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= -2.9! C(o=-2.9!,f=-5.8!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot -22:sc= 1.08! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.017) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -12.934 4.893 6.268 1.00 0.00 N ATOM 2 CA PRO A 1 -13.515 3.727 5.567 1.00 0.00 C ATOM 3 C PRO A 1 -14.055 4.155 4.200 1.00 0.00 C ATOM 4 O PRO A 1 -15.244 4.322 4.016 1.00 0.00 O ATOM 5 CB PRO A 1 -14.648 3.209 6.438 1.00 0.00 C ATOM 6 CG PRO A 1 -15.057 4.400 7.245 1.00 0.00 C ATOM 7 CD PRO A 1 -13.816 5.310 7.374 1.00 0.00 C ATOM 0 H2 PRO A 1 -12.809 5.665 5.613 1.00 0.00 H new ATOM 0 H3 PRO A 1 -12.010 4.656 6.630 1.00 0.00 H new ATOM 0 HA PRO A 1 -12.765 2.954 5.403 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -15.474 2.832 5.835 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -14.318 2.389 7.076 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -15.875 4.932 6.759 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -15.414 4.095 8.228 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -14.086 6.363 7.291 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -13.328 5.181 8.340 1.00 0.00 H new ATOM 17 N MET A 2 -13.188 4.335 3.240 1.00 0.00 N ATOM 18 CA MET A 2 -13.652 4.753 1.887 1.00 0.00 C ATOM 19 C MET A 2 -13.002 3.864 0.824 1.00 0.00 C ATOM 20 O MET A 2 -13.224 2.671 0.778 1.00 0.00 O ATOM 21 CB MET A 2 -13.258 6.211 1.643 1.00 0.00 C ATOM 22 CG MET A 2 -14.213 7.133 2.404 1.00 0.00 C ATOM 23 SD MET A 2 -15.731 7.356 1.442 1.00 0.00 S ATOM 24 CE MET A 2 -16.673 8.248 2.704 1.00 0.00 C ATOM 0 H MET A 2 -12.180 4.211 3.335 1.00 0.00 H new ATOM 0 HA MET A 2 -14.736 4.653 1.828 1.00 0.00 H new ATOM 0 HB2 MET A 2 -12.233 6.381 1.971 1.00 0.00 H new ATOM 0 HB3 MET A 2 -13.293 6.434 0.577 1.00 0.00 H new ATOM 0 HG2 MET A 2 -14.447 6.707 3.379 1.00 0.00 H new ATOM 0 HG3 MET A 2 -13.738 8.098 2.583 1.00 0.00 H new ATOM 0 HE1 MET A 2 -17.662 8.490 2.316 1.00 0.00 H new ATOM 0 HE2 MET A 2 -16.774 7.624 3.592 1.00 0.00 H new ATOM 0 HE3 MET A 2 -16.151 9.168 2.965 1.00 0.00 H new ATOM 34 N THR A 3 -12.201 4.437 -0.033 1.00 0.00 N ATOM 35 CA THR A 3 -11.539 3.624 -1.093 1.00 0.00 C ATOM 36 C THR A 3 -10.120 4.149 -1.326 1.00 0.00 C ATOM 37 O THR A 3 -9.846 5.321 -1.160 1.00 0.00 O ATOM 38 CB THR A 3 -12.341 3.731 -2.393 1.00 0.00 C ATOM 39 OG1 THR A 3 -12.773 5.073 -2.572 1.00 0.00 O ATOM 40 CG2 THR A 3 -13.556 2.806 -2.324 1.00 0.00 C ATOM 0 H THR A 3 -11.977 5.432 -0.045 1.00 0.00 H new ATOM 0 HA THR A 3 -11.495 2.582 -0.777 1.00 0.00 H new ATOM 0 HB THR A 3 -11.712 3.436 -3.233 1.00 0.00 H new ATOM 0 HG1 THR A 3 -13.285 5.144 -3.405 1.00 0.00 H new ATOM 0 HG21 THR A 3 -14.125 2.884 -3.250 1.00 0.00 H new ATOM 0 HG22 THR A 3 -13.223 1.777 -2.188 1.00 0.00 H new ATOM 0 HG23 THR A 3 -14.187 3.097 -1.484 1.00 0.00 H new ATOM 48 N LEU A 4 -9.216 3.292 -1.713 1.00 0.00 N ATOM 49 CA LEU A 4 -7.818 3.745 -1.960 1.00 0.00 C ATOM 50 C LEU A 4 -7.480 3.559 -3.441 1.00 0.00 C ATOM 51 O LEU A 4 -6.888 2.570 -3.829 1.00 0.00 O ATOM 52 CB LEU A 4 -6.851 2.915 -1.113 1.00 0.00 C ATOM 53 CG LEU A 4 -7.544 2.483 0.180 1.00 0.00 C ATOM 54 CD1 LEU A 4 -6.606 1.580 0.983 1.00 0.00 C ATOM 55 CD2 LEU A 4 -7.890 3.723 1.010 1.00 0.00 C ATOM 0 H LEU A 4 -9.385 2.298 -1.869 1.00 0.00 H new ATOM 0 HA LEU A 4 -7.725 4.797 -1.690 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.522 2.039 -1.672 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.960 3.499 -0.883 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.457 1.938 -0.060 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.099 1.271 1.905 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.356 0.698 0.393 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.694 2.126 1.224 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.384 3.417 1.932 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.976 4.266 1.251 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.556 4.369 0.438 1.00 0.00 H new ATOM 67 N PRO A 5 -7.859 4.501 -4.263 1.00 0.00 N ATOM 68 CA PRO A 5 -7.596 4.439 -5.727 1.00 0.00 C ATOM 69 C PRO A 5 -6.139 4.758 -6.068 1.00 0.00 C ATOM 70 O PRO A 5 -5.801 5.872 -6.418 1.00 0.00 O ATOM 71 CB PRO A 5 -8.529 5.500 -6.312 1.00 0.00 C ATOM 72 CG PRO A 5 -8.769 6.479 -5.208 1.00 0.00 C ATOM 73 CD PRO A 5 -8.578 5.729 -3.886 1.00 0.00 C ATOM 0 HA PRO A 5 -7.771 3.440 -6.127 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -8.076 5.987 -7.176 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.464 5.055 -6.651 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -8.075 7.316 -5.279 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -9.775 6.893 -5.273 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -8.006 6.321 -3.172 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.535 5.501 -3.416 1.00 0.00 H new ATOM 81 N GLU A 6 -5.275 3.782 -5.974 1.00 0.00 N ATOM 82 CA GLU A 6 -3.843 4.011 -6.296 1.00 0.00 C ATOM 83 C GLU A 6 -3.441 5.440 -5.923 1.00 0.00 C ATOM 84 O GLU A 6 -2.960 6.191 -6.749 1.00 0.00 O ATOM 85 CB GLU A 6 -3.626 3.795 -7.792 1.00 0.00 C ATOM 86 CG GLU A 6 -2.182 4.144 -8.152 1.00 0.00 C ATOM 87 CD GLU A 6 -2.160 5.407 -9.016 1.00 0.00 C ATOM 88 OE1 GLU A 6 -2.686 5.358 -10.116 1.00 0.00 O ATOM 89 OE2 GLU A 6 -1.618 6.401 -8.563 1.00 0.00 O ATOM 0 H GLU A 6 -5.505 2.831 -5.686 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.230 3.312 -5.727 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.838 2.759 -8.055 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.315 4.416 -8.364 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.598 4.301 -7.245 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.720 3.316 -8.689 1.00 0.00 H new ATOM 96 N ASN A 7 -3.622 5.823 -4.688 1.00 0.00 N ATOM 97 CA ASN A 7 -3.236 7.196 -4.280 1.00 0.00 C ATOM 98 C ASN A 7 -3.091 7.268 -2.760 1.00 0.00 C ATOM 99 O ASN A 7 -3.422 8.258 -2.139 1.00 0.00 O ATOM 100 CB ASN A 7 -4.298 8.193 -4.749 1.00 0.00 C ATOM 101 CG ASN A 7 -4.024 9.560 -4.145 1.00 0.00 C ATOM 102 OD1 ASN A 7 -2.935 9.836 -3.683 1.00 0.00 O ATOM 103 ND2 ASN A 7 -4.983 10.432 -4.136 1.00 0.00 N ATOM 0 H ASN A 7 -4.020 5.243 -3.949 1.00 0.00 H new ATOM 0 HA ASN A 7 -2.280 7.448 -4.739 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.293 8.259 -5.837 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -5.289 7.848 -4.455 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -4.826 11.358 -3.739 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.894 10.192 -4.526 1.00 0.00 H new ATOM 110 N TYR A 8 -2.591 6.229 -2.161 1.00 0.00 N ATOM 111 CA TYR A 8 -2.414 6.237 -0.680 1.00 0.00 C ATOM 112 C TYR A 8 -1.425 5.143 -0.269 1.00 0.00 C ATOM 113 O TYR A 8 -0.232 5.364 -0.199 1.00 0.00 O ATOM 114 CB TYR A 8 -3.767 5.995 -0.007 1.00 0.00 C ATOM 115 CG TYR A 8 -3.565 5.636 1.448 1.00 0.00 C ATOM 116 CD1 TYR A 8 -2.635 6.339 2.228 1.00 0.00 C ATOM 117 CD2 TYR A 8 -4.313 4.599 2.019 1.00 0.00 C ATOM 118 CE1 TYR A 8 -2.457 6.003 3.576 1.00 0.00 C ATOM 119 CE2 TYR A 8 -4.134 4.265 3.366 1.00 0.00 C ATOM 120 CZ TYR A 8 -3.206 4.967 4.144 1.00 0.00 C ATOM 121 OH TYR A 8 -3.031 4.637 5.473 1.00 0.00 O ATOM 0 H TYR A 8 -2.296 5.372 -2.629 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.021 7.204 -0.366 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.387 6.888 -0.087 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.298 5.192 -0.518 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.057 7.139 1.789 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.029 4.056 1.419 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.741 6.544 4.177 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.712 3.465 3.805 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.629 3.897 5.708 1.00 0.00 H new ATOM 131 N PHE A 9 -1.912 3.962 0.001 1.00 0.00 N ATOM 132 CA PHE A 9 -1.007 2.849 0.404 1.00 0.00 C ATOM 133 C PHE A 9 -0.345 2.261 -0.833 1.00 0.00 C ATOM 134 O PHE A 9 -0.049 2.954 -1.786 1.00 0.00 O ATOM 135 CB PHE A 9 -1.816 1.766 1.125 1.00 0.00 C ATOM 136 CG PHE A 9 -2.423 0.819 0.118 1.00 0.00 C ATOM 137 CD1 PHE A 9 -2.944 1.313 -1.083 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.466 -0.555 0.388 1.00 0.00 C ATOM 139 CE1 PHE A 9 -3.510 0.434 -2.014 1.00 0.00 C ATOM 140 CE2 PHE A 9 -3.031 -1.434 -0.543 1.00 0.00 C ATOM 141 CZ PHE A 9 -3.553 -0.940 -1.744 1.00 0.00 C ATOM 0 H PHE A 9 -2.902 3.720 -0.041 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.238 3.229 1.077 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.172 1.216 1.812 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.602 2.226 1.724 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.909 2.372 -1.292 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.063 -0.936 1.315 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.914 0.815 -2.940 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.064 -2.493 -0.335 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.989 -1.618 -2.463 1.00 0.00 H new ATOM 151 N SER A 10 -0.108 0.991 -0.817 1.00 0.00 N ATOM 152 CA SER A 10 0.546 0.339 -1.987 1.00 0.00 C ATOM 153 C SER A 10 -0.485 0.162 -3.101 1.00 0.00 C ATOM 154 O SER A 10 -1.464 -0.540 -2.954 1.00 0.00 O ATOM 155 CB SER A 10 1.089 -1.028 -1.571 1.00 0.00 C ATOM 156 OG SER A 10 0.047 -1.991 -1.654 1.00 0.00 O ATOM 0 H SER A 10 -0.337 0.366 -0.044 1.00 0.00 H new ATOM 0 HA SER A 10 1.368 0.960 -2.343 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.918 -1.315 -2.218 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.479 -0.983 -0.554 1.00 0.00 H new ATOM 0 HG SER A 10 -0.821 -1.539 -1.603 1.00 0.00 H new ATOM 162 N GLU A 11 -0.276 0.815 -4.210 1.00 0.00 N ATOM 163 CA GLU A 11 -1.239 0.719 -5.333 1.00 0.00 C ATOM 164 C GLU A 11 -1.033 -0.592 -6.093 1.00 0.00 C ATOM 165 O GLU A 11 -0.819 -0.600 -7.289 1.00 0.00 O ATOM 166 CB GLU A 11 -1.023 1.901 -6.279 1.00 0.00 C ATOM 167 CG GLU A 11 0.374 1.818 -6.904 1.00 0.00 C ATOM 168 CD GLU A 11 1.265 2.909 -6.307 1.00 0.00 C ATOM 169 OE1 GLU A 11 0.754 3.983 -6.039 1.00 0.00 O ATOM 170 OE2 GLU A 11 2.444 2.650 -6.126 1.00 0.00 O ATOM 0 H GLU A 11 0.530 1.416 -4.384 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.255 0.741 -4.940 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.782 1.896 -7.061 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.133 2.839 -5.735 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.809 0.836 -6.719 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.308 1.938 -7.985 1.00 0.00 H new ATOM 177 N ARG A 12 -1.106 -1.699 -5.412 1.00 0.00 N ATOM 178 CA ARG A 12 -0.924 -3.002 -6.091 1.00 0.00 C ATOM 179 C ARG A 12 -1.515 -4.115 -5.221 1.00 0.00 C ATOM 180 O ARG A 12 -1.445 -4.064 -4.008 1.00 0.00 O ATOM 181 CB ARG A 12 0.567 -3.262 -6.320 1.00 0.00 C ATOM 182 CG ARG A 12 1.381 -2.540 -5.244 1.00 0.00 C ATOM 183 CD ARG A 12 2.846 -2.973 -5.332 1.00 0.00 C ATOM 184 NE ARG A 12 3.129 -3.982 -4.271 1.00 0.00 N ATOM 185 CZ ARG A 12 3.929 -3.685 -3.282 1.00 0.00 C ATOM 186 NH1 ARG A 12 5.222 -3.687 -3.465 1.00 0.00 N ATOM 187 NH2 ARG A 12 3.436 -3.384 -2.112 1.00 0.00 N ATOM 0 H ARG A 12 -1.285 -1.754 -4.409 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.435 -2.984 -7.054 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.770 -4.332 -6.288 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.861 -2.912 -7.310 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.302 -1.461 -5.376 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.982 -2.770 -4.256 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.053 -3.395 -6.315 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.500 -2.109 -5.212 1.00 0.00 H new ATOM 0 HE ARG A 12 2.697 -4.905 -4.318 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.607 -3.920 -4.380 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.847 -3.455 -2.693 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.426 -3.381 -1.970 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.061 -3.152 -1.340 1.00 0.00 H new ATOM 201 N PRO A 13 -2.090 -5.115 -5.835 1.00 0.00 N ATOM 202 CA PRO A 13 -2.699 -6.260 -5.102 1.00 0.00 C ATOM 203 C PRO A 13 -1.637 -7.186 -4.507 1.00 0.00 C ATOM 204 O PRO A 13 -1.506 -8.330 -4.895 1.00 0.00 O ATOM 205 CB PRO A 13 -3.513 -6.988 -6.174 1.00 0.00 C ATOM 206 CG PRO A 13 -2.862 -6.641 -7.473 1.00 0.00 C ATOM 207 CD PRO A 13 -2.220 -5.264 -7.293 1.00 0.00 C ATOM 0 HA PRO A 13 -3.301 -5.931 -4.255 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.507 -8.065 -6.007 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.555 -6.669 -6.160 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -2.112 -7.385 -7.740 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -3.595 -6.623 -8.280 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -1.250 -5.209 -7.787 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.840 -4.476 -7.720 1.00 0.00 H new ATOM 215 N TYR A 14 -0.873 -6.697 -3.568 1.00 0.00 N ATOM 216 CA TYR A 14 0.186 -7.543 -2.949 1.00 0.00 C ATOM 217 C TYR A 14 0.231 -7.283 -1.441 1.00 0.00 C ATOM 218 O TYR A 14 -0.601 -6.584 -0.897 1.00 0.00 O ATOM 219 CB TYR A 14 1.541 -7.188 -3.570 1.00 0.00 C ATOM 220 CG TYR A 14 2.175 -8.427 -4.155 1.00 0.00 C ATOM 221 CD1 TYR A 14 1.526 -9.131 -5.177 1.00 0.00 C ATOM 222 CD2 TYR A 14 3.414 -8.870 -3.678 1.00 0.00 C ATOM 223 CE1 TYR A 14 2.116 -10.278 -5.720 1.00 0.00 C ATOM 224 CE2 TYR A 14 4.005 -10.016 -4.221 1.00 0.00 C ATOM 225 CZ TYR A 14 3.355 -10.721 -5.243 1.00 0.00 C ATOM 226 OH TYR A 14 3.937 -11.852 -5.779 1.00 0.00 O ATOM 0 H TYR A 14 -0.937 -5.747 -3.203 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.034 -8.595 -3.127 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.409 -6.434 -4.346 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.196 -6.755 -2.814 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.570 -8.789 -5.546 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.914 -8.327 -2.890 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.615 -10.822 -6.507 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.961 -10.357 -3.853 1.00 0.00 H new ATOM 0 HH TYR A 14 4.795 -12.020 -5.336 1.00 0.00 H new ATOM 236 N HIS A 15 1.197 -7.839 -0.761 1.00 0.00 N ATOM 237 CA HIS A 15 1.295 -7.621 0.710 1.00 0.00 C ATOM 238 C HIS A 15 2.488 -6.711 1.011 1.00 0.00 C ATOM 239 O HIS A 15 3.184 -6.351 0.075 1.00 0.00 O ATOM 240 CB HIS A 15 1.488 -8.967 1.414 1.00 0.00 C ATOM 241 CG HIS A 15 0.174 -9.433 1.977 1.00 0.00 C ATOM 242 ND1 HIS A 15 -0.384 -8.871 3.114 1.00 0.00 N ATOM 243 CD2 HIS A 15 -0.704 -10.408 1.571 1.00 0.00 C ATOM 244 CE1 HIS A 15 -1.545 -9.507 3.353 1.00 0.00 C ATOM 245 NE2 HIS A 15 -1.789 -10.453 2.442 1.00 0.00 N ATOM 246 OXT HIS A 15 2.685 -6.389 2.171 1.00 0.00 O ATOM 0 H HIS A 15 1.922 -8.435 -1.161 1.00 0.00 H new ATOM 0 HA HIS A 15 0.380 -7.152 1.070 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.876 -9.704 0.711 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.223 -8.869 2.213 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.573 -11.043 0.707 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.200 -9.280 4.181 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.596 -11.074 2.395 1.00 0.00 H new TER 254 HIS A 15