USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=5 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+ 166:sc= -0.504 (180deg=-0.698) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -164:sc= -0.0583 (180deg=-0.307) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 153:sc= 1.27 (180deg=1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.302 -1.231 1.985 1.00 0.00 N ATOM 2 CA GLY A 1 -7.576 -2.349 2.529 1.00 0.00 C ATOM 3 C GLY A 1 -6.526 -2.828 1.562 1.00 0.00 C ATOM 4 O GLY A 1 -6.166 -4.009 1.542 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.161 -1.068 2.548 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.106 -2.060 3.469 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.267 -3.162 2.754 1.00 0.00 H new ATOM 8 N ARG A 2 -6.039 -1.919 0.746 1.00 0.00 N ATOM 9 CA ARG A 2 -5.061 -2.259 -0.262 1.00 0.00 C ATOM 10 C ARG A 2 -3.727 -1.654 0.111 1.00 0.00 C ATOM 11 O ARG A 2 -3.498 -0.461 -0.083 1.00 0.00 O ATOM 12 CB ARG A 2 -5.515 -1.771 -1.644 1.00 0.00 C ATOM 13 CG ARG A 2 -6.908 -2.243 -2.008 1.00 0.00 C ATOM 14 CD ARG A 2 -7.352 -1.751 -3.367 1.00 0.00 C ATOM 15 NE ARG A 2 -8.756 -2.091 -3.607 1.00 0.00 N ATOM 16 CZ ARG A 2 -9.396 -1.988 -4.771 1.00 0.00 C ATOM 17 NH1 ARG A 2 -8.752 -1.587 -5.865 1.00 0.00 N ATOM 18 NH2 ARG A 2 -10.687 -2.302 -4.841 1.00 0.00 N ATOM 0 H ARG A 2 -6.306 -0.935 0.762 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.959 -3.343 -0.312 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.489 -0.682 -1.666 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.810 -2.122 -2.397 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.934 -3.333 -1.994 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.614 -1.898 -1.252 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.218 -0.671 -3.430 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.727 -2.195 -4.142 1.00 0.00 H new ATOM 0 HE ARG A 2 -9.292 -2.438 -2.812 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.760 -1.355 -5.817 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.251 -1.511 -6.752 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -11.181 -2.619 -4.007 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -11.183 -2.225 -5.729 1.00 0.00 H new ATOM 32 N ALA A 3 -2.898 -2.459 0.713 1.00 0.00 N ATOM 33 CA ALA A 3 -1.577 -2.055 1.157 1.00 0.00 C ATOM 34 C ALA A 3 -0.480 -2.651 0.334 1.00 0.00 C ATOM 35 O ALA A 3 -0.496 -3.847 0.012 1.00 0.00 O ATOM 36 CB ALA A 3 -1.355 -2.415 2.624 1.00 0.00 C ATOM 0 H ALA A 3 -3.117 -3.434 0.917 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.540 -0.973 1.033 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.357 -2.100 2.929 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.099 -1.909 3.239 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.451 -3.493 2.753 1.00 0.00 H new ATOM 41 N TYR A 4 0.460 -1.818 -0.003 1.00 0.00 N ATOM 42 CA TYR A 4 1.657 -2.227 -0.677 1.00 0.00 C ATOM 43 C TYR A 4 2.727 -2.526 0.351 1.00 0.00 C ATOM 44 O TYR A 4 2.697 -1.983 1.467 1.00 0.00 O ATOM 45 CB TYR A 4 2.152 -1.123 -1.630 1.00 0.00 C ATOM 46 CG TYR A 4 1.356 -0.986 -2.905 1.00 0.00 C ATOM 47 CD1 TYR A 4 1.819 -1.550 -4.082 1.00 0.00 C ATOM 48 CD2 TYR A 4 0.154 -0.299 -2.938 1.00 0.00 C ATOM 49 CE1 TYR A 4 1.112 -1.436 -5.250 1.00 0.00 C ATOM 50 CE2 TYR A 4 -0.564 -0.181 -4.105 1.00 0.00 C ATOM 51 CZ TYR A 4 -0.078 -0.751 -5.256 1.00 0.00 C ATOM 52 OH TYR A 4 -0.785 -0.642 -6.418 1.00 0.00 O ATOM 0 H TYR A 4 0.415 -0.817 0.186 1.00 0.00 H new ATOM 0 HA TYR A 4 1.443 -3.119 -1.265 1.00 0.00 H new ATOM 0 HB2 TYR A 4 2.132 -0.170 -1.101 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.192 -1.323 -1.887 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.755 -2.090 -4.079 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.226 0.151 -2.033 1.00 0.00 H new ATOM 0 HE1 TYR A 4 1.488 -1.882 -6.159 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -1.502 0.355 -4.116 1.00 0.00 H new ATOM 0 HH TYR A 4 -1.604 -0.129 -6.256 1.00 0.00 H new ATOM 62 N LYS A 5 3.632 -3.407 0.011 1.00 0.00 N ATOM 63 CA LYS A 5 4.761 -3.690 0.875 1.00 0.00 C ATOM 64 C LYS A 5 6.009 -2.994 0.367 1.00 0.00 C ATOM 65 O LYS A 5 7.082 -3.071 0.963 1.00 0.00 O ATOM 66 CB LYS A 5 4.959 -5.213 1.118 1.00 0.00 C ATOM 67 CG LYS A 5 4.950 -6.131 -0.118 1.00 0.00 C ATOM 68 CD LYS A 5 6.126 -5.913 -1.058 1.00 0.00 C ATOM 69 CE LYS A 5 6.074 -6.877 -2.234 1.00 0.00 C ATOM 70 NZ LYS A 5 6.163 -8.290 -1.800 1.00 0.00 N ATOM 0 H LYS A 5 3.614 -3.943 -0.856 1.00 0.00 H new ATOM 0 HA LYS A 5 4.543 -3.277 1.860 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.909 -5.352 1.635 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.175 -5.551 1.796 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.950 -7.169 0.213 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.023 -5.972 -0.669 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.117 -4.887 -1.425 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.061 -6.049 -0.514 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.146 -6.725 -2.786 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.892 -6.656 -2.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.395 -8.890 -2.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.905 -8.385 -1.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.251 -8.588 -1.400 1.00 0.00 H new ATOM 84 N SER A 6 5.853 -2.316 -0.734 1.00 0.00 N ATOM 85 CA SER A 6 6.909 -1.557 -1.316 1.00 0.00 C ATOM 86 C SER A 6 6.879 -0.147 -0.731 1.00 0.00 C ATOM 87 O SER A 6 5.822 0.464 -0.661 1.00 0.00 O ATOM 88 CB SER A 6 6.723 -1.519 -2.831 1.00 0.00 C ATOM 89 OG SER A 6 6.640 -2.842 -3.360 1.00 0.00 O ATOM 0 H SER A 6 4.977 -2.278 -1.254 1.00 0.00 H new ATOM 0 HA SER A 6 7.875 -2.012 -1.096 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.817 -0.965 -3.078 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.556 -0.989 -3.292 1.00 0.00 H new ATOM 0 HG SER A 6 6.519 -2.799 -4.332 1.00 0.00 H new ATOM 95 N LYS A 7 8.021 0.330 -0.286 1.00 0.00 N ATOM 96 CA LYS A 7 8.148 1.660 0.287 1.00 0.00 C ATOM 97 C LYS A 7 8.542 2.651 -0.807 1.00 0.00 C ATOM 98 O LYS A 7 9.296 2.281 -1.708 1.00 0.00 O ATOM 99 CB LYS A 7 9.177 1.695 1.445 1.00 0.00 C ATOM 100 CG LYS A 7 8.699 1.105 2.793 1.00 0.00 C ATOM 101 CD LYS A 7 8.373 -0.387 2.750 1.00 0.00 C ATOM 102 CE LYS A 7 9.599 -1.230 2.449 1.00 0.00 C ATOM 103 NZ LYS A 7 9.300 -2.668 2.493 1.00 0.00 N ATOM 0 H LYS A 7 8.896 -0.194 -0.310 1.00 0.00 H new ATOM 0 HA LYS A 7 7.182 1.942 0.707 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.069 1.153 1.129 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.475 2.731 1.609 1.00 0.00 H new ATOM 0 HG2 LYS A 7 9.471 1.274 3.544 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.813 1.649 3.119 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.949 -0.693 3.706 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.612 -0.570 1.991 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.985 -0.970 1.464 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.383 -1.000 3.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.960 -3.179 1.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.403 -3.014 3.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.325 -2.830 2.169 1.00 0.00 H new ATOM 117 N PRO A 8 8.005 3.893 -0.814 1.00 0.00 N ATOM 118 CA PRO A 8 7.014 4.378 0.170 1.00 0.00 C ATOM 119 C PRO A 8 5.721 3.576 0.086 1.00 0.00 C ATOM 120 O PRO A 8 5.208 3.329 -1.015 1.00 0.00 O ATOM 121 CB PRO A 8 6.760 5.835 -0.250 1.00 0.00 C ATOM 122 CG PRO A 8 7.933 6.193 -1.088 1.00 0.00 C ATOM 123 CD PRO A 8 8.323 4.935 -1.796 1.00 0.00 C ATOM 0 HA PRO A 8 7.369 4.282 1.196 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.829 5.930 -0.809 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.678 6.489 0.618 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.681 6.980 -1.799 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.753 6.567 -0.475 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.763 4.802 -2.721 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.380 4.932 -2.060 1.00 0.00 H new ATOM 131 N PRO A 9 5.198 3.145 1.233 1.00 0.00 N ATOM 132 CA PRO A 9 4.050 2.268 1.279 1.00 0.00 C ATOM 133 C PRO A 9 2.741 2.998 1.009 1.00 0.00 C ATOM 134 O PRO A 9 2.369 3.953 1.707 1.00 0.00 O ATOM 135 CB PRO A 9 4.097 1.697 2.693 1.00 0.00 C ATOM 136 CG PRO A 9 4.770 2.746 3.514 1.00 0.00 C ATOM 137 CD PRO A 9 5.666 3.516 2.586 1.00 0.00 C ATOM 0 HA PRO A 9 4.087 1.501 0.506 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.095 1.487 3.067 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.651 0.759 2.721 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.035 3.405 3.977 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.346 2.294 4.321 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.584 4.590 2.754 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.713 3.249 2.732 1.00 0.00 H new ATOM 145 N ILE A 10 2.082 2.586 -0.029 1.00 0.00 N ATOM 146 CA ILE A 10 0.812 3.148 -0.402 1.00 0.00 C ATOM 147 C ILE A 10 -0.296 2.244 0.114 1.00 0.00 C ATOM 148 O ILE A 10 -0.307 1.038 -0.182 1.00 0.00 O ATOM 149 CB ILE A 10 0.704 3.293 -1.944 1.00 0.00 C ATOM 150 CG1 ILE A 10 1.821 4.216 -2.472 1.00 0.00 C ATOM 151 CG2 ILE A 10 -0.671 3.821 -2.345 1.00 0.00 C ATOM 152 CD1 ILE A 10 1.850 4.366 -3.981 1.00 0.00 C ATOM 0 H ILE A 10 2.409 1.845 -0.649 1.00 0.00 H new ATOM 0 HA ILE A 10 0.718 4.141 0.037 1.00 0.00 H new ATOM 0 HB ILE A 10 0.828 2.308 -2.393 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.703 5.202 -2.023 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.784 3.828 -2.139 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.723 3.914 -3.430 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.440 3.129 -2.003 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.833 4.798 -1.889 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.665 5.031 -4.265 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.002 3.389 -4.441 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.904 4.785 -4.323 1.00 0.00 H new ATOM 164 N ALA A 11 -1.180 2.789 0.928 1.00 0.00 N ATOM 165 CA ALA A 11 -2.285 2.018 1.434 1.00 0.00 C ATOM 166 C ALA A 11 -3.577 2.741 1.174 1.00 0.00 C ATOM 167 O ALA A 11 -3.779 3.875 1.631 1.00 0.00 O ATOM 168 CB ALA A 11 -2.173 1.703 2.942 1.00 0.00 C ATOM 0 H ALA A 11 -1.150 3.757 1.248 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.262 1.065 0.905 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.038 1.120 3.257 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.263 1.132 3.128 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.138 2.635 3.507 1.00 0.00 H new ATOM 173 N PHE A 12 -4.423 2.117 0.430 1.00 0.00 N ATOM 174 CA PHE A 12 -5.727 2.645 0.167 1.00 0.00 C ATOM 175 C PHE A 12 -6.659 2.139 1.243 1.00 0.00 C ATOM 176 O PHE A 12 -6.649 0.932 1.526 1.00 0.00 O ATOM 177 CB PHE A 12 -6.234 2.227 -1.220 1.00 0.00 C ATOM 178 CG PHE A 12 -5.396 2.742 -2.354 1.00 0.00 C ATOM 179 CD1 PHE A 12 -4.478 1.922 -2.994 1.00 0.00 C ATOM 180 CD2 PHE A 12 -5.523 4.055 -2.779 1.00 0.00 C ATOM 181 CE1 PHE A 12 -3.708 2.406 -4.033 1.00 0.00 C ATOM 182 CE2 PHE A 12 -4.756 4.540 -3.815 1.00 0.00 C ATOM 183 CZ PHE A 12 -3.847 3.714 -4.442 1.00 0.00 C ATOM 0 H PHE A 12 -4.234 1.221 -0.018 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.687 3.734 0.176 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.268 1.139 -1.271 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.256 2.584 -1.345 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.365 0.896 -2.677 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.233 4.707 -2.291 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.997 1.759 -4.525 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.866 5.565 -4.136 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.244 4.093 -5.254 1.00 0.00 H new ATOM 193 N PRO A 13 -7.465 3.041 1.867 1.00 0.00 N ATOM 194 CA PRO A 13 -8.430 2.713 2.975 1.00 0.00 C ATOM 195 C PRO A 13 -9.415 1.557 2.667 1.00 0.00 C ATOM 196 O PRO A 13 -10.176 1.122 3.528 1.00 0.00 O ATOM 197 CB PRO A 13 -9.196 4.016 3.147 1.00 0.00 C ATOM 198 CG PRO A 13 -8.229 5.064 2.751 1.00 0.00 C ATOM 199 CD PRO A 13 -7.474 4.497 1.586 1.00 0.00 C ATOM 0 HA PRO A 13 -7.895 2.360 3.857 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.087 4.039 2.520 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.528 4.149 4.177 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.741 5.986 2.475 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.556 5.307 3.573 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.965 4.722 0.639 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.464 4.902 1.525 1.00 0.00 H new ATOM 207 N ASP A 14 -9.410 1.100 1.435 1.00 0.00 N ATOM 208 CA ASP A 14 -10.187 -0.061 1.014 1.00 0.00 C ATOM 209 C ASP A 14 -9.559 -1.341 1.596 1.00 0.00 C ATOM 210 O ASP A 14 -10.209 -2.380 1.719 1.00 0.00 O ATOM 211 CB ASP A 14 -10.212 -0.137 -0.523 1.00 0.00 C ATOM 212 CG ASP A 14 -10.982 -1.331 -1.050 1.00 0.00 C ATOM 213 OD1 ASP A 14 -12.222 -1.269 -1.110 1.00 0.00 O ATOM 214 OD2 ASP A 14 -10.353 -2.348 -1.424 1.00 0.00 O ATOM 0 H ASP A 14 -8.864 1.523 0.684 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.209 0.033 1.381 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.656 0.777 -0.918 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.188 -0.180 -0.895 1.00 0.00 H new