USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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+ 180:sc= -0.106 (180deg=-0.106) USER MOD Single : A 4 THR OG1 : rot 165:sc= -0.0813 USER MOD Single : A 5 LYS NZ :NH3+ -171:sc= -0.0156 (180deg=-0.146) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0128 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.836 0.160 3.100 1.00 0.00 N ATOM 2 CA GLY A 1 -8.068 -0.467 4.139 1.00 0.00 C ATOM 3 C GLY A 1 -6.907 -1.223 3.574 1.00 0.00 C ATOM 4 O GLY A 1 -6.356 -2.114 4.214 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.634 0.677 3.522 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.708 0.290 4.836 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.705 -1.145 4.707 1.00 0.00 H new ATOM 8 N ARG A 2 -6.520 -0.856 2.381 1.00 0.00 N ATOM 9 CA ARG A 2 -5.439 -1.510 1.707 1.00 0.00 C ATOM 10 C ARG A 2 -4.191 -0.668 1.851 1.00 0.00 C ATOM 11 O ARG A 2 -4.220 0.535 1.623 1.00 0.00 O ATOM 12 CB ARG A 2 -5.785 -1.705 0.230 1.00 0.00 C ATOM 13 CG ARG A 2 -4.800 -2.537 -0.608 1.00 0.00 C ATOM 14 CD ARG A 2 -4.688 -3.988 -0.128 1.00 0.00 C ATOM 15 NE ARG A 2 -3.785 -4.147 1.025 1.00 0.00 N ATOM 16 CZ ARG A 2 -4.075 -4.770 2.181 1.00 0.00 C ATOM 17 NH1 ARG A 2 -5.325 -5.126 2.476 1.00 0.00 N ATOM 18 NH2 ARG A 2 -3.111 -4.993 3.051 1.00 0.00 N ATOM 0 H ARG A 2 -6.947 -0.095 1.853 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.266 -2.491 2.150 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.766 -2.177 0.170 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.876 -0.721 -0.230 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.119 -2.528 -1.650 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.816 -2.070 -0.572 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.679 -4.353 0.141 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.332 -4.610 -0.949 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.851 -3.746 0.938 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.080 -4.927 1.820 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.526 -5.598 3.358 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.158 -4.694 2.844 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.318 -5.465 3.932 1.00 0.00 H new ATOM 32 N ALA A 3 -3.156 -1.281 2.312 1.00 0.00 N ATOM 33 CA ALA A 3 -1.849 -0.689 2.447 1.00 0.00 C ATOM 34 C ALA A 3 -0.810 -1.707 2.132 1.00 0.00 C ATOM 35 O ALA A 3 -0.937 -2.871 2.537 1.00 0.00 O ATOM 36 CB ALA A 3 -1.641 -0.095 3.850 1.00 0.00 C ATOM 0 H ALA A 3 -3.188 -2.252 2.622 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.763 0.136 1.740 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.645 0.343 3.916 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.389 0.676 4.033 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.741 -0.882 4.597 1.00 0.00 H new ATOM 41 N THR A 4 0.156 -1.315 1.350 1.00 0.00 N ATOM 42 CA THR A 4 1.226 -2.181 1.019 1.00 0.00 C ATOM 43 C THR A 4 2.346 -2.020 2.034 1.00 0.00 C ATOM 44 O THR A 4 2.765 -0.889 2.352 1.00 0.00 O ATOM 45 CB THR A 4 1.740 -1.925 -0.422 1.00 0.00 C ATOM 46 OG1 THR A 4 2.119 -0.551 -0.581 1.00 0.00 O ATOM 47 CG2 THR A 4 0.661 -2.264 -1.443 1.00 0.00 C ATOM 0 H THR A 4 0.214 -0.387 0.931 1.00 0.00 H new ATOM 0 HA THR A 4 0.862 -3.208 1.051 1.00 0.00 H new ATOM 0 HB THR A 4 2.608 -2.564 -0.588 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.655 -0.452 -1.395 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.040 -2.078 -2.448 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.387 -3.315 -1.347 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.216 -1.642 -1.265 1.00 0.00 H new ATOM 55 N LYS A 5 2.786 -3.131 2.594 1.00 0.00 N ATOM 56 CA LYS A 5 3.871 -3.122 3.553 1.00 0.00 C ATOM 57 C LYS A 5 5.189 -2.852 2.848 1.00 0.00 C ATOM 58 O LYS A 5 6.156 -2.411 3.460 1.00 0.00 O ATOM 59 CB LYS A 5 3.956 -4.452 4.316 1.00 0.00 C ATOM 60 CG LYS A 5 4.285 -5.669 3.452 1.00 0.00 C ATOM 61 CD LYS A 5 4.509 -6.920 4.297 1.00 0.00 C ATOM 62 CE LYS A 5 5.697 -6.760 5.256 1.00 0.00 C ATOM 63 NZ LYS A 5 6.968 -6.495 4.537 1.00 0.00 N ATOM 0 H LYS A 5 2.405 -4.057 2.398 1.00 0.00 H new ATOM 0 HA LYS A 5 3.672 -2.328 4.273 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.715 -4.361 5.093 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.005 -4.628 4.818 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.471 -5.846 2.749 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.178 -5.465 2.861 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.607 -7.137 4.870 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.684 -7.774 3.642 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.496 -5.942 5.947 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.802 -7.665 5.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.762 -6.546 5.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.099 -7.206 3.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.934 -5.547 4.111 1.00 0.00 H new ATOM 77 N SER A 6 5.218 -3.132 1.575 1.00 0.00 N ATOM 78 CA SER A 6 6.377 -2.932 0.784 1.00 0.00 C ATOM 79 C SER A 6 6.202 -1.715 -0.103 1.00 0.00 C ATOM 80 O SER A 6 5.061 -1.299 -0.402 1.00 0.00 O ATOM 81 CB SER A 6 6.638 -4.182 -0.039 1.00 0.00 C ATOM 82 OG SER A 6 5.447 -4.609 -0.689 1.00 0.00 O ATOM 0 H SER A 6 4.422 -3.510 1.061 1.00 0.00 H new ATOM 0 HA SER A 6 7.238 -2.750 1.427 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.412 -3.981 -0.780 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.012 -4.977 0.606 1.00 0.00 H new ATOM 0 HG SER A 6 5.633 -5.414 -1.216 1.00 0.00 H new ATOM 88 N ILE A 7 7.306 -1.138 -0.501 1.00 0.00 N ATOM 89 CA ILE A 7 7.296 0.006 -1.364 1.00 0.00 C ATOM 90 C ILE A 7 6.971 -0.437 -2.805 1.00 0.00 C ATOM 91 O ILE A 7 7.291 -1.577 -3.190 1.00 0.00 O ATOM 92 CB ILE A 7 8.649 0.777 -1.309 1.00 0.00 C ATOM 93 CG1 ILE A 7 9.817 -0.104 -1.783 1.00 0.00 C ATOM 94 CG2 ILE A 7 8.905 1.283 0.110 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.157 0.601 -1.784 1.00 0.00 C ATOM 0 H ILE A 7 8.239 -1.452 -0.233 1.00 0.00 H new ATOM 0 HA ILE A 7 6.523 0.693 -1.019 1.00 0.00 H new ATOM 0 HB ILE A 7 8.581 1.629 -1.986 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.880 -0.982 -1.141 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.604 -0.461 -2.791 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.853 1.821 0.139 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.099 1.953 0.408 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.947 0.437 0.796 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.929 -0.086 -2.130 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.114 1.464 -2.449 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.394 0.933 -0.773 1.00 0.00 H new ATOM 107 N PRO A 8 6.292 0.401 -3.604 1.00 0.00 N ATOM 108 CA PRO A 8 5.818 1.726 -3.183 1.00 0.00 C ATOM 109 C PRO A 8 4.628 1.599 -2.238 1.00 0.00 C ATOM 110 O PRO A 8 3.681 0.849 -2.538 1.00 0.00 O ATOM 111 CB PRO A 8 5.360 2.390 -4.498 1.00 0.00 C ATOM 112 CG PRO A 8 5.832 1.488 -5.590 1.00 0.00 C ATOM 113 CD PRO A 8 5.921 0.121 -4.991 1.00 0.00 C ATOM 0 HA PRO A 8 6.586 2.291 -2.654 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.276 2.502 -4.523 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.786 3.388 -4.602 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.140 1.500 -6.432 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.801 1.811 -5.970 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.973 -0.412 -5.057 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.668 -0.494 -5.494 1.00 0.00 H new ATOM 121 N PRO A 9 4.650 2.293 -1.081 1.00 0.00 N ATOM 122 CA PRO A 9 3.570 2.222 -0.117 1.00 0.00 C ATOM 123 C PRO A 9 2.345 2.941 -0.643 1.00 0.00 C ATOM 124 O PRO A 9 2.276 4.178 -0.647 1.00 0.00 O ATOM 125 CB PRO A 9 4.118 2.923 1.135 1.00 0.00 C ATOM 126 CG PRO A 9 5.568 3.150 0.861 1.00 0.00 C ATOM 127 CD PRO A 9 5.700 3.217 -0.630 1.00 0.00 C ATOM 0 HA PRO A 9 3.263 1.197 0.089 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.600 3.865 1.316 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.978 2.307 2.023 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.913 4.074 1.325 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.174 2.342 1.271 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.541 4.227 -1.007 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.689 2.903 -0.965 1.00 0.00 H new ATOM 135 N ARG A 10 1.432 2.179 -1.153 1.00 0.00 N ATOM 136 CA ARG A 10 0.215 2.690 -1.707 1.00 0.00 C ATOM 137 C ARG A 10 -0.904 2.313 -0.802 1.00 0.00 C ATOM 138 O ARG A 10 -1.102 1.123 -0.506 1.00 0.00 O ATOM 139 CB ARG A 10 -0.016 2.124 -3.111 1.00 0.00 C ATOM 140 CG ARG A 10 1.007 2.580 -4.141 1.00 0.00 C ATOM 141 CD ARG A 10 0.874 4.063 -4.435 1.00 0.00 C ATOM 142 NE ARG A 10 -0.412 4.378 -5.076 1.00 0.00 N ATOM 143 CZ ARG A 10 -1.155 5.472 -4.833 1.00 0.00 C ATOM 144 NH1 ARG A 10 -0.793 6.345 -3.895 1.00 0.00 N ATOM 145 NH2 ARG A 10 -2.265 5.677 -5.527 1.00 0.00 N ATOM 0 H ARG A 10 1.511 1.163 -1.198 1.00 0.00 H new ATOM 0 HA ARG A 10 0.273 3.775 -1.794 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.003 1.035 -3.059 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.011 2.415 -3.449 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.012 2.369 -3.776 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.876 2.012 -5.062 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.966 4.627 -3.507 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.691 4.380 -5.083 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.769 3.712 -5.761 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.056 6.187 -3.352 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.365 7.171 -3.720 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.551 5.007 -6.241 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.833 6.505 -5.348 1.00 0.00 H new ATOM 159 N ALA A 11 -1.603 3.294 -0.313 1.00 0.00 N ATOM 160 CA ALA A 11 -2.680 3.030 0.571 1.00 0.00 C ATOM 161 C ALA A 11 -3.957 3.479 -0.042 1.00 0.00 C ATOM 162 O ALA A 11 -4.031 4.552 -0.641 1.00 0.00 O ATOM 163 CB ALA A 11 -2.469 3.632 1.968 1.00 0.00 C ATOM 0 H ALA A 11 -1.441 4.280 -0.516 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.726 1.952 0.726 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.326 3.397 2.599 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.566 3.213 2.412 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.365 4.714 1.886 1.00 0.00 H new ATOM 168 N PHE A 12 -4.941 2.664 0.091 1.00 0.00 N ATOM 169 CA PHE A 12 -6.220 2.891 -0.518 1.00 0.00 C ATOM 170 C PHE A 12 -7.278 2.883 0.562 1.00 0.00 C ATOM 171 O PHE A 12 -7.190 2.075 1.503 1.00 0.00 O ATOM 172 CB PHE A 12 -6.518 1.816 -1.579 1.00 0.00 C ATOM 173 CG PHE A 12 -5.493 1.728 -2.683 1.00 0.00 C ATOM 174 CD1 PHE A 12 -4.415 0.857 -2.584 1.00 0.00 C ATOM 175 CD2 PHE A 12 -5.603 2.518 -3.813 1.00 0.00 C ATOM 176 CE1 PHE A 12 -3.475 0.777 -3.588 1.00 0.00 C ATOM 177 CE2 PHE A 12 -4.665 2.440 -4.820 1.00 0.00 C ATOM 178 CZ PHE A 12 -3.600 1.570 -4.709 1.00 0.00 C ATOM 0 H PHE A 12 -4.888 1.802 0.634 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.218 3.857 -1.022 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.587 0.846 -1.086 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.493 2.020 -2.021 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.313 0.234 -1.708 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.433 3.203 -3.907 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.642 0.095 -3.497 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.764 3.061 -5.698 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.866 1.510 -5.499 1.00 0.00 H new ATOM 188 N PRO A 13 -8.295 3.766 0.441 1.00 0.00 N ATOM 189 CA PRO A 13 -9.363 3.965 1.452 1.00 0.00 C ATOM 190 C PRO A 13 -10.196 2.718 1.832 1.00 0.00 C ATOM 191 O PRO A 13 -11.070 2.806 2.689 1.00 0.00 O ATOM 192 CB PRO A 13 -10.274 5.031 0.827 1.00 0.00 C ATOM 193 CG PRO A 13 -9.906 5.072 -0.615 1.00 0.00 C ATOM 194 CD PRO A 13 -8.466 4.692 -0.693 1.00 0.00 C ATOM 0 HA PRO A 13 -8.900 4.241 2.399 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.325 4.774 0.957 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.123 6.002 1.299 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.521 4.382 -1.193 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.068 6.067 -1.029 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.228 4.213 -1.643 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.815 5.562 -0.603 1.00 0.00 H new ATOM 202 N ASP A 14 -9.932 1.579 1.220 1.00 0.00 N ATOM 203 CA ASP A 14 -10.667 0.354 1.560 1.00 0.00 C ATOM 204 C ASP A 14 -9.948 -0.386 2.667 1.00 0.00 C ATOM 205 O ASP A 14 -10.402 -1.429 3.122 1.00 0.00 O ATOM 206 CB ASP A 14 -10.841 -0.585 0.350 1.00 0.00 C ATOM 207 CG ASP A 14 -9.548 -1.191 -0.147 1.00 0.00 C ATOM 208 OD1 ASP A 14 -9.269 -2.383 0.148 1.00 0.00 O ATOM 209 OD2 ASP A 14 -8.798 -0.495 -0.852 1.00 0.00 O ATOM 0 H ASP A 14 -9.226 1.466 0.493 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.661 0.658 1.888 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.526 -1.388 0.621 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.307 -0.030 -0.464 1.00 0.00 H new