USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 hydrogens (3 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 1.01 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0.00899 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.006 0.779 3.270 1.00 0.00 N ATOM 2 CA GLY A 1 -8.211 0.215 4.327 1.00 0.00 C ATOM 3 C GLY A 1 -7.385 -0.940 3.844 1.00 0.00 C ATOM 4 O GLY A 1 -7.638 -2.102 4.193 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.563 1.575 3.641 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.557 0.983 4.740 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.863 -0.117 5.135 1.00 0.00 H new ATOM 8 N ARG A 2 -6.411 -0.645 3.036 1.00 0.00 N ATOM 9 CA ARG A 2 -5.555 -1.659 2.484 1.00 0.00 C ATOM 10 C ARG A 2 -4.227 -1.014 2.214 1.00 0.00 C ATOM 11 O ARG A 2 -4.160 -0.048 1.476 1.00 0.00 O ATOM 12 CB ARG A 2 -6.157 -2.176 1.190 1.00 0.00 C ATOM 13 CG ARG A 2 -5.605 -3.501 0.699 1.00 0.00 C ATOM 14 CD ARG A 2 -6.237 -3.873 -0.634 1.00 0.00 C ATOM 15 NE ARG A 2 -7.710 -3.808 -0.577 1.00 0.00 N ATOM 16 CZ ARG A 2 -8.546 -4.199 -1.540 1.00 0.00 C ATOM 17 NH1 ARG A 2 -8.085 -4.760 -2.661 1.00 0.00 N ATOM 18 NH2 ARG A 2 -9.845 -3.985 -1.393 1.00 0.00 N ATOM 0 H ARG A 2 -6.185 0.304 2.739 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.442 -2.499 3.169 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.234 -2.278 1.325 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.003 -1.427 0.413 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.522 -3.434 0.590 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.804 -4.281 1.434 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.873 -3.200 -1.410 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.928 -4.880 -0.915 1.00 0.00 H new ATOM 0 HE ARG A 2 -8.126 -3.431 0.274 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.082 -4.894 -2.789 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.736 -5.054 -3.389 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -10.194 -3.526 -0.551 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -10.496 -4.279 -2.121 1.00 0.00 H new ATOM 32 N ALA A 3 -3.207 -1.499 2.820 1.00 0.00 N ATOM 33 CA ALA A 3 -1.903 -0.922 2.672 1.00 0.00 C ATOM 34 C ALA A 3 -0.891 -1.972 2.374 1.00 0.00 C ATOM 35 O ALA A 3 -0.885 -3.038 2.997 1.00 0.00 O ATOM 36 CB ALA A 3 -1.540 -0.144 3.940 1.00 0.00 C ATOM 0 H ALA A 3 -3.242 -2.310 3.437 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.911 -0.231 1.829 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.548 0.294 3.827 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.271 0.648 4.102 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.542 -0.820 4.795 1.00 0.00 H new ATOM 41 N THR A 4 -0.072 -1.707 1.407 1.00 0.00 N ATOM 42 CA THR A 4 0.980 -2.594 1.072 1.00 0.00 C ATOM 43 C THR A 4 2.205 -2.213 1.876 1.00 0.00 C ATOM 44 O THR A 4 2.448 -1.021 2.131 1.00 0.00 O ATOM 45 CB THR A 4 1.277 -2.571 -0.451 1.00 0.00 C ATOM 46 OG1 THR A 4 1.534 -1.231 -0.898 1.00 0.00 O ATOM 47 CG2 THR A 4 0.110 -3.146 -1.238 1.00 0.00 C ATOM 0 H THR A 4 -0.119 -0.867 0.830 1.00 0.00 H new ATOM 0 HA THR A 4 0.685 -3.615 1.316 1.00 0.00 H new ATOM 0 HB THR A 4 2.162 -3.184 -0.624 1.00 0.00 H new ATOM 0 HG1 THR A 4 1.721 -1.237 -1.860 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.341 -3.120 -2.303 1.00 0.00 H new ATOM 0 HG22 THR A 4 -0.064 -4.177 -0.930 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.785 -2.554 -1.046 1.00 0.00 H new ATOM 55 N LYS A 5 2.939 -3.195 2.315 1.00 0.00 N ATOM 56 CA LYS A 5 4.116 -2.935 3.092 1.00 0.00 C ATOM 57 C LYS A 5 5.305 -2.717 2.177 1.00 0.00 C ATOM 58 O LYS A 5 6.337 -2.164 2.598 1.00 0.00 O ATOM 59 CB LYS A 5 4.377 -4.057 4.104 1.00 0.00 C ATOM 60 CG LYS A 5 4.558 -5.442 3.503 1.00 0.00 C ATOM 61 CD LYS A 5 4.798 -6.472 4.589 1.00 0.00 C ATOM 62 CE LYS A 5 4.898 -7.870 4.016 1.00 0.00 C ATOM 63 NZ LYS A 5 5.166 -8.869 5.065 1.00 0.00 N ATOM 0 H LYS A 5 2.743 -4.182 2.148 1.00 0.00 H new ATOM 0 HA LYS A 5 3.957 -2.023 3.667 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.270 -3.807 4.677 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.546 -4.090 4.808 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.672 -5.713 2.928 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.399 -5.435 2.809 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.716 -6.231 5.124 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.986 -6.433 5.315 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.970 -8.121 3.503 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.693 -7.902 3.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.228 -9.814 4.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.064 -8.644 5.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.395 -8.855 5.763 1.00 0.00 H new ATOM 77 N SER A 6 5.169 -3.152 0.941 1.00 0.00 N ATOM 78 CA SER A 6 6.185 -2.973 -0.053 1.00 0.00 C ATOM 79 C SER A 6 6.233 -1.508 -0.490 1.00 0.00 C ATOM 80 O SER A 6 5.194 -0.891 -0.700 1.00 0.00 O ATOM 81 CB SER A 6 5.895 -3.893 -1.231 1.00 0.00 C ATOM 82 OG SER A 6 4.552 -3.726 -1.687 1.00 0.00 O ATOM 0 H SER A 6 4.340 -3.642 0.604 1.00 0.00 H new ATOM 0 HA SER A 6 7.161 -3.230 0.358 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.589 -3.680 -2.044 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.058 -4.930 -0.937 1.00 0.00 H new ATOM 0 HG SER A 6 4.387 -4.325 -2.445 1.00 0.00 H new ATOM 88 N ILE A 7 7.419 -0.976 -0.605 1.00 0.00 N ATOM 89 CA ILE A 7 7.625 0.413 -0.947 1.00 0.00 C ATOM 90 C ILE A 7 7.844 0.543 -2.475 1.00 0.00 C ATOM 91 O ILE A 7 8.509 -0.317 -3.073 1.00 0.00 O ATOM 92 CB ILE A 7 8.851 0.970 -0.149 1.00 0.00 C ATOM 93 CG1 ILE A 7 8.614 0.789 1.362 1.00 0.00 C ATOM 94 CG2 ILE A 7 9.114 2.436 -0.468 1.00 0.00 C ATOM 95 CD1 ILE A 7 9.761 1.253 2.238 1.00 0.00 C ATOM 0 H ILE A 7 8.284 -1.498 -0.463 1.00 0.00 H new ATOM 0 HA ILE A 7 6.746 0.999 -0.677 1.00 0.00 H new ATOM 0 HB ILE A 7 9.733 0.406 -0.451 1.00 0.00 H new ATOM 0 HG12 ILE A 7 7.714 1.336 1.644 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.423 -0.265 1.563 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.973 2.785 0.106 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.320 2.545 -1.533 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.237 3.028 -0.206 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.508 1.088 3.285 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.660 0.690 1.989 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.940 2.315 2.071 1.00 0.00 H new ATOM 107 N PRO A 8 7.258 1.571 -3.152 1.00 0.00 N ATOM 108 CA PRO A 8 6.388 2.595 -2.534 1.00 0.00 C ATOM 109 C PRO A 8 5.053 2.006 -2.086 1.00 0.00 C ATOM 110 O PRO A 8 4.379 1.309 -2.865 1.00 0.00 O ATOM 111 CB PRO A 8 6.161 3.617 -3.667 1.00 0.00 C ATOM 112 CG PRO A 8 7.186 3.289 -4.695 1.00 0.00 C ATOM 113 CD PRO A 8 7.408 1.814 -4.586 1.00 0.00 C ATOM 0 HA PRO A 8 6.839 3.027 -1.641 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.153 3.536 -4.075 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.278 4.639 -3.306 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.841 3.561 -5.693 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.110 3.839 -4.516 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.680 1.251 -5.170 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.396 1.526 -4.944 1.00 0.00 H new ATOM 121 N PRO A 9 4.650 2.271 -0.844 1.00 0.00 N ATOM 122 CA PRO A 9 3.431 1.706 -0.280 1.00 0.00 C ATOM 123 C PRO A 9 2.181 2.318 -0.905 1.00 0.00 C ATOM 124 O PRO A 9 2.098 3.538 -1.116 1.00 0.00 O ATOM 125 CB PRO A 9 3.536 2.048 1.204 1.00 0.00 C ATOM 126 CG PRO A 9 4.371 3.278 1.251 1.00 0.00 C ATOM 127 CD PRO A 9 5.332 3.171 0.110 1.00 0.00 C ATOM 0 HA PRO A 9 3.340 0.636 -0.465 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.552 2.220 1.641 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.996 1.235 1.766 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.754 4.172 1.158 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.901 3.353 2.201 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.535 4.145 -0.335 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.290 2.762 0.431 1.00 0.00 H new ATOM 135 N ARG A 10 1.244 1.480 -1.235 1.00 0.00 N ATOM 136 CA ARG A 10 0.015 1.906 -1.833 1.00 0.00 C ATOM 137 C ARG A 10 -1.079 1.680 -0.831 1.00 0.00 C ATOM 138 O ARG A 10 -1.279 0.545 -0.368 1.00 0.00 O ATOM 139 CB ARG A 10 -0.261 1.099 -3.103 1.00 0.00 C ATOM 140 CG ARG A 10 -1.505 1.528 -3.868 1.00 0.00 C ATOM 141 CD ARG A 10 -1.738 0.627 -5.064 1.00 0.00 C ATOM 142 NE ARG A 10 -2.890 1.050 -5.869 1.00 0.00 N ATOM 143 CZ ARG A 10 -3.493 0.295 -6.796 1.00 0.00 C ATOM 144 NH1 ARG A 10 -3.069 -0.956 -7.034 1.00 0.00 N ATOM 145 NH2 ARG A 10 -4.522 0.786 -7.475 1.00 0.00 N ATOM 0 H ARG A 10 1.312 0.472 -1.095 1.00 0.00 H new ATOM 0 HA ARG A 10 0.070 2.959 -2.109 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.602 1.180 -3.764 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.360 0.047 -2.835 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.372 1.496 -3.208 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.395 2.560 -4.200 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.845 0.620 -5.689 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.895 -0.395 -4.720 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.258 1.988 -5.711 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.283 -1.337 -6.507 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.533 -1.526 -7.742 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.850 1.734 -7.290 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.985 0.215 -8.182 1.00 0.00 H new ATOM 159 N ALA A 11 -1.749 2.728 -0.449 1.00 0.00 N ATOM 160 CA ALA A 11 -2.794 2.602 0.505 1.00 0.00 C ATOM 161 C ALA A 11 -4.102 2.945 -0.109 1.00 0.00 C ATOM 162 O ALA A 11 -4.279 4.013 -0.686 1.00 0.00 O ATOM 163 CB ALA A 11 -2.544 3.398 1.788 1.00 0.00 C ATOM 0 H ALA A 11 -1.585 3.676 -0.787 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.817 1.556 0.812 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.381 3.257 2.472 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.626 3.048 2.260 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.447 4.456 1.546 1.00 0.00 H new ATOM 168 N PHE A 12 -4.998 2.045 0.020 1.00 0.00 N ATOM 169 CA PHE A 12 -6.295 2.140 -0.580 1.00 0.00 C ATOM 170 C PHE A 12 -7.251 2.812 0.387 1.00 0.00 C ATOM 171 O PHE A 12 -7.076 2.695 1.611 1.00 0.00 O ATOM 172 CB PHE A 12 -6.818 0.744 -0.930 1.00 0.00 C ATOM 173 CG PHE A 12 -6.004 -0.020 -1.956 1.00 0.00 C ATOM 174 CD1 PHE A 12 -6.486 -0.189 -3.234 1.00 0.00 C ATOM 175 CD2 PHE A 12 -4.771 -0.582 -1.635 1.00 0.00 C ATOM 176 CE1 PHE A 12 -5.771 -0.895 -4.173 1.00 0.00 C ATOM 177 CE2 PHE A 12 -4.050 -1.287 -2.569 1.00 0.00 C ATOM 178 CZ PHE A 12 -4.552 -1.444 -3.840 1.00 0.00 C ATOM 0 H PHE A 12 -4.858 1.191 0.560 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.222 2.730 -1.493 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.865 0.153 -0.015 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.839 0.840 -1.300 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -7.440 0.239 -3.504 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.375 -0.462 -0.637 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -6.165 -1.019 -5.171 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.094 -1.716 -2.306 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.990 -1.998 -4.577 1.00 0.00 H new ATOM 188 N PRO A 13 -8.271 3.522 -0.121 1.00 0.00 N ATOM 189 CA PRO A 13 -9.258 4.217 0.719 1.00 0.00 C ATOM 190 C PRO A 13 -10.167 3.258 1.518 1.00 0.00 C ATOM 191 O PRO A 13 -10.885 3.680 2.414 1.00 0.00 O ATOM 192 CB PRO A 13 -10.105 5.015 -0.283 1.00 0.00 C ATOM 193 CG PRO A 13 -9.342 5.000 -1.567 1.00 0.00 C ATOM 194 CD PRO A 13 -8.533 3.746 -1.561 1.00 0.00 C ATOM 0 HA PRO A 13 -8.759 4.828 1.471 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.090 4.564 -0.408 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.264 6.036 0.065 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.019 5.022 -2.421 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.699 5.877 -1.647 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -9.077 2.913 -2.006 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.608 3.860 -2.126 1.00 0.00 H new ATOM 202 N ASP A 14 -10.125 1.979 1.198 1.00 0.00 N ATOM 203 CA ASP A 14 -10.960 0.992 1.890 1.00 0.00 C ATOM 204 C ASP A 14 -10.188 0.290 2.992 1.00 0.00 C ATOM 205 O ASP A 14 -10.673 -0.680 3.585 1.00 0.00 O ATOM 206 CB ASP A 14 -11.538 -0.044 0.915 1.00 0.00 C ATOM 207 CG ASP A 14 -10.491 -0.891 0.230 1.00 0.00 C ATOM 208 OD1 ASP A 14 -10.349 -2.104 0.577 1.00 0.00 O ATOM 209 OD2 ASP A 14 -9.815 -0.370 -0.679 1.00 0.00 O ATOM 0 H ASP A 14 -9.527 1.591 0.468 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.788 1.540 2.339 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.222 -0.697 1.457 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -12.126 0.473 0.157 1.00 0.00 H new TER 214 ASP A 14 HETATM 215 N WMH A 101 -1.018 2.144 3.325 1.00 0.00 N HETATM 216 C WMH A 101 -1.974 1.308 3.896 1.00 0.00 C HETATM 217 C1 WMH A 101 -1.229 3.087 2.429 1.00 0.00 C HETATM 218 C2 WMH A 101 -0.032 3.645 2.124 1.00 0.00 C HETATM 219 N1 WMH A 101 0.899 3.032 2.845 1.00 0.00 N HETATM 220 N2 WMH A 101 0.355 2.126 3.577 1.00 0.00 N