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+ 130:sc= 0.0669 (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 18:sc= 0.234 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -15.718 -2.915 -1.726 1.00 0.00 N ATOM 2 CA TYR A 1 -15.194 -2.225 -0.517 1.00 0.00 C ATOM 3 C TYR A 1 -14.031 -1.302 -0.868 1.00 0.00 C ATOM 4 O TYR A 1 -13.402 -1.450 -1.916 1.00 0.00 O ATOM 5 CB TYR A 1 -14.739 -3.284 0.490 1.00 0.00 C ATOM 6 CG TYR A 1 -15.843 -3.772 1.403 1.00 0.00 C ATOM 7 CD1 TYR A 1 -16.248 -3.021 2.499 1.00 0.00 C ATOM 8 CD2 TYR A 1 -16.476 -4.988 1.172 1.00 0.00 C ATOM 9 CE1 TYR A 1 -17.252 -3.466 3.338 1.00 0.00 C ATOM 10 CE2 TYR A 1 -17.481 -5.440 2.007 1.00 0.00 C ATOM 11 CZ TYR A 1 -17.865 -4.675 3.088 1.00 0.00 C ATOM 12 OH TYR A 1 -18.864 -5.122 3.923 1.00 0.00 O ATOM 0 H1 TYR A 1 -15.787 -3.936 -1.540 1.00 0.00 H new ATOM 0 H2 TYR A 1 -16.660 -2.541 -1.958 1.00 0.00 H new ATOM 0 H3 TYR A 1 -15.074 -2.751 -2.526 1.00 0.00 H new ATOM 0 HA TYR A 1 -15.984 -1.610 -0.087 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -14.326 -4.134 -0.053 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -13.933 -2.872 1.097 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -15.770 -2.073 2.699 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -16.178 -5.590 0.326 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -17.555 -2.869 4.186 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -17.963 -6.387 1.814 1.00 0.00 H new ATOM 0 HH TYR A 1 -19.191 -5.990 3.606 1.00 0.00 H new ATOM 24 N THR A 2 -13.749 -0.351 0.016 1.00 0.00 N ATOM 25 CA THR A 2 -12.659 0.596 -0.197 1.00 0.00 C ATOM 26 C THR A 2 -11.447 0.233 0.657 1.00 0.00 C ATOM 27 O THR A 2 -11.542 0.149 1.881 1.00 0.00 O ATOM 28 CB THR A 2 -13.119 2.017 0.138 1.00 0.00 C ATOM 29 OG1 THR A 2 -14.231 2.385 -0.660 1.00 0.00 O ATOM 30 CG2 THR A 2 -12.039 3.059 -0.067 1.00 0.00 C ATOM 0 H THR A 2 -14.260 -0.215 0.888 1.00 0.00 H new ATOM 0 HA THR A 2 -12.371 0.549 -1.247 1.00 0.00 H new ATOM 0 HB THR A 2 -13.383 1.995 1.195 1.00 0.00 H new ATOM 0 HG1 THR A 2 -14.512 3.295 -0.430 1.00 0.00 H new ATOM 0 HG21 THR A 2 -12.430 4.044 0.188 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.187 2.830 0.573 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.722 3.054 -1.110 1.00 0.00 H new ATOM 38 N ILE A 3 -10.306 0.028 0.006 1.00 0.00 N ATOM 39 CA ILE A 3 -9.080 -0.315 0.715 1.00 0.00 C ATOM 40 C ILE A 3 -7.880 0.390 0.109 1.00 0.00 C ATOM 41 O ILE A 3 -7.740 0.475 -1.111 1.00 0.00 O ATOM 42 CB ILE A 3 -8.833 -1.839 0.732 1.00 0.00 C ATOM 43 CG1 ILE A 3 -9.790 -2.491 1.717 1.00 0.00 C ATOM 44 CG2 ILE A 3 -7.388 -2.166 1.104 1.00 0.00 C ATOM 45 CD1 ILE A 3 -9.913 -3.988 1.542 1.00 0.00 C ATOM 0 H ILE A 3 -10.206 0.093 -1.007 1.00 0.00 H new ATOM 0 HA ILE A 3 -9.208 0.023 1.743 1.00 0.00 H new ATOM 0 HB ILE A 3 -9.011 -2.230 -0.270 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.454 -2.279 2.732 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.776 -2.039 1.607 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.249 -3.247 1.107 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.714 -1.715 0.376 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -7.169 -1.770 2.095 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.612 -4.384 2.279 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -10.279 -4.208 0.539 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -8.937 -4.452 1.682 1.00 0.00 H new ATOM 57 N ALA A 4 -7.021 0.896 0.978 1.00 0.00 N ATOM 58 CA ALA A 4 -5.824 1.606 0.546 1.00 0.00 C ATOM 59 C ALA A 4 -4.562 0.902 1.034 1.00 0.00 C ATOM 60 O ALA A 4 -4.434 0.588 2.216 1.00 0.00 O ATOM 61 CB ALA A 4 -5.856 3.041 1.049 1.00 0.00 C ATOM 0 H ALA A 4 -7.129 0.829 1.990 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.807 1.612 -0.544 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.957 3.562 0.720 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.735 3.547 0.650 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.899 3.044 2.138 1.00 0.00 H new ATOM 67 N ALA A 5 -3.634 0.657 0.115 1.00 0.00 N ATOM 68 CA ALA A 5 -2.383 -0.008 0.455 1.00 0.00 C ATOM 69 C ALA A 5 -1.198 0.675 -0.218 1.00 0.00 C ATOM 70 O ALA A 5 -1.176 0.847 -1.436 1.00 0.00 O ATOM 71 CB ALA A 5 -2.445 -1.475 0.061 1.00 0.00 C ATOM 0 H ALA A 5 -3.725 0.909 -0.869 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.242 0.062 1.534 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.505 -1.961 0.320 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.263 -1.960 0.593 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.612 -1.557 -1.013 1.00 0.00 H new ATOM 77 N LEU A 6 -0.212 1.064 0.586 1.00 0.00 N ATOM 78 CA LEU A 6 0.976 1.731 0.069 1.00 0.00 C ATOM 79 C LEU A 6 2.236 0.936 0.399 1.00 0.00 C ATOM 80 O LEU A 6 2.593 0.775 1.566 1.00 0.00 O ATOM 81 CB LEU A 6 1.083 3.143 0.646 1.00 0.00 C ATOM 82 CG LEU A 6 2.330 3.923 0.224 1.00 0.00 C ATOM 83 CD1 LEU A 6 2.396 4.038 -1.291 1.00 0.00 C ATOM 84 CD2 LEU A 6 2.341 5.301 0.872 1.00 0.00 C ATOM 0 H LEU A 6 -0.214 0.928 1.597 1.00 0.00 H new ATOM 0 HA LEU A 6 0.884 1.794 -1.015 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.201 3.709 0.347 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.066 3.077 1.734 1.00 0.00 H new ATOM 0 HG LEU A 6 3.212 3.380 0.564 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.289 4.595 -1.575 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.436 3.041 -1.730 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.511 4.560 -1.655 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.235 5.842 0.561 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.455 5.856 0.563 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.341 5.193 1.957 1.00 0.00 H new ATOM 96 N LEU A 7 2.905 0.442 -0.638 1.00 0.00 N ATOM 97 CA LEU A 7 4.126 -0.336 -0.461 1.00 0.00 C ATOM 98 C LEU A 7 5.299 0.335 -1.195 1.00 0.00 C ATOM 99 O LEU A 7 5.255 0.507 -2.414 1.00 0.00 O ATOM 100 CB LEU A 7 3.893 -1.771 -0.981 1.00 0.00 C ATOM 101 CG LEU A 7 2.769 -2.539 -0.283 1.00 0.00 C ATOM 102 CD1 LEU A 7 2.711 -3.974 -0.782 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.954 -2.501 1.227 1.00 0.00 C ATOM 0 H LEU A 7 2.622 0.567 -1.610 1.00 0.00 H new ATOM 0 HA LEU A 7 4.381 -0.382 0.598 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.672 -1.723 -2.047 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.819 -2.335 -0.873 1.00 0.00 H new ATOM 0 HG LEU A 7 1.822 -2.056 -0.524 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.905 -4.504 -0.274 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.527 -3.978 -1.856 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.659 -4.470 -0.574 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.145 -3.052 1.707 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.909 -2.957 1.488 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.941 -1.466 1.569 1.00 0.00 H new ATOM 115 N SER A 8 6.352 0.714 -0.450 1.00 0.00 N ATOM 116 CA SER A 8 7.503 1.348 -1.038 1.00 0.00 C ATOM 117 C SER A 8 8.687 0.397 -1.006 1.00 0.00 C ATOM 118 O SER A 8 9.291 0.156 0.040 1.00 0.00 O ATOM 119 CB SER A 8 7.847 2.634 -0.284 1.00 0.00 C ATOM 120 OG SER A 8 8.308 3.638 -1.171 1.00 0.00 O ATOM 0 H SER A 8 6.412 0.584 0.560 1.00 0.00 H new ATOM 0 HA SER A 8 7.273 1.601 -2.073 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.967 2.992 0.250 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.612 2.427 0.465 1.00 0.00 H new ATOM 0 HG SER A 8 8.519 4.450 -0.665 1.00 0.00 H new ATOM 126 N PRO A 9 9.019 -0.153 -2.168 1.00 0.00 N ATOM 127 CA PRO A 9 10.127 -1.092 -2.327 1.00 0.00 C ATOM 128 C PRO A 9 11.480 -0.392 -2.403 1.00 0.00 C ATOM 129 O PRO A 9 11.613 0.660 -3.029 1.00 0.00 O ATOM 130 CB PRO A 9 9.805 -1.773 -3.656 1.00 0.00 C ATOM 131 CG PRO A 9 9.051 -0.745 -4.432 1.00 0.00 C ATOM 132 CD PRO A 9 8.300 0.089 -3.424 1.00 0.00 C ATOM 0 HA PRO A 9 10.213 -1.775 -1.482 1.00 0.00 H new ATOM 0 HB2 PRO A 9 10.713 -2.076 -4.177 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.209 -2.673 -3.506 1.00 0.00 H new ATOM 0 HG2 PRO A 9 9.731 -0.126 -5.018 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.364 -1.216 -5.134 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.308 1.145 -3.693 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.255 -0.214 -3.352 1.00 0.00 H new ATOM 140 N TYR A 10 12.484 -0.984 -1.764 1.00 0.00 N ATOM 141 CA TYR A 10 13.827 -0.420 -1.765 1.00 0.00 C ATOM 142 C TYR A 10 14.740 -1.209 -2.695 1.00 0.00 C ATOM 143 O TYR A 10 14.632 -2.431 -2.798 1.00 0.00 O ATOM 144 CB TYR A 10 14.402 -0.412 -0.345 1.00 0.00 C ATOM 145 CG TYR A 10 14.298 0.932 0.340 1.00 0.00 C ATOM 146 CD1 TYR A 10 15.102 1.996 -0.051 1.00 0.00 C ATOM 147 CD2 TYR A 10 13.396 1.138 1.375 1.00 0.00 C ATOM 148 CE1 TYR A 10 15.009 3.227 0.572 1.00 0.00 C ATOM 149 CE2 TYR A 10 13.296 2.366 2.003 1.00 0.00 C ATOM 150 CZ TYR A 10 14.105 3.406 1.598 1.00 0.00 C ATOM 151 OH TYR A 10 14.009 4.630 2.220 1.00 0.00 O ATOM 0 H TYR A 10 12.392 -1.854 -1.239 1.00 0.00 H new ATOM 0 HA TYR A 10 13.767 0.606 -2.127 1.00 0.00 H new ATOM 0 HB2 TYR A 10 13.880 -1.158 0.254 1.00 0.00 H new ATOM 0 HB3 TYR A 10 15.449 -0.711 -0.384 1.00 0.00 H new ATOM 0 HD1 TYR A 10 15.811 1.859 -0.854 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.761 0.325 1.695 1.00 0.00 H new ATOM 0 HE1 TYR A 10 15.641 4.044 0.257 1.00 0.00 H new ATOM 0 HE2 TYR A 10 12.588 2.509 2.806 1.00 0.00 H new ATOM 0 HH TYR A 10 13.324 4.588 2.920 1.00 0.00 H new ATOM 161 N SER A 11 15.636 -0.504 -3.376 1.00 0.00 N ATOM 162 CA SER A 11 16.562 -1.142 -4.302 1.00 0.00 C ATOM 163 C SER A 11 17.885 -0.387 -4.357 1.00 0.00 C ATOM 164 O SER A 11 18.823 -0.780 -3.631 1.00 0.00 O ATOM 165 CB SER A 11 15.944 -1.213 -5.700 1.00 0.00 C ATOM 166 OG SER A 11 15.038 -2.298 -5.806 1.00 0.00 O ATOM 167 OXT SER A 11 17.974 0.593 -5.128 1.00 0.00 O ATOM 0 H SER A 11 15.740 0.508 -3.304 1.00 0.00 H new ATOM 0 HA SER A 11 16.758 -2.153 -3.944 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.425 -0.280 -5.919 1.00 0.00 H new ATOM 0 HB3 SER A 11 16.733 -1.321 -6.444 1.00 0.00 H new ATOM 0 HG SER A 11 14.783 -2.600 -4.909 1.00 0.00 H new TER 173 SER A 11