USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 87 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 1 TYR N :NH3+ 127:sc= 0.0968 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -16.734 -1.143 0.050 1.00 0.00 N ATOM 2 CA TYR A 1 -15.807 -0.723 1.134 1.00 0.00 C ATOM 3 C TYR A 1 -14.601 0.022 0.570 1.00 0.00 C ATOM 4 O TYR A 1 -14.364 0.013 -0.639 1.00 0.00 O ATOM 5 CB TYR A 1 -15.349 -1.969 1.894 1.00 0.00 C ATOM 6 CG TYR A 1 -16.214 -2.307 3.089 1.00 0.00 C ATOM 7 CD1 TYR A 1 -16.167 -1.536 4.243 1.00 0.00 C ATOM 8 CD2 TYR A 1 -17.074 -3.397 3.063 1.00 0.00 C ATOM 9 CE1 TYR A 1 -16.953 -1.843 5.338 1.00 0.00 C ATOM 10 CE2 TYR A 1 -17.862 -3.711 4.153 1.00 0.00 C ATOM 11 CZ TYR A 1 -17.799 -2.930 5.288 1.00 0.00 C ATOM 12 OH TYR A 1 -18.583 -3.239 6.376 1.00 0.00 O ATOM 0 H1 TYR A 1 -16.921 -2.163 0.129 1.00 0.00 H new ATOM 0 H2 TYR A 1 -17.628 -0.619 0.135 1.00 0.00 H new ATOM 0 H3 TYR A 1 -16.302 -0.941 -0.874 1.00 0.00 H new ATOM 0 HA TYR A 1 -16.329 -0.042 1.807 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -15.342 -2.818 1.211 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -14.323 -1.822 2.230 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -15.506 -0.683 4.286 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -17.128 -4.010 2.175 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -16.904 -1.234 6.229 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -18.524 -4.564 4.117 1.00 0.00 H new ATOM 0 HH TYR A 1 -19.122 -4.033 6.176 1.00 0.00 H new ATOM 24 N THR A 2 -13.839 0.662 1.452 1.00 0.00 N ATOM 25 CA THR A 2 -12.655 1.410 1.040 1.00 0.00 C ATOM 26 C THR A 2 -11.390 0.795 1.632 1.00 0.00 C ATOM 27 O THR A 2 -11.326 0.519 2.829 1.00 0.00 O ATOM 28 CB THR A 2 -12.773 2.874 1.470 1.00 0.00 C ATOM 29 OG1 THR A 2 -14.080 3.365 1.231 1.00 0.00 O ATOM 30 CG2 THR A 2 -11.802 3.786 0.753 1.00 0.00 C ATOM 0 H THR A 2 -14.020 0.678 2.456 1.00 0.00 H new ATOM 0 HA THR A 2 -12.587 1.363 -0.047 1.00 0.00 H new ATOM 0 HB THR A 2 -12.538 2.882 2.534 1.00 0.00 H new ATOM 0 HG1 THR A 2 -14.135 4.302 1.514 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.937 4.809 1.103 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.781 3.464 0.959 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.987 3.743 -0.320 1.00 0.00 H new ATOM 38 N ILE A 3 -10.386 0.585 0.786 1.00 0.00 N ATOM 39 CA ILE A 3 -9.125 0.003 1.227 1.00 0.00 C ATOM 40 C ILE A 3 -7.944 0.701 0.579 1.00 0.00 C ATOM 41 O ILE A 3 -7.961 1.013 -0.612 1.00 0.00 O ATOM 42 CB ILE A 3 -9.072 -1.513 0.934 1.00 0.00 C ATOM 43 CG1 ILE A 3 -9.982 -2.237 1.908 1.00 0.00 C ATOM 44 CG2 ILE A 3 -7.652 -2.075 1.028 1.00 0.00 C ATOM 45 CD1 ILE A 3 -10.252 -3.676 1.528 1.00 0.00 C ATOM 0 H ILE A 3 -10.422 0.809 -0.208 1.00 0.00 H new ATOM 0 HA ILE A 3 -9.063 0.146 2.306 1.00 0.00 H new ATOM 0 HB ILE A 3 -9.409 -1.670 -0.091 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.533 -2.210 2.901 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.930 -1.703 1.973 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.669 -3.144 0.814 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -7.012 -1.570 0.305 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -7.262 -1.913 2.033 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.909 -4.131 2.269 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -10.730 -3.710 0.549 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -9.311 -4.225 1.492 1.00 0.00 H new ATOM 57 N ALA A 4 -6.919 0.945 1.380 1.00 0.00 N ATOM 58 CA ALA A 4 -5.716 1.615 0.899 1.00 0.00 C ATOM 59 C ALA A 4 -4.474 0.763 1.140 1.00 0.00 C ATOM 60 O ALA A 4 -4.221 0.317 2.260 1.00 0.00 O ATOM 61 CB ALA A 4 -5.563 2.970 1.573 1.00 0.00 C ATOM 0 H ALA A 4 -6.894 0.690 2.367 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.820 1.762 -0.176 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.661 3.460 1.205 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.431 3.589 1.346 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.487 2.833 2.652 1.00 0.00 H new ATOM 67 N ALA A 5 -3.699 0.545 0.082 1.00 0.00 N ATOM 68 CA ALA A 5 -2.479 -0.249 0.174 1.00 0.00 C ATOM 69 C ALA A 5 -1.369 0.355 -0.680 1.00 0.00 C ATOM 70 O ALA A 5 -1.502 0.470 -1.899 1.00 0.00 O ATOM 71 CB ALA A 5 -2.750 -1.687 -0.246 1.00 0.00 C ATOM 0 H ALA A 5 -3.895 0.908 -0.851 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.148 -0.244 1.212 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.830 -2.267 -0.172 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.506 -2.121 0.408 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -3.108 -1.704 -1.275 1.00 0.00 H new ATOM 77 N LEU A 6 -0.276 0.741 -0.033 1.00 0.00 N ATOM 78 CA LEU A 6 0.857 1.336 -0.734 1.00 0.00 C ATOM 79 C LEU A 6 2.130 0.526 -0.498 1.00 0.00 C ATOM 80 O LEU A 6 2.429 0.135 0.631 1.00 0.00 O ATOM 81 CB LEU A 6 1.060 2.782 -0.275 1.00 0.00 C ATOM 82 CG LEU A 6 2.257 3.500 -0.901 1.00 0.00 C ATOM 83 CD1 LEU A 6 2.064 3.644 -2.403 1.00 0.00 C ATOM 84 CD2 LEU A 6 2.464 4.863 -0.252 1.00 0.00 C ATOM 0 H LEU A 6 -0.149 0.653 0.975 1.00 0.00 H new ATOM 0 HA LEU A 6 0.640 1.329 -1.802 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.157 3.349 -0.502 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.178 2.790 0.809 1.00 0.00 H new ATOM 0 HG LEU A 6 3.150 2.900 -0.725 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.924 4.157 -2.833 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.968 2.656 -2.854 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.161 4.222 -2.600 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.320 5.358 -0.711 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.572 5.473 -0.395 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.648 4.734 0.815 1.00 0.00 H new ATOM 96 N LEU A 7 2.872 0.274 -1.573 1.00 0.00 N ATOM 97 CA LEU A 7 4.107 -0.495 -1.490 1.00 0.00 C ATOM 98 C LEU A 7 5.330 0.422 -1.684 1.00 0.00 C ATOM 99 O LEU A 7 5.469 1.062 -2.726 1.00 0.00 O ATOM 100 CB LEU A 7 4.077 -1.607 -2.562 1.00 0.00 C ATOM 101 CG LEU A 7 2.902 -2.580 -2.448 1.00 0.00 C ATOM 102 CD1 LEU A 7 2.976 -3.642 -3.537 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.868 -3.223 -1.070 1.00 0.00 C ATOM 0 H LEU A 7 2.637 0.593 -2.513 1.00 0.00 H new ATOM 0 HA LEU A 7 4.189 -0.949 -0.502 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.050 -1.141 -3.547 1.00 0.00 H new ATOM 0 HB3 LEU A 7 5.006 -2.174 -2.503 1.00 0.00 H new ATOM 0 HG LEU A 7 1.978 -2.017 -2.583 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.131 -4.324 -3.438 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.943 -3.163 -4.515 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.907 -4.201 -3.438 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.025 -3.911 -1.010 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.796 -3.770 -0.901 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.759 -2.449 -0.310 1.00 0.00 H new ATOM 115 N SER A 8 6.219 0.482 -0.676 1.00 0.00 N ATOM 116 CA SER A 8 7.400 1.306 -0.756 1.00 0.00 C ATOM 117 C SER A 8 8.644 0.442 -0.635 1.00 0.00 C ATOM 118 O SER A 8 8.994 -0.035 0.444 1.00 0.00 O ATOM 119 CB SER A 8 7.391 2.365 0.350 1.00 0.00 C ATOM 120 OG SER A 8 7.845 3.616 -0.137 1.00 0.00 O ATOM 0 H SER A 8 6.126 -0.037 0.197 1.00 0.00 H new ATOM 0 HA SER A 8 7.407 1.811 -1.722 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.382 2.471 0.748 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.026 2.040 1.174 1.00 0.00 H new ATOM 0 HG SER A 8 7.828 4.275 0.588 1.00 0.00 H new ATOM 126 N PRO A 9 9.319 0.240 -1.762 1.00 0.00 N ATOM 127 CA PRO A 9 10.540 -0.565 -1.838 1.00 0.00 C ATOM 128 C PRO A 9 11.579 -0.145 -0.804 1.00 0.00 C ATOM 129 O PRO A 9 11.717 1.038 -0.493 1.00 0.00 O ATOM 130 CB PRO A 9 11.052 -0.290 -3.253 1.00 0.00 C ATOM 131 CG PRO A 9 9.838 0.087 -4.032 1.00 0.00 C ATOM 132 CD PRO A 9 8.911 0.773 -3.065 1.00 0.00 C ATOM 0 HA PRO A 9 10.349 -1.618 -1.634 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.790 0.512 -3.258 1.00 0.00 H new ATOM 0 HB3 PRO A 9 11.536 -1.170 -3.676 1.00 0.00 H new ATOM 0 HG2 PRO A 9 10.097 0.749 -4.859 1.00 0.00 H new ATOM 0 HG3 PRO A 9 9.365 -0.794 -4.465 1.00 0.00 H new ATOM 0 HD2 PRO A 9 9.018 1.857 -3.107 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.867 0.548 -3.282 1.00 0.00 H new ATOM 140 N TYR A 10 12.311 -1.122 -0.276 1.00 0.00 N ATOM 141 CA TYR A 10 13.341 -0.852 0.722 1.00 0.00 C ATOM 142 C TYR A 10 14.730 -1.142 0.160 1.00 0.00 C ATOM 143 O TYR A 10 14.953 -2.182 -0.459 1.00 0.00 O ATOM 144 CB TYR A 10 13.104 -1.699 1.976 1.00 0.00 C ATOM 145 CG TYR A 10 12.021 -1.160 2.883 1.00 0.00 C ATOM 146 CD1 TYR A 10 12.153 0.081 3.493 1.00 0.00 C ATOM 147 CD2 TYR A 10 10.869 -1.895 3.132 1.00 0.00 C ATOM 148 CE1 TYR A 10 11.166 0.575 4.325 1.00 0.00 C ATOM 149 CE2 TYR A 10 9.879 -1.409 3.964 1.00 0.00 C ATOM 150 CZ TYR A 10 10.031 -0.174 4.557 1.00 0.00 C ATOM 151 OH TYR A 10 9.048 0.313 5.387 1.00 0.00 O ATOM 0 H TYR A 10 12.210 -2.107 -0.522 1.00 0.00 H new ATOM 0 HA TYR A 10 13.285 0.204 0.987 1.00 0.00 H new ATOM 0 HB2 TYR A 10 12.840 -2.712 1.674 1.00 0.00 H new ATOM 0 HB3 TYR A 10 14.035 -1.766 2.538 1.00 0.00 H new ATOM 0 HD1 TYR A 10 13.041 0.669 3.314 1.00 0.00 H new ATOM 0 HD2 TYR A 10 10.745 -2.862 2.668 1.00 0.00 H new ATOM 0 HE1 TYR A 10 11.283 1.542 4.791 1.00 0.00 H new ATOM 0 HE2 TYR A 10 8.990 -1.994 4.149 1.00 0.00 H new ATOM 0 HH TYR A 10 8.316 -0.336 5.443 1.00 0.00 H new ATOM 161 N SER A 11 15.660 -0.220 0.382 1.00 0.00 N ATOM 162 CA SER A 11 17.027 -0.381 -0.102 1.00 0.00 C ATOM 163 C SER A 11 18.022 0.278 0.848 1.00 0.00 C ATOM 164 O SER A 11 18.957 -0.417 1.298 1.00 0.00 O ATOM 165 CB SER A 11 17.170 0.214 -1.504 1.00 0.00 C ATOM 166 OG SER A 11 18.534 0.323 -1.875 1.00 0.00 O ATOM 167 OXT SER A 11 17.857 1.483 1.132 1.00 0.00 O ATOM 0 H SER A 11 15.493 0.646 0.894 1.00 0.00 H new ATOM 0 HA SER A 11 17.246 -1.448 -0.146 1.00 0.00 H new ATOM 0 HB2 SER A 11 16.643 -0.412 -2.224 1.00 0.00 H new ATOM 0 HB3 SER A 11 16.702 1.198 -1.535 1.00 0.00 H new ATOM 0 HG SER A 11 18.599 0.705 -2.775 1.00 0.00 H new TER 173 SER A 11