USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=3 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+ 165:sc= -0.628 (180deg=-0.892) USER MOD Single : A 4 TYR OH : rot 30:sc= -0.0249 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0193 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.386 -1.113 1.868 1.00 0.00 N ATOM 2 CA GLY A 1 -7.635 -2.110 2.577 1.00 0.00 C ATOM 3 C GLY A 1 -6.534 -2.676 1.730 1.00 0.00 C ATOM 4 O GLY A 1 -6.269 -3.876 1.755 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.277 -0.927 2.371 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.211 -1.673 3.481 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.302 -2.913 2.893 1.00 0.00 H new ATOM 8 N ARG A 2 -5.883 -1.824 0.972 1.00 0.00 N ATOM 9 CA ARG A 2 -4.818 -2.270 0.102 1.00 0.00 C ATOM 10 C ARG A 2 -3.511 -1.629 0.495 1.00 0.00 C ATOM 11 O ARG A 2 -3.274 -0.459 0.206 1.00 0.00 O ATOM 12 CB ARG A 2 -5.128 -1.980 -1.367 1.00 0.00 C ATOM 13 CG ARG A 2 -6.400 -2.632 -1.865 1.00 0.00 C ATOM 14 CD ARG A 2 -6.654 -2.317 -3.325 1.00 0.00 C ATOM 15 NE ARG A 2 -5.632 -2.886 -4.221 1.00 0.00 N ATOM 16 CZ ARG A 2 -5.649 -2.750 -5.561 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.565 -1.979 -6.146 1.00 0.00 N ATOM 18 NH2 ARG A 2 -4.749 -3.370 -6.303 1.00 0.00 N ATOM 0 H ARG A 2 -6.071 -0.822 0.940 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.733 -3.351 0.217 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.205 -0.902 -1.506 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.293 -2.321 -1.979 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.332 -3.712 -1.732 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.244 -2.289 -1.266 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.634 -2.701 -3.609 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.685 -1.236 -3.458 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.867 -3.414 -3.802 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.257 -1.489 -5.579 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.574 -1.879 -7.161 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.039 -3.954 -5.861 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.765 -3.265 -7.317 1.00 0.00 H new ATOM 32 N ALA A 3 -2.693 -2.385 1.166 1.00 0.00 N ATOM 33 CA ALA A 3 -1.391 -1.948 1.607 1.00 0.00 C ATOM 34 C ALA A 3 -0.335 -2.631 0.783 1.00 0.00 C ATOM 35 O ALA A 3 -0.400 -3.843 0.549 1.00 0.00 O ATOM 36 CB ALA A 3 -1.182 -2.290 3.093 1.00 0.00 C ATOM 0 H ALA A 3 -2.913 -3.345 1.430 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.320 -0.867 1.484 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.195 -1.953 3.409 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.944 -1.791 3.692 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.259 -3.368 3.233 1.00 0.00 H new ATOM 41 N TYR A 4 0.618 -1.870 0.348 1.00 0.00 N ATOM 42 CA TYR A 4 1.696 -2.390 -0.447 1.00 0.00 C ATOM 43 C TYR A 4 2.948 -2.528 0.371 1.00 0.00 C ATOM 44 O TYR A 4 3.116 -1.835 1.383 1.00 0.00 O ATOM 45 CB TYR A 4 1.916 -1.536 -1.699 1.00 0.00 C ATOM 46 CG TYR A 4 0.846 -1.762 -2.739 1.00 0.00 C ATOM 47 CD1 TYR A 4 1.068 -2.626 -3.798 1.00 0.00 C ATOM 48 CD2 TYR A 4 -0.394 -1.144 -2.649 1.00 0.00 C ATOM 49 CE1 TYR A 4 0.096 -2.869 -4.734 1.00 0.00 C ATOM 50 CE2 TYR A 4 -1.371 -1.382 -3.588 1.00 0.00 C ATOM 51 CZ TYR A 4 -1.120 -2.246 -4.626 1.00 0.00 C ATOM 52 OH TYR A 4 -2.088 -2.490 -5.554 1.00 0.00 O ATOM 0 H TYR A 4 0.675 -0.868 0.532 1.00 0.00 H new ATOM 0 HA TYR A 4 1.422 -3.389 -0.786 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.932 -0.482 -1.420 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.891 -1.767 -2.127 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.025 -3.118 -3.888 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.594 -0.468 -1.831 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.288 -3.548 -5.552 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -2.330 -0.892 -3.509 1.00 0.00 H new ATOM 0 HH TYR A 4 -1.983 -3.399 -5.904 1.00 0.00 H new ATOM 62 N LYS A 5 3.809 -3.429 -0.043 1.00 0.00 N ATOM 63 CA LYS A 5 5.041 -3.690 0.668 1.00 0.00 C ATOM 64 C LYS A 5 6.112 -2.744 0.147 1.00 0.00 C ATOM 65 O LYS A 5 7.064 -2.403 0.857 1.00 0.00 O ATOM 66 CB LYS A 5 5.539 -5.148 0.471 1.00 0.00 C ATOM 67 CG LYS A 5 4.577 -6.306 0.828 1.00 0.00 C ATOM 68 CD LYS A 5 3.445 -6.474 -0.189 1.00 0.00 C ATOM 69 CE LYS A 5 2.748 -7.828 -0.063 1.00 0.00 C ATOM 70 NZ LYS A 5 2.073 -8.022 1.236 1.00 0.00 N ATOM 0 H LYS A 5 3.677 -4.000 -0.878 1.00 0.00 H new ATOM 0 HA LYS A 5 4.850 -3.539 1.730 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.825 -5.263 -0.575 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.445 -5.273 1.065 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.143 -7.235 0.891 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.149 -6.125 1.814 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.714 -5.677 -0.050 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.846 -6.367 -1.197 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.015 -7.927 -0.863 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.482 -8.621 -0.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.621 -8.958 1.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.772 -7.958 2.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.350 -7.286 1.365 1.00 0.00 H new ATOM 84 N SER A 6 5.948 -2.345 -1.104 1.00 0.00 N ATOM 85 CA SER A 6 6.858 -1.461 -1.771 1.00 0.00 C ATOM 86 C SER A 6 6.902 -0.106 -1.086 1.00 0.00 C ATOM 87 O SER A 6 5.868 0.436 -0.726 1.00 0.00 O ATOM 88 CB SER A 6 6.429 -1.330 -3.225 1.00 0.00 C ATOM 89 OG SER A 6 5.024 -1.087 -3.318 1.00 0.00 O ATOM 0 H SER A 6 5.162 -2.638 -1.684 1.00 0.00 H new ATOM 0 HA SER A 6 7.867 -1.872 -1.726 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.976 -0.515 -3.699 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.682 -2.241 -3.767 1.00 0.00 H new ATOM 0 HG SER A 6 4.768 -1.004 -4.260 1.00 0.00 H new ATOM 95 N LYS A 7 8.087 0.419 -0.901 1.00 0.00 N ATOM 96 CA LYS A 7 8.262 1.687 -0.237 1.00 0.00 C ATOM 97 C LYS A 7 8.248 2.821 -1.257 1.00 0.00 C ATOM 98 O LYS A 7 8.770 2.657 -2.368 1.00 0.00 O ATOM 99 CB LYS A 7 9.570 1.704 0.553 1.00 0.00 C ATOM 100 CG LYS A 7 9.648 0.639 1.631 1.00 0.00 C ATOM 101 CD LYS A 7 10.943 0.743 2.404 1.00 0.00 C ATOM 102 CE LYS A 7 11.044 -0.337 3.460 1.00 0.00 C ATOM 103 NZ LYS A 7 12.302 -0.235 4.237 1.00 0.00 N ATOM 0 H LYS A 7 8.956 -0.019 -1.206 1.00 0.00 H new ATOM 0 HA LYS A 7 7.436 1.829 0.460 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.403 1.570 -0.138 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.693 2.684 1.014 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.804 0.744 2.313 1.00 0.00 H new ATOM 0 HG3 LYS A 7 9.570 -0.349 1.177 1.00 0.00 H new ATOM 0 HD2 LYS A 7 11.786 0.663 1.717 1.00 0.00 H new ATOM 0 HD3 LYS A 7 11.009 1.723 2.876 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.193 -0.264 4.137 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.990 -1.316 2.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 12.332 -0.992 4.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 13.115 -0.330 3.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 12.343 0.689 4.712 1.00 0.00 H new ATOM 117 N PRO A 8 7.606 3.960 -0.949 1.00 0.00 N ATOM 118 CA PRO A 8 6.853 4.162 0.300 1.00 0.00 C ATOM 119 C PRO A 8 5.532 3.375 0.279 1.00 0.00 C ATOM 120 O PRO A 8 4.811 3.389 -0.736 1.00 0.00 O ATOM 121 CB PRO A 8 6.570 5.668 0.302 1.00 0.00 C ATOM 122 CG PRO A 8 6.579 6.054 -1.127 1.00 0.00 C ATOM 123 CD PRO A 8 7.581 5.160 -1.797 1.00 0.00 C ATOM 0 HA PRO A 8 7.397 3.821 1.180 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.609 5.890 0.766 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.329 6.213 0.864 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.591 5.931 -1.570 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.853 7.102 -1.245 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.284 4.922 -2.818 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.563 5.631 -1.852 1.00 0.00 H new ATOM 131 N PRO A 9 5.212 2.648 1.361 1.00 0.00 N ATOM 132 CA PRO A 9 4.004 1.842 1.419 1.00 0.00 C ATOM 133 C PRO A 9 2.759 2.700 1.385 1.00 0.00 C ATOM 134 O PRO A 9 2.530 3.533 2.278 1.00 0.00 O ATOM 135 CB PRO A 9 4.104 1.105 2.757 1.00 0.00 C ATOM 136 CG PRO A 9 5.525 1.242 3.167 1.00 0.00 C ATOM 137 CD PRO A 9 5.985 2.544 2.603 1.00 0.00 C ATOM 0 HA PRO A 9 3.927 1.168 0.565 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.435 1.542 3.499 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.823 0.057 2.652 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.622 1.230 4.253 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.124 0.416 2.784 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.779 3.374 3.279 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.058 2.547 2.413 1.00 0.00 H new ATOM 145 N ILE A 10 2.003 2.551 0.343 1.00 0.00 N ATOM 146 CA ILE A 10 0.765 3.250 0.199 1.00 0.00 C ATOM 147 C ILE A 10 -0.352 2.311 0.627 1.00 0.00 C ATOM 148 O ILE A 10 -0.299 1.100 0.332 1.00 0.00 O ATOM 149 CB ILE A 10 0.553 3.743 -1.283 1.00 0.00 C ATOM 150 CG1 ILE A 10 -0.760 4.534 -1.449 1.00 0.00 C ATOM 151 CG2 ILE A 10 0.622 2.593 -2.287 1.00 0.00 C ATOM 152 CD1 ILE A 10 -0.821 5.820 -0.648 1.00 0.00 C ATOM 0 H ILE A 10 2.230 1.936 -0.438 1.00 0.00 H new ATOM 0 HA ILE A 10 0.768 4.142 0.826 1.00 0.00 H new ATOM 0 HB ILE A 10 1.378 4.421 -1.499 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.897 4.770 -2.504 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.594 3.897 -1.155 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.470 2.980 -3.295 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.599 2.114 -2.225 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.155 1.863 -2.058 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.777 6.313 -0.823 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.719 5.593 0.413 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.011 6.480 -0.958 1.00 0.00 H new ATOM 164 N ALA A 11 -1.293 2.815 1.386 1.00 0.00 N ATOM 165 CA ALA A 11 -2.410 2.008 1.789 1.00 0.00 C ATOM 166 C ALA A 11 -3.690 2.681 1.366 1.00 0.00 C ATOM 167 O ALA A 11 -4.036 3.761 1.860 1.00 0.00 O ATOM 168 CB ALA A 11 -2.445 1.699 3.310 1.00 0.00 C ATOM 0 H ALA A 11 -1.306 3.774 1.734 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.298 1.045 1.291 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.317 1.086 3.537 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.540 1.162 3.593 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.503 2.633 3.870 1.00 0.00 H new ATOM 173 N PHE A 12 -4.357 2.069 0.441 1.00 0.00 N ATOM 174 CA PHE A 12 -5.612 2.550 -0.061 1.00 0.00 C ATOM 175 C PHE A 12 -6.700 2.165 0.925 1.00 0.00 C ATOM 176 O PHE A 12 -6.723 1.010 1.376 1.00 0.00 O ATOM 177 CB PHE A 12 -5.913 1.965 -1.446 1.00 0.00 C ATOM 178 CG PHE A 12 -4.895 2.320 -2.498 1.00 0.00 C ATOM 179 CD1 PHE A 12 -5.017 3.491 -3.224 1.00 0.00 C ATOM 180 CD2 PHE A 12 -3.825 1.480 -2.769 1.00 0.00 C ATOM 181 CE1 PHE A 12 -4.096 3.819 -4.195 1.00 0.00 C ATOM 182 CE2 PHE A 12 -2.899 1.809 -3.741 1.00 0.00 C ATOM 183 CZ PHE A 12 -3.036 2.979 -4.453 1.00 0.00 C ATOM 0 H PHE A 12 -4.042 1.204 0.002 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.569 3.634 -0.168 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.973 0.880 -1.365 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.893 2.315 -1.771 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.844 4.157 -3.027 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.714 0.560 -2.215 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.206 4.736 -4.754 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.068 1.148 -3.942 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.313 3.238 -5.213 1.00 0.00 H new ATOM 193 N PRO A 13 -7.590 3.126 1.292 1.00 0.00 N ATOM 194 CA PRO A 13 -8.664 2.953 2.319 1.00 0.00 C ATOM 195 C PRO A 13 -9.520 1.682 2.177 1.00 0.00 C ATOM 196 O PRO A 13 -10.129 1.236 3.139 1.00 0.00 O ATOM 197 CB PRO A 13 -9.543 4.206 2.145 1.00 0.00 C ATOM 198 CG PRO A 13 -9.072 4.857 0.885 1.00 0.00 C ATOM 199 CD PRO A 13 -7.631 4.488 0.738 1.00 0.00 C ATOM 0 HA PRO A 13 -8.212 2.839 3.304 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.597 3.938 2.077 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.439 4.879 2.996 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.651 4.512 0.029 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.193 5.939 0.937 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.311 4.512 -0.304 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.980 5.169 1.287 1.00 0.00 H new ATOM 207 N ASP A 14 -9.548 1.099 0.987 1.00 0.00 N ATOM 208 CA ASP A 14 -10.296 -0.147 0.745 1.00 0.00 C ATOM 209 C ASP A 14 -9.625 -1.324 1.472 1.00 0.00 C ATOM 210 O ASP A 14 -10.227 -2.380 1.689 1.00 0.00 O ATOM 211 CB ASP A 14 -10.382 -0.429 -0.761 1.00 0.00 C ATOM 212 CG ASP A 14 -11.195 -1.664 -1.100 1.00 0.00 C ATOM 213 OD1 ASP A 14 -10.612 -2.701 -1.481 1.00 0.00 O ATOM 214 OD2 ASP A 14 -12.444 -1.619 -0.997 1.00 0.00 O ATOM 0 H ASP A 14 -9.063 1.462 0.166 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.306 -0.029 1.137 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.822 0.434 -1.260 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.374 -0.547 -1.159 1.00 0.00 H new