USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -113:sc= 1.21 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.309 -16.004 -3.279 1.00 0.00 N ATOM 54 CA GLY A 6 1.467 -14.771 -3.402 1.00 0.00 C ATOM 55 C GLY A 6 1.558 -13.991 -2.082 1.00 0.00 C ATOM 56 O GLY A 6 1.492 -12.778 -2.048 1.00 0.00 O ATOM 0 HA2 GLY A 6 1.814 -14.155 -4.232 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.432 -15.038 -3.615 1.00 0.00 H new ATOM 60 N ALA A 7 1.704 -14.706 -0.998 1.00 0.00 N ATOM 61 CA ALA A 7 1.802 -14.082 0.357 1.00 0.00 C ATOM 62 C ALA A 7 3.049 -13.197 0.461 1.00 0.00 C ATOM 63 O ALA A 7 3.078 -12.225 1.190 1.00 0.00 O ATOM 64 CB ALA A 7 1.965 -15.220 1.372 1.00 0.00 C ATOM 0 H ALA A 7 1.761 -15.724 -0.995 1.00 0.00 H new ATOM 0 HA ALA A 7 0.914 -13.477 0.541 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.040 -14.804 2.377 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.101 -15.883 1.318 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.870 -15.784 1.144 1.00 0.00 H new ATOM 70 N LEU A 8 4.086 -13.543 -0.254 1.00 0.00 N ATOM 71 CA LEU A 8 5.354 -12.758 -0.207 1.00 0.00 C ATOM 72 C LEU A 8 5.207 -11.471 -1.022 1.00 0.00 C ATOM 73 O LEU A 8 5.532 -10.399 -0.549 1.00 0.00 O ATOM 74 CB LEU A 8 6.490 -13.628 -0.779 1.00 0.00 C ATOM 75 CG LEU A 8 7.799 -12.825 -0.946 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.169 -12.105 0.367 1.00 0.00 C ATOM 77 CD2 LEU A 8 8.926 -13.790 -1.339 1.00 0.00 C ATOM 0 H LEU A 8 4.108 -14.349 -0.878 1.00 0.00 H new ATOM 0 HA LEU A 8 5.584 -12.483 0.822 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.666 -14.477 -0.118 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.187 -14.033 -1.744 1.00 0.00 H new ATOM 0 HG LEU A 8 7.659 -12.073 -1.722 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.094 -11.546 0.227 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.368 -11.419 0.644 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.306 -12.841 1.159 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.856 -13.234 -1.460 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.051 -14.541 -0.559 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.673 -14.282 -2.278 1.00 0.00 H new ATOM 89 N PHE A 9 4.682 -11.548 -2.224 1.00 0.00 N ATOM 90 CA PHE A 9 4.501 -10.274 -2.986 1.00 0.00 C ATOM 91 C PHE A 9 3.490 -9.419 -2.201 1.00 0.00 C ATOM 92 O PHE A 9 3.704 -8.240 -2.013 1.00 0.00 O ATOM 93 CB PHE A 9 3.976 -10.524 -4.420 1.00 0.00 C ATOM 94 CG PHE A 9 4.296 -9.347 -5.330 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.631 -9.057 -5.639 1.00 0.00 C ATOM 96 CD2 PHE A 9 3.268 -8.557 -5.875 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.940 -7.986 -6.486 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.580 -7.485 -6.720 1.00 0.00 C ATOM 99 CZ PHE A 9 4.916 -7.201 -7.026 1.00 0.00 C ATOM 0 H PHE A 9 4.382 -12.402 -2.694 1.00 0.00 H new ATOM 0 HA PHE A 9 5.462 -9.771 -3.088 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.425 -11.432 -4.822 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.898 -10.686 -4.394 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.424 -9.661 -5.223 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.237 -8.777 -5.642 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.970 -7.766 -6.723 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.790 -6.877 -7.136 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.156 -6.375 -7.679 1.00 0.00 H new ATOM 109 N LEU A 10 2.393 -9.971 -1.753 1.00 0.00 N ATOM 110 CA LEU A 10 1.393 -9.139 -1.015 1.00 0.00 C ATOM 111 C LEU A 10 2.052 -8.451 0.188 1.00 0.00 C ATOM 112 O LEU A 10 1.817 -7.290 0.456 1.00 0.00 O ATOM 113 CB LEU A 10 0.241 -10.050 -0.548 1.00 0.00 C ATOM 114 CG LEU A 10 -0.754 -9.290 0.359 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.250 -8.003 -0.327 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.948 -10.209 0.656 1.00 0.00 C ATOM 0 H LEU A 10 2.146 -10.954 -1.864 1.00 0.00 H new ATOM 0 HA LEU A 10 1.004 -8.363 -1.674 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.286 -10.445 -1.416 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.648 -10.904 -0.007 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.251 -9.009 1.284 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.949 -7.486 0.331 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.401 -7.353 -0.538 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.752 -8.258 -1.260 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.659 -9.686 1.296 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.436 -10.486 -0.279 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.598 -11.108 1.162 1.00 0.00 H new ATOM 128 N GLY A 11 2.857 -9.162 0.924 1.00 0.00 N ATOM 129 CA GLY A 11 3.510 -8.558 2.123 1.00 0.00 C ATOM 130 C GLY A 11 4.230 -7.252 1.761 1.00 0.00 C ATOM 131 O GLY A 11 4.107 -6.267 2.464 1.00 0.00 O ATOM 0 H GLY A 11 3.093 -10.139 0.749 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.760 -8.363 2.890 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.223 -9.265 2.547 1.00 0.00 H new ATOM 135 N PHE A 12 4.987 -7.216 0.693 1.00 0.00 N ATOM 136 CA PHE A 12 5.721 -5.960 0.314 1.00 0.00 C ATOM 137 C PHE A 12 4.873 -5.052 -0.593 1.00 0.00 C ATOM 138 O PHE A 12 4.960 -3.842 -0.509 1.00 0.00 O ATOM 139 CB PHE A 12 7.023 -6.319 -0.425 1.00 0.00 C ATOM 140 CG PHE A 12 8.011 -6.937 0.549 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.873 -8.280 0.924 1.00 0.00 C ATOM 142 CD2 PHE A 12 9.061 -6.169 1.078 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.781 -8.851 1.824 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.967 -6.744 1.977 1.00 0.00 C ATOM 145 CZ PHE A 12 9.827 -8.085 2.351 1.00 0.00 C ATOM 0 H PHE A 12 5.131 -8.004 0.062 1.00 0.00 H new ATOM 0 HA PHE A 12 5.940 -5.421 1.236 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.812 -7.017 -1.235 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.454 -5.426 -0.877 1.00 0.00 H new ATOM 0 HD1 PHE A 12 7.067 -8.874 0.519 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.170 -5.134 0.791 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.674 -9.886 2.113 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.774 -6.152 2.382 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.525 -8.528 3.045 1.00 0.00 H new ATOM 155 N LEU A 13 4.058 -5.603 -1.454 1.00 0.00 N ATOM 156 CA LEU A 13 3.224 -4.735 -2.344 1.00 0.00 C ATOM 157 C LEU A 13 2.216 -3.956 -1.478 1.00 0.00 C ATOM 158 O LEU A 13 1.681 -2.945 -1.880 1.00 0.00 O ATOM 159 CB LEU A 13 2.495 -5.626 -3.390 1.00 0.00 C ATOM 160 CG LEU A 13 2.346 -4.914 -4.762 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.591 -3.584 -4.600 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.734 -4.667 -5.423 1.00 0.00 C ATOM 0 H LEU A 13 3.933 -6.607 -1.581 1.00 0.00 H new ATOM 0 HA LEU A 13 3.849 -4.020 -2.879 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.049 -6.555 -3.523 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.508 -5.894 -3.012 1.00 0.00 H new ATOM 0 HG LEU A 13 1.770 -5.569 -5.416 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.496 -3.099 -5.571 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.599 -3.776 -4.192 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.142 -2.933 -3.922 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.597 -4.167 -6.382 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.341 -4.040 -4.771 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.237 -5.621 -5.580 1.00 0.00 H new ATOM 174 N GLY A 14 1.961 -4.422 -0.283 1.00 0.00 N ATOM 175 CA GLY A 14 0.995 -3.717 0.608 1.00 0.00 C ATOM 176 C GLY A 14 1.622 -2.420 1.125 1.00 0.00 C ATOM 177 O GLY A 14 0.968 -1.401 1.238 1.00 0.00 O ATOM 0 H GLY A 14 2.381 -5.262 0.114 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.077 -3.497 0.063 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.722 -4.359 1.445 1.00 0.00 H new ATOM 181 N ALA A 15 2.883 -2.458 1.452 1.00 0.00 N ATOM 182 CA ALA A 15 3.599 -1.263 1.982 1.00 0.00 C ATOM 183 C ALA A 15 3.484 -0.103 0.988 1.00 0.00 C ATOM 184 O ALA A 15 3.492 1.053 1.358 1.00 0.00 O ATOM 185 CB ALA A 15 5.068 -1.659 2.135 1.00 0.00 C ATOM 0 H ALA A 15 3.464 -3.292 1.372 1.00 0.00 H new ATOM 0 HA ALA A 15 3.173 -0.944 2.933 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.635 -0.812 2.522 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.149 -2.497 2.828 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.469 -1.951 1.164 1.00 0.00 H new ATOM 191 N ALA A 16 3.417 -0.411 -0.278 1.00 0.00 N ATOM 192 CA ALA A 16 3.348 0.640 -1.331 1.00 0.00 C ATOM 193 C ALA A 16 2.089 1.495 -1.183 1.00 0.00 C ATOM 194 O ALA A 16 2.155 2.709 -1.194 1.00 0.00 O ATOM 195 CB ALA A 16 3.368 -0.070 -2.688 1.00 0.00 C ATOM 0 H ALA A 16 3.407 -1.367 -0.633 1.00 0.00 H new ATOM 0 HA ALA A 16 4.197 1.318 -1.240 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.319 0.670 -3.487 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.288 -0.646 -2.784 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.511 -0.740 -2.761 1.00 0.00 H new ATOM 201 N GLY A 17 0.939 0.889 -1.069 1.00 0.00 N ATOM 202 CA GLY A 17 -0.313 1.690 -0.946 1.00 0.00 C ATOM 203 C GLY A 17 -0.356 2.466 0.371 1.00 0.00 C ATOM 204 O GLY A 17 -0.836 3.579 0.452 1.00 0.00 O ATOM 0 H GLY A 17 0.812 -0.123 -1.056 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.384 2.386 -1.782 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.177 1.028 -1.008 1.00 0.00 H new ATOM 208 N SER A 18 0.106 1.830 1.412 1.00 0.00 N ATOM 209 CA SER A 18 0.077 2.426 2.781 1.00 0.00 C ATOM 210 C SER A 18 1.070 3.581 2.942 1.00 0.00 C ATOM 211 O SER A 18 0.913 4.451 3.775 1.00 0.00 O ATOM 212 CB SER A 18 0.495 1.325 3.753 1.00 0.00 C ATOM 213 OG SER A 18 0.444 1.828 5.081 1.00 0.00 O ATOM 0 H SER A 18 0.514 0.896 1.371 1.00 0.00 H new ATOM 0 HA SER A 18 -0.924 2.815 2.967 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.166 0.464 3.652 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.503 0.982 3.520 1.00 0.00 H new ATOM 0 HG SER A 18 0.710 1.124 5.708 1.00 0.00 H new ATOM 219 N THR A 19 2.093 3.576 2.130 1.00 0.00 N ATOM 220 CA THR A 19 3.141 4.645 2.174 1.00 0.00 C ATOM 221 C THR A 19 2.721 5.794 1.253 1.00 0.00 C ATOM 222 O THR A 19 2.920 6.953 1.553 1.00 0.00 O ATOM 223 CB THR A 19 4.464 4.024 1.695 1.00 0.00 C ATOM 224 OG1 THR A 19 4.223 3.259 0.521 1.00 0.00 O ATOM 225 CG2 THR A 19 5.045 3.113 2.785 1.00 0.00 C ATOM 0 H THR A 19 2.252 2.860 1.421 1.00 0.00 H new ATOM 0 HA THR A 19 3.263 5.038 3.183 1.00 0.00 H new ATOM 0 HB THR A 19 5.177 4.820 1.481 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.367 2.309 0.714 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.982 2.679 2.435 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.230 3.697 3.687 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.336 2.315 3.008 1.00 0.00 H new ATOM 233 N MET A 20 2.150 5.469 0.123 1.00 0.00 N ATOM 234 CA MET A 20 1.716 6.511 -0.856 1.00 0.00 C ATOM 235 C MET A 20 0.405 7.152 -0.391 1.00 0.00 C ATOM 236 O MET A 20 -0.258 7.843 -1.138 1.00 0.00 O ATOM 237 CB MET A 20 1.519 5.833 -2.214 1.00 0.00 C ATOM 238 CG MET A 20 2.857 5.274 -2.715 1.00 0.00 C ATOM 239 SD MET A 20 3.947 6.641 -3.182 1.00 0.00 S ATOM 240 CE MET A 20 5.503 5.719 -3.125 1.00 0.00 C ATOM 0 H MET A 20 1.963 4.510 -0.168 1.00 0.00 H new ATOM 0 HA MET A 20 2.470 7.295 -0.934 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.788 5.029 -2.127 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.121 6.548 -2.934 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.325 4.671 -1.937 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.692 4.618 -3.570 1.00 0.00 H new ATOM 0 HE1 MET A 20 6.328 6.382 -3.385 1.00 0.00 H new ATOM 0 HE2 MET A 20 5.656 5.325 -2.120 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.463 4.894 -3.836 1.00 0.00 H new