USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 105 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 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Set 1.1: A 4 THR OG1 : rot 121:sc= 1.05 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.082 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.139 (180deg=-0.139) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.474 0.779 8.088 1.00 0.00 N ATOM 2 CA GLY A 1 11.233 1.950 8.511 1.00 0.00 C ATOM 3 C GLY A 1 12.167 2.508 7.444 1.00 0.00 C ATOM 4 O GLY A 1 12.291 3.727 7.308 1.00 0.00 O ATOM 0 H2 GLY A 1 9.864 0.460 8.868 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.536 2.732 8.812 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.820 1.690 9.392 1.00 0.00 H new ATOM 8 N ARG A 2 12.843 1.624 6.703 1.00 0.00 N ATOM 9 CA ARG A 2 13.791 2.047 5.662 1.00 0.00 C ATOM 10 C ARG A 2 13.130 2.937 4.609 1.00 0.00 C ATOM 11 O ARG A 2 12.071 2.607 4.083 1.00 0.00 O ATOM 12 CB ARG A 2 14.433 0.834 4.974 1.00 0.00 C ATOM 13 CG ARG A 2 15.457 0.093 5.826 1.00 0.00 C ATOM 14 CD ARG A 2 14.805 -0.668 6.971 1.00 0.00 C ATOM 15 NE ARG A 2 15.780 -1.419 7.764 1.00 0.00 N ATOM 16 CZ ARG A 2 16.464 -2.476 7.314 1.00 0.00 C ATOM 17 NH1 ARG A 2 16.253 -2.952 6.088 1.00 0.00 N ATOM 18 NH2 ARG A 2 17.355 -3.070 8.102 1.00 0.00 N ATOM 0 H ARG A 2 12.753 0.613 6.803 1.00 0.00 H new ATOM 0 HA ARG A 2 14.564 2.628 6.165 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.646 0.137 4.686 1.00 0.00 H new ATOM 0 HB3 ARG A 2 14.916 1.167 4.055 1.00 0.00 H new ATOM 0 HG2 ARG A 2 16.014 -0.603 5.199 1.00 0.00 H new ATOM 0 HG3 ARG A 2 16.177 0.806 6.228 1.00 0.00 H new ATOM 0 HD2 ARG A 2 14.277 0.034 7.617 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.059 -1.355 6.570 1.00 0.00 H new ATOM 0 HE ARG A 2 15.949 -1.116 8.723 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.563 -2.509 5.481 1.00 0.00 H new ATOM 0 HH12 ARG A 2 16.781 -3.759 5.756 1.00 0.00 H new ATOM 0 HH21 ARG A 2 17.515 -2.719 9.046 1.00 0.00 H new ATOM 0 HH22 ARG A 2 17.879 -3.877 7.762 1.00 0.00 H new ATOM 32 N CYS A 3 13.783 4.060 4.299 1.00 0.00 N ATOM 33 CA CYS A 3 13.282 5.006 3.298 1.00 0.00 C ATOM 34 C CYS A 3 14.198 5.018 2.070 1.00 0.00 C ATOM 35 O CYS A 3 15.418 4.904 2.202 1.00 0.00 O ATOM 36 CB CYS A 3 13.186 6.416 3.890 1.00 0.00 C ATOM 37 SG CYS A 3 12.139 6.539 5.379 1.00 0.00 S ATOM 0 H CYS A 3 14.665 4.338 4.730 1.00 0.00 H new ATOM 0 HA CYS A 3 12.286 4.685 2.994 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.190 6.762 4.137 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.794 7.091 3.129 1.00 0.00 H new ATOM 42 N THR A 4 13.607 5.152 0.878 1.00 0.00 N ATOM 43 CA THR A 4 14.385 5.172 -0.366 1.00 0.00 C ATOM 44 C THR A 4 15.285 6.406 -0.450 1.00 0.00 C ATOM 45 O THR A 4 14.987 7.448 0.139 1.00 0.00 O ATOM 46 CB THR A 4 13.483 5.126 -1.618 1.00 0.00 C ATOM 47 OG1 THR A 4 12.639 6.281 -1.663 1.00 0.00 O ATOM 48 CG2 THR A 4 12.629 3.866 -1.631 1.00 0.00 C ATOM 0 H THR A 4 12.600 5.248 0.748 1.00 0.00 H new ATOM 0 HA THR A 4 15.003 4.275 -0.345 1.00 0.00 H new ATOM 0 HB THR A 4 14.128 5.116 -2.496 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.806 6.776 -2.492 1.00 0.00 H new ATOM 0 HG21 THR A 4 12.004 3.860 -2.524 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.275 2.988 -1.635 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.996 3.847 -0.744 1.00 0.00 H new ATOM 56 N LYS A 5 16.385 6.279 -1.197 1.00 0.00 N ATOM 57 CA LYS A 5 17.339 7.376 -1.378 1.00 0.00 C ATOM 58 C LYS A 5 16.965 8.237 -2.590 1.00 0.00 C ATOM 59 O LYS A 5 17.826 8.622 -3.386 1.00 0.00 O ATOM 60 CB LYS A 5 18.765 6.825 -1.532 1.00 0.00 C ATOM 61 CG LYS A 5 18.945 5.896 -2.726 1.00 0.00 C ATOM 62 CD LYS A 5 20.380 5.402 -2.843 1.00 0.00 C ATOM 63 CE LYS A 5 21.354 6.552 -3.061 1.00 0.00 C ATOM 64 NZ LYS A 5 22.761 6.078 -3.182 1.00 0.00 N ATOM 0 H LYS A 5 16.638 5.422 -1.689 1.00 0.00 H new ATOM 0 HA LYS A 5 17.301 8.007 -0.490 1.00 0.00 H new ATOM 0 HB2 LYS A 5 19.458 7.661 -1.627 1.00 0.00 H new ATOM 0 HB3 LYS A 5 19.036 6.288 -0.623 1.00 0.00 H new ATOM 0 HG2 LYS A 5 18.273 5.043 -2.628 1.00 0.00 H new ATOM 0 HG3 LYS A 5 18.665 6.419 -3.640 1.00 0.00 H new ATOM 0 HD2 LYS A 5 20.653 4.860 -1.938 1.00 0.00 H new ATOM 0 HD3 LYS A 5 20.456 4.698 -3.672 1.00 0.00 H new ATOM 0 HE2 LYS A 5 21.076 7.096 -3.964 1.00 0.00 H new ATOM 0 HE3 LYS A 5 21.278 7.253 -2.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 23.390 6.893 -3.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 23.036 5.581 -2.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 22.840 5.429 -3.991 1.00 0.00 H new ATOM 78 N SER A 6 15.674 8.533 -2.720 1.00 0.00 N ATOM 79 CA SER A 6 15.166 9.344 -3.826 1.00 0.00 C ATOM 80 C SER A 6 14.077 10.294 -3.344 1.00 0.00 C ATOM 81 O SER A 6 13.393 10.005 -2.371 1.00 0.00 O ATOM 82 CB SER A 6 14.606 8.449 -4.930 1.00 0.00 C ATOM 83 OG SER A 6 13.617 7.567 -4.426 1.00 0.00 O ATOM 0 H SER A 6 14.955 8.221 -2.068 1.00 0.00 H new ATOM 0 HA SER A 6 15.996 9.929 -4.222 1.00 0.00 H new ATOM 0 HB2 SER A 6 14.177 9.067 -5.719 1.00 0.00 H new ATOM 0 HB3 SER A 6 15.415 7.873 -5.380 1.00 0.00 H new ATOM 0 HG SER A 6 13.275 7.008 -5.155 1.00 0.00 H new ATOM 89 N ILE A 7 13.920 11.427 -4.028 1.00 0.00 N ATOM 90 CA ILE A 7 12.903 12.406 -3.653 1.00 0.00 C ATOM 91 C ILE A 7 11.757 12.428 -4.670 1.00 0.00 C ATOM 92 O ILE A 7 11.992 12.571 -5.871 1.00 0.00 O ATOM 93 CB ILE A 7 13.499 13.830 -3.523 1.00 0.00 C ATOM 94 CG1 ILE A 7 14.555 13.883 -2.411 1.00 0.00 C ATOM 95 CG2 ILE A 7 12.400 14.851 -3.253 1.00 0.00 C ATOM 96 CD1 ILE A 7 15.819 13.109 -2.723 1.00 0.00 C ATOM 0 H ILE A 7 14.481 11.688 -4.839 1.00 0.00 H new ATOM 0 HA ILE A 7 12.516 12.100 -2.681 1.00 0.00 H new ATOM 0 HB ILE A 7 13.982 14.078 -4.468 1.00 0.00 H new ATOM 0 HG12 ILE A 7 14.816 14.924 -2.222 1.00 0.00 H new ATOM 0 HG13 ILE A 7 14.119 13.492 -1.492 1.00 0.00 H new ATOM 0 HG21 ILE A 7 12.840 15.844 -3.165 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.685 14.842 -4.076 1.00 0.00 H new ATOM 0 HG23 ILE A 7 11.888 14.598 -2.325 1.00 0.00 H new ATOM 0 HD11 ILE A 7 16.514 13.196 -1.888 1.00 0.00 H new ATOM 0 HD12 ILE A 7 15.573 12.059 -2.882 1.00 0.00 H new ATOM 0 HD13 ILE A 7 16.281 13.514 -3.624 1.00 0.00 H new ATOM 108 N PRO A 8 10.495 12.293 -4.203 1.00 0.00 N ATOM 109 CA PRO A 8 10.171 12.120 -2.779 1.00 0.00 C ATOM 110 C PRO A 8 10.524 10.720 -2.267 1.00 0.00 C ATOM 111 O PRO A 8 10.247 9.722 -2.935 1.00 0.00 O ATOM 112 CB PRO A 8 8.659 12.342 -2.733 1.00 0.00 C ATOM 113 CG PRO A 8 8.178 11.938 -4.082 1.00 0.00 C ATOM 114 CD PRO A 8 9.281 12.293 -5.044 1.00 0.00 C ATOM 0 HA PRO A 8 10.736 12.803 -2.145 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.194 11.742 -1.951 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.418 13.384 -2.522 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.962 10.870 -4.115 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.255 12.458 -4.338 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.355 11.567 -5.853 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.113 13.267 -5.504 1.00 0.00 H new ATOM 122 N PRO A 9 11.152 10.629 -1.077 1.00 0.00 N ATOM 123 CA PRO A 9 11.554 9.345 -0.483 1.00 0.00 C ATOM 124 C PRO A 9 10.365 8.466 -0.107 1.00 0.00 C ATOM 125 O PRO A 9 9.424 8.921 0.546 1.00 0.00 O ATOM 126 CB PRO A 9 12.336 9.747 0.776 1.00 0.00 C ATOM 127 CG PRO A 9 12.654 11.194 0.599 1.00 0.00 C ATOM 128 CD PRO A 9 11.534 11.763 -0.221 1.00 0.00 C ATOM 0 HA PRO A 9 12.133 8.750 -1.189 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.744 9.582 1.676 1.00 0.00 H new ATOM 0 HB3 PRO A 9 13.245 9.155 0.880 1.00 0.00 H new ATOM 0 HG2 PRO A 9 12.728 11.698 1.562 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.612 11.325 0.096 1.00 0.00 H new ATOM 0 HD2 PRO A 9 10.705 12.097 0.403 1.00 0.00 H new ATOM 0 HD3 PRO A 9 11.858 12.622 -0.808 1.00 0.00 H new ATOM 136 N ILE A 10 10.430 7.199 -0.512 1.00 0.00 N ATOM 137 CA ILE A 10 9.379 6.237 -0.210 1.00 0.00 C ATOM 138 C ILE A 10 9.801 5.369 0.970 1.00 0.00 C ATOM 139 O ILE A 10 10.641 4.478 0.828 1.00 0.00 O ATOM 140 CB ILE A 10 9.068 5.332 -1.422 1.00 0.00 C ATOM 141 CG1 ILE A 10 8.689 6.180 -2.640 1.00 0.00 C ATOM 142 CG2 ILE A 10 7.951 4.352 -1.082 1.00 0.00 C ATOM 143 CD1 ILE A 10 8.466 5.371 -3.900 1.00 0.00 C ATOM 0 H ILE A 10 11.205 6.816 -1.053 1.00 0.00 H new ATOM 0 HA ILE A 10 8.477 6.797 0.037 1.00 0.00 H new ATOM 0 HB ILE A 10 9.964 4.761 -1.667 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.782 6.740 -2.413 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.477 6.910 -2.823 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.744 3.722 -1.947 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.258 3.728 -0.243 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.051 4.905 -0.813 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.201 6.039 -4.719 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.379 4.831 -4.152 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.657 4.659 -3.737 1.00 0.00 H new ATOM 155 N CYS A 11 9.225 5.643 2.134 1.00 0.00 N ATOM 156 CA CYS A 11 9.553 4.891 3.339 1.00 0.00 C ATOM 157 C CYS A 11 8.754 3.598 3.427 1.00 0.00 C ATOM 158 O CYS A 11 7.544 3.576 3.192 1.00 0.00 O ATOM 159 CB CYS A 11 9.322 5.735 4.590 1.00 0.00 C ATOM 160 SG CYS A 11 10.361 7.230 4.681 1.00 0.00 S ATOM 0 H CYS A 11 8.531 6.378 2.269 1.00 0.00 H new ATOM 0 HA CYS A 11 10.610 4.633 3.280 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.274 6.031 4.627 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.511 5.120 5.470 1.00 0.00 H new ATOM 165 N PHE A 12 9.452 2.528 3.783 1.00 0.00 N ATOM 166 CA PHE A 12 8.848 1.209 3.932 1.00 0.00 C ATOM 167 C PHE A 12 8.156 1.092 5.284 1.00 0.00 C ATOM 168 O PHE A 12 8.520 1.786 6.236 1.00 0.00 O ATOM 169 CB PHE A 12 9.909 0.108 3.804 1.00 0.00 C ATOM 170 CG PHE A 12 10.475 -0.055 2.418 1.00 0.00 C ATOM 171 CD1 PHE A 12 10.988 1.030 1.720 1.00 0.00 C ATOM 172 CD2 PHE A 12 10.494 -1.302 1.814 1.00 0.00 C ATOM 173 CE1 PHE A 12 11.506 0.872 0.450 1.00 0.00 C ATOM 174 CE2 PHE A 12 11.011 -1.465 0.543 1.00 0.00 C ATOM 175 CZ PHE A 12 11.517 -0.376 -0.140 1.00 0.00 C ATOM 0 H PHE A 12 10.453 2.549 3.977 1.00 0.00 H new ATOM 0 HA PHE A 12 8.111 1.085 3.138 1.00 0.00 H new ATOM 0 HB2 PHE A 12 10.725 0.326 4.493 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.471 -0.840 4.118 1.00 0.00 H new ATOM 0 HD1 PHE A 12 10.982 2.009 2.176 1.00 0.00 H new ATOM 0 HD2 PHE A 12 10.100 -2.157 2.343 1.00 0.00 H new ATOM 0 HE1 PHE A 12 11.902 1.724 -0.082 1.00 0.00 H new ATOM 0 HE2 PHE A 12 11.019 -2.443 0.084 1.00 0.00 H new ATOM 0 HZ PHE A 12 11.921 -0.501 -1.134 1.00 0.00 H new ATOM 185 N PRO A 13 7.157 0.201 5.393 1.00 0.00 N ATOM 186 CA PRO A 13 6.426 -0.015 6.647 1.00 0.00 C ATOM 187 C PRO A 13 7.358 -0.427 7.786 1.00 0.00 C ATOM 188 O PRO A 13 7.056 -0.203 8.959 1.00 0.00 O ATOM 189 CB PRO A 13 5.442 -1.141 6.307 1.00 0.00 C ATOM 190 CG PRO A 13 5.327 -1.113 4.821 1.00 0.00 C ATOM 191 CD PRO A 13 6.671 -0.678 4.316 1.00 0.00 C ATOM 0 HA PRO A 13 5.933 0.892 6.997 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.809 -2.106 6.657 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.474 -0.977 6.781 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.062 -2.096 4.431 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.547 -0.422 4.502 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.336 -1.526 4.155 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.594 -0.149 3.366 1.00 0.00 H new ATOM 199 N ASP A 14 8.500 -1.016 7.425 1.00 0.00 N ATOM 200 CA ASP A 14 9.493 -1.449 8.401 1.00 0.00 C ATOM 201 C ASP A 14 10.318 -0.264 8.917 1.00 0.00 C ATOM 202 O ASP A 14 10.795 -0.290 10.053 1.00 0.00 O ATOM 203 CB ASP A 14 10.411 -2.522 7.793 1.00 0.00 C ATOM 204 CG ASP A 14 10.993 -2.121 6.445 1.00 0.00 C ATOM 205 OD1 ASP A 14 11.763 -1.141 6.392 1.00 0.00 O ATOM 206 OD2 ASP A 14 10.672 -2.790 5.441 1.00 0.00 O ATOM 0 H ASP A 14 8.758 -1.203 6.456 1.00 0.00 H new ATOM 0 HA ASP A 14 8.964 -1.882 9.250 1.00 0.00 H new ATOM 0 HB2 ASP A 14 11.226 -2.728 8.486 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.849 -3.449 7.677 1.00 0.00 H new TER 211 ASP A 14