USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 56 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 1 CYS N :NH3+ 153:sc= 0.51 (180deg=0.138) USER MOD Single : A 2 THR OG1 : rot -46:sc= 0.72 USER MOD Single : A 4 SER OG : rot 180:sc= 0.124 USER MOD Single : A 10 HIS : no HD1:sc= -0.121 K(o=-0.12,f=-0.92) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.356 -2.554 0.141 1.00 40.33 N ATOM 2 CA CYS A 1 1.557 -1.754 -0.073 1.00 11.34 C ATOM 3 C CYS A 1 2.737 -2.641 -0.460 1.00 44.14 C ATOM 4 O CYS A 1 2.647 -3.867 -0.422 1.00 53.20 O ATOM 5 CB CYS A 1 1.895 -0.956 1.187 1.00 12.05 C ATOM 6 SG CYS A 1 0.480 -0.056 1.900 1.00 72.14 S ATOM 0 H1 CYS A 1 -0.272 -2.065 0.810 1.00 40.33 H new ATOM 0 H2 CYS A 1 -0.138 -2.687 -0.764 1.00 40.33 H new ATOM 0 H3 CYS A 1 0.621 -3.481 0.530 1.00 40.33 H new ATOM 0 HA CYS A 1 1.362 -1.061 -0.891 1.00 11.34 H new ATOM 0 HB2 CYS A 1 2.295 -1.637 1.939 1.00 12.05 H new ATOM 0 HB3 CYS A 1 2.684 -0.242 0.951 1.00 12.05 H new ATOM 10 N THR A 2 3.847 -2.009 -0.831 1.00 44.34 N ATOM 11 CA THR A 2 5.046 -2.738 -1.226 1.00 55.21 C ATOM 12 C THR A 2 6.228 -2.374 -0.336 1.00 65.12 C ATOM 13 O THR A 2 7.362 -2.780 -0.596 1.00 14.55 O ATOM 14 CB THR A 2 5.418 -2.456 -2.694 1.00 44.40 C ATOM 15 OG1 THR A 2 6.469 -3.333 -3.110 1.00 62.41 O ATOM 16 CG2 THR A 2 5.856 -1.010 -2.873 1.00 2.14 C ATOM 0 H THR A 2 3.940 -0.994 -0.866 1.00 44.34 H new ATOM 0 HA THR A 2 4.822 -3.799 -1.113 1.00 55.21 H new ATOM 0 HB THR A 2 4.535 -2.630 -3.309 1.00 44.40 H new ATOM 0 HG1 THR A 2 7.168 -3.355 -2.423 1.00 62.41 H new ATOM 0 HG21 THR A 2 6.114 -0.835 -3.917 1.00 2.14 H new ATOM 0 HG22 THR A 2 5.042 -0.345 -2.583 1.00 2.14 H new ATOM 0 HG23 THR A 2 6.726 -0.813 -2.247 1.00 2.14 H new ATOM 24 N ALA A 3 5.958 -1.607 0.717 1.00 21.51 N ATOM 25 CA ALA A 3 6.999 -1.192 1.647 1.00 64.42 C ATOM 26 C ALA A 3 8.212 -0.640 0.903 1.00 1.45 C ATOM 27 O ALA A 3 9.295 -1.223 0.944 1.00 33.35 O ATOM 28 CB ALA A 3 7.409 -2.356 2.535 1.00 33.44 C ATOM 0 H ALA A 3 5.026 -1.261 0.946 1.00 21.51 H new ATOM 0 HA ALA A 3 6.595 -0.396 2.273 1.00 64.42 H new ATOM 0 HB1 ALA A 3 8.188 -2.031 3.225 1.00 33.44 H new ATOM 0 HB2 ALA A 3 6.545 -2.704 3.101 1.00 33.44 H new ATOM 0 HB3 ALA A 3 7.789 -3.169 1.917 1.00 33.44 H new ATOM 34 N SER A 4 8.021 0.486 0.225 1.00 44.31 N ATOM 35 CA SER A 4 9.098 1.115 -0.532 1.00 32.40 C ATOM 36 C SER A 4 9.442 2.484 0.046 1.00 52.44 C ATOM 37 O SER A 4 8.884 2.898 1.062 1.00 3.53 O ATOM 38 CB SER A 4 8.703 1.254 -2.004 1.00 14.42 C ATOM 39 OG SER A 4 9.817 1.620 -2.798 1.00 51.23 O ATOM 0 H SER A 4 7.131 0.982 0.184 1.00 44.31 H new ATOM 0 HA SER A 4 9.979 0.478 -0.459 1.00 32.40 H new ATOM 0 HB2 SER A 4 8.290 0.311 -2.364 1.00 14.42 H new ATOM 0 HB3 SER A 4 7.919 2.004 -2.104 1.00 14.42 H new ATOM 0 HG SER A 4 9.539 1.701 -3.734 1.00 51.23 H new ATOM 44 N ILE A 5 10.364 3.182 -0.610 1.00 12.51 N ATOM 45 CA ILE A 5 10.781 4.505 -0.163 1.00 2.25 C ATOM 46 C ILE A 5 10.945 5.457 -1.341 1.00 53.44 C ATOM 47 O ILE A 5 11.934 5.416 -2.072 1.00 34.13 O ATOM 48 CB ILE A 5 12.105 4.442 0.621 1.00 42.14 C ATOM 49 CG1 ILE A 5 11.952 3.551 1.855 1.00 74.34 C ATOM 50 CG2 ILE A 5 12.549 5.841 1.023 1.00 71.34 C ATOM 51 CD1 ILE A 5 10.977 4.094 2.876 1.00 32.22 C ATOM 0 H ILE A 5 10.836 2.853 -1.452 1.00 12.51 H new ATOM 0 HA ILE A 5 9.996 4.878 0.495 1.00 2.25 H new ATOM 0 HB ILE A 5 12.871 4.009 -0.023 1.00 42.14 H new ATOM 0 HG12 ILE A 5 11.622 2.561 1.540 1.00 74.34 H new ATOM 0 HG13 ILE A 5 12.927 3.426 2.326 1.00 74.34 H new ATOM 0 HG21 ILE A 5 13.486 5.780 1.576 1.00 71.34 H new ATOM 0 HG22 ILE A 5 12.694 6.448 0.129 1.00 71.34 H new ATOM 0 HG23 ILE A 5 11.785 6.298 1.652 1.00 71.34 H new ATOM 0 HD11 ILE A 5 10.919 3.411 3.723 1.00 32.22 H new ATOM 0 HD12 ILE A 5 11.317 5.071 3.220 1.00 32.22 H new ATOM 0 HD13 ILE A 5 9.991 4.192 2.421 1.00 32.22 H new ATOM 62 N PRO A 6 9.951 6.339 -1.532 1.00 50.15 N ATOM 63 CA PRO A 6 8.768 6.398 -0.668 1.00 72.11 C ATOM 64 C PRO A 6 7.859 5.187 -0.849 1.00 75.12 C ATOM 65 O PRO A 6 7.763 4.608 -1.932 1.00 5.13 O ATOM 66 CB PRO A 6 8.058 7.672 -1.128 1.00 51.34 C ATOM 67 CG PRO A 6 8.498 7.866 -2.538 1.00 63.34 C ATOM 68 CD PRO A 6 9.908 7.346 -2.606 1.00 64.13 C ATOM 0 HA PRO A 6 9.034 6.399 0.389 1.00 72.11 H new ATOM 0 HB2 PRO A 6 6.975 7.567 -1.063 1.00 51.34 H new ATOM 0 HB3 PRO A 6 8.333 8.524 -0.507 1.00 51.34 H new ATOM 0 HG2 PRO A 6 7.849 7.326 -3.227 1.00 63.34 H new ATOM 0 HG3 PRO A 6 8.456 8.918 -2.819 1.00 63.34 H new ATOM 0 HD2 PRO A 6 10.128 6.906 -3.579 1.00 64.13 H new ATOM 0 HD3 PRO A 6 10.637 8.139 -2.443 1.00 64.13 H new ATOM 73 N PRO A 7 7.174 4.793 0.236 1.00 41.23 N ATOM 74 CA PRO A 7 6.259 3.648 0.222 1.00 63.20 C ATOM 75 C PRO A 7 5.001 3.921 -0.595 1.00 5.13 C ATOM 76 O PRO A 7 4.576 5.068 -0.730 1.00 14.32 O ATOM 77 CB PRO A 7 5.907 3.457 1.700 1.00 43.13 C ATOM 78 CG PRO A 7 6.104 4.801 2.312 1.00 71.35 C ATOM 79 CD PRO A 7 7.240 5.437 1.558 1.00 52.52 C ATOM 0 HA PRO A 7 6.712 2.770 -0.239 1.00 63.20 H new ATOM 0 HB2 PRO A 7 4.880 3.113 1.821 1.00 43.13 H new ATOM 0 HB3 PRO A 7 6.550 2.711 2.167 1.00 43.13 H new ATOM 0 HG2 PRO A 7 5.198 5.402 2.233 1.00 71.35 H new ATOM 0 HG3 PRO A 7 6.339 4.716 3.373 1.00 71.35 H new ATOM 0 HD2 PRO A 7 7.119 6.518 1.485 1.00 52.52 H new ATOM 0 HD3 PRO A 7 8.198 5.256 2.046 1.00 52.52 H new ATOM 84 N ILE A 8 4.410 2.861 -1.134 1.00 14.14 N ATOM 85 CA ILE A 8 3.199 2.986 -1.936 1.00 62.24 C ATOM 86 C ILE A 8 2.145 1.973 -1.504 1.00 5.10 C ATOM 87 O ILE A 8 2.472 0.880 -1.044 1.00 5.31 O ATOM 88 CB ILE A 8 3.494 2.795 -3.435 1.00 53.23 C ATOM 89 CG1 ILE A 8 3.615 1.306 -3.768 1.00 43.23 C ATOM 90 CG2 ILE A 8 4.764 3.537 -3.825 1.00 23.44 C ATOM 91 CD1 ILE A 8 2.351 0.710 -4.343 1.00 12.34 C ATOM 0 H ILE A 8 4.750 1.905 -1.030 1.00 14.14 H new ATOM 0 HA ILE A 8 2.818 3.994 -1.774 1.00 62.24 H new ATOM 0 HB ILE A 8 2.665 3.210 -4.009 1.00 53.23 H new ATOM 0 HG12 ILE A 8 4.429 1.166 -4.479 1.00 43.23 H new ATOM 0 HG13 ILE A 8 3.885 0.761 -2.864 1.00 43.23 H new ATOM 0 HG21 ILE A 8 4.958 3.392 -4.888 1.00 23.44 H new ATOM 0 HG22 ILE A 8 4.641 4.601 -3.621 1.00 23.44 H new ATOM 0 HG23 ILE A 8 5.603 3.151 -3.247 1.00 23.44 H new ATOM 0 HD11 ILE A 8 2.511 -0.347 -4.555 1.00 12.34 H new ATOM 0 HD12 ILE A 8 1.538 0.817 -3.624 1.00 12.34 H new ATOM 0 HD13 ILE A 8 2.091 1.229 -5.265 1.00 12.34 H new ATOM 102 N CYS A 9 0.878 2.345 -1.654 1.00 73.05 N ATOM 103 CA CYS A 9 -0.226 1.469 -1.281 1.00 51.50 C ATOM 104 C CYS A 9 -1.138 1.204 -2.476 1.00 5.41 C ATOM 105 O CYS A 9 -1.583 2.134 -3.149 1.00 61.23 O ATOM 106 CB CYS A 9 -1.031 2.089 -0.137 1.00 75.34 C ATOM 107 SG CYS A 9 -0.406 1.673 1.521 1.00 3.04 S ATOM 0 H CYS A 9 0.590 3.248 -2.032 1.00 73.05 H new ATOM 0 HA CYS A 9 0.192 0.519 -0.949 1.00 51.50 H new ATOM 0 HB2 CYS A 9 -1.031 3.173 -0.252 1.00 75.34 H new ATOM 0 HB3 CYS A 9 -2.067 1.760 -0.216 1.00 75.34 H new ATOM 111 N HIS A 10 -1.414 -0.070 -2.731 1.00 12.24 N ATOM 112 CA HIS A 10 -2.275 -0.458 -3.843 1.00 34.01 C ATOM 113 C HIS A 10 -3.475 -1.261 -3.348 1.00 50.24 C ATOM 114 O HIS A 10 -3.991 -2.125 -4.055 1.00 61.23 O ATOM 115 CB HIS A 10 -1.485 -1.277 -4.866 1.00 2.04 C ATOM 116 CG HIS A 10 -0.629 -2.339 -4.248 1.00 62.20 C ATOM 117 ND1 HIS A 10 0.740 -2.388 -4.407 1.00 10.20 N ATOM 118 CD2 HIS A 10 -0.952 -3.394 -3.464 1.00 14.02 C ATOM 119 CE1 HIS A 10 1.221 -3.429 -3.750 1.00 73.03 C ATOM 120 NE2 HIS A 10 0.215 -4.055 -3.170 1.00 75.50 N ATOM 0 H HIS A 10 -1.054 -0.852 -2.183 1.00 12.24 H new ATOM 0 HA HIS A 10 -2.641 0.451 -4.321 1.00 34.01 H new ATOM 0 HB2 HIS A 10 -2.182 -1.743 -5.563 1.00 2.04 H new ATOM 0 HB3 HIS A 10 -0.854 -0.605 -5.448 1.00 2.04 H new ATOM 0 HD2 HIS A 10 -1.943 -3.665 -3.132 1.00 14.02 H new ATOM 0 HE1 HIS A 10 2.260 -3.718 -3.697 1.00 73.03 H new ATOM 0 HE2 HIS A 10 0.292 -4.895 -2.596 1.00 75.50 H new