 1.00 41.53 H new ATOM 0 HB VAL A 12 8.914 1.191 2.372 1.00 55.35 H new ATOM 0 HG11 VAL A 12 9.512 1.951 0.092 1.00 54.41 H new ATOM 0 HG12 VAL A 12 8.806 0.317 0.068 1.00 54.41 H new ATOM 0 HG13 VAL A 12 7.825 1.718 -0.426 1.00 54.41 H new ATOM 0 HG21 VAL A 12 8.773 3.614 1.784 1.00 44.31 H new ATOM 0 HG22 VAL A 12 7.073 3.391 1.306 1.00 44.31 H new ATOM 0 HG23 VAL A 12 7.555 3.176 3.006 1.00 44.31 H new ATOM 135 N PRO A 13 7.772 -1.578 2.280 1.00 34.45 N ATOM 136 CA PRO A 13 7.921 -2.990 1.950 1.00 61.42 C ATOM 137 C PRO A 13 6.623 -3.708 2.296 1.00 10.34 C ATOM 138 O PRO A 13 6.411 -4.192 3.416 1.00 53.35 O ATOM 139 CB PRO A 13 9.126 -3.511 2.740 1.00 41.24 C ATOM 140 CG PRO A 13 9.115 -2.611 3.965 1.00 1.41 C ATOM 141 CD PRO A 13 8.651 -1.271 3.405 1.00 21.44 C ATOM 0 HA PRO A 13 8.105 -3.162 0.889 1.00 61.42 H new ATOM 0 HB2 PRO A 13 9.016 -4.562 3.005 1.00 41.24 H new ATOM 0 HB3 PRO A 13 10.054 -3.420 2.175 1.00 41.24 H new ATOM 0 HG2 PRO A 13 8.437 -2.984 4.733 1.00 1.41 H new ATOM 0 HG3 PRO A 13 10.103 -2.538 4.420 1.00 1.41 H new ATOM 0 HD2 PRO A 13 8.123 -0.694 4.164 1.00 21.44 H new ATOM 0 HD3 PRO A 13 9.501 -0.670 3.082 1.00 21.44 H new ATOM 149 N CYS A 14 5.725 -3.730 1.326 1.00 30.22 N ATOM 150 CA CYS A 14 4.422 -4.331 1.423 1.00 3.14 C ATOM 151 C CYS A 14 4.432 -5.823 1.123 1.00 34.13 C ATOM 152 O CYS A 14 4.943 -6.235 0.084 1.00 54.41 O ATOM 153 CB CYS A 14 3.496 -3.613 0.448 1.00 20.11 C ATOM 154 SG CYS A 14 2.706 -2.249 1.287 1.00 0.14 S ATOM 0 H CYS A 14 5.900 -3.309 0.413 1.00 30.22 H new ATOM 0 HA CYS A 14 4.075 -4.227 2.451 1.00 3.14 H new ATOM 0 HB2 CYS A 14 4.062 -3.250 -0.410 1.00 20.11 H new ATOM 0 HB3 CYS A 14 2.745 -4.304 0.065 1.00 20.11 H new ATOM 0 HG CYS A 14 3.608 -1.517 1.869 1.00 0.14 H new ATOM 159 N PRO A 15 3.822 -6.645 1.989 1.00 33.01 N ATOM 160 CA PRO A 15 3.741 -8.077 1.762 1.00 10.12 C ATOM 161 C PRO A 15 2.586 -8.383 0.790 1.00 23.04 C ATOM 162 O PRO A 15 2.442 -9.525 0.358 1.00 52.52 O ATOM 163 CB PRO A 15 3.509 -8.675 3.146 1.00 63.13 C ATOM 164 CG PRO A 15 2.648 -7.614 3.820 1.00 72.41 C ATOM 165 CD PRO A 15 3.182 -6.301 3.252 1.00 43.42 C ATOM 0 HA PRO A 15 4.637 -8.496 1.304 1.00 10.12 H new ATOM 0 HB2 PRO A 15 3.000 -9.638 3.093 1.00 63.13 H new ATOM 0 HB3 PRO A 15 4.445 -8.838 3.680 1.00 63.13 H new ATOM 0 HG2 PRO A 15 1.591 -7.750 3.589 1.00 72.41 H new ATOM 0 HG3 PRO A 15 2.745 -7.650 4.905 1.00 72.41 H new ATOM 0 HD2 PRO A 15 2.375 -5.584 3.099 1.00 43.42 H new ATOM 0 HD3 PRO A 15 3.893 -5.839 3.937 1.00 43.42 H new ATOM 173 N GLY A 16 1.749 -7.399 0.433 1.00 64.23 N ATOM 174 CA GLY A 16 0.641 -7.569 -0.481 1.00 45.14 C ATOM 175 C GLY A 16 0.028 -6.220 -0.860 1.00 23.11 C ATOM 176 O GLY A 16 0.231 -5.200 -0.175 1.00 42.34 O ATOM 0 H GLY A 16 1.836 -6.446 0.787 1.00 64.23 H new ATOM 0 HA2 GLY A 16 0.983 -8.082 -1.380 1.00 45.14 H new ATOM 0 HA3 GLY A 16 -0.119 -8.201 -0.022 1.00 45.14 H new ATOM 180 N GLY A 17 -0.751 -6.239 -1.945 1.00 62.55 N ATOM 181 CA GLY A 17 -1.428 -5.090 -2.532 1.00 41.33 C ATOM 182 C GLY A 17 -2.956 -5.125 -2.521 1.00 32.50 C ATOM 183 O GLY A 17 -3.544 -4.064 -2.730 1.00 63.33 O ATOM 0 H GLY A 17 -0.933 -7.101 -2.460 1.00 62.55 H new ATOM 0 HA2 GLY A 17 -1.103 -4.194 -2.003 1.00 41.33 H new ATOM 0 HA3 GLY A 17 -1.096 -4.988 -3.565 1.00 41.33 H new ATOM 187 N THR A 18 -3.625 -6.259 -2.274 1.00 21.50 N ATOM 188 CA THR A 18 -5.093 -6.285 -2.247 1.00 32.33 C ATOM 189 C THR A 18 -5.553 -6.300 -0.787 1.00 24.33 C ATOM 190 O THR A 18 -6.088 -5.301 -0.298 1.00 44.22 O ATOM 191 CB THR A 18 -5.682 -7.442 -3.080 1.00 31.22 C ATOM 192 OG1 THR A 18 -5.117 -7.484 -4.379 1.00 41.03 O ATOM 193 CG2 THR A 18 -7.190 -7.245 -3.242 1.00 72.01 C ATOM 0 H THR A 18 -3.180 -7.159 -2.092 1.00 21.50 H new ATOM 0 HA THR A 18 -5.478 -5.385 -2.726 1.00 32.33 H new ATOM 0 HB THR A 18 -5.458 -8.369 -2.553 1.00 31.22 H new ATOM 0 HG1 THR A 18 -5.509 -8.228 -4.882 1.00 41.03 H new ATOM 0 HG21 THR A 18 -7.603 -8.064 -3.831 1.00 72.01 H new ATOM 0 HG22 THR A 18 -7.663 -7.230 -2.260 1.00 72.01 H new ATOM 0 HG23 THR A 18 -7.381 -6.300 -3.751 1.00 72.01 H new ATOM 201 N GLY A 19 -5.274 -7.392 -0.071 1.00 1.14 N ATOM 202 CA GLY A 19 -5.640 -7.597 1.324 1.00 71.23 C ATOM 203 C GLY A 19 -5.172 -6.503 2.285 1.00 12.14 C ATOM 204 O GLY A 19 -5.859 -6.241 3.274 1.00 44.43 O ATOM 0 H GLY A 19 -4.768 -8.185 -0.466 1.00 1.14 H new ATOM 0 HA2 GLY A 19 -6.725 -7.678 1.391 1.00 71.23 H new ATOM 0 HA3 GLY A 19 -5.228 -8.550 1.655 1.00 71.23 H new ATOM 208 N CYS A 20 -4.040 -5.845 2.019 1.00 71.45 N ATOM 209 CA CYS A 20 -3.525 -4.766 2.864 1.00 53.11 C ATOM 210 C CYS A 20 -4.561 -3.611 2.938 1.00 64.01 C ATOM 211 O CYS A 20 -5.488 -3.567 2.126 1.00 42.43 O ATOM 212 CB CYS A 20 -2.194 -4.312 2.244 1.00 50.11 C ATOM 213 SG CYS A 20 -1.269 -3.080 3.173 1.00 43.34 S ATOM 0 H CYS A 20 -3.454 -6.047 1.209 1.00 71.45 H new ATOM 0 HA CYS A 20 -3.357 -5.098 3.889 1.00 53.11 H new ATOM 0 HB2 CYS A 20 -1.560 -5.189 2.111 1.00 50.11 H new ATOM 0 HB3 CYS A 20 -2.397 -3.912 1.251 1.00 50.11 H new ATOM 0 HG CYS A 20 -0.172 -2.792 2.538 1.00 43.34 H new ATOM 218 N ARG A 21 -4.419 -2.630 3.849 1.00 30.52 N ATOM 219 CA ARG A 21 -5.366 -1.504 3.945 1.00 32.40 C ATOM 220 C ARG A 21 -4.776 -0.335 3.176 1.00 14.33 C ATOM 221 O ARG A 21 -4.457 0.702 3.757 1.00 42.21 O ATOM 222 CB ARG A 21 -5.786 -1.140 5.389 1.00 71.53 C ATOM 223 CG ARG A 21 -4.663 -0.946 6.422 1.00 73.41 C ATOM 224 CD ARG A 21 -5.076 0.013 7.545 1.00 64.14 C ATOM 225 NE ARG A 21 -5.057 1.418 7.098 1.00 0.03 N ATOM 226 CZ ARG A 21 -6.053 2.311 7.156 1.00 72.23 C ATOM 227 NH1 ARG A 21 -7.231 1.991 7.681 1.00 12.44 N ATOM 228 NH2 ARG A 21 -5.870 3.537 6.689 1.00 52.43 N ATOM 0 H ARG A 21 -3.659 -2.595 4.528 1.00 30.52 H new ATOM 0 HA ARG A 21 -6.312 -1.805 3.494 1.00 32.40 H new ATOM 0 HB2 ARG A 21 -6.370 -0.221 5.349 1.00 71.53 H new ATOM 0 HB3 ARG A 21 -6.450 -1.923 5.755 1.00 71.53 H new ATOM 0 HG2 ARG A 21 -4.393 -1.911 6.850 1.00 73.41 H new ATOM 0 HG3 ARG A 21 -3.774 -0.559 5.923 1.00 73.41 H new ATOM 0 HD2 ARG A 21 -6.076 -0.244 7.894 1.00 64.14 H new ATOM 0 HD3 ARG A 21 -4.402 -0.108 8.393 1.00 64.14 H new ATOM 0 HE ARG A 21 -4.180 1.749 6.696 1.00 0.03 H new ATOM 0 HH11 ARG A 21 -7.388 1.052 8.048 1.00 12.44 H new ATOM 0 HH12 ARG A 21 -7.979 2.684 7.717 1.00 12.44 H new ATOM 0 HH21 ARG A 21 -4.971 3.800 6.286 1.00 52.43 H new ATOM 0 HH22 ARG A 21 -6.628 4.218 6.733 1.00 52.43 H new ATOM 242 N CYS A 22 -4.431 -0.562 1.907 1.00 62.13 N ATOM 243 CA CYS A 22 -3.863 0.478 1.061 1.00 53.54 C ATOM 244 C CYS A 22 -4.914 1.370 0.441 1.00 63.41 C ATOM 245 O CYS A 22 -4.554 2.450 -0.026 1.00 4.03 O ATOM 246 CB CYS A 22 -3.018 -0.121 -0.043 1.00 52.40 C ATOM 247 SG CYS A 22 -1.328 -0.476 0.472 1.00 71.23 S ATOM 0 H CYS A 22 -4.538 -1.465 1.444 1.00 62.13 H new ATOM 0 HA CYS A 22 -3.243 1.089 1.717 1.00 53.54 H new ATOM 0 HB2 CYS A 22 -3.486 -1.042 -0.391 1.00 52.40 H new ATOM 0 HB3 CYS A 22 -2.997 0.566 -0.889 1.00 52.40 H new ATOM 0 HG CYS A 22 -1.340 -1.378 1.408 1.00 71.23 H new ATOM 252 N THR A 23 -6.155 0.900 0.389 1.00 13.11 N ATOM 253 CA THR A 23 -7.287 1.623 -0.146 1.00 21.21 C ATOM 254 C THR A 23 -7.003 2.254 -1.519 1.00 42.24 C ATOM 255 O THR A 23 -7.498 3.336 -1.823 1.00 3.33 O ATOM 256 CB THR A 23 -7.805 2.567 0.966 1.00 21.22 C ATOM 257 OG1 THR A 23 -6.812 3.090 1.830 1.00 4.31 O ATOM 258 CG2 THR A 23 -8.767 1.798 1.867 1.00 43.41 C ATOM 0 H THR A 23 -6.402 -0.028 0.732 1.00 13.11 H new ATOM 0 HA THR A 23 -8.106 0.950 -0.399 1.00 21.21 H new ATOM 0 HB THR A 23 -8.258 3.399 0.427 1.00 21.22 H new ATOM 0 HG1 THR A 23 -7.232 3.674 2.496 1.00 4.31 H new ATOM 0 HG21 THR A 23 -9.136 2.458 2.653 1.00 43.41 H new ATOM 0 HG22 THR A 23 -9.607 1.434 1.275 1.00 43.41 H new ATOM 0 HG23 THR A 23 -8.247 0.953 2.317 1.00 43.41 H new