USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 104 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 15 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 15 ASP C :(NH2R) USER MOD Set 1.1: A 6 THR OG1 : rot -44:sc= 1.12 USER MOD Set 1.2: A 8 SER OG : rot 180:sc= 0.00571 USER MOD Single : A 1 GLY N :NH3+ -175:sc=-0.00184 (180deg=-0.0179) USER MOD Single : A 2 HIS : no HD1:sc= -1.28 X(o=-1.3,f=-0.82) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0155 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.228 2.969 2.159 1.00 11.14 N ATOM 2 CA GLY A 1 -6.623 4.041 1.391 1.00 1.51 C ATOM 3 C GLY A 1 -6.409 3.666 -0.062 1.00 13.21 C ATOM 4 O GLY A 1 -7.368 3.513 -0.819 1.00 11.22 O ATOM 0 H3 GLY A 1 -7.431 3.304 3.123 1.00 11.14 H new ATOM 0 HA2 GLY A 1 -7.258 4.925 1.445 1.00 1.51 H new ATOM 0 HA3 GLY A 1 -5.666 4.309 1.838 1.00 1.51 H new ATOM 8 N HIS A 2 -5.147 3.517 -0.454 1.00 71.42 N ATOM 9 CA HIS A 2 -4.811 3.159 -1.826 1.00 3.02 C ATOM 10 C HIS A 2 -3.523 2.341 -1.874 1.00 33.33 C ATOM 11 O HIS A 2 -3.046 1.855 -0.848 1.00 42.33 O ATOM 12 CB HIS A 2 -4.661 4.416 -2.683 1.00 73.12 C ATOM 13 CG HIS A 2 -5.811 5.367 -2.555 1.00 65.35 C ATOM 14 ND1 HIS A 2 -6.882 5.374 -3.424 1.00 55.22 N ATOM 15 CD2 HIS A 2 -6.054 6.346 -1.653 1.00 73.35 C ATOM 16 CE1 HIS A 2 -7.733 6.317 -3.062 1.00 32.42 C ATOM 17 NE2 HIS A 2 -7.255 6.922 -1.989 1.00 2.43 N ATOM 0 H HIS A 2 -4.341 3.639 0.160 1.00 71.42 H new ATOM 0 HA HIS A 2 -5.623 2.551 -2.225 1.00 3.02 H new ATOM 0 HB2 HIS A 2 -3.742 4.930 -2.402 1.00 73.12 H new ATOM 0 HB3 HIS A 2 -4.556 4.123 -3.728 1.00 73.12 H new ATOM 0 HD2 HIS A 2 -5.421 6.623 -0.823 1.00 73.35 H new ATOM 0 HE1 HIS A 2 -8.662 6.554 -3.559 1.00 32.42 H new ATOM 0 HE2 HIS A 2 -7.704 7.691 -1.492 1.00 2.43 H new ATOM 25 N CYS A 3 -2.966 2.192 -3.072 1.00 34.25 N ATOM 26 CA CYS A 3 -1.736 1.431 -3.254 1.00 53.25 C ATOM 27 C CYS A 3 -0.537 2.365 -3.399 1.00 5.24 C ATOM 28 O CYS A 3 -0.378 3.033 -4.421 1.00 21.51 O ATOM 29 CB CYS A 3 -1.846 0.529 -4.485 1.00 71.44 C ATOM 30 SG CYS A 3 -3.266 -0.611 -4.445 1.00 64.12 S ATOM 0 H CYS A 3 -3.347 2.589 -3.931 1.00 34.25 H new ATOM 0 HA CYS A 3 -1.587 0.810 -2.370 1.00 53.25 H new ATOM 0 HB2 CYS A 3 -1.920 1.154 -5.375 1.00 71.44 H new ATOM 0 HB3 CYS A 3 -0.929 -0.053 -4.579 1.00 71.44 H new ATOM 35 N ILE A 4 0.303 2.404 -2.370 1.00 3.13 N ATOM 36 CA ILE A 4 1.487 3.253 -2.385 1.00 55.41 C ATOM 37 C ILE A 4 2.730 2.471 -1.974 1.00 42.40 C ATOM 38 O ILE A 4 2.650 1.418 -1.340 1.00 4.20 O ATOM 39 CB ILE A 4 1.324 4.463 -1.446 1.00 14.13 C ATOM 40 CG1 ILE A 4 0.487 4.079 -0.224 1.00 23.50 C ATOM 41 CG2 ILE A 4 0.684 5.627 -2.189 1.00 12.31 C ATOM 42 CD1 ILE A 4 1.081 2.947 0.584 1.00 22.01 C ATOM 0 H ILE A 4 0.185 1.858 -1.516 1.00 3.13 H new ATOM 0 HA ILE A 4 1.606 3.610 -3.408 1.00 55.41 H new ATOM 0 HB ILE A 4 2.311 4.774 -1.103 1.00 14.13 H new ATOM 0 HG12 ILE A 4 0.374 4.953 0.418 1.00 23.50 H new ATOM 0 HG13 ILE A 4 -0.512 3.794 -0.553 1.00 23.50 H new ATOM 0 HG21 ILE A 4 0.575 6.475 -1.513 1.00 12.31 H new ATOM 0 HG22 ILE A 4 1.315 5.913 -3.030 1.00 12.31 H new ATOM 0 HG23 ILE A 4 -0.298 5.328 -2.557 1.00 12.31 H new ATOM 0 HD11 ILE A 4 0.435 2.729 1.434 1.00 22.01 H new ATOM 0 HD12 ILE A 4 1.168 2.059 -0.043 1.00 22.01 H new ATOM 0 HD13 ILE A 4 2.069 3.236 0.944 1.00 22.01 H new ATOM 54 N PRO A 5 3.909 2.995 -2.343 1.00 75.43 N ATOM 55 CA PRO A 5 5.192 2.363 -2.021 1.00 23.54 C ATOM 56 C PRO A 5 5.515 2.432 -0.533 1.00 12.21 C ATOM 57 O PRO A 5 5.075 3.345 0.167 1.00 11.31 O ATOM 58 CB PRO A 5 6.203 3.184 -2.827 1.00 33.05 C ATOM 59 CG PRO A 5 5.555 4.514 -3.004 1.00 1.13 C ATOM 60 CD PRO A 5 4.079 4.246 -3.100 1.00 1.04 C ATOM 0 HA PRO A 5 5.195 1.300 -2.263 1.00 23.54 H new ATOM 0 HB2 PRO A 5 7.152 3.273 -2.298 1.00 33.05 H new ATOM 0 HB3 PRO A 5 6.416 2.716 -3.788 1.00 33.05 H new ATOM 0 HG2 PRO A 5 5.778 5.172 -2.164 1.00 1.13 H new ATOM 0 HG3 PRO A 5 5.921 5.010 -3.903 1.00 1.13 H new ATOM 0 HD2 PRO A 5 3.494 5.059 -2.669 1.00 1.04 H new ATOM 0 HD3 PRO A 5 3.757 4.136 -4.136 1.00 1.04 H new ATOM 68 N THR A 6 6.287 1.461 -0.054 1.00 41.22 N ATOM 69 CA THR A 6 6.669 1.411 1.351 1.00 73.20 C ATOM 70 C THR A 6 8.083 0.867 1.517 1.00 52.34 C ATOM 71 O THR A 6 8.792 0.640 0.537 1.00 43.22 O ATOM 72 CB THR A 6 5.697 0.538 2.167 1.00 35.34 C ATOM 73 OG1 THR A 6 5.972 -0.848 1.938 1.00 45.10 O ATOM 74 CG2 THR A 6 4.253 0.842 1.793 1.00 1.32 C ATOM 0 H THR A 6 6.660 0.698 -0.620 1.00 41.22 H new ATOM 0 HA THR A 6 6.629 2.434 1.726 1.00 73.20 H new ATOM 0 HB THR A 6 5.839 0.766 3.223 1.00 35.34 H new ATOM 0 HG1 THR A 6 6.107 -1.001 0.979 1.00 45.10 H new ATOM 0 HG21 THR A 6 3.585 0.214 2.382 1.00 1.32 H new ATOM 0 HG22 THR A 6 4.038 1.891 1.996 1.00 1.32 H new ATOM 0 HG23 THR A 6 4.101 0.639 0.733 1.00 1.32 H new ATOM 82 N THR A 7 8.489 0.659 2.766 1.00 53.35 N ATOM 83 CA THR A 7 9.819 0.143 3.061 1.00 41.41 C ATOM 84 C THR A 7 10.002 -1.262 2.498 1.00 12.13 C ATOM 85 O THR A 7 11.092 -1.630 2.061 1.00 75.43 O ATOM 86 CB THR A 7 10.088 0.114 4.578 1.00 73.53 C ATOM 87 OG1 THR A 7 8.921 -0.341 5.273 1.00 45.43 O ATOM 88 CG2 THR A 7 10.480 1.495 5.085 1.00 24.22 C ATOM 0 H THR A 7 7.915 0.840 3.589 1.00 53.35 H new ATOM 0 HA THR A 7 10.531 0.818 2.586 1.00 41.41 H new ATOM 0 HB THR A 7 10.914 -0.572 4.766 1.00 73.53 H new ATOM 0 HG1 THR A 7 9.100 -0.358 6.236 1.00 45.43 H new ATOM 0 HG21 THR A 7 10.665 1.450 6.158 1.00 24.22 H new ATOM 0 HG22 THR A 7 11.384 1.827 4.575 1.00 24.22 H new ATOM 0 HG23 THR A 7 9.672 2.199 4.886 1.00 24.22 H new ATOM 96 N SER A 8 8.926 -2.043 2.511 1.00 74.31 N ATOM 97 CA SER A 8 8.968 -3.410 2.004 1.00 55.22 C ATOM 98 C SER A 8 8.571 -3.455 0.532 1.00 33.05 C ATOM 99 O SER A 8 8.696 -4.487 -0.125 1.00 12.42 O ATOM 100 CB SER A 8 8.039 -4.308 2.822 1.00 54.50 C ATOM 101 OG SER A 8 6.758 -3.721 2.968 1.00 25.41 O ATOM 0 H SER A 8 8.015 -1.753 2.867 1.00 74.31 H new ATOM 0 HA SER A 8 9.991 -3.776 2.098 1.00 55.22 H new ATOM 0 HB2 SER A 8 7.944 -5.278 2.334 1.00 54.50 H new ATOM 0 HB3 SER A 8 8.474 -4.487 3.805 1.00 54.50 H new ATOM 0 HG SER A 8 6.183 -4.316 3.493 1.00 25.41 H new ATOM 107 N GLY A 9 8.089 -2.326 0.020 1.00 0.41 N ATOM 108 CA GLY A 9 7.681 -2.258 -1.371 1.00 72.50 C ATOM 109 C GLY A 9 6.275 -1.715 -1.536 1.00 33.23 C ATOM 110 O GLY A 9 5.695 -1.142 -0.612 1.00 64.32 O ATOM 0 H GLY A 9 7.974 -1.458 0.544 1.00 0.41 H new ATOM 0 HA2 GLY A 9 8.378 -1.626 -1.921 1.00 72.50 H new ATOM 0 HA3 GLY A 9 7.737 -3.253 -1.812 1.00 72.50 H new ATOM 114 N PRO A 10 5.705 -1.893 -2.736 1.00 63.32 N ATOM 115 CA PRO A 10 4.351 -1.423 -3.048 1.00 42.51 C ATOM 116 C PRO A 10 3.278 -2.217 -2.312 1.00 51.53 C ATOM 117 O PRO A 10 3.110 -3.414 -2.545 1.00 35.45 O ATOM 118 CB PRO A 10 4.238 -1.643 -4.559 1.00 52.22 C ATOM 119 CG PRO A 10 5.202 -2.740 -4.855 1.00 0.11 C ATOM 120 CD PRO A 10 6.337 -2.567 -3.883 1.00 23.13 C ATOM 0 HA PRO A 10 4.198 -0.388 -2.742 1.00 42.51 H new ATOM 0 HB2 PRO A 10 3.223 -1.920 -4.844 1.00 52.22 H new ATOM 0 HB3 PRO A 10 4.488 -0.737 -5.111 1.00 52.22 H new ATOM 0 HG2 PRO A 10 4.731 -3.716 -4.736 1.00 0.11 H new ATOM 0 HG3 PRO A 10 5.557 -2.681 -5.884 1.00 0.11 H new ATOM 0 HD2 PRO A 10 6.770 -3.525 -3.597 1.00 23.13 H new ATOM 0 HD3 PRO A 10 7.142 -1.967 -4.308 1.00 23.13 H new ATOM 128 N ILE A 11 2.555 -1.544 -1.423 1.00 70.01 N ATOM 129 CA ILE A 11 1.497 -2.187 -0.655 1.00 14.30 C ATOM 130 C ILE A 11 0.124 -1.667 -1.066 1.00 40.20 C ATOM 131 O ILE A 11 -0.068 -0.464 -1.243 1.00 35.11 O ATOM 132 CB ILE A 11 1.686 -1.966 0.858 1.00 73.31 C ATOM 133 CG1 ILE A 11 3.046 -2.503 1.309 1.00 65.13 C ATOM 134 CG2 ILE A 11 0.562 -2.635 1.636 1.00 4.42 C ATOM 135 CD1 ILE A 11 3.317 -2.302 2.783 1.00 71.12 C ATOM 0 H ILE A 11 2.683 -0.553 -1.217 1.00 70.01 H new ATOM 0 HA ILE A 11 1.557 -3.254 -0.869 1.00 14.30 H new ATOM 0 HB ILE A 11 1.654 -0.895 1.060 1.00 73.31 H new ATOM 0 HG12 ILE A 11 3.101 -3.567 1.080 1.00 65.13 H new ATOM 0 HG13 ILE A 11 3.830 -2.012 0.733 1.00 65.13 H new ATOM 0 HG21 ILE A 11 0.710 -2.470 2.703 1.00 4.42 H new ATOM 0 HG22 ILE A 11 -0.394 -2.209 1.332 1.00 4.42 H new ATOM 0 HG23 ILE A 11 0.564 -3.706 1.431 1.00 4.42 H new ATOM 0 HD11 ILE A 11 4.298 -2.707 3.031 1.00 71.12 H new ATOM 0 HD12 ILE A 11 3.294 -1.237 3.015 1.00 71.12 H new ATOM 0 HD13 ILE A 11 2.554 -2.817 3.367 1.00 71.12 H new ATOM 147 N CYS A 12 -0.828 -2.581 -1.215 1.00 11.23 N ATOM 148 CA CYS A 12 -2.185 -2.215 -1.604 1.00 0.45 C ATOM 149 C CYS A 12 -3.136 -2.309 -0.414 1.00 23.12 C ATOM 150 O CYS A 12 -3.292 -3.372 0.188 1.00 0.13 O ATOM 151 CB CYS A 12 -2.676 -3.122 -2.735 1.00 42.24 C ATOM 152 SG CYS A 12 -2.308 -2.492 -4.405 1.00 31.44 S ATOM 0 H CYS A 12 -0.685 -3.581 -1.072 1.00 11.23 H new ATOM 0 HA CYS A 12 -2.170 -1.183 -1.955 1.00 0.45 H new ATOM 0 HB2 CYS A 12 -2.221 -4.106 -2.621 1.00 42.24 H new ATOM 0 HB3 CYS A 12 -3.753 -3.256 -2.638 1.00 42.24 H new ATOM 157 N LEU A 13 -3.769 -1.190 -0.081 1.00 61.52 N ATOM 158 CA LEU A 13 -4.705 -1.145 1.036 1.00 73.21 C ATOM 159 C LEU A 13 -6.143 -1.034 0.538 1.00 12.34 C ATOM 160 O LEU A 13 -6.417 -0.354 -0.451 1.00 74.31 O ATOM 161 CB LEU A 13 -4.379 0.036 1.953 1.00 61.41 C ATOM 162 CG LEU A 13 -3.453 -0.265 3.131 1.00 14.32 C ATOM 163 CD1 LEU A 13 -3.174 0.999 3.928 1.00 73.12 C ATOM 164 CD2 LEU A 13 -4.058 -1.338 4.025 1.00 34.35 C ATOM 0 H LEU A 13 -3.651 -0.302 -0.569 1.00 61.52 H new ATOM 0 HA LEU A 13 -4.605 -2.073 1.599 1.00 73.21 H new ATOM 0 HB2 LEU A 13 -3.924 0.823 1.351 1.00 61.41 H new ATOM 0 HB3 LEU A 13 -5.315 0.435 2.345 1.00 61.41 H new ATOM 0 HG LEU A 13 -2.507 -0.638 2.738 1.00 14.32 H new ATOM 0 HD11 LEU A 13 -2.513 0.765 4.762 1.00 73.12 H new ATOM 0 HD12 LEU A 13 -2.697 1.738 3.284 1.00 73.12 H new ATOM 0 HD13 LEU A 13 -4.112 1.403 4.310 1.00 73.12 H new ATOM 0 HD21 LEU A 13 -3.385 -1.539 4.858 1.00 34.35 H new ATOM 0 HD22 LEU A 13 -5.018 -0.993 4.409 1.00 34.35 H new ATOM 0 HD23 LEU A 13 -4.205 -2.251 3.449 1.00 34.35 H new ATOM 176 N ARG A 14 -7.057 -1.705 1.231 1.00 14.12 N ATOM 177 CA ARG A 14 -8.467 -1.682 0.860 1.00 24.21 C ATOM 178 C ARG A 14 -9.219 -0.615 1.649 1.00 61.13 C ATOM 179 O ARG A 14 -10.430 -0.711 1.843 1.00 34.35 O ATOM 180 CB ARG A 14 -9.102 -3.053 1.100 1.00 73.34 C ATOM 181 CG ARG A 14 -8.440 -4.177 0.321 1.00 54.03 C ATOM 182 CD ARG A 14 -8.406 -3.878 -1.169 1.00 73.43 C ATOM 183 NE ARG A 14 -9.747 -3.745 -1.731 1.00 73.33 N ATOM 184 CZ ARG A 14 -9.986 -3.341 -2.973 1.00 20.05 C ATOM 185 NH1 ARG A 14 -8.980 -3.032 -3.779 1.00 25.13 N ATOM 186 NH2 ARG A 14 -11.235 -3.246 -3.412 1.00 30.41 N ATOM 0 H ARG A 14 -6.846 -2.271 2.053 1.00 14.12 H new ATOM 0 HA ARG A 14 -8.534 -1.439 -0.201 1.00 24.21 H new ATOM 0 HB2 ARG A 14 -9.056 -3.284 2.164 1.00 73.34 H new ATOM 0 HB3 ARG A 14 -10.157 -3.007 0.829 1.00 73.34 H new ATOM 0 HG2 ARG A 14 -7.424 -4.325 0.687 1.00 54.03 H new ATOM 0 HG3 ARG A 14 -8.980 -5.108 0.494 1.00 54.03 H new ATOM 0 HD2 ARG A 14 -7.848 -2.958 -1.341 1.00 73.43 H new ATOM 0 HD3 ARG A 14 -7.873 -4.676 -1.687 1.00 73.43 H new ATOM 0 HE ARG A 14 -10.544 -3.975 -1.137 1.00 73.33 H new ATOM 0 HH11 ARG A 14 -8.019 -3.104 -3.446 1.00 25.13 H new ATOM 0 HH12 ARG A 14 -9.167 -2.722 -4.733 1.00 25.13 H new ATOM 0 HH21 ARG A 14 -12.012 -3.483 -2.795 1.00 30.41 H new ATOM 0 HH22 ARG A 14 -11.418 -2.936 -4.366 1.00 30.41 H new ATOM 200 N ASP A 15 -8.492 0.402 2.101 1.00 32.14 N ATOM 201 CA ASP A 15 -9.091 1.487 2.868 1.00 43.13 C ATOM 202 C ASP A 15 -8.560 2.840 2.402 1.00 24.44 C ATOM 203 O ASP A 15 -9.259 3.851 2.478 1.00 44.24 O ATOM 204 CB ASP A 15 -8.808 1.303 4.360 1.00 23.31 C ATOM 205 CG ASP A 15 -9.985 1.706 5.227 1.00 43.22 C ATOM 206 OD1 ASP A 15 -11.007 0.990 5.208 1.00 22.13 O ATOM 207 OD2 ASP A 15 -9.883 2.738 5.923 1.00 31.12 O ATOM 0 H ASP A 15 -7.488 0.497 1.949 1.00 32.14 H new ATOM 0 HA ASP A 15 -10.168 1.462 2.704 1.00 43.13 H new ATOM 0 HB2 ASP A 15 -8.558 0.260 4.553 1.00 23.31 H new ATOM 0 HB3 ASP A 15 -7.936 1.896 4.637 1.00 23.31 H new TER 212 ASP A 15