USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, 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+ 172:sc= -0.523 (180deg=-0.68) 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= -0.131 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.460 0.454 2.428 1.00 0.00 N ATOM 2 CA GLY A 1 -7.779 -0.266 3.457 1.00 0.00 C ATOM 3 C GLY A 1 -6.916 -1.342 2.870 1.00 0.00 C ATOM 4 O GLY A 1 -6.826 -2.441 3.405 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.152 1.101 2.857 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.166 0.419 4.042 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.505 -0.707 4.140 1.00 0.00 H new ATOM 8 N ARG A 2 -6.302 -1.040 1.750 1.00 0.00 N ATOM 9 CA ARG A 2 -5.437 -1.981 1.086 1.00 0.00 C ATOM 10 C ARG A 2 -4.037 -1.420 1.050 1.00 0.00 C ATOM 11 O ARG A 2 -3.722 -0.568 0.215 1.00 0.00 O ATOM 12 CB ARG A 2 -5.943 -2.295 -0.336 1.00 0.00 C ATOM 13 CG ARG A 2 -5.105 -3.316 -1.114 1.00 0.00 C ATOM 14 CD ARG A 2 -4.964 -4.646 -0.369 1.00 0.00 C ATOM 15 NE ARG A 2 -6.258 -5.258 -0.037 1.00 0.00 N ATOM 16 CZ ARG A 2 -6.412 -6.352 0.721 1.00 0.00 C ATOM 17 NH1 ARG A 2 -5.357 -7.012 1.181 1.00 0.00 N ATOM 18 NH2 ARG A 2 -7.625 -6.792 1.004 1.00 0.00 N ATOM 0 H ARG A 2 -6.388 -0.140 1.277 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.436 -2.920 1.640 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.966 -2.665 -0.267 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.977 -1.367 -0.906 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.565 -3.494 -2.086 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.115 -2.901 -1.302 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.387 -5.339 -0.981 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.399 -4.484 0.549 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.099 -4.818 -0.410 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.416 -6.688 0.959 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.487 -7.844 1.757 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.443 -6.299 0.646 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.744 -7.625 1.581 1.00 0.00 H new ATOM 32 N CYS A 3 -3.223 -1.857 1.959 1.00 0.00 N ATOM 33 CA CYS A 3 -1.882 -1.359 2.065 1.00 0.00 C ATOM 34 C CYS A 3 -0.911 -2.344 1.434 1.00 0.00 C ATOM 35 O CYS A 3 -0.932 -3.535 1.744 1.00 0.00 O ATOM 36 CB CYS A 3 -1.513 -1.107 3.535 1.00 0.00 C ATOM 37 SG CYS A 3 -2.627 0.040 4.474 1.00 0.00 S ATOM 0 H CYS A 3 -3.466 -2.568 2.649 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.818 -0.411 1.531 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.494 -2.066 4.053 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.500 -0.706 3.570 1.00 0.00 H new ATOM 42 N TYR A 4 -0.102 -1.863 0.528 1.00 0.00 N ATOM 43 CA TYR A 4 0.883 -2.677 -0.121 1.00 0.00 C ATOM 44 C TYR A 4 2.260 -2.352 0.437 1.00 0.00 C ATOM 45 O TYR A 4 2.582 -1.175 0.692 1.00 0.00 O ATOM 46 CB TYR A 4 0.852 -2.443 -1.633 1.00 0.00 C ATOM 47 CG TYR A 4 1.767 -3.360 -2.413 1.00 0.00 C ATOM 48 CD1 TYR A 4 2.895 -2.869 -3.039 1.00 0.00 C ATOM 49 CD2 TYR A 4 1.512 -4.722 -2.500 1.00 0.00 C ATOM 50 CE1 TYR A 4 3.744 -3.699 -3.724 1.00 0.00 C ATOM 51 CE2 TYR A 4 2.358 -5.559 -3.191 1.00 0.00 C ATOM 52 CZ TYR A 4 3.474 -5.038 -3.798 1.00 0.00 C ATOM 53 OH TYR A 4 4.331 -5.861 -4.473 1.00 0.00 O ATOM 0 H TYR A 4 -0.110 -0.891 0.220 1.00 0.00 H new ATOM 0 HA TYR A 4 0.661 -3.727 0.068 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -0.169 -2.575 -1.990 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.130 -1.409 -1.837 1.00 0.00 H new ATOM 0 HD1 TYR A 4 3.112 -1.812 -2.988 1.00 0.00 H new ATOM 0 HD2 TYR A 4 0.636 -5.131 -2.018 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.624 -3.297 -4.204 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.146 -6.616 -3.255 1.00 0.00 H new ATOM 0 HH TYR A 4 3.999 -6.782 -4.433 1.00 0.00 H new ATOM 63 N LYS A 5 3.056 -3.377 0.623 1.00 0.00 N ATOM 64 CA LYS A 5 4.393 -3.246 1.158 1.00 0.00 C ATOM 65 C LYS A 5 5.369 -2.593 0.162 1.00 0.00 C ATOM 66 O LYS A 5 5.863 -3.224 -0.793 1.00 0.00 O ATOM 67 CB LYS A 5 4.911 -4.593 1.702 1.00 0.00 C ATOM 68 CG LYS A 5 4.754 -5.784 0.757 1.00 0.00 C ATOM 69 CD LYS A 5 5.312 -7.042 1.393 1.00 0.00 C ATOM 70 CE LYS A 5 5.089 -8.274 0.532 1.00 0.00 C ATOM 71 NZ LYS A 5 5.711 -9.475 1.128 1.00 0.00 N ATOM 0 H LYS A 5 2.792 -4.338 0.405 1.00 0.00 H new ATOM 0 HA LYS A 5 4.336 -2.559 2.003 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.967 -4.484 1.950 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.387 -4.816 2.631 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.701 -5.928 0.515 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.272 -5.583 -0.181 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.380 -6.914 1.569 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.844 -7.192 2.366 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.019 -8.442 0.407 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.504 -8.104 -0.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.539 -10.296 0.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.735 -9.324 1.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.297 -9.651 2.066 1.00 0.00 H new ATOM 85 N SER A 6 5.569 -1.312 0.350 1.00 0.00 N ATOM 86 CA SER A 6 6.485 -0.502 -0.426 1.00 0.00 C ATOM 87 C SER A 6 7.019 0.607 0.480 1.00 0.00 C ATOM 88 O SER A 6 6.638 0.671 1.656 1.00 0.00 O ATOM 89 CB SER A 6 5.750 0.097 -1.629 1.00 0.00 C ATOM 90 OG SER A 6 5.189 -0.930 -2.428 1.00 0.00 O ATOM 0 H SER A 6 5.082 -0.782 1.073 1.00 0.00 H new ATOM 0 HA SER A 6 7.312 -1.106 -0.798 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.964 0.769 -1.285 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.441 0.693 -2.225 1.00 0.00 H new ATOM 0 HG SER A 6 4.721 -0.532 -3.192 1.00 0.00 H new ATOM 96 N LYS A 7 7.902 1.440 -0.022 1.00 0.00 N ATOM 97 CA LYS A 7 8.415 2.550 0.752 1.00 0.00 C ATOM 98 C LYS A 7 8.193 3.872 0.000 1.00 0.00 C ATOM 99 O LYS A 7 8.901 4.138 -0.985 1.00 0.00 O ATOM 100 CB LYS A 7 9.902 2.353 1.046 1.00 0.00 C ATOM 101 CG LYS A 7 10.489 3.403 1.968 1.00 0.00 C ATOM 102 CD LYS A 7 11.967 3.186 2.177 1.00 0.00 C ATOM 103 CE LYS A 7 12.526 4.190 3.158 1.00 0.00 C ATOM 104 NZ LYS A 7 13.976 4.025 3.349 1.00 0.00 N ATOM 0 H LYS A 7 8.282 1.370 -0.966 1.00 0.00 H new ATOM 0 HA LYS A 7 7.876 2.591 1.698 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.047 1.369 1.492 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.453 2.360 0.105 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.321 4.394 1.547 1.00 0.00 H new ATOM 0 HG3 LYS A 7 9.976 3.374 2.929 1.00 0.00 H new ATOM 0 HD2 LYS A 7 12.142 2.175 2.546 1.00 0.00 H new ATOM 0 HD3 LYS A 7 12.490 3.273 1.224 1.00 0.00 H new ATOM 0 HE2 LYS A 7 12.320 5.199 2.801 1.00 0.00 H new ATOM 0 HE3 LYS A 7 12.019 4.081 4.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 14.319 4.733 4.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 14.172 3.071 3.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 14.463 4.154 2.439 1.00 0.00 H new ATOM 118 N PRO A 8 7.214 4.707 0.389 1.00 0.00 N ATOM 119 CA PRO A 8 6.262 4.443 1.487 1.00 0.00 C ATOM 120 C PRO A 8 5.171 3.446 1.055 1.00 0.00 C ATOM 121 O PRO A 8 4.946 3.255 -0.161 1.00 0.00 O ATOM 122 CB PRO A 8 5.622 5.831 1.740 1.00 0.00 C ATOM 123 CG PRO A 8 6.429 6.792 0.944 1.00 0.00 C ATOM 124 CD PRO A 8 6.963 6.014 -0.209 1.00 0.00 C ATOM 0 HA PRO A 8 6.747 4.009 2.361 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.577 5.844 1.429 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.642 6.085 2.800 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.818 7.628 0.603 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.238 7.212 1.541 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.246 5.956 -1.028 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.873 6.458 -0.613 1.00 0.00 H new ATOM 132 N PRO A 9 4.496 2.778 2.020 1.00 0.00 N ATOM 133 CA PRO A 9 3.459 1.797 1.721 1.00 0.00 C ATOM 134 C PRO A 9 2.334 2.409 0.925 1.00 0.00 C ATOM 135 O PRO A 9 1.716 3.387 1.360 1.00 0.00 O ATOM 136 CB PRO A 9 2.942 1.363 3.097 1.00 0.00 C ATOM 137 CG PRO A 9 4.033 1.708 4.035 1.00 0.00 C ATOM 138 CD PRO A 9 4.687 2.931 3.476 1.00 0.00 C ATOM 0 HA PRO A 9 3.846 0.971 1.124 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.019 1.882 3.355 1.00 0.00 H new ATOM 0 HB3 PRO A 9 2.724 0.295 3.119 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.642 1.897 5.035 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.747 0.889 4.121 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.222 3.843 3.850 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.743 2.980 3.741 1.00 0.00 H new ATOM 146 N ILE A 10 2.098 1.866 -0.242 1.00 0.00 N ATOM 147 CA ILE A 10 1.031 2.329 -1.084 1.00 0.00 C ATOM 148 C ILE A 10 -0.243 1.767 -0.517 1.00 0.00 C ATOM 149 O ILE A 10 -0.501 0.572 -0.627 1.00 0.00 O ATOM 150 CB ILE A 10 1.202 1.840 -2.546 1.00 0.00 C ATOM 151 CG1 ILE A 10 2.572 2.264 -3.095 1.00 0.00 C ATOM 152 CG2 ILE A 10 0.077 2.394 -3.430 1.00 0.00 C ATOM 153 CD1 ILE A 10 2.875 1.732 -4.477 1.00 0.00 C ATOM 0 H ILE A 10 2.639 1.094 -0.632 1.00 0.00 H new ATOM 0 HA ILE A 10 1.025 3.419 -1.107 1.00 0.00 H new ATOM 0 HB ILE A 10 1.146 0.751 -2.556 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.621 3.353 -3.118 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.347 1.924 -2.409 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.211 2.042 -4.453 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.886 2.051 -3.051 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.105 3.484 -3.415 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.860 2.077 -4.792 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.861 0.642 -4.459 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.123 2.093 -5.179 1.00 0.00 H new ATOM 165 N CYS A 11 -0.992 2.581 0.148 1.00 0.00 N ATOM 166 CA CYS A 11 -2.183 2.103 0.750 1.00 0.00 C ATOM 167 C CYS A 11 -3.380 2.848 0.233 1.00 0.00 C ATOM 168 O CYS A 11 -3.502 4.070 0.400 1.00 0.00 O ATOM 169 CB CYS A 11 -2.096 2.137 2.277 1.00 0.00 C ATOM 170 SG CYS A 11 -3.488 1.297 3.113 1.00 0.00 S ATOM 0 H CYS A 11 -0.800 3.573 0.286 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.305 1.057 0.470 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.162 1.670 2.589 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.059 3.175 2.607 1.00 0.00 H new ATOM 175 N PHE A 12 -4.233 2.107 -0.411 1.00 0.00 N ATOM 176 CA PHE A 12 -5.443 2.604 -0.990 1.00 0.00 C ATOM 177 C PHE A 12 -6.482 2.798 0.109 1.00 0.00 C ATOM 178 O PHE A 12 -6.641 1.905 0.960 1.00 0.00 O ATOM 179 CB PHE A 12 -5.950 1.642 -2.073 1.00 0.00 C ATOM 180 CG PHE A 12 -4.970 1.427 -3.196 1.00 0.00 C ATOM 181 CD1 PHE A 12 -4.818 2.381 -4.188 1.00 0.00 C ATOM 182 CD2 PHE A 12 -4.201 0.273 -3.259 1.00 0.00 C ATOM 183 CE1 PHE A 12 -3.920 2.193 -5.222 1.00 0.00 C ATOM 184 CE2 PHE A 12 -3.301 0.080 -4.290 1.00 0.00 C ATOM 185 CZ PHE A 12 -3.159 1.041 -5.272 1.00 0.00 C ATOM 0 H PHE A 12 -4.099 1.106 -0.552 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.255 3.566 -1.467 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.180 0.681 -1.614 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.882 2.030 -2.484 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.409 3.284 -4.153 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.307 -0.482 -2.494 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.813 2.945 -5.989 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.709 -0.822 -4.328 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.455 0.892 -6.077 1.00 0.00 H new ATOM 195 N PRO A 13 -7.177 3.972 0.113 1.00 0.00 N ATOM 196 CA PRO A 13 -8.156 4.400 1.157 1.00 0.00 C ATOM 197 C PRO A 13 -9.202 3.342 1.593 1.00 0.00 C ATOM 198 O PRO A 13 -9.832 3.483 2.657 1.00 0.00 O ATOM 199 CB PRO A 13 -8.861 5.616 0.521 1.00 0.00 C ATOM 200 CG PRO A 13 -8.414 5.642 -0.900 1.00 0.00 C ATOM 201 CD PRO A 13 -7.065 5.004 -0.926 1.00 0.00 C ATOM 0 HA PRO A 13 -7.623 4.602 2.086 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.945 5.520 0.589 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.590 6.539 1.034 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.113 5.100 -1.537 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.368 6.665 -1.275 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -6.839 4.574 -1.902 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.274 5.720 -0.702 1.00 0.00 H new ATOM 209 N ASP A 14 -9.414 2.319 0.776 1.00 0.00 N ATOM 210 CA ASP A 14 -10.319 1.210 1.131 1.00 0.00 C ATOM 211 C ASP A 14 -9.758 0.441 2.324 1.00 0.00 C ATOM 212 O ASP A 14 -10.500 -0.114 3.149 1.00 0.00 O ATOM 213 CB ASP A 14 -10.476 0.247 -0.056 1.00 0.00 C ATOM 214 CG ASP A 14 -11.374 -0.942 0.243 1.00 0.00 C ATOM 215 OD1 ASP A 14 -10.867 -2.000 0.704 1.00 0.00 O ATOM 216 OD2 ASP A 14 -12.599 -0.848 -0.001 1.00 0.00 O ATOM 0 H ASP A 14 -8.976 2.225 -0.140 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.292 1.629 1.387 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.882 0.794 -0.906 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.492 -0.116 -0.352 1.00 0.00 H new TER 221 ASP A 14