USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 117 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 Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 143:sc= -0.268 (180deg=-1.91) USER MOD Single : A 14 THR OG1 : rot 160:sc= -0.97 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00226 USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -2.954 -3.179 13.426 1.00 0.00 N ATOM 79 CA CYS A 7 -3.705 -1.976 13.740 1.00 0.00 C ATOM 80 C CYS A 7 -4.833 -2.352 14.704 1.00 0.00 C ATOM 81 O CYS A 7 -4.910 -3.491 15.161 1.00 0.00 O ATOM 82 CB CYS A 7 -4.237 -1.294 12.478 1.00 0.00 C ATOM 83 SG CYS A 7 -2.998 -0.314 11.555 1.00 0.00 S ATOM 0 HA CYS A 7 -3.048 -1.249 14.216 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.644 -2.057 11.814 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.063 -0.640 12.756 1.00 0.00 H new ATOM 88 N LEU A 8 -5.679 -1.371 14.986 1.00 0.00 N ATOM 89 CA LEU A 8 -6.798 -1.585 15.886 1.00 0.00 C ATOM 90 C LEU A 8 -8.054 -1.894 15.069 1.00 0.00 C ATOM 91 O LEU A 8 -8.716 -2.905 15.298 1.00 0.00 O ATOM 92 CB LEU A 8 -6.959 -0.394 16.834 1.00 0.00 C ATOM 93 CG LEU A 8 -8.221 -0.390 17.698 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.289 -1.640 18.577 1.00 0.00 C ATOM 95 CD2 LEU A 8 -8.318 0.896 18.521 1.00 0.00 C ATOM 0 H LEU A 8 -5.611 -0.427 14.607 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.612 -2.449 16.524 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.091 -0.360 17.493 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -6.945 0.521 16.242 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.087 -0.415 17.037 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.196 -1.611 19.181 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.301 -2.528 17.946 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -7.418 -1.672 19.232 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.224 0.873 19.126 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -7.448 0.977 19.173 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -8.351 1.755 17.851 1.00 0.00 H new ATOM 107 N ALA A 9 -8.345 -1.003 14.132 1.00 0.00 N ATOM 108 CA ALA A 9 -9.510 -1.168 13.279 1.00 0.00 C ATOM 109 C ALA A 9 -9.816 0.158 12.580 1.00 0.00 C ATOM 110 O ALA A 9 -10.116 1.155 13.234 1.00 0.00 O ATOM 111 CB ALA A 9 -10.688 -1.672 14.115 1.00 0.00 C ATOM 0 H ALA A 9 -7.794 -0.165 13.945 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.318 -1.912 12.506 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.562 -1.796 13.475 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.430 -2.630 14.566 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.912 -0.950 14.900 1.00 0.00 H new ATOM 117 N GLY A 10 -9.728 0.127 11.257 1.00 0.00 N ATOM 118 CA GLY A 10 -9.992 1.314 10.462 1.00 0.00 C ATOM 119 C GLY A 10 -8.707 2.107 10.218 1.00 0.00 C ATOM 120 O GLY A 10 -8.756 3.256 9.782 1.00 0.00 O ATOM 0 H GLY A 10 -9.478 -0.701 10.717 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.433 1.026 9.508 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.721 1.944 10.973 1.00 0.00 H new ATOM 124 N TYR A 11 -7.587 1.463 10.510 1.00 0.00 N ATOM 125 CA TYR A 11 -6.291 2.093 10.328 1.00 0.00 C ATOM 126 C TYR A 11 -5.382 1.235 9.445 1.00 0.00 C ATOM 127 O TYR A 11 -5.488 0.009 9.446 1.00 0.00 O ATOM 128 CB TYR A 11 -5.673 2.199 11.724 1.00 0.00 C ATOM 129 CG TYR A 11 -6.582 2.870 12.757 1.00 0.00 C ATOM 130 CD1 TYR A 11 -7.097 4.126 12.510 1.00 0.00 C ATOM 131 CD2 TYR A 11 -6.885 2.218 13.934 1.00 0.00 C ATOM 132 CE1 TYR A 11 -7.951 4.757 13.482 1.00 0.00 C ATOM 133 CE2 TYR A 11 -7.740 2.849 14.907 1.00 0.00 C ATOM 134 CZ TYR A 11 -8.231 4.088 14.633 1.00 0.00 C ATOM 135 OH TYR A 11 -9.037 4.684 15.551 1.00 0.00 O ATOM 0 H TYR A 11 -7.550 0.510 10.872 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.402 3.064 9.845 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.418 1.199 12.074 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.741 2.760 11.656 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.860 4.635 11.588 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.482 1.235 14.126 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.360 5.740 13.301 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.986 2.350 15.833 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.150 4.090 16.322 1.00 0.00 H new ATOM 145 N MET A 12 -4.510 1.913 8.714 1.00 0.00 N ATOM 146 CA MET A 12 -3.584 1.228 7.828 1.00 0.00 C ATOM 147 C MET A 12 -2.134 1.495 8.237 1.00 0.00 C ATOM 148 O MET A 12 -1.847 2.490 8.902 1.00 0.00 O ATOM 149 CB MET A 12 -3.805 1.702 6.391 1.00 0.00 C ATOM 150 CG MET A 12 -4.107 3.201 6.349 1.00 0.00 C ATOM 151 SD MET A 12 -3.661 3.870 4.755 1.00 0.00 S ATOM 152 CE MET A 12 -3.978 5.603 5.045 1.00 0.00 C ATOM 0 H MET A 12 -4.425 2.929 8.717 1.00 0.00 H new ATOM 0 HA MET A 12 -3.770 0.156 7.898 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.919 1.489 5.794 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.631 1.148 5.944 1.00 0.00 H new ATOM 0 HG2 MET A 12 -5.166 3.372 6.541 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.553 3.714 7.136 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.226 6.201 4.530 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.967 5.860 4.667 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.934 5.807 6.115 1.00 0.00 H new ATOM 162 N ARG A 13 -1.259 0.592 7.821 1.00 0.00 N ATOM 163 CA ARG A 13 0.154 0.719 8.136 1.00 0.00 C ATOM 164 C ARG A 13 0.892 1.415 6.990 1.00 0.00 C ATOM 165 O ARG A 13 1.178 0.797 5.966 1.00 0.00 O ATOM 166 CB ARG A 13 0.788 -0.651 8.384 1.00 0.00 C ATOM 167 CG ARG A 13 0.208 -1.303 9.641 1.00 0.00 C ATOM 168 CD ARG A 13 1.306 -1.586 10.669 1.00 0.00 C ATOM 169 NE ARG A 13 1.124 -2.936 11.246 1.00 0.00 N ATOM 170 CZ ARG A 13 2.017 -3.539 12.042 1.00 0.00 C ATOM 171 NH1 ARG A 13 3.160 -2.916 12.361 1.00 0.00 N ATOM 172 NH2 ARG A 13 1.767 -4.766 12.520 1.00 0.00 N ATOM 0 H ARG A 13 -1.501 -0.231 7.269 1.00 0.00 H new ATOM 0 HA ARG A 13 0.240 1.316 9.044 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.616 -1.297 7.523 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.867 -0.542 8.491 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.546 -0.649 10.079 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.294 -2.233 9.374 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.285 -1.513 10.196 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.277 -0.837 11.460 1.00 0.00 H new ATOM 0 HE ARG A 13 0.265 -3.439 11.024 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.350 -1.982 11.998 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.839 -3.376 12.967 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.897 -5.240 12.278 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.447 -5.225 13.126 1.00 0.00 H new ATOM 186 N THR A 14 1.179 2.691 7.204 1.00 0.00 N ATOM 187 CA THR A 14 1.878 3.477 6.202 1.00 0.00 C ATOM 188 C THR A 14 3.237 2.850 5.885 1.00 0.00 C ATOM 189 O THR A 14 3.418 1.643 6.034 1.00 0.00 O ATOM 190 CB THR A 14 1.978 4.915 6.715 1.00 0.00 C ATOM 191 OG1 THR A 14 2.875 4.829 7.819 1.00 0.00 O ATOM 192 CG2 THR A 14 0.669 5.407 7.336 1.00 0.00 C ATOM 0 H THR A 14 0.940 3.199 8.056 1.00 0.00 H new ATOM 0 HA THR A 14 1.333 3.490 5.258 1.00 0.00 H new ATOM 0 HB THR A 14 2.261 5.574 5.894 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.247 5.716 8.008 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.794 6.432 7.684 1.00 0.00 H new ATOM 0 HG22 THR A 14 -0.124 5.372 6.589 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.403 4.768 8.178 1.00 0.00 H new ATOM 200 N ALA A 15 4.158 3.699 5.453 1.00 0.00 N ATOM 201 CA ALA A 15 5.496 3.244 5.113 1.00 0.00 C ATOM 202 C ALA A 15 6.443 3.542 6.277 1.00 0.00 C ATOM 203 O ALA A 15 7.657 3.399 6.146 1.00 0.00 O ATOM 204 CB ALA A 15 5.946 3.907 3.810 1.00 0.00 C ATOM 0 H ALA A 15 4.004 4.700 5.331 1.00 0.00 H new ATOM 0 HA ALA A 15 5.504 2.166 4.949 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.949 3.565 3.556 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.257 3.639 3.009 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.952 4.990 3.936 1.00 0.00 H new ATOM 210 N ASP A 16 5.851 3.951 7.389 1.00 0.00 N ATOM 211 CA ASP A 16 6.626 4.270 8.576 1.00 0.00 C ATOM 212 C ASP A 16 6.293 3.268 9.683 1.00 0.00 C ATOM 213 O ASP A 16 7.041 3.135 10.650 1.00 0.00 O ATOM 214 CB ASP A 16 6.292 5.672 9.091 1.00 0.00 C ATOM 215 CG ASP A 16 7.156 6.155 10.258 1.00 0.00 C ATOM 216 OD1 ASP A 16 8.109 5.421 10.600 1.00 0.00 O ATOM 217 OD2 ASP A 16 6.845 7.246 10.781 1.00 0.00 O ATOM 0 H ASP A 16 4.843 4.069 7.493 1.00 0.00 H new ATOM 0 HA ASP A 16 7.682 4.225 8.311 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.392 6.379 8.267 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.247 5.690 9.401 1.00 0.00 H new ATOM 222 N GLY A 17 5.171 2.588 9.504 1.00 0.00 N ATOM 223 CA GLY A 17 4.731 1.600 10.474 1.00 0.00 C ATOM 224 C GLY A 17 3.680 2.188 11.417 1.00 0.00 C ATOM 225 O GLY A 17 3.233 1.521 12.348 1.00 0.00 O ATOM 0 H GLY A 17 4.553 2.702 8.701 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.316 0.735 9.955 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.585 1.246 11.051 1.00 0.00 H new ATOM 229 N ARG A 18 3.317 3.432 11.143 1.00 0.00 N ATOM 230 CA ARG A 18 2.327 4.119 11.955 1.00 0.00 C ATOM 231 C ARG A 18 0.917 3.816 11.444 1.00 0.00 C ATOM 232 O ARG A 18 0.579 4.151 10.309 1.00 0.00 O ATOM 233 CB ARG A 18 2.553 5.632 11.938 1.00 0.00 C ATOM 234 CG ARG A 18 2.111 6.238 10.604 1.00 0.00 C ATOM 235 CD ARG A 18 2.923 7.493 10.276 1.00 0.00 C ATOM 236 NE ARG A 18 2.265 8.250 9.189 1.00 0.00 N ATOM 237 CZ ARG A 18 2.902 9.107 8.378 1.00 0.00 C ATOM 238 NH1 ARG A 18 4.216 9.320 8.528 1.00 0.00 N ATOM 239 NH2 ARG A 18 2.224 9.751 7.418 1.00 0.00 N ATOM 0 H ARG A 18 3.691 3.982 10.370 1.00 0.00 H new ATOM 0 HA ARG A 18 2.432 3.759 12.978 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.998 6.095 12.754 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.608 5.848 12.108 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.233 5.503 9.808 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.051 6.487 10.647 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.014 8.119 11.163 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.934 7.215 9.977 1.00 0.00 H new ATOM 0 HE ARG A 18 1.264 8.112 9.047 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.732 8.830 9.259 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.701 9.972 7.911 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.223 9.589 7.304 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.709 10.403 6.801 1.00 0.00 H new ATOM 253 N CYS A 19 0.132 3.185 12.305 1.00 0.00 N ATOM 254 CA CYS A 19 -1.232 2.831 11.953 1.00 0.00 C ATOM 255 C CYS A 19 -2.048 4.120 11.835 1.00 0.00 C ATOM 256 O CYS A 19 -2.470 4.685 12.842 1.00 0.00 O ATOM 257 CB CYS A 19 -1.843 1.859 12.966 1.00 0.00 C ATOM 258 SG CYS A 19 -1.327 0.115 12.765 1.00 0.00 S ATOM 0 H CYS A 19 0.415 2.910 13.246 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.240 2.309 10.996 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.577 2.188 13.970 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.929 1.913 12.890 1.00 0.00 H new ATOM 263 N LYS A 20 -2.244 4.548 10.596 1.00 0.00 N ATOM 264 CA LYS A 20 -3.001 5.760 10.334 1.00 0.00 C ATOM 265 C LYS A 20 -4.401 5.387 9.844 1.00 0.00 C ATOM 266 O LYS A 20 -4.657 4.232 9.508 1.00 0.00 O ATOM 267 CB LYS A 20 -2.235 6.672 9.373 1.00 0.00 C ATOM 268 CG LYS A 20 -1.475 7.758 10.137 1.00 0.00 C ATOM 269 CD LYS A 20 -1.987 9.151 9.764 1.00 0.00 C ATOM 270 CE LYS A 20 -0.908 10.211 9.993 1.00 0.00 C ATOM 271 NZ LYS A 20 -1.438 11.562 9.700 1.00 0.00 N ATOM 0 H LYS A 20 -1.892 4.077 9.763 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.128 6.336 11.251 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.535 6.080 8.784 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.930 7.134 8.672 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.588 7.600 11.210 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.410 7.686 9.915 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.296 9.161 8.719 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.869 9.390 10.359 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.559 10.167 11.025 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.047 10.006 9.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.693 12.270 9.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.749 11.605 8.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.245 11.761 10.325 1.00 0.00 H new ATOM 285 N PRO A 21 -5.294 6.412 9.817 1.00 0.00 N ATOM 286 CA PRO A 21 -6.661 6.204 9.371 1.00 0.00 C ATOM 287 C PRO A 21 -6.727 6.061 7.850 1.00 0.00 C ATOM 288 O PRO A 21 -5.990 6.731 7.127 1.00 0.00 O ATOM 289 CB PRO A 21 -7.431 7.407 9.889 1.00 0.00 C ATOM 290 CG PRO A 21 -6.388 8.468 10.200 1.00 0.00 C ATOM 291 CD PRO A 21 -5.026 7.794 10.208 1.00 0.00 C ATOM 0 HA PRO A 21 -7.091 5.278 9.753 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.142 7.765 9.145 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -8.004 7.150 10.780 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.417 9.262 9.454 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.591 8.931 11.166 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -4.341 8.277 9.511 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -4.565 7.844 11.194 1.00 0.00 H new ATOM 299 N THR A 22 -7.615 5.183 7.408 1.00 0.00 N ATOM 300 CA THR A 22 -7.785 4.943 5.985 1.00 0.00 C ATOM 301 C THR A 22 -8.689 6.013 5.369 1.00 0.00 C ATOM 302 O THR A 22 -9.057 5.922 4.199 1.00 0.00 O ATOM 303 CB THR A 22 -8.320 3.520 5.806 1.00 0.00 C ATOM 304 OG1 THR A 22 -7.650 2.768 6.814 1.00 0.00 O ATOM 305 CG2 THR A 22 -7.858 2.882 4.495 1.00 0.00 C ATOM 0 H THR A 22 -8.224 4.629 8.010 1.00 0.00 H new ATOM 0 HA THR A 22 -6.836 5.018 5.455 1.00 0.00 H new ATOM 0 HB THR A 22 -9.409 3.535 5.838 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.939 1.833 6.771 1.00 0.00 H new ATOM 0 HG21 THR A 22 -8.265 1.874 4.418 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.210 3.481 3.655 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.769 2.836 4.477 1.00 0.00 H new