USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=4 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 USER MOD Single : A 7 ASN : amide:sc= -0.401 K(o=-0.4,f=-3.3!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.884 K(o=-0.88,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -10.239 9.475 7.156 1.00 0.00 N ATOM 2 CA PRO A 1 -9.762 8.625 6.044 1.00 0.00 C ATOM 3 C PRO A 1 -10.773 7.505 5.776 1.00 0.00 C ATOM 4 O PRO A 1 -10.487 6.340 5.965 1.00 0.00 O ATOM 5 CB PRO A 1 -8.431 8.035 6.477 1.00 0.00 C ATOM 6 CG PRO A 1 -8.489 8.065 7.972 1.00 0.00 C ATOM 7 CD PRO A 1 -9.448 9.205 8.373 1.00 0.00 C ATOM 0 H2 PRO A 1 -11.226 9.292 7.335 1.00 0.00 H new ATOM 0 H3 PRO A 1 -10.160 10.459 6.901 1.00 0.00 H new ATOM 0 HA PRO A 1 -9.649 9.204 5.127 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -8.305 7.019 6.103 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -7.593 8.621 6.099 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -8.843 7.111 8.362 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -7.497 8.232 8.391 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -10.088 8.910 9.204 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -8.899 10.090 8.693 1.00 0.00 H new ATOM 17 N MET A 2 -11.953 7.854 5.338 1.00 0.00 N ATOM 18 CA MET A 2 -12.983 6.812 5.058 1.00 0.00 C ATOM 19 C MET A 2 -12.500 5.907 3.922 1.00 0.00 C ATOM 20 O MET A 2 -12.131 4.771 4.137 1.00 0.00 O ATOM 21 CB MET A 2 -14.295 7.487 4.650 1.00 0.00 C ATOM 22 CG MET A 2 -15.462 6.823 5.385 1.00 0.00 C ATOM 23 SD MET A 2 -15.264 7.059 7.168 1.00 0.00 S ATOM 24 CE MET A 2 -16.651 6.021 7.690 1.00 0.00 C ATOM 0 H MET A 2 -12.248 8.814 5.162 1.00 0.00 H new ATOM 0 HA MET A 2 -13.146 6.213 5.954 1.00 0.00 H new ATOM 0 HB2 MET A 2 -14.259 8.550 4.889 1.00 0.00 H new ATOM 0 HB3 MET A 2 -14.438 7.407 3.572 1.00 0.00 H new ATOM 0 HG2 MET A 2 -16.407 7.253 5.053 1.00 0.00 H new ATOM 0 HG3 MET A 2 -15.496 5.759 5.150 1.00 0.00 H new ATOM 0 HE1 MET A 2 -16.717 6.022 8.778 1.00 0.00 H new ATOM 0 HE2 MET A 2 -17.577 6.413 7.270 1.00 0.00 H new ATOM 0 HE3 MET A 2 -16.496 5.002 7.337 1.00 0.00 H new ATOM 34 N THR A 3 -12.502 6.401 2.713 1.00 0.00 N ATOM 35 CA THR A 3 -12.045 5.566 1.565 1.00 0.00 C ATOM 36 C THR A 3 -10.658 6.026 1.112 1.00 0.00 C ATOM 37 O THR A 3 -10.149 7.036 1.557 1.00 0.00 O ATOM 38 CB THR A 3 -13.028 5.708 0.401 1.00 0.00 C ATOM 39 OG1 THR A 3 -13.037 7.057 -0.045 1.00 0.00 O ATOM 40 CG2 THR A 3 -14.434 5.312 0.858 1.00 0.00 C ATOM 0 H THR A 3 -12.800 7.346 2.471 1.00 0.00 H new ATOM 0 HA THR A 3 -11.999 4.523 1.879 1.00 0.00 H new ATOM 0 HB THR A 3 -12.719 5.054 -0.414 1.00 0.00 H new ATOM 0 HG1 THR A 3 -13.665 7.150 -0.792 1.00 0.00 H new ATOM 0 HG21 THR A 3 -15.130 5.415 0.025 1.00 0.00 H new ATOM 0 HG22 THR A 3 -14.428 4.277 1.200 1.00 0.00 H new ATOM 0 HG23 THR A 3 -14.747 5.962 1.675 1.00 0.00 H new ATOM 48 N LEU A 4 -10.045 5.291 0.226 1.00 0.00 N ATOM 49 CA LEU A 4 -8.693 5.680 -0.264 1.00 0.00 C ATOM 50 C LEU A 4 -8.473 5.082 -1.660 1.00 0.00 C ATOM 51 O LEU A 4 -8.462 3.878 -1.823 1.00 0.00 O ATOM 52 CB LEU A 4 -7.632 5.135 0.695 1.00 0.00 C ATOM 53 CG LEU A 4 -7.860 3.636 0.907 1.00 0.00 C ATOM 54 CD1 LEU A 4 -6.888 2.829 0.039 1.00 0.00 C ATOM 55 CD2 LEU A 4 -7.628 3.293 2.379 1.00 0.00 C ATOM 0 H LEU A 4 -10.423 4.436 -0.181 1.00 0.00 H new ATOM 0 HA LEU A 4 -8.616 6.766 -0.313 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.635 5.309 0.289 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.684 5.660 1.649 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.883 3.386 0.625 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.058 1.764 0.197 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.051 3.071 -1.011 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.863 3.077 0.313 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.789 2.226 2.534 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.605 3.549 2.655 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.324 3.859 2.998 1.00 0.00 H new ATOM 67 N PRO A 5 -8.303 5.908 -2.664 1.00 0.00 N ATOM 68 CA PRO A 5 -8.082 5.432 -4.057 1.00 0.00 C ATOM 69 C PRO A 5 -6.646 4.947 -4.279 1.00 0.00 C ATOM 70 O PRO A 5 -5.804 5.053 -3.410 1.00 0.00 O ATOM 71 CB PRO A 5 -8.366 6.664 -4.915 1.00 0.00 C ATOM 72 CG PRO A 5 -8.113 7.842 -4.031 1.00 0.00 C ATOM 73 CD PRO A 5 -8.303 7.378 -2.582 1.00 0.00 C ATOM 0 HA PRO A 5 -8.717 4.580 -4.298 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.719 6.687 -5.792 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.394 6.660 -5.277 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.104 8.225 -4.182 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.801 8.654 -4.267 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.500 7.740 -1.941 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.238 7.752 -2.164 1.00 0.00 H new ATOM 81 N GLU A 6 -6.364 4.415 -5.437 1.00 0.00 N ATOM 82 CA GLU A 6 -4.991 3.920 -5.723 1.00 0.00 C ATOM 83 C GLU A 6 -3.995 5.080 -5.624 1.00 0.00 C ATOM 84 O GLU A 6 -3.254 5.349 -6.548 1.00 0.00 O ATOM 85 CB GLU A 6 -4.952 3.340 -7.137 1.00 0.00 C ATOM 86 CG GLU A 6 -5.755 4.241 -8.079 1.00 0.00 C ATOM 87 CD GLU A 6 -7.139 3.633 -8.314 1.00 0.00 C ATOM 88 OE1 GLU A 6 -7.203 2.450 -8.604 1.00 0.00 O ATOM 89 OE2 GLU A 6 -8.112 4.361 -8.200 1.00 0.00 O ATOM 0 H GLU A 6 -7.031 4.302 -6.200 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.723 3.150 -4.999 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.921 3.262 -7.482 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.366 2.332 -7.140 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.853 5.238 -7.650 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.230 4.353 -9.028 1.00 0.00 H new ATOM 96 N ASN A 7 -3.968 5.766 -4.516 1.00 0.00 N ATOM 97 CA ASN A 7 -3.022 6.900 -4.369 1.00 0.00 C ATOM 98 C ASN A 7 -2.840 7.243 -2.887 1.00 0.00 C ATOM 99 O ASN A 7 -2.980 8.381 -2.483 1.00 0.00 O ATOM 100 CB ASN A 7 -3.567 8.120 -5.115 1.00 0.00 C ATOM 101 CG ASN A 7 -2.436 8.843 -5.828 1.00 0.00 C ATOM 102 OD1 ASN A 7 -1.352 8.315 -5.986 1.00 0.00 O ATOM 103 ND2 ASN A 7 -2.654 10.041 -6.272 1.00 0.00 N ATOM 0 H ASN A 7 -4.562 5.588 -3.706 1.00 0.00 H new ATOM 0 HA ASN A 7 -2.057 6.617 -4.789 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.322 7.808 -5.837 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.057 8.796 -4.414 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -1.914 10.547 -6.758 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.566 10.477 -6.136 1.00 0.00 H new ATOM 110 N TYR A 8 -2.529 6.272 -2.072 1.00 0.00 N ATOM 111 CA TYR A 8 -2.338 6.549 -0.618 1.00 0.00 C ATOM 112 C TYR A 8 -1.528 5.415 0.013 1.00 0.00 C ATOM 113 O TYR A 8 -0.684 5.634 0.860 1.00 0.00 O ATOM 114 CB TYR A 8 -3.706 6.646 0.063 1.00 0.00 C ATOM 115 CG TYR A 8 -3.547 6.448 1.551 1.00 0.00 C ATOM 116 CD1 TYR A 8 -2.843 7.388 2.313 1.00 0.00 C ATOM 117 CD2 TYR A 8 -4.106 5.324 2.169 1.00 0.00 C ATOM 118 CE1 TYR A 8 -2.698 7.202 3.694 1.00 0.00 C ATOM 119 CE2 TYR A 8 -3.961 5.137 3.549 1.00 0.00 C ATOM 120 CZ TYR A 8 -3.257 6.077 4.311 1.00 0.00 C ATOM 121 OH TYR A 8 -3.114 5.894 5.671 1.00 0.00 O ATOM 0 H TYR A 8 -2.399 5.299 -2.349 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.802 7.490 -0.491 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.155 7.618 -0.139 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.380 5.893 -0.344 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.412 8.256 1.837 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.650 4.600 1.581 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.155 7.927 4.282 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.392 4.269 4.025 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.562 5.065 5.938 1.00 0.00 H new ATOM 131 N PHE A 9 -1.778 4.204 -0.399 1.00 0.00 N ATOM 132 CA PHE A 9 -1.030 3.044 0.162 1.00 0.00 C ATOM 133 C PHE A 9 -0.348 2.295 -0.974 1.00 0.00 C ATOM 134 O PHE A 9 -0.087 2.841 -2.029 1.00 0.00 O ATOM 135 CB PHE A 9 -2.010 2.102 0.874 1.00 0.00 C ATOM 136 CG PHE A 9 -2.588 1.117 -0.119 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.220 1.578 -1.281 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.494 -0.260 0.124 1.00 0.00 C ATOM 139 CE1 PHE A 9 -3.755 0.665 -2.198 1.00 0.00 C ATOM 140 CE2 PHE A 9 -3.030 -1.172 -0.793 1.00 0.00 C ATOM 141 CZ PHE A 9 -3.660 -0.709 -1.953 1.00 0.00 C ATOM 0 H PHE A 9 -2.474 3.966 -1.106 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.283 3.397 0.873 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.498 1.568 1.674 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.811 2.678 1.337 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.295 2.639 -1.470 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.008 -0.618 1.019 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.241 1.022 -3.094 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.957 -2.233 -0.605 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.073 -1.413 -2.660 1.00 0.00 H new ATOM 151 N SER A 10 -0.078 1.043 -0.773 1.00 0.00 N ATOM 152 CA SER A 10 0.565 0.245 -1.849 1.00 0.00 C ATOM 153 C SER A 10 -0.515 -0.116 -2.865 1.00 0.00 C ATOM 154 O SER A 10 -1.245 -1.072 -2.702 1.00 0.00 O ATOM 155 CB SER A 10 1.166 -1.031 -1.256 1.00 0.00 C ATOM 156 OG SER A 10 2.580 -0.994 -1.398 1.00 0.00 O ATOM 0 H SER A 10 -0.274 0.535 0.089 1.00 0.00 H new ATOM 0 HA SER A 10 1.363 0.815 -2.325 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.897 -1.118 -0.203 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.761 -1.907 -1.762 1.00 0.00 H new ATOM 0 HG SER A 10 2.968 -1.809 -1.018 1.00 0.00 H new ATOM 162 N GLU A 11 -0.643 0.671 -3.898 1.00 0.00 N ATOM 163 CA GLU A 11 -1.694 0.412 -4.907 1.00 0.00 C ATOM 164 C GLU A 11 -1.264 -0.720 -5.839 1.00 0.00 C ATOM 165 O GLU A 11 -1.363 -0.617 -7.046 1.00 0.00 O ATOM 166 CB GLU A 11 -1.938 1.688 -5.720 1.00 0.00 C ATOM 167 CG GLU A 11 -0.639 2.111 -6.411 1.00 0.00 C ATOM 168 CD GLU A 11 0.047 3.199 -5.583 1.00 0.00 C ATOM 169 OE1 GLU A 11 -0.507 4.282 -5.486 1.00 0.00 O ATOM 170 OE2 GLU A 11 1.117 2.931 -5.060 1.00 0.00 O ATOM 0 H GLU A 11 -0.058 1.486 -4.082 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.613 0.117 -4.401 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.717 1.515 -6.462 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.291 2.486 -5.067 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.023 1.252 -6.522 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.852 2.482 -7.414 1.00 0.00 H new ATOM 177 N ARG A 12 -0.803 -1.808 -5.286 1.00 0.00 N ATOM 178 CA ARG A 12 -0.388 -2.948 -6.132 1.00 0.00 C ATOM 179 C ARG A 12 -1.583 -3.882 -6.320 1.00 0.00 C ATOM 180 O ARG A 12 -1.892 -4.296 -7.420 1.00 0.00 O ATOM 181 CB ARG A 12 0.765 -3.709 -5.468 1.00 0.00 C ATOM 182 CG ARG A 12 1.932 -3.851 -6.451 1.00 0.00 C ATOM 183 CD ARG A 12 2.816 -2.606 -6.376 1.00 0.00 C ATOM 184 NE ARG A 12 3.497 -2.562 -5.052 1.00 0.00 N ATOM 185 CZ ARG A 12 4.771 -2.289 -4.980 1.00 0.00 C ATOM 186 NH1 ARG A 12 5.236 -1.200 -5.527 1.00 0.00 N ATOM 187 NH2 ARG A 12 5.580 -3.105 -4.361 1.00 0.00 N ATOM 0 H ARG A 12 -0.698 -1.951 -4.282 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.048 -2.579 -7.099 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.094 -3.180 -4.574 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.425 -4.694 -5.149 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.516 -4.740 -6.212 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.554 -3.981 -7.465 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.555 -2.622 -7.177 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.213 -1.709 -6.517 1.00 0.00 H new ATOM 0 HE ARG A 12 2.967 -2.746 -4.200 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.604 -0.562 -6.011 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.232 -0.986 -5.471 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.216 -3.957 -3.933 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.576 -2.891 -4.305 1.00 0.00 H new ATOM 201 N PRO A 13 -2.253 -4.205 -5.246 1.00 0.00 N ATOM 202 CA PRO A 13 -3.437 -5.094 -5.264 1.00 0.00 C ATOM 203 C PRO A 13 -4.733 -4.313 -5.446 1.00 0.00 C ATOM 204 O PRO A 13 -5.789 -4.708 -4.991 1.00 0.00 O ATOM 205 CB PRO A 13 -3.393 -5.761 -3.892 1.00 0.00 C ATOM 206 CG PRO A 13 -2.644 -4.813 -2.994 1.00 0.00 C ATOM 207 CD PRO A 13 -1.956 -3.763 -3.883 1.00 0.00 C ATOM 0 HA PRO A 13 -3.414 -5.802 -6.093 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -4.399 -5.943 -3.514 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -2.892 -6.728 -3.944 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.326 -4.332 -2.294 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -1.906 -5.353 -2.400 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.345 -2.763 -3.694 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.882 -3.727 -3.700 1.00 0.00 H new ATOM 215 N TYR A 14 -4.648 -3.210 -6.115 1.00 0.00 N ATOM 216 CA TYR A 14 -5.856 -2.374 -6.353 1.00 0.00 C ATOM 217 C TYR A 14 -5.591 -1.435 -7.530 1.00 0.00 C ATOM 218 O TYR A 14 -5.723 -0.232 -7.421 1.00 0.00 O ATOM 219 CB TYR A 14 -6.170 -1.559 -5.097 1.00 0.00 C ATOM 220 CG TYR A 14 -7.133 -2.333 -4.228 1.00 0.00 C ATOM 221 CD1 TYR A 14 -8.492 -2.380 -4.559 1.00 0.00 C ATOM 222 CD2 TYR A 14 -6.665 -3.005 -3.093 1.00 0.00 C ATOM 223 CE1 TYR A 14 -9.384 -3.100 -3.755 1.00 0.00 C ATOM 224 CE2 TYR A 14 -7.558 -3.724 -2.288 1.00 0.00 C ATOM 225 CZ TYR A 14 -8.917 -3.771 -2.619 1.00 0.00 C ATOM 226 OH TYR A 14 -9.796 -4.480 -1.826 1.00 0.00 O ATOM 0 H TYR A 14 -3.785 -2.842 -6.515 1.00 0.00 H new ATOM 0 HA TYR A 14 -6.708 -3.013 -6.584 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.253 -1.350 -4.546 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.603 -0.597 -5.372 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.853 -1.861 -5.435 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.616 -2.969 -2.838 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -10.432 -3.138 -4.011 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.198 -4.242 -1.412 1.00 0.00 H new ATOM 0 HH TYR A 14 -9.308 -4.886 -1.079 1.00 0.00 H new ATOM 236 N HIS A 15 -5.214 -1.977 -8.656 1.00 0.00 N ATOM 237 CA HIS A 15 -4.936 -1.119 -9.842 1.00 0.00 C ATOM 238 C HIS A 15 -5.644 -1.698 -11.067 1.00 0.00 C ATOM 239 O HIS A 15 -5.298 -2.800 -11.462 1.00 0.00 O ATOM 240 CB HIS A 15 -3.428 -1.079 -10.100 1.00 0.00 C ATOM 241 CG HIS A 15 -3.155 -0.245 -11.321 1.00 0.00 C ATOM 242 ND1 HIS A 15 -2.621 1.032 -11.241 1.00 0.00 N ATOM 243 CD2 HIS A 15 -3.338 -0.490 -12.659 1.00 0.00 C ATOM 244 CE1 HIS A 15 -2.503 1.502 -12.494 1.00 0.00 C ATOM 245 NE2 HIS A 15 -2.926 0.614 -13.399 1.00 0.00 N ATOM 246 OXT HIS A 15 -6.521 -1.030 -11.591 1.00 0.00 O ATOM 0 H HIS A 15 -5.087 -2.978 -8.806 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.301 -0.109 -9.653 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.911 -0.661 -9.237 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.045 -2.089 -10.242 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.741 -1.402 -13.075 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.114 2.479 -12.740 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.943 0.722 -14.413 1.00 0.00 H new TER 254 HIS A 15