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+ 153:sc= 0.0961 (180deg=0.0215) 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 -17.199 -0.278 0.786 1.00 0.00 N ATOM 2 CA TYR A 1 -16.051 0.335 1.506 1.00 0.00 C ATOM 3 C TYR A 1 -14.839 0.469 0.593 1.00 0.00 C ATOM 4 O TYR A 1 -14.744 -0.206 -0.432 1.00 0.00 O ATOM 5 CB TYR A 1 -15.709 -0.536 2.717 1.00 0.00 C ATOM 6 CG TYR A 1 -16.535 -0.220 3.943 1.00 0.00 C ATOM 7 CD1 TYR A 1 -17.826 -0.718 4.080 1.00 0.00 C ATOM 8 CD2 TYR A 1 -16.029 0.577 4.961 1.00 0.00 C ATOM 9 CE1 TYR A 1 -18.587 -0.429 5.196 1.00 0.00 C ATOM 10 CE2 TYR A 1 -16.784 0.870 6.083 1.00 0.00 C ATOM 11 CZ TYR A 1 -18.062 0.364 6.194 1.00 0.00 C ATOM 12 OH TYR A 1 -18.818 0.653 7.307 1.00 0.00 O ATOM 0 H1 TYR A 1 -17.813 -0.769 1.467 1.00 0.00 H new ATOM 0 H2 TYR A 1 -17.742 0.465 0.302 1.00 0.00 H new ATOM 0 H3 TYR A 1 -16.845 -0.960 0.085 1.00 0.00 H new ATOM 0 HA TYR A 1 -16.328 1.337 1.834 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -15.853 -1.584 2.453 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -14.653 -0.410 2.958 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -18.240 -1.341 3.301 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -15.029 0.975 4.876 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -19.589 -0.822 5.286 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -16.375 1.491 6.866 1.00 0.00 H new ATOM 0 HH TYR A 1 -18.301 1.222 7.915 1.00 0.00 H new ATOM 24 N THR A 2 -13.916 1.346 0.969 1.00 0.00 N ATOM 25 CA THR A 2 -12.711 1.573 0.180 1.00 0.00 C ATOM 26 C THR A 2 -11.457 1.240 0.985 1.00 0.00 C ATOM 27 O THR A 2 -11.345 1.600 2.157 1.00 0.00 O ATOM 28 CB THR A 2 -12.659 3.026 -0.295 1.00 0.00 C ATOM 29 OG1 THR A 2 -13.831 3.357 -1.019 1.00 0.00 O ATOM 30 CG2 THR A 2 -11.473 3.324 -1.184 1.00 0.00 C ATOM 0 H THR A 2 -13.979 1.912 1.815 1.00 0.00 H new ATOM 0 HA THR A 2 -12.744 0.914 -0.687 1.00 0.00 H new ATOM 0 HB THR A 2 -12.571 3.623 0.612 1.00 0.00 H new ATOM 0 HG1 THR A 2 -13.781 4.290 -1.313 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.498 4.371 -1.485 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.550 3.125 -0.639 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.515 2.691 -2.070 1.00 0.00 H new ATOM 38 N ILE A 3 -10.517 0.550 0.346 1.00 0.00 N ATOM 39 CA ILE A 3 -9.268 0.166 0.996 1.00 0.00 C ATOM 40 C ILE A 3 -8.073 0.484 0.111 1.00 0.00 C ATOM 41 O ILE A 3 -8.102 0.263 -1.100 1.00 0.00 O ATOM 42 CB ILE A 3 -9.250 -1.335 1.359 1.00 0.00 C ATOM 43 CG1 ILE A 3 -10.095 -1.576 2.602 1.00 0.00 C ATOM 44 CG2 ILE A 3 -7.825 -1.830 1.588 1.00 0.00 C ATOM 45 CD1 ILE A 3 -10.346 -3.041 2.886 1.00 0.00 C ATOM 0 H ILE A 3 -10.597 0.245 -0.624 1.00 0.00 H new ATOM 0 HA ILE A 3 -9.200 0.746 1.916 1.00 0.00 H new ATOM 0 HB ILE A 3 -9.670 -1.894 0.523 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.598 -1.127 3.462 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -11.052 -1.067 2.485 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.844 -2.890 1.842 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -7.239 -1.685 0.680 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -7.372 -1.269 2.406 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.954 -3.138 3.785 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -10.871 -3.490 2.043 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -9.394 -3.551 3.035 1.00 0.00 H new ATOM 57 N ALA A 4 -7.022 1.002 0.727 1.00 0.00 N ATOM 58 CA ALA A 4 -5.808 1.352 0.000 1.00 0.00 C ATOM 59 C ALA A 4 -4.568 0.827 0.715 1.00 0.00 C ATOM 60 O ALA A 4 -4.462 0.912 1.939 1.00 0.00 O ATOM 61 CB ALA A 4 -5.718 2.860 -0.179 1.00 0.00 C ATOM 0 H ALA A 4 -6.983 1.190 1.729 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.854 0.882 -0.982 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.807 3.108 -0.723 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.583 3.212 -0.740 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.699 3.342 0.798 1.00 0.00 H new ATOM 67 N ALA A 5 -3.632 0.285 -0.057 1.00 0.00 N ATOM 68 CA ALA A 5 -2.396 -0.255 0.500 1.00 0.00 C ATOM 69 C ALA A 5 -1.186 0.518 -0.014 1.00 0.00 C ATOM 70 O ALA A 5 -1.121 0.876 -1.189 1.00 0.00 O ATOM 71 CB ALA A 5 -2.267 -1.733 0.166 1.00 0.00 C ATOM 0 H ALA A 5 -3.706 0.208 -1.071 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.432 -0.145 1.584 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.340 -2.122 0.588 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.113 -2.276 0.587 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.255 -1.862 -0.916 1.00 0.00 H new ATOM 77 N LEU A 6 -0.232 0.777 0.874 1.00 0.00 N ATOM 78 CA LEU A 6 0.973 1.512 0.507 1.00 0.00 C ATOM 79 C LEU A 6 2.213 0.633 0.622 1.00 0.00 C ATOM 80 O LEU A 6 2.531 0.127 1.698 1.00 0.00 O ATOM 81 CB LEU A 6 1.128 2.748 1.395 1.00 0.00 C ATOM 82 CG LEU A 6 2.382 3.582 1.128 1.00 0.00 C ATOM 83 CD1 LEU A 6 2.456 3.981 -0.338 1.00 0.00 C ATOM 84 CD2 LEU A 6 2.402 4.814 2.019 1.00 0.00 C ATOM 0 H LEU A 6 -0.270 0.489 1.852 1.00 0.00 H new ATOM 0 HA LEU A 6 0.872 1.824 -0.532 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.252 3.384 1.263 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.137 2.429 2.437 1.00 0.00 H new ATOM 0 HG LEU A 6 3.256 2.974 1.362 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.355 4.574 -0.509 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.489 3.085 -0.958 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.577 4.571 -0.599 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.301 5.396 1.816 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.522 5.424 1.816 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.398 4.507 3.065 1.00 0.00 H new ATOM 96 N LEU A 7 2.913 0.460 -0.496 1.00 0.00 N ATOM 97 CA LEU A 7 4.125 -0.351 -0.526 1.00 0.00 C ATOM 98 C LEU A 7 5.218 0.359 -1.345 1.00 0.00 C ATOM 99 O LEU A 7 5.029 0.630 -2.530 1.00 0.00 O ATOM 100 CB LEU A 7 3.795 -1.735 -1.127 1.00 0.00 C ATOM 101 CG LEU A 7 2.738 -2.535 -0.366 1.00 0.00 C ATOM 102 CD1 LEU A 7 2.543 -3.902 -1.006 1.00 0.00 C ATOM 103 CD2 LEU A 7 3.127 -2.676 1.098 1.00 0.00 C ATOM 0 H LEU A 7 2.660 0.872 -1.394 1.00 0.00 H new ATOM 0 HA LEU A 7 4.502 -0.487 0.488 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.455 -1.597 -2.153 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.712 -2.323 -1.171 1.00 0.00 H new ATOM 0 HG LEU A 7 1.792 -1.995 -0.417 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.787 -4.459 -0.452 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.217 -3.777 -2.039 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.485 -4.451 -0.986 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.363 -3.248 1.624 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.083 -3.194 1.172 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.214 -1.687 1.548 1.00 0.00 H new ATOM 115 N SER A 8 6.362 0.662 -0.708 1.00 0.00 N ATOM 116 CA SER A 8 7.446 1.331 -1.382 1.00 0.00 C ATOM 117 C SER A 8 8.746 0.580 -1.149 1.00 0.00 C ATOM 118 O SER A 8 9.331 0.626 -0.066 1.00 0.00 O ATOM 119 CB SER A 8 7.580 2.769 -0.880 1.00 0.00 C ATOM 120 OG SER A 8 6.314 3.315 -0.551 1.00 0.00 O ATOM 0 H SER A 8 6.543 0.447 0.273 1.00 0.00 H new ATOM 0 HA SER A 8 7.231 1.351 -2.450 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.228 2.793 -0.004 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.056 3.382 -1.646 1.00 0.00 H new ATOM 0 HG SER A 8 6.427 4.234 -0.231 1.00 0.00 H new ATOM 126 N PRO A 9 9.201 -0.122 -2.182 1.00 0.00 N ATOM 127 CA PRO A 9 10.434 -0.906 -2.144 1.00 0.00 C ATOM 128 C PRO A 9 11.679 -0.037 -2.291 1.00 0.00 C ATOM 129 O PRO A 9 11.723 0.862 -3.132 1.00 0.00 O ATOM 130 CB PRO A 9 10.284 -1.836 -3.346 1.00 0.00 C ATOM 131 CG PRO A 9 9.432 -1.076 -4.306 1.00 0.00 C ATOM 132 CD PRO A 9 8.511 -0.220 -3.472 1.00 0.00 C ATOM 0 HA PRO A 9 10.565 -1.425 -1.194 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.253 -2.079 -3.782 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.817 -2.779 -3.062 1.00 0.00 H new ATOM 0 HG2 PRO A 9 10.044 -0.460 -4.965 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.863 -1.754 -4.941 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.361 0.762 -3.921 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.527 -0.676 -3.366 1.00 0.00 H new ATOM 140 N TYR A 10 12.688 -0.306 -1.469 1.00 0.00 N ATOM 141 CA TYR A 10 13.931 0.455 -1.509 1.00 0.00 C ATOM 142 C TYR A 10 15.137 -0.474 -1.606 1.00 0.00 C ATOM 143 O TYR A 10 15.093 -1.615 -1.148 1.00 0.00 O ATOM 144 CB TYR A 10 14.054 1.336 -0.264 1.00 0.00 C ATOM 145 CG TYR A 10 13.251 2.615 -0.345 1.00 0.00 C ATOM 146 CD1 TYR A 10 13.762 3.740 -0.980 1.00 0.00 C ATOM 147 CD2 TYR A 10 11.982 2.698 0.216 1.00 0.00 C ATOM 148 CE1 TYR A 10 13.032 4.910 -1.054 1.00 0.00 C ATOM 149 CE2 TYR A 10 11.246 3.865 0.145 1.00 0.00 C ATOM 150 CZ TYR A 10 11.775 4.968 -0.491 1.00 0.00 C ATOM 151 OH TYR A 10 11.046 6.132 -0.563 1.00 0.00 O ATOM 0 H TYR A 10 12.669 -1.046 -0.767 1.00 0.00 H new ATOM 0 HA TYR A 10 13.910 1.088 -2.396 1.00 0.00 H new ATOM 0 HB2 TYR A 10 13.728 0.767 0.607 1.00 0.00 H new ATOM 0 HB3 TYR A 10 15.104 1.585 -0.108 1.00 0.00 H new ATOM 0 HD1 TYR A 10 14.746 3.699 -1.423 1.00 0.00 H new ATOM 0 HD2 TYR A 10 11.565 1.836 0.716 1.00 0.00 H new ATOM 0 HE1 TYR A 10 13.444 5.776 -1.551 1.00 0.00 H new ATOM 0 HE2 TYR A 10 10.261 3.913 0.586 1.00 0.00 H new ATOM 0 HH TYR A 10 10.182 6.005 -0.118 1.00 0.00 H new ATOM 161 N SER A 11 16.215 0.024 -2.205 1.00 0.00 N ATOM 162 CA SER A 11 17.435 -0.759 -2.360 1.00 0.00 C ATOM 163 C SER A 11 18.615 0.137 -2.717 1.00 0.00 C ATOM 164 O SER A 11 18.441 1.031 -3.571 1.00 0.00 O ATOM 165 CB SER A 11 17.245 -1.825 -3.440 1.00 0.00 C ATOM 166 OG SER A 11 16.438 -1.342 -4.500 1.00 0.00 O ATOM 167 OXT SER A 11 19.703 -0.061 -2.136 1.00 0.00 O ATOM 0 H SER A 11 16.268 0.967 -2.591 1.00 0.00 H new ATOM 0 HA SER A 11 17.648 -1.247 -1.409 1.00 0.00 H new ATOM 0 HB2 SER A 11 18.217 -2.130 -3.829 1.00 0.00 H new ATOM 0 HB3 SER A 11 16.784 -2.711 -3.003 1.00 0.00 H new ATOM 0 HG SER A 11 16.334 -2.043 -5.177 1.00 0.00 H new TER 173 SER A 11