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= 0.0981 USER MOD Single : A 7 ASN : amide:sc= -1.5! C(o=-1.5!,f=-4.2!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.111 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.206 X(o=-0.21,f=0.036) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -16.176 0.071 1.461 1.00 0.00 N ATOM 2 CA PRO A 1 -15.133 0.726 2.281 1.00 0.00 C ATOM 3 C PRO A 1 -14.018 -0.275 2.601 1.00 0.00 C ATOM 4 O PRO A 1 -13.802 -1.227 1.877 1.00 0.00 O ATOM 5 CB PRO A 1 -15.807 1.191 3.562 1.00 0.00 C ATOM 6 CG PRO A 1 -16.994 0.290 3.694 1.00 0.00 C ATOM 7 CD PRO A 1 -17.388 -0.156 2.271 1.00 0.00 C ATOM 0 H2 PRO A 1 -15.828 -0.817 1.100 1.00 0.00 H new ATOM 0 H3 PRO A 1 -16.401 0.653 0.654 1.00 0.00 H new ATOM 0 HA PRO A 1 -14.685 1.567 1.752 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -15.140 1.101 4.419 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -16.105 2.238 3.499 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -16.755 -0.573 4.315 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -17.821 0.811 4.177 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -17.687 -1.204 2.252 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -18.231 0.422 1.893 1.00 0.00 H new ATOM 17 N MET A 2 -13.309 -0.067 3.679 1.00 0.00 N ATOM 18 CA MET A 2 -12.209 -1.005 4.051 1.00 0.00 C ATOM 19 C MET A 2 -11.057 -0.872 3.050 1.00 0.00 C ATOM 20 O MET A 2 -9.903 -0.804 3.424 1.00 0.00 O ATOM 21 CB MET A 2 -12.734 -2.444 4.043 1.00 0.00 C ATOM 22 CG MET A 2 -11.781 -3.350 4.829 1.00 0.00 C ATOM 23 SD MET A 2 -12.715 -4.720 5.551 1.00 0.00 S ATOM 24 CE MET A 2 -11.881 -4.746 7.158 1.00 0.00 C ATOM 0 H MET A 2 -13.445 0.715 4.320 1.00 0.00 H new ATOM 0 HA MET A 2 -11.849 -0.758 5.050 1.00 0.00 H new ATOM 0 HB2 MET A 2 -13.730 -2.480 4.484 1.00 0.00 H new ATOM 0 HB3 MET A 2 -12.826 -2.801 3.017 1.00 0.00 H new ATOM 0 HG2 MET A 2 -11.001 -3.734 4.171 1.00 0.00 H new ATOM 0 HG3 MET A 2 -11.284 -2.780 5.614 1.00 0.00 H new ATOM 0 HE1 MET A 2 -12.309 -5.534 7.777 1.00 0.00 H new ATOM 0 HE2 MET A 2 -10.818 -4.936 7.013 1.00 0.00 H new ATOM 0 HE3 MET A 2 -12.014 -3.784 7.652 1.00 0.00 H new ATOM 34 N THR A 3 -11.361 -0.833 1.781 1.00 0.00 N ATOM 35 CA THR A 3 -10.282 -0.703 0.761 1.00 0.00 C ATOM 36 C THR A 3 -9.909 0.773 0.605 1.00 0.00 C ATOM 37 O THR A 3 -10.526 1.643 1.188 1.00 0.00 O ATOM 38 CB THR A 3 -10.781 -1.247 -0.579 1.00 0.00 C ATOM 39 OG1 THR A 3 -12.197 -1.146 -0.628 1.00 0.00 O ATOM 40 CG2 THR A 3 -10.365 -2.710 -0.726 1.00 0.00 C ATOM 0 H THR A 3 -12.309 -0.885 1.407 1.00 0.00 H new ATOM 0 HA THR A 3 -9.407 -1.269 1.080 1.00 0.00 H new ATOM 0 HB THR A 3 -10.346 -0.667 -1.393 1.00 0.00 H new ATOM 0 HG1 THR A 3 -12.520 -1.492 -1.486 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.722 -3.095 -1.681 1.00 0.00 H new ATOM 0 HG22 THR A 3 -9.278 -2.785 -0.687 1.00 0.00 H new ATOM 0 HG23 THR A 3 -10.798 -3.295 0.086 1.00 0.00 H new ATOM 48 N LEU A 4 -8.906 1.065 -0.179 1.00 0.00 N ATOM 49 CA LEU A 4 -8.500 2.486 -0.369 1.00 0.00 C ATOM 50 C LEU A 4 -8.243 2.750 -1.855 1.00 0.00 C ATOM 51 O LEU A 4 -8.234 1.843 -2.664 1.00 0.00 O ATOM 52 CB LEU A 4 -7.226 2.768 0.432 1.00 0.00 C ATOM 53 CG LEU A 4 -6.920 1.581 1.352 1.00 0.00 C ATOM 54 CD1 LEU A 4 -6.298 0.441 0.542 1.00 0.00 C ATOM 55 CD2 LEU A 4 -5.941 2.024 2.441 1.00 0.00 C ATOM 0 H LEU A 4 -8.352 0.382 -0.695 1.00 0.00 H new ATOM 0 HA LEU A 4 -9.298 3.141 -0.018 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.390 2.940 -0.246 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.350 3.676 1.023 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.846 1.232 1.809 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.083 -0.399 1.202 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.995 0.124 -0.234 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.373 0.785 0.080 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.721 1.182 3.097 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -5.018 2.375 1.980 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.385 2.831 3.023 1.00 0.00 H new ATOM 67 N PRO A 5 -8.044 3.991 -2.208 1.00 0.00 N ATOM 68 CA PRO A 5 -7.791 4.400 -3.617 1.00 0.00 C ATOM 69 C PRO A 5 -6.338 4.165 -4.043 1.00 0.00 C ATOM 70 O PRO A 5 -5.456 4.006 -3.224 1.00 0.00 O ATOM 71 CB PRO A 5 -8.112 5.894 -3.621 1.00 0.00 C ATOM 72 CG PRO A 5 -7.908 6.363 -2.215 1.00 0.00 C ATOM 73 CD PRO A 5 -8.040 5.143 -1.295 1.00 0.00 C ATOM 0 HA PRO A 5 -8.390 3.820 -4.319 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.460 6.431 -4.310 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.137 6.072 -3.947 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.926 6.822 -2.103 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.646 7.121 -1.953 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.211 5.087 -0.589 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -8.957 5.187 -0.707 1.00 0.00 H new ATOM 81 N GLU A 6 -6.086 4.136 -5.324 1.00 0.00 N ATOM 82 CA GLU A 6 -4.704 3.909 -5.812 1.00 0.00 C ATOM 83 C GLU A 6 -3.891 5.200 -5.685 1.00 0.00 C ATOM 84 O GLU A 6 -3.277 5.653 -6.631 1.00 0.00 O ATOM 85 CB GLU A 6 -4.747 3.473 -7.278 1.00 0.00 C ATOM 86 CG GLU A 6 -5.675 4.403 -8.063 1.00 0.00 C ATOM 87 CD GLU A 6 -7.106 3.866 -8.001 1.00 0.00 C ATOM 88 OE1 GLU A 6 -7.696 3.928 -6.936 1.00 0.00 O ATOM 89 OE2 GLU A 6 -7.586 3.400 -9.022 1.00 0.00 O ATOM 0 H GLU A 6 -6.786 4.261 -6.055 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.234 3.129 -5.213 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.744 3.498 -7.705 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.099 2.444 -7.352 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.635 5.410 -7.648 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.346 4.472 -9.100 1.00 0.00 H new ATOM 96 N ASN A 7 -3.877 5.794 -4.522 1.00 0.00 N ATOM 97 CA ASN A 7 -3.104 7.047 -4.332 1.00 0.00 C ATOM 98 C ASN A 7 -2.862 7.273 -2.840 1.00 0.00 C ATOM 99 O ASN A 7 -3.018 8.364 -2.331 1.00 0.00 O ATOM 100 CB ASN A 7 -3.884 8.228 -4.913 1.00 0.00 C ATOM 101 CG ASN A 7 -3.103 9.516 -4.708 1.00 0.00 C ATOM 102 OD1 ASN A 7 -1.961 9.500 -4.294 1.00 0.00 O ATOM 103 ND2 ASN A 7 -3.688 10.640 -4.984 1.00 0.00 N ATOM 0 H ASN A 7 -4.371 5.461 -3.694 1.00 0.00 H new ATOM 0 HA ASN A 7 -2.147 6.964 -4.846 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.065 8.068 -5.976 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.859 8.303 -4.431 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.189 11.520 -4.854 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.647 10.644 -5.331 1.00 0.00 H new ATOM 110 N TYR A 8 -2.483 6.245 -2.140 1.00 0.00 N ATOM 111 CA TYR A 8 -2.230 6.385 -0.679 1.00 0.00 C ATOM 112 C TYR A 8 -1.351 5.223 -0.215 1.00 0.00 C ATOM 113 O TYR A 8 -0.165 5.376 0.004 1.00 0.00 O ATOM 114 CB TYR A 8 -3.566 6.356 0.068 1.00 0.00 C ATOM 115 CG TYR A 8 -3.325 6.059 1.527 1.00 0.00 C ATOM 116 CD1 TYR A 8 -2.396 6.815 2.251 1.00 0.00 C ATOM 117 CD2 TYR A 8 -4.032 5.027 2.158 1.00 0.00 C ATOM 118 CE1 TYR A 8 -2.172 6.539 3.604 1.00 0.00 C ATOM 119 CE2 TYR A 8 -3.808 4.751 3.511 1.00 0.00 C ATOM 120 CZ TYR A 8 -2.878 5.508 4.235 1.00 0.00 C ATOM 121 OH TYR A 8 -2.655 5.234 5.569 1.00 0.00 O ATOM 0 H TYR A 8 -2.336 5.309 -2.517 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.724 7.329 -0.474 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.075 7.314 -0.039 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.219 5.598 -0.364 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.852 7.611 1.765 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.750 4.445 1.600 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.454 7.122 4.162 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.352 3.955 3.997 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.227 4.490 5.850 1.00 0.00 H new ATOM 131 N PHE A 9 -1.921 4.060 -0.083 1.00 0.00 N ATOM 132 CA PHE A 9 -1.121 2.880 0.343 1.00 0.00 C ATOM 133 C PHE A 9 -0.455 2.271 -0.880 1.00 0.00 C ATOM 134 O PHE A 9 -0.245 2.926 -1.881 1.00 0.00 O ATOM 135 CB PHE A 9 -2.040 1.841 0.991 1.00 0.00 C ATOM 136 CG PHE A 9 -2.689 0.994 -0.082 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.156 1.589 -1.263 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.827 -0.387 0.105 1.00 0.00 C ATOM 139 CE1 PHE A 9 -3.757 0.803 -2.254 1.00 0.00 C ATOM 140 CE2 PHE A 9 -3.428 -1.172 -0.887 1.00 0.00 C ATOM 141 CZ PHE A 9 -3.893 -0.578 -2.066 1.00 0.00 C ATOM 0 H PHE A 9 -2.910 3.875 -0.252 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.365 3.189 1.065 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.468 1.209 1.670 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.805 2.339 1.587 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.052 2.654 -1.408 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.470 -0.847 1.015 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.116 1.262 -3.163 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.533 -2.237 -0.742 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.356 -1.184 -2.830 1.00 0.00 H new ATOM 151 N SER A 10 -0.132 1.018 -0.813 1.00 0.00 N ATOM 152 CA SER A 10 0.514 0.359 -1.978 1.00 0.00 C ATOM 153 C SER A 10 -0.561 0.055 -3.022 1.00 0.00 C ATOM 154 O SER A 10 -1.377 -0.829 -2.853 1.00 0.00 O ATOM 155 CB SER A 10 1.179 -0.942 -1.534 1.00 0.00 C ATOM 156 OG SER A 10 0.678 -1.314 -0.256 1.00 0.00 O ATOM 0 H SER A 10 -0.286 0.418 -0.003 1.00 0.00 H new ATOM 0 HA SER A 10 1.274 1.016 -2.402 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.980 -1.731 -2.259 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.261 -0.814 -1.490 1.00 0.00 H new ATOM 0 HG SER A 10 1.102 -2.150 0.031 1.00 0.00 H new ATOM 162 N GLU A 11 -0.576 0.803 -4.090 1.00 0.00 N ATOM 163 CA GLU A 11 -1.596 0.588 -5.141 1.00 0.00 C ATOM 164 C GLU A 11 -1.200 -0.605 -6.011 1.00 0.00 C ATOM 165 O GLU A 11 -1.128 -0.513 -7.221 1.00 0.00 O ATOM 166 CB GLU A 11 -1.699 1.846 -6.003 1.00 0.00 C ATOM 167 CG GLU A 11 -0.330 2.156 -6.613 1.00 0.00 C ATOM 168 CD GLU A 11 0.482 3.001 -5.632 1.00 0.00 C ATOM 169 OE1 GLU A 11 0.086 4.129 -5.383 1.00 0.00 O ATOM 170 OE2 GLU A 11 1.484 2.507 -5.142 1.00 0.00 O ATOM 0 H GLU A 11 0.083 1.559 -4.277 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.561 0.382 -4.678 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.437 1.700 -6.792 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.040 2.687 -5.399 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.199 1.230 -6.837 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.452 2.689 -7.556 1.00 0.00 H new ATOM 177 N ARG A 12 -0.954 -1.729 -5.399 1.00 0.00 N ATOM 178 CA ARG A 12 -0.576 -2.937 -6.165 1.00 0.00 C ATOM 179 C ARG A 12 -1.300 -4.143 -5.562 1.00 0.00 C ATOM 180 O ARG A 12 -1.852 -4.069 -4.482 1.00 0.00 O ATOM 181 CB ARG A 12 0.944 -3.175 -6.108 1.00 0.00 C ATOM 182 CG ARG A 12 1.650 -2.068 -5.308 1.00 0.00 C ATOM 183 CD ARG A 12 1.988 -0.883 -6.221 1.00 0.00 C ATOM 184 NE ARG A 12 1.275 -1.019 -7.523 1.00 0.00 N ATOM 185 CZ ARG A 12 1.951 -0.999 -8.642 1.00 0.00 C ATOM 186 NH1 ARG A 12 3.089 -0.364 -8.709 1.00 0.00 N ATOM 187 NH2 ARG A 12 1.488 -1.618 -9.693 1.00 0.00 N ATOM 0 H ARG A 12 -1.001 -1.858 -4.388 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.860 -2.798 -7.208 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.146 -4.143 -5.651 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.348 -3.210 -7.120 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.009 -1.735 -4.491 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.562 -2.461 -4.858 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.703 0.051 -5.737 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.064 -0.839 -6.390 1.00 0.00 H new ATOM 0 HE ARG A 12 0.261 -1.128 -7.541 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.453 0.118 -7.887 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.614 -0.350 -9.583 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.600 -2.117 -9.641 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.014 -1.603 -10.567 1.00 0.00 H new ATOM 201 N PRO A 13 -1.292 -5.245 -6.256 1.00 0.00 N ATOM 202 CA PRO A 13 -1.954 -6.496 -5.787 1.00 0.00 C ATOM 203 C PRO A 13 -1.188 -7.156 -4.635 1.00 0.00 C ATOM 204 O PRO A 13 -0.833 -8.316 -4.696 1.00 0.00 O ATOM 205 CB PRO A 13 -1.948 -7.394 -7.023 1.00 0.00 C ATOM 206 CG PRO A 13 -0.811 -6.909 -7.863 1.00 0.00 C ATOM 207 CD PRO A 13 -0.651 -5.417 -7.567 1.00 0.00 C ATOM 0 HA PRO A 13 -2.953 -6.307 -5.395 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.814 -8.440 -6.747 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -2.892 -7.325 -7.563 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.104 -7.451 -7.625 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -1.014 -7.074 -8.921 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.399 -5.126 -7.539 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.132 -4.805 -8.330 1.00 0.00 H new ATOM 215 N TYR A 14 -0.935 -6.422 -3.587 1.00 0.00 N ATOM 216 CA TYR A 14 -0.193 -6.998 -2.430 1.00 0.00 C ATOM 217 C TYR A 14 -0.979 -6.742 -1.140 1.00 0.00 C ATOM 218 O TYR A 14 -1.487 -5.662 -0.918 1.00 0.00 O ATOM 219 CB TYR A 14 1.184 -6.335 -2.334 1.00 0.00 C ATOM 220 CG TYR A 14 1.932 -6.885 -1.144 1.00 0.00 C ATOM 221 CD1 TYR A 14 2.693 -8.053 -1.273 1.00 0.00 C ATOM 222 CD2 TYR A 14 1.865 -6.224 0.087 1.00 0.00 C ATOM 223 CE1 TYR A 14 3.389 -8.560 -0.169 1.00 0.00 C ATOM 224 CE2 TYR A 14 2.560 -6.732 1.191 1.00 0.00 C ATOM 225 CZ TYR A 14 3.321 -7.899 1.064 1.00 0.00 C ATOM 226 OH TYR A 14 4.006 -8.398 2.153 1.00 0.00 O ATOM 0 H TYR A 14 -1.211 -5.446 -3.482 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.071 -8.072 -2.570 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.750 -6.517 -3.247 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.072 -5.255 -2.238 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.743 -8.563 -2.224 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.278 -5.323 0.186 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.978 -9.460 -0.268 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.509 -6.222 2.142 1.00 0.00 H new ATOM 0 HH TYR A 14 3.853 -7.819 2.929 1.00 0.00 H new ATOM 236 N HIS A 15 -1.083 -7.729 -0.290 1.00 0.00 N ATOM 237 CA HIS A 15 -1.837 -7.544 0.985 1.00 0.00 C ATOM 238 C HIS A 15 -1.026 -8.124 2.147 1.00 0.00 C ATOM 239 O HIS A 15 -1.627 -8.450 3.158 1.00 0.00 O ATOM 240 CB HIS A 15 -3.182 -8.269 0.895 1.00 0.00 C ATOM 241 CG HIS A 15 -4.290 -7.263 0.734 1.00 0.00 C ATOM 242 ND1 HIS A 15 -5.431 -7.290 1.518 1.00 0.00 N ATOM 243 CD2 HIS A 15 -4.444 -6.195 -0.115 1.00 0.00 C ATOM 244 CE1 HIS A 15 -6.216 -6.267 1.129 1.00 0.00 C ATOM 245 NE2 HIS A 15 -5.660 -5.568 0.135 1.00 0.00 N ATOM 246 OXT HIS A 15 0.180 -8.236 2.005 1.00 0.00 O ATOM 0 H HIS A 15 -0.678 -8.656 -0.423 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.007 -6.480 1.153 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.179 -8.959 0.051 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.346 -8.865 1.793 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.729 -5.888 -0.864 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.177 -6.040 1.567 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.045 -4.751 -0.338 1.00 0.00 H new TER 254 HIS A 15