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+ 145:sc= 0.446 (180deg=0.1) 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 -16.011 -3.470 0.253 1.00 0.00 N ATOM 2 CA TYR A 1 -15.373 -2.277 0.871 1.00 0.00 C ATOM 3 C TYR A 1 -14.117 -1.869 0.111 1.00 0.00 C ATOM 4 O TYR A 1 -13.597 -2.632 -0.704 1.00 0.00 O ATOM 5 CB TYR A 1 -15.022 -2.610 2.322 1.00 0.00 C ATOM 6 CG TYR A 1 -16.226 -2.725 3.228 1.00 0.00 C ATOM 7 CD1 TYR A 1 -16.903 -3.931 3.368 1.00 0.00 C ATOM 8 CD2 TYR A 1 -16.685 -1.627 3.943 1.00 0.00 C ATOM 9 CE1 TYR A 1 -18.003 -4.038 4.196 1.00 0.00 C ATOM 10 CE2 TYR A 1 -17.785 -1.726 4.773 1.00 0.00 C ATOM 11 CZ TYR A 1 -18.440 -2.933 4.896 1.00 0.00 C ATOM 12 OH TYR A 1 -19.536 -3.036 5.723 1.00 0.00 O ATOM 0 H1 TYR A 1 -16.428 -4.065 0.997 1.00 0.00 H new ATOM 0 H2 TYR A 1 -16.757 -3.164 -0.404 1.00 0.00 H new ATOM 0 H3 TYR A 1 -15.295 -4.017 -0.267 1.00 0.00 H new ATOM 0 HA TYR A 1 -16.069 -1.439 0.833 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -14.469 -3.549 2.346 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -14.358 -1.839 2.712 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -16.563 -4.798 2.821 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -16.174 -0.680 3.849 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -18.518 -4.982 4.295 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -18.130 -0.863 5.323 1.00 0.00 H new ATOM 0 HH TYR A 1 -19.712 -2.168 6.143 1.00 0.00 H new ATOM 24 N THR A 2 -13.630 -0.665 0.385 1.00 0.00 N ATOM 25 CA THR A 2 -12.432 -0.161 -0.271 1.00 0.00 C ATOM 26 C THR A 2 -11.313 0.057 0.741 1.00 0.00 C ATOM 27 O THR A 2 -11.542 0.582 1.831 1.00 0.00 O ATOM 28 CB THR A 2 -12.734 1.146 -1.004 1.00 0.00 C ATOM 29 OG1 THR A 2 -13.914 1.027 -1.779 1.00 0.00 O ATOM 30 CG2 THR A 2 -11.620 1.584 -1.929 1.00 0.00 C ATOM 0 H THR A 2 -14.047 -0.020 1.057 1.00 0.00 H new ATOM 0 HA THR A 2 -12.105 -0.906 -0.996 1.00 0.00 H new ATOM 0 HB THR A 2 -12.851 1.895 -0.221 1.00 0.00 H new ATOM 0 HG1 THR A 2 -14.090 1.874 -2.239 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.899 2.518 -2.418 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.707 1.734 -1.353 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.451 0.816 -2.684 1.00 0.00 H new ATOM 38 N ILE A 3 -10.104 -0.349 0.375 1.00 0.00 N ATOM 39 CA ILE A 3 -8.951 -0.198 1.252 1.00 0.00 C ATOM 40 C ILE A 3 -7.738 0.277 0.472 1.00 0.00 C ATOM 41 O ILE A 3 -7.472 -0.184 -0.637 1.00 0.00 O ATOM 42 CB ILE A 3 -8.633 -1.515 1.997 1.00 0.00 C ATOM 43 CG1 ILE A 3 -9.656 -1.717 3.105 1.00 0.00 C ATOM 44 CG2 ILE A 3 -7.217 -1.524 2.579 1.00 0.00 C ATOM 45 CD1 ILE A 3 -9.726 -3.141 3.615 1.00 0.00 C ATOM 0 H ILE A 3 -9.897 -0.785 -0.523 1.00 0.00 H new ATOM 0 HA ILE A 3 -9.201 0.557 1.997 1.00 0.00 H new ATOM 0 HB ILE A 3 -8.687 -2.333 1.278 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.415 -1.054 3.936 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.639 -1.423 2.738 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.041 -2.469 3.093 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.492 -1.408 1.774 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -7.109 -0.701 3.286 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.476 -3.209 4.403 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -9.998 -3.808 2.797 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -8.754 -3.433 4.013 1.00 0.00 H new ATOM 57 N ALA A 4 -7.013 1.211 1.066 1.00 0.00 N ATOM 58 CA ALA A 4 -5.821 1.769 0.437 1.00 0.00 C ATOM 59 C ALA A 4 -4.560 1.092 0.957 1.00 0.00 C ATOM 60 O ALA A 4 -4.383 0.925 2.164 1.00 0.00 O ATOM 61 CB ALA A 4 -5.754 3.270 0.682 1.00 0.00 C ATOM 0 H ALA A 4 -7.227 1.601 1.984 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.884 1.586 -0.636 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.860 3.676 0.208 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.638 3.747 0.259 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.716 3.462 1.754 1.00 0.00 H new ATOM 67 N ALA A 5 -3.684 0.702 0.037 1.00 0.00 N ATOM 68 CA ALA A 5 -2.438 0.039 0.401 1.00 0.00 C ATOM 69 C ALA A 5 -1.257 0.634 -0.358 1.00 0.00 C ATOM 70 O ALA A 5 -1.267 0.707 -1.587 1.00 0.00 O ATOM 71 CB ALA A 5 -2.544 -1.456 0.136 1.00 0.00 C ATOM 0 H ALA A 5 -3.814 0.834 -0.966 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.265 0.197 1.465 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.608 -1.942 0.411 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.358 -1.874 0.729 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.743 -1.625 -0.922 1.00 0.00 H new ATOM 77 N LEU A 6 -0.240 1.062 0.384 1.00 0.00 N ATOM 78 CA LEU A 6 0.950 1.652 -0.218 1.00 0.00 C ATOM 79 C LEU A 6 2.123 0.677 -0.186 1.00 0.00 C ATOM 80 O LEU A 6 2.365 0.016 0.823 1.00 0.00 O ATOM 81 CB LEU A 6 1.329 2.945 0.505 1.00 0.00 C ATOM 82 CG LEU A 6 2.589 3.633 -0.025 1.00 0.00 C ATOM 83 CD1 LEU A 6 2.391 4.062 -1.471 1.00 0.00 C ATOM 84 CD2 LEU A 6 2.950 4.827 0.847 1.00 0.00 C ATOM 0 H LEU A 6 -0.217 1.011 1.402 1.00 0.00 H new ATOM 0 HA LEU A 6 0.720 1.879 -1.259 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.494 3.642 0.434 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.471 2.725 1.563 1.00 0.00 H new ATOM 0 HG LEU A 6 3.414 2.922 0.011 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.296 4.550 -1.833 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.180 3.186 -2.085 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.554 4.758 -1.533 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.848 5.305 0.456 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.128 5.542 0.843 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.133 4.490 1.867 1.00 0.00 H new ATOM 96 N LEU A 7 2.846 0.594 -1.297 1.00 0.00 N ATOM 97 CA LEU A 7 3.993 -0.299 -1.395 1.00 0.00 C ATOM 98 C LEU A 7 5.302 0.511 -1.434 1.00 0.00 C ATOM 99 O LEU A 7 5.504 1.323 -2.337 1.00 0.00 O ATOM 100 CB LEU A 7 3.845 -1.176 -2.657 1.00 0.00 C ATOM 101 CG LEU A 7 2.585 -2.043 -2.701 1.00 0.00 C ATOM 102 CD1 LEU A 7 2.576 -2.907 -3.952 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.482 -2.906 -1.450 1.00 0.00 C ATOM 0 H LEU A 7 2.658 1.134 -2.142 1.00 0.00 H new ATOM 0 HA LEU A 7 4.030 -0.945 -0.518 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.852 -0.528 -3.534 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.717 -1.826 -2.733 1.00 0.00 H new ATOM 0 HG LEU A 7 1.717 -1.385 -2.732 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.673 -3.517 -3.966 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.597 -2.269 -4.835 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.452 -3.556 -3.952 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.579 -3.515 -1.501 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.355 -3.556 -1.383 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.438 -2.266 -0.569 1.00 0.00 H new ATOM 115 N SER A 8 6.190 0.287 -0.450 1.00 0.00 N ATOM 116 CA SER A 8 7.446 0.992 -0.393 1.00 0.00 C ATOM 117 C SER A 8 8.588 0.035 -0.686 1.00 0.00 C ATOM 118 O SER A 8 8.965 -0.791 0.145 1.00 0.00 O ATOM 119 CB SER A 8 7.640 1.627 0.987 1.00 0.00 C ATOM 120 OG SER A 8 7.273 2.996 0.976 1.00 0.00 O ATOM 0 H SER A 8 6.045 -0.380 0.308 1.00 0.00 H new ATOM 0 HA SER A 8 7.438 1.783 -1.143 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.040 1.093 1.724 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.682 1.529 1.292 1.00 0.00 H new ATOM 0 HG SER A 8 7.405 3.377 1.869 1.00 0.00 H new ATOM 126 N PRO A 9 9.149 0.151 -1.885 1.00 0.00 N ATOM 127 CA PRO A 9 10.260 -0.687 -2.335 1.00 0.00 C ATOM 128 C PRO A 9 11.568 -0.329 -1.637 1.00 0.00 C ATOM 129 O PRO A 9 11.864 0.844 -1.416 1.00 0.00 O ATOM 130 CB PRO A 9 10.348 -0.388 -3.832 1.00 0.00 C ATOM 131 CG PRO A 9 9.744 0.966 -3.993 1.00 0.00 C ATOM 132 CD PRO A 9 8.709 1.106 -2.907 1.00 0.00 C ATOM 0 HA PRO A 9 10.097 -1.741 -2.110 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.382 -0.402 -4.177 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.807 -1.133 -4.415 1.00 0.00 H new ATOM 0 HG2 PRO A 9 10.504 1.742 -3.907 1.00 0.00 H new ATOM 0 HG3 PRO A 9 9.289 1.073 -4.978 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.673 2.123 -2.516 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.710 0.870 -3.273 1.00 0.00 H new ATOM 140 N TYR A 10 12.345 -1.350 -1.291 1.00 0.00 N ATOM 141 CA TYR A 10 13.621 -1.146 -0.615 1.00 0.00 C ATOM 142 C TYR A 10 14.776 -1.656 -1.471 1.00 0.00 C ATOM 143 O TYR A 10 14.603 -2.557 -2.291 1.00 0.00 O ATOM 144 CB TYR A 10 13.616 -1.857 0.740 1.00 0.00 C ATOM 145 CG TYR A 10 14.059 -0.982 1.891 1.00 0.00 C ATOM 146 CD1 TYR A 10 13.275 0.082 2.323 1.00 0.00 C ATOM 147 CD2 TYR A 10 15.258 -1.222 2.548 1.00 0.00 C ATOM 148 CE1 TYR A 10 13.676 0.881 3.377 1.00 0.00 C ATOM 149 CE2 TYR A 10 15.665 -0.427 3.603 1.00 0.00 C ATOM 150 CZ TYR A 10 14.871 0.622 4.012 1.00 0.00 C ATOM 151 OH TYR A 10 15.274 1.414 5.063 1.00 0.00 O ATOM 0 H TYR A 10 12.113 -2.327 -1.468 1.00 0.00 H new ATOM 0 HA TYR A 10 13.759 -0.076 -0.456 1.00 0.00 H new ATOM 0 HB2 TYR A 10 12.610 -2.226 0.942 1.00 0.00 H new ATOM 0 HB3 TYR A 10 14.270 -2.728 0.685 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.338 0.287 1.827 1.00 0.00 H new ATOM 0 HD2 TYR A 10 15.883 -2.043 2.230 1.00 0.00 H new ATOM 0 HE1 TYR A 10 13.056 1.704 3.701 1.00 0.00 H new ATOM 0 HE2 TYR A 10 16.601 -0.627 4.104 1.00 0.00 H new ATOM 0 HH TYR A 10 16.138 1.096 5.400 1.00 0.00 H new ATOM 161 N SER A 11 15.955 -1.073 -1.277 1.00 0.00 N ATOM 162 CA SER A 11 17.136 -1.470 -2.033 1.00 0.00 C ATOM 163 C SER A 11 18.125 -2.214 -1.143 1.00 0.00 C ATOM 164 O SER A 11 18.215 -1.872 0.055 1.00 0.00 O ATOM 165 CB SER A 11 17.808 -0.241 -2.651 1.00 0.00 C ATOM 166 OG SER A 11 18.941 -0.607 -3.419 1.00 0.00 O ATOM 167 OXT SER A 11 18.800 -3.135 -1.649 1.00 0.00 O ATOM 0 H SER A 11 16.117 -0.325 -0.603 1.00 0.00 H new ATOM 0 HA SER A 11 16.819 -2.141 -2.832 1.00 0.00 H new ATOM 0 HB2 SER A 11 17.094 0.288 -3.282 1.00 0.00 H new ATOM 0 HB3 SER A 11 18.108 0.448 -1.861 1.00 0.00 H new ATOM 0 HG SER A 11 19.349 0.197 -3.803 1.00 0.00 H new TER 173 SER A 11