USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 106 hydrogens (9 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 H2 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 11 2AGH1AA : A 11 2AG C1A : A 3 RVJ NE :(H bumps) USER MOD NoAdj-H: A 11 2AG H2 : A 11 2AG N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 2AG H1E : A 11 2AG C1E : A 3 RVJ NG :(H bumps) USER MOD NoAdj-H: A 11 2AG H : A 11 2AG N : A 10 ILE C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -136:sc= 0 (180deg=-0.42) USER MOD Single : A 4 THR OG1 : rot 160:sc= 0.778 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.582 -1.329 -0.219 1.00 0.00 N ATOM 2 CA GLY A 1 -7.841 -2.139 -1.155 1.00 0.00 C ATOM 3 C GLY A 1 -6.465 -2.558 -0.686 1.00 0.00 C ATOM 4 O GLY A 1 -6.182 -2.587 0.506 1.00 0.00 O ATOM 0 H3 GLY A 1 -9.565 -1.666 -0.171 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.421 -3.035 -1.377 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.738 -1.586 -2.089 1.00 0.00 H new ATOM 8 N ARG A 2 -5.613 -2.861 -1.643 1.00 0.00 N ATOM 9 CA ARG A 2 -4.271 -3.376 -1.388 1.00 0.00 C ATOM 10 C ARG A 2 -3.310 -2.307 -0.865 1.00 0.00 C ATOM 11 O ARG A 2 -3.562 -1.099 -0.981 1.00 0.00 O ATOM 12 CB ARG A 2 -3.685 -4.003 -2.669 1.00 0.00 C ATOM 13 CG ARG A 2 -3.602 -3.040 -3.857 1.00 0.00 C ATOM 14 CD ARG A 2 -2.980 -3.697 -5.084 1.00 0.00 C ATOM 15 NE ARG A 2 -1.550 -3.998 -4.906 1.00 0.00 N ATOM 16 CZ ARG A 2 -0.864 -4.930 -5.588 1.00 0.00 C ATOM 17 NH1 ARG A 2 -1.475 -5.704 -6.479 1.00 0.00 N ATOM 18 NH2 ARG A 2 0.437 -5.069 -5.377 1.00 0.00 N ATOM 0 H ARG A 2 -5.829 -2.758 -2.634 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.375 -4.132 -0.610 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.686 -4.381 -2.451 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.295 -4.861 -2.953 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.602 -2.683 -4.105 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.013 -2.167 -3.575 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.516 -4.620 -5.308 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.104 -3.040 -5.945 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.039 -3.456 -4.209 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.474 -5.593 -6.650 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.945 -6.409 -6.991 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.911 -4.470 -4.700 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.965 -5.775 -5.891 1.00 0.00 H new HETATM 32 N RVJ A 3 -2.226 -2.770 -0.292 1.00 0.00 N HETATM 33 CA RVJ A 3 -1.152 -1.937 0.150 1.00 0.00 C HETATM 34 CB RVJ A 3 -1.248 -1.524 1.624 1.00 0.00 C HETATM 35 NG RVJ A 3 -0.278 -0.524 1.920 1.00 0.00 N HETATM 36 ND RVJ A 3 1.063 -0.717 2.230 1.00 0.00 N HETATM 37 NE RVJ A 3 1.642 0.425 2.284 1.00 0.00 N HETATM 38 C RVJ A 3 0.180 -2.565 -0.141 1.00 0.00 C HETATM 39 O RVJ A 3 0.611 -3.498 0.533 1.00 0.00 O ATOM 44 N THR A 4 0.834 -2.052 -1.126 1.00 0.00 N ATOM 45 CA THR A 4 2.133 -2.507 -1.469 1.00 0.00 C ATOM 46 C THR A 4 3.113 -1.593 -0.760 1.00 0.00 C ATOM 47 O THR A 4 3.146 -0.405 -1.021 1.00 0.00 O ATOM 48 CB THR A 4 2.330 -2.415 -2.969 1.00 0.00 C ATOM 49 OG1 THR A 4 1.149 -2.950 -3.605 1.00 0.00 O ATOM 50 CG2 THR A 4 3.545 -3.223 -3.412 1.00 0.00 C ATOM 0 H THR A 4 0.479 -1.301 -1.718 1.00 0.00 H new ATOM 0 HA THR A 4 2.280 -3.546 -1.173 1.00 0.00 H new ATOM 0 HB THR A 4 2.494 -1.374 -3.249 1.00 0.00 H new ATOM 0 HG1 THR A 4 1.098 -2.623 -4.527 1.00 0.00 H new ATOM 0 HG21 THR A 4 3.663 -3.140 -4.492 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.437 -2.838 -2.919 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.404 -4.270 -3.142 1.00 0.00 H new ATOM 58 N LYS A 5 3.873 -2.153 0.136 1.00 0.00 N ATOM 59 CA LYS A 5 4.781 -1.407 0.995 1.00 0.00 C ATOM 60 C LYS A 5 6.089 -1.075 0.305 1.00 0.00 C ATOM 61 O LYS A 5 6.990 -0.489 0.909 1.00 0.00 O ATOM 62 CB LYS A 5 5.048 -2.203 2.245 1.00 0.00 C ATOM 63 CG LYS A 5 3.817 -2.475 3.073 1.00 0.00 C ATOM 64 CD LYS A 5 4.132 -3.482 4.130 1.00 0.00 C ATOM 65 CE LYS A 5 2.942 -3.752 5.037 1.00 0.00 C ATOM 66 NZ LYS A 5 3.283 -4.702 6.117 1.00 0.00 N ATOM 0 H LYS A 5 3.888 -3.159 0.302 1.00 0.00 H new ATOM 0 HA LYS A 5 4.301 -0.460 1.243 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.504 -3.153 1.968 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.774 -1.667 2.857 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.464 -1.551 3.531 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.013 -2.842 2.436 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.447 -4.413 3.660 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.971 -3.127 4.729 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.596 -2.815 5.473 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.118 -4.152 4.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.447 -4.862 6.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.589 -5.605 5.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.053 -4.308 6.695 1.00 0.00 H new ATOM 80 N SER A 6 6.196 -1.460 -0.926 1.00 0.00 N ATOM 81 CA SER A 6 7.359 -1.165 -1.706 1.00 0.00 C ATOM 82 C SER A 6 7.288 0.307 -2.036 1.00 0.00 C ATOM 83 O SER A 6 6.320 0.762 -2.631 1.00 0.00 O ATOM 84 CB SER A 6 7.363 -1.988 -2.974 1.00 0.00 C ATOM 85 OG SER A 6 8.649 -2.031 -3.573 1.00 0.00 O ATOM 0 H SER A 6 5.479 -1.989 -1.422 1.00 0.00 H new ATOM 0 HA SER A 6 8.272 -1.404 -1.160 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.033 -3.002 -2.749 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.647 -1.569 -3.681 1.00 0.00 H new ATOM 0 HG SER A 6 8.612 -2.573 -4.389 1.00 0.00 H new ATOM 91 N ILE A 7 8.298 1.016 -1.644 1.00 0.00 N ATOM 92 CA ILE A 7 8.316 2.477 -1.712 1.00 0.00 C ATOM 93 C ILE A 7 8.322 3.010 -3.151 1.00 0.00 C ATOM 94 O ILE A 7 9.084 2.517 -3.997 1.00 0.00 O ATOM 95 CB ILE A 7 9.486 3.089 -0.891 1.00 0.00 C ATOM 96 CG1 ILE A 7 10.845 2.550 -1.379 1.00 0.00 C ATOM 97 CG2 ILE A 7 9.290 2.800 0.597 1.00 0.00 C ATOM 98 CD1 ILE A 7 12.042 3.138 -0.668 1.00 0.00 C ATOM 0 H ILE A 7 9.152 0.611 -1.261 1.00 0.00 H new ATOM 0 HA ILE A 7 7.381 2.801 -1.255 1.00 0.00 H new ATOM 0 HB ILE A 7 9.485 4.169 -1.040 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.859 1.467 -1.253 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.938 2.748 -2.447 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.115 3.233 1.163 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.350 3.239 0.932 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.265 1.722 0.758 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.956 2.703 -1.074 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.058 4.218 -0.814 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.977 2.917 0.397 1.00 0.00 H new ATOM 110 N PRO A 8 7.457 4.002 -3.470 1.00 0.00 N ATOM 111 CA PRO A 8 6.487 4.598 -2.522 1.00 0.00 C ATOM 112 C PRO A 8 5.327 3.645 -2.245 1.00 0.00 C ATOM 113 O PRO A 8 4.728 3.106 -3.184 1.00 0.00 O ATOM 114 CB PRO A 8 5.962 5.834 -3.269 1.00 0.00 C ATOM 115 CG PRO A 8 6.855 5.992 -4.451 1.00 0.00 C ATOM 116 CD PRO A 8 7.344 4.622 -4.781 1.00 0.00 C ATOM 0 HA PRO A 8 6.943 4.825 -1.558 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.925 5.696 -3.576 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.992 6.719 -2.633 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.316 6.427 -5.292 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.687 6.660 -4.226 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.646 4.086 -5.424 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.301 4.648 -5.301 1.00 0.00 H new ATOM 124 N PRO A 9 4.986 3.430 -0.970 1.00 0.00 N ATOM 125 CA PRO A 9 3.972 2.468 -0.597 1.00 0.00 C ATOM 126 C PRO A 9 2.557 2.916 -0.957 1.00 0.00 C ATOM 127 O PRO A 9 1.993 3.845 -0.355 1.00 0.00 O ATOM 128 CB PRO A 9 4.150 2.311 0.908 1.00 0.00 C ATOM 129 CG PRO A 9 4.721 3.600 1.360 1.00 0.00 C ATOM 130 CD PRO A 9 5.537 4.130 0.208 1.00 0.00 C ATOM 0 HA PRO A 9 4.091 1.530 -1.139 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.199 2.106 1.399 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.815 1.480 1.143 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.932 4.301 1.632 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.342 3.461 2.245 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.438 5.211 0.113 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.598 3.917 0.339 1.00 0.00 H new ATOM 138 N ILE A 10 2.012 2.265 -1.947 1.00 0.00 N ATOM 139 CA ILE A 10 0.681 2.534 -2.424 1.00 0.00 C ATOM 140 C ILE A 10 -0.300 1.692 -1.635 1.00 0.00 C ATOM 141 O ILE A 10 -0.327 0.458 -1.779 1.00 0.00 O ATOM 142 CB ILE A 10 0.539 2.191 -3.937 1.00 0.00 C ATOM 143 CG1 ILE A 10 1.504 3.038 -4.776 1.00 0.00 C ATOM 144 CG2 ILE A 10 -0.903 2.391 -4.411 1.00 0.00 C ATOM 145 CD1 ILE A 10 1.478 2.715 -6.259 1.00 0.00 C ATOM 0 H ILE A 10 2.488 1.519 -2.455 1.00 0.00 H new ATOM 0 HA ILE A 10 0.476 3.596 -2.293 1.00 0.00 H new ATOM 0 HB ILE A 10 0.797 1.140 -4.070 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.260 4.091 -4.640 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.517 2.895 -4.401 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.975 2.145 -5.470 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.567 1.741 -3.841 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.195 3.430 -4.259 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.187 3.356 -6.783 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.753 1.671 -6.409 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.475 2.886 -6.651 1.00 0.00 H new HETATM 157 C1A 2AG A 11 0.768 1.381 2.033 1.00 0.00 C HETATM 158 C1E 2AG A 11 -0.435 0.806 1.818 1.00 0.00 C HETATM 159 CB 2AG A 11 -1.712 1.526 1.485 1.00 0.00 C HETATM 160 CA 2AG A 11 -2.056 1.631 -0.007 1.00 0.00 C HETATM 161 C 2AG A 11 -3.386 2.298 -0.131 1.00 0.00 C HETATM 162 O 2AG A 11 -3.469 3.509 -0.337 1.00 0.00 O HETATM 163 N 2AG A 11 -1.057 2.327 -0.776 1.00 0.00 N HETATM 0 HB3 2AG A 11 -2.534 1.020 1.992 1.00 0.00 H new HETATM 0 HB2 2AG A 11 -1.655 2.534 1.896 1.00 0.00 H new HETATM 0 HA 2AG A 11 -2.088 0.624 -0.422 1.00 0.00 H new HETATM 0 H1A 2AG A 11 0.873 2.464 1.971 1.00 0.00 H new ATOM 169 N PHE A 12 -4.408 1.512 -0.057 1.00 0.00 N ATOM 170 CA PHE A 12 -5.752 1.995 0.003 1.00 0.00 C ATOM 171 C PHE A 12 -6.368 1.407 1.246 1.00 0.00 C ATOM 172 O PHE A 12 -6.083 0.252 1.567 1.00 0.00 O ATOM 173 CB PHE A 12 -6.546 1.585 -1.241 1.00 0.00 C ATOM 174 CG PHE A 12 -5.934 2.082 -2.519 1.00 0.00 C ATOM 175 CD1 PHE A 12 -5.156 1.247 -3.302 1.00 0.00 C ATOM 176 CD2 PHE A 12 -6.117 3.394 -2.920 1.00 0.00 C ATOM 177 CE1 PHE A 12 -4.574 1.712 -4.459 1.00 0.00 C ATOM 178 CE2 PHE A 12 -5.540 3.862 -4.078 1.00 0.00 C ATOM 179 CZ PHE A 12 -4.766 3.022 -4.849 1.00 0.00 C ATOM 0 H PHE A 12 -4.333 0.495 -0.036 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.766 3.084 0.035 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.617 0.498 -1.278 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.563 1.968 -1.159 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.004 0.221 -3.002 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.719 4.058 -2.317 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.967 1.052 -5.062 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.694 4.887 -4.383 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.310 3.388 -5.757 1.00 0.00 H new ATOM 189 N PRO A 13 -7.170 2.185 1.997 1.00 0.00 N ATOM 190 CA PRO A 13 -7.793 1.714 3.234 1.00 0.00 C ATOM 191 C PRO A 13 -8.584 0.425 3.050 1.00 0.00 C ATOM 192 O PRO A 13 -8.564 -0.464 3.912 1.00 0.00 O ATOM 193 CB PRO A 13 -8.707 2.868 3.680 1.00 0.00 C ATOM 194 CG PRO A 13 -8.713 3.850 2.553 1.00 0.00 C ATOM 195 CD PRO A 13 -7.484 3.594 1.731 1.00 0.00 C ATOM 0 HA PRO A 13 -7.036 1.465 3.978 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.715 2.509 3.889 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.336 3.328 4.596 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.612 3.734 1.947 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.715 4.871 2.933 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.668 3.769 0.671 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.663 4.249 2.024 1.00 0.00 H new ATOM 203 N ASP A 14 -9.237 0.316 1.940 1.00 0.00 N ATOM 204 CA ASP A 14 -10.026 -0.872 1.637 1.00 0.00 C ATOM 205 C ASP A 14 -9.220 -1.852 0.812 1.00 0.00 C ATOM 206 O ASP A 14 -9.172 -3.050 1.121 1.00 0.00 O ATOM 207 CB ASP A 14 -11.313 -0.509 0.889 1.00 0.00 C ATOM 208 CG ASP A 14 -12.148 -1.721 0.516 1.00 0.00 C ATOM 209 OD1 ASP A 14 -12.965 -2.183 1.353 1.00 0.00 O ATOM 210 OD2 ASP A 14 -12.024 -2.223 -0.621 1.00 0.00 O ATOM 0 H ASP A 14 -9.251 1.031 1.212 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.295 -1.337 2.586 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.910 0.159 1.509 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.057 0.041 -0.017 1.00 0.00 H new TER 215 ASP A 14