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= -2.08 K(o=-2.1,f=-5.5!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.0489 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) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -13.945 -5.056 4.393 1.00 0.00 N ATOM 2 CA PRO A 1 -12.948 -4.037 4.786 1.00 0.00 C ATOM 3 C PRO A 1 -12.900 -2.926 3.735 1.00 0.00 C ATOM 4 O PRO A 1 -11.857 -2.371 3.450 1.00 0.00 O ATOM 5 CB PRO A 1 -11.603 -4.741 4.865 1.00 0.00 C ATOM 6 CG PRO A 1 -11.761 -5.921 3.960 1.00 0.00 C ATOM 7 CD PRO A 1 -13.261 -6.280 3.934 1.00 0.00 C ATOM 0 H2 PRO A 1 -14.541 -4.691 3.650 1.00 0.00 H new ATOM 0 H3 PRO A 1 -14.552 -5.272 5.184 1.00 0.00 H new ATOM 0 HA PRO A 1 -13.205 -3.584 5.743 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -10.792 -4.091 4.536 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -11.372 -5.048 5.885 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -11.404 -5.687 2.957 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -11.170 -6.763 4.320 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -13.584 -6.562 2.932 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -13.478 -7.124 4.588 1.00 0.00 H new ATOM 17 N MET A 2 -14.021 -2.596 3.154 1.00 0.00 N ATOM 18 CA MET A 2 -14.038 -1.523 2.122 1.00 0.00 C ATOM 19 C MET A 2 -12.847 -1.702 1.179 1.00 0.00 C ATOM 20 O MET A 2 -12.391 -2.802 0.941 1.00 0.00 O ATOM 21 CB MET A 2 -13.948 -0.156 2.804 1.00 0.00 C ATOM 22 CG MET A 2 -14.575 0.906 1.900 1.00 0.00 C ATOM 23 SD MET A 2 -16.181 1.399 2.572 1.00 0.00 S ATOM 24 CE MET A 2 -16.724 2.385 1.154 1.00 0.00 C ATOM 0 H MET A 2 -14.926 -3.024 3.350 1.00 0.00 H new ATOM 0 HA MET A 2 -14.965 -1.584 1.552 1.00 0.00 H new ATOM 0 HB2 MET A 2 -14.463 -0.182 3.764 1.00 0.00 H new ATOM 0 HB3 MET A 2 -12.907 0.093 3.008 1.00 0.00 H new ATOM 0 HG2 MET A 2 -13.917 1.772 1.829 1.00 0.00 H new ATOM 0 HG3 MET A 2 -14.696 0.514 0.890 1.00 0.00 H new ATOM 0 HE1 MET A 2 -17.714 2.796 1.354 1.00 0.00 H new ATOM 0 HE2 MET A 2 -16.020 3.200 0.987 1.00 0.00 H new ATOM 0 HE3 MET A 2 -16.766 1.754 0.266 1.00 0.00 H new ATOM 34 N THR A 3 -12.339 -0.628 0.639 1.00 0.00 N ATOM 35 CA THR A 3 -11.179 -0.738 -0.290 1.00 0.00 C ATOM 36 C THR A 3 -10.365 0.556 -0.245 1.00 0.00 C ATOM 37 O THR A 3 -10.871 1.609 0.091 1.00 0.00 O ATOM 38 CB THR A 3 -11.689 -0.972 -1.713 1.00 0.00 C ATOM 39 OG1 THR A 3 -13.099 -0.795 -1.742 1.00 0.00 O ATOM 40 CG2 THR A 3 -11.342 -2.395 -2.154 1.00 0.00 C ATOM 0 H THR A 3 -12.677 0.321 0.801 1.00 0.00 H new ATOM 0 HA THR A 3 -10.548 -1.573 0.012 1.00 0.00 H new ATOM 0 HB THR A 3 -11.218 -0.260 -2.391 1.00 0.00 H new ATOM 0 HG1 THR A 3 -13.429 -0.943 -2.653 1.00 0.00 H new ATOM 0 HG21 THR A 3 -11.706 -2.561 -3.168 1.00 0.00 H new ATOM 0 HG22 THR A 3 -10.261 -2.530 -2.130 1.00 0.00 H new ATOM 0 HG23 THR A 3 -11.812 -3.110 -1.479 1.00 0.00 H new ATOM 48 N LEU A 4 -9.104 0.487 -0.579 1.00 0.00 N ATOM 49 CA LEU A 4 -8.260 1.715 -0.551 1.00 0.00 C ATOM 50 C LEU A 4 -7.983 2.179 -1.984 1.00 0.00 C ATOM 51 O LEU A 4 -7.844 1.377 -2.887 1.00 0.00 O ATOM 52 CB LEU A 4 -6.937 1.405 0.152 1.00 0.00 C ATOM 53 CG LEU A 4 -7.223 0.836 1.542 1.00 0.00 C ATOM 54 CD1 LEU A 4 -5.949 0.208 2.110 1.00 0.00 C ATOM 55 CD2 LEU A 4 -7.691 1.962 2.467 1.00 0.00 C ATOM 0 H LEU A 4 -8.624 -0.365 -0.869 1.00 0.00 H new ATOM 0 HA LEU A 4 -8.783 2.504 -0.011 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.360 0.690 -0.434 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.335 2.310 0.234 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.001 0.076 1.469 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.154 -0.197 3.101 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.614 -0.594 1.452 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.170 0.967 2.182 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.895 1.557 3.458 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.912 2.722 2.538 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.599 2.410 2.064 1.00 0.00 H new ATOM 67 N PRO A 5 -7.906 3.469 -2.192 1.00 0.00 N ATOM 68 CA PRO A 5 -7.644 4.057 -3.539 1.00 0.00 C ATOM 69 C PRO A 5 -6.190 3.880 -3.990 1.00 0.00 C ATOM 70 O PRO A 5 -5.266 4.017 -3.214 1.00 0.00 O ATOM 71 CB PRO A 5 -7.963 5.541 -3.356 1.00 0.00 C ATOM 72 CG PRO A 5 -7.768 5.814 -1.900 1.00 0.00 C ATOM 73 CD PRO A 5 -8.062 4.509 -1.162 1.00 0.00 C ATOM 0 HA PRO A 5 -8.241 3.569 -4.309 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.304 6.162 -3.963 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.985 5.764 -3.664 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.750 6.149 -1.703 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.435 6.607 -1.563 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.371 4.356 -0.333 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.068 4.507 -0.743 1.00 0.00 H new ATOM 81 N GLU A 6 -5.984 3.575 -5.244 1.00 0.00 N ATOM 82 CA GLU A 6 -4.602 3.387 -5.755 1.00 0.00 C ATOM 83 C GLU A 6 -3.843 4.717 -5.699 1.00 0.00 C ATOM 84 O GLU A 6 -3.228 5.133 -6.661 1.00 0.00 O ATOM 85 CB GLU A 6 -4.657 2.892 -7.203 1.00 0.00 C ATOM 86 CG GLU A 6 -6.017 2.245 -7.474 1.00 0.00 C ATOM 87 CD GLU A 6 -6.307 1.196 -6.398 1.00 0.00 C ATOM 88 OE1 GLU A 6 -5.424 0.403 -6.118 1.00 0.00 O ATOM 89 OE2 GLU A 6 -7.409 1.203 -5.875 1.00 0.00 O ATOM 0 H GLU A 6 -6.721 3.448 -5.938 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.086 2.652 -5.137 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.496 3.724 -7.889 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.858 2.172 -7.382 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.799 3.004 -7.477 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.021 1.781 -8.460 1.00 0.00 H new ATOM 96 N ASN A 7 -3.877 5.381 -4.578 1.00 0.00 N ATOM 97 CA ASN A 7 -3.155 6.673 -4.452 1.00 0.00 C ATOM 98 C ASN A 7 -2.953 7.008 -2.974 1.00 0.00 C ATOM 99 O ASN A 7 -3.166 8.123 -2.540 1.00 0.00 O ATOM 100 CB ASN A 7 -3.952 7.788 -5.134 1.00 0.00 C ATOM 101 CG ASN A 7 -3.407 8.025 -6.534 1.00 0.00 C ATOM 102 OD1 ASN A 7 -2.462 7.389 -6.956 1.00 0.00 O ATOM 103 ND2 ASN A 7 -3.974 8.926 -7.276 1.00 0.00 N ATOM 0 H ASN A 7 -4.377 5.081 -3.741 1.00 0.00 H new ATOM 0 HA ASN A 7 -2.183 6.587 -4.937 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -5.006 7.516 -5.185 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.888 8.705 -4.548 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.626 9.103 -8.219 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.767 9.457 -6.917 1.00 0.00 H new ATOM 110 N TYR A 8 -2.538 6.046 -2.203 1.00 0.00 N ATOM 111 CA TYR A 8 -2.307 6.280 -0.748 1.00 0.00 C ATOM 112 C TYR A 8 -1.391 5.173 -0.228 1.00 0.00 C ATOM 113 O TYR A 8 -0.206 5.364 -0.040 1.00 0.00 O ATOM 114 CB TYR A 8 -3.653 6.251 -0.011 1.00 0.00 C ATOM 115 CG TYR A 8 -3.510 5.537 1.315 1.00 0.00 C ATOM 116 CD1 TYR A 8 -2.464 5.871 2.184 1.00 0.00 C ATOM 117 CD2 TYR A 8 -4.426 4.540 1.674 1.00 0.00 C ATOM 118 CE1 TYR A 8 -2.334 5.209 3.412 1.00 0.00 C ATOM 119 CE2 TYR A 8 -4.297 3.878 2.900 1.00 0.00 C ATOM 120 CZ TYR A 8 -3.251 4.213 3.770 1.00 0.00 C ATOM 121 OH TYR A 8 -3.126 3.560 4.980 1.00 0.00 O ATOM 0 H TYR A 8 -2.346 5.096 -2.520 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.841 7.251 -0.581 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.008 7.269 0.153 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.400 5.747 -0.624 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.757 6.639 1.908 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.233 4.282 1.004 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.527 5.467 4.082 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.003 3.109 3.176 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.845 2.900 5.071 1.00 0.00 H new ATOM 131 N PHE A 9 -1.933 4.007 -0.026 1.00 0.00 N ATOM 132 CA PHE A 9 -1.106 2.865 0.447 1.00 0.00 C ATOM 133 C PHE A 9 -0.359 2.296 -0.747 1.00 0.00 C ATOM 134 O PHE A 9 -0.032 2.998 -1.683 1.00 0.00 O ATOM 135 CB PHE A 9 -2.017 1.789 1.050 1.00 0.00 C ATOM 136 CG PHE A 9 -2.686 0.998 -0.053 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.615 1.616 -0.901 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.381 -0.359 -0.223 1.00 0.00 C ATOM 139 CE1 PHE A 9 -4.235 0.879 -1.917 1.00 0.00 C ATOM 140 CE2 PHE A 9 -3.002 -1.095 -1.239 1.00 0.00 C ATOM 141 CZ PHE A 9 -3.929 -0.476 -2.087 1.00 0.00 C ATOM 0 H PHE A 9 -2.920 3.794 -0.169 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.400 3.196 1.209 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.434 1.122 1.685 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.772 2.254 1.684 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.853 2.661 -0.771 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.666 -0.837 0.430 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.950 1.357 -2.570 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.766 -2.141 -1.369 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.407 -1.044 -2.871 1.00 0.00 H new ATOM 151 N SER A 10 -0.098 1.033 -0.730 1.00 0.00 N ATOM 152 CA SER A 10 0.618 0.420 -1.879 1.00 0.00 C ATOM 153 C SER A 10 -0.380 0.247 -3.023 1.00 0.00 C ATOM 154 O SER A 10 -1.330 -0.500 -2.922 1.00 0.00 O ATOM 155 CB SER A 10 1.175 -0.944 -1.470 1.00 0.00 C ATOM 156 OG SER A 10 1.355 -0.975 -0.060 1.00 0.00 O ATOM 0 H SER A 10 -0.346 0.393 0.025 1.00 0.00 H new ATOM 0 HA SER A 10 1.445 1.057 -2.192 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.492 -1.736 -1.778 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.124 -1.128 -1.973 1.00 0.00 H new ATOM 0 HG SER A 10 1.710 -1.849 0.205 1.00 0.00 H new ATOM 162 N GLU A 11 -0.187 0.956 -4.099 1.00 0.00 N ATOM 163 CA GLU A 11 -1.140 0.857 -5.228 1.00 0.00 C ATOM 164 C GLU A 11 -0.878 -0.430 -6.008 1.00 0.00 C ATOM 165 O GLU A 11 -0.455 -0.412 -7.147 1.00 0.00 O ATOM 166 CB GLU A 11 -0.972 2.071 -6.144 1.00 0.00 C ATOM 167 CG GLU A 11 0.415 2.038 -6.792 1.00 0.00 C ATOM 168 CD GLU A 11 0.922 3.469 -6.985 1.00 0.00 C ATOM 169 OE1 GLU A 11 0.568 4.316 -6.182 1.00 0.00 O ATOM 170 OE2 GLU A 11 1.657 3.692 -7.934 1.00 0.00 O ATOM 0 H GLU A 11 0.592 1.599 -4.242 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.160 0.837 -4.845 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.744 2.068 -6.913 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.095 2.991 -5.572 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.108 1.477 -6.165 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.367 1.525 -7.753 1.00 0.00 H new ATOM 177 N ARG A 12 -1.143 -1.550 -5.392 1.00 0.00 N ATOM 178 CA ARG A 12 -0.936 -2.851 -6.064 1.00 0.00 C ATOM 179 C ARG A 12 -2.021 -3.825 -5.597 1.00 0.00 C ATOM 180 O ARG A 12 -2.419 -3.812 -4.448 1.00 0.00 O ATOM 181 CB ARG A 12 0.445 -3.405 -5.700 1.00 0.00 C ATOM 182 CG ARG A 12 1.517 -2.696 -6.526 1.00 0.00 C ATOM 183 CD ARG A 12 2.877 -2.860 -5.844 1.00 0.00 C ATOM 184 NE ARG A 12 3.164 -1.658 -5.011 1.00 0.00 N ATOM 185 CZ ARG A 12 3.858 -0.670 -5.507 1.00 0.00 C ATOM 186 NH1 ARG A 12 5.053 -0.887 -5.984 1.00 0.00 N ATOM 187 NH2 ARG A 12 3.357 0.535 -5.524 1.00 0.00 N ATOM 0 H ARG A 12 -1.499 -1.613 -4.438 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.993 -2.723 -7.145 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.637 -3.261 -4.637 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.478 -4.478 -5.887 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.550 -3.112 -7.533 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.274 -1.638 -6.627 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.878 -3.755 -5.222 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.658 -2.991 -6.593 1.00 0.00 H new ATOM 0 HE ARG A 12 2.818 -1.607 -4.053 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.445 -1.829 -5.969 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.595 -0.115 -6.372 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.423 0.704 -5.150 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.899 1.307 -5.912 1.00 0.00 H new ATOM 201 N PRO A 13 -2.501 -4.657 -6.479 1.00 0.00 N ATOM 202 CA PRO A 13 -3.565 -5.650 -6.151 1.00 0.00 C ATOM 203 C PRO A 13 -3.051 -6.778 -5.251 1.00 0.00 C ATOM 204 O PRO A 13 -2.745 -7.861 -5.712 1.00 0.00 O ATOM 205 CB PRO A 13 -3.983 -6.200 -7.516 1.00 0.00 C ATOM 206 CG PRO A 13 -2.799 -5.995 -8.402 1.00 0.00 C ATOM 207 CD PRO A 13 -2.082 -4.748 -7.886 1.00 0.00 C ATOM 0 HA PRO A 13 -4.385 -5.195 -5.596 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -4.247 -7.255 -7.451 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.858 -5.675 -7.900 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -2.139 -6.862 -8.374 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -3.108 -5.864 -9.439 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -1.000 -4.843 -7.975 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.371 -3.860 -8.447 1.00 0.00 H new ATOM 215 N TYR A 14 -2.954 -6.536 -3.971 1.00 0.00 N ATOM 216 CA TYR A 14 -2.461 -7.598 -3.049 1.00 0.00 C ATOM 217 C TYR A 14 -3.653 -8.287 -2.380 1.00 0.00 C ATOM 218 O TYR A 14 -4.493 -7.649 -1.778 1.00 0.00 O ATOM 219 CB TYR A 14 -1.567 -6.971 -1.977 1.00 0.00 C ATOM 220 CG TYR A 14 -0.406 -7.892 -1.687 1.00 0.00 C ATOM 221 CD1 TYR A 14 -0.617 -9.273 -1.576 1.00 0.00 C ATOM 222 CD2 TYR A 14 0.883 -7.368 -1.534 1.00 0.00 C ATOM 223 CE1 TYR A 14 0.460 -10.127 -1.309 1.00 0.00 C ATOM 224 CE2 TYR A 14 1.960 -8.222 -1.267 1.00 0.00 C ATOM 225 CZ TYR A 14 1.749 -9.601 -1.155 1.00 0.00 C ATOM 226 OH TYR A 14 2.810 -10.444 -0.893 1.00 0.00 O ATOM 0 H TYR A 14 -3.194 -5.651 -3.525 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.888 -8.332 -3.615 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.200 -6.002 -2.315 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.141 -6.795 -1.067 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.611 -9.679 -1.696 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.047 -6.304 -1.622 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.297 -11.191 -1.222 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.954 -7.816 -1.147 1.00 0.00 H new ATOM 0 HH TYR A 14 3.634 -9.919 -0.816 1.00 0.00 H new ATOM 236 N HIS A 15 -3.732 -9.586 -2.482 1.00 0.00 N ATOM 237 CA HIS A 15 -4.869 -10.313 -1.852 1.00 0.00 C ATOM 238 C HIS A 15 -4.589 -10.506 -0.360 1.00 0.00 C ATOM 239 O HIS A 15 -3.455 -10.301 0.041 1.00 0.00 O ATOM 240 CB HIS A 15 -5.034 -11.681 -2.519 1.00 0.00 C ATOM 241 CG HIS A 15 -6.175 -11.627 -3.495 1.00 0.00 C ATOM 242 ND1 HIS A 15 -7.369 -12.297 -3.274 1.00 0.00 N ATOM 243 CD2 HIS A 15 -6.322 -10.988 -4.701 1.00 0.00 C ATOM 244 CE1 HIS A 15 -8.174 -12.047 -4.323 1.00 0.00 C ATOM 245 NE2 HIS A 15 -7.585 -11.254 -5.223 1.00 0.00 N ATOM 246 OXT HIS A 15 -5.515 -10.853 0.356 1.00 0.00 O ATOM 0 H HIS A 15 -3.059 -10.174 -2.974 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.783 -9.733 -1.979 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.114 -11.960 -3.033 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.222 -12.445 -1.765 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -5.571 -10.372 -5.174 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -9.175 -12.440 -4.425 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.976 -10.916 -6.102 1.00 0.00 H new TER 254 HIS A 15