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 31:sc= 1.65 USER MOD Single : A 421 CYS SG : rot 180:sc= 0 USER MOD Single : A 422 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N ALA A 409 -4.531 -1.930 0.263 1.00 0.00 N ATOM 28 CA ALA A 409 -3.739 -1.281 1.367 1.00 0.00 C ATOM 29 C ALA A 409 -4.559 -1.320 2.692 1.00 0.00 C ATOM 30 O ALA A 409 -5.630 -0.729 2.764 1.00 0.00 O ATOM 31 CB ALA A 409 -3.408 0.167 0.965 1.00 0.00 C ATOM 0 HA ALA A 409 -2.806 -1.821 1.528 1.00 0.00 H new ATOM 0 HB1 ALA A 409 -2.834 0.643 1.760 1.00 0.00 H new ATOM 0 HB2 ALA A 409 -2.822 0.165 0.046 1.00 0.00 H new ATOM 0 HB3 ALA A 409 -4.333 0.720 0.804 1.00 0.00 H new ATOM 37 N PRO A 410 -4.035 -2.034 3.702 1.00 0.00 N ATOM 38 CA PRO A 410 -4.702 -2.186 5.036 1.00 0.00 C ATOM 39 C PRO A 410 -4.599 -0.909 5.912 1.00 0.00 C ATOM 40 O PRO A 410 -4.229 0.160 5.442 1.00 0.00 O ATOM 41 CB PRO A 410 -3.947 -3.367 5.673 1.00 0.00 C ATOM 42 CG PRO A 410 -2.574 -3.448 4.969 1.00 0.00 C ATOM 43 CD PRO A 410 -2.736 -2.754 3.610 1.00 0.00 C ATOM 0 HA PRO A 410 -5.775 -2.354 4.941 1.00 0.00 H new ATOM 0 HB2 PRO A 410 -3.824 -3.214 6.745 1.00 0.00 H new ATOM 0 HB3 PRO A 410 -4.503 -4.296 5.545 1.00 0.00 H new ATOM 0 HG2 PRO A 410 -1.804 -2.958 5.565 1.00 0.00 H new ATOM 0 HG3 PRO A 410 -2.265 -4.485 4.840 1.00 0.00 H new ATOM 0 HD2 PRO A 410 -1.914 -2.064 3.418 1.00 0.00 H new ATOM 0 HD3 PRO A 410 -2.742 -3.478 2.795 1.00 0.00 H new ATOM 51 N GLU A 411 -4.947 -1.036 7.188 1.00 0.00 N ATOM 52 CA GLU A 411 -4.905 0.122 8.159 1.00 0.00 C ATOM 53 C GLU A 411 -3.471 0.686 8.256 1.00 0.00 C ATOM 54 O GLU A 411 -2.506 -0.061 8.382 1.00 0.00 O ATOM 55 CB GLU A 411 -5.370 -0.359 9.536 1.00 0.00 C ATOM 56 CG GLU A 411 -6.881 -0.664 9.498 1.00 0.00 C ATOM 57 CD GLU A 411 -7.116 -2.185 9.537 1.00 0.00 C ATOM 58 OE1 GLU A 411 -7.105 -2.797 8.477 1.00 0.00 O ATOM 59 OE2 GLU A 411 -7.306 -2.710 10.623 1.00 0.00 O ATOM 0 H GLU A 411 -5.264 -1.913 7.601 1.00 0.00 H new ATOM 0 HA GLU A 411 -5.566 0.913 7.805 1.00 0.00 H new ATOM 0 HB2 GLU A 411 -4.816 -1.252 9.826 1.00 0.00 H new ATOM 0 HB3 GLU A 411 -5.162 0.403 10.287 1.00 0.00 H new ATOM 0 HG2 GLU A 411 -7.377 -0.190 10.345 1.00 0.00 H new ATOM 0 HG3 GLU A 411 -7.322 -0.243 8.594 1.00 0.00 H new ATOM 66 N GLY A 412 -3.337 2.005 8.151 1.00 0.00 N ATOM 67 CA GLY A 412 -1.978 2.665 8.179 1.00 0.00 C ATOM 68 C GLY A 412 -1.288 2.564 6.789 1.00 0.00 C ATOM 69 O GLY A 412 -0.159 3.005 6.638 1.00 0.00 O ATOM 0 H GLY A 412 -4.119 2.652 8.047 1.00 0.00 H new ATOM 0 HA2 GLY A 412 -2.083 3.712 8.463 1.00 0.00 H new ATOM 0 HA3 GLY A 412 -1.353 2.190 8.936 1.00 0.00 H new ATOM 73 N TYR A 413 -1.959 1.986 5.788 1.00 0.00 N ATOM 74 CA TYR A 413 -1.385 1.831 4.411 1.00 0.00 C ATOM 75 C TYR A 413 -2.151 2.731 3.419 1.00 0.00 C ATOM 76 O TYR A 413 -3.376 2.800 3.457 1.00 0.00 O ATOM 77 CB TYR A 413 -1.558 0.376 3.980 1.00 0.00 C ATOM 78 CG TYR A 413 -0.254 -0.191 3.507 1.00 0.00 C ATOM 79 CD1 TYR A 413 0.607 -0.778 4.425 1.00 0.00 C ATOM 80 CD2 TYR A 413 0.075 -0.159 2.152 1.00 0.00 C ATOM 81 CE1 TYR A 413 1.806 -1.343 3.992 1.00 0.00 C ATOM 82 CE2 TYR A 413 1.273 -0.712 1.713 1.00 0.00 C ATOM 83 CZ TYR A 413 2.143 -1.312 2.633 1.00 0.00 C ATOM 84 OH TYR A 413 3.331 -1.868 2.196 1.00 0.00 O ATOM 0 H TYR A 413 -2.903 1.611 5.887 1.00 0.00 H new ATOM 0 HA TYR A 413 -0.332 2.113 4.418 1.00 0.00 H new ATOM 0 HB2 TYR A 413 -1.936 -0.214 4.815 1.00 0.00 H new ATOM 0 HB3 TYR A 413 -2.299 0.312 3.183 1.00 0.00 H new ATOM 0 HD1 TYR A 413 0.348 -0.797 5.473 1.00 0.00 H new ATOM 0 HD2 TYR A 413 -0.601 0.296 1.443 1.00 0.00 H new ATOM 0 HE1 TYR A 413 2.474 -1.804 4.704 1.00 0.00 H new ATOM 0 HE2 TYR A 413 1.532 -0.679 0.665 1.00 0.00 H new ATOM 0 HH TYR A 413 3.571 -2.623 2.773 1.00 0.00 H new ATOM 94 N ILE A 414 -1.437 3.400 2.523 1.00 0.00 N ATOM 95 CA ILE A 414 -2.103 4.294 1.499 1.00 0.00 C ATOM 96 C ILE A 414 -1.070 4.777 0.453 1.00 0.00 C ATOM 97 O ILE A 414 -0.259 5.659 0.720 1.00 0.00 O ATOM 98 CB ILE A 414 -2.812 5.503 2.205 1.00 0.00 C ATOM 99 CG1 ILE A 414 -3.245 6.577 1.181 1.00 0.00 C ATOM 100 CG2 ILE A 414 -1.884 6.161 3.241 1.00 0.00 C ATOM 101 CD1 ILE A 414 -4.221 5.987 0.155 1.00 0.00 C ATOM 0 H ILE A 414 -0.420 3.364 2.458 1.00 0.00 H new ATOM 0 HA ILE A 414 -2.867 3.721 0.974 1.00 0.00 H new ATOM 0 HB ILE A 414 -3.694 5.102 2.705 1.00 0.00 H new ATOM 0 HG12 ILE A 414 -3.716 7.412 1.700 1.00 0.00 H new ATOM 0 HG13 ILE A 414 -2.368 6.973 0.670 1.00 0.00 H new ATOM 0 HG21 ILE A 414 -2.401 6.996 3.715 1.00 0.00 H new ATOM 0 HG22 ILE A 414 -1.607 5.428 3.999 1.00 0.00 H new ATOM 0 HG23 ILE A 414 -0.985 6.526 2.744 1.00 0.00 H new ATOM 0 HD11 ILE A 414 -4.513 6.760 -0.556 1.00 0.00 H new ATOM 0 HD12 ILE A 414 -3.738 5.168 -0.378 1.00 0.00 H new ATOM 0 HD13 ILE A 414 -5.107 5.613 0.669 1.00 0.00 H new ATOM 113 N LEU A 415 -1.107 4.196 -0.743 1.00 0.00 N ATOM 114 CA LEU A 415 -0.158 4.612 -1.832 1.00 0.00 C ATOM 115 C LEU A 415 -0.885 5.547 -2.813 1.00 0.00 C ATOM 116 O LEU A 415 -1.778 5.132 -3.552 1.00 0.00 O ATOM 117 CB LEU A 415 0.376 3.388 -2.588 1.00 0.00 C ATOM 118 CG LEU A 415 1.616 2.788 -1.895 1.00 0.00 C ATOM 119 CD1 LEU A 415 2.775 3.791 -1.923 1.00 0.00 C ATOM 120 CD2 LEU A 415 1.298 2.412 -0.436 1.00 0.00 C ATOM 0 H LEU A 415 -1.756 3.453 -1.002 1.00 0.00 H new ATOM 0 HA LEU A 415 0.686 5.132 -1.379 1.00 0.00 H new ATOM 0 HB2 LEU A 415 -0.406 2.631 -2.655 1.00 0.00 H new ATOM 0 HB3 LEU A 415 0.631 3.673 -3.609 1.00 0.00 H new ATOM 0 HG LEU A 415 1.903 1.887 -2.436 1.00 0.00 H new ATOM 0 HD11 LEU A 415 3.645 3.356 -1.431 1.00 0.00 H new ATOM 0 HD12 LEU A 415 3.025 4.030 -2.957 1.00 0.00 H new ATOM 0 HD13 LEU A 415 2.481 4.702 -1.401 1.00 0.00 H new ATOM 0 HD21 LEU A 415 2.187 1.991 0.033 1.00 0.00 H new ATOM 0 HD22 LEU A 415 0.987 3.303 0.110 1.00 0.00 H new ATOM 0 HD23 LEU A 415 0.494 1.676 -0.417 1.00 0.00 H new ATOM 132 N ASP A 416 -0.480 6.803 -2.825 1.00 0.00 N ATOM 133 CA ASP A 416 -1.088 7.840 -3.747 1.00 0.00 C ATOM 134 C ASP A 416 -0.836 7.478 -5.234 1.00 0.00 C ATOM 135 O ASP A 416 -1.613 7.861 -6.099 1.00 0.00 O ATOM 136 CB ASP A 416 -0.490 9.233 -3.427 1.00 0.00 C ATOM 137 CG ASP A 416 1.048 9.222 -3.563 1.00 0.00 C ATOM 138 OD1 ASP A 416 1.709 8.907 -2.584 1.00 0.00 O ATOM 139 OD2 ASP A 416 1.534 9.531 -4.638 1.00 0.00 O ATOM 0 H ASP A 416 0.261 7.163 -2.224 1.00 0.00 H new ATOM 0 HA ASP A 416 -2.166 7.861 -3.584 1.00 0.00 H new ATOM 0 HB2 ASP A 416 -0.913 9.977 -4.102 1.00 0.00 H new ATOM 0 HB3 ASP A 416 -0.767 9.527 -2.415 1.00 0.00 H new ATOM 144 N ASP A 417 0.232 6.734 -5.517 1.00 0.00 N ATOM 145 CA ASP A 417 0.571 6.308 -6.928 1.00 0.00 C ATOM 146 C ASP A 417 -0.566 5.453 -7.544 1.00 0.00 C ATOM 147 O ASP A 417 -0.717 5.420 -8.759 1.00 0.00 O ATOM 148 CB ASP A 417 1.874 5.471 -6.921 1.00 0.00 C ATOM 149 CG ASP A 417 2.995 6.198 -6.156 1.00 0.00 C ATOM 150 OD1 ASP A 417 3.716 6.961 -6.777 1.00 0.00 O ATOM 151 OD2 ASP A 417 3.114 5.969 -4.958 1.00 0.00 O ATOM 0 H ASP A 417 0.891 6.402 -4.813 1.00 0.00 H new ATOM 0 HA ASP A 417 0.700 7.209 -7.528 1.00 0.00 H new ATOM 0 HB2 ASP A 417 1.685 4.501 -6.460 1.00 0.00 H new ATOM 0 HB3 ASP A 417 2.193 5.280 -7.946 1.00 0.00 H new ATOM 156 N GLY A 418 -1.352 4.759 -6.718 1.00 0.00 N ATOM 157 CA GLY A 418 -2.474 3.891 -7.236 1.00 0.00 C ATOM 158 C GLY A 418 -2.559 2.572 -6.440 1.00 0.00 C ATOM 159 O GLY A 418 -3.633 2.008 -6.317 1.00 0.00 O ATOM 0 H GLY A 418 -1.256 4.763 -5.703 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -3.420 4.428 -7.161 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -2.314 3.674 -8.292 1.00 0.00 H new ATOM 163 N PHE A 419 -1.428 2.091 -5.903 1.00 0.00 N ATOM 164 CA PHE A 419 -1.368 0.815 -5.098 1.00 0.00 C ATOM 165 C PHE A 419 -1.464 -0.447 -5.976 1.00 0.00 C ATOM 166 O PHE A 419 -2.113 -0.468 -7.016 1.00 0.00 O ATOM 167 CB PHE A 419 -2.471 0.774 -4.020 1.00 0.00 C ATOM 168 CG PHE A 419 -2.069 -0.243 -2.983 1.00 0.00 C ATOM 169 CD1 PHE A 419 -0.974 0.019 -2.170 1.00 0.00 C ATOM 170 CD2 PHE A 419 -2.755 -1.457 -2.869 1.00 0.00 C ATOM 171 CE1 PHE A 419 -0.562 -0.913 -1.234 1.00 0.00 C ATOM 172 CE2 PHE A 419 -2.338 -2.403 -1.930 1.00 0.00 C ATOM 173 CZ PHE A 419 -1.240 -2.129 -1.108 1.00 0.00 C ATOM 0 H PHE A 419 -0.525 2.555 -6.001 1.00 0.00 H new ATOM 0 HA PHE A 419 -0.391 0.816 -4.614 1.00 0.00 H new ATOM 0 HB2 PHE A 419 -2.595 1.756 -3.563 1.00 0.00 H new ATOM 0 HB3 PHE A 419 -3.429 0.507 -4.465 1.00 0.00 H new ATOM 0 HD1 PHE A 419 -0.442 0.954 -2.269 1.00 0.00 H new ATOM 0 HD2 PHE A 419 -3.604 -1.662 -3.505 1.00 0.00 H new ATOM 0 HE1 PHE A 419 0.285 -0.701 -0.599 1.00 0.00 H new ATOM 0 HE2 PHE A 419 -2.862 -3.343 -1.839 1.00 0.00 H new ATOM 0 HZ PHE A 419 -0.917 -2.856 -0.377 1.00 0.00 H new ATOM 183 N ILE A 420 -0.802 -1.503 -5.523 1.00 0.00 N ATOM 184 CA ILE A 420 -0.792 -2.820 -6.249 1.00 0.00 C ATOM 185 C ILE A 420 -0.796 -3.957 -5.210 1.00 0.00 C ATOM 186 O ILE A 420 -1.710 -4.757 -5.181 1.00 0.00 O ATOM 187 CB ILE A 420 0.465 -2.981 -7.153 1.00 0.00 C ATOM 188 CG1 ILE A 420 1.136 -1.631 -7.479 1.00 0.00 C ATOM 189 CG2 ILE A 420 0.059 -3.662 -8.462 1.00 0.00 C ATOM 190 CD1 ILE A 420 2.063 -1.233 -6.322 1.00 0.00 C ATOM 0 H ILE A 420 -0.258 -1.500 -4.660 1.00 0.00 H new ATOM 0 HA ILE A 420 -1.675 -2.858 -6.887 1.00 0.00 H new ATOM 0 HB ILE A 420 1.187 -3.585 -6.603 1.00 0.00 H new ATOM 0 HG12 ILE A 420 1.705 -1.709 -8.406 1.00 0.00 H new ATOM 0 HG13 ILE A 420 0.378 -0.863 -7.634 1.00 0.00 H new ATOM 0 HG21 ILE A 420 0.936 -3.777 -9.099 1.00 0.00 H new ATOM 0 HG22 ILE A 420 -0.364 -4.643 -8.246 1.00 0.00 H new ATOM 0 HG23 ILE A 420 -0.684 -3.051 -8.975 1.00 0.00 H new ATOM 0 HD11 ILE A 420 2.539 -0.279 -6.549 1.00 0.00 H new ATOM 0 HD12 ILE A 420 1.481 -1.139 -5.405 1.00 0.00 H new ATOM 0 HD13 ILE A 420 2.828 -1.998 -6.189 1.00 0.00 H new ATOM 202 N CYS A 421 0.238 -4.009 -4.367 1.00 0.00 N ATOM 203 CA CYS A 421 0.380 -5.071 -3.297 1.00 0.00 C ATOM 204 C CYS A 421 1.707 -4.838 -2.530 1.00 0.00 C ATOM 205 O CYS A 421 2.769 -5.245 -2.985 1.00 0.00 O ATOM 206 CB CYS A 421 0.393 -6.479 -3.932 1.00 0.00 C ATOM 207 SG CYS A 421 0.095 -7.725 -2.647 1.00 0.00 S ATOM 0 H CYS A 421 1.006 -3.338 -4.383 1.00 0.00 H new ATOM 0 HA CYS A 421 -0.466 -5.005 -2.613 1.00 0.00 H new ATOM 0 HB2 CYS A 421 -0.372 -6.548 -4.705 1.00 0.00 H new ATOM 0 HB3 CYS A 421 1.352 -6.662 -4.416 1.00 0.00 H new ATOM 0 HG CYS A 421 0.104 -8.910 -3.181 1.00 0.00 H new ATOM 212 N THR A 422 1.634 -4.172 -1.376 1.00 0.00 N ATOM 213 CA THR A 422 2.855 -3.855 -0.520 1.00 0.00 C ATOM 214 C THR A 422 3.730 -2.789 -1.222 1.00 0.00 C ATOM 215 O THR A 422 4.163 -2.974 -2.352 1.00 0.00 O ATOM 216 CB THR A 422 3.699 -5.119 -0.224 1.00 0.00 C ATOM 217 OG1 THR A 422 2.849 -6.199 0.153 1.00 0.00 O ATOM 218 CG2 THR A 422 4.668 -4.826 0.924 1.00 0.00 C ATOM 0 H THR A 422 0.757 -3.828 -0.984 1.00 0.00 H new ATOM 0 HA THR A 422 2.497 -3.467 0.433 1.00 0.00 H new ATOM 0 HB THR A 422 4.253 -5.392 -1.122 1.00 0.00 H new ATOM 0 HG1 THR A 422 3.392 -6.994 0.336 1.00 0.00 H new ATOM 0 HG21 THR A 422 5.263 -5.715 1.134 1.00 0.00 H new ATOM 0 HG22 THR A 422 5.328 -4.006 0.643 1.00 0.00 H new ATOM 0 HG23 THR A 422 4.104 -4.549 1.814 1.00 0.00 H new ATOM 226 N ASP A 423 3.968 -1.671 -0.547 1.00 0.00 N ATOM 227 CA ASP A 423 4.787 -0.552 -1.142 1.00 0.00 C ATOM 228 C ASP A 423 5.564 0.217 -0.051 1.00 0.00 C ATOM 229 O ASP A 423 6.763 0.421 -0.175 1.00 0.00 O ATOM 230 CB ASP A 423 3.844 0.430 -1.861 1.00 0.00 C ATOM 231 CG ASP A 423 3.242 -0.201 -3.125 1.00 0.00 C ATOM 232 OD1 ASP A 423 3.891 -0.148 -4.153 1.00 0.00 O ATOM 233 OD2 ASP A 423 2.129 -0.708 -3.045 1.00 0.00 O ATOM 0 H ASP A 423 3.626 -1.489 0.396 1.00 0.00 H new ATOM 0 HA ASP A 423 5.504 -0.985 -1.839 1.00 0.00 H new ATOM 0 HB2 ASP A 423 3.043 0.730 -1.185 1.00 0.00 H new ATOM 0 HB3 ASP A 423 4.391 1.334 -2.128 1.00 0.00 H new ATOM 238 N ILE A 424 4.877 0.671 0.991 1.00 0.00 N ATOM 239 CA ILE A 424 5.544 1.466 2.095 1.00 0.00 C ATOM 240 C ILE A 424 6.181 0.543 3.166 1.00 0.00 C ATOM 241 O ILE A 424 7.163 0.925 3.787 1.00 0.00 O ATOM 242 CB ILE A 424 4.529 2.441 2.743 1.00 0.00 C ATOM 243 CG1 ILE A 424 3.310 1.685 3.307 1.00 0.00 C ATOM 244 CG2 ILE A 424 4.051 3.444 1.683 1.00 0.00 C ATOM 245 CD1 ILE A 424 2.770 2.416 4.538 1.00 0.00 C ATOM 0 H ILE A 424 3.876 0.523 1.123 1.00 0.00 H new ATOM 0 HA ILE A 424 6.351 2.045 1.646 1.00 0.00 H new ATOM 0 HB ILE A 424 5.024 2.958 3.565 1.00 0.00 H new ATOM 0 HG12 ILE A 424 2.533 1.611 2.547 1.00 0.00 H new ATOM 0 HG13 ILE A 424 3.593 0.667 3.573 1.00 0.00 H new ATOM 0 HG21 ILE A 424 3.336 4.134 2.131 1.00 0.00 H new ATOM 0 HG22 ILE A 424 4.905 4.004 1.301 1.00 0.00 H new ATOM 0 HG23 ILE A 424 3.573 2.907 0.864 1.00 0.00 H new ATOM 0 HD11 ILE A 424 1.908 1.877 4.932 1.00 0.00 H new ATOM 0 HD12 ILE A 424 3.547 2.467 5.301 1.00 0.00 H new ATOM 0 HD13 ILE A 424 2.470 3.426 4.259 1.00 0.00 H new ATOM 257 N ASP A 425 5.645 -0.657 3.366 1.00 0.00 N ATOM 258 CA ASP A 425 6.212 -1.619 4.372 1.00 0.00 C ATOM 259 C ASP A 425 6.808 -2.828 3.615 1.00 0.00 C ATOM 260 O ASP A 425 6.235 -3.917 3.582 1.00 0.00 O ATOM 261 CB ASP A 425 5.102 -2.056 5.353 1.00 0.00 C ATOM 262 CG ASP A 425 4.793 -0.925 6.346 1.00 0.00 C ATOM 263 OD1 ASP A 425 5.457 -0.861 7.369 1.00 0.00 O ATOM 264 OD2 ASP A 425 3.896 -0.148 6.070 1.00 0.00 O ATOM 0 H ASP A 425 4.829 -1.006 2.864 1.00 0.00 H new ATOM 0 HA ASP A 425 7.002 -1.146 4.955 1.00 0.00 H new ATOM 0 HB2 ASP A 425 4.201 -2.319 4.799 1.00 0.00 H new ATOM 0 HB3 ASP A 425 5.416 -2.949 5.894 1.00 0.00 H new