USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 106 hydrogens (9 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 H2 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 11 2AGH1AA : A 11 2AG C1A : A 3 RVJ NE :(H bumps) USER MOD NoAdj-H: A 11 2AG H2 : A 11 2AG N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 2AG H1E : A 11 2AG C1E : A 3 RVJ NG :(H bumps) USER MOD NoAdj-H: A 11 2AG H : A 11 2AG N : A 10 ILE C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 82:sc= 0.828 USER MOD Single : A 5 LYS NZ :NH3+ -166:sc= -0.0225 (180deg=-0.195) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.415 -1.649 0.008 1.00 0.00 N ATOM 2 CA GLY A 1 -7.695 -2.625 -0.752 1.00 0.00 C ATOM 3 C GLY A 1 -6.437 -3.055 -0.058 1.00 0.00 C ATOM 4 O GLY A 1 -6.408 -3.165 1.173 1.00 0.00 O ATOM 0 H3 GLY A 1 -9.278 -1.377 -0.505 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.331 -3.494 -0.923 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.448 -2.213 -1.731 1.00 0.00 H new ATOM 8 N ARG A 2 -5.395 -3.254 -0.823 1.00 0.00 N ATOM 9 CA ARG A 2 -4.135 -3.741 -0.295 1.00 0.00 C ATOM 10 C ARG A 2 -3.208 -2.567 0.002 1.00 0.00 C ATOM 11 O ARG A 2 -3.480 -1.426 -0.393 1.00 0.00 O ATOM 12 CB ARG A 2 -3.437 -4.634 -1.347 1.00 0.00 C ATOM 13 CG ARG A 2 -2.788 -3.833 -2.486 1.00 0.00 C ATOM 14 CD ARG A 2 -2.108 -4.705 -3.515 1.00 0.00 C ATOM 15 NE ARG A 2 -1.265 -3.897 -4.409 1.00 0.00 N ATOM 16 CZ ARG A 2 -0.923 -4.204 -5.668 1.00 0.00 C ATOM 17 NH1 ARG A 2 -1.407 -5.294 -6.266 1.00 0.00 N ATOM 18 NH2 ARG A 2 -0.101 -3.401 -6.330 1.00 0.00 N ATOM 0 H ARG A 2 -5.390 -3.085 -1.829 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.339 -4.306 0.614 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.674 -5.236 -0.854 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.166 -5.326 -1.768 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.551 -3.230 -2.978 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.058 -3.142 -2.065 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.498 -5.458 -3.015 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.858 -5.239 -4.099 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.906 -3.019 -4.035 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.048 -5.909 -5.764 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.136 -5.512 -7.225 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.263 -2.561 -5.880 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.167 -3.623 -7.289 1.00 0.00 H new HETATM 32 N RVJ A 3 -2.133 -2.837 0.676 1.00 0.00 N HETATM 33 CA RVJ A 3 -1.094 -1.870 0.810 1.00 0.00 C HETATM 34 CB RVJ A 3 -0.752 -1.525 2.258 1.00 0.00 C HETATM 35 NG RVJ A 3 0.100 -0.369 2.318 1.00 0.00 N HETATM 36 ND RVJ A 3 1.478 -0.333 2.536 1.00 0.00 N HETATM 37 NE RVJ A 3 1.889 0.879 2.417 1.00 0.00 N HETATM 38 C RVJ A 3 0.117 -2.327 0.060 1.00 0.00 C HETATM 39 O RVJ A 3 0.729 -3.332 0.415 1.00 0.00 O ATOM 44 N THR A 4 0.455 -1.614 -0.976 1.00 0.00 N ATOM 45 CA THR A 4 1.606 -1.929 -1.756 1.00 0.00 C ATOM 46 C THR A 4 2.766 -1.318 -1.006 1.00 0.00 C ATOM 47 O THR A 4 2.900 -0.104 -0.936 1.00 0.00 O ATOM 48 CB THR A 4 1.492 -1.288 -3.134 1.00 0.00 C ATOM 49 OG1 THR A 4 0.146 -1.491 -3.654 1.00 0.00 O ATOM 50 CG2 THR A 4 2.499 -1.877 -4.108 1.00 0.00 C ATOM 0 H THR A 4 -0.064 -0.798 -1.300 1.00 0.00 H new ATOM 0 HA THR A 4 1.723 -3.003 -1.899 1.00 0.00 H new ATOM 0 HB THR A 4 1.701 -0.223 -3.029 1.00 0.00 H new ATOM 0 HG1 THR A 4 -0.455 -0.813 -3.280 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.389 -1.396 -5.080 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.509 -1.710 -3.733 1.00 0.00 H new ATOM 0 HG23 THR A 4 2.323 -2.948 -4.211 1.00 0.00 H new ATOM 58 N LYS A 5 3.544 -2.171 -0.423 1.00 0.00 N ATOM 59 CA LYS A 5 4.575 -1.814 0.539 1.00 0.00 C ATOM 60 C LYS A 5 5.872 -1.406 -0.103 1.00 0.00 C ATOM 61 O LYS A 5 6.807 -0.952 0.579 1.00 0.00 O ATOM 62 CB LYS A 5 4.791 -2.992 1.460 1.00 0.00 C ATOM 63 CG LYS A 5 3.555 -3.374 2.246 1.00 0.00 C ATOM 64 CD LYS A 5 3.707 -4.749 2.834 1.00 0.00 C ATOM 65 CE LYS A 5 2.545 -5.110 3.738 1.00 0.00 C ATOM 66 NZ LYS A 5 2.496 -4.262 4.953 1.00 0.00 N ATOM 0 H LYS A 5 3.490 -3.174 -0.599 1.00 0.00 H new ATOM 0 HA LYS A 5 4.231 -0.941 1.094 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.118 -3.849 0.871 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.597 -2.757 2.155 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.385 -2.649 3.042 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.680 -3.345 1.596 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.782 -5.481 2.030 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.637 -4.801 3.400 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.611 -5.005 3.186 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.626 -6.157 4.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.847 -4.686 5.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.448 -4.193 5.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.159 -3.311 4.700 1.00 0.00 H new ATOM 80 N SER A 6 5.937 -1.562 -1.379 1.00 0.00 N ATOM 81 CA SER A 6 7.115 -1.210 -2.100 1.00 0.00 C ATOM 82 C SER A 6 7.176 0.297 -2.189 1.00 0.00 C ATOM 83 O SER A 6 6.201 0.940 -2.576 1.00 0.00 O ATOM 84 CB SER A 6 7.124 -1.836 -3.486 1.00 0.00 C ATOM 85 OG SER A 6 8.425 -1.774 -4.079 1.00 0.00 O ATOM 0 H SER A 6 5.180 -1.935 -1.952 1.00 0.00 H new ATOM 0 HA SER A 6 7.993 -1.591 -1.578 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.802 -2.875 -3.419 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.407 -1.320 -4.124 1.00 0.00 H new ATOM 0 HG SER A 6 8.399 -2.186 -4.968 1.00 0.00 H new ATOM 91 N ILE A 7 8.307 0.835 -1.861 1.00 0.00 N ATOM 92 CA ILE A 7 8.487 2.270 -1.751 1.00 0.00 C ATOM 93 C ILE A 7 8.647 2.937 -3.124 1.00 0.00 C ATOM 94 O ILE A 7 9.286 2.364 -4.032 1.00 0.00 O ATOM 95 CB ILE A 7 9.686 2.636 -0.830 1.00 0.00 C ATOM 96 CG1 ILE A 7 11.008 2.069 -1.387 1.00 0.00 C ATOM 97 CG2 ILE A 7 9.433 2.126 0.588 1.00 0.00 C ATOM 98 CD1 ILE A 7 12.238 2.476 -0.605 1.00 0.00 C ATOM 0 H ILE A 7 9.148 0.295 -1.657 1.00 0.00 H new ATOM 0 HA ILE A 7 7.577 2.657 -1.293 1.00 0.00 H new ATOM 0 HB ILE A 7 9.778 3.722 -0.801 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.945 0.981 -1.403 1.00 0.00 H new ATOM 0 HG13 ILE A 7 11.124 2.397 -2.420 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.278 2.387 1.225 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.526 2.584 0.983 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.314 1.043 0.569 1.00 0.00 H new ATOM 0 HD11 ILE A 7 13.123 2.035 -1.063 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.330 3.562 -0.610 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.148 2.125 0.423 1.00 0.00 H new ATOM 110 N PRO A 8 8.018 4.114 -3.342 1.00 0.00 N ATOM 111 CA PRO A 8 7.098 4.750 -2.365 1.00 0.00 C ATOM 112 C PRO A 8 5.782 3.964 -2.273 1.00 0.00 C ATOM 113 O PRO A 8 5.151 3.676 -3.300 1.00 0.00 O ATOM 114 CB PRO A 8 6.854 6.146 -2.955 1.00 0.00 C ATOM 115 CG PRO A 8 7.132 6.001 -4.410 1.00 0.00 C ATOM 116 CD PRO A 8 8.192 4.945 -4.542 1.00 0.00 C ATOM 0 HA PRO A 8 7.506 4.782 -1.355 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.830 6.476 -2.779 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.510 6.888 -2.499 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.230 5.714 -4.950 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.471 6.945 -4.836 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.063 4.362 -5.454 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.189 5.383 -4.583 1.00 0.00 H new ATOM 124 N PRO A 9 5.345 3.605 -1.060 1.00 0.00 N ATOM 125 CA PRO A 9 4.216 2.714 -0.885 1.00 0.00 C ATOM 126 C PRO A 9 2.885 3.377 -1.194 1.00 0.00 C ATOM 127 O PRO A 9 2.711 4.589 -1.017 1.00 0.00 O ATOM 128 CB PRO A 9 4.309 2.310 0.584 1.00 0.00 C ATOM 129 CG PRO A 9 4.920 3.476 1.248 1.00 0.00 C ATOM 130 CD PRO A 9 5.873 4.077 0.240 1.00 0.00 C ATOM 0 HA PRO A 9 4.255 1.868 -1.571 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.325 2.088 0.998 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.918 1.415 0.712 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.160 4.198 1.545 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.447 3.177 2.154 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.884 5.165 0.297 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.896 3.739 0.404 1.00 0.00 H new ATOM 138 N ILE A 10 1.969 2.596 -1.668 1.00 0.00 N ATOM 139 CA ILE A 10 0.648 3.058 -1.991 1.00 0.00 C ATOM 140 C ILE A 10 -0.358 2.079 -1.413 1.00 0.00 C ATOM 141 O ILE A 10 -0.467 0.917 -1.856 1.00 0.00 O ATOM 142 CB ILE A 10 0.444 3.280 -3.541 1.00 0.00 C ATOM 143 CG1 ILE A 10 -1.004 3.687 -3.883 1.00 0.00 C ATOM 144 CG2 ILE A 10 0.889 2.081 -4.372 1.00 0.00 C ATOM 145 CD1 ILE A 10 -1.443 5.009 -3.285 1.00 0.00 C ATOM 0 H ILE A 10 2.115 1.602 -1.846 1.00 0.00 H new ATOM 0 HA ILE A 10 0.496 4.040 -1.544 1.00 0.00 H new ATOM 0 HB ILE A 10 1.094 4.112 -3.811 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.107 3.741 -4.967 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.679 2.904 -3.538 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.726 2.290 -5.429 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.948 1.892 -4.199 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.311 1.203 -4.082 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.473 5.216 -3.576 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.377 4.957 -2.198 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.795 5.806 -3.650 1.00 0.00 H new HETATM 157 C1A 2AG A 11 0.879 1.676 2.135 1.00 0.00 C HETATM 158 C1E 2AG A 11 -0.253 0.923 2.078 1.00 0.00 C HETATM 159 CB 2AG A 11 -1.656 1.437 1.766 1.00 0.00 C HETATM 160 CA 2AG A 11 -1.969 1.649 0.271 1.00 0.00 C HETATM 161 C 2AG A 11 -3.365 2.156 0.092 1.00 0.00 C HETATM 162 O 2AG A 11 -3.611 3.365 0.081 1.00 0.00 O HETATM 163 N 2AG A 11 -1.033 2.502 -0.384 1.00 0.00 N HETATM 0 HB3 2AG A 11 -2.381 0.733 2.175 1.00 0.00 H new HETATM 0 HB2 2AG A 11 -1.802 2.383 2.287 1.00 0.00 H new HETATM 0 HA 2AG A 11 -1.879 0.673 -0.206 1.00 0.00 H new HETATM 0 H1A 2AG A 11 0.830 2.749 1.948 1.00 0.00 H new ATOM 169 N PHE A 12 -4.258 1.239 -0.069 1.00 0.00 N ATOM 170 CA PHE A 12 -5.638 1.523 -0.247 1.00 0.00 C ATOM 171 C PHE A 12 -6.371 1.062 0.997 1.00 0.00 C ATOM 172 O PHE A 12 -6.209 -0.092 1.407 1.00 0.00 O ATOM 173 CB PHE A 12 -6.172 0.754 -1.463 1.00 0.00 C ATOM 174 CG PHE A 12 -5.414 1.013 -2.737 1.00 0.00 C ATOM 175 CD1 PHE A 12 -4.349 0.202 -3.105 1.00 0.00 C ATOM 176 CD2 PHE A 12 -5.762 2.061 -3.557 1.00 0.00 C ATOM 177 CE1 PHE A 12 -3.650 0.437 -4.269 1.00 0.00 C ATOM 178 CE2 PHE A 12 -5.070 2.301 -4.720 1.00 0.00 C ATOM 179 CZ PHE A 12 -4.010 1.489 -5.079 1.00 0.00 C ATOM 0 H PHE A 12 -4.040 0.243 -0.080 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.787 2.590 -0.410 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.142 -0.314 -1.246 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.218 1.019 -1.616 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.065 -0.624 -2.470 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.587 2.702 -3.284 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.824 -0.202 -4.544 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.355 3.126 -5.355 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.466 1.680 -5.992 1.00 0.00 H new ATOM 189 N PRO A 13 -7.179 1.925 1.626 1.00 0.00 N ATOM 190 CA PRO A 13 -7.948 1.560 2.829 1.00 0.00 C ATOM 191 C PRO A 13 -9.059 0.567 2.499 1.00 0.00 C ATOM 192 O PRO A 13 -9.647 -0.056 3.376 1.00 0.00 O ATOM 193 CB PRO A 13 -8.555 2.891 3.301 1.00 0.00 C ATOM 194 CG PRO A 13 -7.815 3.950 2.558 1.00 0.00 C ATOM 195 CD PRO A 13 -7.393 3.333 1.262 1.00 0.00 C ATOM 0 HA PRO A 13 -7.324 1.079 3.582 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.623 2.934 3.086 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.441 3.014 4.378 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.448 4.820 2.387 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.950 4.292 3.126 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.159 3.440 0.494 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.485 3.793 0.872 1.00 0.00 H new ATOM 203 N ASP A 14 -9.335 0.430 1.222 1.00 0.00 N ATOM 204 CA ASP A 14 -10.370 -0.477 0.749 1.00 0.00 C ATOM 205 C ASP A 14 -9.725 -1.595 -0.042 1.00 0.00 C ATOM 206 O ASP A 14 -10.408 -2.414 -0.673 1.00 0.00 O ATOM 207 CB ASP A 14 -11.375 0.253 -0.156 1.00 0.00 C ATOM 208 CG ASP A 14 -11.929 1.514 0.451 1.00 0.00 C ATOM 209 OD1 ASP A 14 -11.534 2.618 0.002 1.00 0.00 O ATOM 210 OD2 ASP A 14 -12.740 1.444 1.391 1.00 0.00 O ATOM 0 H ASP A 14 -8.854 0.939 0.481 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.902 -0.873 1.614 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.889 0.498 -1.101 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -12.199 -0.422 -0.387 1.00 0.00 H new TER 215 ASP A 14