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 413 TYR OH : rot -140:sc= 1.49 USER MOD Set 1.2: A 422 THR OG1 : rot 180:sc= 0 USER MOD Single : A 421 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N ALA A 409 -4.584 -1.942 0.215 1.00 0.00 N ATOM 28 CA ALA A 409 -3.716 -1.440 1.335 1.00 0.00 C ATOM 29 C ALA A 409 -4.510 -1.471 2.672 1.00 0.00 C ATOM 30 O ALA A 409 -5.586 -0.892 2.754 1.00 0.00 O ATOM 31 CB ALA A 409 -3.248 -0.008 1.009 1.00 0.00 C ATOM 0 HA ALA A 409 -2.841 -2.081 1.443 1.00 0.00 H new ATOM 0 HB1 ALA A 409 -2.618 0.362 1.818 1.00 0.00 H new ATOM 0 HB2 ALA A 409 -2.679 -0.014 0.079 1.00 0.00 H new ATOM 0 HB3 ALA A 409 -4.116 0.642 0.899 1.00 0.00 H new ATOM 37 N PRO A 410 -3.957 -2.159 3.683 1.00 0.00 N ATOM 38 CA PRO A 410 -4.599 -2.294 5.031 1.00 0.00 C ATOM 39 C PRO A 410 -4.590 -0.972 5.845 1.00 0.00 C ATOM 40 O PRO A 410 -4.156 0.069 5.369 1.00 0.00 O ATOM 41 CB PRO A 410 -3.758 -3.383 5.719 1.00 0.00 C ATOM 42 CG PRO A 410 -2.394 -3.414 4.992 1.00 0.00 C ATOM 43 CD PRO A 410 -2.648 -2.861 3.581 1.00 0.00 C ATOM 0 HA PRO A 410 -5.657 -2.546 4.953 1.00 0.00 H new ATOM 0 HB2 PRO A 410 -3.627 -3.160 6.778 1.00 0.00 H new ATOM 0 HB3 PRO A 410 -4.253 -4.352 5.656 1.00 0.00 H new ATOM 0 HG2 PRO A 410 -1.657 -2.809 5.520 1.00 0.00 H new ATOM 0 HG3 PRO A 410 -2.000 -4.429 4.947 1.00 0.00 H new ATOM 0 HD2 PRO A 410 -1.855 -2.179 3.274 1.00 0.00 H new ATOM 0 HD3 PRO A 410 -2.684 -3.661 2.842 1.00 0.00 H new ATOM 51 N GLU A 411 -5.093 -1.033 7.077 1.00 0.00 N ATOM 52 CA GLU A 411 -5.165 0.177 7.988 1.00 0.00 C ATOM 53 C GLU A 411 -3.764 0.790 8.176 1.00 0.00 C ATOM 54 O GLU A 411 -2.813 0.095 8.524 1.00 0.00 O ATOM 55 CB GLU A 411 -5.732 -0.242 9.350 1.00 0.00 C ATOM 56 CG GLU A 411 -7.224 -0.603 9.207 1.00 0.00 C ATOM 57 CD GLU A 411 -7.413 -2.129 9.293 1.00 0.00 C ATOM 58 OE1 GLU A 411 -7.310 -2.781 8.263 1.00 0.00 O ATOM 59 OE2 GLU A 411 -7.659 -2.617 10.384 1.00 0.00 O ATOM 0 H GLU A 411 -5.462 -1.888 7.493 1.00 0.00 H new ATOM 0 HA GLU A 411 -5.816 0.924 7.534 1.00 0.00 H new ATOM 0 HB2 GLU A 411 -5.177 -1.097 9.738 1.00 0.00 H new ATOM 0 HB3 GLU A 411 -5.612 0.568 10.069 1.00 0.00 H new ATOM 0 HG2 GLU A 411 -7.801 -0.113 9.991 1.00 0.00 H new ATOM 0 HG3 GLU A 411 -7.605 -0.235 8.254 1.00 0.00 H new ATOM 66 N GLY A 412 -3.631 2.083 7.898 1.00 0.00 N ATOM 67 CA GLY A 412 -2.294 2.778 7.995 1.00 0.00 C ATOM 68 C GLY A 412 -1.624 2.787 6.605 1.00 0.00 C ATOM 69 O GLY A 412 -0.987 3.759 6.228 1.00 0.00 O ATOM 0 H GLY A 412 -4.400 2.686 7.606 1.00 0.00 H new ATOM 0 HA2 GLY A 412 -2.427 3.798 8.355 1.00 0.00 H new ATOM 0 HA3 GLY A 412 -1.656 2.266 8.716 1.00 0.00 H new ATOM 73 N TYR A 413 -1.793 1.707 5.846 1.00 0.00 N ATOM 74 CA TYR A 413 -1.219 1.587 4.466 1.00 0.00 C ATOM 75 C TYR A 413 -2.008 2.479 3.487 1.00 0.00 C ATOM 76 O TYR A 413 -3.235 2.501 3.509 1.00 0.00 O ATOM 77 CB TYR A 413 -1.349 0.137 4.001 1.00 0.00 C ATOM 78 CG TYR A 413 -0.030 -0.367 3.497 1.00 0.00 C ATOM 79 CD1 TYR A 413 0.306 -0.235 2.150 1.00 0.00 C ATOM 80 CD2 TYR A 413 0.841 -0.993 4.378 1.00 0.00 C ATOM 81 CE1 TYR A 413 1.521 -0.726 1.684 1.00 0.00 C ATOM 82 CE2 TYR A 413 2.056 -1.494 3.919 1.00 0.00 C ATOM 83 CZ TYR A 413 2.402 -1.362 2.568 1.00 0.00 C ATOM 84 OH TYR A 413 3.610 -1.851 2.104 1.00 0.00 O ATOM 0 H TYR A 413 -2.322 0.888 6.146 1.00 0.00 H new ATOM 0 HA TYR A 413 -0.174 1.896 4.486 1.00 0.00 H new ATOM 0 HB2 TYR A 413 -1.694 -0.487 4.825 1.00 0.00 H new ATOM 0 HB3 TYR A 413 -2.098 0.066 3.213 1.00 0.00 H new ATOM 0 HD1 TYR A 413 -0.378 0.249 1.468 1.00 0.00 H new ATOM 0 HD2 TYR A 413 0.576 -1.091 5.420 1.00 0.00 H new ATOM 0 HE1 TYR A 413 1.785 -0.617 0.642 1.00 0.00 H new ATOM 0 HE2 TYR A 413 2.732 -1.984 4.604 1.00 0.00 H new ATOM 0 HH TYR A 413 3.797 -2.715 2.527 1.00 0.00 H new ATOM 94 N ILE A 414 -1.307 3.194 2.624 1.00 0.00 N ATOM 95 CA ILE A 414 -1.985 4.091 1.612 1.00 0.00 C ATOM 96 C ILE A 414 -0.958 4.635 0.589 1.00 0.00 C ATOM 97 O ILE A 414 -0.176 5.531 0.891 1.00 0.00 O ATOM 98 CB ILE A 414 -2.745 5.259 2.336 1.00 0.00 C ATOM 99 CG1 ILE A 414 -3.169 6.365 1.341 1.00 0.00 C ATOM 100 CG2 ILE A 414 -1.867 5.896 3.426 1.00 0.00 C ATOM 101 CD1 ILE A 414 -4.067 5.791 0.237 1.00 0.00 C ATOM 0 H ILE A 414 -0.288 3.195 2.576 1.00 0.00 H new ATOM 0 HA ILE A 414 -2.720 3.503 1.062 1.00 0.00 H new ATOM 0 HB ILE A 414 -3.635 4.820 2.787 1.00 0.00 H new ATOM 0 HG12 ILE A 414 -3.699 7.155 1.873 1.00 0.00 H new ATOM 0 HG13 ILE A 414 -2.283 6.819 0.896 1.00 0.00 H new ATOM 0 HG21 ILE A 414 -2.417 6.702 3.912 1.00 0.00 H new ATOM 0 HG22 ILE A 414 -1.601 5.141 4.166 1.00 0.00 H new ATOM 0 HG23 ILE A 414 -0.960 6.297 2.974 1.00 0.00 H new ATOM 0 HD11 ILE A 414 -4.352 6.587 -0.451 1.00 0.00 H new ATOM 0 HD12 ILE A 414 -3.525 5.018 -0.308 1.00 0.00 H new ATOM 0 HD13 ILE A 414 -4.963 5.359 0.684 1.00 0.00 H new ATOM 113 N LEU A 415 -0.971 4.093 -0.625 1.00 0.00 N ATOM 114 CA LEU A 415 -0.030 4.573 -1.695 1.00 0.00 C ATOM 115 C LEU A 415 -0.769 5.561 -2.617 1.00 0.00 C ATOM 116 O LEU A 415 -1.677 5.185 -3.359 1.00 0.00 O ATOM 117 CB LEU A 415 0.501 3.399 -2.528 1.00 0.00 C ATOM 118 CG LEU A 415 1.748 2.761 -1.881 1.00 0.00 C ATOM 119 CD1 LEU A 415 2.918 3.751 -1.905 1.00 0.00 C ATOM 120 CD2 LEU A 415 1.461 2.345 -0.427 1.00 0.00 C ATOM 0 H LEU A 415 -1.596 3.340 -0.912 1.00 0.00 H new ATOM 0 HA LEU A 415 0.816 5.066 -1.216 1.00 0.00 H new ATOM 0 HB2 LEU A 415 -0.280 2.646 -2.635 1.00 0.00 H new ATOM 0 HB3 LEU A 415 0.748 3.746 -3.531 1.00 0.00 H new ATOM 0 HG LEU A 415 2.009 1.872 -2.455 1.00 0.00 H new ATOM 0 HD11 LEU A 415 3.793 3.291 -1.446 1.00 0.00 H new ATOM 0 HD12 LEU A 415 3.147 4.018 -2.937 1.00 0.00 H new ATOM 0 HD13 LEU A 415 2.647 4.649 -1.349 1.00 0.00 H new ATOM 0 HD21 LEU A 415 2.355 1.898 0.007 1.00 0.00 H new ATOM 0 HD22 LEU A 415 1.176 3.223 0.153 1.00 0.00 H new ATOM 0 HD23 LEU A 415 0.648 1.619 -0.410 1.00 0.00 H new ATOM 132 N ASP A 416 -0.363 6.817 -2.570 1.00 0.00 N ATOM 133 CA ASP A 416 -0.987 7.902 -3.424 1.00 0.00 C ATOM 134 C ASP A 416 -0.809 7.597 -4.935 1.00 0.00 C ATOM 135 O ASP A 416 -1.640 7.990 -5.741 1.00 0.00 O ATOM 136 CB ASP A 416 -0.350 9.268 -3.073 1.00 0.00 C ATOM 137 CG ASP A 416 1.178 9.241 -3.283 1.00 0.00 C ATOM 138 OD1 ASP A 416 1.879 8.847 -2.363 1.00 0.00 O ATOM 139 OD2 ASP A 416 1.619 9.613 -4.359 1.00 0.00 O ATOM 0 H ASP A 416 0.389 7.145 -1.964 1.00 0.00 H new ATOM 0 HA ASP A 416 -2.056 7.936 -3.215 1.00 0.00 H new ATOM 0 HB2 ASP A 416 -0.791 10.048 -3.693 1.00 0.00 H new ATOM 0 HB3 ASP A 416 -0.573 9.521 -2.036 1.00 0.00 H new ATOM 144 N ASP A 417 0.258 6.887 -5.301 1.00 0.00 N ATOM 145 CA ASP A 417 0.524 6.513 -6.739 1.00 0.00 C ATOM 146 C ASP A 417 -0.656 5.687 -7.326 1.00 0.00 C ATOM 147 O ASP A 417 -0.936 5.773 -8.515 1.00 0.00 O ATOM 148 CB ASP A 417 1.834 5.686 -6.787 1.00 0.00 C ATOM 149 CG ASP A 417 2.099 5.134 -8.199 1.00 0.00 C ATOM 150 OD1 ASP A 417 2.626 5.870 -9.018 1.00 0.00 O ATOM 151 OD2 ASP A 417 1.778 3.976 -8.429 1.00 0.00 O ATOM 0 H ASP A 417 0.963 6.549 -4.646 1.00 0.00 H new ATOM 0 HA ASP A 417 0.623 7.416 -7.341 1.00 0.00 H new ATOM 0 HB2 ASP A 417 2.672 6.310 -6.476 1.00 0.00 H new ATOM 0 HB3 ASP A 417 1.771 4.860 -6.078 1.00 0.00 H new ATOM 156 N GLY A 418 -1.335 4.897 -6.498 1.00 0.00 N ATOM 157 CA GLY A 418 -2.489 4.052 -6.981 1.00 0.00 C ATOM 158 C GLY A 418 -2.569 2.736 -6.182 1.00 0.00 C ATOM 159 O GLY A 418 -3.653 2.215 -5.978 1.00 0.00 O ATOM 0 H GLY A 418 -1.132 4.806 -5.503 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -3.422 4.606 -6.875 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -2.368 3.833 -8.042 1.00 0.00 H new ATOM 163 N PHE A 419 -1.422 2.213 -5.729 1.00 0.00 N ATOM 164 CA PHE A 419 -1.349 0.942 -4.926 1.00 0.00 C ATOM 165 C PHE A 419 -1.557 -0.325 -5.779 1.00 0.00 C ATOM 166 O PHE A 419 -2.309 -0.347 -6.743 1.00 0.00 O ATOM 167 CB PHE A 419 -2.365 0.944 -3.765 1.00 0.00 C ATOM 168 CG PHE A 419 -1.952 -0.134 -2.800 1.00 0.00 C ATOM 169 CD1 PHE A 419 -0.803 0.047 -2.046 1.00 0.00 C ATOM 170 CD2 PHE A 419 -2.678 -1.326 -2.705 1.00 0.00 C ATOM 171 CE1 PHE A 419 -0.372 -0.947 -1.184 1.00 0.00 C ATOM 172 CE2 PHE A 419 -2.242 -2.334 -1.842 1.00 0.00 C ATOM 173 CZ PHE A 419 -1.088 -2.144 -1.077 1.00 0.00 C ATOM 0 H PHE A 419 -0.512 2.641 -5.897 1.00 0.00 H new ATOM 0 HA PHE A 419 -0.336 0.913 -4.524 1.00 0.00 H new ATOM 0 HB2 PHE A 419 -2.380 1.915 -3.271 1.00 0.00 H new ATOM 0 HB3 PHE A 419 -3.373 0.760 -4.137 1.00 0.00 H new ATOM 0 HD1 PHE A 419 -0.242 0.966 -2.131 1.00 0.00 H new ATOM 0 HD2 PHE A 419 -3.571 -1.466 -3.296 1.00 0.00 H new ATOM 0 HE1 PHE A 419 0.519 -0.798 -0.593 1.00 0.00 H new ATOM 0 HE2 PHE A 419 -2.796 -3.258 -1.766 1.00 0.00 H new ATOM 0 HZ PHE A 419 -0.750 -2.919 -0.405 1.00 0.00 H new ATOM 183 N ILE A 420 -0.879 -1.388 -5.369 1.00 0.00 N ATOM 184 CA ILE A 420 -0.970 -2.722 -6.052 1.00 0.00 C ATOM 185 C ILE A 420 -0.933 -3.815 -4.966 1.00 0.00 C ATOM 186 O ILE A 420 -1.894 -4.545 -4.787 1.00 0.00 O ATOM 187 CB ILE A 420 0.209 -2.956 -7.043 1.00 0.00 C ATOM 188 CG1 ILE A 420 0.910 -1.641 -7.448 1.00 0.00 C ATOM 189 CG2 ILE A 420 -0.321 -3.645 -8.301 1.00 0.00 C ATOM 190 CD1 ILE A 420 1.953 -1.273 -6.386 1.00 0.00 C ATOM 0 H ILE A 420 -0.251 -1.377 -4.566 1.00 0.00 H new ATOM 0 HA ILE A 420 -1.895 -2.754 -6.627 1.00 0.00 H new ATOM 0 HB ILE A 420 0.944 -3.580 -6.535 1.00 0.00 H new ATOM 0 HG12 ILE A 420 1.389 -1.756 -8.420 1.00 0.00 H new ATOM 0 HG13 ILE A 420 0.177 -0.840 -7.547 1.00 0.00 H new ATOM 0 HG21 ILE A 420 0.500 -3.811 -8.998 1.00 0.00 H new ATOM 0 HG22 ILE A 420 -0.767 -4.602 -8.031 1.00 0.00 H new ATOM 0 HG23 ILE A 420 -1.074 -3.013 -8.772 1.00 0.00 H new ATOM 0 HD11 ILE A 420 2.449 -0.345 -6.670 1.00 0.00 H new ATOM 0 HD12 ILE A 420 1.460 -1.141 -5.423 1.00 0.00 H new ATOM 0 HD13 ILE A 420 2.692 -2.071 -6.310 1.00 0.00 H new ATOM 202 N CYS A 421 0.184 -3.908 -4.243 1.00 0.00 N ATOM 203 CA CYS A 421 0.369 -4.928 -3.142 1.00 0.00 C ATOM 204 C CYS A 421 1.770 -4.743 -2.510 1.00 0.00 C ATOM 205 O CYS A 421 2.769 -5.097 -3.118 1.00 0.00 O ATOM 206 CB CYS A 421 0.253 -6.355 -3.717 1.00 0.00 C ATOM 207 SG CYS A 421 0.012 -7.531 -2.362 1.00 0.00 S ATOM 0 H CYS A 421 0.991 -3.300 -4.380 1.00 0.00 H new ATOM 0 HA CYS A 421 -0.403 -4.785 -2.386 1.00 0.00 H new ATOM 0 HB2 CYS A 421 -0.582 -6.411 -4.415 1.00 0.00 H new ATOM 0 HB3 CYS A 421 1.153 -6.608 -4.277 1.00 0.00 H new ATOM 0 HG CYS A 421 -0.088 -8.734 -2.844 1.00 0.00 H new ATOM 212 N THR A 422 1.828 -4.181 -1.301 1.00 0.00 N ATOM 213 CA THR A 422 3.133 -3.925 -0.560 1.00 0.00 C ATOM 214 C THR A 422 3.968 -2.842 -1.300 1.00 0.00 C ATOM 215 O THR A 422 4.363 -3.010 -2.449 1.00 0.00 O ATOM 216 CB THR A 422 3.901 -5.268 -0.319 1.00 0.00 C ATOM 217 OG1 THR A 422 4.322 -5.314 1.044 1.00 0.00 O ATOM 218 CG2 THR A 422 5.126 -5.453 -1.242 1.00 0.00 C ATOM 0 H THR A 422 1.000 -3.882 -0.786 1.00 0.00 H new ATOM 0 HA THR A 422 2.924 -3.521 0.431 1.00 0.00 H new ATOM 0 HB THR A 422 3.213 -6.081 -0.553 1.00 0.00 H new ATOM 0 HG1 THR A 422 4.803 -6.151 1.210 1.00 0.00 H new ATOM 0 HG21 THR A 422 5.609 -6.404 -1.019 1.00 0.00 H new ATOM 0 HG22 THR A 422 4.802 -5.446 -2.283 1.00 0.00 H new ATOM 0 HG23 THR A 422 5.833 -4.640 -1.076 1.00 0.00 H new ATOM 226 N ASP A 423 4.192 -1.711 -0.640 1.00 0.00 N ATOM 227 CA ASP A 423 4.950 -0.566 -1.263 1.00 0.00 C ATOM 228 C ASP A 423 5.711 0.245 -0.193 1.00 0.00 C ATOM 229 O ASP A 423 6.925 0.363 -0.254 1.00 0.00 O ATOM 230 CB ASP A 423 3.950 0.368 -1.980 1.00 0.00 C ATOM 231 CG ASP A 423 3.325 -0.316 -3.205 1.00 0.00 C ATOM 232 OD1 ASP A 423 3.953 -0.306 -4.249 1.00 0.00 O ATOM 233 OD2 ASP A 423 2.215 -0.823 -3.082 1.00 0.00 O ATOM 0 H ASP A 423 3.876 -1.537 0.314 1.00 0.00 H new ATOM 0 HA ASP A 423 5.673 -0.974 -1.970 1.00 0.00 H new ATOM 0 HB2 ASP A 423 3.164 0.664 -1.286 1.00 0.00 H new ATOM 0 HB3 ASP A 423 4.460 1.280 -2.291 1.00 0.00 H new ATOM 238 N ILE A 424 4.989 0.827 0.762 1.00 0.00 N ATOM 239 CA ILE A 424 5.635 1.678 1.837 1.00 0.00 C ATOM 240 C ILE A 424 6.344 0.814 2.902 1.00 0.00 C ATOM 241 O ILE A 424 7.412 1.186 3.371 1.00 0.00 O ATOM 242 CB ILE A 424 4.587 2.619 2.483 1.00 0.00 C ATOM 243 CG1 ILE A 424 3.384 1.832 3.043 1.00 0.00 C ATOM 244 CG2 ILE A 424 4.089 3.600 1.413 1.00 0.00 C ATOM 245 CD1 ILE A 424 2.801 2.569 4.249 1.00 0.00 C ATOM 0 H ILE A 424 3.975 0.746 0.840 1.00 0.00 H new ATOM 0 HA ILE A 424 6.402 2.291 1.363 1.00 0.00 H new ATOM 0 HB ILE A 424 5.059 3.147 3.312 1.00 0.00 H new ATOM 0 HG12 ILE A 424 2.622 1.717 2.272 1.00 0.00 H new ATOM 0 HG13 ILE A 424 3.697 0.829 3.334 1.00 0.00 H new ATOM 0 HG21 ILE A 424 3.350 4.271 1.850 1.00 0.00 H new ATOM 0 HG22 ILE A 424 4.929 4.183 1.034 1.00 0.00 H new ATOM 0 HG23 ILE A 424 3.634 3.044 0.593 1.00 0.00 H new ATOM 0 HD11 ILE A 424 1.952 2.010 4.641 1.00 0.00 H new ATOM 0 HD12 ILE A 424 3.563 2.661 5.023 1.00 0.00 H new ATOM 0 HD13 ILE A 424 2.472 3.562 3.944 1.00 0.00 H new ATOM 257 N ASP A 425 5.784 -0.335 3.251 1.00 0.00 N ATOM 258 CA ASP A 425 6.428 -1.253 4.250 1.00 0.00 C ATOM 259 C ASP A 425 7.041 -2.438 3.466 1.00 0.00 C ATOM 260 O ASP A 425 6.603 -3.580 3.576 1.00 0.00 O ATOM 261 CB ASP A 425 5.376 -1.728 5.278 1.00 0.00 C ATOM 262 CG ASP A 425 4.945 -0.560 6.180 1.00 0.00 C ATOM 263 OD1 ASP A 425 5.601 -0.333 7.183 1.00 0.00 O ATOM 264 OD2 ASP A 425 3.960 0.083 5.857 1.00 0.00 O ATOM 0 H ASP A 425 4.897 -0.673 2.878 1.00 0.00 H new ATOM 0 HA ASP A 425 7.214 -0.744 4.808 1.00 0.00 H new ATOM 0 HB2 ASP A 425 4.508 -2.135 4.759 1.00 0.00 H new ATOM 0 HB3 ASP A 425 5.789 -2.533 5.886 1.00 0.00 H new