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+ -116:sc= 0.0861 (180deg=0.00108) 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 50:sc= 0.00914 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -17.002 -0.871 0.673 1.00 0.00 N ATOM 2 CA TYR A 1 -15.894 -0.180 1.384 1.00 0.00 C ATOM 3 C TYR A 1 -14.717 0.082 0.450 1.00 0.00 C ATOM 4 O TYR A 1 -14.639 -0.483 -0.640 1.00 0.00 O ATOM 5 CB TYR A 1 -15.450 -1.055 2.559 1.00 0.00 C ATOM 6 CG TYR A 1 -16.427 -1.065 3.712 1.00 0.00 C ATOM 7 CD1 TYR A 1 -16.713 0.098 4.416 1.00 0.00 C ATOM 8 CD2 TYR A 1 -17.064 -2.238 4.097 1.00 0.00 C ATOM 9 CE1 TYR A 1 -17.603 0.092 5.471 1.00 0.00 C ATOM 10 CE2 TYR A 1 -17.956 -2.252 5.152 1.00 0.00 C ATOM 11 CZ TYR A 1 -18.223 -1.084 5.836 1.00 0.00 C ATOM 12 OH TYR A 1 -19.110 -1.094 6.887 1.00 0.00 O ATOM 0 H1 TYR A 1 -17.839 -0.254 0.651 1.00 0.00 H new ATOM 0 H2 TYR A 1 -16.707 -1.089 -0.300 1.00 0.00 H new ATOM 0 H3 TYR A 1 -17.236 -1.754 1.170 1.00 0.00 H new ATOM 0 HA TYR A 1 -16.248 0.786 1.745 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -15.307 -2.076 2.206 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -14.482 -0.703 2.917 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -16.231 1.022 4.133 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -16.859 -3.154 3.563 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -17.813 1.005 6.008 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -18.442 -3.173 5.440 1.00 0.00 H new ATOM 0 HH TYR A 1 -19.458 -2.001 7.012 1.00 0.00 H new ATOM 24 N THR A 2 -13.799 0.939 0.889 1.00 0.00 N ATOM 25 CA THR A 2 -12.623 1.273 0.095 1.00 0.00 C ATOM 26 C THR A 2 -11.349 0.807 0.793 1.00 0.00 C ATOM 27 O THR A 2 -11.201 0.965 2.005 1.00 0.00 O ATOM 28 CB THR A 2 -12.560 2.780 -0.153 1.00 0.00 C ATOM 29 OG1 THR A 2 -13.778 3.248 -0.704 1.00 0.00 O ATOM 30 CG2 THR A 2 -11.445 3.185 -1.092 1.00 0.00 C ATOM 0 H THR A 2 -13.848 1.414 1.790 1.00 0.00 H new ATOM 0 HA THR A 2 -12.702 0.758 -0.863 1.00 0.00 H new ATOM 0 HB THR A 2 -12.371 3.227 0.823 1.00 0.00 H new ATOM 0 HG1 THR A 2 -13.719 4.215 -0.854 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.456 4.267 -1.225 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.487 2.881 -0.671 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.588 2.699 -2.057 1.00 0.00 H new ATOM 38 N ILE A 3 -10.434 0.228 0.021 1.00 0.00 N ATOM 39 CA ILE A 3 -9.175 -0.264 0.566 1.00 0.00 C ATOM 40 C ILE A 3 -7.986 0.420 -0.083 1.00 0.00 C ATOM 41 O ILE A 3 -7.959 0.638 -1.294 1.00 0.00 O ATOM 42 CB ILE A 3 -9.037 -1.790 0.398 1.00 0.00 C ATOM 43 CG1 ILE A 3 -9.960 -2.493 1.381 1.00 0.00 C ATOM 44 CG2 ILE A 3 -7.596 -2.242 0.613 1.00 0.00 C ATOM 45 CD1 ILE A 3 -10.432 -3.850 0.906 1.00 0.00 C ATOM 0 H ILE A 3 -10.542 0.089 -0.984 1.00 0.00 H new ATOM 0 HA ILE A 3 -9.186 -0.028 1.630 1.00 0.00 H new ATOM 0 HB ILE A 3 -9.319 -2.053 -0.621 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.441 -2.611 2.333 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.828 -1.861 1.567 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.531 -3.323 0.488 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.949 -1.753 -0.115 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -7.277 -1.974 1.620 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -11.086 -4.291 1.658 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -10.979 -3.738 -0.030 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -9.571 -4.500 0.747 1.00 0.00 H new ATOM 57 N ALA A 4 -7.004 0.757 0.738 1.00 0.00 N ATOM 58 CA ALA A 4 -5.801 1.421 0.253 1.00 0.00 C ATOM 59 C ALA A 4 -4.544 0.795 0.849 1.00 0.00 C ATOM 60 O ALA A 4 -4.473 0.545 2.051 1.00 0.00 O ATOM 61 CB ALA A 4 -5.855 2.908 0.571 1.00 0.00 C ATOM 0 H ALA A 4 -7.015 0.582 1.743 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.758 1.292 -0.828 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.950 3.392 0.203 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.726 3.352 0.088 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.928 3.047 1.650 1.00 0.00 H new ATOM 67 N ALA A 5 -3.554 0.549 -0.002 1.00 0.00 N ATOM 68 CA ALA A 5 -2.296 -0.043 0.439 1.00 0.00 C ATOM 69 C ALA A 5 -1.113 0.821 0.022 1.00 0.00 C ATOM 70 O ALA A 5 -1.079 1.347 -1.090 1.00 0.00 O ATOM 71 CB ALA A 5 -2.148 -1.452 -0.117 1.00 0.00 C ATOM 0 H ALA A 5 -3.598 0.750 -1.001 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.309 -0.098 1.528 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.204 -1.879 0.221 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.973 -2.071 0.235 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.160 -1.416 -1.206 1.00 0.00 H new ATOM 77 N LEU A 6 -0.147 0.971 0.921 1.00 0.00 N ATOM 78 CA LEU A 6 1.033 1.778 0.642 1.00 0.00 C ATOM 79 C LEU A 6 2.313 0.988 0.890 1.00 0.00 C ATOM 80 O LEU A 6 2.723 0.790 2.034 1.00 0.00 O ATOM 81 CB LEU A 6 1.023 3.042 1.507 1.00 0.00 C ATOM 82 CG LEU A 6 2.257 3.937 1.372 1.00 0.00 C ATOM 83 CD1 LEU A 6 2.553 4.224 -0.094 1.00 0.00 C ATOM 84 CD2 LEU A 6 2.061 5.233 2.148 1.00 0.00 C ATOM 0 H LEU A 6 -0.158 0.545 1.848 1.00 0.00 H new ATOM 0 HA LEU A 6 1.007 2.061 -0.410 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.140 3.629 1.254 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.921 2.747 2.551 1.00 0.00 H new ATOM 0 HG LEU A 6 3.114 3.411 1.794 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.434 4.862 -0.169 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.738 3.286 -0.618 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.699 4.730 -0.545 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.947 5.858 2.042 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.193 5.764 1.756 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.902 5.005 3.202 1.00 0.00 H new ATOM 96 N LEU A 7 2.945 0.544 -0.192 1.00 0.00 N ATOM 97 CA LEU A 7 4.184 -0.216 -0.098 1.00 0.00 C ATOM 98 C LEU A 7 5.204 0.309 -1.121 1.00 0.00 C ATOM 99 O LEU A 7 4.953 0.275 -2.325 1.00 0.00 O ATOM 100 CB LEU A 7 3.884 -1.713 -0.332 1.00 0.00 C ATOM 101 CG LEU A 7 2.915 -2.340 0.670 1.00 0.00 C ATOM 102 CD1 LEU A 7 2.750 -3.828 0.398 1.00 0.00 C ATOM 103 CD2 LEU A 7 3.398 -2.101 2.094 1.00 0.00 C ATOM 0 H LEU A 7 2.618 0.699 -1.146 1.00 0.00 H new ATOM 0 HA LEU A 7 4.614 -0.097 0.896 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.475 -1.834 -1.335 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.823 -2.266 -0.302 1.00 0.00 H new ATOM 0 HG LEU A 7 1.941 -1.865 0.553 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.056 -4.256 1.122 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.358 -3.973 -0.609 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.717 -4.323 0.486 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.698 -2.553 2.796 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.383 -2.549 2.224 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.459 -1.029 2.282 1.00 0.00 H new ATOM 115 N SER A 8 6.359 0.796 -0.636 1.00 0.00 N ATOM 116 CA SER A 8 7.381 1.312 -1.510 1.00 0.00 C ATOM 117 C SER A 8 8.671 0.535 -1.315 1.00 0.00 C ATOM 118 O SER A 8 9.378 0.700 -0.321 1.00 0.00 O ATOM 119 CB SER A 8 7.621 2.798 -1.231 1.00 0.00 C ATOM 120 OG SER A 8 6.402 3.474 -0.980 1.00 0.00 O ATOM 0 H SER A 8 6.591 0.835 0.357 1.00 0.00 H new ATOM 0 HA SER A 8 7.047 1.199 -2.541 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.284 2.907 -0.373 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.124 3.254 -2.083 1.00 0.00 H new ATOM 0 HG SER A 8 6.583 4.421 -0.803 1.00 0.00 H new ATOM 126 N PRO A 9 8.978 -0.324 -2.282 1.00 0.00 N ATOM 127 CA PRO A 9 10.178 -1.158 -2.269 1.00 0.00 C ATOM 128 C PRO A 9 11.416 -0.394 -2.726 1.00 0.00 C ATOM 129 O PRO A 9 11.368 0.360 -3.696 1.00 0.00 O ATOM 130 CB PRO A 9 9.832 -2.261 -3.266 1.00 0.00 C ATOM 131 CG PRO A 9 8.903 -1.611 -4.236 1.00 0.00 C ATOM 132 CD PRO A 9 8.139 -0.564 -3.462 1.00 0.00 C ATOM 0 HA PRO A 9 10.423 -1.520 -1.271 1.00 0.00 H new ATOM 0 HB2 PRO A 9 10.724 -2.640 -3.764 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.359 -3.109 -2.771 1.00 0.00 H new ATOM 0 HG2 PRO A 9 9.456 -1.158 -5.059 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.224 -2.343 -4.673 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.001 0.345 -4.047 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.146 -0.917 -3.183 1.00 0.00 H new ATOM 140 N TYR A 10 12.523 -0.596 -2.020 1.00 0.00 N ATOM 141 CA TYR A 10 13.775 0.073 -2.353 1.00 0.00 C ATOM 142 C TYR A 10 14.788 -0.920 -2.916 1.00 0.00 C ATOM 143 O TYR A 10 14.927 -2.034 -2.410 1.00 0.00 O ATOM 144 CB TYR A 10 14.349 0.766 -1.114 1.00 0.00 C ATOM 145 CG TYR A 10 14.199 2.271 -1.140 1.00 0.00 C ATOM 146 CD1 TYR A 10 15.037 3.056 -1.921 1.00 0.00 C ATOM 147 CD2 TYR A 10 13.219 2.905 -0.385 1.00 0.00 C ATOM 148 CE1 TYR A 10 14.903 4.431 -1.948 1.00 0.00 C ATOM 149 CE2 TYR A 10 13.079 4.279 -0.409 1.00 0.00 C ATOM 150 CZ TYR A 10 13.923 5.038 -1.192 1.00 0.00 C ATOM 151 OH TYR A 10 13.788 6.407 -1.220 1.00 0.00 O ATOM 0 H TYR A 10 12.579 -1.218 -1.213 1.00 0.00 H new ATOM 0 HA TYR A 10 13.570 0.823 -3.117 1.00 0.00 H new ATOM 0 HB2 TYR A 10 13.853 0.375 -0.226 1.00 0.00 H new ATOM 0 HB3 TYR A 10 15.406 0.516 -1.025 1.00 0.00 H new ATOM 0 HD1 TYR A 10 15.805 2.585 -2.516 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.557 2.314 0.230 1.00 0.00 H new ATOM 0 HE1 TYR A 10 15.564 5.028 -2.559 1.00 0.00 H new ATOM 0 HE2 TYR A 10 12.312 4.757 0.183 1.00 0.00 H new ATOM 0 HH TYR A 10 13.050 6.675 -0.633 1.00 0.00 H new ATOM 161 N SER A 11 15.490 -0.513 -3.969 1.00 0.00 N ATOM 162 CA SER A 11 16.486 -1.371 -4.600 1.00 0.00 C ATOM 163 C SER A 11 17.441 -0.554 -5.467 1.00 0.00 C ATOM 164 O SER A 11 17.062 -0.224 -6.612 1.00 0.00 O ATOM 165 CB SER A 11 15.798 -2.447 -5.444 1.00 0.00 C ATOM 166 OG SER A 11 15.939 -3.727 -4.853 1.00 0.00 O ATOM 167 OXT SER A 11 18.557 -0.253 -4.996 1.00 0.00 O ATOM 0 H SER A 11 15.388 0.405 -4.403 1.00 0.00 H new ATOM 0 HA SER A 11 17.067 -1.853 -3.814 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.740 -2.208 -5.552 1.00 0.00 H new ATOM 0 HB3 SER A 11 16.227 -2.457 -6.446 1.00 0.00 H new ATOM 0 HG SER A 11 15.688 -3.680 -3.907 1.00 0.00 H new TER 173 SER A 11