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= -0.517 K(o=-0.52,f=-2.8!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 50:sc= 0.337 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.95! X(o=-2.9!,f=-3.2) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -15.456 5.413 -4.269 1.00 0.00 N ATOM 2 CA PRO A 1 -16.805 5.357 -3.665 1.00 0.00 C ATOM 3 C PRO A 1 -16.711 4.876 -2.215 1.00 0.00 C ATOM 4 O PRO A 1 -17.376 5.387 -1.337 1.00 0.00 O ATOM 5 CB PRO A 1 -17.620 4.375 -4.488 1.00 0.00 C ATOM 6 CG PRO A 1 -16.591 3.488 -5.114 1.00 0.00 C ATOM 7 CD PRO A 1 -15.293 4.313 -5.239 1.00 0.00 C ATOM 0 H2 PRO A 1 -14.745 5.343 -3.541 1.00 0.00 H new ATOM 0 H3 PRO A 1 -15.320 6.311 -4.734 1.00 0.00 H new ATOM 0 HA PRO A 1 -17.271 6.342 -3.662 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -18.310 3.807 -3.864 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -18.219 4.886 -5.242 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -16.425 2.600 -4.503 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -16.924 3.144 -6.093 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -14.416 3.709 -5.009 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -15.161 4.694 -6.252 1.00 0.00 H new ATOM 17 N MET A 2 -15.890 3.893 -1.957 1.00 0.00 N ATOM 18 CA MET A 2 -15.758 3.381 -0.564 1.00 0.00 C ATOM 19 C MET A 2 -14.277 3.232 -0.212 1.00 0.00 C ATOM 20 O MET A 2 -13.884 3.364 0.930 1.00 0.00 O ATOM 21 CB MET A 2 -16.448 2.019 -0.452 1.00 0.00 C ATOM 22 CG MET A 2 -17.762 2.042 -1.235 1.00 0.00 C ATOM 23 SD MET A 2 -19.013 1.085 -0.344 1.00 0.00 S ATOM 24 CE MET A 2 -20.114 0.786 -1.747 1.00 0.00 C ATOM 0 H MET A 2 -15.307 3.424 -2.650 1.00 0.00 H new ATOM 0 HA MET A 2 -16.226 4.083 0.126 1.00 0.00 H new ATOM 0 HB2 MET A 2 -15.796 1.237 -0.840 1.00 0.00 H new ATOM 0 HB3 MET A 2 -16.641 1.783 0.595 1.00 0.00 H new ATOM 0 HG2 MET A 2 -18.101 3.070 -1.367 1.00 0.00 H new ATOM 0 HG3 MET A 2 -17.611 1.625 -2.231 1.00 0.00 H new ATOM 0 HE1 MET A 2 -20.972 0.200 -1.418 1.00 0.00 H new ATOM 0 HE2 MET A 2 -20.458 1.739 -2.149 1.00 0.00 H new ATOM 0 HE3 MET A 2 -19.576 0.239 -2.521 1.00 0.00 H new ATOM 34 N THR A 3 -13.451 2.955 -1.184 1.00 0.00 N ATOM 35 CA THR A 3 -11.996 2.795 -0.906 1.00 0.00 C ATOM 36 C THR A 3 -11.225 3.957 -1.537 1.00 0.00 C ATOM 37 O THR A 3 -11.804 4.900 -2.037 1.00 0.00 O ATOM 38 CB THR A 3 -11.506 1.474 -1.504 1.00 0.00 C ATOM 39 OG1 THR A 3 -11.707 1.491 -2.910 1.00 0.00 O ATOM 40 CG2 THR A 3 -12.288 0.313 -0.888 1.00 0.00 C ATOM 0 H THR A 3 -13.722 2.833 -2.160 1.00 0.00 H new ATOM 0 HA THR A 3 -11.830 2.791 0.171 1.00 0.00 H new ATOM 0 HB THR A 3 -10.445 1.348 -1.290 1.00 0.00 H new ATOM 0 HG1 THR A 3 -11.392 0.647 -3.296 1.00 0.00 H new ATOM 0 HG21 THR A 3 -11.939 -0.628 -1.314 1.00 0.00 H new ATOM 0 HG22 THR A 3 -12.133 0.302 0.191 1.00 0.00 H new ATOM 0 HG23 THR A 3 -13.350 0.436 -1.101 1.00 0.00 H new ATOM 48 N LEU A 4 -9.921 3.896 -1.514 1.00 0.00 N ATOM 49 CA LEU A 4 -9.114 4.998 -2.112 1.00 0.00 C ATOM 50 C LEU A 4 -8.357 4.471 -3.337 1.00 0.00 C ATOM 51 O LEU A 4 -7.947 3.329 -3.378 1.00 0.00 O ATOM 52 CB LEU A 4 -8.114 5.521 -1.076 1.00 0.00 C ATOM 53 CG LEU A 4 -7.835 4.436 -0.034 1.00 0.00 C ATOM 54 CD1 LEU A 4 -7.138 3.250 -0.704 1.00 0.00 C ATOM 55 CD2 LEU A 4 -6.927 5.005 1.059 1.00 0.00 C ATOM 0 H LEU A 4 -9.380 3.132 -1.108 1.00 0.00 H new ATOM 0 HA LEU A 4 -9.776 5.809 -2.417 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.186 5.814 -1.568 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.512 6.412 -0.590 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.776 4.104 0.406 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.940 2.477 0.039 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.780 2.845 -1.486 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.197 3.582 -1.143 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.726 4.234 1.803 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -5.987 5.335 0.616 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.420 5.851 1.537 1.00 0.00 H new ATOM 67 N PRO A 5 -8.174 5.304 -4.329 1.00 0.00 N ATOM 68 CA PRO A 5 -7.457 4.927 -5.584 1.00 0.00 C ATOM 69 C PRO A 5 -5.944 4.805 -5.375 1.00 0.00 C ATOM 70 O PRO A 5 -5.451 4.885 -4.268 1.00 0.00 O ATOM 71 CB PRO A 5 -7.764 6.079 -6.540 1.00 0.00 C ATOM 72 CG PRO A 5 -8.055 7.254 -5.665 1.00 0.00 C ATOM 73 CD PRO A 5 -8.634 6.701 -4.363 1.00 0.00 C ATOM 0 HA PRO A 5 -7.779 3.953 -5.953 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -6.919 6.279 -7.198 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.616 5.844 -7.178 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.148 7.827 -5.472 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.762 7.929 -6.147 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -8.275 7.260 -3.499 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.722 6.762 -4.353 1.00 0.00 H new ATOM 81 N GLU A 6 -5.202 4.609 -6.434 1.00 0.00 N ATOM 82 CA GLU A 6 -3.729 4.482 -6.298 1.00 0.00 C ATOM 83 C GLU A 6 -3.140 5.830 -5.881 1.00 0.00 C ATOM 84 O GLU A 6 -2.450 6.476 -6.643 1.00 0.00 O ATOM 85 CB GLU A 6 -3.112 4.055 -7.635 1.00 0.00 C ATOM 86 CG GLU A 6 -4.045 3.080 -8.359 1.00 0.00 C ATOM 87 CD GLU A 6 -4.615 3.750 -9.610 1.00 0.00 C ATOM 88 OE1 GLU A 6 -3.840 4.051 -10.502 1.00 0.00 O ATOM 89 OE2 GLU A 6 -5.818 3.952 -9.654 1.00 0.00 O ATOM 0 H GLU A 6 -5.558 4.532 -7.387 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.505 3.729 -5.542 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.935 4.931 -8.259 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.144 3.584 -7.464 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.501 2.176 -8.634 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.855 2.775 -7.696 1.00 0.00 H new ATOM 96 N ASN A 7 -3.405 6.260 -4.678 1.00 0.00 N ATOM 97 CA ASN A 7 -2.859 7.560 -4.219 1.00 0.00 C ATOM 98 C ASN A 7 -2.823 7.586 -2.692 1.00 0.00 C ATOM 99 O ASN A 7 -3.167 8.569 -2.067 1.00 0.00 O ATOM 100 CB ASN A 7 -3.740 8.698 -4.739 1.00 0.00 C ATOM 101 CG ASN A 7 -3.079 10.036 -4.451 1.00 0.00 C ATOM 102 OD1 ASN A 7 -1.965 10.096 -3.970 1.00 0.00 O ATOM 103 ND2 ASN A 7 -3.733 11.121 -4.732 1.00 0.00 N ATOM 0 H ASN A 7 -3.977 5.764 -3.995 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.847 7.688 -4.604 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.900 8.585 -5.811 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.720 8.657 -4.264 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.312 12.032 -4.549 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.668 11.063 -5.136 1.00 0.00 H new ATOM 110 N TYR A 8 -2.401 6.510 -2.093 1.00 0.00 N ATOM 111 CA TYR A 8 -2.330 6.460 -0.606 1.00 0.00 C ATOM 112 C TYR A 8 -1.392 5.329 -0.181 1.00 0.00 C ATOM 113 O TYR A 8 -0.272 5.559 0.230 1.00 0.00 O ATOM 114 CB TYR A 8 -3.725 6.208 -0.031 1.00 0.00 C ATOM 115 CG TYR A 8 -3.659 6.258 1.477 1.00 0.00 C ATOM 116 CD1 TYR A 8 -3.406 7.474 2.125 1.00 0.00 C ATOM 117 CD2 TYR A 8 -3.845 5.091 2.225 1.00 0.00 C ATOM 118 CE1 TYR A 8 -3.342 7.520 3.523 1.00 0.00 C ATOM 119 CE2 TYR A 8 -3.779 5.137 3.623 1.00 0.00 C ATOM 120 CZ TYR A 8 -3.528 6.352 4.272 1.00 0.00 C ATOM 121 OH TYR A 8 -3.463 6.398 5.649 1.00 0.00 O ATOM 0 H TYR A 8 -2.101 5.660 -2.570 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.952 7.411 -0.230 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.424 6.958 -0.401 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.096 5.237 -0.358 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.261 8.375 1.547 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.040 4.154 1.724 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.149 8.457 4.024 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.922 4.236 4.200 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.616 5.501 6.014 1.00 0.00 H new ATOM 131 N PHE A 9 -1.843 4.109 -0.277 1.00 0.00 N ATOM 132 CA PHE A 9 -0.983 2.959 0.120 1.00 0.00 C ATOM 133 C PHE A 9 -0.530 2.205 -1.127 1.00 0.00 C ATOM 134 O PHE A 9 -0.571 2.716 -2.228 1.00 0.00 O ATOM 135 CB PHE A 9 -1.776 2.017 1.033 1.00 0.00 C ATOM 136 CG PHE A 9 -2.565 1.035 0.201 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.538 1.496 -0.693 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.328 -0.340 0.327 1.00 0.00 C ATOM 139 CE1 PHE A 9 -4.273 0.584 -1.461 1.00 0.00 C ATOM 140 CE2 PHE A 9 -3.063 -1.252 -0.440 1.00 0.00 C ATOM 141 CZ PHE A 9 -4.035 -0.789 -1.334 1.00 0.00 C ATOM 0 H PHE A 9 -2.772 3.858 -0.614 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.108 3.328 0.655 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.096 1.481 1.695 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.450 2.593 1.667 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.722 2.556 -0.791 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.577 -0.697 1.017 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.023 0.940 -2.151 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.880 -2.312 -0.342 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.602 -1.492 -1.926 1.00 0.00 H new ATOM 151 N SER A 10 -0.091 0.994 -0.956 1.00 0.00 N ATOM 152 CA SER A 10 0.378 0.191 -2.120 1.00 0.00 C ATOM 153 C SER A 10 -0.833 -0.367 -2.875 1.00 0.00 C ATOM 154 O SER A 10 -1.339 -1.425 -2.556 1.00 0.00 O ATOM 155 CB SER A 10 1.241 -0.964 -1.609 1.00 0.00 C ATOM 156 OG SER A 10 0.872 -1.266 -0.270 1.00 0.00 O ATOM 0 H SER A 10 -0.035 0.520 -0.055 1.00 0.00 H new ATOM 0 HA SER A 10 0.963 0.818 -2.793 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.108 -1.841 -2.242 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.296 -0.694 -1.656 1.00 0.00 H new ATOM 0 HG SER A 10 -0.101 -1.370 -0.214 1.00 0.00 H new ATOM 162 N GLU A 11 -1.310 0.338 -3.869 1.00 0.00 N ATOM 163 CA GLU A 11 -2.490 -0.151 -4.624 1.00 0.00 C ATOM 164 C GLU A 11 -2.043 -1.132 -5.705 1.00 0.00 C ATOM 165 O GLU A 11 -2.693 -1.317 -6.713 1.00 0.00 O ATOM 166 CB GLU A 11 -3.234 1.036 -5.250 1.00 0.00 C ATOM 167 CG GLU A 11 -4.539 0.570 -5.912 1.00 0.00 C ATOM 168 CD GLU A 11 -5.233 -0.477 -5.038 1.00 0.00 C ATOM 169 OE1 GLU A 11 -4.836 -1.629 -5.101 1.00 0.00 O ATOM 170 OE2 GLU A 11 -6.149 -0.109 -4.320 1.00 0.00 O ATOM 0 H GLU A 11 -0.930 1.230 -4.186 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.166 -0.668 -3.943 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.454 1.779 -4.483 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.598 1.521 -5.990 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.201 1.422 -6.066 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.326 0.150 -6.895 1.00 0.00 H new ATOM 177 N ARG A 12 -0.948 -1.782 -5.472 1.00 0.00 N ATOM 178 CA ARG A 12 -0.441 -2.788 -6.437 1.00 0.00 C ATOM 179 C ARG A 12 0.561 -3.694 -5.718 1.00 0.00 C ATOM 180 O ARG A 12 0.430 -4.902 -5.727 1.00 0.00 O ATOM 181 CB ARG A 12 0.214 -2.108 -7.646 1.00 0.00 C ATOM 182 CG ARG A 12 -0.532 -2.507 -8.922 1.00 0.00 C ATOM 183 CD ARG A 12 0.293 -2.101 -10.146 1.00 0.00 C ATOM 184 NE ARG A 12 0.219 -0.624 -10.327 1.00 0.00 N ATOM 185 CZ ARG A 12 -0.248 -0.124 -11.438 1.00 0.00 C ATOM 186 NH1 ARG A 12 -1.164 -0.765 -12.110 1.00 0.00 N ATOM 187 NH2 ARG A 12 0.203 1.019 -11.877 1.00 0.00 N ATOM 0 H ARG A 12 -0.371 -1.658 -4.640 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.274 -3.384 -6.811 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.193 -1.025 -7.523 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.262 -2.400 -7.718 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.709 -3.582 -8.931 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.508 -2.023 -8.951 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.330 -2.411 -10.018 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.083 -2.606 -11.035 1.00 0.00 H new ATOM 0 HE ARG A 12 0.534 -0.003 -9.582 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.516 -1.659 -11.767 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.528 -0.373 -12.978 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.920 1.520 -11.352 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.161 1.411 -12.745 1.00 0.00 H new ATOM 201 N PRO A 13 1.541 -3.112 -5.076 1.00 0.00 N ATOM 202 CA PRO A 13 2.562 -3.868 -4.314 1.00 0.00 C ATOM 203 C PRO A 13 2.102 -4.122 -2.877 1.00 0.00 C ATOM 204 O PRO A 13 2.814 -3.868 -1.926 1.00 0.00 O ATOM 205 CB PRO A 13 3.778 -2.942 -4.332 1.00 0.00 C ATOM 206 CG PRO A 13 3.238 -1.553 -4.510 1.00 0.00 C ATOM 207 CD PRO A 13 1.789 -1.667 -5.007 1.00 0.00 C ATOM 0 HA PRO A 13 2.763 -4.850 -4.741 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.345 -3.024 -3.405 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.456 -3.204 -5.144 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.276 -1.006 -3.568 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.844 -0.997 -5.226 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.095 -1.177 -4.325 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.665 -1.195 -5.982 1.00 0.00 H new ATOM 215 N TYR A 14 0.904 -4.610 -2.721 1.00 0.00 N ATOM 216 CA TYR A 14 0.369 -4.874 -1.357 1.00 0.00 C ATOM 217 C TYR A 14 0.690 -6.312 -0.946 1.00 0.00 C ATOM 218 O TYR A 14 0.460 -7.246 -1.686 1.00 0.00 O ATOM 219 CB TYR A 14 -1.148 -4.666 -1.364 1.00 0.00 C ATOM 220 CG TYR A 14 -1.777 -5.415 -0.215 1.00 0.00 C ATOM 221 CD1 TYR A 14 -1.284 -5.254 1.085 1.00 0.00 C ATOM 222 CD2 TYR A 14 -2.862 -6.270 -0.450 1.00 0.00 C ATOM 223 CE1 TYR A 14 -1.873 -5.947 2.149 1.00 0.00 C ATOM 224 CE2 TYR A 14 -3.451 -6.963 0.614 1.00 0.00 C ATOM 225 CZ TYR A 14 -2.958 -6.801 1.914 1.00 0.00 C ATOM 226 OH TYR A 14 -3.539 -7.483 2.963 1.00 0.00 O ATOM 0 H TYR A 14 0.268 -4.839 -3.485 1.00 0.00 H new ATOM 0 HA TYR A 14 0.829 -4.189 -0.645 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.378 -3.603 -1.286 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.567 -5.014 -2.308 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.448 -4.594 1.267 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.244 -6.394 -1.453 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.491 -5.823 3.151 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.286 -7.623 0.432 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.279 -8.031 2.627 1.00 0.00 H new ATOM 236 N HIS A 15 1.223 -6.495 0.232 1.00 0.00 N ATOM 237 CA HIS A 15 1.562 -7.872 0.691 1.00 0.00 C ATOM 238 C HIS A 15 0.980 -8.099 2.088 1.00 0.00 C ATOM 239 O HIS A 15 1.113 -9.204 2.590 1.00 0.00 O ATOM 240 CB HIS A 15 3.083 -8.033 0.739 1.00 0.00 C ATOM 241 CG HIS A 15 3.687 -7.487 -0.527 1.00 0.00 C ATOM 242 ND1 HIS A 15 3.899 -6.130 -0.721 1.00 0.00 N ATOM 243 CD2 HIS A 15 4.129 -8.102 -1.671 1.00 0.00 C ATOM 244 CE1 HIS A 15 4.447 -5.976 -1.940 1.00 0.00 C ATOM 245 NE2 HIS A 15 4.608 -7.147 -2.563 1.00 0.00 N ATOM 246 OXT HIS A 15 0.413 -7.166 2.632 1.00 0.00 O ATOM 0 H HIS A 15 1.438 -5.751 0.896 1.00 0.00 H new ATOM 0 HA HIS A 15 1.142 -8.601 -0.001 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.488 -7.507 1.604 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.344 -9.085 0.855 1.00 0.00 H new ATOM 0 HD2 HIS A 15 4.108 -9.167 -1.852 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.723 -5.022 -2.364 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.998 -7.307 -3.492 1.00 0.00 H new TER 254 HIS A 15