USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=5 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 -162:sc= 0 (180deg=-0.191) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -1.05 K(o=-1,f=-4.2!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.113 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 -14.695 3.195 2.533 1.00 0.00 N ATOM 2 CA PRO A 1 -15.649 2.216 3.100 1.00 0.00 C ATOM 3 C PRO A 1 -14.885 1.079 3.784 1.00 0.00 C ATOM 4 O PRO A 1 -15.348 0.500 4.747 1.00 0.00 O ATOM 5 CB PRO A 1 -16.470 1.675 1.941 1.00 0.00 C ATOM 6 CG PRO A 1 -15.591 1.882 0.747 1.00 0.00 C ATOM 7 CD PRO A 1 -14.665 3.077 1.062 1.00 0.00 C ATOM 0 H2 PRO A 1 -13.763 3.033 2.914 1.00 0.00 H new ATOM 0 H3 PRO A 1 -14.967 4.141 2.801 1.00 0.00 H new ATOM 0 HA PRO A 1 -16.293 2.682 3.846 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -16.712 0.621 2.081 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -17.415 2.208 1.838 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -15.006 0.986 0.540 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -16.190 2.083 -0.141 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -13.652 2.900 0.699 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -15.020 3.990 0.584 1.00 0.00 H new ATOM 17 N MET A 2 -13.720 0.757 3.295 1.00 0.00 N ATOM 18 CA MET A 2 -12.929 -0.340 3.919 1.00 0.00 C ATOM 19 C MET A 2 -11.542 -0.392 3.277 1.00 0.00 C ATOM 20 O MET A 2 -10.643 -1.045 3.769 1.00 0.00 O ATOM 21 CB MET A 2 -13.643 -1.676 3.699 1.00 0.00 C ATOM 22 CG MET A 2 -13.982 -1.841 2.215 1.00 0.00 C ATOM 23 SD MET A 2 -15.776 -1.968 2.016 1.00 0.00 S ATOM 24 CE MET A 2 -15.805 -1.978 0.207 1.00 0.00 C ATOM 0 H MET A 2 -13.282 1.206 2.491 1.00 0.00 H new ATOM 0 HA MET A 2 -12.830 -0.155 4.989 1.00 0.00 H new ATOM 0 HB2 MET A 2 -13.008 -2.498 4.031 1.00 0.00 H new ATOM 0 HB3 MET A 2 -14.554 -1.716 4.297 1.00 0.00 H new ATOM 0 HG2 MET A 2 -13.602 -0.992 1.648 1.00 0.00 H new ATOM 0 HG3 MET A 2 -13.497 -2.733 1.817 1.00 0.00 H new ATOM 0 HE1 MET A 2 -16.808 -1.732 -0.142 1.00 0.00 H new ATOM 0 HE2 MET A 2 -15.097 -1.241 -0.172 1.00 0.00 H new ATOM 0 HE3 MET A 2 -15.527 -2.968 -0.156 1.00 0.00 H new ATOM 34 N THR A 3 -11.360 0.290 2.180 1.00 0.00 N ATOM 35 CA THR A 3 -10.032 0.278 1.508 1.00 0.00 C ATOM 36 C THR A 3 -9.768 1.646 0.877 1.00 0.00 C ATOM 37 O THR A 3 -10.674 2.426 0.661 1.00 0.00 O ATOM 38 CB THR A 3 -10.020 -0.800 0.422 1.00 0.00 C ATOM 39 OG1 THR A 3 -11.356 -1.142 0.081 1.00 0.00 O ATOM 40 CG2 THR A 3 -9.292 -2.041 0.942 1.00 0.00 C ATOM 0 H THR A 3 -12.074 0.855 1.720 1.00 0.00 H new ATOM 0 HA THR A 3 -9.255 0.062 2.241 1.00 0.00 H new ATOM 0 HB THR A 3 -9.505 -0.421 -0.461 1.00 0.00 H new ATOM 0 HG1 THR A 3 -11.350 -1.831 -0.616 1.00 0.00 H new ATOM 0 HG21 THR A 3 -9.284 -2.809 0.168 1.00 0.00 H new ATOM 0 HG22 THR A 3 -8.267 -1.779 1.204 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.806 -2.421 1.825 1.00 0.00 H new ATOM 48 N LEU A 4 -8.533 1.945 0.580 1.00 0.00 N ATOM 49 CA LEU A 4 -8.211 3.264 -0.035 1.00 0.00 C ATOM 50 C LEU A 4 -7.924 3.077 -1.527 1.00 0.00 C ATOM 51 O LEU A 4 -7.575 2.001 -1.969 1.00 0.00 O ATOM 52 CB LEU A 4 -6.982 3.861 0.652 1.00 0.00 C ATOM 53 CG LEU A 4 -6.732 3.136 1.976 1.00 0.00 C ATOM 54 CD1 LEU A 4 -5.961 1.842 1.712 1.00 0.00 C ATOM 55 CD2 LEU A 4 -5.912 4.036 2.902 1.00 0.00 C ATOM 0 H LEU A 4 -7.733 1.333 0.737 1.00 0.00 H new ATOM 0 HA LEU A 4 -9.058 3.938 0.088 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.110 3.768 0.005 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.134 4.925 0.831 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.686 2.901 2.447 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.783 1.326 2.655 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.543 1.200 1.051 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.006 2.077 1.241 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.733 3.521 3.846 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.958 4.270 2.430 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.460 4.959 3.091 1.00 0.00 H new ATOM 67 N PRO A 5 -8.075 4.125 -2.292 1.00 0.00 N ATOM 68 CA PRO A 5 -7.836 4.093 -3.765 1.00 0.00 C ATOM 69 C PRO A 5 -6.346 4.028 -4.118 1.00 0.00 C ATOM 70 O PRO A 5 -5.492 4.368 -3.323 1.00 0.00 O ATOM 71 CB PRO A 5 -8.444 5.404 -4.261 1.00 0.00 C ATOM 72 CG PRO A 5 -8.412 6.329 -3.088 1.00 0.00 C ATOM 73 CD PRO A 5 -8.493 5.457 -1.833 1.00 0.00 C ATOM 0 HA PRO A 5 -8.275 3.206 -4.223 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.873 5.810 -5.096 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.464 5.254 -4.615 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.497 6.922 -3.088 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -9.246 7.030 -3.126 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.838 5.830 -1.046 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.504 5.439 -1.425 1.00 0.00 H new ATOM 81 N GLU A 6 -6.032 3.589 -5.306 1.00 0.00 N ATOM 82 CA GLU A 6 -4.609 3.490 -5.720 1.00 0.00 C ATOM 83 C GLU A 6 -3.949 4.871 -5.670 1.00 0.00 C ATOM 84 O GLU A 6 -3.458 5.370 -6.663 1.00 0.00 O ATOM 85 CB GLU A 6 -4.533 2.942 -7.146 1.00 0.00 C ATOM 86 CG GLU A 6 -4.982 1.480 -7.156 1.00 0.00 C ATOM 87 CD GLU A 6 -6.478 1.404 -7.468 1.00 0.00 C ATOM 88 OE1 GLU A 6 -7.099 2.452 -7.553 1.00 0.00 O ATOM 89 OE2 GLU A 6 -6.978 0.301 -7.615 1.00 0.00 O ATOM 0 H GLU A 6 -6.707 3.293 -6.011 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.085 2.820 -5.038 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.166 3.532 -7.808 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.514 3.023 -7.524 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.416 0.920 -7.901 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.778 1.020 -6.189 1.00 0.00 H new ATOM 96 N ASN A 7 -3.922 5.491 -4.521 1.00 0.00 N ATOM 97 CA ASN A 7 -3.284 6.825 -4.414 1.00 0.00 C ATOM 98 C ASN A 7 -2.960 7.129 -2.952 1.00 0.00 C ATOM 99 O ASN A 7 -3.092 8.247 -2.492 1.00 0.00 O ATOM 100 CB ASN A 7 -4.224 7.897 -4.974 1.00 0.00 C ATOM 101 CG ASN A 7 -3.723 8.370 -6.329 1.00 0.00 C ATOM 102 OD1 ASN A 7 -2.791 7.822 -6.883 1.00 0.00 O ATOM 103 ND2 ASN A 7 -4.319 9.378 -6.888 1.00 0.00 N ATOM 0 H ASN A 7 -4.316 5.127 -3.653 1.00 0.00 H new ATOM 0 HA ASN A 7 -2.359 6.826 -4.991 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -5.232 7.494 -5.070 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.281 8.739 -4.284 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -4.006 9.715 -7.798 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.101 9.833 -6.417 1.00 0.00 H new ATOM 110 N TYR A 8 -2.533 6.141 -2.221 1.00 0.00 N ATOM 111 CA TYR A 8 -2.193 6.364 -0.785 1.00 0.00 C ATOM 112 C TYR A 8 -1.305 5.222 -0.288 1.00 0.00 C ATOM 113 O TYR A 8 -0.111 5.372 -0.124 1.00 0.00 O ATOM 114 CB TYR A 8 -3.478 6.409 0.041 1.00 0.00 C ATOM 115 CG TYR A 8 -3.153 6.843 1.451 1.00 0.00 C ATOM 116 CD1 TYR A 8 -2.513 5.956 2.326 1.00 0.00 C ATOM 117 CD2 TYR A 8 -3.493 8.130 1.883 1.00 0.00 C ATOM 118 CE1 TYR A 8 -2.214 6.358 3.632 1.00 0.00 C ATOM 119 CE2 TYR A 8 -3.194 8.532 3.190 1.00 0.00 C ATOM 120 CZ TYR A 8 -2.554 7.645 4.065 1.00 0.00 C ATOM 121 OH TYR A 8 -2.259 8.040 5.354 1.00 0.00 O ATOM 0 H TYR A 8 -2.403 5.186 -2.554 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.661 7.309 -0.679 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.189 7.101 -0.410 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.952 5.427 0.051 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.251 4.963 1.993 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.986 8.813 1.208 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.720 5.675 4.307 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.457 9.525 3.523 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.561 8.962 5.491 1.00 0.00 H new ATOM 131 N PHE A 9 -1.886 4.077 -0.052 1.00 0.00 N ATOM 132 CA PHE A 9 -1.089 2.914 0.429 1.00 0.00 C ATOM 133 C PHE A 9 -0.372 2.280 -0.751 1.00 0.00 C ATOM 134 O PHE A 9 -0.016 2.937 -1.708 1.00 0.00 O ATOM 135 CB PHE A 9 -2.022 1.883 1.072 1.00 0.00 C ATOM 136 CG PHE A 9 -2.629 1.000 0.006 1.00 0.00 C ATOM 137 CD1 PHE A 9 -2.925 1.525 -1.259 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.902 -0.346 0.284 1.00 0.00 C ATOM 139 CE1 PHE A 9 -3.492 0.705 -2.242 1.00 0.00 C ATOM 140 CE2 PHE A 9 -3.470 -1.164 -0.699 1.00 0.00 C ATOM 141 CZ PHE A 9 -3.765 -0.639 -1.962 1.00 0.00 C ATOM 0 H PHE A 9 -2.883 3.897 -0.172 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.360 3.250 1.166 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.468 1.275 1.787 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.810 2.390 1.628 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.716 2.562 -1.476 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.674 -0.753 1.258 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.719 1.110 -3.217 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.681 -2.201 -0.483 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.203 -1.271 -2.721 1.00 0.00 H new ATOM 151 N SER A 10 -0.163 1.007 -0.686 1.00 0.00 N ATOM 152 CA SER A 10 0.531 0.317 -1.803 1.00 0.00 C ATOM 153 C SER A 10 -0.460 0.125 -2.951 1.00 0.00 C ATOM 154 O SER A 10 -1.364 -0.683 -2.878 1.00 0.00 O ATOM 155 CB SER A 10 1.039 -1.046 -1.331 1.00 0.00 C ATOM 156 OG SER A 10 0.523 -1.318 -0.033 1.00 0.00 O ATOM 0 H SER A 10 -0.441 0.408 0.091 1.00 0.00 H new ATOM 0 HA SER A 10 1.379 0.915 -2.138 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.728 -1.824 -2.028 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.129 -1.053 -1.310 1.00 0.00 H new ATOM 0 HG SER A 10 0.846 -2.192 0.271 1.00 0.00 H new ATOM 162 N GLU A 11 -0.305 0.878 -4.005 1.00 0.00 N ATOM 163 CA GLU A 11 -1.239 0.760 -5.147 1.00 0.00 C ATOM 164 C GLU A 11 -0.872 -0.469 -5.978 1.00 0.00 C ATOM 165 O GLU A 11 -0.370 -0.364 -7.080 1.00 0.00 O ATOM 166 CB GLU A 11 -1.147 2.018 -6.013 1.00 0.00 C ATOM 167 CG GLU A 11 0.313 2.276 -6.392 1.00 0.00 C ATOM 168 CD GLU A 11 0.690 3.715 -6.033 1.00 0.00 C ATOM 169 OE1 GLU A 11 0.264 4.612 -6.741 1.00 0.00 O ATOM 170 OE2 GLU A 11 1.399 3.896 -5.056 1.00 0.00 O ATOM 0 H GLU A 11 0.434 1.572 -4.120 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.259 0.653 -4.777 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.751 1.897 -6.913 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.549 2.874 -5.472 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.964 1.577 -5.867 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.458 2.107 -7.459 1.00 0.00 H new ATOM 177 N ARG A 12 -1.126 -1.634 -5.451 1.00 0.00 N ATOM 178 CA ARG A 12 -0.808 -2.877 -6.185 1.00 0.00 C ATOM 179 C ARG A 12 -1.799 -3.964 -5.769 1.00 0.00 C ATOM 180 O ARG A 12 -2.435 -3.872 -4.737 1.00 0.00 O ATOM 181 CB ARG A 12 0.620 -3.320 -5.853 1.00 0.00 C ATOM 182 CG ARG A 12 1.564 -2.884 -6.976 1.00 0.00 C ATOM 183 CD ARG A 12 2.944 -3.503 -6.748 1.00 0.00 C ATOM 184 NE ARG A 12 3.906 -2.956 -7.746 1.00 0.00 N ATOM 185 CZ ARG A 12 4.421 -1.769 -7.574 1.00 0.00 C ATOM 186 NH1 ARG A 12 4.989 -1.463 -6.441 1.00 0.00 N ATOM 187 NH2 ARG A 12 4.366 -0.888 -8.536 1.00 0.00 N ATOM 0 H ARG A 12 -1.545 -1.773 -4.532 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.883 -2.703 -7.258 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.937 -2.882 -4.906 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.657 -4.403 -5.732 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.168 -3.198 -7.942 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.640 -1.797 -7.001 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.289 -3.285 -5.737 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.887 -4.588 -6.839 1.00 0.00 H new ATOM 0 HE ARG A 12 4.162 -3.509 -8.564 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.031 -2.151 -5.689 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.392 -0.535 -6.306 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.921 -1.127 -9.422 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.768 0.040 -8.402 1.00 0.00 H new ATOM 201 N PRO A 13 -1.937 -4.980 -6.570 1.00 0.00 N ATOM 202 CA PRO A 13 -2.876 -6.104 -6.291 1.00 0.00 C ATOM 203 C PRO A 13 -2.407 -6.985 -5.129 1.00 0.00 C ATOM 204 O PRO A 13 -2.037 -8.127 -5.315 1.00 0.00 O ATOM 205 CB PRO A 13 -2.890 -6.898 -7.599 1.00 0.00 C ATOM 206 CG PRO A 13 -1.589 -6.590 -8.262 1.00 0.00 C ATOM 207 CD PRO A 13 -1.209 -5.172 -7.833 1.00 0.00 C ATOM 0 HA PRO A 13 -3.860 -5.743 -5.990 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.991 -7.967 -7.409 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.731 -6.605 -8.228 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.822 -7.305 -7.963 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -1.681 -6.656 -9.346 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.133 -5.071 -7.693 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.504 -4.435 -8.580 1.00 0.00 H new ATOM 215 N TYR A 14 -2.426 -6.468 -3.929 1.00 0.00 N ATOM 216 CA TYR A 14 -1.987 -7.284 -2.763 1.00 0.00 C ATOM 217 C TYR A 14 -3.174 -8.106 -2.247 1.00 0.00 C ATOM 218 O TYR A 14 -4.196 -7.569 -1.869 1.00 0.00 O ATOM 219 CB TYR A 14 -1.453 -6.355 -1.658 1.00 0.00 C ATOM 220 CG TYR A 14 -2.410 -6.311 -0.488 1.00 0.00 C ATOM 221 CD1 TYR A 14 -2.463 -7.382 0.412 1.00 0.00 C ATOM 222 CD2 TYR A 14 -3.243 -5.200 -0.302 1.00 0.00 C ATOM 223 CE1 TYR A 14 -3.347 -7.343 1.497 1.00 0.00 C ATOM 224 CE2 TYR A 14 -4.126 -5.161 0.784 1.00 0.00 C ATOM 225 CZ TYR A 14 -4.179 -6.233 1.683 1.00 0.00 C ATOM 226 OH TYR A 14 -5.049 -6.195 2.753 1.00 0.00 O ATOM 0 H TYR A 14 -2.726 -5.519 -3.708 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.189 -7.964 -3.063 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.477 -6.705 -1.323 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.312 -5.350 -2.057 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.821 -8.239 0.269 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.204 -4.374 -0.996 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.387 -8.170 2.191 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.767 -4.304 0.928 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.552 -5.354 2.736 1.00 0.00 H new ATOM 236 N HIS A 15 -3.045 -9.405 -2.229 1.00 0.00 N ATOM 237 CA HIS A 15 -4.165 -10.257 -1.739 1.00 0.00 C ATOM 238 C HIS A 15 -4.113 -10.338 -0.212 1.00 0.00 C ATOM 239 O HIS A 15 -3.465 -11.240 0.291 1.00 0.00 O ATOM 240 CB HIS A 15 -4.033 -11.662 -2.334 1.00 0.00 C ATOM 241 CG HIS A 15 -5.239 -11.970 -3.180 1.00 0.00 C ATOM 242 ND1 HIS A 15 -6.350 -12.624 -2.673 1.00 0.00 N ATOM 243 CD2 HIS A 15 -5.524 -11.716 -4.499 1.00 0.00 C ATOM 244 CE1 HIS A 15 -7.244 -12.742 -3.672 1.00 0.00 C ATOM 245 NE2 HIS A 15 -6.790 -12.204 -4.807 1.00 0.00 N ATOM 246 OXT HIS A 15 -4.722 -9.497 0.428 1.00 0.00 O ATOM 0 H HIS A 15 -2.214 -9.912 -2.532 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.116 -9.822 -2.045 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.127 -11.728 -2.937 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.939 -12.398 -1.536 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.865 -11.214 -5.192 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -8.210 -13.214 -3.569 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.269 -12.160 -5.707 1.00 0.00 H new TER 254 HIS A 15