USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.437 -1.596 1.564 1.00 0.00 N ATOM 2 CA GLY A 1 -7.719 -2.782 1.919 1.00 0.00 C ATOM 3 C GLY A 1 -6.640 -3.038 0.920 1.00 0.00 C ATOM 4 O GLY A 1 -6.539 -4.137 0.358 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.187 -1.422 2.263 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.288 -2.673 2.914 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.400 -3.632 1.958 1.00 0.00 H new ATOM 8 N ARG A 2 -5.865 -2.021 0.641 1.00 0.00 N ATOM 9 CA ARG A 2 -4.828 -2.136 -0.339 1.00 0.00 C ATOM 10 C ARG A 2 -3.562 -1.494 0.185 1.00 0.00 C ATOM 11 O ARG A 2 -3.409 -0.277 0.150 1.00 0.00 O ATOM 12 CB ARG A 2 -5.278 -1.463 -1.623 1.00 0.00 C ATOM 13 CG ARG A 2 -4.476 -1.818 -2.865 1.00 0.00 C ATOM 14 CD ARG A 2 -5.052 -1.122 -4.097 1.00 0.00 C ATOM 15 NE ARG A 2 -6.515 -1.296 -4.188 1.00 0.00 N ATOM 16 CZ ARG A 2 -7.233 -1.515 -5.291 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.660 -1.699 -6.473 1.00 0.00 N ATOM 18 NH2 ARG A 2 -8.541 -1.564 -5.185 1.00 0.00 N ATOM 0 H ARG A 2 -5.937 -1.104 1.082 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.624 -3.187 -0.544 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.322 -1.720 -1.801 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.235 -0.383 -1.481 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.435 -1.524 -2.728 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.485 -2.898 -3.014 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.814 -0.059 -4.059 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.581 -1.523 -4.995 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.034 -1.243 -3.311 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.644 -1.675 -6.556 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.236 -1.864 -7.299 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.984 -1.436 -4.275 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.114 -1.730 -6.012 1.00 0.00 H new ATOM 32 N ALA A 3 -2.693 -2.298 0.694 1.00 0.00 N ATOM 33 CA ALA A 3 -1.441 -1.843 1.230 1.00 0.00 C ATOM 34 C ALA A 3 -0.295 -2.203 0.352 1.00 0.00 C ATOM 35 O ALA A 3 -0.204 -3.321 -0.171 1.00 0.00 O ATOM 36 CB ALA A 3 -1.202 -2.406 2.639 1.00 0.00 C ATOM 0 H ALA A 3 -2.827 -3.307 0.754 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.504 -0.756 1.284 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.246 -2.044 3.018 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.003 -2.079 3.302 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.187 -3.495 2.598 1.00 0.00 H new ATOM 41 N TYR A 4 0.553 -1.254 0.159 1.00 0.00 N ATOM 42 CA TYR A 4 1.783 -1.463 -0.512 1.00 0.00 C ATOM 43 C TYR A 4 2.842 -1.562 0.531 1.00 0.00 C ATOM 44 O TYR A 4 3.182 -0.571 1.180 1.00 0.00 O ATOM 45 CB TYR A 4 2.084 -0.346 -1.516 1.00 0.00 C ATOM 46 CG TYR A 4 1.217 -0.403 -2.751 1.00 0.00 C ATOM 47 CD1 TYR A 4 -0.072 0.110 -2.757 1.00 0.00 C ATOM 48 CD2 TYR A 4 1.691 -0.989 -3.910 1.00 0.00 C ATOM 49 CE1 TYR A 4 -0.858 0.034 -3.889 1.00 0.00 C ATOM 50 CE2 TYR A 4 0.914 -1.061 -5.039 1.00 0.00 C ATOM 51 CZ TYR A 4 -0.356 -0.549 -5.024 1.00 0.00 C ATOM 52 OH TYR A 4 -1.136 -0.641 -6.146 1.00 0.00 O ATOM 0 H TYR A 4 0.406 -0.294 0.470 1.00 0.00 H new ATOM 0 HA TYR A 4 1.739 -2.380 -1.099 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.946 0.619 -1.028 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.131 -0.406 -1.813 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.465 0.575 -1.865 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.691 -1.397 -3.927 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.862 0.431 -3.881 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.303 -1.520 -5.936 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.630 -1.079 -6.861 1.00 0.00 H new ATOM 62 N LYS A 5 3.298 -2.770 0.755 1.00 0.00 N ATOM 63 CA LYS A 5 4.301 -3.029 1.752 1.00 0.00 C ATOM 64 C LYS A 5 5.679 -2.824 1.163 1.00 0.00 C ATOM 65 O LYS A 5 6.691 -2.867 1.867 1.00 0.00 O ATOM 66 CB LYS A 5 4.122 -4.422 2.356 1.00 0.00 C ATOM 67 CG LYS A 5 2.792 -4.574 3.100 1.00 0.00 C ATOM 68 CD LYS A 5 2.615 -5.953 3.722 1.00 0.00 C ATOM 69 CE LYS A 5 2.528 -7.042 2.670 1.00 0.00 C ATOM 70 NZ LYS A 5 2.316 -8.372 3.263 1.00 0.00 N ATOM 0 H LYS A 5 2.983 -3.599 0.251 1.00 0.00 H new ATOM 0 HA LYS A 5 4.186 -2.319 2.571 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.178 -5.168 1.563 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.944 -4.625 3.043 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.731 -3.818 3.882 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.971 -4.385 2.408 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.451 -6.160 4.390 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.711 -5.963 4.331 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.711 -6.818 1.984 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.445 -7.050 2.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.263 -9.085 2.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.108 -8.599 3.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.427 -8.374 3.803 1.00 0.00 H new ATOM 84 N SER A 6 5.699 -2.611 -0.126 1.00 0.00 N ATOM 85 CA SER A 6 6.877 -2.230 -0.845 1.00 0.00 C ATOM 86 C SER A 6 6.963 -0.706 -0.739 1.00 0.00 C ATOM 87 O SER A 6 6.004 -0.071 -0.283 1.00 0.00 O ATOM 88 CB SER A 6 6.709 -2.656 -2.300 1.00 0.00 C ATOM 89 OG SER A 6 6.326 -4.031 -2.374 1.00 0.00 O ATOM 0 H SER A 6 4.872 -2.701 -0.717 1.00 0.00 H new ATOM 0 HA SER A 6 7.781 -2.695 -0.451 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.955 -2.035 -2.783 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.643 -2.502 -2.841 1.00 0.00 H new ATOM 0 HG SER A 6 6.220 -4.291 -3.313 1.00 0.00 H new ATOM 95 N LYS A 7 8.060 -0.110 -1.104 1.00 0.00 N ATOM 96 CA LYS A 7 8.145 1.328 -0.996 1.00 0.00 C ATOM 97 C LYS A 7 7.796 2.003 -2.317 1.00 0.00 C ATOM 98 O LYS A 7 8.059 1.446 -3.387 1.00 0.00 O ATOM 99 CB LYS A 7 9.498 1.796 -0.433 1.00 0.00 C ATOM 100 CG LYS A 7 10.726 1.314 -1.182 1.00 0.00 C ATOM 101 CD LYS A 7 12.014 1.875 -0.578 1.00 0.00 C ATOM 102 CE LYS A 7 12.185 1.464 0.882 1.00 0.00 C ATOM 103 NZ LYS A 7 13.416 2.008 1.467 1.00 0.00 N ATOM 0 H LYS A 7 8.890 -0.576 -1.470 1.00 0.00 H new ATOM 0 HA LYS A 7 7.397 1.642 -0.268 1.00 0.00 H new ATOM 0 HB2 LYS A 7 9.508 2.886 -0.420 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.574 1.465 0.603 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.760 0.225 -1.163 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.655 1.612 -2.228 1.00 0.00 H new ATOM 0 HD2 LYS A 7 12.869 1.524 -1.156 1.00 0.00 H new ATOM 0 HD3 LYS A 7 12.005 2.963 -0.650 1.00 0.00 H new ATOM 0 HE2 LYS A 7 11.327 1.809 1.458 1.00 0.00 H new ATOM 0 HE3 LYS A 7 12.200 0.376 0.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 13.493 1.705 2.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 14.238 1.659 0.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 13.391 3.047 1.424 1.00 0.00 H new ATOM 117 N PRO A 8 7.167 3.196 -2.275 1.00 0.00 N ATOM 118 CA PRO A 8 6.805 3.895 -1.028 1.00 0.00 C ATOM 119 C PRO A 8 5.572 3.280 -0.355 1.00 0.00 C ATOM 120 O PRO A 8 4.606 2.912 -1.035 1.00 0.00 O ATOM 121 CB PRO A 8 6.486 5.330 -1.494 1.00 0.00 C ATOM 122 CG PRO A 8 6.873 5.370 -2.935 1.00 0.00 C ATOM 123 CD PRO A 8 6.747 3.966 -3.435 1.00 0.00 C ATOM 0 HA PRO A 8 7.604 3.837 -0.288 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.429 5.560 -1.364 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.046 6.065 -0.916 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.224 6.043 -3.495 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.892 5.737 -3.055 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.726 3.729 -3.735 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.384 3.782 -4.300 1.00 0.00 H new ATOM 131 N PRO A 9 5.599 3.156 0.984 1.00 0.00 N ATOM 132 CA PRO A 9 4.488 2.584 1.742 1.00 0.00 C ATOM 133 C PRO A 9 3.244 3.461 1.655 1.00 0.00 C ATOM 134 O PRO A 9 3.242 4.618 2.098 1.00 0.00 O ATOM 135 CB PRO A 9 5.006 2.534 3.187 1.00 0.00 C ATOM 136 CG PRO A 9 6.104 3.541 3.236 1.00 0.00 C ATOM 137 CD PRO A 9 6.712 3.565 1.866 1.00 0.00 C ATOM 0 HA PRO A 9 4.193 1.607 1.360 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.216 2.776 3.898 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.371 1.539 3.442 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.719 4.524 3.508 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.847 3.271 3.987 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.083 4.557 1.609 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.556 2.880 1.790 1.00 0.00 H new ATOM 145 N ILE A 10 2.227 2.940 1.050 1.00 0.00 N ATOM 146 CA ILE A 10 0.981 3.640 0.905 1.00 0.00 C ATOM 147 C ILE A 10 -0.156 2.641 1.062 1.00 0.00 C ATOM 148 O ILE A 10 -0.100 1.523 0.512 1.00 0.00 O ATOM 149 CB ILE A 10 0.894 4.405 -0.469 1.00 0.00 C ATOM 150 CG1 ILE A 10 -0.435 5.162 -0.624 1.00 0.00 C ATOM 151 CG2 ILE A 10 1.141 3.489 -1.663 1.00 0.00 C ATOM 152 CD1 ILE A 10 -0.623 6.290 0.368 1.00 0.00 C ATOM 0 H ILE A 10 2.232 2.008 0.636 1.00 0.00 H new ATOM 0 HA ILE A 10 0.906 4.403 1.680 1.00 0.00 H new ATOM 0 HB ILE A 10 1.697 5.142 -0.455 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.494 5.567 -1.634 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.258 4.456 -0.515 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.070 4.066 -2.585 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.136 3.050 -1.585 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.394 2.695 -1.673 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.584 6.773 0.192 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.598 5.891 1.382 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.178 7.020 0.245 1.00 0.00 H new ATOM 164 N ALA A 11 -1.136 2.985 1.859 1.00 0.00 N ATOM 165 CA ALA A 11 -2.240 2.100 2.090 1.00 0.00 C ATOM 166 C ALA A 11 -3.529 2.790 1.757 1.00 0.00 C ATOM 167 O ALA A 11 -3.831 3.862 2.273 1.00 0.00 O ATOM 168 CB ALA A 11 -2.274 1.555 3.535 1.00 0.00 C ATOM 0 H ALA A 11 -1.188 3.873 2.357 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.108 1.239 1.434 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.130 0.891 3.653 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.356 1.003 3.738 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.360 2.386 4.235 1.00 0.00 H new ATOM 173 N PHE A 12 -4.256 2.199 0.882 1.00 0.00 N ATOM 174 CA PHE A 12 -5.511 2.715 0.445 1.00 0.00 C ATOM 175 C PHE A 12 -6.615 2.043 1.259 1.00 0.00 C ATOM 176 O PHE A 12 -6.597 0.811 1.416 1.00 0.00 O ATOM 177 CB PHE A 12 -5.695 2.475 -1.056 1.00 0.00 C ATOM 178 CG PHE A 12 -4.612 3.089 -1.916 1.00 0.00 C ATOM 179 CD1 PHE A 12 -3.466 2.377 -2.236 1.00 0.00 C ATOM 180 CD2 PHE A 12 -4.744 4.376 -2.400 1.00 0.00 C ATOM 181 CE1 PHE A 12 -2.479 2.942 -3.021 1.00 0.00 C ATOM 182 CE2 PHE A 12 -3.756 4.944 -3.185 1.00 0.00 C ATOM 183 CZ PHE A 12 -2.626 4.227 -3.493 1.00 0.00 C ATOM 0 H PHE A 12 -3.993 1.321 0.435 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.553 3.793 0.603 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.726 1.401 -1.240 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.660 2.879 -1.362 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.343 1.369 -1.867 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.630 4.946 -2.163 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.592 2.376 -3.264 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.874 5.952 -3.556 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.854 4.670 -4.104 1.00 0.00 H new ATOM 193 N PRO A 13 -7.580 2.835 1.804 1.00 0.00 N ATOM 194 CA PRO A 13 -8.648 2.352 2.725 1.00 0.00 C ATOM 195 C PRO A 13 -9.606 1.284 2.154 1.00 0.00 C ATOM 196 O PRO A 13 -10.615 0.955 2.778 1.00 0.00 O ATOM 197 CB PRO A 13 -9.446 3.612 3.058 1.00 0.00 C ATOM 198 CG PRO A 13 -8.567 4.751 2.694 1.00 0.00 C ATOM 199 CD PRO A 13 -7.709 4.283 1.567 1.00 0.00 C ATOM 0 HA PRO A 13 -8.179 1.850 3.571 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.380 3.643 2.497 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.708 3.642 4.116 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.158 5.617 2.397 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.957 5.057 3.544 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.169 4.491 0.601 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.738 4.778 1.571 1.00 0.00 H new ATOM 207 N ASP A 14 -9.314 0.751 1.005 1.00 0.00 N ATOM 208 CA ASP A 14 -10.126 -0.312 0.442 1.00 0.00 C ATOM 209 C ASP A 14 -9.463 -1.644 0.739 1.00 0.00 C ATOM 210 O ASP A 14 -9.871 -2.688 0.247 1.00 0.00 O ATOM 211 CB ASP A 14 -10.317 -0.140 -1.074 1.00 0.00 C ATOM 212 CG ASP A 14 -9.056 -0.353 -1.872 1.00 0.00 C ATOM 213 OD1 ASP A 14 -8.915 -1.418 -2.514 1.00 0.00 O ATOM 214 OD2 ASP A 14 -8.189 0.537 -1.880 1.00 0.00 O ATOM 0 H ASP A 14 -8.519 1.029 0.430 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.115 -0.274 0.898 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.077 -0.842 -1.417 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.697 0.862 -1.272 1.00 0.00 H new