USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 109 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+ 175:sc= -0.127 (180deg=-0.17) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 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 Single : A 7 LYS NZ :NH3+ -166:sc= -0.0315 (180deg=-0.229) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.584 -1.254 1.793 1.00 0.00 N ATOM 2 CA GLY A 1 -7.951 -2.388 2.399 1.00 0.00 C ATOM 3 C GLY A 1 -6.891 -2.958 1.507 1.00 0.00 C ATOM 4 O GLY A 1 -6.891 -4.146 1.206 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.369 -0.932 2.394 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.510 -2.095 3.352 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.698 -3.152 2.615 1.00 0.00 H new ATOM 8 N ARG A 2 -5.993 -2.114 1.062 1.00 0.00 N ATOM 9 CA ARG A 2 -4.913 -2.544 0.209 1.00 0.00 C ATOM 10 C ARG A 2 -3.653 -1.775 0.550 1.00 0.00 C ATOM 11 O ARG A 2 -3.538 -0.602 0.244 1.00 0.00 O ATOM 12 CB ARG A 2 -5.287 -2.370 -1.277 1.00 0.00 C ATOM 13 CG ARG A 2 -4.200 -2.774 -2.276 1.00 0.00 C ATOM 14 CD ARG A 2 -3.791 -4.240 -2.144 1.00 0.00 C ATOM 15 NE ARG A 2 -4.911 -5.163 -2.357 1.00 0.00 N ATOM 16 CZ ARG A 2 -4.897 -6.242 -3.160 1.00 0.00 C ATOM 17 NH1 ARG A 2 -3.863 -6.485 -3.966 1.00 0.00 N ATOM 18 NH2 ARG A 2 -5.945 -7.046 -3.180 1.00 0.00 N ATOM 0 H ARG A 2 -5.989 -1.117 1.279 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.728 -3.605 0.379 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.182 -2.958 -1.481 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.546 -1.325 -1.450 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.558 -2.591 -3.289 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.324 -2.142 -2.128 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.003 -4.459 -2.865 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.371 -4.408 -1.152 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.776 -4.970 -1.852 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.067 -5.848 -3.980 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.868 -7.308 -4.569 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.753 -6.845 -2.591 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.946 -7.867 -3.785 1.00 0.00 H new ATOM 32 N ALA A 3 -2.753 -2.430 1.210 1.00 0.00 N ATOM 33 CA ALA A 3 -1.484 -1.858 1.599 1.00 0.00 C ATOM 34 C ALA A 3 -0.371 -2.449 0.776 1.00 0.00 C ATOM 35 O ALA A 3 -0.334 -3.663 0.545 1.00 0.00 O ATOM 36 CB ALA A 3 -1.228 -2.117 3.083 1.00 0.00 C ATOM 0 H ALA A 3 -2.873 -3.399 1.505 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.517 -0.783 1.425 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.270 -1.683 3.368 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.023 -1.662 3.674 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.209 -3.191 3.267 1.00 0.00 H new ATOM 41 N TYR A 4 0.502 -1.608 0.312 1.00 0.00 N ATOM 42 CA TYR A 4 1.632 -2.039 -0.463 1.00 0.00 C ATOM 43 C TYR A 4 2.853 -2.142 0.396 1.00 0.00 C ATOM 44 O TYR A 4 3.098 -1.291 1.256 1.00 0.00 O ATOM 45 CB TYR A 4 1.881 -1.112 -1.659 1.00 0.00 C ATOM 46 CG TYR A 4 0.861 -1.280 -2.754 1.00 0.00 C ATOM 47 CD1 TYR A 4 -0.418 -0.762 -2.633 1.00 0.00 C ATOM 48 CD2 TYR A 4 1.174 -1.985 -3.903 1.00 0.00 C ATOM 49 CE1 TYR A 4 -1.351 -0.948 -3.619 1.00 0.00 C ATOM 50 CE2 TYR A 4 0.249 -2.165 -4.897 1.00 0.00 C ATOM 51 CZ TYR A 4 -1.013 -1.647 -4.748 1.00 0.00 C ATOM 52 OH TYR A 4 -1.945 -1.852 -5.721 1.00 0.00 O ATOM 0 H TYR A 4 0.453 -0.600 0.459 1.00 0.00 H new ATOM 0 HA TYR A 4 1.405 -3.029 -0.858 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.873 -0.077 -1.318 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.875 -1.307 -2.062 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.684 -0.203 -1.748 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.164 -2.400 -4.018 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -2.347 -0.546 -3.507 1.00 0.00 H new ATOM 0 HE2 TYR A 4 0.511 -2.711 -5.791 1.00 0.00 H new ATOM 0 HH TYR A 4 -1.545 -2.364 -6.455 1.00 0.00 H new ATOM 62 N LYS A 5 3.621 -3.175 0.160 1.00 0.00 N ATOM 63 CA LYS A 5 4.834 -3.428 0.894 1.00 0.00 C ATOM 64 C LYS A 5 6.024 -2.842 0.139 1.00 0.00 C ATOM 65 O LYS A 5 7.191 -3.096 0.457 1.00 0.00 O ATOM 66 CB LYS A 5 4.975 -4.935 1.159 1.00 0.00 C ATOM 67 CG LYS A 5 4.870 -5.825 -0.078 1.00 0.00 C ATOM 68 CD LYS A 5 4.797 -7.305 0.292 1.00 0.00 C ATOM 69 CE LYS A 5 6.028 -7.752 1.042 1.00 0.00 C ATOM 70 NZ LYS A 5 5.958 -9.165 1.454 1.00 0.00 N ATOM 0 H LYS A 5 3.419 -3.872 -0.556 1.00 0.00 H new ATOM 0 HA LYS A 5 4.800 -2.936 1.866 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.938 -5.115 1.636 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.206 -5.236 1.870 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.984 -5.549 -0.650 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.732 -5.654 -0.723 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.913 -7.484 0.903 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.685 -7.902 -0.613 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.906 -7.604 0.413 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.159 -7.126 1.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.827 -9.421 1.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.137 -9.305 2.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.861 -9.768 0.612 1.00 0.00 H new ATOM 84 N SER A 6 5.695 -2.037 -0.838 1.00 0.00 N ATOM 85 CA SER A 6 6.630 -1.301 -1.642 1.00 0.00 C ATOM 86 C SER A 6 7.172 -0.106 -0.844 1.00 0.00 C ATOM 87 O SER A 6 6.715 0.161 0.267 1.00 0.00 O ATOM 88 CB SER A 6 5.909 -0.807 -2.884 1.00 0.00 C ATOM 89 OG SER A 6 5.339 -1.891 -3.603 1.00 0.00 O ATOM 0 H SER A 6 4.725 -1.871 -1.105 1.00 0.00 H new ATOM 0 HA SER A 6 7.466 -1.940 -1.925 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.127 -0.103 -2.600 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.607 -0.267 -3.524 1.00 0.00 H new ATOM 0 HG SER A 6 4.878 -1.550 -4.398 1.00 0.00 H new ATOM 95 N LYS A 7 8.165 0.554 -1.373 1.00 0.00 N ATOM 96 CA LYS A 7 8.732 1.725 -0.752 1.00 0.00 C ATOM 97 C LYS A 7 8.339 2.974 -1.550 1.00 0.00 C ATOM 98 O LYS A 7 8.659 3.067 -2.735 1.00 0.00 O ATOM 99 CB LYS A 7 10.261 1.587 -0.685 1.00 0.00 C ATOM 100 CG LYS A 7 10.983 2.828 -0.186 1.00 0.00 C ATOM 101 CD LYS A 7 12.487 2.610 -0.062 1.00 0.00 C ATOM 102 CE LYS A 7 12.844 1.670 1.086 1.00 0.00 C ATOM 103 NZ LYS A 7 12.467 2.237 2.404 1.00 0.00 N ATOM 0 H LYS A 7 8.609 0.295 -2.254 1.00 0.00 H new ATOM 0 HA LYS A 7 8.346 1.823 0.263 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.510 0.750 -0.033 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.635 1.339 -1.678 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.793 3.656 -0.869 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.578 3.116 0.784 1.00 0.00 H new ATOM 0 HD2 LYS A 7 12.871 2.200 -0.996 1.00 0.00 H new ATOM 0 HD3 LYS A 7 12.980 3.570 0.091 1.00 0.00 H new ATOM 0 HE2 LYS A 7 12.338 0.715 0.944 1.00 0.00 H new ATOM 0 HE3 LYS A 7 13.915 1.469 1.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 12.929 1.694 3.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 12.772 3.230 2.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.435 2.185 2.522 1.00 0.00 H new ATOM 117 N PRO A 8 7.605 3.930 -0.957 1.00 0.00 N ATOM 118 CA PRO A 8 7.092 3.848 0.419 1.00 0.00 C ATOM 119 C PRO A 8 5.775 3.054 0.476 1.00 0.00 C ATOM 120 O PRO A 8 5.108 2.875 -0.558 1.00 0.00 O ATOM 121 CB PRO A 8 6.827 5.319 0.756 1.00 0.00 C ATOM 122 CG PRO A 8 6.438 5.931 -0.540 1.00 0.00 C ATOM 123 CD PRO A 8 7.221 5.205 -1.599 1.00 0.00 C ATOM 0 HA PRO A 8 7.776 3.345 1.102 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.034 5.420 1.497 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.714 5.798 1.171 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.366 5.831 -0.711 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.665 6.997 -0.551 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.620 5.036 -2.493 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.097 5.775 -1.907 1.00 0.00 H new ATOM 131 N PRO A 9 5.399 2.534 1.651 1.00 0.00 N ATOM 132 CA PRO A 9 4.161 1.792 1.798 1.00 0.00 C ATOM 133 C PRO A 9 2.939 2.695 1.615 1.00 0.00 C ATOM 134 O PRO A 9 2.638 3.545 2.462 1.00 0.00 O ATOM 135 CB PRO A 9 4.221 1.225 3.225 1.00 0.00 C ATOM 136 CG PRO A 9 5.202 2.083 3.948 1.00 0.00 C ATOM 137 CD PRO A 9 6.166 2.592 2.913 1.00 0.00 C ATOM 0 HA PRO A 9 4.061 1.011 1.044 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.242 1.258 3.703 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.538 0.182 3.221 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.699 2.910 4.450 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.723 1.513 4.717 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.491 3.608 3.136 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.062 1.974 2.864 1.00 0.00 H new ATOM 145 N ILE A 10 2.310 2.577 0.476 1.00 0.00 N ATOM 146 CA ILE A 10 1.105 3.313 0.186 1.00 0.00 C ATOM 147 C ILE A 10 -0.083 2.379 0.387 1.00 0.00 C ATOM 148 O ILE A 10 -0.007 1.184 0.056 1.00 0.00 O ATOM 149 CB ILE A 10 1.119 3.916 -1.267 1.00 0.00 C ATOM 150 CG1 ILE A 10 -0.164 4.716 -1.566 1.00 0.00 C ATOM 151 CG2 ILE A 10 1.350 2.843 -2.331 1.00 0.00 C ATOM 152 CD1 ILE A 10 -0.357 5.937 -0.682 1.00 0.00 C ATOM 0 H ILE A 10 2.619 1.966 -0.280 1.00 0.00 H new ATOM 0 HA ILE A 10 1.030 4.163 0.864 1.00 0.00 H new ATOM 0 HB ILE A 10 1.961 4.607 -1.308 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.145 5.035 -2.608 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.025 4.057 -1.450 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.352 3.304 -3.319 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.310 2.357 -2.155 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.553 2.101 -2.279 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.282 6.443 -0.957 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.410 5.626 0.361 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.483 6.619 -0.815 1.00 0.00 H new ATOM 164 N ALA A 11 -1.140 2.875 0.981 1.00 0.00 N ATOM 165 CA ALA A 11 -2.278 2.051 1.249 1.00 0.00 C ATOM 166 C ALA A 11 -3.519 2.728 0.723 1.00 0.00 C ATOM 167 O ALA A 11 -3.576 3.956 0.623 1.00 0.00 O ATOM 168 CB ALA A 11 -2.463 1.776 2.767 1.00 0.00 C ATOM 0 H ALA A 11 -1.230 3.844 1.285 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.113 1.095 0.752 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.340 1.146 2.919 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.580 1.268 3.155 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.599 2.720 3.294 1.00 0.00 H new ATOM 173 N PHE A 12 -4.465 1.938 0.348 1.00 0.00 N ATOM 174 CA PHE A 12 -5.760 2.392 -0.073 1.00 0.00 C ATOM 175 C PHE A 12 -6.743 2.036 1.022 1.00 0.00 C ATOM 176 O PHE A 12 -6.730 0.890 1.502 1.00 0.00 O ATOM 177 CB PHE A 12 -6.178 1.736 -1.396 1.00 0.00 C ATOM 178 CG PHE A 12 -5.341 2.143 -2.580 1.00 0.00 C ATOM 179 CD1 PHE A 12 -5.758 3.171 -3.406 1.00 0.00 C ATOM 180 CD2 PHE A 12 -4.144 1.508 -2.865 1.00 0.00 C ATOM 181 CE1 PHE A 12 -5.003 3.552 -4.494 1.00 0.00 C ATOM 182 CE2 PHE A 12 -3.384 1.890 -3.955 1.00 0.00 C ATOM 183 CZ PHE A 12 -3.815 2.913 -4.767 1.00 0.00 C ATOM 0 H PHE A 12 -4.362 0.923 0.323 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.739 3.468 -0.243 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.126 0.653 -1.284 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.219 1.986 -1.599 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.686 3.681 -3.196 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.800 0.706 -2.229 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.344 4.353 -5.133 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.453 1.386 -4.169 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.222 3.214 -5.618 1.00 0.00 H new ATOM 193 N PRO A 13 -7.600 2.989 1.444 1.00 0.00 N ATOM 194 CA PRO A 13 -8.551 2.803 2.569 1.00 0.00 C ATOM 195 C PRO A 13 -9.582 1.682 2.354 1.00 0.00 C ATOM 196 O PRO A 13 -10.375 1.352 3.247 1.00 0.00 O ATOM 197 CB PRO A 13 -9.236 4.161 2.704 1.00 0.00 C ATOM 198 CG PRO A 13 -9.008 4.848 1.400 1.00 0.00 C ATOM 199 CD PRO A 13 -7.701 4.346 0.877 1.00 0.00 C ATOM 0 HA PRO A 13 -8.020 2.486 3.467 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.301 4.046 2.907 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.814 4.734 3.530 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.815 4.630 0.701 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.983 5.930 1.531 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.686 4.328 -0.213 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.872 4.977 1.197 1.00 0.00 H new ATOM 207 N ASP A 14 -9.575 1.111 1.176 1.00 0.00 N ATOM 208 CA ASP A 14 -10.413 -0.022 0.866 1.00 0.00 C ATOM 209 C ASP A 14 -9.864 -1.261 1.534 1.00 0.00 C ATOM 210 O ASP A 14 -10.600 -2.190 1.844 1.00 0.00 O ATOM 211 CB ASP A 14 -10.496 -0.247 -0.643 1.00 0.00 C ATOM 212 CG ASP A 14 -11.235 0.848 -1.354 1.00 0.00 C ATOM 213 OD1 ASP A 14 -10.600 1.842 -1.761 1.00 0.00 O ATOM 214 OD2 ASP A 14 -12.466 0.738 -1.523 1.00 0.00 O ATOM 0 H ASP A 14 -8.987 1.419 0.402 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.416 0.183 1.239 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.488 -0.323 -1.050 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.991 -1.199 -0.837 1.00 0.00 H new