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 45:sc= 1.81 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 -4.596 -1.916 0.268 1.00 0.00 N ATOM 28 CA ALA A 409 -3.720 -1.400 1.376 1.00 0.00 C ATOM 29 C ALA A 409 -4.495 -1.451 2.724 1.00 0.00 C ATOM 30 O ALA A 409 -5.585 -0.898 2.822 1.00 0.00 O ATOM 31 CB ALA A 409 -3.283 0.039 1.053 1.00 0.00 C ATOM 0 HA ALA A 409 -2.831 -2.024 1.466 1.00 0.00 H new ATOM 0 HB1 ALA A 409 -2.648 0.415 1.855 1.00 0.00 H new ATOM 0 HB2 ALA A 409 -2.727 0.049 0.115 1.00 0.00 H new ATOM 0 HB3 ALA A 409 -4.164 0.674 0.959 1.00 0.00 H new ATOM 37 N PRO A 410 -3.911 -2.124 3.728 1.00 0.00 N ATOM 38 CA PRO A 410 -4.529 -2.273 5.087 1.00 0.00 C ATOM 39 C PRO A 410 -4.549 -0.948 5.898 1.00 0.00 C ATOM 40 O PRO A 410 -4.140 0.102 5.417 1.00 0.00 O ATOM 41 CB PRO A 410 -3.644 -3.333 5.765 1.00 0.00 C ATOM 42 CG PRO A 410 -2.293 -3.325 5.017 1.00 0.00 C ATOM 43 CD PRO A 410 -2.587 -2.796 3.607 1.00 0.00 C ATOM 0 HA PRO A 410 -5.580 -2.557 5.026 1.00 0.00 H new ATOM 0 HB2 PRO A 410 -3.503 -3.102 6.821 1.00 0.00 H new ATOM 0 HB3 PRO A 410 -4.110 -4.317 5.713 1.00 0.00 H new ATOM 0 HG2 PRO A 410 -1.569 -2.690 5.528 1.00 0.00 H new ATOM 0 HG3 PRO A 410 -1.865 -4.327 4.976 1.00 0.00 H new ATOM 0 HD2 PRO A 410 -1.817 -2.099 3.276 1.00 0.00 H new ATOM 0 HD3 PRO A 410 -2.618 -3.606 2.878 1.00 0.00 H new ATOM 51 N GLU A 411 -5.047 -1.016 7.132 1.00 0.00 N ATOM 52 CA GLU A 411 -5.142 0.196 8.039 1.00 0.00 C ATOM 53 C GLU A 411 -3.754 0.840 8.221 1.00 0.00 C ATOM 54 O GLU A 411 -2.786 0.168 8.569 1.00 0.00 O ATOM 55 CB GLU A 411 -5.701 -0.227 9.404 1.00 0.00 C ATOM 56 CG GLU A 411 -7.188 -0.613 9.264 1.00 0.00 C ATOM 57 CD GLU A 411 -7.353 -2.138 9.377 1.00 0.00 C ATOM 58 OE1 GLU A 411 -7.218 -2.811 8.363 1.00 0.00 O ATOM 59 OE2 GLU A 411 -7.614 -2.609 10.473 1.00 0.00 O ATOM 0 H GLU A 411 -5.396 -1.877 7.552 1.00 0.00 H new ATOM 0 HA GLU A 411 -5.809 0.927 7.583 1.00 0.00 H new ATOM 0 HB2 GLU A 411 -5.132 -1.071 9.794 1.00 0.00 H new ATOM 0 HB3 GLU A 411 -5.593 0.588 10.120 1.00 0.00 H new ATOM 0 HG2 GLU A 411 -7.774 -0.118 10.038 1.00 0.00 H new ATOM 0 HG3 GLU A 411 -7.572 -0.268 8.304 1.00 0.00 H new ATOM 66 N GLY A 412 -3.649 2.134 7.935 1.00 0.00 N ATOM 67 CA GLY A 412 -2.327 2.859 8.022 1.00 0.00 C ATOM 68 C GLY A 412 -1.663 2.870 6.626 1.00 0.00 C ATOM 69 O GLY A 412 -1.055 3.853 6.233 1.00 0.00 O ATOM 0 H GLY A 412 -4.432 2.719 7.643 1.00 0.00 H new ATOM 0 HA2 GLY A 412 -2.480 3.879 8.374 1.00 0.00 H new ATOM 0 HA3 GLY A 412 -1.675 2.367 8.744 1.00 0.00 H new ATOM 73 N TYR A 413 -1.806 1.775 5.885 1.00 0.00 N ATOM 74 CA TYR A 413 -1.239 1.645 4.502 1.00 0.00 C ATOM 75 C TYR A 413 -2.063 2.492 3.510 1.00 0.00 C ATOM 76 O TYR A 413 -3.291 2.487 3.553 1.00 0.00 O ATOM 77 CB TYR A 413 -1.339 0.183 4.070 1.00 0.00 C ATOM 78 CG TYR A 413 -0.020 -0.306 3.547 1.00 0.00 C ATOM 79 CD1 TYR A 413 0.887 -0.889 4.423 1.00 0.00 C ATOM 80 CD2 TYR A 413 0.275 -0.213 2.187 1.00 0.00 C ATOM 81 CE1 TYR A 413 2.098 -1.385 3.945 1.00 0.00 C ATOM 82 CE2 TYR A 413 1.486 -0.700 1.703 1.00 0.00 C ATOM 83 CZ TYR A 413 2.402 -1.293 2.583 1.00 0.00 C ATOM 84 OH TYR A 413 3.599 -1.784 2.102 1.00 0.00 O ATOM 0 H TYR A 413 -2.310 0.947 6.202 1.00 0.00 H new ATOM 0 HA TYR A 413 -0.204 1.985 4.506 1.00 0.00 H new ATOM 0 HB2 TYR A 413 -1.651 -0.431 4.915 1.00 0.00 H new ATOM 0 HB3 TYR A 413 -2.103 0.077 3.300 1.00 0.00 H new ATOM 0 HD1 TYR A 413 0.653 -0.958 5.475 1.00 0.00 H new ATOM 0 HD2 TYR A 413 -0.436 0.237 1.510 1.00 0.00 H new ATOM 0 HE1 TYR A 413 2.802 -1.840 4.626 1.00 0.00 H new ATOM 0 HE2 TYR A 413 1.719 -0.621 0.651 1.00 0.00 H new ATOM 0 HH TYR A 413 3.770 -2.667 2.491 1.00 0.00 H new ATOM 94 N ILE A 414 -1.393 3.194 2.613 1.00 0.00 N ATOM 95 CA ILE A 414 -2.108 4.043 1.584 1.00 0.00 C ATOM 96 C ILE A 414 -1.101 4.619 0.558 1.00 0.00 C ATOM 97 O ILE A 414 -0.336 5.529 0.863 1.00 0.00 O ATOM 98 CB ILE A 414 -2.923 5.186 2.283 1.00 0.00 C ATOM 99 CG1 ILE A 414 -3.417 6.232 1.258 1.00 0.00 C ATOM 100 CG2 ILE A 414 -2.071 5.904 3.343 1.00 0.00 C ATOM 101 CD1 ILE A 414 -4.373 5.587 0.249 1.00 0.00 C ATOM 0 H ILE A 414 -0.375 3.216 2.548 1.00 0.00 H new ATOM 0 HA ILE A 414 -2.813 3.412 1.043 1.00 0.00 H new ATOM 0 HB ILE A 414 -3.781 4.714 2.761 1.00 0.00 H new ATOM 0 HG12 ILE A 414 -3.922 7.047 1.776 1.00 0.00 H new ATOM 0 HG13 ILE A 414 -2.566 6.667 0.734 1.00 0.00 H new ATOM 0 HG21 ILE A 414 -2.661 6.692 3.812 1.00 0.00 H new ATOM 0 HG22 ILE A 414 -1.754 5.188 4.101 1.00 0.00 H new ATOM 0 HG23 ILE A 414 -1.193 6.342 2.868 1.00 0.00 H new ATOM 0 HD11 ILE A 414 -4.710 6.339 -0.465 1.00 0.00 H new ATOM 0 HD12 ILE A 414 -3.856 4.788 -0.283 1.00 0.00 H new ATOM 0 HD13 ILE A 414 -5.234 5.175 0.776 1.00 0.00 H new ATOM 113 N LEU A 415 -1.116 4.093 -0.664 1.00 0.00 N ATOM 114 CA LEU A 415 -0.196 4.607 -1.738 1.00 0.00 C ATOM 115 C LEU A 415 -0.993 5.518 -2.691 1.00 0.00 C ATOM 116 O LEU A 415 -1.847 5.058 -3.451 1.00 0.00 O ATOM 117 CB LEU A 415 0.424 3.452 -2.538 1.00 0.00 C ATOM 118 CG LEU A 415 1.711 2.920 -1.873 1.00 0.00 C ATOM 119 CD1 LEU A 415 2.803 3.996 -1.898 1.00 0.00 C ATOM 120 CD2 LEU A 415 1.443 2.496 -0.419 1.00 0.00 C ATOM 0 H LEU A 415 -1.728 3.331 -0.955 1.00 0.00 H new ATOM 0 HA LEU A 415 0.611 5.166 -1.264 1.00 0.00 H new ATOM 0 HB2 LEU A 415 -0.300 2.642 -2.628 1.00 0.00 H new ATOM 0 HB3 LEU A 415 0.651 3.791 -3.549 1.00 0.00 H new ATOM 0 HG LEU A 415 2.046 2.049 -2.436 1.00 0.00 H new ATOM 0 HD11 LEU A 415 3.706 3.609 -1.426 1.00 0.00 H new ATOM 0 HD12 LEU A 415 3.021 4.269 -2.930 1.00 0.00 H new ATOM 0 HD13 LEU A 415 2.459 4.876 -1.355 1.00 0.00 H new ATOM 0 HD21 LEU A 415 2.365 2.125 0.028 1.00 0.00 H new ATOM 0 HD22 LEU A 415 1.084 3.354 0.150 1.00 0.00 H new ATOM 0 HD23 LEU A 415 0.689 1.709 -0.403 1.00 0.00 H new ATOM 132 N ASP A 416 -0.694 6.803 -2.653 1.00 0.00 N ATOM 133 CA ASP A 416 -1.385 7.817 -3.541 1.00 0.00 C ATOM 134 C ASP A 416 -1.099 7.532 -5.039 1.00 0.00 C ATOM 135 O ASP A 416 -1.901 7.885 -5.894 1.00 0.00 O ATOM 136 CB ASP A 416 -0.913 9.243 -3.169 1.00 0.00 C ATOM 137 CG ASP A 416 0.620 9.373 -3.295 1.00 0.00 C ATOM 138 OD1 ASP A 416 1.303 9.083 -2.324 1.00 0.00 O ATOM 139 OD2 ASP A 416 1.080 9.764 -4.356 1.00 0.00 O ATOM 0 H ASP A 416 0.012 7.202 -2.034 1.00 0.00 H new ATOM 0 HA ASP A 416 -2.461 7.739 -3.383 1.00 0.00 H new ATOM 0 HB2 ASP A 416 -1.397 9.971 -3.820 1.00 0.00 H new ATOM 0 HB3 ASP A 416 -1.218 9.475 -2.149 1.00 0.00 H new ATOM 144 N ASP A 417 0.025 6.884 -5.343 1.00 0.00 N ATOM 145 CA ASP A 417 0.400 6.538 -6.766 1.00 0.00 C ATOM 146 C ASP A 417 -0.672 5.625 -7.420 1.00 0.00 C ATOM 147 O ASP A 417 -0.822 5.630 -8.635 1.00 0.00 O ATOM 148 CB ASP A 417 1.761 5.800 -6.785 1.00 0.00 C ATOM 149 CG ASP A 417 2.825 6.582 -5.991 1.00 0.00 C ATOM 150 OD1 ASP A 417 3.486 7.419 -6.583 1.00 0.00 O ATOM 151 OD2 ASP A 417 2.963 6.315 -4.804 1.00 0.00 O ATOM 0 H ASP A 417 0.705 6.578 -4.647 1.00 0.00 H new ATOM 0 HA ASP A 417 0.466 7.468 -7.331 1.00 0.00 H new ATOM 0 HB2 ASP A 417 1.644 4.803 -6.359 1.00 0.00 H new ATOM 0 HB3 ASP A 417 2.094 5.670 -7.815 1.00 0.00 H new ATOM 156 N GLY A 418 -1.405 4.844 -6.622 1.00 0.00 N ATOM 157 CA GLY A 418 -2.462 3.919 -7.176 1.00 0.00 C ATOM 158 C GLY A 418 -2.524 2.613 -6.360 1.00 0.00 C ATOM 159 O GLY A 418 -3.591 2.040 -6.215 1.00 0.00 O ATOM 0 H GLY A 418 -1.308 4.815 -5.607 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -3.433 4.414 -7.154 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -2.243 3.692 -8.219 1.00 0.00 H new ATOM 163 N PHE A 419 -1.384 2.152 -5.831 1.00 0.00 N ATOM 164 CA PHE A 419 -1.303 0.890 -5.007 1.00 0.00 C ATOM 165 C PHE A 419 -1.457 -0.388 -5.861 1.00 0.00 C ATOM 166 O PHE A 419 -2.151 -0.415 -6.869 1.00 0.00 O ATOM 167 CB PHE A 419 -2.361 0.885 -3.885 1.00 0.00 C ATOM 168 CG PHE A 419 -1.964 -0.165 -2.883 1.00 0.00 C ATOM 169 CD1 PHE A 419 -0.836 0.045 -2.102 1.00 0.00 C ATOM 170 CD2 PHE A 419 -2.683 -1.360 -2.771 1.00 0.00 C ATOM 171 CE1 PHE A 419 -0.422 -0.920 -1.201 1.00 0.00 C ATOM 172 CE2 PHE A 419 -2.266 -2.339 -1.868 1.00 0.00 C ATOM 173 CZ PHE A 419 -1.135 -2.119 -1.078 1.00 0.00 C ATOM 0 H PHE A 419 -0.486 2.622 -5.947 1.00 0.00 H new ATOM 0 HA PHE A 419 -0.306 0.883 -4.566 1.00 0.00 H new ATOM 0 HB2 PHE A 419 -2.418 1.864 -3.410 1.00 0.00 H new ATOM 0 HB3 PHE A 419 -3.349 0.670 -4.292 1.00 0.00 H new ATOM 0 HD1 PHE A 419 -0.279 0.965 -2.198 1.00 0.00 H new ATOM 0 HD2 PHE A 419 -3.558 -1.524 -3.382 1.00 0.00 H new ATOM 0 HE1 PHE A 419 0.453 -0.748 -0.591 1.00 0.00 H new ATOM 0 HE2 PHE A 419 -2.816 -3.264 -1.780 1.00 0.00 H new ATOM 0 HZ PHE A 419 -0.811 -2.872 -0.374 1.00 0.00 H new ATOM 183 N ILE A 420 -0.797 -1.451 -5.418 1.00 0.00 N ATOM 184 CA ILE A 420 -0.850 -2.781 -6.121 1.00 0.00 C ATOM 185 C ILE A 420 -0.855 -3.902 -5.068 1.00 0.00 C ATOM 186 O ILE A 420 -1.802 -4.664 -4.983 1.00 0.00 O ATOM 187 CB ILE A 420 0.376 -3.005 -7.051 1.00 0.00 C ATOM 188 CG1 ILE A 420 1.043 -1.682 -7.475 1.00 0.00 C ATOM 189 CG2 ILE A 420 -0.075 -3.771 -8.293 1.00 0.00 C ATOM 190 CD1 ILE A 420 2.059 -1.271 -6.400 1.00 0.00 C ATOM 0 H ILE A 420 -0.214 -1.445 -4.581 1.00 0.00 H new ATOM 0 HA ILE A 420 -1.753 -2.793 -6.731 1.00 0.00 H new ATOM 0 HB ILE A 420 1.118 -3.576 -6.492 1.00 0.00 H new ATOM 0 HG12 ILE A 420 1.540 -1.802 -8.438 1.00 0.00 H new ATOM 0 HG13 ILE A 420 0.290 -0.903 -7.600 1.00 0.00 H new ATOM 0 HG21 ILE A 420 0.779 -3.932 -8.951 1.00 0.00 H new ATOM 0 HG22 ILE A 420 -0.491 -4.734 -7.996 1.00 0.00 H new ATOM 0 HG23 ILE A 420 -0.835 -3.194 -8.820 1.00 0.00 H new ATOM 0 HD11 ILE A 420 2.537 -0.335 -6.690 1.00 0.00 H new ATOM 0 HD12 ILE A 420 1.546 -1.136 -5.447 1.00 0.00 H new ATOM 0 HD13 ILE A 420 2.816 -2.049 -6.298 1.00 0.00 H new ATOM 202 N CYS A 421 0.220 -3.994 -4.286 1.00 0.00 N ATOM 203 CA CYS A 421 0.374 -5.054 -3.222 1.00 0.00 C ATOM 204 C CYS A 421 1.733 -4.843 -2.508 1.00 0.00 C ATOM 205 O CYS A 421 2.770 -5.263 -3.006 1.00 0.00 O ATOM 206 CB CYS A 421 0.337 -6.452 -3.875 1.00 0.00 C ATOM 207 SG CYS A 421 0.154 -7.729 -2.603 1.00 0.00 S ATOM 0 H CYS A 421 1.014 -3.357 -4.350 1.00 0.00 H new ATOM 0 HA CYS A 421 -0.439 -4.981 -2.500 1.00 0.00 H new ATOM 0 HB2 CYS A 421 -0.491 -6.510 -4.581 1.00 0.00 H new ATOM 0 HB3 CYS A 421 1.252 -6.621 -4.442 1.00 0.00 H new ATOM 0 HG CYS A 421 0.122 -8.901 -3.166 1.00 0.00 H new ATOM 212 N THR A 422 1.714 -4.171 -1.358 1.00 0.00 N ATOM 213 CA THR A 422 2.971 -3.863 -0.557 1.00 0.00 C ATOM 214 C THR A 422 3.815 -2.803 -1.301 1.00 0.00 C ATOM 215 O THR A 422 4.204 -2.994 -2.446 1.00 0.00 O ATOM 216 CB THR A 422 3.820 -5.130 -0.295 1.00 0.00 C ATOM 217 OG1 THR A 422 2.984 -6.205 0.124 1.00 0.00 O ATOM 218 CG2 THR A 422 4.838 -4.836 0.808 1.00 0.00 C ATOM 0 H THR A 422 0.858 -3.815 -0.932 1.00 0.00 H new ATOM 0 HA THR A 422 2.660 -3.475 0.413 1.00 0.00 H new ATOM 0 HB THR A 422 4.332 -5.409 -1.216 1.00 0.00 H new ATOM 0 HG1 THR A 422 3.532 -7.002 0.285 1.00 0.00 H new ATOM 0 HG21 THR A 422 5.438 -5.726 0.996 1.00 0.00 H new ATOM 0 HG22 THR A 422 5.488 -4.019 0.495 1.00 0.00 H new ATOM 0 HG23 THR A 422 4.314 -4.553 1.721 1.00 0.00 H new ATOM 226 N ASP A 423 4.074 -1.680 -0.647 1.00 0.00 N ATOM 227 CA ASP A 423 4.862 -0.564 -1.276 1.00 0.00 C ATOM 228 C ASP A 423 5.723 0.168 -0.225 1.00 0.00 C ATOM 229 O ASP A 423 6.927 0.301 -0.390 1.00 0.00 O ATOM 230 CB ASP A 423 3.878 0.441 -1.909 1.00 0.00 C ATOM 231 CG ASP A 423 3.245 -0.130 -3.186 1.00 0.00 C ATOM 232 OD1 ASP A 423 3.832 0.040 -4.239 1.00 0.00 O ATOM 233 OD2 ASP A 423 2.169 -0.710 -3.090 1.00 0.00 O ATOM 0 H ASP A 423 3.766 -1.493 0.307 1.00 0.00 H new ATOM 0 HA ASP A 423 5.525 -0.985 -2.032 1.00 0.00 H new ATOM 0 HB2 ASP A 423 3.096 0.689 -1.192 1.00 0.00 H new ATOM 0 HB3 ASP A 423 4.401 1.368 -2.143 1.00 0.00 H new ATOM 238 N ILE A 424 5.097 0.670 0.834 1.00 0.00 N ATOM 239 CA ILE A 424 5.837 1.441 1.908 1.00 0.00 C ATOM 240 C ILE A 424 6.541 0.503 2.922 1.00 0.00 C ATOM 241 O ILE A 424 7.565 0.874 3.480 1.00 0.00 O ATOM 242 CB ILE A 424 4.859 2.399 2.636 1.00 0.00 C ATOM 243 CG1 ILE A 424 3.693 1.621 3.280 1.00 0.00 C ATOM 244 CG2 ILE A 424 4.292 3.402 1.621 1.00 0.00 C ATOM 245 CD1 ILE A 424 3.183 2.369 4.515 1.00 0.00 C ATOM 0 H ILE A 424 4.095 0.576 0.999 1.00 0.00 H new ATOM 0 HA ILE A 424 6.619 2.024 1.421 1.00 0.00 H new ATOM 0 HB ILE A 424 5.405 2.917 3.424 1.00 0.00 H new ATOM 0 HG12 ILE A 424 2.885 1.499 2.559 1.00 0.00 H new ATOM 0 HG13 ILE A 424 4.023 0.621 3.561 1.00 0.00 H new ATOM 0 HG21 ILE A 424 3.603 4.080 2.125 1.00 0.00 H new ATOM 0 HG22 ILE A 424 5.108 3.975 1.181 1.00 0.00 H new ATOM 0 HG23 ILE A 424 3.762 2.864 0.835 1.00 0.00 H new ATOM 0 HD11 ILE A 424 2.360 1.813 4.963 1.00 0.00 H new ATOM 0 HD12 ILE A 424 3.991 2.468 5.240 1.00 0.00 H new ATOM 0 HD13 ILE A 424 2.834 3.359 4.222 1.00 0.00 H new ATOM 257 N ASP A 425 6.010 -0.693 3.150 1.00 0.00 N ATOM 258 CA ASP A 425 6.635 -1.663 4.114 1.00 0.00 C ATOM 259 C ASP A 425 7.364 -2.767 3.310 1.00 0.00 C ATOM 260 O ASP A 425 6.944 -3.923 3.267 1.00 0.00 O ATOM 261 CB ASP A 425 5.532 -2.248 5.026 1.00 0.00 C ATOM 262 CG ASP A 425 5.191 -1.250 6.146 1.00 0.00 C ATOM 263 OD1 ASP A 425 4.369 -0.378 5.913 1.00 0.00 O ATOM 264 OD2 ASP A 425 5.756 -1.380 7.219 1.00 0.00 O ATOM 0 H ASP A 425 5.161 -1.034 2.700 1.00 0.00 H new ATOM 0 HA ASP A 425 7.368 -1.166 4.749 1.00 0.00 H new ATOM 0 HB2 ASP A 425 4.640 -2.466 4.438 1.00 0.00 H new ATOM 0 HB3 ASP A 425 5.868 -3.191 5.458 1.00 0.00 H new