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 -137:sc= -3.34! (180deg=-6.28!) USER MOD Single : A 14 THR OG1 : rot -104:sc= -1.03 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 152:sc= -0.541 USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -2.773 -2.776 14.252 1.00 0.00 N ATOM 79 CA CYS A 7 -3.647 -1.614 14.259 1.00 0.00 C ATOM 80 C CYS A 7 -4.858 -1.929 15.139 1.00 0.00 C ATOM 81 O CYS A 7 -4.958 -3.021 15.695 1.00 0.00 O ATOM 82 CB CYS A 7 -4.059 -1.209 12.843 1.00 0.00 C ATOM 83 SG CYS A 7 -2.778 -0.307 11.898 1.00 0.00 S ATOM 0 HA CYS A 7 -3.114 -0.757 14.671 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.334 -2.107 12.289 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.951 -0.586 12.904 1.00 0.00 H new ATOM 88 N LEU A 8 -5.747 -0.952 15.237 1.00 0.00 N ATOM 89 CA LEU A 8 -6.947 -1.111 16.040 1.00 0.00 C ATOM 90 C LEU A 8 -8.040 -1.765 15.192 1.00 0.00 C ATOM 91 O LEU A 8 -8.584 -2.803 15.565 1.00 0.00 O ATOM 92 CB LEU A 8 -7.363 0.227 16.653 1.00 0.00 C ATOM 93 CG LEU A 8 -8.702 0.238 17.395 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.782 -0.912 18.399 1.00 0.00 C ATOM 95 CD2 LEU A 8 -8.951 1.595 18.055 1.00 0.00 C ATOM 0 H LEU A 8 -5.660 -0.047 14.774 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.756 -1.776 16.883 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.584 0.545 17.346 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.405 0.971 15.858 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.498 0.084 16.666 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.743 -0.881 18.912 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.682 -1.862 17.873 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -7.978 -0.815 19.128 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.909 1.576 18.575 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.154 1.804 18.769 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -8.968 2.373 17.292 1.00 0.00 H new ATOM 107 N ALA A 9 -8.330 -1.129 14.066 1.00 0.00 N ATOM 108 CA ALA A 9 -9.348 -1.636 13.161 1.00 0.00 C ATOM 109 C ALA A 9 -9.788 -0.516 12.217 1.00 0.00 C ATOM 110 O ALA A 9 -10.596 0.333 12.588 1.00 0.00 O ATOM 111 CB ALA A 9 -10.514 -2.206 13.972 1.00 0.00 C ATOM 0 H ALA A 9 -7.878 -0.267 13.760 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.949 -2.445 12.550 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.278 -2.586 13.293 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.155 -3.017 14.605 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.941 -1.421 14.596 1.00 0.00 H new ATOM 117 N GLY A 10 -9.236 -0.550 11.011 1.00 0.00 N ATOM 118 CA GLY A 10 -9.560 0.452 10.011 1.00 0.00 C ATOM 119 C GLY A 10 -8.313 1.228 9.586 1.00 0.00 C ATOM 120 O GLY A 10 -8.155 1.564 8.414 1.00 0.00 O ATOM 0 H GLY A 10 -8.567 -1.256 10.705 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.007 -0.029 9.141 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.303 1.142 10.410 1.00 0.00 H new ATOM 124 N TYR A 11 -7.457 1.491 10.563 1.00 0.00 N ATOM 125 CA TYR A 11 -6.228 2.221 10.306 1.00 0.00 C ATOM 126 C TYR A 11 -5.370 1.499 9.266 1.00 0.00 C ATOM 127 O TYR A 11 -5.479 0.285 9.099 1.00 0.00 O ATOM 128 CB TYR A 11 -5.472 2.258 11.636 1.00 0.00 C ATOM 129 CG TYR A 11 -6.132 3.136 12.702 1.00 0.00 C ATOM 130 CD1 TYR A 11 -6.238 4.498 12.506 1.00 0.00 C ATOM 131 CD2 TYR A 11 -6.623 2.565 13.859 1.00 0.00 C ATOM 132 CE1 TYR A 11 -6.859 5.324 13.509 1.00 0.00 C ATOM 133 CE2 TYR A 11 -7.244 3.391 14.861 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.331 4.730 14.637 1.00 0.00 C ATOM 135 OH TYR A 11 -7.918 5.509 15.584 1.00 0.00 O ATOM 0 H TYR A 11 -7.591 1.211 11.535 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.447 3.217 9.922 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.384 1.242 12.020 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.460 2.620 11.457 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.855 4.944 11.600 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.541 1.499 14.012 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.948 6.391 13.368 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.632 2.957 15.771 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.209 4.949 16.334 1.00 0.00 H new ATOM 145 N MET A 12 -4.533 2.276 8.592 1.00 0.00 N ATOM 146 CA MET A 12 -3.656 1.726 7.573 1.00 0.00 C ATOM 147 C MET A 12 -2.198 1.742 8.038 1.00 0.00 C ATOM 148 O MET A 12 -1.846 2.470 8.964 1.00 0.00 O ATOM 149 CB MET A 12 -3.792 2.543 6.287 1.00 0.00 C ATOM 150 CG MET A 12 -3.813 4.042 6.590 1.00 0.00 C ATOM 151 SD MET A 12 -3.142 4.954 5.211 1.00 0.00 S ATOM 152 CE MET A 12 -2.972 6.567 5.958 1.00 0.00 C ATOM 0 H MET A 12 -4.444 3.282 8.733 1.00 0.00 H new ATOM 0 HA MET A 12 -3.947 0.692 7.389 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.962 2.315 5.618 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.708 2.260 5.767 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.834 4.367 6.789 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.232 4.248 7.489 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.312 7.330 5.258 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.574 6.613 6.865 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.926 6.744 6.207 1.00 0.00 H new ATOM 162 N ARG A 13 -1.389 0.931 7.372 1.00 0.00 N ATOM 163 CA ARG A 13 0.023 0.843 7.706 1.00 0.00 C ATOM 164 C ARG A 13 0.843 1.748 6.785 1.00 0.00 C ATOM 165 O ARG A 13 1.040 1.433 5.613 1.00 0.00 O ATOM 166 CB ARG A 13 0.530 -0.595 7.580 1.00 0.00 C ATOM 167 CG ARG A 13 0.897 -1.169 8.950 1.00 0.00 C ATOM 168 CD ARG A 13 2.246 -1.889 8.900 1.00 0.00 C ATOM 169 NE ARG A 13 2.645 -2.311 10.261 1.00 0.00 N ATOM 170 CZ ARG A 13 3.867 -2.758 10.581 1.00 0.00 C ATOM 171 NH1 ARG A 13 4.817 -2.844 9.639 1.00 0.00 N ATOM 172 NH2 ARG A 13 4.140 -3.119 11.842 1.00 0.00 N ATOM 0 H ARG A 13 -1.684 0.329 6.603 1.00 0.00 H new ATOM 0 HA ARG A 13 0.140 1.168 8.740 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.237 -1.215 7.115 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.401 -0.621 6.925 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.937 -0.366 9.686 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.122 -1.863 9.277 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.180 -2.758 8.246 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.004 -1.229 8.478 1.00 0.00 H new ATOM 0 HE ARG A 13 1.946 -2.258 11.002 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.610 -2.569 8.679 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.747 -3.184 9.882 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.417 -3.054 12.559 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.070 -3.459 12.085 1.00 0.00 H new ATOM 186 N THR A 14 1.300 2.855 7.351 1.00 0.00 N ATOM 187 CA THR A 14 2.094 3.809 6.596 1.00 0.00 C ATOM 188 C THR A 14 3.409 3.171 6.145 1.00 0.00 C ATOM 189 O THR A 14 3.579 1.956 6.242 1.00 0.00 O ATOM 190 CB THR A 14 2.289 5.054 7.463 1.00 0.00 C ATOM 191 OG1 THR A 14 2.508 4.536 8.771 1.00 0.00 O ATOM 192 CG2 THR A 14 1.008 5.880 7.599 1.00 0.00 C ATOM 0 H THR A 14 1.135 3.113 8.324 1.00 0.00 H new ATOM 0 HA THR A 14 1.584 4.109 5.681 1.00 0.00 H new ATOM 0 HB THR A 14 3.077 5.674 7.035 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.696 4.650 9.308 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.202 6.752 8.224 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.679 6.207 6.612 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.229 5.271 8.058 1.00 0.00 H new ATOM 200 N ALA A 15 4.307 4.017 5.663 1.00 0.00 N ATOM 201 CA ALA A 15 5.602 3.550 5.198 1.00 0.00 C ATOM 202 C ALA A 15 6.525 3.338 6.400 1.00 0.00 C ATOM 203 O ALA A 15 7.674 2.929 6.240 1.00 0.00 O ATOM 204 CB ALA A 15 6.174 4.551 4.192 1.00 0.00 C ATOM 0 H ALA A 15 4.163 5.024 5.584 1.00 0.00 H new ATOM 0 HA ALA A 15 5.504 2.593 4.686 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.146 4.201 3.843 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.495 4.643 3.344 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.289 5.523 4.671 1.00 0.00 H new ATOM 210 N ASP A 16 5.987 3.627 7.576 1.00 0.00 N ATOM 211 CA ASP A 16 6.748 3.472 8.805 1.00 0.00 C ATOM 212 C ASP A 16 6.009 2.513 9.740 1.00 0.00 C ATOM 213 O ASP A 16 6.497 2.198 10.824 1.00 0.00 O ATOM 214 CB ASP A 16 6.905 4.811 9.528 1.00 0.00 C ATOM 215 CG ASP A 16 8.333 5.356 9.577 1.00 0.00 C ATOM 216 OD1 ASP A 16 9.136 4.924 8.722 1.00 0.00 O ATOM 217 OD2 ASP A 16 8.591 6.193 10.470 1.00 0.00 O ATOM 0 H ASP A 16 5.034 3.967 7.704 1.00 0.00 H new ATOM 0 HA ASP A 16 7.733 3.085 8.545 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.268 5.548 9.039 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.539 4.701 10.549 1.00 0.00 H new ATOM 222 N GLY A 17 4.843 2.077 9.286 1.00 0.00 N ATOM 223 CA GLY A 17 4.032 1.159 10.068 1.00 0.00 C ATOM 224 C GLY A 17 3.001 1.918 10.906 1.00 0.00 C ATOM 225 O GLY A 17 2.054 1.323 11.420 1.00 0.00 O ATOM 0 H GLY A 17 4.441 2.342 8.387 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.523 0.461 9.403 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.673 0.567 10.722 1.00 0.00 H new ATOM 229 N ARG A 18 3.218 3.220 11.018 1.00 0.00 N ATOM 230 CA ARG A 18 2.319 4.066 11.783 1.00 0.00 C ATOM 231 C ARG A 18 0.870 3.826 11.355 1.00 0.00 C ATOM 232 O ARG A 18 0.484 4.169 10.238 1.00 0.00 O ATOM 233 CB ARG A 18 2.661 5.545 11.595 1.00 0.00 C ATOM 234 CG ARG A 18 4.114 5.826 11.982 1.00 0.00 C ATOM 235 CD ARG A 18 4.393 7.330 12.012 1.00 0.00 C ATOM 236 NE ARG A 18 5.522 7.618 12.925 1.00 0.00 N ATOM 237 CZ ARG A 18 6.298 8.707 12.839 1.00 0.00 C ATOM 238 NH1 ARG A 18 6.073 9.617 11.882 1.00 0.00 N ATOM 239 NH2 ARG A 18 7.300 8.885 13.711 1.00 0.00 N ATOM 0 H ARG A 18 4.004 3.710 10.591 1.00 0.00 H new ATOM 0 HA ARG A 18 2.437 3.808 12.835 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.496 5.831 10.556 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.994 6.156 12.203 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.323 5.394 12.961 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.783 5.343 11.271 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.627 7.685 11.008 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.503 7.867 12.341 1.00 0.00 H new ATOM 0 HE ARG A 18 5.722 6.946 13.666 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.311 9.481 11.218 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.664 10.446 11.817 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.471 8.192 14.439 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.891 9.714 13.646 1.00 0.00 H new ATOM 253 N CYS A 19 0.107 3.237 12.265 1.00 0.00 N ATOM 254 CA CYS A 19 -1.290 2.947 11.994 1.00 0.00 C ATOM 255 C CYS A 19 -2.030 4.273 11.809 1.00 0.00 C ATOM 256 O CYS A 19 -2.462 4.888 12.783 1.00 0.00 O ATOM 257 CB CYS A 19 -1.915 2.095 13.101 1.00 0.00 C ATOM 258 SG CYS A 19 -1.284 0.380 13.198 1.00 0.00 S ATOM 0 H CYS A 19 0.430 2.953 13.190 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.371 2.357 11.081 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.742 2.585 14.059 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.994 2.062 12.950 1.00 0.00 H new ATOM 263 N LYS A 20 -2.153 4.676 10.552 1.00 0.00 N ATOM 264 CA LYS A 20 -2.833 5.918 10.228 1.00 0.00 C ATOM 265 C LYS A 20 -4.296 5.620 9.892 1.00 0.00 C ATOM 266 O LYS A 20 -4.686 4.460 9.776 1.00 0.00 O ATOM 267 CB LYS A 20 -2.087 6.663 9.119 1.00 0.00 C ATOM 268 CG LYS A 20 -1.375 7.899 9.672 1.00 0.00 C ATOM 269 CD LYS A 20 -1.133 8.932 8.570 1.00 0.00 C ATOM 270 CE LYS A 20 -0.481 10.195 9.136 1.00 0.00 C ATOM 271 NZ LYS A 20 0.220 10.941 8.066 1.00 0.00 N ATOM 0 H LYS A 20 -1.793 4.164 9.747 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.833 6.589 11.087 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.360 5.997 8.654 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.789 6.961 8.340 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.975 8.343 10.466 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.424 7.607 10.116 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.494 8.503 7.798 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.079 9.189 8.093 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.240 10.830 9.593 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.225 9.926 9.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.657 11.795 8.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.958 10.338 7.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.462 11.214 7.329 1.00 0.00 H new ATOM 285 N PRO A 21 -5.086 6.717 9.742 1.00 0.00 N ATOM 286 CA PRO A 21 -6.497 6.585 9.422 1.00 0.00 C ATOM 287 C PRO A 21 -6.693 6.199 7.954 1.00 0.00 C ATOM 288 O PRO A 21 -5.953 6.658 7.085 1.00 0.00 O ATOM 289 CB PRO A 21 -7.108 7.933 9.769 1.00 0.00 C ATOM 290 CG PRO A 21 -5.947 8.912 9.830 1.00 0.00 C ATOM 291 CD PRO A 21 -4.659 8.107 9.872 1.00 0.00 C ATOM 0 HA PRO A 21 -6.982 5.787 9.984 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.836 8.237 9.017 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.633 7.890 10.723 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.957 9.571 8.961 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.029 9.547 10.712 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.987 8.392 9.062 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -4.120 8.270 10.805 1.00 0.00 H new ATOM 299 N THR A 22 -7.694 5.363 7.723 1.00 0.00 N ATOM 300 CA THR A 22 -7.996 4.911 6.376 1.00 0.00 C ATOM 301 C THR A 22 -9.342 5.472 5.915 1.00 0.00 C ATOM 302 O THR A 22 -9.847 5.096 4.857 1.00 0.00 O ATOM 303 CB THR A 22 -7.940 3.382 6.365 1.00 0.00 C ATOM 304 OG1 THR A 22 -6.732 3.075 7.057 1.00 0.00 O ATOM 305 CG2 THR A 22 -7.721 2.814 4.962 1.00 0.00 C ATOM 0 H THR A 22 -8.307 4.987 8.446 1.00 0.00 H new ATOM 0 HA THR A 22 -7.262 5.282 5.661 1.00 0.00 H new ATOM 0 HB THR A 22 -8.866 2.981 6.777 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.816 2.200 7.490 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.689 1.726 5.011 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.539 3.124 4.312 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.778 3.187 4.562 1.00 0.00 H new