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= 0.0387 USER MOD Single : A 7 ASN : amide:sc= -2! C(o=-2!,f=-4.8!) 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= -3.46! C(o=-3.5!,f=-9.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -13.075 8.992 5.412 1.00 0.00 N ATOM 2 CA PRO A 1 -13.640 7.751 4.835 1.00 0.00 C ATOM 3 C PRO A 1 -12.736 6.562 5.165 1.00 0.00 C ATOM 4 O PRO A 1 -11.574 6.722 5.482 1.00 0.00 O ATOM 5 CB PRO A 1 -13.705 7.956 3.329 1.00 0.00 C ATOM 6 CG PRO A 1 -12.660 8.991 3.058 1.00 0.00 C ATOM 7 CD PRO A 1 -12.512 9.837 4.342 1.00 0.00 C ATOM 0 H2 PRO A 1 -12.349 8.761 6.091 1.00 0.00 H new ATOM 0 H3 PRO A 1 -13.801 9.504 5.914 1.00 0.00 H new ATOM 0 HA PRO A 1 -14.629 7.543 5.244 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -13.499 7.031 2.791 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -14.692 8.294 3.015 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -11.712 8.521 2.795 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -12.949 9.618 2.215 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -11.468 10.081 4.538 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -13.050 10.781 4.259 1.00 0.00 H new ATOM 17 N MET A 2 -13.259 5.367 5.090 1.00 0.00 N ATOM 18 CA MET A 2 -12.427 4.168 5.397 1.00 0.00 C ATOM 19 C MET A 2 -11.845 3.613 4.097 1.00 0.00 C ATOM 20 O MET A 2 -10.841 2.928 4.097 1.00 0.00 O ATOM 21 CB MET A 2 -13.294 3.098 6.064 1.00 0.00 C ATOM 22 CG MET A 2 -12.468 2.355 7.115 1.00 0.00 C ATOM 23 SD MET A 2 -12.089 3.474 8.486 1.00 0.00 S ATOM 24 CE MET A 2 -13.164 2.699 9.716 1.00 0.00 C ATOM 0 H MET A 2 -14.225 5.170 4.830 1.00 0.00 H new ATOM 0 HA MET A 2 -11.618 4.449 6.072 1.00 0.00 H new ATOM 0 HB2 MET A 2 -14.165 3.559 6.530 1.00 0.00 H new ATOM 0 HB3 MET A 2 -13.666 2.398 5.316 1.00 0.00 H new ATOM 0 HG2 MET A 2 -13.019 1.489 7.480 1.00 0.00 H new ATOM 0 HG3 MET A 2 -11.545 1.982 6.671 1.00 0.00 H new ATOM 0 HE1 MET A 2 -13.086 3.239 10.659 1.00 0.00 H new ATOM 0 HE2 MET A 2 -14.196 2.727 9.366 1.00 0.00 H new ATOM 0 HE3 MET A 2 -12.859 1.663 9.865 1.00 0.00 H new ATOM 34 N THR A 3 -12.467 3.905 2.987 1.00 0.00 N ATOM 35 CA THR A 3 -11.950 3.396 1.685 1.00 0.00 C ATOM 36 C THR A 3 -10.791 4.282 1.219 1.00 0.00 C ATOM 37 O THR A 3 -10.687 5.432 1.595 1.00 0.00 O ATOM 38 CB THR A 3 -13.073 3.432 0.645 1.00 0.00 C ATOM 39 OG1 THR A 3 -13.816 4.634 0.793 1.00 0.00 O ATOM 40 CG2 THR A 3 -13.998 2.230 0.847 1.00 0.00 C ATOM 0 H THR A 3 -13.311 4.474 2.926 1.00 0.00 H new ATOM 0 HA THR A 3 -11.599 2.371 1.805 1.00 0.00 H new ATOM 0 HB THR A 3 -12.642 3.392 -0.356 1.00 0.00 H new ATOM 0 HG1 THR A 3 -14.534 4.659 0.127 1.00 0.00 H new ATOM 0 HG21 THR A 3 -14.797 2.257 0.106 1.00 0.00 H new ATOM 0 HG22 THR A 3 -13.427 1.308 0.732 1.00 0.00 H new ATOM 0 HG23 THR A 3 -14.430 2.267 1.847 1.00 0.00 H new ATOM 48 N LEU A 4 -9.918 3.755 0.404 1.00 0.00 N ATOM 49 CA LEU A 4 -8.764 4.566 -0.083 1.00 0.00 C ATOM 50 C LEU A 4 -8.520 4.270 -1.569 1.00 0.00 C ATOM 51 O LEU A 4 -8.529 3.128 -1.984 1.00 0.00 O ATOM 52 CB LEU A 4 -7.508 4.203 0.716 1.00 0.00 C ATOM 53 CG LEU A 4 -7.605 2.755 1.210 1.00 0.00 C ATOM 54 CD1 LEU A 4 -6.238 2.079 1.087 1.00 0.00 C ATOM 55 CD2 LEU A 4 -8.045 2.748 2.675 1.00 0.00 C ATOM 0 H LEU A 4 -9.953 2.798 0.054 1.00 0.00 H new ATOM 0 HA LEU A 4 -8.987 5.625 0.048 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.622 4.325 0.093 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.398 4.879 1.564 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.333 2.213 0.606 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.308 1.050 1.439 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.921 2.085 0.044 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.509 2.620 1.691 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.115 1.719 3.029 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.315 3.290 3.277 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.019 3.230 2.765 1.00 0.00 H new ATOM 67 N PRO A 5 -8.298 5.287 -2.367 1.00 0.00 N ATOM 68 CA PRO A 5 -8.043 5.117 -3.826 1.00 0.00 C ATOM 69 C PRO A 5 -6.626 4.610 -4.108 1.00 0.00 C ATOM 70 O PRO A 5 -5.801 4.514 -3.219 1.00 0.00 O ATOM 71 CB PRO A 5 -8.221 6.524 -4.396 1.00 0.00 C ATOM 72 CG PRO A 5 -7.935 7.455 -3.263 1.00 0.00 C ATOM 73 CD PRO A 5 -8.268 6.706 -1.970 1.00 0.00 C ATOM 0 HA PRO A 5 -8.712 4.379 -4.268 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.540 6.699 -5.229 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.232 6.668 -4.776 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.889 7.762 -3.272 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.534 8.361 -3.348 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.517 6.888 -1.201 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.227 7.025 -1.562 1.00 0.00 H new ATOM 81 N GLU A 6 -6.335 4.284 -5.339 1.00 0.00 N ATOM 82 CA GLU A 6 -4.979 3.786 -5.680 1.00 0.00 C ATOM 83 C GLU A 6 -3.977 4.941 -5.620 1.00 0.00 C ATOM 84 O GLU A 6 -3.251 5.193 -6.561 1.00 0.00 O ATOM 85 CB GLU A 6 -4.993 3.204 -7.093 1.00 0.00 C ATOM 86 CG GLU A 6 -6.188 2.263 -7.248 1.00 0.00 C ATOM 87 CD GLU A 6 -6.053 1.480 -8.554 1.00 0.00 C ATOM 88 OE1 GLU A 6 -6.291 2.063 -9.599 1.00 0.00 O ATOM 89 OE2 GLU A 6 -5.713 0.310 -8.488 1.00 0.00 O ATOM 0 H GLU A 6 -6.984 4.343 -6.124 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.688 3.015 -4.967 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.052 4.007 -7.827 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.065 2.665 -7.284 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.236 1.576 -6.403 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.117 2.834 -7.248 1.00 0.00 H new ATOM 96 N ASN A 7 -3.926 5.643 -4.521 1.00 0.00 N ATOM 97 CA ASN A 7 -2.970 6.773 -4.402 1.00 0.00 C ATOM 98 C ASN A 7 -2.764 7.127 -2.927 1.00 0.00 C ATOM 99 O ASN A 7 -2.838 8.276 -2.538 1.00 0.00 O ATOM 100 CB ASN A 7 -3.512 7.993 -5.150 1.00 0.00 C ATOM 101 CG ASN A 7 -2.576 9.173 -4.947 1.00 0.00 C ATOM 102 OD1 ASN A 7 -1.488 9.029 -4.424 1.00 0.00 O ATOM 103 ND2 ASN A 7 -2.963 10.344 -5.348 1.00 0.00 N ATOM 0 H ASN A 7 -4.508 5.480 -3.700 1.00 0.00 H new ATOM 0 HA ASN A 7 -2.016 6.477 -4.838 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.605 7.769 -6.213 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.510 8.241 -4.788 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -2.353 11.152 -5.226 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.877 10.457 -5.786 1.00 0.00 H new ATOM 110 N TYR A 8 -2.503 6.150 -2.108 1.00 0.00 N ATOM 111 CA TYR A 8 -2.287 6.421 -0.658 1.00 0.00 C ATOM 112 C TYR A 8 -1.421 5.304 -0.077 1.00 0.00 C ATOM 113 O TYR A 8 -0.361 5.542 0.468 1.00 0.00 O ATOM 114 CB TYR A 8 -3.640 6.459 0.054 1.00 0.00 C ATOM 115 CG TYR A 8 -3.438 6.384 1.548 1.00 0.00 C ATOM 116 CD1 TYR A 8 -3.057 7.525 2.264 1.00 0.00 C ATOM 117 CD2 TYR A 8 -3.642 5.174 2.217 1.00 0.00 C ATOM 118 CE1 TYR A 8 -2.879 7.452 3.651 1.00 0.00 C ATOM 119 CE2 TYR A 8 -3.467 5.101 3.604 1.00 0.00 C ATOM 120 CZ TYR A 8 -3.085 6.240 4.321 1.00 0.00 C ATOM 121 OH TYR A 8 -2.912 6.168 5.688 1.00 0.00 O ATOM 0 H TYR A 8 -2.429 5.170 -2.380 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.787 7.380 -0.521 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.171 7.375 -0.204 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.260 5.627 -0.280 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.901 8.460 1.747 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.935 4.294 1.663 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.583 8.331 4.204 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.627 4.166 4.120 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.096 5.255 5.993 1.00 0.00 H new ATOM 131 N PHE A 9 -1.855 4.084 -0.217 1.00 0.00 N ATOM 132 CA PHE A 9 -1.057 2.937 0.294 1.00 0.00 C ATOM 133 C PHE A 9 -0.382 2.263 -0.887 1.00 0.00 C ATOM 134 O PHE A 9 -0.066 2.888 -1.880 1.00 0.00 O ATOM 135 CB PHE A 9 -1.979 1.933 0.995 1.00 0.00 C ATOM 136 CG PHE A 9 -2.587 0.997 -0.025 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.452 1.497 -1.006 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.289 -0.371 0.014 1.00 0.00 C ATOM 139 CE1 PHE A 9 -4.016 0.630 -1.949 1.00 0.00 C ATOM 140 CE2 PHE A 9 -2.853 -1.237 -0.929 1.00 0.00 C ATOM 141 CZ PHE A 9 -3.717 -0.737 -1.910 1.00 0.00 C ATOM 0 H PHE A 9 -2.735 3.831 -0.667 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.312 3.289 1.008 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.416 1.364 1.735 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.767 2.462 1.532 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.684 2.551 -1.035 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.624 -0.757 0.772 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.682 1.016 -2.707 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.622 -2.292 -0.900 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.153 -1.406 -2.637 1.00 0.00 H new ATOM 151 N SER A 10 -0.173 0.993 -0.793 1.00 0.00 N ATOM 152 CA SER A 10 0.467 0.267 -1.919 1.00 0.00 C ATOM 153 C SER A 10 -0.587 0.041 -3.003 1.00 0.00 C ATOM 154 O SER A 10 -1.410 -0.848 -2.907 1.00 0.00 O ATOM 155 CB SER A 10 0.997 -1.080 -1.429 1.00 0.00 C ATOM 156 OG SER A 10 1.533 -0.927 -0.121 1.00 0.00 O ATOM 0 H SER A 10 -0.416 0.419 0.014 1.00 0.00 H new ATOM 0 HA SER A 10 1.299 0.848 -2.317 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.195 -1.818 -1.422 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.765 -1.450 -2.108 1.00 0.00 H new ATOM 0 HG SER A 10 1.872 -1.790 0.197 1.00 0.00 H new ATOM 162 N GLU A 11 -0.582 0.855 -4.023 1.00 0.00 N ATOM 163 CA GLU A 11 -1.592 0.704 -5.097 1.00 0.00 C ATOM 164 C GLU A 11 -1.194 -0.455 -6.008 1.00 0.00 C ATOM 165 O GLU A 11 -0.990 -0.293 -7.195 1.00 0.00 O ATOM 166 CB GLU A 11 -1.676 2.001 -5.907 1.00 0.00 C ATOM 167 CG GLU A 11 -0.274 2.587 -6.087 1.00 0.00 C ATOM 168 CD GLU A 11 0.108 3.386 -4.841 1.00 0.00 C ATOM 169 OE1 GLU A 11 -0.658 4.259 -4.466 1.00 0.00 O ATOM 170 OE2 GLU A 11 1.158 3.113 -4.283 1.00 0.00 O ATOM 0 H GLU A 11 0.081 1.618 -4.155 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.567 0.495 -4.657 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.127 1.805 -6.880 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.318 2.719 -5.397 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.447 1.787 -6.255 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.247 3.230 -6.967 1.00 0.00 H new ATOM 177 N ARG A 12 -1.093 -1.629 -5.451 1.00 0.00 N ATOM 178 CA ARG A 12 -0.720 -2.819 -6.248 1.00 0.00 C ATOM 179 C ARG A 12 -1.147 -4.072 -5.481 1.00 0.00 C ATOM 180 O ARG A 12 -1.426 -4.016 -4.299 1.00 0.00 O ATOM 181 CB ARG A 12 0.794 -2.834 -6.473 1.00 0.00 C ATOM 182 CG ARG A 12 1.100 -2.424 -7.915 1.00 0.00 C ATOM 183 CD ARG A 12 2.596 -2.594 -8.188 1.00 0.00 C ATOM 184 NE ARG A 12 3.354 -2.445 -6.913 1.00 0.00 N ATOM 185 CZ ARG A 12 4.237 -1.493 -6.789 1.00 0.00 C ATOM 186 NH1 ARG A 12 3.846 -0.261 -6.598 1.00 0.00 N ATOM 187 NH2 ARG A 12 5.510 -1.769 -6.855 1.00 0.00 N ATOM 0 H ARG A 12 -1.257 -1.812 -4.461 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.217 -2.792 -7.218 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.282 -2.151 -5.778 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.192 -3.829 -6.274 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.521 -3.034 -8.608 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.805 -1.388 -8.080 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.788 -3.574 -8.625 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.931 -1.851 -8.912 1.00 0.00 H new ATOM 0 HE ARG A 12 3.182 -3.087 -6.139 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.851 -0.044 -6.546 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.536 0.484 -6.501 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.816 -2.730 -7.004 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.199 -1.023 -6.758 1.00 0.00 H new ATOM 201 N PRO A 13 -1.205 -5.195 -6.143 1.00 0.00 N ATOM 202 CA PRO A 13 -1.613 -6.477 -5.503 1.00 0.00 C ATOM 203 C PRO A 13 -0.527 -7.033 -4.579 1.00 0.00 C ATOM 204 O PRO A 13 0.106 -8.026 -4.877 1.00 0.00 O ATOM 205 CB PRO A 13 -1.849 -7.417 -6.686 1.00 0.00 C ATOM 206 CG PRO A 13 -1.013 -6.877 -7.799 1.00 0.00 C ATOM 207 CD PRO A 13 -0.887 -5.369 -7.570 1.00 0.00 C ATOM 0 HA PRO A 13 -2.491 -6.353 -4.869 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.560 -8.439 -6.439 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -2.903 -7.442 -6.963 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.031 -7.349 -7.808 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -1.475 -7.084 -8.764 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.117 -5.013 -7.801 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.577 -4.811 -8.203 1.00 0.00 H new ATOM 215 N TYR A 14 -0.307 -6.400 -3.458 1.00 0.00 N ATOM 216 CA TYR A 14 0.737 -6.897 -2.518 1.00 0.00 C ATOM 217 C TYR A 14 0.167 -8.051 -1.694 1.00 0.00 C ATOM 218 O TYR A 14 -1.021 -8.124 -1.449 1.00 0.00 O ATOM 219 CB TYR A 14 1.169 -5.765 -1.583 1.00 0.00 C ATOM 220 CG TYR A 14 2.602 -5.984 -1.163 1.00 0.00 C ATOM 221 CD1 TYR A 14 3.647 -5.635 -2.027 1.00 0.00 C ATOM 222 CD2 TYR A 14 2.887 -6.538 0.091 1.00 0.00 C ATOM 223 CE1 TYR A 14 4.976 -5.842 -1.638 1.00 0.00 C ATOM 224 CE2 TYR A 14 4.215 -6.744 0.481 1.00 0.00 C ATOM 225 CZ TYR A 14 5.260 -6.396 -0.383 1.00 0.00 C ATOM 226 OH TYR A 14 6.570 -6.599 0.000 1.00 0.00 O ATOM 0 H TYR A 14 -0.804 -5.563 -3.154 1.00 0.00 H new ATOM 0 HA TYR A 14 1.601 -7.244 -3.085 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.069 -4.804 -2.087 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.522 -5.735 -0.707 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.428 -5.206 -2.994 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.081 -6.807 0.758 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.782 -5.575 -2.305 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.434 -7.171 1.448 1.00 0.00 H new ATOM 0 HH TYR A 14 6.591 -6.989 0.899 1.00 0.00 H new ATOM 236 N HIS A 15 1.004 -8.956 -1.265 1.00 0.00 N ATOM 237 CA HIS A 15 0.506 -10.107 -0.460 1.00 0.00 C ATOM 238 C HIS A 15 0.619 -9.777 1.031 1.00 0.00 C ATOM 239 O HIS A 15 -0.274 -9.123 1.542 1.00 0.00 O ATOM 240 CB HIS A 15 1.345 -11.346 -0.774 1.00 0.00 C ATOM 241 CG HIS A 15 2.807 -10.993 -0.714 1.00 0.00 C ATOM 242 ND1 HIS A 15 3.246 -9.706 -0.443 1.00 0.00 N ATOM 243 CD2 HIS A 15 3.941 -11.748 -0.887 1.00 0.00 C ATOM 244 CE1 HIS A 15 4.591 -9.725 -0.461 1.00 0.00 C ATOM 245 NE2 HIS A 15 5.066 -10.946 -0.726 1.00 0.00 N ATOM 246 OXT HIS A 15 1.598 -10.185 1.635 1.00 0.00 O ATOM 0 H HIS A 15 2.009 -8.948 -1.437 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.537 -10.301 -0.709 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.122 -12.139 -0.060 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.093 -11.727 -1.763 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.957 -12.804 -1.114 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.211 -8.859 -0.283 1.00 0.00 H new ATOM 0 HE2 HIS A 15 6.044 -11.229 -0.795 1.00 0.00 H new TER 254 HIS A 15