USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 100 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 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 131 SER OG : rot 37:sc= 0.325 USER MOD Single : A 132 THR OG1 : rot -73:sc= 0.468 USER MOD Single : A 133 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 136 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 138 THR OG1 : rot 36:sc= 0.314 USER MOD Single : A 140 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 129 -6.756 2.783 2.080 1.00 0.00 N ATOM 18 CA CYS A 129 -5.291 2.835 2.316 1.00 0.00 C ATOM 19 C CYS A 129 -4.608 3.769 1.278 1.00 0.00 C ATOM 20 O CYS A 129 -4.893 3.709 0.076 1.00 0.00 O ATOM 21 CB CYS A 129 -4.733 1.401 2.247 1.00 0.00 C ATOM 22 SG CYS A 129 -3.038 1.388 2.855 1.00 0.00 S ATOM 0 HA CYS A 129 -5.082 3.248 3.303 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -5.350 0.730 2.844 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -4.766 1.035 1.221 1.00 0.00 H new ATOM 27 N LYS A 130 -3.682 4.619 1.761 1.00 0.00 N ATOM 28 CA LYS A 130 -2.983 5.629 0.918 1.00 0.00 C ATOM 29 C LYS A 130 -1.905 4.986 -0.002 1.00 0.00 C ATOM 30 O LYS A 130 -1.160 4.089 0.408 1.00 0.00 O ATOM 31 CB LYS A 130 -2.324 6.711 1.822 1.00 0.00 C ATOM 32 CG LYS A 130 -3.283 7.639 2.604 1.00 0.00 C ATOM 33 CD LYS A 130 -4.112 8.598 1.723 1.00 0.00 C ATOM 34 CE LYS A 130 -5.037 9.505 2.551 1.00 0.00 C ATOM 35 NZ LYS A 130 -5.813 10.417 1.693 1.00 0.00 N ATOM 0 H LYS A 130 -3.393 4.632 2.739 1.00 0.00 H new ATOM 0 HA LYS A 130 -3.733 6.088 0.274 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -1.677 6.207 2.540 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -1.683 7.333 1.197 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -3.966 7.023 3.190 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -2.700 8.229 3.311 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -3.438 9.216 1.130 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -4.711 8.016 1.022 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -5.718 8.890 3.139 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -4.442 10.086 3.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -6.426 11.013 2.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -5.163 11.020 1.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -6.399 9.862 1.037 1.00 0.00 H new ATOM 49 N SER A 131 -1.842 5.484 -1.250 1.00 0.00 N ATOM 50 CA SER A 131 -0.919 4.959 -2.288 1.00 0.00 C ATOM 51 C SER A 131 0.429 5.729 -2.288 1.00 0.00 C ATOM 52 O SER A 131 0.545 6.831 -2.836 1.00 0.00 O ATOM 53 CB SER A 131 -1.625 4.982 -3.667 1.00 0.00 C ATOM 54 OG SER A 131 -2.000 6.297 -4.071 1.00 0.00 O ATOM 0 H SER A 131 -2.424 6.258 -1.572 1.00 0.00 H new ATOM 0 HA SER A 131 -0.669 3.923 -2.059 1.00 0.00 H new ATOM 0 HB2 SER A 131 -0.962 4.551 -4.417 1.00 0.00 H new ATOM 0 HB3 SER A 131 -2.513 4.352 -3.626 1.00 0.00 H new ATOM 0 HG SER A 131 -1.309 6.934 -3.794 1.00 0.00 H new ATOM 60 N THR A 132 1.444 5.117 -1.654 1.00 0.00 N ATOM 61 CA THR A 132 2.830 5.653 -1.616 1.00 0.00 C ATOM 62 C THR A 132 3.762 4.408 -1.560 1.00 0.00 C ATOM 63 O THR A 132 4.068 3.893 -0.481 1.00 0.00 O ATOM 64 CB THR A 132 3.016 6.709 -0.477 1.00 0.00 C ATOM 65 OG1 THR A 132 4.349 7.204 -0.526 1.00 0.00 O ATOM 66 CG2 THR A 132 2.736 6.256 0.973 1.00 0.00 C ATOM 0 H THR A 132 1.334 4.236 -1.151 1.00 0.00 H new ATOM 0 HA THR A 132 3.087 6.235 -2.501 1.00 0.00 H new ATOM 0 HB THR A 132 2.250 7.455 -0.689 1.00 0.00 H new ATOM 0 HG1 THR A 132 4.965 6.518 -0.195 1.00 0.00 H new ATOM 0 HG21 THR A 132 2.906 7.090 1.654 1.00 0.00 H new ATOM 0 HG22 THR A 132 1.701 5.924 1.057 1.00 0.00 H new ATOM 0 HG23 THR A 132 3.403 5.434 1.233 1.00 0.00 H new ATOM 74 N GLN A 133 4.204 3.919 -2.738 1.00 0.00 N ATOM 75 CA GLN A 133 4.980 2.651 -2.843 1.00 0.00 C ATOM 76 C GLN A 133 6.491 2.919 -2.585 1.00 0.00 C ATOM 77 O GLN A 133 7.223 3.427 -3.440 1.00 0.00 O ATOM 78 CB GLN A 133 4.728 1.965 -4.214 1.00 0.00 C ATOM 79 CG GLN A 133 3.290 1.407 -4.367 1.00 0.00 C ATOM 80 CD GLN A 133 3.070 0.603 -5.657 1.00 0.00 C ATOM 81 OE1 GLN A 133 3.357 -0.592 -5.719 1.00 0.00 O ATOM 82 NE2 GLN A 133 2.550 1.229 -6.702 1.00 0.00 N ATOM 0 H GLN A 133 4.040 4.379 -3.634 1.00 0.00 H new ATOM 0 HA GLN A 133 4.637 1.959 -2.074 1.00 0.00 H new ATOM 0 HB2 GLN A 133 4.918 2.683 -5.012 1.00 0.00 H new ATOM 0 HB3 GLN A 133 5.441 1.151 -4.341 1.00 0.00 H new ATOM 0 HG2 GLN A 133 3.064 0.771 -3.511 1.00 0.00 H new ATOM 0 HG3 GLN A 133 2.584 2.237 -4.343 1.00 0.00 H new ATOM 0 HE21 GLN A 133 2.316 2.220 -6.639 1.00 0.00 H new ATOM 0 HE22 GLN A 133 2.383 0.720 -7.570 1.00 0.00 H new ATOM 91 N ASP A 134 6.905 2.577 -1.355 1.00 0.00 N ATOM 92 CA ASP A 134 8.288 2.765 -0.835 1.00 0.00 C ATOM 93 C ASP A 134 8.925 1.384 -0.425 1.00 0.00 C ATOM 94 O ASP A 134 8.191 0.394 -0.303 1.00 0.00 O ATOM 95 CB ASP A 134 8.212 3.712 0.402 1.00 0.00 C ATOM 96 CG ASP A 134 7.815 5.164 0.089 1.00 0.00 C ATOM 97 OD1 ASP A 134 8.660 5.926 -0.431 1.00 0.00 O ATOM 98 OD2 ASP A 134 6.654 5.541 0.359 1.00 0.00 O ATOM 0 H ASP A 134 6.280 2.151 -0.670 1.00 0.00 H new ATOM 0 HA ASP A 134 8.918 3.201 -1.610 1.00 0.00 H new ATOM 0 HB2 ASP A 134 7.494 3.300 1.111 1.00 0.00 H new ATOM 0 HB3 ASP A 134 9.183 3.716 0.897 1.00 0.00 H new ATOM 103 N PRO A 135 10.262 1.249 -0.151 1.00 0.00 N ATOM 104 CA PRO A 135 10.872 -0.017 0.360 1.00 0.00 C ATOM 105 C PRO A 135 10.271 -0.643 1.661 1.00 0.00 C ATOM 106 O PRO A 135 10.111 -1.866 1.716 1.00 0.00 O ATOM 107 CB PRO A 135 12.359 0.356 0.517 1.00 0.00 C ATOM 108 CG PRO A 135 12.593 1.488 -0.483 1.00 0.00 C ATOM 109 CD PRO A 135 11.280 2.271 -0.469 1.00 0.00 C ATOM 0 HA PRO A 135 10.668 -0.829 -0.338 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.580 0.677 1.535 1.00 0.00 H new ATOM 0 HB3 PRO A 135 13.004 -0.497 0.305 1.00 0.00 H new ATOM 0 HG2 PRO A 135 13.434 2.114 -0.187 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.817 1.102 -1.477 1.00 0.00 H new ATOM 0 HD2 PRO A 135 11.296 3.065 0.277 1.00 0.00 H new ATOM 0 HD3 PRO A 135 11.086 2.743 -1.432 1.00 0.00 H new ATOM 117 N MET A 136 9.909 0.179 2.668 1.00 0.00 N ATOM 118 CA MET A 136 9.179 -0.289 3.885 1.00 0.00 C ATOM 119 C MET A 136 7.639 -0.541 3.679 1.00 0.00 C ATOM 120 O MET A 136 7.045 -1.282 4.468 1.00 0.00 O ATOM 121 CB MET A 136 9.451 0.761 5.000 1.00 0.00 C ATOM 122 CG MET A 136 9.067 0.332 6.427 1.00 0.00 C ATOM 123 SD MET A 136 9.551 1.627 7.586 1.00 0.00 S ATOM 124 CE MET A 136 8.997 0.904 9.143 1.00 0.00 C ATOM 0 H MET A 136 10.108 1.179 2.670 1.00 0.00 H new ATOM 0 HA MET A 136 9.554 -1.275 4.157 1.00 0.00 H new ATOM 0 HB2 MET A 136 10.512 1.010 4.988 1.00 0.00 H new ATOM 0 HB3 MET A 136 8.907 1.673 4.755 1.00 0.00 H new ATOM 0 HG2 MET A 136 7.993 0.154 6.490 1.00 0.00 H new ATOM 0 HG3 MET A 136 9.561 -0.605 6.683 1.00 0.00 H new ATOM 0 HE1 MET A 136 9.225 1.586 9.962 1.00 0.00 H new ATOM 0 HE2 MET A 136 7.921 0.733 9.102 1.00 0.00 H new ATOM 0 HE3 MET A 136 9.510 -0.044 9.307 1.00 0.00 H new ATOM 134 N PHE A 137 7.006 0.038 2.637 1.00 0.00 N ATOM 135 CA PHE A 137 5.570 -0.170 2.307 1.00 0.00 C ATOM 136 C PHE A 137 5.347 -1.570 1.659 1.00 0.00 C ATOM 137 O PHE A 137 6.133 -2.014 0.814 1.00 0.00 O ATOM 138 CB PHE A 137 5.152 0.978 1.345 1.00 0.00 C ATOM 139 CG PHE A 137 3.672 1.057 0.925 1.00 0.00 C ATOM 140 CD1 PHE A 137 3.232 0.396 -0.229 1.00 0.00 C ATOM 141 CD2 PHE A 137 2.779 1.874 1.626 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.929 0.566 -0.685 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.478 2.052 1.162 1.00 0.00 C ATOM 144 CZ PHE A 137 1.059 1.406 0.002 1.00 0.00 C ATOM 0 H PHE A 137 7.478 0.671 1.991 1.00 0.00 H new ATOM 0 HA PHE A 137 4.957 -0.148 3.208 1.00 0.00 H new ATOM 0 HB2 PHE A 137 5.418 1.924 1.816 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.753 0.893 0.440 1.00 0.00 H new ATOM 0 HD1 PHE A 137 3.909 -0.250 -0.768 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.100 2.369 2.531 1.00 0.00 H new ATOM 0 HE1 PHE A 137 1.594 0.047 -1.571 1.00 0.00 H new ATOM 0 HE2 PHE A 137 0.795 2.691 1.702 1.00 0.00 H new ATOM 0 HZ PHE A 137 0.055 1.558 -0.366 1.00 0.00 H new ATOM 154 N THR A 138 4.241 -2.224 2.056 1.00 0.00 N ATOM 155 CA THR A 138 3.849 -3.558 1.527 1.00 0.00 C ATOM 156 C THR A 138 2.518 -3.397 0.714 1.00 0.00 C ATOM 157 O THR A 138 1.466 -3.239 1.346 1.00 0.00 O ATOM 158 CB THR A 138 3.711 -4.618 2.666 1.00 0.00 C ATOM 159 OG1 THR A 138 2.830 -4.170 3.695 1.00 0.00 O ATOM 160 CG2 THR A 138 5.052 -4.997 3.322 1.00 0.00 C ATOM 0 H THR A 138 3.592 -1.852 2.749 1.00 0.00 H new ATOM 0 HA THR A 138 4.633 -3.931 0.868 1.00 0.00 H new ATOM 0 HB THR A 138 3.307 -5.501 2.171 1.00 0.00 H new ATOM 0 HG1 THR A 138 2.102 -3.648 3.298 1.00 0.00 H new ATOM 0 HG21 THR A 138 4.879 -5.737 4.103 1.00 0.00 H new ATOM 0 HG22 THR A 138 5.720 -5.414 2.569 1.00 0.00 H new ATOM 0 HG23 THR A 138 5.507 -4.108 3.759 1.00 0.00 H new ATOM 168 N PRO A 139 2.487 -3.460 -0.654 1.00 0.00 N ATOM 169 CA PRO A 139 1.222 -3.421 -1.449 1.00 0.00 C ATOM 170 C PRO A 139 0.135 -4.515 -1.199 1.00 0.00 C ATOM 171 O PRO A 139 -1.040 -4.262 -1.475 1.00 0.00 O ATOM 172 CB PRO A 139 1.731 -3.460 -2.904 1.00 0.00 C ATOM 173 CG PRO A 139 3.139 -2.872 -2.848 1.00 0.00 C ATOM 174 CD PRO A 139 3.687 -3.367 -1.510 1.00 0.00 C ATOM 0 HA PRO A 139 0.657 -2.537 -1.153 1.00 0.00 H new ATOM 0 HB2 PRO A 139 1.744 -4.479 -3.290 1.00 0.00 H new ATOM 0 HB3 PRO A 139 1.087 -2.878 -3.563 1.00 0.00 H new ATOM 0 HG2 PRO A 139 3.750 -3.216 -3.683 1.00 0.00 H new ATOM 0 HG3 PRO A 139 3.120 -1.783 -2.895 1.00 0.00 H new ATOM 0 HD2 PRO A 139 4.182 -4.333 -1.612 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.421 -2.675 -1.097 1.00 0.00 H new ATOM 182 N LYS A 140 0.506 -5.703 -0.677 1.00 0.00 N ATOM 183 CA LYS A 140 -0.460 -6.770 -0.297 1.00 0.00 C ATOM 184 C LYS A 140 -1.228 -6.326 0.987 1.00 0.00 C ATOM 185 O LYS A 140 -0.645 -6.216 2.071 1.00 0.00 O ATOM 186 CB LYS A 140 0.312 -8.107 -0.115 1.00 0.00 C ATOM 187 CG LYS A 140 -0.543 -9.368 0.155 1.00 0.00 C ATOM 188 CD LYS A 140 -1.458 -9.795 -1.012 1.00 0.00 C ATOM 189 CE LYS A 140 -2.248 -11.079 -0.705 1.00 0.00 C ATOM 190 NZ LYS A 140 -3.118 -11.459 -1.833 1.00 0.00 N ATOM 0 H LYS A 140 1.479 -5.955 -0.505 1.00 0.00 H new ATOM 0 HA LYS A 140 -1.204 -6.931 -1.077 1.00 0.00 H new ATOM 0 HB2 LYS A 140 0.905 -8.283 -1.012 1.00 0.00 H new ATOM 0 HB3 LYS A 140 1.012 -7.987 0.712 1.00 0.00 H new ATOM 0 HG2 LYS A 140 0.123 -10.196 0.397 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -1.161 -9.189 1.035 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -2.156 -8.988 -1.236 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -0.853 -9.950 -1.905 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -1.554 -11.892 -0.489 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -2.853 -10.930 0.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -3.637 -12.328 -1.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -3.795 -10.693 -2.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -2.537 -11.624 -2.679 1.00 0.00 H new ATOM 204 N GLY A 141 -2.528 -6.040 0.812 1.00 0.00 N ATOM 205 CA GLY A 141 -3.374 -5.419 1.863 1.00 0.00 C ATOM 206 C GLY A 141 -3.601 -3.884 1.737 1.00 0.00 C ATOM 207 O GLY A 141 -4.605 -3.407 2.273 1.00 0.00 O ATOM 0 H GLY A 141 -3.028 -6.229 -0.057 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -4.346 -5.912 1.857 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -2.920 -5.621 2.833 1.00 0.00 H new ATOM 211 N CYS A 142 -2.712 -3.122 1.059 1.00 0.00 N ATOM 212 CA CYS A 142 -2.851 -1.653 0.883 1.00 0.00 C ATOM 213 C CYS A 142 -3.186 -1.324 -0.602 1.00 0.00 C ATOM 214 O CYS A 142 -4.348 -1.019 -0.887 1.00 0.00 O ATOM 215 CB CYS A 142 -1.584 -0.957 1.432 1.00 0.00 C ATOM 216 SG CYS A 142 -1.811 0.829 1.386 1.00 0.00 S ATOM 0 H CYS A 142 -1.877 -3.506 0.617 1.00 0.00 H new ATOM 0 HA CYS A 142 -3.689 -1.260 1.459 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -1.391 -1.283 2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -0.715 -1.239 0.838 1.00 0.00 H new