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+ 144:sc= 0.176 (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= 0.0149 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 -16.086 -2.722 -2.932 1.00 0.00 N ATOM 2 CA TYR A 1 -15.189 -2.524 -1.759 1.00 0.00 C ATOM 3 C TYR A 1 -14.050 -1.564 -2.088 1.00 0.00 C ATOM 4 O TYR A 1 -13.731 -1.339 -3.256 1.00 0.00 O ATOM 5 CB TYR A 1 -14.620 -3.881 -1.334 1.00 0.00 C ATOM 6 CG TYR A 1 -15.639 -4.785 -0.678 1.00 0.00 C ATOM 7 CD1 TYR A 1 -15.932 -4.668 0.676 1.00 0.00 C ATOM 8 CD2 TYR A 1 -16.308 -5.757 -1.412 1.00 0.00 C ATOM 9 CE1 TYR A 1 -16.862 -5.494 1.278 1.00 0.00 C ATOM 10 CE2 TYR A 1 -17.240 -6.585 -0.817 1.00 0.00 C ATOM 11 CZ TYR A 1 -17.514 -6.449 0.527 1.00 0.00 C ATOM 12 OH TYR A 1 -18.441 -7.272 1.124 1.00 0.00 O ATOM 0 H1 TYR A 1 -16.420 -3.707 -2.951 1.00 0.00 H new ATOM 0 H2 TYR A 1 -16.902 -2.081 -2.858 1.00 0.00 H new ATOM 0 H3 TYR A 1 -15.563 -2.517 -3.807 1.00 0.00 H new ATOM 0 HA TYR A 1 -15.768 -2.087 -0.945 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -14.210 -4.384 -2.210 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -13.792 -3.719 -0.643 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -15.425 -3.920 1.267 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -16.096 -5.867 -2.465 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -17.077 -5.392 2.331 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -17.751 -7.335 -1.402 1.00 0.00 H new ATOM 0 HH TYR A 1 -18.809 -7.888 0.457 1.00 0.00 H new ATOM 24 N THR A 2 -13.438 -1.004 -1.051 1.00 0.00 N ATOM 25 CA THR A 2 -12.332 -0.073 -1.228 1.00 0.00 C ATOM 26 C THR A 2 -11.203 -0.385 -0.251 1.00 0.00 C ATOM 27 O THR A 2 -11.441 -0.609 0.935 1.00 0.00 O ATOM 28 CB THR A 2 -12.810 1.366 -1.034 1.00 0.00 C ATOM 29 OG1 THR A 2 -13.957 1.626 -1.822 1.00 0.00 O ATOM 30 CG2 THR A 2 -11.763 2.398 -1.395 1.00 0.00 C ATOM 0 H THR A 2 -13.690 -1.179 -0.078 1.00 0.00 H new ATOM 0 HA THR A 2 -11.953 -0.184 -2.244 1.00 0.00 H new ATOM 0 HB THR A 2 -13.034 1.454 0.029 1.00 0.00 H new ATOM 0 HG1 THR A 2 -14.247 2.551 -1.682 1.00 0.00 H new ATOM 0 HG21 THR A 2 -12.167 3.398 -1.234 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.882 2.257 -0.768 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.485 2.283 -2.443 1.00 0.00 H new ATOM 38 N ILE A 3 -9.975 -0.405 -0.758 1.00 0.00 N ATOM 39 CA ILE A 3 -8.813 -0.697 0.071 1.00 0.00 C ATOM 40 C ILE A 3 -7.647 0.218 -0.267 1.00 0.00 C ATOM 41 O ILE A 3 -7.376 0.496 -1.435 1.00 0.00 O ATOM 42 CB ILE A 3 -8.369 -2.167 -0.068 1.00 0.00 C ATOM 43 CG1 ILE A 3 -9.335 -3.065 0.691 1.00 0.00 C ATOM 44 CG2 ILE A 3 -6.947 -2.364 0.446 1.00 0.00 C ATOM 45 CD1 ILE A 3 -9.210 -4.530 0.326 1.00 0.00 C ATOM 0 H ILE A 3 -9.759 -0.223 -1.738 1.00 0.00 H new ATOM 0 HA ILE A 3 -9.114 -0.520 1.103 1.00 0.00 H new ATOM 0 HB ILE A 3 -8.380 -2.434 -1.125 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.162 -2.949 1.761 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.355 -2.735 0.495 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -6.662 -3.410 0.335 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.263 -1.739 -0.128 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -6.898 -2.084 1.498 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -9.928 -5.112 0.904 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -9.412 -4.659 -0.737 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -8.200 -4.875 0.548 1.00 0.00 H new ATOM 57 N ALA A 4 -6.966 0.683 0.767 1.00 0.00 N ATOM 58 CA ALA A 4 -5.824 1.573 0.589 1.00 0.00 C ATOM 59 C ALA A 4 -4.566 0.995 1.228 1.00 0.00 C ATOM 60 O ALA A 4 -4.526 0.743 2.431 1.00 0.00 O ATOM 61 CB ALA A 4 -6.129 2.946 1.169 1.00 0.00 C ATOM 0 H ALA A 4 -7.182 0.461 1.739 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.640 1.674 -0.481 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.268 3.600 1.029 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.994 3.372 0.661 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.344 2.852 2.233 1.00 0.00 H new ATOM 67 N ALA A 5 -3.538 0.795 0.411 1.00 0.00 N ATOM 68 CA ALA A 5 -2.273 0.255 0.891 1.00 0.00 C ATOM 69 C ALA A 5 -1.097 0.941 0.209 1.00 0.00 C ATOM 70 O ALA A 5 -1.065 1.072 -1.015 1.00 0.00 O ATOM 71 CB ALA A 5 -2.221 -1.247 0.660 1.00 0.00 C ATOM 0 H ALA A 5 -3.557 0.999 -0.588 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.202 0.447 1.962 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.271 -1.638 1.023 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.040 -1.726 1.197 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.315 -1.455 -0.406 1.00 0.00 H new ATOM 77 N LEU A 6 -0.131 1.384 1.006 1.00 0.00 N ATOM 78 CA LEU A 6 1.045 2.062 0.475 1.00 0.00 C ATOM 79 C LEU A 6 2.320 1.296 0.815 1.00 0.00 C ATOM 80 O LEU A 6 2.766 1.289 1.963 1.00 0.00 O ATOM 81 CB LEU A 6 1.127 3.489 1.026 1.00 0.00 C ATOM 82 CG LEU A 6 2.403 4.253 0.667 1.00 0.00 C ATOM 83 CD1 LEU A 6 2.594 4.299 -0.843 1.00 0.00 C ATOM 84 CD2 LEU A 6 2.360 5.659 1.246 1.00 0.00 C ATOM 0 H LEU A 6 -0.139 1.286 2.021 1.00 0.00 H new ATOM 0 HA LEU A 6 0.951 2.103 -0.610 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.269 4.053 0.659 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.040 3.448 2.112 1.00 0.00 H new ATOM 0 HG LEU A 6 3.254 3.728 1.101 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.507 4.847 -1.078 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.670 3.283 -1.231 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.742 4.800 -1.302 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.275 6.189 0.982 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.501 6.193 0.841 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.274 5.603 2.331 1.00 0.00 H new ATOM 96 N LEU A 7 2.905 0.660 -0.194 1.00 0.00 N ATOM 97 CA LEU A 7 4.131 -0.105 -0.008 1.00 0.00 C ATOM 98 C LEU A 7 5.203 0.360 -1.010 1.00 0.00 C ATOM 99 O LEU A 7 5.001 0.279 -2.222 1.00 0.00 O ATOM 100 CB LEU A 7 3.825 -1.608 -0.180 1.00 0.00 C ATOM 101 CG LEU A 7 2.790 -2.175 0.793 1.00 0.00 C ATOM 102 CD1 LEU A 7 2.623 -3.671 0.581 1.00 0.00 C ATOM 103 CD2 LEU A 7 3.194 -1.879 2.229 1.00 0.00 C ATOM 0 H LEU A 7 2.549 0.660 -1.150 1.00 0.00 H new ATOM 0 HA LEU A 7 4.519 0.061 0.997 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.475 -1.777 -1.198 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.753 -2.167 -0.065 1.00 0.00 H new ATOM 0 HG LEU A 7 1.832 -1.693 0.599 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.883 -4.057 1.282 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.289 -3.859 -0.439 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.577 -4.171 0.749 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.447 -2.289 2.909 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.162 -2.335 2.436 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.262 -0.801 2.373 1.00 0.00 H new ATOM 115 N SER A 8 6.345 0.850 -0.499 1.00 0.00 N ATOM 116 CA SER A 8 7.412 1.316 -1.347 1.00 0.00 C ATOM 117 C SER A 8 8.561 0.322 -1.330 1.00 0.00 C ATOM 118 O SER A 8 9.315 0.228 -0.362 1.00 0.00 O ATOM 119 CB SER A 8 7.904 2.687 -0.879 1.00 0.00 C ATOM 120 OG SER A 8 7.820 2.802 0.531 1.00 0.00 O ATOM 0 H SER A 8 6.536 0.926 0.500 1.00 0.00 H new ATOM 0 HA SER A 8 7.033 1.408 -2.365 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.935 2.836 -1.199 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.309 3.471 -1.348 1.00 0.00 H new ATOM 0 HG SER A 8 8.141 3.686 0.807 1.00 0.00 H new ATOM 126 N PRO A 9 8.692 -0.427 -2.418 1.00 0.00 N ATOM 127 CA PRO A 9 9.739 -1.435 -2.582 1.00 0.00 C ATOM 128 C PRO A 9 11.086 -0.817 -2.943 1.00 0.00 C ATOM 129 O PRO A 9 11.150 0.184 -3.656 1.00 0.00 O ATOM 130 CB PRO A 9 9.215 -2.287 -3.736 1.00 0.00 C ATOM 131 CG PRO A 9 8.383 -1.351 -4.546 1.00 0.00 C ATOM 132 CD PRO A 9 7.792 -0.358 -3.576 1.00 0.00 C ATOM 0 HA PRO A 9 9.922 -1.994 -1.665 1.00 0.00 H new ATOM 0 HB2 PRO A 9 10.032 -2.702 -4.325 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.625 -3.128 -3.372 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.988 -0.846 -5.299 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.598 -1.889 -5.077 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.760 0.646 -4.000 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.770 -0.622 -3.305 1.00 0.00 H new ATOM 140 N TYR A 10 12.161 -1.420 -2.445 1.00 0.00 N ATOM 141 CA TYR A 10 13.505 -0.927 -2.717 1.00 0.00 C ATOM 142 C TYR A 10 14.457 -2.083 -3.006 1.00 0.00 C ATOM 143 O TYR A 10 14.584 -3.011 -2.207 1.00 0.00 O ATOM 144 CB TYR A 10 14.017 -0.104 -1.534 1.00 0.00 C ATOM 145 CG TYR A 10 14.157 1.371 -1.835 1.00 0.00 C ATOM 146 CD1 TYR A 10 15.035 1.820 -2.815 1.00 0.00 C ATOM 147 CD2 TYR A 10 13.412 2.316 -1.141 1.00 0.00 C ATOM 148 CE1 TYR A 10 15.165 3.168 -3.093 1.00 0.00 C ATOM 149 CE2 TYR A 10 13.536 3.665 -1.413 1.00 0.00 C ATOM 150 CZ TYR A 10 14.414 4.085 -2.389 1.00 0.00 C ATOM 151 OH TYR A 10 14.541 5.428 -2.663 1.00 0.00 O ATOM 0 H TYR A 10 12.127 -2.249 -1.852 1.00 0.00 H new ATOM 0 HA TYR A 10 13.463 -0.288 -3.599 1.00 0.00 H new ATOM 0 HB2 TYR A 10 13.336 -0.231 -0.693 1.00 0.00 H new ATOM 0 HB3 TYR A 10 14.985 -0.496 -1.222 1.00 0.00 H new ATOM 0 HD1 TYR A 10 15.625 1.104 -3.368 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.724 1.990 -0.375 1.00 0.00 H new ATOM 0 HE1 TYR A 10 15.851 3.501 -3.858 1.00 0.00 H new ATOM 0 HE2 TYR A 10 12.948 4.386 -0.864 1.00 0.00 H new ATOM 0 HH TYR A 10 13.942 5.939 -2.080 1.00 0.00 H new ATOM 161 N SER A 11 15.123 -2.021 -4.153 1.00 0.00 N ATOM 162 CA SER A 11 16.062 -3.064 -4.549 1.00 0.00 C ATOM 163 C SER A 11 17.447 -2.803 -3.963 1.00 0.00 C ATOM 164 O SER A 11 18.174 -1.954 -4.521 1.00 0.00 O ATOM 165 CB SER A 11 16.147 -3.152 -6.076 1.00 0.00 C ATOM 166 OG SER A 11 15.636 -4.389 -6.544 1.00 0.00 O ATOM 167 OXT SER A 11 17.792 -3.450 -2.952 1.00 0.00 O ATOM 0 H SER A 11 15.030 -1.260 -4.825 1.00 0.00 H new ATOM 0 HA SER A 11 15.697 -4.014 -4.158 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.586 -2.331 -6.523 1.00 0.00 H new ATOM 0 HB3 SER A 11 17.184 -3.040 -6.393 1.00 0.00 H new ATOM 0 HG SER A 11 15.700 -4.420 -7.521 1.00 0.00 H new TER 173 SER A 11