USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=5 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 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.197 USER MOD Single : A 7 ASN : amide:sc= -2.52! C(o=-2.5!,f=-6.3!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot -47:sc= 0.576 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS :FLIP no HD1:sc= -1.67 F(o=-3.6!,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -16.600 -1.449 -2.041 1.00 0.00 N ATOM 2 CA PRO A 1 -16.703 -2.008 -3.406 1.00 0.00 C ATOM 3 C PRO A 1 -15.360 -1.878 -4.127 1.00 0.00 C ATOM 4 O PRO A 1 -14.499 -2.727 -4.012 1.00 0.00 O ATOM 5 CB PRO A 1 -17.766 -1.203 -4.135 1.00 0.00 C ATOM 6 CG PRO A 1 -17.784 0.107 -3.413 1.00 0.00 C ATOM 7 CD PRO A 1 -17.323 -0.165 -1.965 1.00 0.00 C ATOM 0 H2 PRO A 1 -15.620 -1.311 -1.794 1.00 0.00 H new ATOM 0 H3 PRO A 1 -16.988 -2.107 -1.365 1.00 0.00 H new ATOM 0 HA PRO A 1 -16.967 -3.065 -3.376 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -17.518 -1.075 -5.189 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -18.738 -1.695 -4.094 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -17.122 0.824 -3.899 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -18.785 0.539 -3.424 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -16.677 0.633 -1.598 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -18.172 -0.227 -1.284 1.00 0.00 H new ATOM 17 N MET A 2 -15.175 -0.822 -4.869 1.00 0.00 N ATOM 18 CA MET A 2 -13.887 -0.639 -5.597 1.00 0.00 C ATOM 19 C MET A 2 -12.737 -0.555 -4.591 1.00 0.00 C ATOM 20 O MET A 2 -12.893 -0.862 -3.426 1.00 0.00 O ATOM 21 CB MET A 2 -13.942 0.652 -6.417 1.00 0.00 C ATOM 22 CG MET A 2 -15.177 0.636 -7.319 1.00 0.00 C ATOM 23 SD MET A 2 -15.582 2.329 -7.819 1.00 0.00 S ATOM 24 CE MET A 2 -14.849 2.260 -9.472 1.00 0.00 C ATOM 0 H MET A 2 -15.859 -0.078 -5.003 1.00 0.00 H new ATOM 0 HA MET A 2 -13.725 -1.486 -6.263 1.00 0.00 H new ATOM 0 HB2 MET A 2 -13.976 1.515 -5.753 1.00 0.00 H new ATOM 0 HB3 MET A 2 -13.040 0.750 -7.021 1.00 0.00 H new ATOM 0 HG2 MET A 2 -14.990 0.021 -8.199 1.00 0.00 H new ATOM 0 HG3 MET A 2 -16.020 0.190 -6.791 1.00 0.00 H new ATOM 0 HE1 MET A 2 -14.986 3.219 -9.971 1.00 0.00 H new ATOM 0 HE2 MET A 2 -13.784 2.043 -9.389 1.00 0.00 H new ATOM 0 HE3 MET A 2 -15.335 1.476 -10.053 1.00 0.00 H new ATOM 34 N THR A 3 -11.582 -0.141 -5.035 1.00 0.00 N ATOM 35 CA THR A 3 -10.418 -0.034 -4.111 1.00 0.00 C ATOM 36 C THR A 3 -9.919 1.409 -4.091 1.00 0.00 C ATOM 37 O THR A 3 -10.580 2.313 -4.564 1.00 0.00 O ATOM 38 CB THR A 3 -9.297 -0.956 -4.597 1.00 0.00 C ATOM 39 OG1 THR A 3 -8.177 -0.835 -3.732 1.00 0.00 O ATOM 40 CG2 THR A 3 -8.891 -0.562 -6.018 1.00 0.00 C ATOM 0 H THR A 3 -11.394 0.128 -6.001 1.00 0.00 H new ATOM 0 HA THR A 3 -10.720 -0.328 -3.106 1.00 0.00 H new ATOM 0 HB THR A 3 -9.648 -1.988 -4.594 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.459 -1.426 -4.041 1.00 0.00 H new ATOM 0 HG21 THR A 3 -8.093 -1.219 -6.364 1.00 0.00 H new ATOM 0 HG22 THR A 3 -9.751 -0.656 -6.681 1.00 0.00 H new ATOM 0 HG23 THR A 3 -8.540 0.470 -6.023 1.00 0.00 H new ATOM 48 N LEU A 4 -8.758 1.633 -3.545 1.00 0.00 N ATOM 49 CA LEU A 4 -8.216 3.019 -3.493 1.00 0.00 C ATOM 50 C LEU A 4 -7.622 3.379 -4.859 1.00 0.00 C ATOM 51 O LEU A 4 -7.013 2.554 -5.512 1.00 0.00 O ATOM 52 CB LEU A 4 -7.122 3.098 -2.427 1.00 0.00 C ATOM 53 CG LEU A 4 -7.722 2.788 -1.052 1.00 0.00 C ATOM 54 CD1 LEU A 4 -6.928 1.659 -0.391 1.00 0.00 C ATOM 55 CD2 LEU A 4 -7.656 4.039 -0.173 1.00 0.00 C ATOM 0 H LEU A 4 -8.160 0.917 -3.132 1.00 0.00 H new ATOM 0 HA LEU A 4 -9.016 3.716 -3.245 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.325 2.390 -2.656 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.674 4.092 -2.424 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.761 2.481 -1.170 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.355 1.438 0.587 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.974 0.767 -1.016 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.889 1.966 -0.273 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.083 3.819 0.806 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.617 4.346 -0.055 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.221 4.844 -0.643 1.00 0.00 H new ATOM 67 N PRO A 5 -7.799 4.602 -5.291 1.00 0.00 N ATOM 68 CA PRO A 5 -7.274 5.074 -6.605 1.00 0.00 C ATOM 69 C PRO A 5 -5.757 5.278 -6.584 1.00 0.00 C ATOM 70 O PRO A 5 -5.280 6.395 -6.589 1.00 0.00 O ATOM 71 CB PRO A 5 -7.985 6.410 -6.825 1.00 0.00 C ATOM 72 CG PRO A 5 -8.338 6.903 -5.460 1.00 0.00 C ATOM 73 CD PRO A 5 -8.521 5.668 -4.576 1.00 0.00 C ATOM 0 HA PRO A 5 -7.457 4.347 -7.396 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.338 7.118 -7.343 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.876 6.284 -7.439 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.551 7.547 -5.066 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -9.252 7.497 -5.488 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -8.110 5.828 -3.579 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.575 5.420 -4.451 1.00 0.00 H new ATOM 81 N GLU A 6 -5.005 4.204 -6.560 1.00 0.00 N ATOM 82 CA GLU A 6 -3.512 4.307 -6.536 1.00 0.00 C ATOM 83 C GLU A 6 -3.087 5.678 -6.007 1.00 0.00 C ATOM 84 O GLU A 6 -2.467 6.460 -6.701 1.00 0.00 O ATOM 85 CB GLU A 6 -2.956 4.106 -7.950 1.00 0.00 C ATOM 86 CG GLU A 6 -3.317 5.308 -8.824 1.00 0.00 C ATOM 87 CD GLU A 6 -3.678 4.826 -10.231 1.00 0.00 C ATOM 88 OE1 GLU A 6 -4.316 3.791 -10.336 1.00 0.00 O ATOM 89 OE2 GLU A 6 -3.314 5.502 -11.179 1.00 0.00 O ATOM 0 H GLU A 6 -5.366 3.250 -6.556 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.116 3.534 -5.878 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.873 3.985 -7.911 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.363 3.193 -8.385 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.156 5.850 -8.387 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.478 6.003 -8.870 1.00 0.00 H new ATOM 96 N ASN A 7 -3.418 5.974 -4.782 1.00 0.00 N ATOM 97 CA ASN A 7 -3.039 7.288 -4.201 1.00 0.00 C ATOM 98 C ASN A 7 -3.118 7.224 -2.673 1.00 0.00 C ATOM 99 O ASN A 7 -3.624 8.120 -2.027 1.00 0.00 O ATOM 100 CB ASN A 7 -3.978 8.378 -4.723 1.00 0.00 C ATOM 101 CG ASN A 7 -3.388 9.010 -5.972 1.00 0.00 C ATOM 102 OD1 ASN A 7 -2.243 8.782 -6.311 1.00 0.00 O ATOM 103 ND2 ASN A 7 -4.134 9.806 -6.673 1.00 0.00 N ATOM 0 H ASN A 7 -3.937 5.358 -4.156 1.00 0.00 H new ATOM 0 HA ASN A 7 -2.017 7.526 -4.496 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.956 7.952 -4.947 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.130 9.138 -3.957 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.761 10.245 -7.515 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.094 9.993 -6.383 1.00 0.00 H new ATOM 110 N TYR A 8 -2.618 6.171 -2.098 1.00 0.00 N ATOM 111 CA TYR A 8 -2.650 6.032 -0.613 1.00 0.00 C ATOM 112 C TYR A 8 -1.604 4.994 -0.204 1.00 0.00 C ATOM 113 O TYR A 8 -0.431 5.289 -0.096 1.00 0.00 O ATOM 114 CB TYR A 8 -4.046 5.578 -0.173 1.00 0.00 C ATOM 115 CG TYR A 8 -4.151 5.631 1.333 1.00 0.00 C ATOM 116 CD1 TYR A 8 -4.156 6.866 1.993 1.00 0.00 C ATOM 117 CD2 TYR A 8 -4.249 4.444 2.069 1.00 0.00 C ATOM 118 CE1 TYR A 8 -4.258 6.913 3.390 1.00 0.00 C ATOM 119 CE2 TYR A 8 -4.353 4.491 3.465 1.00 0.00 C ATOM 120 CZ TYR A 8 -4.358 5.726 4.125 1.00 0.00 C ATOM 121 OH TYR A 8 -4.460 5.772 5.501 1.00 0.00 O ATOM 0 H TYR A 8 -2.184 5.392 -2.594 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.428 6.986 -0.136 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.805 6.218 -0.622 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.236 4.564 -0.524 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.081 7.782 1.426 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.244 3.491 1.560 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.259 7.865 3.900 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.429 3.575 4.032 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.522 4.860 5.855 1.00 0.00 H new ATOM 131 N PHE A 9 -2.014 3.771 -0.009 1.00 0.00 N ATOM 132 CA PHE A 9 -1.038 2.710 0.352 1.00 0.00 C ATOM 133 C PHE A 9 -0.343 2.260 -0.922 1.00 0.00 C ATOM 134 O PHE A 9 -0.160 3.028 -1.846 1.00 0.00 O ATOM 135 CB PHE A 9 -1.771 1.526 0.994 1.00 0.00 C ATOM 136 CG PHE A 9 -2.375 0.643 -0.075 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.331 1.160 -0.958 1.00 0.00 C ATOM 138 CD2 PHE A 9 -1.984 -0.699 -0.176 1.00 0.00 C ATOM 139 CE1 PHE A 9 -3.893 0.338 -1.942 1.00 0.00 C ATOM 140 CE2 PHE A 9 -2.548 -1.520 -1.159 1.00 0.00 C ATOM 141 CZ PHE A 9 -3.502 -1.003 -2.042 1.00 0.00 C ATOM 0 H PHE A 9 -2.983 3.463 -0.085 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.308 3.092 1.066 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.078 0.948 1.605 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.554 1.891 1.659 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.635 2.193 -0.880 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.247 -1.100 0.505 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.628 0.738 -2.624 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.246 -2.554 -1.236 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.937 -1.638 -2.800 1.00 0.00 H new ATOM 151 N SER A 10 0.030 1.029 -0.989 1.00 0.00 N ATOM 152 CA SER A 10 0.699 0.536 -2.221 1.00 0.00 C ATOM 153 C SER A 10 -0.376 0.324 -3.286 1.00 0.00 C ATOM 154 O SER A 10 -1.376 -0.319 -3.046 1.00 0.00 O ATOM 155 CB SER A 10 1.407 -0.789 -1.932 1.00 0.00 C ATOM 156 OG SER A 10 0.616 -1.862 -2.424 1.00 0.00 O ATOM 0 H SER A 10 -0.095 0.337 -0.250 1.00 0.00 H new ATOM 0 HA SER A 10 1.440 1.258 -2.565 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.389 -0.800 -2.404 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.567 -0.902 -0.860 1.00 0.00 H new ATOM 0 HG SER A 10 -0.314 -1.741 -2.138 1.00 0.00 H new ATOM 162 N GLU A 11 -0.199 0.883 -4.452 1.00 0.00 N ATOM 163 CA GLU A 11 -1.233 0.731 -5.500 1.00 0.00 C ATOM 164 C GLU A 11 -1.128 -0.662 -6.123 1.00 0.00 C ATOM 165 O GLU A 11 -1.118 -0.828 -7.326 1.00 0.00 O ATOM 166 CB GLU A 11 -1.047 1.820 -6.565 1.00 0.00 C ATOM 167 CG GLU A 11 0.302 1.646 -7.272 1.00 0.00 C ATOM 168 CD GLU A 11 1.385 2.406 -6.504 1.00 0.00 C ATOM 169 OE1 GLU A 11 1.044 3.070 -5.539 1.00 0.00 O ATOM 170 OE2 GLU A 11 2.537 2.312 -6.895 1.00 0.00 O ATOM 0 H GLU A 11 0.616 1.436 -4.718 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.225 0.841 -5.061 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.856 1.768 -7.293 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.098 2.805 -6.101 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.559 0.588 -7.332 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.239 2.017 -8.295 1.00 0.00 H new ATOM 177 N ARG A 12 -1.067 -1.663 -5.289 1.00 0.00 N ATOM 178 CA ARG A 12 -0.981 -3.058 -5.768 1.00 0.00 C ATOM 179 C ARG A 12 -1.688 -3.959 -4.751 1.00 0.00 C ATOM 180 O ARG A 12 -1.055 -4.602 -3.937 1.00 0.00 O ATOM 181 CB ARG A 12 0.489 -3.469 -5.891 1.00 0.00 C ATOM 182 CG ARG A 12 0.691 -4.235 -7.198 1.00 0.00 C ATOM 183 CD ARG A 12 2.167 -4.605 -7.352 1.00 0.00 C ATOM 184 NE ARG A 12 2.425 -5.045 -8.751 1.00 0.00 N ATOM 185 CZ ARG A 12 3.580 -4.808 -9.307 1.00 0.00 C ATOM 186 NH1 ARG A 12 4.603 -5.571 -9.037 1.00 0.00 N ATOM 187 NH2 ARG A 12 3.711 -3.807 -10.136 1.00 0.00 N ATOM 0 H ARG A 12 -1.074 -1.563 -4.274 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.455 -3.152 -6.745 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.128 -2.586 -5.871 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.777 -4.091 -5.043 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.077 -5.136 -7.202 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.368 -3.626 -8.042 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.795 -3.748 -7.107 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.428 -5.401 -6.655 1.00 0.00 H new ATOM 0 HE ARG A 12 1.698 -5.532 -9.275 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.499 -6.353 -8.391 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.507 -5.385 -9.472 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.910 -3.212 -10.348 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.614 -3.620 -10.572 1.00 0.00 H new ATOM 201 N PRO A 13 -2.996 -3.987 -4.777 1.00 0.00 N ATOM 202 CA PRO A 13 -3.798 -4.802 -3.819 1.00 0.00 C ATOM 203 C PRO A 13 -3.670 -6.304 -4.070 1.00 0.00 C ATOM 204 O PRO A 13 -4.303 -6.856 -4.949 1.00 0.00 O ATOM 205 CB PRO A 13 -5.235 -4.330 -4.048 1.00 0.00 C ATOM 206 CG PRO A 13 -5.260 -3.794 -5.439 1.00 0.00 C ATOM 207 CD PRO A 13 -3.857 -3.254 -5.723 1.00 0.00 C ATOM 0 HA PRO A 13 -3.457 -4.665 -2.793 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.942 -5.152 -3.931 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -5.516 -3.563 -3.326 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -5.526 -4.575 -6.151 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.006 -3.006 -5.537 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.561 -3.436 -6.756 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -3.803 -2.178 -5.561 1.00 0.00 H new ATOM 215 N TYR A 14 -2.858 -6.967 -3.297 1.00 0.00 N ATOM 216 CA TYR A 14 -2.686 -8.436 -3.480 1.00 0.00 C ATOM 217 C TYR A 14 -2.757 -9.127 -2.117 1.00 0.00 C ATOM 218 O TYR A 14 -2.827 -8.485 -1.088 1.00 0.00 O ATOM 219 CB TYR A 14 -1.327 -8.717 -4.127 1.00 0.00 C ATOM 220 CG TYR A 14 -1.534 -9.272 -5.515 1.00 0.00 C ATOM 221 CD1 TYR A 14 -2.147 -8.486 -6.499 1.00 0.00 C ATOM 222 CD2 TYR A 14 -1.116 -10.573 -5.820 1.00 0.00 C ATOM 223 CE1 TYR A 14 -2.342 -9.001 -7.786 1.00 0.00 C ATOM 224 CE2 TYR A 14 -1.311 -11.087 -7.107 1.00 0.00 C ATOM 225 CZ TYR A 14 -1.924 -10.302 -8.090 1.00 0.00 C ATOM 226 OH TYR A 14 -2.116 -10.810 -9.359 1.00 0.00 O ATOM 0 H TYR A 14 -2.305 -6.556 -2.545 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.477 -8.818 -4.125 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.739 -7.801 -4.175 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.764 -9.426 -3.521 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.469 -7.482 -6.265 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.643 -11.180 -5.062 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.815 -8.395 -8.544 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.988 -12.090 -7.342 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.768 -11.725 -9.401 1.00 0.00 H new ATOM 236 N HIS A 15 -2.740 -10.431 -2.101 1.00 0.00 N ATOM 237 CA HIS A 15 -2.808 -11.160 -0.804 1.00 0.00 C ATOM 238 C HIS A 15 -2.222 -12.562 -0.977 1.00 0.00 C ATOM 239 O HIS A 15 -2.545 -13.200 -1.965 1.00 0.00 O ATOM 240 CB HIS A 15 -4.266 -11.265 -0.355 1.00 0.00 C ATOM 241 CG HIS A 15 -4.912 -12.452 -1.016 1.00 0.00 C ATOM 242 ND1 HIS A 15 -4.793 -13.802 -0.793 1.00 0.00 N flip ATOM 243 CD2 HIS A 15 -5.813 -12.320 -2.060 1.00 0.00 C flip ATOM 244 CE1 HIS A 15 -5.607 -14.497 -1.682 1.00 0.00 C flip ATOM 245 NE2 HIS A 15 -6.200 -13.557 -2.423 1.00 0.00 N flip ATOM 246 OXT HIS A 15 -1.459 -12.975 -0.118 1.00 0.00 O ATOM 0 H HIS A 15 -2.682 -11.023 -2.930 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.236 -10.619 -0.051 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.317 -11.367 0.729 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.804 -10.353 -0.615 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -6.145 -11.392 -2.503 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -5.732 -15.567 -1.757 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.864 -13.753 -3.172 1.00 0.00 H new TER 254 HIS A 15