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 Set 1.1: A 421 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 422 THR OG1 : rot 180:sc= 0 USER MOD Single : A 413 TYR OH : rot 30:sc= 0.699 USER MOD ----------------------------------------------------------------- ATOM 27 N ALA A 409 -4.686 -2.417 0.657 1.00 0.00 N ATOM 28 CA ALA A 409 -3.866 -1.646 1.652 1.00 0.00 C ATOM 29 C ALA A 409 -4.664 -1.497 2.981 1.00 0.00 C ATOM 30 O ALA A 409 -5.708 -0.857 2.996 1.00 0.00 O ATOM 31 CB ALA A 409 -3.531 -0.267 1.062 1.00 0.00 C ATOM 0 HA ALA A 409 -2.938 -2.176 1.865 1.00 0.00 H new ATOM 0 HB1 ALA A 409 -2.936 0.300 1.778 1.00 0.00 H new ATOM 0 HB2 ALA A 409 -2.965 -0.394 0.139 1.00 0.00 H new ATOM 0 HB3 ALA A 409 -4.454 0.272 0.850 1.00 0.00 H new ATOM 37 N PRO A 410 -4.152 -2.107 4.062 1.00 0.00 N ATOM 38 CA PRO A 410 -4.803 -2.067 5.413 1.00 0.00 C ATOM 39 C PRO A 410 -4.631 -0.696 6.124 1.00 0.00 C ATOM 40 O PRO A 410 -4.166 0.274 5.538 1.00 0.00 O ATOM 41 CB PRO A 410 -4.085 -3.193 6.180 1.00 0.00 C ATOM 42 CG PRO A 410 -2.732 -3.420 5.473 1.00 0.00 C ATOM 43 CD PRO A 410 -2.889 -2.890 4.040 1.00 0.00 C ATOM 0 HA PRO A 410 -5.883 -2.200 5.354 1.00 0.00 H new ATOM 0 HB2 PRO A 410 -3.934 -2.915 7.223 1.00 0.00 H new ATOM 0 HB3 PRO A 410 -4.682 -4.105 6.176 1.00 0.00 H new ATOM 0 HG2 PRO A 410 -1.930 -2.896 5.994 1.00 0.00 H new ATOM 0 HG3 PRO A 410 -2.471 -4.478 5.468 1.00 0.00 H new ATOM 0 HD2 PRO A 410 -2.042 -2.267 3.754 1.00 0.00 H new ATOM 0 HD3 PRO A 410 -2.942 -3.706 3.320 1.00 0.00 H new ATOM 51 N GLU A 411 -5.031 -0.630 7.392 1.00 0.00 N ATOM 52 CA GLU A 411 -4.935 0.642 8.210 1.00 0.00 C ATOM 53 C GLU A 411 -3.472 1.124 8.282 1.00 0.00 C ATOM 54 O GLU A 411 -2.569 0.354 8.599 1.00 0.00 O ATOM 55 CB GLU A 411 -5.462 0.374 9.623 1.00 0.00 C ATOM 56 CG GLU A 411 -6.989 0.164 9.579 1.00 0.00 C ATOM 57 CD GLU A 411 -7.325 -1.322 9.795 1.00 0.00 C ATOM 58 OE1 GLU A 411 -7.336 -2.058 8.818 1.00 0.00 O ATOM 59 OE2 GLU A 411 -7.566 -1.697 10.931 1.00 0.00 O ATOM 0 H GLU A 411 -5.427 -1.421 7.900 1.00 0.00 H new ATOM 0 HA GLU A 411 -5.534 1.419 7.735 1.00 0.00 H new ATOM 0 HB2 GLU A 411 -4.976 -0.508 10.041 1.00 0.00 H new ATOM 0 HB3 GLU A 411 -5.219 1.212 10.277 1.00 0.00 H new ATOM 0 HG2 GLU A 411 -7.469 0.769 10.348 1.00 0.00 H new ATOM 0 HG3 GLU A 411 -7.382 0.498 8.619 1.00 0.00 H new ATOM 66 N GLY A 412 -3.236 2.386 7.937 1.00 0.00 N ATOM 67 CA GLY A 412 -1.835 2.950 7.916 1.00 0.00 C ATOM 68 C GLY A 412 -1.274 2.870 6.478 1.00 0.00 C ATOM 69 O GLY A 412 -0.518 3.732 6.058 1.00 0.00 O ATOM 0 H GLY A 412 -3.963 3.049 7.668 1.00 0.00 H new ATOM 0 HA2 GLY A 412 -1.842 3.985 8.259 1.00 0.00 H new ATOM 0 HA3 GLY A 412 -1.196 2.392 8.600 1.00 0.00 H new ATOM 73 N TYR A 413 -1.664 1.838 5.733 1.00 0.00 N ATOM 74 CA TYR A 413 -1.215 1.642 4.317 1.00 0.00 C ATOM 75 C TYR A 413 -1.962 2.619 3.386 1.00 0.00 C ATOM 76 O TYR A 413 -3.179 2.757 3.471 1.00 0.00 O ATOM 77 CB TYR A 413 -1.557 0.215 3.888 1.00 0.00 C ATOM 78 CG TYR A 413 -0.323 -0.501 3.435 1.00 0.00 C ATOM 79 CD1 TYR A 413 0.472 -1.157 4.365 1.00 0.00 C ATOM 80 CD2 TYR A 413 0.006 -0.529 2.084 1.00 0.00 C ATOM 81 CE1 TYR A 413 1.605 -1.848 3.946 1.00 0.00 C ATOM 82 CE2 TYR A 413 1.138 -1.213 1.658 1.00 0.00 C ATOM 83 CZ TYR A 413 1.943 -1.879 2.588 1.00 0.00 C ATOM 84 OH TYR A 413 3.073 -2.552 2.167 1.00 0.00 O ATOM 0 H TYR A 413 -2.293 1.110 6.070 1.00 0.00 H new ATOM 0 HA TYR A 413 -0.142 1.822 4.252 1.00 0.00 H new ATOM 0 HB2 TYR A 413 -2.013 -0.323 4.719 1.00 0.00 H new ATOM 0 HB3 TYR A 413 -2.290 0.236 3.082 1.00 0.00 H new ATOM 0 HD1 TYR A 413 0.211 -1.131 5.413 1.00 0.00 H new ATOM 0 HD2 TYR A 413 -0.619 -0.019 1.366 1.00 0.00 H new ATOM 0 HE1 TYR A 413 2.223 -2.360 4.668 1.00 0.00 H new ATOM 0 HE2 TYR A 413 1.396 -1.230 0.609 1.00 0.00 H new ATOM 0 HH TYR A 413 3.250 -3.303 2.771 1.00 0.00 H new ATOM 94 N ILE A 414 -1.241 3.280 2.493 1.00 0.00 N ATOM 95 CA ILE A 414 -1.890 4.253 1.528 1.00 0.00 C ATOM 96 C ILE A 414 -0.891 4.707 0.434 1.00 0.00 C ATOM 97 O ILE A 414 0.059 5.434 0.708 1.00 0.00 O ATOM 98 CB ILE A 414 -2.471 5.488 2.303 1.00 0.00 C ATOM 99 CG1 ILE A 414 -2.811 6.658 1.345 1.00 0.00 C ATOM 100 CG2 ILE A 414 -1.466 6.001 3.349 1.00 0.00 C ATOM 101 CD1 ILE A 414 -3.811 6.215 0.268 1.00 0.00 C ATOM 0 H ILE A 414 -0.230 3.188 2.390 1.00 0.00 H new ATOM 0 HA ILE A 414 -2.713 3.740 1.031 1.00 0.00 H new ATOM 0 HB ILE A 414 -3.383 5.146 2.793 1.00 0.00 H new ATOM 0 HG12 ILE A 414 -3.228 7.489 1.914 1.00 0.00 H new ATOM 0 HG13 ILE A 414 -1.899 7.022 0.872 1.00 0.00 H new ATOM 0 HG21 ILE A 414 -1.891 6.857 3.873 1.00 0.00 H new ATOM 0 HG22 ILE A 414 -1.249 5.208 4.065 1.00 0.00 H new ATOM 0 HG23 ILE A 414 -0.544 6.302 2.851 1.00 0.00 H new ATOM 0 HD11 ILE A 414 -4.032 7.055 -0.391 1.00 0.00 H new ATOM 0 HD12 ILE A 414 -3.381 5.400 -0.315 1.00 0.00 H new ATOM 0 HD13 ILE A 414 -4.731 5.875 0.744 1.00 0.00 H new ATOM 113 N LEU A 415 -1.134 4.299 -0.808 1.00 0.00 N ATOM 114 CA LEU A 415 -0.254 4.723 -1.953 1.00 0.00 C ATOM 115 C LEU A 415 -1.056 5.624 -2.913 1.00 0.00 C ATOM 116 O LEU A 415 -2.108 5.246 -3.427 1.00 0.00 O ATOM 117 CB LEU A 415 0.292 3.504 -2.707 1.00 0.00 C ATOM 118 CG LEU A 415 1.834 3.448 -2.635 1.00 0.00 C ATOM 119 CD1 LEU A 415 2.443 4.657 -3.358 1.00 0.00 C ATOM 120 CD2 LEU A 415 2.306 3.436 -1.171 1.00 0.00 C ATOM 0 H LEU A 415 -1.908 3.689 -1.070 1.00 0.00 H new ATOM 0 HA LEU A 415 0.593 5.280 -1.553 1.00 0.00 H new ATOM 0 HB2 LEU A 415 -0.128 2.592 -2.282 1.00 0.00 H new ATOM 0 HB3 LEU A 415 -0.025 3.546 -3.749 1.00 0.00 H new ATOM 0 HG LEU A 415 2.165 2.531 -3.123 1.00 0.00 H new ATOM 0 HD11 LEU A 415 3.530 4.606 -3.300 1.00 0.00 H new ATOM 0 HD12 LEU A 415 2.135 4.649 -4.403 1.00 0.00 H new ATOM 0 HD13 LEU A 415 2.097 5.576 -2.885 1.00 0.00 H new ATOM 0 HD21 LEU A 415 3.395 3.396 -1.140 1.00 0.00 H new ATOM 0 HD22 LEU A 415 1.961 4.341 -0.670 1.00 0.00 H new ATOM 0 HD23 LEU A 415 1.897 2.562 -0.664 1.00 0.00 H new ATOM 132 N ASP A 416 -0.539 6.817 -3.138 1.00 0.00 N ATOM 133 CA ASP A 416 -1.194 7.839 -4.041 1.00 0.00 C ATOM 134 C ASP A 416 -1.264 7.367 -5.516 1.00 0.00 C ATOM 135 O ASP A 416 -2.116 7.835 -6.262 1.00 0.00 O ATOM 136 CB ASP A 416 -0.409 9.169 -3.943 1.00 0.00 C ATOM 137 CG ASP A 416 1.052 8.984 -4.408 1.00 0.00 C ATOM 138 OD1 ASP A 416 1.871 8.583 -3.593 1.00 0.00 O ATOM 139 OD2 ASP A 416 1.325 9.244 -5.569 1.00 0.00 O ATOM 0 H ASP A 416 0.336 7.136 -2.722 1.00 0.00 H new ATOM 0 HA ASP A 416 -2.222 7.977 -3.706 1.00 0.00 H new ATOM 0 HB2 ASP A 416 -0.896 9.929 -4.555 1.00 0.00 H new ATOM 0 HB3 ASP A 416 -0.424 9.530 -2.915 1.00 0.00 H new ATOM 144 N ASP A 417 -0.397 6.443 -5.931 1.00 0.00 N ATOM 145 CA ASP A 417 -0.416 5.926 -7.347 1.00 0.00 C ATOM 146 C ASP A 417 -1.721 5.123 -7.636 1.00 0.00 C ATOM 147 O ASP A 417 -2.067 4.914 -8.792 1.00 0.00 O ATOM 148 CB ASP A 417 0.839 5.035 -7.570 1.00 0.00 C ATOM 149 CG ASP A 417 0.603 3.579 -7.104 1.00 0.00 C ATOM 150 OD1 ASP A 417 0.612 3.347 -5.909 1.00 0.00 O ATOM 151 OD2 ASP A 417 0.409 2.725 -7.952 1.00 0.00 O ATOM 0 H ASP A 417 0.323 6.029 -5.339 1.00 0.00 H new ATOM 0 HA ASP A 417 -0.396 6.769 -8.038 1.00 0.00 H new ATOM 0 HB2 ASP A 417 1.104 5.039 -8.627 1.00 0.00 H new ATOM 0 HB3 ASP A 417 1.685 5.457 -7.028 1.00 0.00 H new ATOM 156 N GLY A 418 -2.416 4.658 -6.596 1.00 0.00 N ATOM 157 CA GLY A 418 -3.669 3.842 -6.777 1.00 0.00 C ATOM 158 C GLY A 418 -3.532 2.478 -6.056 1.00 0.00 C ATOM 159 O GLY A 418 -4.515 1.767 -5.920 1.00 0.00 O ATOM 0 H GLY A 418 -2.156 4.817 -5.623 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -4.526 4.386 -6.380 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -3.857 3.682 -7.839 1.00 0.00 H new ATOM 163 N PHE A 419 -2.318 2.121 -5.600 1.00 0.00 N ATOM 164 CA PHE A 419 -2.042 0.828 -4.882 1.00 0.00 C ATOM 165 C PHE A 419 -1.968 -0.360 -5.852 1.00 0.00 C ATOM 166 O PHE A 419 -2.652 -0.409 -6.869 1.00 0.00 O ATOM 167 CB PHE A 419 -3.087 0.538 -3.787 1.00 0.00 C ATOM 168 CG PHE A 419 -2.463 -0.411 -2.797 1.00 0.00 C ATOM 169 CD1 PHE A 419 -1.393 0.029 -2.025 1.00 0.00 C ATOM 170 CD2 PHE A 419 -2.921 -1.729 -2.681 1.00 0.00 C ATOM 171 CE1 PHE A 419 -0.776 -0.831 -1.135 1.00 0.00 C ATOM 172 CE2 PHE A 419 -2.299 -2.604 -1.784 1.00 0.00 C ATOM 173 CZ PHE A 419 -1.222 -2.153 -1.008 1.00 0.00 C ATOM 0 H PHE A 419 -1.491 2.708 -5.710 1.00 0.00 H new ATOM 0 HA PHE A 419 -1.069 0.951 -4.406 1.00 0.00 H new ATOM 0 HB2 PHE A 419 -3.389 1.461 -3.293 1.00 0.00 H new ATOM 0 HB3 PHE A 419 -3.985 0.100 -4.222 1.00 0.00 H new ATOM 0 HD1 PHE A 419 -1.043 1.046 -2.121 1.00 0.00 H new ATOM 0 HD2 PHE A 419 -3.752 -2.069 -3.282 1.00 0.00 H new ATOM 0 HE1 PHE A 419 0.052 -0.482 -0.536 1.00 0.00 H new ATOM 0 HE2 PHE A 419 -2.647 -3.622 -1.690 1.00 0.00 H new ATOM 0 HZ PHE A 419 -0.737 -2.823 -0.314 1.00 0.00 H new ATOM 183 N ILE A 420 -1.124 -1.322 -5.511 1.00 0.00 N ATOM 184 CA ILE A 420 -0.942 -2.549 -6.356 1.00 0.00 C ATOM 185 C ILE A 420 -0.839 -3.780 -5.452 1.00 0.00 C ATOM 186 O ILE A 420 -1.672 -4.662 -5.532 1.00 0.00 O ATOM 187 CB ILE A 420 0.346 -2.482 -7.219 1.00 0.00 C ATOM 188 CG1 ILE A 420 0.817 -1.034 -7.461 1.00 0.00 C ATOM 189 CG2 ILE A 420 0.075 -3.168 -8.554 1.00 0.00 C ATOM 190 CD1 ILE A 420 1.691 -0.591 -6.279 1.00 0.00 C ATOM 0 H ILE A 420 -0.548 -1.302 -4.669 1.00 0.00 H new ATOM 0 HA ILE A 420 -1.804 -2.612 -7.020 1.00 0.00 H new ATOM 0 HB ILE A 420 1.144 -2.989 -6.678 1.00 0.00 H new ATOM 0 HG12 ILE A 420 1.382 -0.972 -8.391 1.00 0.00 H new ATOM 0 HG13 ILE A 420 -0.042 -0.371 -7.564 1.00 0.00 H new ATOM 0 HG21 ILE A 420 0.972 -3.129 -9.172 1.00 0.00 H new ATOM 0 HG22 ILE A 420 -0.200 -4.208 -8.379 1.00 0.00 H new ATOM 0 HG23 ILE A 420 -0.741 -2.658 -9.066 1.00 0.00 H new ATOM 0 HD11 ILE A 420 2.030 0.432 -6.440 1.00 0.00 H new ATOM 0 HD12 ILE A 420 1.110 -0.640 -5.358 1.00 0.00 H new ATOM 0 HD13 ILE A 420 2.555 -1.250 -6.198 1.00 0.00 H new ATOM 202 N CYS A 421 0.202 -3.834 -4.616 1.00 0.00 N ATOM 203 CA CYS A 421 0.448 -4.999 -3.688 1.00 0.00 C ATOM 204 C CYS A 421 1.763 -4.765 -2.907 1.00 0.00 C ATOM 205 O CYS A 421 2.847 -5.007 -3.425 1.00 0.00 O ATOM 206 CB CYS A 421 0.559 -6.302 -4.509 1.00 0.00 C ATOM 207 SG CYS A 421 0.551 -7.736 -3.400 1.00 0.00 S ATOM 0 H CYS A 421 0.902 -3.096 -4.545 1.00 0.00 H new ATOM 0 HA CYS A 421 -0.382 -5.085 -2.986 1.00 0.00 H new ATOM 0 HB2 CYS A 421 -0.271 -6.371 -5.212 1.00 0.00 H new ATOM 0 HB3 CYS A 421 1.476 -6.293 -5.099 1.00 0.00 H new ATOM 0 HG CYS A 421 0.643 -8.827 -4.101 1.00 0.00 H new ATOM 212 N THR A 422 1.653 -4.286 -1.668 1.00 0.00 N ATOM 213 CA THR A 422 2.858 -3.993 -0.783 1.00 0.00 C ATOM 214 C THR A 422 3.624 -2.772 -1.335 1.00 0.00 C ATOM 215 O THR A 422 4.042 -2.757 -2.487 1.00 0.00 O ATOM 216 CB THR A 422 3.808 -5.212 -0.674 1.00 0.00 C ATOM 217 OG1 THR A 422 3.056 -6.401 -0.445 1.00 0.00 O ATOM 218 CG2 THR A 422 4.777 -5.002 0.495 1.00 0.00 C ATOM 0 H THR A 422 0.757 -4.082 -1.224 1.00 0.00 H new ATOM 0 HA THR A 422 2.490 -3.776 0.220 1.00 0.00 H new ATOM 0 HB THR A 422 4.364 -5.310 -1.606 1.00 0.00 H new ATOM 0 HG1 THR A 422 3.665 -7.166 -0.379 1.00 0.00 H new ATOM 0 HG21 THR A 422 5.446 -5.859 0.572 1.00 0.00 H new ATOM 0 HG22 THR A 422 5.363 -4.099 0.324 1.00 0.00 H new ATOM 0 HG23 THR A 422 4.212 -4.898 1.421 1.00 0.00 H new ATOM 226 N ASP A 423 3.788 -1.745 -0.514 1.00 0.00 N ATOM 227 CA ASP A 423 4.494 -0.494 -0.960 1.00 0.00 C ATOM 228 C ASP A 423 5.248 0.171 0.212 1.00 0.00 C ATOM 229 O ASP A 423 6.431 0.457 0.099 1.00 0.00 O ATOM 230 CB ASP A 423 3.454 0.498 -1.523 1.00 0.00 C ATOM 231 CG ASP A 423 2.876 0.002 -2.860 1.00 0.00 C ATOM 232 OD1 ASP A 423 3.481 0.278 -3.880 1.00 0.00 O ATOM 233 OD2 ASP A 423 1.827 -0.628 -2.841 1.00 0.00 O ATOM 0 H ASP A 423 3.459 -1.725 0.451 1.00 0.00 H new ATOM 0 HA ASP A 423 5.221 -0.762 -1.727 1.00 0.00 H new ATOM 0 HB2 ASP A 423 2.647 0.631 -0.802 1.00 0.00 H new ATOM 0 HB3 ASP A 423 3.918 1.474 -1.665 1.00 0.00 H new ATOM 238 N ILE A 424 4.562 0.439 1.319 1.00 0.00 N ATOM 239 CA ILE A 424 5.219 1.115 2.506 1.00 0.00 C ATOM 240 C ILE A 424 5.846 0.078 3.470 1.00 0.00 C ATOM 241 O ILE A 424 6.880 0.354 4.064 1.00 0.00 O ATOM 242 CB ILE A 424 4.204 2.023 3.244 1.00 0.00 C ATOM 243 CG1 ILE A 424 2.970 1.228 3.711 1.00 0.00 C ATOM 244 CG2 ILE A 424 3.749 3.137 2.293 1.00 0.00 C ATOM 245 CD1 ILE A 424 2.445 1.820 5.020 1.00 0.00 C ATOM 0 H ILE A 424 3.575 0.217 1.449 1.00 0.00 H new ATOM 0 HA ILE A 424 6.029 1.742 2.132 1.00 0.00 H new ATOM 0 HB ILE A 424 4.695 2.440 4.124 1.00 0.00 H new ATOM 0 HG12 ILE A 424 2.193 1.261 2.947 1.00 0.00 H new ATOM 0 HG13 ILE A 424 3.232 0.180 3.853 1.00 0.00 H new ATOM 0 HG21 ILE A 424 3.034 3.782 2.804 1.00 0.00 H new ATOM 0 HG22 ILE A 424 4.612 3.726 1.983 1.00 0.00 H new ATOM 0 HG23 ILE A 424 3.277 2.696 1.415 1.00 0.00 H new ATOM 0 HD11 ILE A 424 1.572 1.257 5.350 1.00 0.00 H new ATOM 0 HD12 ILE A 424 3.222 1.764 5.782 1.00 0.00 H new ATOM 0 HD13 ILE A 424 2.166 2.862 4.862 1.00 0.00 H new ATOM 257 N ASP A 425 5.254 -1.105 3.599 1.00 0.00 N ATOM 258 CA ASP A 425 5.818 -2.176 4.489 1.00 0.00 C ATOM 259 C ASP A 425 6.309 -3.336 3.591 1.00 0.00 C ATOM 260 O ASP A 425 5.689 -4.395 3.505 1.00 0.00 O ATOM 261 CB ASP A 425 4.745 -2.657 5.494 1.00 0.00 C ATOM 262 CG ASP A 425 4.423 -1.548 6.508 1.00 0.00 C ATOM 263 OD1 ASP A 425 5.172 -1.403 7.461 1.00 0.00 O ATOM 264 OD2 ASP A 425 3.428 -0.870 6.321 1.00 0.00 O ATOM 0 H ASP A 425 4.395 -1.368 3.116 1.00 0.00 H new ATOM 0 HA ASP A 425 6.654 -1.789 5.071 1.00 0.00 H new ATOM 0 HB2 ASP A 425 3.839 -2.943 4.959 1.00 0.00 H new ATOM 0 HB3 ASP A 425 5.100 -3.545 6.017 1.00 0.00 H new