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+ -114:sc= 0.0613 (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 -16.557 1.246 3.583 1.00 0.00 N ATOM 2 CA TYR A 1 -15.235 1.812 3.957 1.00 0.00 C ATOM 3 C TYR A 1 -14.279 1.806 2.768 1.00 0.00 C ATOM 4 O TYR A 1 -14.493 1.090 1.790 1.00 0.00 O ATOM 5 CB TYR A 1 -14.657 0.980 5.103 1.00 0.00 C ATOM 6 CG TYR A 1 -15.306 1.249 6.443 1.00 0.00 C ATOM 7 CD1 TYR A 1 -15.004 2.397 7.165 1.00 0.00 C ATOM 8 CD2 TYR A 1 -16.215 0.351 6.988 1.00 0.00 C ATOM 9 CE1 TYR A 1 -15.591 2.642 8.392 1.00 0.00 C ATOM 10 CE2 TYR A 1 -16.805 0.589 8.215 1.00 0.00 C ATOM 11 CZ TYR A 1 -16.490 1.736 8.913 1.00 0.00 C ATOM 12 OH TYR A 1 -17.074 1.976 10.134 1.00 0.00 O ATOM 0 H1 TYR A 1 -17.281 1.991 3.635 1.00 0.00 H new ATOM 0 H2 TYR A 1 -16.513 0.873 2.613 1.00 0.00 H new ATOM 0 H3 TYR A 1 -16.804 0.477 4.239 1.00 0.00 H new ATOM 0 HA TYR A 1 -15.363 2.848 4.271 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -14.767 -0.077 4.863 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -13.588 1.180 5.181 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -14.300 3.109 6.761 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -16.465 -0.548 6.444 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -15.346 3.540 8.940 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -17.509 -0.120 8.625 1.00 0.00 H new ATOM 0 HH TYR A 1 -17.683 1.241 10.355 1.00 0.00 H new ATOM 24 N THR A 2 -13.221 2.606 2.859 1.00 0.00 N ATOM 25 CA THR A 2 -12.232 2.689 1.791 1.00 0.00 C ATOM 26 C THR A 2 -10.952 1.955 2.181 1.00 0.00 C ATOM 27 O THR A 2 -10.486 2.058 3.316 1.00 0.00 O ATOM 28 CB THR A 2 -11.920 4.151 1.469 1.00 0.00 C ATOM 29 OG1 THR A 2 -13.116 4.891 1.300 1.00 0.00 O ATOM 30 CG2 THR A 2 -11.093 4.325 0.214 1.00 0.00 C ATOM 0 H THR A 2 -13.027 3.206 3.661 1.00 0.00 H new ATOM 0 HA THR A 2 -12.648 2.212 0.904 1.00 0.00 H new ATOM 0 HB THR A 2 -11.343 4.517 2.318 1.00 0.00 H new ATOM 0 HG1 THR A 2 -12.897 5.824 1.096 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.908 5.386 0.044 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.142 3.805 0.330 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.632 3.910 -0.638 1.00 0.00 H new ATOM 38 N ILE A 3 -10.389 1.209 1.233 1.00 0.00 N ATOM 39 CA ILE A 3 -9.166 0.454 1.479 1.00 0.00 C ATOM 40 C ILE A 3 -8.027 0.943 0.597 1.00 0.00 C ATOM 41 O ILE A 3 -8.215 1.218 -0.589 1.00 0.00 O ATOM 42 CB ILE A 3 -9.381 -1.058 1.257 1.00 0.00 C ATOM 43 CG1 ILE A 3 -10.122 -1.649 2.451 1.00 0.00 C ATOM 44 CG2 ILE A 3 -8.054 -1.784 1.051 1.00 0.00 C ATOM 45 CD1 ILE A 3 -10.745 -2.998 2.170 1.00 0.00 C ATOM 0 H ILE A 3 -10.761 1.112 0.288 1.00 0.00 H new ATOM 0 HA ILE A 3 -8.898 0.618 2.523 1.00 0.00 H new ATOM 0 HB ILE A 3 -9.977 -1.191 0.354 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.429 -1.745 3.287 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.903 -0.955 2.763 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -8.241 -2.847 0.897 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -7.547 -1.375 0.177 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -7.425 -1.650 1.931 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -11.255 -3.357 3.064 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -11.463 -2.904 1.356 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -9.966 -3.707 1.888 1.00 0.00 H new ATOM 57 N ALA A 4 -6.848 1.048 1.190 1.00 0.00 N ATOM 58 CA ALA A 4 -5.668 1.503 0.470 1.00 0.00 C ATOM 59 C ALA A 4 -4.450 0.655 0.818 1.00 0.00 C ATOM 60 O ALA A 4 -4.181 0.386 1.989 1.00 0.00 O ATOM 61 CB ALA A 4 -5.395 2.967 0.779 1.00 0.00 C ATOM 0 H ALA A 4 -6.682 0.824 2.171 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.861 1.395 -0.597 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.510 3.295 0.234 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.252 3.569 0.475 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.228 3.088 1.849 1.00 0.00 H new ATOM 67 N ALA A 5 -3.716 0.238 -0.208 1.00 0.00 N ATOM 68 CA ALA A 5 -2.524 -0.580 -0.015 1.00 0.00 C ATOM 69 C ALA A 5 -1.365 -0.060 -0.858 1.00 0.00 C ATOM 70 O ALA A 5 -1.400 -0.124 -2.086 1.00 0.00 O ATOM 71 CB ALA A 5 -2.820 -2.031 -0.356 1.00 0.00 C ATOM 0 H ALA A 5 -3.926 0.453 -1.183 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.234 -0.519 1.034 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.922 -2.630 -0.208 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.615 -2.402 0.291 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -3.136 -2.103 -1.397 1.00 0.00 H new ATOM 77 N LEU A 6 -0.339 0.459 -0.191 1.00 0.00 N ATOM 78 CA LEU A 6 0.829 0.993 -0.884 1.00 0.00 C ATOM 79 C LEU A 6 2.115 0.383 -0.337 1.00 0.00 C ATOM 80 O LEU A 6 2.326 0.335 0.874 1.00 0.00 O ATOM 81 CB LEU A 6 0.874 2.515 -0.748 1.00 0.00 C ATOM 82 CG LEU A 6 2.027 3.197 -1.486 1.00 0.00 C ATOM 83 CD1 LEU A 6 2.016 2.817 -2.958 1.00 0.00 C ATOM 84 CD2 LEU A 6 1.946 4.708 -1.318 1.00 0.00 C ATOM 0 H LEU A 6 -0.292 0.521 0.826 1.00 0.00 H new ATOM 0 HA LEU A 6 0.746 0.730 -1.939 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.066 2.925 -1.116 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.940 2.768 0.310 1.00 0.00 H new ATOM 0 HG LEU A 6 2.967 2.855 -1.053 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.843 3.311 -3.468 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.123 1.737 -3.056 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.074 3.130 -3.408 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.774 5.178 -1.849 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.002 5.069 -1.725 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.005 4.960 -0.259 1.00 0.00 H new ATOM 96 N LEU A 7 2.973 -0.082 -1.240 1.00 0.00 N ATOM 97 CA LEU A 7 4.239 -0.690 -0.851 1.00 0.00 C ATOM 98 C LEU A 7 5.416 0.187 -1.313 1.00 0.00 C ATOM 99 O LEU A 7 5.580 0.432 -2.508 1.00 0.00 O ATOM 100 CB LEU A 7 4.326 -2.108 -1.455 1.00 0.00 C ATOM 101 CG LEU A 7 3.216 -3.065 -1.015 1.00 0.00 C ATOM 102 CD1 LEU A 7 3.455 -4.459 -1.579 1.00 0.00 C ATOM 103 CD2 LEU A 7 3.118 -3.111 0.502 1.00 0.00 C ATOM 0 H LEU A 7 2.813 -0.049 -2.247 1.00 0.00 H new ATOM 0 HA LEU A 7 4.293 -0.768 0.235 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.305 -2.026 -2.542 1.00 0.00 H new ATOM 0 HB3 LEU A 7 5.289 -2.543 -1.186 1.00 0.00 H new ATOM 0 HG LEU A 7 2.269 -2.694 -1.408 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.655 -5.125 -1.255 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.470 -4.413 -2.668 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.411 -4.838 -1.218 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.323 -3.797 0.795 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.065 -3.455 0.918 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.895 -2.114 0.883 1.00 0.00 H new ATOM 115 N SER A 8 6.233 0.661 -0.358 1.00 0.00 N ATOM 116 CA SER A 8 7.365 1.495 -0.672 1.00 0.00 C ATOM 117 C SER A 8 8.644 0.680 -0.599 1.00 0.00 C ATOM 118 O SER A 8 9.130 0.341 0.481 1.00 0.00 O ATOM 119 CB SER A 8 7.435 2.678 0.298 1.00 0.00 C ATOM 120 OG SER A 8 7.375 3.911 -0.396 1.00 0.00 O ATOM 0 H SER A 8 6.115 0.470 0.637 1.00 0.00 H new ATOM 0 HA SER A 8 7.250 1.881 -1.685 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.612 2.618 1.010 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.359 2.626 0.874 1.00 0.00 H new ATOM 0 HG SER A 8 7.420 4.650 0.246 1.00 0.00 H new ATOM 126 N PRO A 9 9.194 0.362 -1.765 1.00 0.00 N ATOM 127 CA PRO A 9 10.427 -0.420 -1.885 1.00 0.00 C ATOM 128 C PRO A 9 11.666 0.385 -1.506 1.00 0.00 C ATOM 129 O PRO A 9 11.824 1.534 -1.920 1.00 0.00 O ATOM 130 CB PRO A 9 10.464 -0.791 -3.368 1.00 0.00 C ATOM 131 CG PRO A 9 9.675 0.275 -4.050 1.00 0.00 C ATOM 132 CD PRO A 9 8.625 0.723 -3.067 1.00 0.00 C ATOM 0 HA PRO A 9 10.432 -1.279 -1.214 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.488 -0.825 -3.741 1.00 0.00 H new ATOM 0 HB3 PRO A 9 10.029 -1.776 -3.540 1.00 0.00 H new ATOM 0 HG2 PRO A 9 10.316 1.108 -4.339 1.00 0.00 H new ATOM 0 HG3 PRO A 9 9.216 -0.106 -4.962 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.439 1.795 -3.140 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.673 0.222 -3.241 1.00 0.00 H new ATOM 140 N TYR A 10 12.541 -0.228 -0.716 1.00 0.00 N ATOM 141 CA TYR A 10 13.770 0.425 -0.280 1.00 0.00 C ATOM 142 C TYR A 10 14.951 -0.535 -0.367 1.00 0.00 C ATOM 143 O TYR A 10 14.916 -1.630 0.196 1.00 0.00 O ATOM 144 CB TYR A 10 13.617 0.939 1.154 1.00 0.00 C ATOM 145 CG TYR A 10 13.258 2.405 1.239 1.00 0.00 C ATOM 146 CD1 TYR A 10 14.155 3.385 0.833 1.00 0.00 C ATOM 147 CD2 TYR A 10 12.020 2.808 1.724 1.00 0.00 C ATOM 148 CE1 TYR A 10 13.829 4.726 0.910 1.00 0.00 C ATOM 149 CE2 TYR A 10 11.688 4.147 1.805 1.00 0.00 C ATOM 150 CZ TYR A 10 12.595 5.102 1.396 1.00 0.00 C ATOM 151 OH TYR A 10 12.267 6.435 1.475 1.00 0.00 O ATOM 0 H TYR A 10 12.422 -1.178 -0.364 1.00 0.00 H new ATOM 0 HA TYR A 10 13.961 1.270 -0.941 1.00 0.00 H new ATOM 0 HB2 TYR A 10 12.847 0.356 1.659 1.00 0.00 H new ATOM 0 HB3 TYR A 10 14.550 0.771 1.692 1.00 0.00 H new ATOM 0 HD1 TYR A 10 15.123 3.094 0.451 1.00 0.00 H new ATOM 0 HD2 TYR A 10 11.306 2.063 2.043 1.00 0.00 H new ATOM 0 HE1 TYR A 10 14.538 5.476 0.591 1.00 0.00 H new ATOM 0 HE2 TYR A 10 10.723 4.444 2.187 1.00 0.00 H new ATOM 0 HH TYR A 10 11.361 6.528 1.838 1.00 0.00 H new ATOM 161 N SER A 11 15.995 -0.119 -1.075 1.00 0.00 N ATOM 162 CA SER A 11 17.186 -0.945 -1.235 1.00 0.00 C ATOM 163 C SER A 11 18.412 -0.258 -0.641 1.00 0.00 C ATOM 164 O SER A 11 18.397 0.987 -0.535 1.00 0.00 O ATOM 165 CB SER A 11 17.424 -1.250 -2.714 1.00 0.00 C ATOM 166 OG SER A 11 18.545 -2.098 -2.887 1.00 0.00 O ATOM 167 OXT SER A 11 19.374 -0.969 -0.284 1.00 0.00 O ATOM 0 H SER A 11 16.041 0.784 -1.547 1.00 0.00 H new ATOM 0 HA SER A 11 17.023 -1.880 -0.699 1.00 0.00 H new ATOM 0 HB2 SER A 11 16.538 -1.723 -3.138 1.00 0.00 H new ATOM 0 HB3 SER A 11 17.581 -0.319 -3.260 1.00 0.00 H new ATOM 0 HG SER A 11 18.674 -2.279 -3.841 1.00 0.00 H new TER 173 SER A 11