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+ 160:sc= -0.352 (180deg=-0.763) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0344 USER MOD Single : A 5 LYS NZ :NH3+ -169:sc= -0.0249 (180deg=-0.215) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.488 -1.909 1.294 1.00 0.00 N ATOM 2 CA GLY A 1 -7.799 -2.989 1.927 1.00 0.00 C ATOM 3 C GLY A 1 -6.598 -3.392 1.133 1.00 0.00 C ATOM 4 O GLY A 1 -6.310 -4.582 0.981 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.465 -1.866 1.648 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.494 -2.693 2.931 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.471 -3.840 2.036 1.00 0.00 H new ATOM 8 N ARG A 2 -5.902 -2.415 0.599 1.00 0.00 N ATOM 9 CA ARG A 2 -4.723 -2.678 -0.183 1.00 0.00 C ATOM 10 C ARG A 2 -3.569 -1.893 0.390 1.00 0.00 C ATOM 11 O ARG A 2 -3.661 -0.673 0.557 1.00 0.00 O ATOM 12 CB ARG A 2 -4.931 -2.322 -1.661 1.00 0.00 C ATOM 13 CG ARG A 2 -3.785 -2.781 -2.564 1.00 0.00 C ATOM 14 CD ARG A 2 -3.994 -2.360 -4.011 1.00 0.00 C ATOM 15 NE ARG A 2 -3.997 -0.899 -4.185 1.00 0.00 N ATOM 16 CZ ARG A 2 -4.710 -0.242 -5.118 1.00 0.00 C ATOM 17 NH1 ARG A 2 -5.468 -0.919 -5.981 1.00 0.00 N ATOM 18 NH2 ARG A 2 -4.647 1.079 -5.206 1.00 0.00 N ATOM 0 H ARG A 2 -6.136 -1.427 0.694 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.506 -3.745 -0.137 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.860 -2.773 -2.008 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.047 -1.242 -1.754 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.846 -2.365 -2.198 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.695 -3.866 -2.512 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.207 -2.793 -4.628 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.940 -2.766 -4.370 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.418 -0.345 -3.554 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.508 -1.937 -5.935 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.008 -0.419 -6.687 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.055 1.605 -4.564 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.191 1.569 -5.916 1.00 0.00 H new ATOM 32 N ALA A 3 -2.525 -2.594 0.721 1.00 0.00 N ATOM 33 CA ALA A 3 -1.324 -2.034 1.283 1.00 0.00 C ATOM 34 C ALA A 3 -0.122 -2.702 0.689 1.00 0.00 C ATOM 35 O ALA A 3 -0.076 -3.934 0.569 1.00 0.00 O ATOM 36 CB ALA A 3 -1.332 -2.182 2.811 1.00 0.00 C ATOM 0 H ALA A 3 -2.481 -3.606 0.604 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.282 -0.971 1.045 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.418 -1.754 3.223 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.195 -1.659 3.223 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.389 -3.238 3.074 1.00 0.00 H new ATOM 41 N THR A 4 0.826 -1.912 0.301 1.00 0.00 N ATOM 42 CA THR A 4 2.027 -2.405 -0.255 1.00 0.00 C ATOM 43 C THR A 4 3.151 -2.329 0.759 1.00 0.00 C ATOM 44 O THR A 4 3.246 -1.377 1.536 1.00 0.00 O ATOM 45 CB THR A 4 2.382 -1.625 -1.528 1.00 0.00 C ATOM 46 OG1 THR A 4 2.146 -0.213 -1.316 1.00 0.00 O ATOM 47 CG2 THR A 4 1.562 -2.117 -2.709 1.00 0.00 C ATOM 0 H THR A 4 0.780 -0.895 0.365 1.00 0.00 H new ATOM 0 HA THR A 4 1.886 -3.452 -0.524 1.00 0.00 H new ATOM 0 HB THR A 4 3.436 -1.787 -1.752 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.375 0.283 -2.130 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.831 -1.550 -3.600 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.765 -3.175 -2.877 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.501 -1.980 -2.498 1.00 0.00 H new ATOM 55 N LYS A 5 3.967 -3.350 0.785 1.00 0.00 N ATOM 56 CA LYS A 5 5.114 -3.400 1.669 1.00 0.00 C ATOM 57 C LYS A 5 6.291 -2.779 0.953 1.00 0.00 C ATOM 58 O LYS A 5 7.318 -2.453 1.555 1.00 0.00 O ATOM 59 CB LYS A 5 5.427 -4.849 2.041 1.00 0.00 C ATOM 60 CG LYS A 5 4.245 -5.590 2.633 1.00 0.00 C ATOM 61 CD LYS A 5 4.601 -7.005 3.032 1.00 0.00 C ATOM 62 CE LYS A 5 3.375 -7.759 3.526 1.00 0.00 C ATOM 63 NZ LYS A 5 2.733 -7.092 4.677 1.00 0.00 N ATOM 0 H LYS A 5 3.859 -4.175 0.195 1.00 0.00 H new ATOM 0 HA LYS A 5 4.904 -2.851 2.587 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.769 -5.378 1.152 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.249 -4.863 2.756 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.879 -5.049 3.506 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.432 -5.612 1.908 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.035 -7.528 2.180 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.360 -6.986 3.814 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.655 -7.849 2.713 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.664 -8.771 3.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.023 -7.727 5.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.454 -6.861 5.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.269 -6.218 4.357 1.00 0.00 H new ATOM 77 N SER A 6 6.114 -2.609 -0.335 1.00 0.00 N ATOM 78 CA SER A 6 7.105 -2.040 -1.184 1.00 0.00 C ATOM 79 C SER A 6 7.052 -0.527 -1.044 1.00 0.00 C ATOM 80 O SER A 6 5.986 0.076 -1.205 1.00 0.00 O ATOM 81 CB SER A 6 6.794 -2.448 -2.612 1.00 0.00 C ATOM 82 OG SER A 6 6.530 -3.845 -2.668 1.00 0.00 O ATOM 0 H SER A 6 5.257 -2.871 -0.821 1.00 0.00 H new ATOM 0 HA SER A 6 8.102 -2.388 -0.915 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.932 -1.891 -2.980 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.634 -2.201 -3.261 1.00 0.00 H new ATOM 0 HG SER A 6 6.328 -4.103 -3.592 1.00 0.00 H new ATOM 88 N ILE A 7 8.181 0.061 -0.732 1.00 0.00 N ATOM 89 CA ILE A 7 8.297 1.497 -0.528 1.00 0.00 C ATOM 90 C ILE A 7 8.024 2.236 -1.854 1.00 0.00 C ATOM 91 O ILE A 7 8.582 1.861 -2.897 1.00 0.00 O ATOM 92 CB ILE A 7 9.718 1.858 0.012 1.00 0.00 C ATOM 93 CG1 ILE A 7 9.981 1.108 1.333 1.00 0.00 C ATOM 94 CG2 ILE A 7 9.875 3.369 0.210 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.361 1.342 1.923 1.00 0.00 C ATOM 0 H ILE A 7 9.059 -0.444 -0.610 1.00 0.00 H new ATOM 0 HA ILE A 7 7.560 1.810 0.211 1.00 0.00 H new ATOM 0 HB ILE A 7 10.454 1.547 -0.729 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.231 1.410 2.064 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.848 0.040 1.163 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.875 3.585 0.586 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.728 3.878 -0.743 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.134 3.721 0.927 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.461 0.778 2.850 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.120 1.013 1.214 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.493 2.404 2.129 1.00 0.00 H new ATOM 107 N PRO A 8 7.176 3.283 -1.848 1.00 0.00 N ATOM 108 CA PRO A 8 6.490 3.798 -0.649 1.00 0.00 C ATOM 109 C PRO A 8 5.212 3.016 -0.323 1.00 0.00 C ATOM 110 O PRO A 8 4.407 2.733 -1.223 1.00 0.00 O ATOM 111 CB PRO A 8 6.125 5.245 -1.044 1.00 0.00 C ATOM 112 CG PRO A 8 6.640 5.434 -2.441 1.00 0.00 C ATOM 113 CD PRO A 8 6.811 4.064 -3.019 1.00 0.00 C ATOM 0 HA PRO A 8 7.117 3.717 0.239 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.047 5.401 -1.001 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.579 5.963 -0.360 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.941 6.022 -3.036 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.587 5.974 -2.436 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.894 3.700 -3.482 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.587 4.038 -3.784 1.00 0.00 H new ATOM 121 N PRO A 9 5.009 2.647 0.957 1.00 0.00 N ATOM 122 CA PRO A 9 3.826 1.919 1.378 1.00 0.00 C ATOM 123 C PRO A 9 2.583 2.803 1.309 1.00 0.00 C ATOM 124 O PRO A 9 2.344 3.672 2.170 1.00 0.00 O ATOM 125 CB PRO A 9 4.132 1.505 2.822 1.00 0.00 C ATOM 126 CG PRO A 9 5.132 2.495 3.300 1.00 0.00 C ATOM 127 CD PRO A 9 5.908 2.935 2.089 1.00 0.00 C ATOM 0 HA PRO A 9 3.614 1.063 0.737 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.232 1.523 3.437 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.528 0.490 2.867 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.641 3.344 3.776 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.793 2.051 4.044 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.157 3.995 2.140 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.848 2.390 1.999 1.00 0.00 H new ATOM 135 N ILE A 10 1.846 2.635 0.259 1.00 0.00 N ATOM 136 CA ILE A 10 0.656 3.390 0.048 1.00 0.00 C ATOM 137 C ILE A 10 -0.537 2.521 0.340 1.00 0.00 C ATOM 138 O ILE A 10 -0.650 1.396 -0.176 1.00 0.00 O ATOM 139 CB ILE A 10 0.596 4.020 -1.376 1.00 0.00 C ATOM 140 CG1 ILE A 10 0.789 2.957 -2.479 1.00 0.00 C ATOM 141 CG2 ILE A 10 1.647 5.123 -1.494 1.00 0.00 C ATOM 142 CD1 ILE A 10 0.705 3.509 -3.892 1.00 0.00 C ATOM 0 H ILE A 10 2.055 1.965 -0.481 1.00 0.00 H new ATOM 0 HA ILE A 10 0.652 4.236 0.736 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.395 4.452 -1.518 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.760 2.480 -2.344 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.033 2.181 -2.358 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.603 5.562 -2.491 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.451 5.894 -0.749 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.638 4.701 -1.327 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.851 2.700 -4.608 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.275 3.960 -4.049 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.479 4.263 -4.034 1.00 0.00 H new ATOM 154 N ALA A 11 -1.389 2.987 1.206 1.00 0.00 N ATOM 155 CA ALA A 11 -2.501 2.198 1.620 1.00 0.00 C ATOM 156 C ALA A 11 -3.793 2.795 1.164 1.00 0.00 C ATOM 157 O ALA A 11 -3.978 4.020 1.172 1.00 0.00 O ATOM 158 CB ALA A 11 -2.505 1.941 3.129 1.00 0.00 C ATOM 0 H ALA A 11 -1.331 3.910 1.636 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.394 1.227 1.137 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.372 1.336 3.393 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.594 1.412 3.410 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.551 2.892 3.660 1.00 0.00 H new ATOM 163 N PHE A 12 -4.659 1.940 0.741 1.00 0.00 N ATOM 164 CA PHE A 12 -5.943 2.305 0.220 1.00 0.00 C ATOM 165 C PHE A 12 -7.016 1.658 1.069 1.00 0.00 C ATOM 166 O PHE A 12 -6.922 0.452 1.353 1.00 0.00 O ATOM 167 CB PHE A 12 -6.071 1.884 -1.258 1.00 0.00 C ATOM 168 CG PHE A 12 -5.155 2.646 -2.196 1.00 0.00 C ATOM 169 CD1 PHE A 12 -3.803 2.350 -2.270 1.00 0.00 C ATOM 170 CD2 PHE A 12 -5.651 3.654 -3.000 1.00 0.00 C ATOM 171 CE1 PHE A 12 -2.970 3.047 -3.120 1.00 0.00 C ATOM 172 CE2 PHE A 12 -4.823 4.353 -3.855 1.00 0.00 C ATOM 173 CZ PHE A 12 -3.481 4.051 -3.914 1.00 0.00 C ATOM 0 H PHE A 12 -4.493 0.934 0.746 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.061 3.388 0.258 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.856 0.819 -1.342 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.103 2.027 -1.578 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.396 1.562 -1.653 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.702 3.899 -2.959 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.918 2.806 -3.163 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.228 5.137 -4.478 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.831 4.599 -4.580 1.00 0.00 H new ATOM 183 N PRO A 13 -8.040 2.448 1.510 1.00 0.00 N ATOM 184 CA PRO A 13 -9.139 1.987 2.409 1.00 0.00 C ATOM 185 C PRO A 13 -9.847 0.707 1.943 1.00 0.00 C ATOM 186 O PRO A 13 -10.515 0.040 2.730 1.00 0.00 O ATOM 187 CB PRO A 13 -10.127 3.154 2.386 1.00 0.00 C ATOM 188 CG PRO A 13 -9.294 4.344 2.091 1.00 0.00 C ATOM 189 CD PRO A 13 -8.208 3.879 1.167 1.00 0.00 C ATOM 0 HA PRO A 13 -8.743 1.733 3.392 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.894 3.009 1.625 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.641 3.257 3.342 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.890 5.130 1.627 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.874 4.761 3.006 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.489 4.009 0.122 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.285 4.438 1.321 1.00 0.00 H new ATOM 197 N ASP A 14 -9.693 0.378 0.665 1.00 0.00 N ATOM 198 CA ASP A 14 -10.256 -0.839 0.064 1.00 0.00 C ATOM 199 C ASP A 14 -9.654 -2.083 0.717 1.00 0.00 C ATOM 200 O ASP A 14 -10.248 -3.177 0.704 1.00 0.00 O ATOM 201 CB ASP A 14 -9.942 -0.892 -1.436 1.00 0.00 C ATOM 202 CG ASP A 14 -10.482 0.281 -2.219 1.00 0.00 C ATOM 203 OD1 ASP A 14 -9.756 1.299 -2.379 1.00 0.00 O ATOM 204 OD2 ASP A 14 -11.623 0.203 -2.717 1.00 0.00 O ATOM 0 H ASP A 14 -9.169 0.952 0.004 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.335 -0.817 0.220 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.861 -0.938 -1.569 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.353 -1.812 -1.850 1.00 0.00 H new