USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 113 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 413 TYR OH : rot 32:sc= 0.422 USER MOD Single : A 421 CYS SG : rot 180:sc= 0.0337 USER MOD Single : A 422 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N ALA A 409 -4.895 -2.663 0.570 1.00 0.00 N ATOM 28 CA ALA A 409 -4.002 -2.061 1.624 1.00 0.00 C ATOM 29 C ALA A 409 -4.745 -1.985 2.986 1.00 0.00 C ATOM 30 O ALA A 409 -5.883 -1.531 3.036 1.00 0.00 O ATOM 31 CB ALA A 409 -3.581 -0.651 1.180 1.00 0.00 C ATOM 0 HA ALA A 409 -3.119 -2.689 1.747 1.00 0.00 H new ATOM 0 HB1 ALA A 409 -2.934 -0.209 1.938 1.00 0.00 H new ATOM 0 HB2 ALA A 409 -3.042 -0.713 0.235 1.00 0.00 H new ATOM 0 HB3 ALA A 409 -4.468 -0.030 1.052 1.00 0.00 H new ATOM 37 N PRO A 410 -4.076 -2.428 4.059 1.00 0.00 N ATOM 38 CA PRO A 410 -4.648 -2.412 5.440 1.00 0.00 C ATOM 39 C PRO A 410 -4.643 -0.988 6.061 1.00 0.00 C ATOM 40 O PRO A 410 -4.264 -0.012 5.421 1.00 0.00 O ATOM 41 CB PRO A 410 -3.721 -3.358 6.220 1.00 0.00 C ATOM 42 CG PRO A 410 -2.385 -3.404 5.445 1.00 0.00 C ATOM 43 CD PRO A 410 -2.698 -2.984 4.000 1.00 0.00 C ATOM 0 HA PRO A 410 -5.694 -2.719 5.458 1.00 0.00 H new ATOM 0 HB2 PRO A 410 -3.567 -2.998 7.237 1.00 0.00 H new ATOM 0 HB3 PRO A 410 -4.159 -4.353 6.297 1.00 0.00 H new ATOM 0 HG2 PRO A 410 -1.654 -2.731 5.894 1.00 0.00 H new ATOM 0 HG3 PRO A 410 -1.956 -4.406 5.473 1.00 0.00 H new ATOM 0 HD2 PRO A 410 -1.986 -2.241 3.641 1.00 0.00 H new ATOM 0 HD3 PRO A 410 -2.643 -3.834 3.320 1.00 0.00 H new ATOM 51 N GLU A 411 -5.073 -0.885 7.314 1.00 0.00 N ATOM 52 CA GLU A 411 -5.123 0.442 8.039 1.00 0.00 C ATOM 53 C GLU A 411 -3.706 1.040 8.159 1.00 0.00 C ATOM 54 O GLU A 411 -2.761 0.354 8.538 1.00 0.00 O ATOM 55 CB GLU A 411 -5.716 0.243 9.438 1.00 0.00 C ATOM 56 CG GLU A 411 -7.214 -0.109 9.328 1.00 0.00 C ATOM 57 CD GLU A 411 -7.431 -1.606 9.612 1.00 0.00 C ATOM 58 OE1 GLU A 411 -7.349 -2.389 8.676 1.00 0.00 O ATOM 59 OE2 GLU A 411 -7.678 -1.945 10.760 1.00 0.00 O ATOM 0 H GLU A 411 -5.395 -1.678 7.869 1.00 0.00 H new ATOM 0 HA GLU A 411 -5.750 1.130 7.471 1.00 0.00 H new ATOM 0 HB2 GLU A 411 -5.184 -0.553 9.958 1.00 0.00 H new ATOM 0 HB3 GLU A 411 -5.589 1.150 10.029 1.00 0.00 H new ATOM 0 HG2 GLU A 411 -7.788 0.490 10.035 1.00 0.00 H new ATOM 0 HG3 GLU A 411 -7.580 0.136 8.331 1.00 0.00 H new ATOM 66 N GLY A 412 -3.558 2.312 7.804 1.00 0.00 N ATOM 67 CA GLY A 412 -2.210 2.992 7.847 1.00 0.00 C ATOM 68 C GLY A 412 -1.525 2.926 6.461 1.00 0.00 C ATOM 69 O GLY A 412 -0.680 3.756 6.156 1.00 0.00 O ATOM 0 H GLY A 412 -4.322 2.908 7.485 1.00 0.00 H new ATOM 0 HA2 GLY A 412 -2.330 4.032 8.151 1.00 0.00 H new ATOM 0 HA3 GLY A 412 -1.578 2.513 8.595 1.00 0.00 H new ATOM 73 N TYR A 413 -1.890 1.950 5.627 1.00 0.00 N ATOM 74 CA TYR A 413 -1.291 1.802 4.258 1.00 0.00 C ATOM 75 C TYR A 413 -1.870 2.862 3.302 1.00 0.00 C ATOM 76 O TYR A 413 -3.069 3.131 3.311 1.00 0.00 O ATOM 77 CB TYR A 413 -1.621 0.409 3.711 1.00 0.00 C ATOM 78 CG TYR A 413 -0.366 -0.266 3.231 1.00 0.00 C ATOM 79 CD1 TYR A 413 0.426 -0.971 4.138 1.00 0.00 C ATOM 80 CD2 TYR A 413 -0.001 -0.200 1.884 1.00 0.00 C ATOM 81 CE1 TYR A 413 1.584 -1.609 3.700 1.00 0.00 C ATOM 82 CE2 TYR A 413 1.154 -0.837 1.442 1.00 0.00 C ATOM 83 CZ TYR A 413 1.952 -1.546 2.350 1.00 0.00 C ATOM 84 OH TYR A 413 3.104 -2.168 1.920 1.00 0.00 O ATOM 0 H TYR A 413 -2.591 1.245 5.854 1.00 0.00 H new ATOM 0 HA TYR A 413 -0.212 1.935 4.330 1.00 0.00 H new ATOM 0 HB2 TYR A 413 -2.093 -0.193 4.487 1.00 0.00 H new ATOM 0 HB3 TYR A 413 -2.336 0.491 2.892 1.00 0.00 H new ATOM 0 HD1 TYR A 413 0.141 -1.022 5.179 1.00 0.00 H new ATOM 0 HD2 TYR A 413 -0.617 0.346 1.185 1.00 0.00 H new ATOM 0 HE1 TYR A 413 2.199 -2.153 4.402 1.00 0.00 H new ATOM 0 HE2 TYR A 413 1.435 -0.785 0.401 1.00 0.00 H new ATOM 0 HH TYR A 413 3.265 -2.969 2.461 1.00 0.00 H new ATOM 94 N ILE A 414 -1.021 3.455 2.479 1.00 0.00 N ATOM 95 CA ILE A 414 -1.487 4.509 1.502 1.00 0.00 C ATOM 96 C ILE A 414 -0.469 4.685 0.347 1.00 0.00 C ATOM 97 O ILE A 414 0.629 5.196 0.542 1.00 0.00 O ATOM 98 CB ILE A 414 -1.743 5.862 2.250 1.00 0.00 C ATOM 99 CG1 ILE A 414 -1.867 7.048 1.262 1.00 0.00 C ATOM 100 CG2 ILE A 414 -0.599 6.170 3.232 1.00 0.00 C ATOM 101 CD1 ILE A 414 -2.997 6.808 0.251 1.00 0.00 C ATOM 0 H ILE A 414 -0.022 3.253 2.442 1.00 0.00 H new ATOM 0 HA ILE A 414 -2.427 4.182 1.058 1.00 0.00 H new ATOM 0 HB ILE A 414 -2.682 5.746 2.792 1.00 0.00 H new ATOM 0 HG12 ILE A 414 -2.059 7.968 1.815 1.00 0.00 H new ATOM 0 HG13 ILE A 414 -0.924 7.185 0.733 1.00 0.00 H new ATOM 0 HG21 ILE A 414 -0.799 7.114 3.739 1.00 0.00 H new ATOM 0 HG22 ILE A 414 -0.527 5.370 3.969 1.00 0.00 H new ATOM 0 HG23 ILE A 414 0.340 6.245 2.684 1.00 0.00 H new ATOM 0 HD11 ILE A 414 -3.062 7.656 -0.430 1.00 0.00 H new ATOM 0 HD12 ILE A 414 -2.790 5.901 -0.317 1.00 0.00 H new ATOM 0 HD13 ILE A 414 -3.942 6.696 0.782 1.00 0.00 H new ATOM 113 N LEU A 415 -0.857 4.278 -0.857 1.00 0.00 N ATOM 114 CA LEU A 415 0.033 4.438 -2.062 1.00 0.00 C ATOM 115 C LEU A 415 -0.501 5.600 -2.925 1.00 0.00 C ATOM 116 O LEU A 415 -1.624 5.558 -3.425 1.00 0.00 O ATOM 117 CB LEU A 415 0.062 3.144 -2.894 1.00 0.00 C ATOM 118 CG LEU A 415 1.275 2.270 -2.532 1.00 0.00 C ATOM 119 CD1 LEU A 415 2.581 3.031 -2.807 1.00 0.00 C ATOM 120 CD2 LEU A 415 1.207 1.858 -1.052 1.00 0.00 C ATOM 0 H LEU A 415 -1.758 3.840 -1.050 1.00 0.00 H new ATOM 0 HA LEU A 415 1.049 4.653 -1.730 1.00 0.00 H new ATOM 0 HB2 LEU A 415 -0.856 2.581 -2.726 1.00 0.00 H new ATOM 0 HB3 LEU A 415 0.095 3.393 -3.955 1.00 0.00 H new ATOM 0 HG LEU A 415 1.255 1.373 -3.150 1.00 0.00 H new ATOM 0 HD11 LEU A 415 3.431 2.401 -2.546 1.00 0.00 H new ATOM 0 HD12 LEU A 415 2.634 3.293 -3.864 1.00 0.00 H new ATOM 0 HD13 LEU A 415 2.606 3.940 -2.206 1.00 0.00 H new ATOM 0 HD21 LEU A 415 2.070 1.240 -0.806 1.00 0.00 H new ATOM 0 HD22 LEU A 415 1.210 2.750 -0.426 1.00 0.00 H new ATOM 0 HD23 LEU A 415 0.293 1.292 -0.874 1.00 0.00 H new ATOM 132 N ASP A 416 0.314 6.625 -3.095 1.00 0.00 N ATOM 133 CA ASP A 416 -0.071 7.842 -3.917 1.00 0.00 C ATOM 134 C ASP A 416 -0.321 7.479 -5.406 1.00 0.00 C ATOM 135 O ASP A 416 -1.063 8.172 -6.090 1.00 0.00 O ATOM 136 CB ASP A 416 1.051 8.902 -3.813 1.00 0.00 C ATOM 137 CG ASP A 416 2.398 8.334 -4.311 1.00 0.00 C ATOM 138 OD1 ASP A 416 3.107 7.746 -3.505 1.00 0.00 O ATOM 139 OD2 ASP A 416 2.696 8.500 -5.482 1.00 0.00 O ATOM 0 H ASP A 416 1.250 6.674 -2.692 1.00 0.00 H new ATOM 0 HA ASP A 416 -1.003 8.241 -3.518 1.00 0.00 H new ATOM 0 HB2 ASP A 416 0.783 9.779 -4.401 1.00 0.00 H new ATOM 0 HB3 ASP A 416 1.151 9.230 -2.778 1.00 0.00 H new ATOM 144 N ASP A 417 0.286 6.402 -5.895 1.00 0.00 N ATOM 145 CA ASP A 417 0.108 5.961 -7.334 1.00 0.00 C ATOM 146 C ASP A 417 -1.282 5.287 -7.571 1.00 0.00 C ATOM 147 O ASP A 417 -1.565 4.852 -8.682 1.00 0.00 O ATOM 148 CB ASP A 417 1.227 4.950 -7.698 1.00 0.00 C ATOM 149 CG ASP A 417 2.607 5.454 -7.233 1.00 0.00 C ATOM 150 OD1 ASP A 417 3.249 6.163 -7.991 1.00 0.00 O ATOM 151 OD2 ASP A 417 2.999 5.112 -6.124 1.00 0.00 O ATOM 0 H ASP A 417 0.905 5.804 -5.348 1.00 0.00 H new ATOM 0 HA ASP A 417 0.165 6.848 -7.965 1.00 0.00 H new ATOM 0 HB2 ASP A 417 1.014 3.986 -7.236 1.00 0.00 H new ATOM 0 HB3 ASP A 417 1.240 4.790 -8.776 1.00 0.00 H new ATOM 156 N GLY A 418 -2.136 5.178 -6.546 1.00 0.00 N ATOM 157 CA GLY A 418 -3.484 4.512 -6.699 1.00 0.00 C ATOM 158 C GLY A 418 -3.473 3.098 -6.061 1.00 0.00 C ATOM 159 O GLY A 418 -4.451 2.376 -6.172 1.00 0.00 O ATOM 0 H GLY A 418 -1.945 5.528 -5.607 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -4.253 5.123 -6.227 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -3.740 4.438 -7.756 1.00 0.00 H new ATOM 163 N PHE A 419 -2.376 2.715 -5.392 1.00 0.00 N ATOM 164 CA PHE A 419 -2.229 1.380 -4.717 1.00 0.00 C ATOM 165 C PHE A 419 -2.086 0.205 -5.707 1.00 0.00 C ATOM 166 O PHE A 419 -2.668 0.180 -6.782 1.00 0.00 O ATOM 167 CB PHE A 419 -3.385 1.090 -3.737 1.00 0.00 C ATOM 168 CG PHE A 419 -2.922 -0.028 -2.836 1.00 0.00 C ATOM 169 CD1 PHE A 419 -1.882 0.213 -1.943 1.00 0.00 C ATOM 170 CD2 PHE A 419 -3.468 -1.311 -2.950 1.00 0.00 C ATOM 171 CE1 PHE A 419 -1.390 -0.810 -1.155 1.00 0.00 C ATOM 172 CE2 PHE A 419 -2.967 -2.351 -2.160 1.00 0.00 C ATOM 173 CZ PHE A 419 -1.926 -2.099 -1.261 1.00 0.00 C ATOM 0 H PHE A 419 -1.554 3.310 -5.293 1.00 0.00 H new ATOM 0 HA PHE A 419 -1.298 1.456 -4.155 1.00 0.00 H new ATOM 0 HB2 PHE A 419 -3.631 1.979 -3.155 1.00 0.00 H new ATOM 0 HB3 PHE A 419 -4.287 0.803 -4.277 1.00 0.00 H new ATOM 0 HD1 PHE A 419 -1.458 1.203 -1.866 1.00 0.00 H new ATOM 0 HD2 PHE A 419 -4.273 -1.498 -3.645 1.00 0.00 H new ATOM 0 HE1 PHE A 419 -0.590 -0.615 -0.456 1.00 0.00 H new ATOM 0 HE2 PHE A 419 -3.382 -3.344 -2.244 1.00 0.00 H new ATOM 0 HZ PHE A 419 -1.536 -2.898 -0.649 1.00 0.00 H new ATOM 183 N ILE A 420 -1.304 -0.783 -5.289 1.00 0.00 N ATOM 184 CA ILE A 420 -1.059 -2.025 -6.099 1.00 0.00 C ATOM 185 C ILE A 420 -0.966 -3.222 -5.134 1.00 0.00 C ATOM 186 O ILE A 420 -1.731 -4.164 -5.245 1.00 0.00 O ATOM 187 CB ILE A 420 0.263 -1.949 -6.913 1.00 0.00 C ATOM 188 CG1 ILE A 420 0.685 -0.496 -7.212 1.00 0.00 C ATOM 189 CG2 ILE A 420 0.073 -2.700 -8.232 1.00 0.00 C ATOM 190 CD1 ILE A 420 1.536 0.030 -6.050 1.00 0.00 C ATOM 0 H ILE A 420 -0.816 -0.771 -4.394 1.00 0.00 H new ATOM 0 HA ILE A 420 -1.882 -2.133 -6.805 1.00 0.00 H new ATOM 0 HB ILE A 420 1.053 -2.402 -6.313 1.00 0.00 H new ATOM 0 HG12 ILE A 420 1.252 -0.453 -8.142 1.00 0.00 H new ATOM 0 HG13 ILE A 420 -0.196 0.131 -7.346 1.00 0.00 H new ATOM 0 HG21 ILE A 420 0.994 -2.654 -8.813 1.00 0.00 H new ATOM 0 HG22 ILE A 420 -0.174 -3.741 -8.025 1.00 0.00 H new ATOM 0 HG23 ILE A 420 -0.737 -2.241 -8.799 1.00 0.00 H new ATOM 0 HD11 ILE A 420 1.837 1.057 -6.256 1.00 0.00 H new ATOM 0 HD12 ILE A 420 0.953 0.000 -5.129 1.00 0.00 H new ATOM 0 HD13 ILE A 420 2.423 -0.593 -5.938 1.00 0.00 H new ATOM 202 N CYS A 421 -0.014 -3.177 -4.201 1.00 0.00 N ATOM 203 CA CYS A 421 0.198 -4.294 -3.205 1.00 0.00 C ATOM 204 C CYS A 421 1.167 -3.815 -2.081 1.00 0.00 C ATOM 205 O CYS A 421 0.963 -2.747 -1.522 1.00 0.00 O ATOM 206 CB CYS A 421 0.742 -5.513 -3.977 1.00 0.00 C ATOM 207 SG CYS A 421 0.406 -7.029 -3.043 1.00 0.00 S ATOM 0 H CYS A 421 0.632 -2.396 -4.093 1.00 0.00 H new ATOM 0 HA CYS A 421 -0.733 -4.579 -2.715 1.00 0.00 H new ATOM 0 HB2 CYS A 421 0.276 -5.570 -4.961 1.00 0.00 H new ATOM 0 HB3 CYS A 421 1.814 -5.404 -4.138 1.00 0.00 H new ATOM 0 HG CYS A 421 0.864 -8.053 -3.699 1.00 0.00 H new ATOM 212 N THR A 422 2.201 -4.580 -1.737 1.00 0.00 N ATOM 213 CA THR A 422 3.170 -4.149 -0.660 1.00 0.00 C ATOM 214 C THR A 422 4.102 -3.070 -1.246 1.00 0.00 C ATOM 215 O THR A 422 4.785 -3.305 -2.240 1.00 0.00 O ATOM 216 CB THR A 422 4.006 -5.343 -0.148 1.00 0.00 C ATOM 217 OG1 THR A 422 3.154 -6.449 0.141 1.00 0.00 O ATOM 218 CG2 THR A 422 4.745 -4.935 1.126 1.00 0.00 C ATOM 0 H THR A 422 2.410 -5.484 -2.160 1.00 0.00 H new ATOM 0 HA THR A 422 2.609 -3.751 0.186 1.00 0.00 H new ATOM 0 HB THR A 422 4.722 -5.631 -0.918 1.00 0.00 H new ATOM 0 HG1 THR A 422 3.693 -7.202 0.463 1.00 0.00 H new ATOM 0 HG21 THR A 422 5.336 -5.776 1.489 1.00 0.00 H new ATOM 0 HG22 THR A 422 5.405 -4.094 0.911 1.00 0.00 H new ATOM 0 HG23 THR A 422 4.022 -4.643 1.888 1.00 0.00 H new ATOM 226 N ASP A 423 4.100 -1.888 -0.648 1.00 0.00 N ATOM 227 CA ASP A 423 4.943 -0.751 -1.152 1.00 0.00 C ATOM 228 C ASP A 423 5.578 0.022 0.016 1.00 0.00 C ATOM 229 O ASP A 423 6.795 0.109 0.110 1.00 0.00 O ATOM 230 CB ASP A 423 4.056 0.201 -1.977 1.00 0.00 C ATOM 231 CG ASP A 423 3.504 -0.508 -3.226 1.00 0.00 C ATOM 232 OD1 ASP A 423 4.232 -0.616 -4.199 1.00 0.00 O ATOM 233 OD2 ASP A 423 2.355 -0.921 -3.190 1.00 0.00 O ATOM 0 H ASP A 423 3.542 -1.667 0.177 1.00 0.00 H new ATOM 0 HA ASP A 423 5.744 -1.154 -1.771 1.00 0.00 H new ATOM 0 HB2 ASP A 423 3.230 0.559 -1.362 1.00 0.00 H new ATOM 0 HB3 ASP A 423 4.634 1.076 -2.276 1.00 0.00 H new ATOM 238 N ILE A 424 4.759 0.594 0.894 1.00 0.00 N ATOM 239 CA ILE A 424 5.293 1.392 2.064 1.00 0.00 C ATOM 240 C ILE A 424 5.923 0.458 3.127 1.00 0.00 C ATOM 241 O ILE A 424 6.859 0.856 3.807 1.00 0.00 O ATOM 242 CB ILE A 424 4.178 2.280 2.672 1.00 0.00 C ATOM 243 CG1 ILE A 424 3.014 1.432 3.215 1.00 0.00 C ATOM 244 CG2 ILE A 424 3.645 3.226 1.584 1.00 0.00 C ATOM 245 CD1 ILE A 424 2.409 2.112 4.446 1.00 0.00 C ATOM 0 H ILE A 424 3.742 0.540 0.847 1.00 0.00 H new ATOM 0 HA ILE A 424 6.081 2.052 1.702 1.00 0.00 H new ATOM 0 HB ILE A 424 4.604 2.845 3.502 1.00 0.00 H new ATOM 0 HG12 ILE A 424 2.252 1.308 2.445 1.00 0.00 H new ATOM 0 HG13 ILE A 424 3.369 0.435 3.476 1.00 0.00 H new ATOM 0 HG21 ILE A 424 2.859 3.855 2.002 1.00 0.00 H new ATOM 0 HG22 ILE A 424 4.457 3.854 1.218 1.00 0.00 H new ATOM 0 HG23 ILE A 424 3.240 2.640 0.759 1.00 0.00 H new ATOM 0 HD11 ILE A 424 1.585 1.508 4.827 1.00 0.00 H new ATOM 0 HD12 ILE A 424 3.172 2.213 5.218 1.00 0.00 H new ATOM 0 HD13 ILE A 424 2.038 3.099 4.171 1.00 0.00 H new ATOM 257 N ASP A 425 5.444 -0.779 3.238 1.00 0.00 N ATOM 258 CA ASP A 425 6.023 -1.766 4.211 1.00 0.00 C ATOM 259 C ASP A 425 6.849 -2.806 3.404 1.00 0.00 C ATOM 260 O ASP A 425 6.586 -4.006 3.436 1.00 0.00 O ATOM 261 CB ASP A 425 4.872 -2.428 5.004 1.00 0.00 C ATOM 262 CG ASP A 425 4.404 -1.495 6.133 1.00 0.00 C ATOM 263 OD1 ASP A 425 3.626 -0.595 5.855 1.00 0.00 O ATOM 264 OD2 ASP A 425 4.826 -1.701 7.259 1.00 0.00 O ATOM 0 H ASP A 425 4.667 -1.140 2.684 1.00 0.00 H new ATOM 0 HA ASP A 425 6.682 -1.281 4.932 1.00 0.00 H new ATOM 0 HB2 ASP A 425 4.040 -2.649 4.336 1.00 0.00 H new ATOM 0 HB3 ASP A 425 5.207 -3.378 5.422 1.00 0.00 H new