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= 0.0219 USER MOD Single : A 7 ASN : amide:sc= -0.561 K(o=-0.56,f=-3.3!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 130:sc= 0.692 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HE2:sc= -0.501 K(o=-0.5,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -16.187 -2.178 -2.182 1.00 0.00 N ATOM 2 CA PRO A 1 -16.261 -1.478 -3.484 1.00 0.00 C ATOM 3 C PRO A 1 -15.354 -0.244 -3.466 1.00 0.00 C ATOM 4 O PRO A 1 -14.808 0.123 -2.444 1.00 0.00 O ATOM 5 CB PRO A 1 -17.709 -1.060 -3.681 1.00 0.00 C ATOM 6 CG PRO A 1 -18.255 -0.988 -2.290 1.00 0.00 C ATOM 7 CD PRO A 1 -17.438 -1.972 -1.428 1.00 0.00 C ATOM 0 H2 PRO A 1 -15.394 -1.829 -1.643 1.00 0.00 H new ATOM 0 H3 PRO A 1 -16.030 -3.175 -2.331 1.00 0.00 H new ATOM 0 HA PRO A 1 -15.930 -2.126 -4.296 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -17.782 -0.098 -4.189 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -18.255 -1.783 -4.287 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -18.175 0.026 -1.897 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -19.312 -1.252 -2.278 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -17.241 -1.562 -0.438 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -17.973 -2.911 -1.284 1.00 0.00 H new ATOM 17 N MET A 2 -15.189 0.397 -4.592 1.00 0.00 N ATOM 18 CA MET A 2 -14.319 1.607 -4.647 1.00 0.00 C ATOM 19 C MET A 2 -12.915 1.251 -4.153 1.00 0.00 C ATOM 20 O MET A 2 -12.715 0.924 -3.001 1.00 0.00 O ATOM 21 CB MET A 2 -14.912 2.706 -3.761 1.00 0.00 C ATOM 22 CG MET A 2 -15.451 3.836 -4.641 1.00 0.00 C ATOM 23 SD MET A 2 -16.547 3.139 -5.902 1.00 0.00 S ATOM 24 CE MET A 2 -17.245 4.701 -6.490 1.00 0.00 C ATOM 0 H MET A 2 -15.620 0.134 -5.478 1.00 0.00 H new ATOM 0 HA MET A 2 -14.261 1.964 -5.675 1.00 0.00 H new ATOM 0 HB2 MET A 2 -15.713 2.298 -3.144 1.00 0.00 H new ATOM 0 HB3 MET A 2 -14.151 3.091 -3.082 1.00 0.00 H new ATOM 0 HG2 MET A 2 -15.992 4.560 -4.032 1.00 0.00 H new ATOM 0 HG3 MET A 2 -14.626 4.370 -5.114 1.00 0.00 H new ATOM 0 HE1 MET A 2 -17.962 4.502 -7.287 1.00 0.00 H new ATOM 0 HE2 MET A 2 -17.749 5.207 -5.667 1.00 0.00 H new ATOM 0 HE3 MET A 2 -16.445 5.336 -6.871 1.00 0.00 H new ATOM 34 N THR A 3 -11.940 1.312 -5.020 1.00 0.00 N ATOM 35 CA THR A 3 -10.548 0.979 -4.604 1.00 0.00 C ATOM 36 C THR A 3 -9.735 2.270 -4.475 1.00 0.00 C ATOM 37 O THR A 3 -10.146 3.320 -4.928 1.00 0.00 O ATOM 38 CB THR A 3 -9.902 0.072 -5.654 1.00 0.00 C ATOM 39 OG1 THR A 3 -10.605 0.200 -6.883 1.00 0.00 O ATOM 40 CG2 THR A 3 -9.958 -1.381 -5.181 1.00 0.00 C ATOM 0 H THR A 3 -12.048 1.578 -5.999 1.00 0.00 H new ATOM 0 HA THR A 3 -10.569 0.463 -3.644 1.00 0.00 H new ATOM 0 HB THR A 3 -8.862 0.364 -5.797 1.00 0.00 H new ATOM 0 HG1 THR A 3 -10.192 -0.379 -7.558 1.00 0.00 H new ATOM 0 HG21 THR A 3 -9.498 -2.025 -5.930 1.00 0.00 H new ATOM 0 HG22 THR A 3 -9.419 -1.478 -4.238 1.00 0.00 H new ATOM 0 HG23 THR A 3 -10.997 -1.677 -5.037 1.00 0.00 H new ATOM 48 N LEU A 4 -8.585 2.201 -3.862 1.00 0.00 N ATOM 49 CA LEU A 4 -7.749 3.425 -3.704 1.00 0.00 C ATOM 50 C LEU A 4 -6.906 3.639 -4.972 1.00 0.00 C ATOM 51 O LEU A 4 -6.135 2.782 -5.355 1.00 0.00 O ATOM 52 CB LEU A 4 -6.823 3.252 -2.500 1.00 0.00 C ATOM 53 CG LEU A 4 -7.628 2.727 -1.308 1.00 0.00 C ATOM 54 CD1 LEU A 4 -6.670 2.221 -0.228 1.00 0.00 C ATOM 55 CD2 LEU A 4 -8.493 3.856 -0.736 1.00 0.00 C ATOM 0 H LEU A 4 -8.188 1.350 -3.464 1.00 0.00 H new ATOM 0 HA LEU A 4 -8.394 4.290 -3.548 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.019 2.558 -2.743 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.357 4.204 -2.247 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.270 1.909 -1.636 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.243 1.847 0.621 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.056 1.417 -0.634 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.027 3.038 0.100 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.066 3.481 0.112 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.852 4.675 -0.408 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.177 4.216 -1.505 1.00 0.00 H new ATOM 67 N PRO A 5 -7.050 4.771 -5.621 1.00 0.00 N ATOM 68 CA PRO A 5 -6.287 5.088 -6.864 1.00 0.00 C ATOM 69 C PRO A 5 -4.821 5.438 -6.584 1.00 0.00 C ATOM 70 O PRO A 5 -4.470 6.594 -6.466 1.00 0.00 O ATOM 71 CB PRO A 5 -7.016 6.300 -7.442 1.00 0.00 C ATOM 72 CG PRO A 5 -7.680 6.960 -6.279 1.00 0.00 C ATOM 73 CD PRO A 5 -7.955 5.869 -5.243 1.00 0.00 C ATOM 0 HA PRO A 5 -6.253 4.232 -7.538 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -6.319 6.979 -7.933 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.747 5.997 -8.191 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.041 7.737 -5.860 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.608 7.442 -6.587 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.752 6.221 -4.231 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -8.997 5.551 -5.267 1.00 0.00 H new ATOM 81 N GLU A 6 -3.972 4.442 -6.488 1.00 0.00 N ATOM 82 CA GLU A 6 -2.517 4.687 -6.222 1.00 0.00 C ATOM 83 C GLU A 6 -2.307 6.086 -5.642 1.00 0.00 C ATOM 84 O GLU A 6 -1.623 6.914 -6.212 1.00 0.00 O ATOM 85 CB GLU A 6 -1.727 4.541 -7.527 1.00 0.00 C ATOM 86 CG GLU A 6 -2.310 5.473 -8.591 1.00 0.00 C ATOM 87 CD GLU A 6 -1.678 5.158 -9.948 1.00 0.00 C ATOM 88 OE1 GLU A 6 -0.462 5.206 -10.039 1.00 0.00 O ATOM 89 OE2 GLU A 6 -2.420 4.870 -10.873 1.00 0.00 O ATOM 0 H GLU A 6 -4.228 3.459 -6.584 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.162 3.954 -5.497 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.677 4.780 -7.356 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -1.767 3.508 -7.873 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.392 5.350 -8.644 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.121 6.512 -8.322 1.00 0.00 H new ATOM 96 N ASN A 7 -2.886 6.352 -4.503 1.00 0.00 N ATOM 97 CA ASN A 7 -2.721 7.684 -3.871 1.00 0.00 C ATOM 98 C ASN A 7 -3.051 7.586 -2.384 1.00 0.00 C ATOM 99 O ASN A 7 -3.650 8.467 -1.801 1.00 0.00 O ATOM 100 CB ASN A 7 -3.645 8.702 -4.544 1.00 0.00 C ATOM 101 CG ASN A 7 -3.265 10.107 -4.105 1.00 0.00 C ATOM 102 OD1 ASN A 7 -2.424 10.292 -3.248 1.00 0.00 O ATOM 103 ND2 ASN A 7 -3.861 11.112 -4.668 1.00 0.00 N ATOM 0 H ASN A 7 -3.469 5.697 -3.983 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.689 8.013 -3.991 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.569 8.616 -5.628 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.682 8.496 -4.280 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.625 12.065 -4.392 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.566 10.949 -5.387 1.00 0.00 H new ATOM 110 N TYR A 8 -2.648 6.511 -1.774 1.00 0.00 N ATOM 111 CA TYR A 8 -2.905 6.315 -0.320 1.00 0.00 C ATOM 112 C TYR A 8 -1.942 5.242 0.187 1.00 0.00 C ATOM 113 O TYR A 8 -1.200 5.441 1.126 1.00 0.00 O ATOM 114 CB TYR A 8 -4.350 5.856 -0.108 1.00 0.00 C ATOM 115 CG TYR A 8 -4.745 6.087 1.332 1.00 0.00 C ATOM 116 CD1 TYR A 8 -4.847 7.391 1.834 1.00 0.00 C ATOM 117 CD2 TYR A 8 -5.006 4.994 2.168 1.00 0.00 C ATOM 118 CE1 TYR A 8 -5.210 7.601 3.171 1.00 0.00 C ATOM 119 CE2 TYR A 8 -5.370 5.205 3.504 1.00 0.00 C ATOM 120 CZ TYR A 8 -5.471 6.508 4.005 1.00 0.00 C ATOM 121 OH TYR A 8 -5.825 6.716 5.322 1.00 0.00 O ATOM 0 H TYR A 8 -2.144 5.748 -2.226 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.754 7.248 0.223 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.018 6.404 -0.772 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.448 4.800 -0.358 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.646 8.235 1.190 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.927 3.988 1.782 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.288 8.606 3.558 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.573 4.362 4.148 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.972 5.853 5.761 1.00 0.00 H new ATOM 131 N PHE A 9 -1.948 4.108 -0.454 1.00 0.00 N ATOM 132 CA PHE A 9 -1.036 3.001 -0.060 1.00 0.00 C ATOM 133 C PHE A 9 -0.440 2.400 -1.328 1.00 0.00 C ATOM 134 O PHE A 9 -0.466 3.001 -2.383 1.00 0.00 O ATOM 135 CB PHE A 9 -1.826 1.926 0.697 1.00 0.00 C ATOM 136 CG PHE A 9 -2.427 0.948 -0.287 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.281 1.408 -1.297 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.131 -0.419 -0.191 1.00 0.00 C ATOM 139 CE1 PHE A 9 -3.839 0.506 -2.210 1.00 0.00 C ATOM 140 CE2 PHE A 9 -2.690 -1.321 -1.105 1.00 0.00 C ATOM 141 CZ PHE A 9 -3.543 -0.858 -2.115 1.00 0.00 C ATOM 0 H PHE A 9 -2.556 3.899 -1.246 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.244 3.378 0.588 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.171 1.401 1.392 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.614 2.390 1.290 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.509 2.461 -1.372 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.473 -0.776 0.587 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.498 0.863 -2.988 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.463 -2.374 -1.031 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.972 -1.554 -2.820 1.00 0.00 H new ATOM 151 N SER A 10 0.084 1.217 -1.239 1.00 0.00 N ATOM 152 CA SER A 10 0.664 0.577 -2.450 1.00 0.00 C ATOM 153 C SER A 10 -0.479 0.006 -3.292 1.00 0.00 C ATOM 154 O SER A 10 -1.091 -0.979 -2.932 1.00 0.00 O ATOM 155 CB SER A 10 1.607 -0.552 -2.031 1.00 0.00 C ATOM 156 OG SER A 10 1.583 -0.679 -0.616 1.00 0.00 O ATOM 0 H SER A 10 0.138 0.664 -0.384 1.00 0.00 H new ATOM 0 HA SER A 10 1.225 1.311 -3.029 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.302 -1.489 -2.498 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.621 -0.341 -2.372 1.00 0.00 H new ATOM 0 HG SER A 10 1.441 -1.618 -0.374 1.00 0.00 H new ATOM 162 N GLU A 11 -0.786 0.620 -4.402 1.00 0.00 N ATOM 163 CA GLU A 11 -1.898 0.111 -5.238 1.00 0.00 C ATOM 164 C GLU A 11 -1.422 -1.108 -6.026 1.00 0.00 C ATOM 165 O GLU A 11 -1.436 -1.129 -7.239 1.00 0.00 O ATOM 166 CB GLU A 11 -2.370 1.207 -6.196 1.00 0.00 C ATOM 167 CG GLU A 11 -3.263 0.600 -7.284 1.00 0.00 C ATOM 168 CD GLU A 11 -2.513 0.595 -8.617 1.00 0.00 C ATOM 169 OE1 GLU A 11 -2.063 1.653 -9.026 1.00 0.00 O ATOM 170 OE2 GLU A 11 -2.404 -0.466 -9.209 1.00 0.00 O ATOM 0 H GLU A 11 -0.314 1.449 -4.761 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.732 -0.179 -4.599 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.920 1.971 -5.646 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.511 1.699 -6.651 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.547 -0.416 -7.011 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.185 1.175 -7.375 1.00 0.00 H new ATOM 177 N ARG A 12 -1.013 -2.127 -5.327 1.00 0.00 N ATOM 178 CA ARG A 12 -0.546 -3.363 -5.990 1.00 0.00 C ATOM 179 C ARG A 12 -0.813 -4.545 -5.057 1.00 0.00 C ATOM 180 O ARG A 12 -0.873 -4.390 -3.854 1.00 0.00 O ATOM 181 CB ARG A 12 0.953 -3.260 -6.289 1.00 0.00 C ATOM 182 CG ARG A 12 1.416 -1.817 -6.077 1.00 0.00 C ATOM 183 CD ARG A 12 2.927 -1.721 -6.295 1.00 0.00 C ATOM 184 NE ARG A 12 3.209 -1.541 -7.748 1.00 0.00 N ATOM 185 CZ ARG A 12 3.975 -2.393 -8.373 1.00 0.00 C ATOM 186 NH1 ARG A 12 3.468 -3.500 -8.842 1.00 0.00 N ATOM 187 NH2 ARG A 12 5.245 -2.137 -8.531 1.00 0.00 N ATOM 0 H ARG A 12 -0.984 -2.151 -4.308 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.078 -3.505 -6.931 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.512 -3.932 -5.638 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.153 -3.571 -7.315 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.897 -1.153 -6.768 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.163 -1.488 -5.069 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.335 -0.884 -5.728 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.416 -2.623 -5.928 1.00 0.00 H new ATOM 0 HE ARG A 12 2.804 -0.753 -8.253 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.475 -3.698 -8.720 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.065 -4.167 -9.331 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.640 -1.270 -8.166 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.843 -2.804 -9.020 1.00 0.00 H new ATOM 201 N PRO A 13 -0.986 -5.710 -5.608 1.00 0.00 N ATOM 202 CA PRO A 13 -1.269 -6.939 -4.813 1.00 0.00 C ATOM 203 C PRO A 13 -0.058 -7.409 -4.001 1.00 0.00 C ATOM 204 O PRO A 13 0.538 -8.428 -4.291 1.00 0.00 O ATOM 205 CB PRO A 13 -1.650 -7.977 -5.870 1.00 0.00 C ATOM 206 CG PRO A 13 -1.002 -7.515 -7.133 1.00 0.00 C ATOM 207 CD PRO A 13 -0.928 -5.990 -7.052 1.00 0.00 C ATOM 0 HA PRO A 13 -2.050 -6.767 -4.072 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.299 -8.970 -5.589 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -2.732 -8.042 -5.985 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.007 -7.946 -7.238 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -1.579 -7.829 -8.002 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.008 -5.610 -7.496 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.756 -5.521 -7.584 1.00 0.00 H new ATOM 215 N TYR A 14 0.306 -6.680 -2.977 1.00 0.00 N ATOM 216 CA TYR A 14 1.472 -7.099 -2.148 1.00 0.00 C ATOM 217 C TYR A 14 0.962 -7.727 -0.845 1.00 0.00 C ATOM 218 O TYR A 14 0.197 -7.129 -0.114 1.00 0.00 O ATOM 219 CB TYR A 14 2.351 -5.878 -1.840 1.00 0.00 C ATOM 220 CG TYR A 14 2.014 -5.321 -0.476 1.00 0.00 C ATOM 221 CD1 TYR A 14 2.412 -6.008 0.678 1.00 0.00 C ATOM 222 CD2 TYR A 14 1.305 -4.120 -0.366 1.00 0.00 C ATOM 223 CE1 TYR A 14 2.101 -5.493 1.942 1.00 0.00 C ATOM 224 CE2 TYR A 14 0.994 -3.605 0.898 1.00 0.00 C ATOM 225 CZ TYR A 14 1.391 -4.292 2.052 1.00 0.00 C ATOM 226 OH TYR A 14 1.083 -3.783 3.297 1.00 0.00 O ATOM 0 H TYR A 14 -0.152 -5.818 -2.682 1.00 0.00 H new ATOM 0 HA TYR A 14 2.068 -7.832 -2.691 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.403 -6.160 -1.875 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.201 -5.112 -2.601 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.959 -6.935 0.593 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.998 -3.590 -1.256 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.409 -6.022 2.832 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.448 -2.677 0.983 1.00 0.00 H new ATOM 0 HH TYR A 14 0.589 -2.943 3.194 1.00 0.00 H new ATOM 236 N HIS A 15 1.375 -8.931 -0.552 1.00 0.00 N ATOM 237 CA HIS A 15 0.909 -9.597 0.699 1.00 0.00 C ATOM 238 C HIS A 15 2.100 -9.823 1.633 1.00 0.00 C ATOM 239 O HIS A 15 2.180 -10.896 2.208 1.00 0.00 O ATOM 240 CB HIS A 15 0.275 -10.945 0.347 1.00 0.00 C ATOM 241 CG HIS A 15 -0.615 -11.396 1.474 1.00 0.00 C ATOM 242 ND1 HIS A 15 -0.126 -12.094 2.567 1.00 0.00 N ATOM 243 CD2 HIS A 15 -1.965 -11.264 1.687 1.00 0.00 C ATOM 244 CE1 HIS A 15 -1.166 -12.353 3.380 1.00 0.00 C ATOM 245 NE2 HIS A 15 -2.311 -11.868 2.891 1.00 0.00 N ATOM 246 OXT HIS A 15 2.911 -8.921 1.757 1.00 0.00 O ATOM 0 H HIS A 15 2.015 -9.482 -1.124 1.00 0.00 H new ATOM 0 HA HIS A 15 0.174 -8.965 1.197 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -0.303 -10.857 -0.573 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.052 -11.687 0.165 1.00 0.00 H new ATOM 0 HD1 HIS A 15 0.845 -12.362 2.726 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.654 -10.766 1.020 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.085 -12.888 4.315 1.00 0.00 H new TER 254 HIS A 15