USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 120 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 2 MET CE :methyl 154:sc= 0 (180deg=-0.000139) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.103! USER MOD Single : A 7 ASN : amide:sc= -3.01! C(o=-3!,f=-7.1!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.0572 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS :FLIP no HD1:sc= -0.537 F(o=-2.4,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -18.779 12.754 2.214 1.00 0.00 N ATOM 2 CA PRO A 1 -17.738 11.807 2.670 1.00 0.00 C ATOM 3 C PRO A 1 -16.928 11.303 1.472 1.00 0.00 C ATOM 4 O PRO A 1 -17.430 11.197 0.370 1.00 0.00 O ATOM 5 CB PRO A 1 -18.457 10.645 3.337 1.00 0.00 C ATOM 6 CG PRO A 1 -19.821 10.666 2.723 1.00 0.00 C ATOM 7 CD PRO A 1 -20.110 12.124 2.305 1.00 0.00 C ATOM 0 H2 PRO A 1 -18.594 13.038 1.252 1.00 0.00 H new ATOM 0 H3 PRO A 1 -18.754 13.599 2.785 1.00 0.00 H new ATOM 0 HA PRO A 1 -17.049 12.289 3.364 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -17.949 9.699 3.149 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -18.504 10.772 4.419 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -19.865 10.002 1.860 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -20.569 10.314 3.434 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -20.635 12.166 1.351 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -20.739 12.630 3.038 1.00 0.00 H new ATOM 17 N MET A 2 -15.677 10.992 1.680 1.00 0.00 N ATOM 18 CA MET A 2 -14.837 10.494 0.555 1.00 0.00 C ATOM 19 C MET A 2 -13.789 9.516 1.099 1.00 0.00 C ATOM 20 O MET A 2 -13.637 9.359 2.294 1.00 0.00 O ATOM 21 CB MET A 2 -14.143 11.682 -0.123 1.00 0.00 C ATOM 22 CG MET A 2 -14.408 11.644 -1.631 1.00 0.00 C ATOM 23 SD MET A 2 -14.020 13.259 -2.350 1.00 0.00 S ATOM 24 CE MET A 2 -15.631 14.032 -2.058 1.00 0.00 C ATOM 0 H MET A 2 -15.201 11.061 2.580 1.00 0.00 H new ATOM 0 HA MET A 2 -15.462 9.979 -0.175 1.00 0.00 H new ATOM 0 HB2 MET A 2 -14.511 12.618 0.297 1.00 0.00 H new ATOM 0 HB3 MET A 2 -13.071 11.646 0.068 1.00 0.00 H new ATOM 0 HG2 MET A 2 -13.800 10.870 -2.099 1.00 0.00 H new ATOM 0 HG3 MET A 2 -15.451 11.390 -1.822 1.00 0.00 H new ATOM 0 HE1 MET A 2 -15.508 15.113 -1.986 1.00 0.00 H new ATOM 0 HE2 MET A 2 -16.302 13.797 -2.884 1.00 0.00 H new ATOM 0 HE3 MET A 2 -16.054 13.652 -1.128 1.00 0.00 H new ATOM 34 N THR A 3 -13.071 8.854 0.232 1.00 0.00 N ATOM 35 CA THR A 3 -12.039 7.883 0.702 1.00 0.00 C ATOM 36 C THR A 3 -10.725 8.137 -0.043 1.00 0.00 C ATOM 37 O THR A 3 -10.611 9.070 -0.813 1.00 0.00 O ATOM 38 CB THR A 3 -12.520 6.454 0.425 1.00 0.00 C ATOM 39 OG1 THR A 3 -11.434 5.552 0.576 1.00 0.00 O ATOM 40 CG2 THR A 3 -13.064 6.361 -1.002 1.00 0.00 C ATOM 0 H THR A 3 -13.154 8.943 -0.781 1.00 0.00 H new ATOM 0 HA THR A 3 -11.879 8.009 1.773 1.00 0.00 H new ATOM 0 HB THR A 3 -13.310 6.196 1.130 1.00 0.00 H new ATOM 0 HG1 THR A 3 -11.741 4.638 0.401 1.00 0.00 H new ATOM 0 HG21 THR A 3 -13.405 5.344 -1.196 1.00 0.00 H new ATOM 0 HG22 THR A 3 -13.899 7.052 -1.119 1.00 0.00 H new ATOM 0 HG23 THR A 3 -12.276 6.620 -1.709 1.00 0.00 H new ATOM 48 N LEU A 4 -9.733 7.320 0.178 1.00 0.00 N ATOM 49 CA LEU A 4 -8.432 7.528 -0.522 1.00 0.00 C ATOM 50 C LEU A 4 -8.395 6.670 -1.795 1.00 0.00 C ATOM 51 O LEU A 4 -8.585 5.472 -1.739 1.00 0.00 O ATOM 52 CB LEU A 4 -7.288 7.108 0.401 1.00 0.00 C ATOM 53 CG LEU A 4 -7.409 5.614 0.705 1.00 0.00 C ATOM 54 CD1 LEU A 4 -6.595 4.808 -0.312 1.00 0.00 C ATOM 55 CD2 LEU A 4 -6.879 5.338 2.115 1.00 0.00 C ATOM 0 H LEU A 4 -9.765 6.520 0.810 1.00 0.00 H new ATOM 0 HA LEU A 4 -8.324 8.580 -0.786 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.328 7.319 -0.071 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.321 7.683 1.326 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.456 5.318 0.641 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.685 3.745 -0.090 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.972 5.002 -1.316 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.547 5.103 -0.255 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.964 4.274 2.334 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -5.833 5.638 2.176 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.462 5.905 2.840 1.00 0.00 H new ATOM 67 N PRO A 5 -8.151 7.270 -2.934 1.00 0.00 N ATOM 68 CA PRO A 5 -8.090 6.530 -4.226 1.00 0.00 C ATOM 69 C PRO A 5 -6.789 5.735 -4.367 1.00 0.00 C ATOM 70 O PRO A 5 -5.936 5.771 -3.502 1.00 0.00 O ATOM 71 CB PRO A 5 -8.164 7.630 -5.285 1.00 0.00 C ATOM 72 CG PRO A 5 -7.639 8.860 -4.622 1.00 0.00 C ATOM 73 CD PRO A 5 -7.904 8.711 -3.121 1.00 0.00 C ATOM 0 HA PRO A 5 -8.891 5.796 -4.313 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.569 7.372 -6.161 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.188 7.776 -5.628 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.573 8.976 -4.815 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.133 9.749 -5.014 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.051 9.048 -2.532 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -8.762 9.305 -2.808 1.00 0.00 H new ATOM 81 N GLU A 6 -6.630 5.012 -5.444 1.00 0.00 N ATOM 82 CA GLU A 6 -5.388 4.217 -5.629 1.00 0.00 C ATOM 83 C GLU A 6 -4.176 5.156 -5.646 1.00 0.00 C ATOM 84 O GLU A 6 -3.444 5.227 -6.614 1.00 0.00 O ATOM 85 CB GLU A 6 -5.465 3.444 -6.952 1.00 0.00 C ATOM 86 CG GLU A 6 -6.593 4.009 -7.815 1.00 0.00 C ATOM 87 CD GLU A 6 -6.420 5.522 -7.960 1.00 0.00 C ATOM 88 OE1 GLU A 6 -5.311 5.993 -7.772 1.00 0.00 O ATOM 89 OE2 GLU A 6 -7.401 6.184 -8.258 1.00 0.00 O ATOM 0 H GLU A 6 -7.309 4.940 -6.202 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.283 3.510 -4.806 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.516 3.518 -7.483 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.639 2.386 -6.756 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.585 3.536 -8.797 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.559 3.785 -7.361 1.00 0.00 H new ATOM 96 N ASN A 7 -3.956 5.876 -4.580 1.00 0.00 N ATOM 97 CA ASN A 7 -2.798 6.801 -4.527 1.00 0.00 C ATOM 98 C ASN A 7 -2.495 7.162 -3.070 1.00 0.00 C ATOM 99 O ASN A 7 -2.386 8.318 -2.715 1.00 0.00 O ATOM 100 CB ASN A 7 -3.121 8.069 -5.320 1.00 0.00 C ATOM 101 CG ASN A 7 -2.700 7.886 -6.768 1.00 0.00 C ATOM 102 OD1 ASN A 7 -1.993 6.957 -7.104 1.00 0.00 O ATOM 103 ND2 ASN A 7 -3.113 8.747 -7.644 1.00 0.00 N ATOM 0 H ASN A 7 -4.535 5.860 -3.740 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.925 6.316 -4.964 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.189 8.282 -5.265 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.603 8.924 -4.885 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -2.845 8.647 -8.623 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.706 9.524 -7.355 1.00 0.00 H new ATOM 110 N TYR A 8 -2.360 6.179 -2.223 1.00 0.00 N ATOM 111 CA TYR A 8 -2.066 6.457 -0.788 1.00 0.00 C ATOM 112 C TYR A 8 -1.239 5.306 -0.225 1.00 0.00 C ATOM 113 O TYR A 8 -0.150 5.495 0.283 1.00 0.00 O ATOM 114 CB TYR A 8 -3.380 6.566 -0.014 1.00 0.00 C ATOM 115 CG TYR A 8 -3.147 7.293 1.289 1.00 0.00 C ATOM 116 CD1 TYR A 8 -3.077 8.691 1.307 1.00 0.00 C ATOM 117 CD2 TYR A 8 -3.010 6.570 2.481 1.00 0.00 C ATOM 118 CE1 TYR A 8 -2.868 9.366 2.516 1.00 0.00 C ATOM 119 CE2 TYR A 8 -2.803 7.245 3.690 1.00 0.00 C ATOM 120 CZ TYR A 8 -2.732 8.643 3.708 1.00 0.00 C ATOM 121 OH TYR A 8 -2.530 9.310 4.900 1.00 0.00 O ATOM 0 H TYR A 8 -2.441 5.191 -2.464 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.513 7.392 -0.694 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.121 7.098 -0.610 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.782 5.572 0.181 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.184 9.249 0.389 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.064 5.491 2.467 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.812 10.444 2.529 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.698 6.687 4.609 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.458 8.660 5.630 1.00 0.00 H new ATOM 131 N PHE A 9 -1.747 4.112 -0.320 1.00 0.00 N ATOM 132 CA PHE A 9 -0.999 2.936 0.193 1.00 0.00 C ATOM 133 C PHE A 9 -0.473 2.132 -0.986 1.00 0.00 C ATOM 134 O PHE A 9 -0.302 2.640 -2.076 1.00 0.00 O ATOM 135 CB PHE A 9 -1.934 2.058 1.025 1.00 0.00 C ATOM 136 CG PHE A 9 -2.868 1.302 0.110 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.908 1.977 -0.538 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.700 -0.075 -0.084 1.00 0.00 C ATOM 139 CE1 PHE A 9 -4.782 1.277 -1.379 1.00 0.00 C ATOM 140 CE2 PHE A 9 -3.572 -0.776 -0.927 1.00 0.00 C ATOM 141 CZ PHE A 9 -4.614 -0.100 -1.573 1.00 0.00 C ATOM 0 H PHE A 9 -2.655 3.899 -0.734 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.169 3.272 0.815 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.353 1.359 1.626 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.507 2.674 1.718 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.037 3.039 -0.390 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.898 -0.597 0.417 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.585 1.799 -1.878 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.441 -1.837 -1.078 1.00 0.00 H new ATOM 0 HZ PHE A 9 -5.288 -0.640 -2.221 1.00 0.00 H new ATOM 151 N SER A 10 -0.223 0.882 -0.776 1.00 0.00 N ATOM 152 CA SER A 10 0.283 0.032 -1.884 1.00 0.00 C ATOM 153 C SER A 10 -0.896 -0.347 -2.780 1.00 0.00 C ATOM 154 O SER A 10 -1.432 -1.433 -2.695 1.00 0.00 O ATOM 155 CB SER A 10 0.921 -1.232 -1.306 1.00 0.00 C ATOM 156 OG SER A 10 0.175 -1.661 -0.173 1.00 0.00 O ATOM 0 H SER A 10 -0.346 0.405 0.117 1.00 0.00 H new ATOM 0 HA SER A 10 1.031 0.573 -2.463 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.943 -2.019 -2.060 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.954 -1.034 -1.021 1.00 0.00 H new ATOM 0 HG SER A 10 0.581 -2.472 0.198 1.00 0.00 H new ATOM 162 N GLU A 11 -1.311 0.551 -3.636 1.00 0.00 N ATOM 163 CA GLU A 11 -2.459 0.252 -4.524 1.00 0.00 C ATOM 164 C GLU A 11 -1.986 -0.617 -5.682 1.00 0.00 C ATOM 165 O GLU A 11 -2.526 -0.588 -6.770 1.00 0.00 O ATOM 166 CB GLU A 11 -3.054 1.558 -5.055 1.00 0.00 C ATOM 167 CG GLU A 11 -1.925 2.527 -5.408 1.00 0.00 C ATOM 168 CD GLU A 11 -0.934 1.834 -6.346 1.00 0.00 C ATOM 169 OE1 GLU A 11 -1.204 1.792 -7.535 1.00 0.00 O ATOM 170 OE2 GLU A 11 0.078 1.359 -5.858 1.00 0.00 O ATOM 0 H GLU A 11 -0.900 1.477 -3.754 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.227 -0.282 -3.964 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.666 1.360 -5.935 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.708 2.003 -4.305 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.332 3.418 -5.886 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.416 2.855 -4.502 1.00 0.00 H new ATOM 177 N ARG A 12 -0.988 -1.405 -5.432 1.00 0.00 N ATOM 178 CA ARG A 12 -0.460 -2.314 -6.475 1.00 0.00 C ATOM 179 C ARG A 12 0.386 -3.407 -5.815 1.00 0.00 C ATOM 180 O ARG A 12 0.150 -4.583 -6.012 1.00 0.00 O ATOM 181 CB ARG A 12 0.375 -1.531 -7.493 1.00 0.00 C ATOM 182 CG ARG A 12 -0.294 -1.607 -8.868 1.00 0.00 C ATOM 183 CD ARG A 12 0.619 -0.967 -9.917 1.00 0.00 C ATOM 184 NE ARG A 12 -0.154 0.026 -10.715 1.00 0.00 N ATOM 185 CZ ARG A 12 0.327 1.225 -10.908 1.00 0.00 C ATOM 186 NH1 ARG A 12 1.278 1.413 -11.780 1.00 0.00 N ATOM 187 NH2 ARG A 12 -0.143 2.235 -10.230 1.00 0.00 N ATOM 0 H ARG A 12 -0.507 -1.459 -4.534 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.293 -2.777 -7.004 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.469 -0.491 -7.179 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.384 -1.941 -7.544 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.494 -2.646 -9.130 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.255 -1.093 -8.845 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.463 -0.479 -9.430 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.030 -1.735 -10.573 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.059 -0.230 -11.110 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.646 0.624 -12.311 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.654 2.349 -11.931 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.887 2.089 -9.548 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.234 3.171 -10.382 1.00 0.00 H new ATOM 201 N PRO A 13 1.361 -3.023 -5.028 1.00 0.00 N ATOM 202 CA PRO A 13 2.246 -3.985 -4.326 1.00 0.00 C ATOM 203 C PRO A 13 1.626 -4.482 -3.024 1.00 0.00 C ATOM 204 O PRO A 13 2.301 -4.675 -2.031 1.00 0.00 O ATOM 205 CB PRO A 13 3.505 -3.175 -4.035 1.00 0.00 C ATOM 206 CG PRO A 13 3.066 -1.745 -3.980 1.00 0.00 C ATOM 207 CD PRO A 13 1.730 -1.635 -4.728 1.00 0.00 C ATOM 0 HA PRO A 13 2.432 -4.878 -4.923 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.958 -3.482 -3.092 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.254 -3.324 -4.812 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.953 -1.420 -2.946 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.814 -1.098 -4.437 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.972 -1.146 -4.116 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.833 -1.046 -5.639 1.00 0.00 H new ATOM 215 N TYR A 14 0.346 -4.689 -3.028 1.00 0.00 N ATOM 216 CA TYR A 14 -0.339 -5.178 -1.801 1.00 0.00 C ATOM 217 C TYR A 14 -0.528 -6.693 -1.902 1.00 0.00 C ATOM 218 O TYR A 14 -1.335 -7.177 -2.670 1.00 0.00 O ATOM 219 CB TYR A 14 -1.703 -4.498 -1.670 1.00 0.00 C ATOM 220 CG TYR A 14 -2.605 -4.959 -2.789 1.00 0.00 C ATOM 221 CD1 TYR A 14 -2.556 -4.324 -4.036 1.00 0.00 C ATOM 222 CD2 TYR A 14 -3.490 -6.022 -2.579 1.00 0.00 C ATOM 223 CE1 TYR A 14 -3.393 -4.753 -5.073 1.00 0.00 C ATOM 224 CE2 TYR A 14 -4.326 -6.452 -3.616 1.00 0.00 C ATOM 225 CZ TYR A 14 -4.278 -5.816 -4.863 1.00 0.00 C ATOM 226 OH TYR A 14 -5.104 -6.239 -5.884 1.00 0.00 O ATOM 0 H TYR A 14 -0.263 -4.540 -3.833 1.00 0.00 H new ATOM 0 HA TYR A 14 0.265 -4.942 -0.925 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.150 -4.739 -0.706 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.586 -3.415 -1.706 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.873 -3.503 -4.198 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.528 -6.511 -1.617 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.356 -4.263 -6.035 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.008 -7.274 -3.455 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.654 -6.987 -5.571 1.00 0.00 H new ATOM 236 N HIS A 15 0.213 -7.448 -1.138 1.00 0.00 N ATOM 237 CA HIS A 15 0.075 -8.931 -1.200 1.00 0.00 C ATOM 238 C HIS A 15 0.371 -9.531 0.176 1.00 0.00 C ATOM 239 O HIS A 15 0.343 -8.789 1.143 1.00 0.00 O ATOM 240 CB HIS A 15 1.063 -9.493 -2.224 1.00 0.00 C ATOM 241 CG HIS A 15 2.457 -9.058 -1.865 1.00 0.00 C ATOM 242 ND1 HIS A 15 2.937 -8.270 -0.848 1.00 0.00 N flip ATOM 243 CD2 HIS A 15 3.565 -9.442 -2.602 1.00 0.00 C flip ATOM 244 CE1 HIS A 15 4.321 -8.167 -0.949 1.00 0.00 C flip ATOM 245 NE2 HIS A 15 4.648 -8.892 -2.023 1.00 0.00 N flip ATOM 246 OXT HIS A 15 0.621 -10.724 0.239 1.00 0.00 O ATOM 0 H HIS A 15 0.907 -7.103 -0.475 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.942 -9.188 -1.496 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.004 -10.581 -2.244 1.00 0.00 H new ATOM 0 HB3 HIS A 15 0.807 -9.142 -3.224 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.561 -10.069 -3.481 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.987 -7.619 -0.299 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.602 -9.014 -2.362 1.00 0.00 H new TER 254 HIS A 15