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+ 141:sc= 0.108 (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 -16.318 -1.908 0.407 1.00 0.00 N ATOM 2 CA TYR A 1 -15.511 -0.659 0.451 1.00 0.00 C ATOM 3 C TYR A 1 -14.151 -0.862 -0.207 1.00 0.00 C ATOM 4 O TYR A 1 -13.704 -1.994 -0.392 1.00 0.00 O ATOM 5 CB TYR A 1 -15.338 -0.243 1.915 1.00 0.00 C ATOM 6 CG TYR A 1 -16.604 0.292 2.542 1.00 0.00 C ATOM 7 CD1 TYR A 1 -17.211 1.440 2.051 1.00 0.00 C ATOM 8 CD2 TYR A 1 -17.197 -0.353 3.621 1.00 0.00 C ATOM 9 CE1 TYR A 1 -18.371 1.932 2.617 1.00 0.00 C ATOM 10 CE2 TYR A 1 -18.359 0.132 4.192 1.00 0.00 C ATOM 11 CZ TYR A 1 -18.942 1.275 3.685 1.00 0.00 C ATOM 12 OH TYR A 1 -20.099 1.761 4.249 1.00 0.00 O ATOM 0 H1 TYR A 1 -16.839 -2.017 1.301 1.00 0.00 H new ATOM 0 H2 TYR A 1 -16.993 -1.858 -0.383 1.00 0.00 H new ATOM 0 H3 TYR A 1 -15.688 -2.724 0.272 1.00 0.00 H new ATOM 0 HA TYR A 1 -16.028 0.125 -0.102 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -14.992 -1.102 2.490 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -14.560 0.518 1.979 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -16.769 1.957 1.212 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -16.743 -1.248 4.020 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -18.828 2.828 2.224 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -18.808 -0.381 5.030 1.00 0.00 H new ATOM 0 HH TYR A 1 -20.370 1.181 4.991 1.00 0.00 H new ATOM 24 N THR A 2 -13.496 0.239 -0.561 1.00 0.00 N ATOM 25 CA THR A 2 -12.187 0.172 -1.198 1.00 0.00 C ATOM 26 C THR A 2 -11.078 0.510 -0.206 1.00 0.00 C ATOM 27 O THR A 2 -11.107 1.556 0.439 1.00 0.00 O ATOM 28 CB THR A 2 -12.129 1.120 -2.397 1.00 0.00 C ATOM 29 OG1 THR A 2 -13.205 0.872 -3.285 1.00 0.00 O ATOM 30 CG2 THR A 2 -10.845 1.000 -3.189 1.00 0.00 C ATOM 0 H THR A 2 -13.849 1.185 -0.418 1.00 0.00 H new ATOM 0 HA THR A 2 -12.033 -0.849 -1.547 1.00 0.00 H new ATOM 0 HB THR A 2 -12.188 2.124 -1.976 1.00 0.00 H new ATOM 0 HG1 THR A 2 -13.151 1.489 -4.044 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.867 1.699 -4.025 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.997 1.232 -2.545 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.745 -0.017 -3.568 1.00 0.00 H new ATOM 38 N ILE A 3 -10.104 -0.386 -0.089 1.00 0.00 N ATOM 39 CA ILE A 3 -8.988 -0.188 0.829 1.00 0.00 C ATOM 40 C ILE A 3 -7.730 0.220 0.085 1.00 0.00 C ATOM 41 O ILE A 3 -7.417 -0.313 -0.980 1.00 0.00 O ATOM 42 CB ILE A 3 -8.707 -1.454 1.660 1.00 0.00 C ATOM 43 CG1 ILE A 3 -9.804 -1.628 2.696 1.00 0.00 C ATOM 44 CG2 ILE A 3 -7.345 -1.380 2.344 1.00 0.00 C ATOM 45 CD1 ILE A 3 -10.033 -3.068 3.098 1.00 0.00 C ATOM 0 H ILE A 3 -10.065 -1.257 -0.619 1.00 0.00 H new ATOM 0 HA ILE A 3 -9.276 0.616 1.506 1.00 0.00 H new ATOM 0 HB ILE A 3 -8.693 -2.313 0.989 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.550 -1.048 3.583 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.733 -1.217 2.302 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.178 -2.289 2.922 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.564 -1.281 1.590 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -7.318 -0.517 3.009 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.830 -3.116 3.840 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -10.318 -3.650 2.221 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -9.116 -3.477 3.523 1.00 0.00 H new ATOM 57 N ALA A 4 -7.020 1.177 0.658 1.00 0.00 N ATOM 58 CA ALA A 4 -5.788 1.680 0.060 1.00 0.00 C ATOM 59 C ALA A 4 -4.561 1.135 0.786 1.00 0.00 C ATOM 60 O ALA A 4 -4.466 1.217 2.011 1.00 0.00 O ATOM 61 CB ALA A 4 -5.786 3.202 0.074 1.00 0.00 C ATOM 0 H ALA A 4 -7.274 1.624 1.539 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.743 1.336 -0.973 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.863 3.569 -0.374 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.638 3.572 -0.496 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.856 3.556 1.102 1.00 0.00 H new ATOM 67 N ALA A 5 -3.623 0.577 0.025 1.00 0.00 N ATOM 68 CA ALA A 5 -2.405 0.017 0.601 1.00 0.00 C ATOM 69 C ALA A 5 -1.167 0.757 0.108 1.00 0.00 C ATOM 70 O ALA A 5 -1.057 1.090 -1.073 1.00 0.00 O ATOM 71 CB ALA A 5 -2.303 -1.465 0.274 1.00 0.00 C ATOM 0 H ALA A 5 -3.683 0.501 -0.990 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.457 0.139 1.683 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.390 -1.872 0.709 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.166 -1.989 0.686 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.280 -1.598 -0.808 1.00 0.00 H new ATOM 77 N LEU A 6 -0.234 1.011 1.022 1.00 0.00 N ATOM 78 CA LEU A 6 1.000 1.712 0.684 1.00 0.00 C ATOM 79 C LEU A 6 2.189 0.756 0.700 1.00 0.00 C ATOM 80 O LEU A 6 2.502 0.155 1.728 1.00 0.00 O ATOM 81 CB LEU A 6 1.239 2.867 1.660 1.00 0.00 C ATOM 82 CG LEU A 6 2.582 3.584 1.502 1.00 0.00 C ATOM 83 CD1 LEU A 6 2.706 4.192 0.112 1.00 0.00 C ATOM 84 CD2 LEU A 6 2.742 4.655 2.573 1.00 0.00 C ATOM 0 H LEU A 6 -0.310 0.741 2.003 1.00 0.00 H new ATOM 0 HA LEU A 6 0.897 2.116 -0.323 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.439 3.597 1.538 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.167 2.483 2.678 1.00 0.00 H new ATOM 0 HG LEU A 6 3.380 2.852 1.625 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.668 4.697 0.020 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.637 3.404 -0.637 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.902 4.911 -0.043 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.702 5.155 2.447 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.938 5.385 2.481 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.701 4.192 3.559 1.00 0.00 H new ATOM 96 N LEU A 7 2.848 0.621 -0.447 1.00 0.00 N ATOM 97 CA LEU A 7 4.003 -0.261 -0.566 1.00 0.00 C ATOM 98 C LEU A 7 5.165 0.469 -1.264 1.00 0.00 C ATOM 99 O LEU A 7 5.029 0.905 -2.407 1.00 0.00 O ATOM 100 CB LEU A 7 3.595 -1.527 -1.351 1.00 0.00 C ATOM 101 CG LEU A 7 2.465 -2.342 -0.719 1.00 0.00 C ATOM 102 CD1 LEU A 7 2.184 -3.595 -1.540 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.808 -2.702 0.721 1.00 0.00 C ATOM 0 H LEU A 7 2.602 1.111 -1.307 1.00 0.00 H new ATOM 0 HA LEU A 7 4.343 -0.554 0.427 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.292 -1.232 -2.356 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.470 -2.168 -1.457 1.00 0.00 H new ATOM 0 HG LEU A 7 1.561 -1.733 -0.711 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.377 -4.162 -1.075 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.891 -3.310 -2.550 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.082 -4.211 -1.583 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.993 -3.282 1.155 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.724 -3.293 0.740 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.953 -1.790 1.300 1.00 0.00 H new ATOM 115 N SER A 8 6.309 0.599 -0.570 1.00 0.00 N ATOM 116 CA SER A 8 7.461 1.266 -1.125 1.00 0.00 C ATOM 117 C SER A 8 8.657 0.326 -1.118 1.00 0.00 C ATOM 118 O SER A 8 9.257 0.055 -0.079 1.00 0.00 O ATOM 119 CB SER A 8 7.775 2.531 -0.321 1.00 0.00 C ATOM 120 OG SER A 8 7.505 3.699 -1.078 1.00 0.00 O ATOM 0 H SER A 8 6.444 0.244 0.377 1.00 0.00 H new ATOM 0 HA SER A 8 7.244 1.552 -2.154 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.181 2.541 0.593 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.823 2.523 -0.020 1.00 0.00 H new ATOM 0 HG SER A 8 7.712 4.492 -0.541 1.00 0.00 H new ATOM 126 N PRO A 9 9.002 -0.177 -2.300 1.00 0.00 N ATOM 127 CA PRO A 9 10.123 -1.099 -2.490 1.00 0.00 C ATOM 128 C PRO A 9 11.472 -0.388 -2.483 1.00 0.00 C ATOM 129 O PRO A 9 11.623 0.681 -3.073 1.00 0.00 O ATOM 130 CB PRO A 9 9.845 -1.697 -3.867 1.00 0.00 C ATOM 131 CG PRO A 9 9.081 -0.642 -4.592 1.00 0.00 C ATOM 132 CD PRO A 9 8.285 0.100 -3.548 1.00 0.00 C ATOM 0 HA PRO A 9 10.189 -1.835 -1.688 1.00 0.00 H new ATOM 0 HB2 PRO A 9 10.771 -1.942 -4.386 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.270 -2.619 -3.789 1.00 0.00 H new ATOM 0 HG2 PRO A 9 9.755 0.033 -5.119 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.423 -1.084 -5.341 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.247 1.169 -3.759 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.255 -0.253 -3.504 1.00 0.00 H new ATOM 140 N TYR A 10 12.450 -0.990 -1.813 1.00 0.00 N ATOM 141 CA TYR A 10 13.787 -0.414 -1.730 1.00 0.00 C ATOM 142 C TYR A 10 14.796 -1.265 -2.501 1.00 0.00 C ATOM 143 O TYR A 10 14.737 -2.494 -2.472 1.00 0.00 O ATOM 144 CB TYR A 10 14.217 -0.291 -0.267 1.00 0.00 C ATOM 145 CG TYR A 10 15.273 0.764 -0.033 1.00 0.00 C ATOM 146 CD1 TYR A 10 16.572 0.580 -0.485 1.00 0.00 C ATOM 147 CD2 TYR A 10 14.971 1.941 0.639 1.00 0.00 C ATOM 148 CE1 TYR A 10 17.544 1.539 -0.275 1.00 0.00 C ATOM 149 CE2 TYR A 10 15.935 2.906 0.854 1.00 0.00 C ATOM 150 CZ TYR A 10 17.221 2.701 0.395 1.00 0.00 C ATOM 151 OH TYR A 10 18.188 3.660 0.605 1.00 0.00 O ATOM 0 H TYR A 10 12.341 -1.876 -1.320 1.00 0.00 H new ATOM 0 HA TYR A 10 13.759 0.578 -2.180 1.00 0.00 H new ATOM 0 HB2 TYR A 10 13.343 -0.059 0.342 1.00 0.00 H new ATOM 0 HB3 TYR A 10 14.596 -1.254 0.074 1.00 0.00 H new ATOM 0 HD1 TYR A 10 16.828 -0.329 -1.010 1.00 0.00 H new ATOM 0 HD2 TYR A 10 13.966 2.104 0.999 1.00 0.00 H new ATOM 0 HE1 TYR A 10 18.550 1.380 -0.633 1.00 0.00 H new ATOM 0 HE2 TYR A 10 15.684 3.816 1.378 1.00 0.00 H new ATOM 0 HH TYR A 10 17.798 4.417 1.090 1.00 0.00 H new ATOM 161 N SER A 11 15.718 -0.603 -3.194 1.00 0.00 N ATOM 162 CA SER A 11 16.733 -1.302 -3.975 1.00 0.00 C ATOM 163 C SER A 11 17.926 -1.689 -3.107 1.00 0.00 C ATOM 164 O SER A 11 18.757 -0.803 -2.814 1.00 0.00 O ATOM 165 CB SER A 11 17.199 -0.432 -5.143 1.00 0.00 C ATOM 166 OG SER A 11 18.360 -0.972 -5.750 1.00 0.00 O ATOM 167 OXT SER A 11 18.021 -2.877 -2.731 1.00 0.00 O ATOM 0 H SER A 11 15.783 0.414 -3.231 1.00 0.00 H new ATOM 0 HA SER A 11 16.283 -2.215 -4.366 1.00 0.00 H new ATOM 0 HB2 SER A 11 16.402 -0.353 -5.882 1.00 0.00 H new ATOM 0 HB3 SER A 11 17.406 0.578 -4.788 1.00 0.00 H new ATOM 0 HG SER A 11 18.637 -0.398 -6.495 1.00 0.00 H new TER 173 SER A 11