USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 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 Single : A 1 GLY N :NH3+ 161:sc= -0.757 (180deg=-1.19) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.715 USER MOD Single : A 5 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0536) USER MOD Single : A 6 SER OG : rot 180:sc= -0.0181 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.399 -1.554 1.929 1.00 0.00 N ATOM 2 CA GLY A 1 -7.804 -2.239 3.039 1.00 0.00 C ATOM 3 C GLY A 1 -6.600 -3.021 2.606 1.00 0.00 C ATOM 4 O GLY A 1 -6.231 -4.022 3.234 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.378 -1.294 2.166 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.518 -1.518 3.805 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.535 -2.910 3.491 1.00 0.00 H new ATOM 8 N ARG A 2 -5.982 -2.575 1.534 1.00 0.00 N ATOM 9 CA ARG A 2 -4.821 -3.237 0.997 1.00 0.00 C ATOM 10 C ARG A 2 -3.658 -2.265 0.922 1.00 0.00 C ATOM 11 O ARG A 2 -3.833 -1.098 0.545 1.00 0.00 O ATOM 12 CB ARG A 2 -5.121 -3.882 -0.376 1.00 0.00 C ATOM 13 CG ARG A 2 -5.555 -2.921 -1.475 1.00 0.00 C ATOM 14 CD ARG A 2 -5.945 -3.675 -2.740 1.00 0.00 C ATOM 15 NE ARG A 2 -7.126 -4.518 -2.513 1.00 0.00 N ATOM 16 CZ ARG A 2 -7.524 -5.546 -3.260 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.832 -5.916 -4.324 1.00 0.00 N ATOM 18 NH2 ARG A 2 -8.630 -6.196 -2.931 1.00 0.00 N ATOM 0 H ARG A 2 -6.271 -1.746 1.014 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.543 -4.049 1.668 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.229 -4.410 -0.712 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.903 -4.630 -0.243 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.399 -2.325 -1.129 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.744 -2.227 -1.697 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.150 -2.965 -3.541 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.111 -4.294 -3.069 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.700 -4.293 -1.700 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.983 -5.412 -4.581 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.147 -6.705 -4.888 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.167 -5.908 -2.113 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.945 -6.985 -3.496 1.00 0.00 H new ATOM 32 N ALA A 3 -2.502 -2.723 1.317 1.00 0.00 N ATOM 33 CA ALA A 3 -1.301 -1.913 1.336 1.00 0.00 C ATOM 34 C ALA A 3 -0.207 -2.594 0.562 1.00 0.00 C ATOM 35 O ALA A 3 -0.199 -3.823 0.437 1.00 0.00 O ATOM 36 CB ALA A 3 -0.843 -1.632 2.780 1.00 0.00 C ATOM 0 H ALA A 3 -2.359 -3.680 1.640 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.527 -0.957 0.864 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.060 -1.022 2.763 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.630 -1.100 3.314 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.635 -2.575 3.286 1.00 0.00 H new ATOM 41 N THR A 4 0.684 -1.824 0.020 1.00 0.00 N ATOM 42 CA THR A 4 1.776 -2.355 -0.733 1.00 0.00 C ATOM 43 C THR A 4 3.010 -2.570 0.144 1.00 0.00 C ATOM 44 O THR A 4 3.246 -1.823 1.106 1.00 0.00 O ATOM 45 CB THR A 4 2.094 -1.438 -1.916 1.00 0.00 C ATOM 46 OG1 THR A 4 2.188 -0.071 -1.463 1.00 0.00 O ATOM 47 CG2 THR A 4 1.008 -1.551 -2.971 1.00 0.00 C ATOM 0 H THR A 4 0.674 -0.806 0.088 1.00 0.00 H new ATOM 0 HA THR A 4 1.481 -3.331 -1.118 1.00 0.00 H new ATOM 0 HB THR A 4 3.046 -1.742 -2.351 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.393 0.512 -2.223 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.244 -0.894 -3.808 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.949 -2.581 -3.323 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.050 -1.259 -2.540 1.00 0.00 H new ATOM 55 N LYS A 5 3.781 -3.599 -0.178 1.00 0.00 N ATOM 56 CA LYS A 5 4.993 -3.939 0.558 1.00 0.00 C ATOM 57 C LYS A 5 6.202 -3.176 0.022 1.00 0.00 C ATOM 58 O LYS A 5 7.316 -3.275 0.563 1.00 0.00 O ATOM 59 CB LYS A 5 5.244 -5.450 0.533 1.00 0.00 C ATOM 60 CG LYS A 5 4.183 -6.261 1.265 1.00 0.00 C ATOM 61 CD LYS A 5 4.485 -7.749 1.204 1.00 0.00 C ATOM 62 CE LYS A 5 3.491 -8.568 2.023 1.00 0.00 C ATOM 63 NZ LYS A 5 2.107 -8.437 1.537 1.00 0.00 N ATOM 0 H LYS A 5 3.584 -4.224 -0.959 1.00 0.00 H new ATOM 0 HA LYS A 5 4.845 -3.638 1.595 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.292 -5.784 -0.503 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.217 -5.655 0.980 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.131 -5.941 2.306 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.206 -6.068 0.823 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.461 -8.082 0.166 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.495 -7.930 1.573 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.783 -9.618 1.996 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.537 -8.251 3.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.488 -9.078 2.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.785 -7.456 1.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.069 -8.684 0.528 1.00 0.00 H new ATOM 77 N SER A 6 5.980 -2.429 -1.034 1.00 0.00 N ATOM 78 CA SER A 6 6.985 -1.585 -1.620 1.00 0.00 C ATOM 79 C SER A 6 7.130 -0.304 -0.765 1.00 0.00 C ATOM 80 O SER A 6 6.378 -0.099 0.195 1.00 0.00 O ATOM 81 CB SER A 6 6.585 -1.247 -3.073 1.00 0.00 C ATOM 82 OG SER A 6 7.612 -0.537 -3.757 1.00 0.00 O ATOM 0 H SER A 6 5.081 -2.393 -1.515 1.00 0.00 H new ATOM 0 HA SER A 6 7.947 -2.097 -1.642 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.361 -2.168 -3.611 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.673 -0.650 -3.069 1.00 0.00 H new ATOM 0 HG SER A 6 7.322 -0.343 -4.673 1.00 0.00 H new ATOM 88 N ILE A 7 8.082 0.531 -1.098 1.00 0.00 N ATOM 89 CA ILE A 7 8.321 1.747 -0.359 1.00 0.00 C ATOM 90 C ILE A 7 8.048 2.940 -1.272 1.00 0.00 C ATOM 91 O ILE A 7 8.494 2.947 -2.421 1.00 0.00 O ATOM 92 CB ILE A 7 9.785 1.799 0.178 1.00 0.00 C ATOM 93 CG1 ILE A 7 10.037 0.609 1.116 1.00 0.00 C ATOM 94 CG2 ILE A 7 10.073 3.125 0.894 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.448 0.531 1.644 1.00 0.00 C ATOM 0 H ILE A 7 8.712 0.388 -1.887 1.00 0.00 H new ATOM 0 HA ILE A 7 7.653 1.779 0.502 1.00 0.00 H new ATOM 0 HB ILE A 7 10.465 1.734 -0.672 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.348 0.671 1.958 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.808 -0.314 0.584 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.101 3.127 1.255 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.931 3.952 0.199 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.392 3.239 1.737 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.544 -0.336 2.298 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.144 0.436 0.810 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.677 1.437 2.206 1.00 0.00 H new ATOM 107 N PRO A 8 7.253 3.925 -0.821 1.00 0.00 N ATOM 108 CA PRO A 8 6.584 3.893 0.488 1.00 0.00 C ATOM 109 C PRO A 8 5.334 3.009 0.456 1.00 0.00 C ATOM 110 O PRO A 8 4.780 2.765 -0.627 1.00 0.00 O ATOM 111 CB PRO A 8 6.173 5.353 0.706 1.00 0.00 C ATOM 112 CG PRO A 8 6.008 5.916 -0.661 1.00 0.00 C ATOM 113 CD PRO A 8 6.967 5.173 -1.555 1.00 0.00 C ATOM 0 HA PRO A 8 7.225 3.488 1.271 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.246 5.421 1.275 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.932 5.897 1.268 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.982 5.794 -1.008 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.222 6.985 -0.668 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.525 4.969 -2.530 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.876 5.749 -1.730 1.00 0.00 H new ATOM 121 N PRO A 9 4.918 2.466 1.608 1.00 0.00 N ATOM 122 CA PRO A 9 3.688 1.699 1.701 1.00 0.00 C ATOM 123 C PRO A 9 2.488 2.562 1.339 1.00 0.00 C ATOM 124 O PRO A 9 2.158 3.525 2.038 1.00 0.00 O ATOM 125 CB PRO A 9 3.601 1.278 3.177 1.00 0.00 C ATOM 126 CG PRO A 9 4.593 2.125 3.897 1.00 0.00 C ATOM 127 CD PRO A 9 5.631 2.529 2.895 1.00 0.00 C ATOM 0 HA PRO A 9 3.686 0.848 1.019 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.596 1.433 3.570 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.830 0.219 3.296 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.111 3.002 4.328 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.046 1.573 4.721 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.011 3.531 3.094 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.487 1.855 2.912 1.00 0.00 H new ATOM 135 N ILE A 10 1.884 2.261 0.236 1.00 0.00 N ATOM 136 CA ILE A 10 0.733 2.985 -0.212 1.00 0.00 C ATOM 137 C ILE A 10 -0.477 2.200 0.225 1.00 0.00 C ATOM 138 O ILE A 10 -0.569 0.992 -0.052 1.00 0.00 O ATOM 139 CB ILE A 10 0.735 3.158 -1.764 1.00 0.00 C ATOM 140 CG1 ILE A 10 2.020 3.867 -2.246 1.00 0.00 C ATOM 141 CG2 ILE A 10 -0.491 3.929 -2.232 1.00 0.00 C ATOM 142 CD1 ILE A 10 2.223 5.269 -1.688 1.00 0.00 C ATOM 0 H ILE A 10 2.173 1.504 -0.384 1.00 0.00 H new ATOM 0 HA ILE A 10 0.730 3.987 0.216 1.00 0.00 H new ATOM 0 HB ILE A 10 0.706 2.160 -2.201 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.880 3.255 -1.974 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.001 3.924 -3.334 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.463 4.034 -3.317 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.393 3.389 -1.943 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.497 4.917 -1.772 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.150 5.687 -2.082 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.386 5.902 -1.982 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.279 5.223 -0.600 1.00 0.00 H new ATOM 154 N ALA A 11 -1.365 2.825 0.953 1.00 0.00 N ATOM 155 CA ALA A 11 -2.511 2.120 1.431 1.00 0.00 C ATOM 156 C ALA A 11 -3.759 2.593 0.752 1.00 0.00 C ATOM 157 O ALA A 11 -4.032 3.802 0.659 1.00 0.00 O ATOM 158 CB ALA A 11 -2.649 2.135 2.964 1.00 0.00 C ATOM 0 H ALA A 11 -1.313 3.808 1.222 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.357 1.074 1.166 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.541 1.581 3.254 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.771 1.671 3.413 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.732 3.165 3.312 1.00 0.00 H new ATOM 163 N PHE A 12 -4.490 1.649 0.267 1.00 0.00 N ATOM 164 CA PHE A 12 -5.685 1.888 -0.484 1.00 0.00 C ATOM 165 C PHE A 12 -6.890 1.610 0.388 1.00 0.00 C ATOM 166 O PHE A 12 -6.914 0.574 1.071 1.00 0.00 O ATOM 167 CB PHE A 12 -5.704 1.007 -1.741 1.00 0.00 C ATOM 168 CG PHE A 12 -4.489 1.192 -2.610 1.00 0.00 C ATOM 169 CD1 PHE A 12 -4.354 2.315 -3.405 1.00 0.00 C ATOM 170 CD2 PHE A 12 -3.475 0.248 -2.623 1.00 0.00 C ATOM 171 CE1 PHE A 12 -3.236 2.490 -4.191 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.358 0.419 -3.410 1.00 0.00 C ATOM 173 CZ PHE A 12 -2.239 1.540 -4.195 1.00 0.00 C ATOM 0 H PHE A 12 -4.271 0.660 0.383 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.714 2.930 -0.802 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.774 -0.039 -1.443 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.597 1.234 -2.323 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.133 3.063 -3.410 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.562 -0.635 -2.007 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.141 3.374 -4.805 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.577 -0.327 -3.410 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.365 1.676 -4.814 1.00 0.00 H new ATOM 183 N PRO A 13 -7.878 2.558 0.417 1.00 0.00 N ATOM 184 CA PRO A 13 -9.130 2.484 1.225 1.00 0.00 C ATOM 185 C PRO A 13 -9.763 1.079 1.336 1.00 0.00 C ATOM 186 O PRO A 13 -10.366 0.741 2.377 1.00 0.00 O ATOM 187 CB PRO A 13 -10.056 3.433 0.480 1.00 0.00 C ATOM 188 CG PRO A 13 -9.152 4.496 -0.031 1.00 0.00 C ATOM 189 CD PRO A 13 -7.839 3.825 -0.357 1.00 0.00 C ATOM 0 HA PRO A 13 -8.935 2.740 2.266 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.575 2.926 -0.334 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.821 3.843 1.140 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.574 4.972 -0.916 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.013 5.278 0.715 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.742 3.636 -1.426 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.991 4.445 -0.065 1.00 0.00 H new ATOM 197 N ASP A 14 -9.608 0.274 0.281 1.00 0.00 N ATOM 198 CA ASP A 14 -10.060 -1.136 0.234 1.00 0.00 C ATOM 199 C ASP A 14 -9.557 -1.928 1.439 1.00 0.00 C ATOM 200 O ASP A 14 -10.228 -2.836 1.928 1.00 0.00 O ATOM 201 CB ASP A 14 -9.547 -1.810 -1.050 1.00 0.00 C ATOM 202 CG ASP A 14 -9.858 -3.303 -1.114 1.00 0.00 C ATOM 203 OD1 ASP A 14 -9.017 -4.129 -0.679 1.00 0.00 O ATOM 204 OD2 ASP A 14 -10.935 -3.678 -1.604 1.00 0.00 O ATOM 0 H ASP A 14 -9.159 0.580 -0.582 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.150 -1.130 0.250 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.992 -1.316 -1.914 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.469 -1.667 -1.121 1.00 0.00 H new