USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 85 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 CYS H1 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD Set 1.1: A 2 THR OG1 : rot 121:sc= -0.137 USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0.0403 USER MOD Single : A 1 CYS N :NH3+ 160:sc= 0.463 (180deg=0.14) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.030 -1.057 2.975 1.00 22.13 N ATOM 2 CA CYS A 1 0.037 -0.309 2.322 1.00 64.24 C ATOM 3 C CYS A 1 1.402 -0.719 2.867 1.00 73.32 C ATOM 4 O CYS A 1 1.535 -1.074 4.039 1.00 12.54 O ATOM 5 CB CYS A 1 -0.171 1.194 2.519 1.00 43.22 C ATOM 6 SG CYS A 1 -1.861 1.765 2.144 1.00 61.21 S ATOM 0 H3 CYS A 1 -1.931 -0.552 2.856 1.00 22.13 H new ATOM 0 HA CYS A 1 0.007 -0.538 1.257 1.00 64.24 H new ATOM 0 HB2 CYS A 1 0.068 1.451 3.551 1.00 43.22 H new ATOM 0 HB3 CYS A 1 0.533 1.734 1.885 1.00 43.22 H new ATOM 10 N THR A 2 2.416 -0.668 2.008 1.00 34.13 N ATOM 11 CA THR A 2 3.770 -1.036 2.402 1.00 63.44 C ATOM 12 C THR A 2 4.704 0.168 2.348 1.00 52.44 C ATOM 13 O THR A 2 4.292 1.270 1.986 1.00 15.35 O ATOM 14 CB THR A 2 4.335 -2.149 1.501 1.00 33.02 C ATOM 15 OG1 THR A 2 4.220 -1.772 0.124 1.00 45.43 O ATOM 16 CG2 THR A 2 3.599 -3.461 1.735 1.00 65.24 C ATOM 0 H THR A 2 2.325 -0.375 1.035 1.00 34.13 H new ATOM 0 HA THR A 2 3.712 -1.403 3.427 1.00 63.44 H new ATOM 0 HB THR A 2 5.386 -2.290 1.752 1.00 33.02 H new ATOM 0 HG1 THR A 2 5.109 -1.764 -0.288 1.00 45.43 H new ATOM 0 HG21 THR A 2 4.016 -4.232 1.087 1.00 65.24 H new ATOM 0 HG22 THR A 2 3.713 -3.761 2.777 1.00 65.24 H new ATOM 0 HG23 THR A 2 2.541 -3.330 1.509 1.00 65.24 H new ATOM 24 N ALA A 3 5.963 -0.049 2.711 1.00 54.32 N ATOM 25 CA ALA A 3 6.957 1.018 2.700 1.00 12.21 C ATOM 26 C ALA A 3 7.944 0.839 1.553 1.00 22.21 C ATOM 27 O ALA A 3 9.150 1.010 1.727 1.00 73.42 O ATOM 28 CB ALA A 3 7.693 1.066 4.031 1.00 71.44 C ATOM 0 H ALA A 3 6.320 -0.954 3.017 1.00 54.32 H new ATOM 0 HA ALA A 3 6.437 1.964 2.550 1.00 12.21 H new ATOM 0 HB1 ALA A 3 8.432 1.867 4.009 1.00 71.44 H new ATOM 0 HB2 ALA A 3 6.980 1.252 4.834 1.00 71.44 H new ATOM 0 HB3 ALA A 3 8.195 0.114 4.204 1.00 71.44 H new ATOM 34 N SER A 4 7.424 0.491 0.380 1.00 1.42 N ATOM 35 CA SER A 4 8.261 0.284 -0.796 1.00 52.53 C ATOM 36 C SER A 4 8.868 1.601 -1.271 1.00 13.03 C ATOM 37 O SER A 4 8.724 2.634 -0.616 1.00 22.21 O ATOM 38 CB SER A 4 7.445 -0.349 -1.925 1.00 13.13 C ATOM 39 OG SER A 4 7.002 -1.648 -1.567 1.00 3.21 O ATOM 0 H SER A 4 6.427 0.347 0.219 1.00 1.42 H new ATOM 0 HA SER A 4 9.071 -0.391 -0.519 1.00 52.53 H new ATOM 0 HB2 SER A 4 6.586 0.281 -2.155 1.00 13.13 H new ATOM 0 HB3 SER A 4 8.051 -0.404 -2.829 1.00 13.13 H new ATOM 0 HG SER A 4 6.482 -2.031 -2.304 1.00 3.21 H new ATOM 44 N ILE A 5 9.546 1.555 -2.412 1.00 52.02 N ATOM 45 CA ILE A 5 10.174 2.745 -2.974 1.00 25.31 C ATOM 46 C ILE A 5 10.050 2.765 -4.494 1.00 33.11 C ATOM 47 O ILE A 5 10.880 2.213 -5.217 1.00 72.21 O ATOM 48 CB ILE A 5 11.663 2.830 -2.591 1.00 22.21 C ATOM 49 CG1 ILE A 5 11.820 2.856 -1.069 1.00 33.42 C ATOM 50 CG2 ILE A 5 12.302 4.062 -3.216 1.00 2.13 C ATOM 51 CD1 ILE A 5 11.225 4.087 -0.421 1.00 72.45 C ATOM 0 H ILE A 5 9.675 0.708 -2.965 1.00 52.02 H new ATOM 0 HA ILE A 5 9.650 3.605 -2.557 1.00 25.31 H new ATOM 0 HB ILE A 5 12.172 1.946 -2.975 1.00 22.21 H new ATOM 0 HG12 ILE A 5 11.347 1.969 -0.648 1.00 33.42 H new ATOM 0 HG13 ILE A 5 12.880 2.801 -0.820 1.00 33.42 H new ATOM 0 HG21 ILE A 5 13.354 4.108 -2.936 1.00 2.13 H new ATOM 0 HG22 ILE A 5 12.218 4.005 -4.301 1.00 2.13 H new ATOM 0 HG23 ILE A 5 11.792 4.957 -2.859 1.00 2.13 H new ATOM 0 HD11 ILE A 5 11.373 4.038 0.658 1.00 72.45 H new ATOM 0 HD12 ILE A 5 11.715 4.978 -0.814 1.00 72.45 H new ATOM 0 HD13 ILE A 5 10.158 4.133 -0.639 1.00 72.45 H new ATOM 62 N PRO A 6 8.990 3.419 -4.993 1.00 71.51 N ATOM 63 CA PRO A 6 7.997 4.079 -4.142 1.00 11.32 C ATOM 64 C PRO A 6 7.141 3.082 -3.369 1.00 5.34 C ATOM 65 O PRO A 6 7.114 1.887 -3.666 1.00 64.32 O ATOM 66 CB PRO A 6 7.137 4.859 -5.141 1.00 31.13 C ATOM 67 CG PRO A 6 7.284 4.120 -6.425 1.00 60.52 C ATOM 68 CD PRO A 6 8.681 3.562 -6.426 1.00 1.35 C ATOM 0 HA PRO A 6 8.464 4.703 -3.380 1.00 11.32 H new ATOM 0 HB2 PRO A 6 6.095 4.896 -4.822 1.00 31.13 H new ATOM 0 HB3 PRO A 6 7.478 5.890 -5.236 1.00 31.13 H new ATOM 0 HG2 PRO A 6 6.545 3.322 -6.503 1.00 60.52 H new ATOM 0 HG3 PRO A 6 7.128 4.783 -7.276 1.00 60.52 H new ATOM 0 HD2 PRO A 6 8.732 2.605 -6.946 1.00 1.35 H new ATOM 0 HD3 PRO A 6 9.382 4.233 -6.924 1.00 1.35 H new ATOM 73 N PRO A 7 6.422 3.581 -2.352 1.00 64.10 N ATOM 74 CA PRO A 7 5.552 2.750 -1.514 1.00 73.03 C ATOM 75 C PRO A 7 4.323 2.255 -2.269 1.00 4.31 C ATOM 76 O PRO A 7 3.952 2.814 -3.302 1.00 11.41 O ATOM 77 CB PRO A 7 5.141 3.695 -0.383 1.00 5.14 C ATOM 78 CG PRO A 7 5.261 5.060 -0.966 1.00 1.00 C ATOM 79 CD PRO A 7 6.405 4.996 -1.940 1.00 33.32 C ATOM 0 HA PRO A 7 6.057 1.847 -1.170 1.00 73.03 H new ATOM 0 HB2 PRO A 7 4.122 3.495 -0.051 1.00 5.14 H new ATOM 0 HB3 PRO A 7 5.789 3.577 0.486 1.00 5.14 H new ATOM 0 HG2 PRO A 7 4.338 5.353 -1.467 1.00 1.00 H new ATOM 0 HG3 PRO A 7 5.451 5.801 -0.189 1.00 1.00 H new ATOM 0 HD2 PRO A 7 6.247 5.660 -2.790 1.00 33.32 H new ATOM 0 HD3 PRO A 7 7.346 5.291 -1.475 1.00 33.32 H new ATOM 84 N ILE A 8 3.695 1.208 -1.746 1.00 41.33 N ATOM 85 CA ILE A 8 2.506 0.641 -2.370 1.00 62.11 C ATOM 86 C ILE A 8 1.297 0.747 -1.449 1.00 3.12 C ATOM 87 O ILE A 8 1.424 0.662 -0.227 1.00 21.12 O ATOM 88 CB ILE A 8 2.719 -0.838 -2.749 1.00 42.24 C ATOM 89 CG1 ILE A 8 3.992 -0.993 -3.584 1.00 72.23 C ATOM 90 CG2 ILE A 8 1.514 -1.368 -3.508 1.00 15.24 C ATOM 91 CD1 ILE A 8 3.965 -0.214 -4.880 1.00 43.40 C ATOM 0 H ILE A 8 3.990 0.735 -0.892 1.00 41.33 H new ATOM 0 HA ILE A 8 2.321 1.218 -3.276 1.00 62.11 H new ATOM 0 HB ILE A 8 2.833 -1.421 -1.835 1.00 42.24 H new ATOM 0 HG12 ILE A 8 4.847 -0.667 -2.992 1.00 72.23 H new ATOM 0 HG13 ILE A 8 4.143 -2.049 -3.808 1.00 72.23 H new ATOM 0 HG21 ILE A 8 1.679 -2.413 -3.769 1.00 15.24 H new ATOM 0 HG22 ILE A 8 0.625 -1.286 -2.882 1.00 15.24 H new ATOM 0 HG23 ILE A 8 1.372 -0.785 -4.418 1.00 15.24 H new ATOM 0 HD11 ILE A 8 4.899 -0.372 -5.419 1.00 43.40 H new ATOM 0 HD12 ILE A 8 3.131 -0.556 -5.493 1.00 43.40 H new ATOM 0 HD13 ILE A 8 3.845 0.848 -4.664 1.00 43.40 H new ATOM 102 N CYS A 9 0.122 0.934 -2.041 1.00 2.24 N ATOM 103 CA CYS A 9 -1.113 1.050 -1.274 1.00 44.33 C ATOM 104 C CYS A 9 -2.279 0.411 -2.020 1.00 51.24 C ATOM 105 O CYS A 9 -2.469 0.641 -3.214 1.00 50.14 O ATOM 106 CB CYS A 9 -1.422 2.522 -0.988 1.00 45.23 C ATOM 107 SG CYS A 9 -2.414 2.794 0.515 1.00 21.13 S ATOM 0 H CYS A 9 -0.001 1.009 -3.051 1.00 2.24 H new ATOM 0 HA CYS A 9 -0.976 0.523 -0.330 1.00 44.33 H new ATOM 0 HB2 CYS A 9 -0.483 3.068 -0.895 1.00 45.23 H new ATOM 0 HB3 CYS A 9 -1.952 2.944 -1.842 1.00 45.23 H new ATOM 111 N HIS A 10 -3.059 -0.395 -1.307 1.00 1.33 N ATOM 112 CA HIS A 10 -4.209 -1.068 -1.900 1.00 13.12 C ATOM 113 C HIS A 10 -5.516 -0.487 -1.366 1.00 25.01 C ATOM 114 O HIS A 10 -6.467 -1.220 -1.093 1.00 33.20 O ATOM 115 CB HIS A 10 -4.151 -2.569 -1.615 1.00 20.31 C ATOM 116 CG HIS A 10 -2.842 -3.197 -1.979 1.00 62.42 C ATOM 117 ND1 HIS A 10 -2.409 -3.337 -3.282 1.00 41.13 N ATOM 118 CD2 HIS A 10 -1.865 -3.723 -1.203 1.00 21.12 C ATOM 119 CE1 HIS A 10 -1.226 -3.922 -3.290 1.00 63.11 C ATOM 120 NE2 HIS A 10 -0.872 -4.168 -2.042 1.00 44.21 N ATOM 0 H HIS A 10 -2.916 -0.598 -0.318 1.00 1.33 H new ATOM 0 HA HIS A 10 -4.175 -0.908 -2.978 1.00 13.12 H new ATOM 0 HB2 HIS A 10 -4.343 -2.737 -0.555 1.00 20.31 H new ATOM 0 HB3 HIS A 10 -4.949 -3.066 -2.166 1.00 20.31 H new ATOM 0 HD2 HIS A 10 -1.866 -3.782 -0.125 1.00 21.12 H new ATOM 0 HE1 HIS A 10 -0.645 -4.159 -4.169 1.00 63.11 H new ATOM 0 HE2 HIS A 10 -0.003 -4.615 -1.749 1.00 44.21 H new ATOM 147 N ARG A 12 -7.941 1.061 1.344 1.00 24.44 N ATOM 148 CA ARG A 12 -8.121 0.970 2.789 1.00 12.14 C ATOM 149 C ARG A 12 -7.903 -0.460 3.275 1.00 32.22 C ATOM 150 O ARG A 12 -8.507 -0.892 4.257 1.00 52.21 O ATOM 151 CB ARG A 12 -9.523 1.443 3.181 1.00 50.55 C ATOM 152 CG ARG A 12 -9.771 2.913 2.885 1.00 53.20 C ATOM 153 CD ARG A 12 -11.129 3.364 3.404 1.00 31.14 C ATOM 154 NE ARG A 12 -11.080 3.734 4.816 1.00 13.53 N ATOM 155 CZ ARG A 12 -12.072 4.352 5.449 1.00 75.25 C ATOM 156 NH1 ARG A 12 -11.952 4.656 6.735 1.00 52.04 N ATOM 157 NH2 ARG A 12 -13.182 4.667 4.797 1.00 1.41 N ATOM 0 HA ARG A 12 -7.381 1.615 3.263 1.00 12.14 H new ATOM 0 HB2 ARG A 12 -10.262 0.844 2.649 1.00 50.55 H new ATOM 0 HB3 ARG A 12 -9.674 1.264 4.246 1.00 50.55 H new ATOM 0 HG2 ARG A 12 -8.987 3.515 3.344 1.00 53.20 H new ATOM 0 HG3 ARG A 12 -9.716 3.083 1.810 1.00 53.20 H new ATOM 0 HD2 ARG A 12 -11.477 4.215 2.818 1.00 31.14 H new ATOM 0 HD3 ARG A 12 -11.855 2.563 3.264 1.00 31.14 H new ATOM 0 HE ARG A 12 -10.239 3.506 5.345 1.00 13.53 H new ATOM 0 HH11 ARG A 12 -11.098 4.415 7.238 1.00 52.04 H new ATOM 0 HH12 ARG A 12 -12.714 5.130 7.220 1.00 52.04 H new ATOM 0 HH21 ARG A 12 -13.276 4.435 3.808 1.00 1.41 H new ATOM 0 HH22 ARG A 12 -13.942 5.141 5.284 1.00 1.41 H new ATOM 168 N TRP A 13 -7.037 -1.189 2.581 1.00 72.22 N ATOM 169 CA TRP A 13 -6.739 -2.571 2.943 1.00 54.13 C ATOM 170 C TRP A 13 -5.338 -2.689 3.534 1.00 74.13 C ATOM 171 O TRP A 13 -5.179 -2.952 4.726 1.00 32.42 O ATOM 172 CB TRP A 13 -6.866 -3.479 1.717 1.00 0.31 C ATOM 173 CG TRP A 13 -8.252 -4.012 1.516 1.00 12.33 C ATOM 174 CD1 TRP A 13 -8.664 -5.304 1.670 1.00 10.41 C ATOM 175 CD2 TRP A 13 -9.408 -3.264 1.119 1.00 14.05 C ATOM 176 NE1 TRP A 13 -10.007 -5.406 1.394 1.00 41.40 N ATOM 177 CE2 TRP A 13 -10.487 -4.169 1.054 1.00 23.12 C ATOM 178 CE3 TRP A 13 -9.638 -1.921 0.815 1.00 42.21 C ATOM 179 CZ2 TRP A 13 -11.772 -3.770 0.697 1.00 42.20 C ATOM 180 CZ3 TRP A 13 -10.914 -1.526 0.459 1.00 24.25 C ATOM 181 CH2 TRP A 13 -11.968 -2.449 0.403 1.00 45.51 C ATOM 0 H TRP A 13 -6.529 -0.847 1.765 1.00 72.22 H new ATOM 0 HA TRP A 13 -7.459 -2.886 3.698 1.00 54.13 H new ATOM 0 HB2 TRP A 13 -6.566 -2.923 0.829 1.00 0.31 H new ATOM 0 HB3 TRP A 13 -6.174 -4.315 1.819 1.00 0.31 H new ATOM 0 HD1 TRP A 13 -8.028 -6.126 1.965 1.00 10.41 H new ATOM 0 HE1 TRP A 13 -10.557 -6.264 1.436 1.00 41.40 H new ATOM 0 HE3 TRP A 13 -8.833 -1.203 0.857 1.00 42.21 H new ATOM 0 HZ2 TRP A 13 -12.586 -4.479 0.654 1.00 42.20 H new ATOM 0 HZ3 TRP A 13 -11.102 -0.490 0.220 1.00 24.25 H new ATOM 0 HH2 TRP A 13 -12.954 -2.110 0.122 1.00 45.51 H new ATOM 191 N ARG A 14 -4.327 -2.494 2.693 1.00 2.13 N ATOM 192 CA ARG A 14 -2.940 -2.580 3.135 1.00 41.42 C ATOM 193 C ARG A 14 -2.058 -1.623 2.339 1.00 63.13 C ATOM 194 O ARG A 14 -2.335 -1.325 1.178 1.00 31.41 O ATOM 195 CB ARG A 14 -2.423 -4.012 2.986 1.00 51.41 C ATOM 196 CG ARG A 14 -2.935 -4.958 4.059 1.00 33.45 C ATOM 197 CD ARG A 14 -2.475 -4.532 5.444 1.00 50.24 C ATOM 198 NE ARG A 14 -2.712 -5.569 6.444 1.00 33.32 N ATOM 199 CZ ARG A 14 -2.204 -5.537 7.671 1.00 51.41 C ATOM 200 NH1 ARG A 14 -2.467 -6.518 8.524 1.00 21.02 N ATOM 201 NH2 ARG A 14 -1.439 -4.524 8.049 1.00 61.24 N ATOM 0 H ARG A 14 -4.442 -2.276 1.703 1.00 2.13 H new ATOM 0 HA ARG A 14 -2.900 -2.295 4.186 1.00 41.42 H new ATOM 0 HB2 ARG A 14 -2.714 -4.394 2.008 1.00 51.41 H new ATOM 0 HB3 ARG A 14 -1.333 -4.001 3.013 1.00 51.41 H new ATOM 0 HG2 ARG A 14 -4.024 -4.988 4.030 1.00 33.45 H new ATOM 0 HG3 ARG A 14 -2.583 -5.969 3.852 1.00 33.45 H new ATOM 0 HD2 ARG A 14 -1.412 -4.293 5.415 1.00 50.24 H new ATOM 0 HD3 ARG A 14 -2.999 -3.621 5.735 1.00 50.24 H new ATOM 0 HE ARG A 14 -3.300 -6.362 6.186 1.00 33.32 H new ATOM 0 HH11 ARG A 14 -3.060 -7.297 8.238 1.00 21.02 H new ATOM 0 HH12 ARG A 14 -2.077 -6.493 9.466 1.00 21.02 H new ATOM 0 HH21 ARG A 14 -1.238 -3.765 7.397 1.00 61.24 H new ATOM 0 HH22 ARG A 14 -1.050 -4.502 8.992 1.00 61.24 H new