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 -143:sc= -0.254 (180deg=-1.34!) USER MOD Single : A 3 THR OG1 : rot -41:sc= -0.133! USER MOD Single : A 7 ASN : amide:sc= -4.04! C(o=-4!,f=-5.1!) 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= -0.383 K(o=-0.38,f=-0.89!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -17.805 5.965 -7.731 1.00 0.00 N ATOM 2 CA PRO A 1 -16.665 6.896 -7.583 1.00 0.00 C ATOM 3 C PRO A 1 -16.053 6.752 -6.187 1.00 0.00 C ATOM 4 O PRO A 1 -15.679 7.723 -5.560 1.00 0.00 O ATOM 5 CB PRO A 1 -17.214 8.300 -7.771 1.00 0.00 C ATOM 6 CG PRO A 1 -18.663 8.173 -7.417 1.00 0.00 C ATOM 7 CD PRO A 1 -19.075 6.714 -7.712 1.00 0.00 C ATOM 0 H2 PRO A 1 -17.794 5.279 -6.976 1.00 0.00 H new ATOM 0 H3 PRO A 1 -17.720 5.447 -8.606 1.00 0.00 H new ATOM 0 HA PRO A 1 -15.886 6.682 -8.315 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -16.707 9.017 -7.125 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -17.082 8.646 -8.796 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -18.826 8.415 -6.367 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -19.265 8.869 -8.001 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -19.750 6.330 -6.947 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -19.596 6.635 -8.666 1.00 0.00 H new ATOM 17 N MET A 2 -15.950 5.548 -5.695 1.00 0.00 N ATOM 18 CA MET A 2 -15.364 5.346 -4.339 1.00 0.00 C ATOM 19 C MET A 2 -14.284 4.264 -4.401 1.00 0.00 C ATOM 20 O MET A 2 -14.573 3.085 -4.390 1.00 0.00 O ATOM 21 CB MET A 2 -16.465 4.910 -3.371 1.00 0.00 C ATOM 22 CG MET A 2 -17.403 3.928 -4.074 1.00 0.00 C ATOM 23 SD MET A 2 -18.913 4.790 -4.578 1.00 0.00 S ATOM 24 CE MET A 2 -19.537 5.144 -2.916 1.00 0.00 C ATOM 0 H MET A 2 -16.246 4.696 -6.172 1.00 0.00 H new ATOM 0 HA MET A 2 -14.920 6.280 -3.993 1.00 0.00 H new ATOM 0 HB2 MET A 2 -16.025 4.442 -2.490 1.00 0.00 H new ATOM 0 HB3 MET A 2 -17.024 5.779 -3.025 1.00 0.00 H new ATOM 0 HG2 MET A 2 -16.909 3.498 -4.945 1.00 0.00 H new ATOM 0 HG3 MET A 2 -17.649 3.102 -3.406 1.00 0.00 H new ATOM 0 HE1 MET A 2 -20.623 5.052 -2.908 1.00 0.00 H new ATOM 0 HE2 MET A 2 -19.107 4.436 -2.208 1.00 0.00 H new ATOM 0 HE3 MET A 2 -19.257 6.158 -2.631 1.00 0.00 H new ATOM 34 N THR A 3 -13.040 4.655 -4.462 1.00 0.00 N ATOM 35 CA THR A 3 -11.946 3.644 -4.522 1.00 0.00 C ATOM 36 C THR A 3 -10.625 4.291 -4.093 1.00 0.00 C ATOM 37 O THR A 3 -10.463 5.493 -4.154 1.00 0.00 O ATOM 38 CB THR A 3 -11.819 3.116 -5.953 1.00 0.00 C ATOM 39 OG1 THR A 3 -13.113 3.013 -6.531 1.00 0.00 O ATOM 40 CG2 THR A 3 -11.156 1.737 -5.932 1.00 0.00 C ATOM 0 H THR A 3 -12.734 5.628 -4.473 1.00 0.00 H new ATOM 0 HA THR A 3 -12.177 2.818 -3.850 1.00 0.00 H new ATOM 0 HB THR A 3 -11.209 3.800 -6.543 1.00 0.00 H new ATOM 0 HG1 THR A 3 -13.742 2.663 -5.865 1.00 0.00 H new ATOM 0 HG21 THR A 3 -11.066 1.361 -6.951 1.00 0.00 H new ATOM 0 HG22 THR A 3 -10.165 1.817 -5.485 1.00 0.00 H new ATOM 0 HG23 THR A 3 -11.765 1.050 -5.344 1.00 0.00 H new ATOM 48 N LEU A 4 -9.682 3.501 -3.655 1.00 0.00 N ATOM 49 CA LEU A 4 -8.374 4.072 -3.219 1.00 0.00 C ATOM 50 C LEU A 4 -7.281 3.691 -4.225 1.00 0.00 C ATOM 51 O LEU A 4 -6.714 2.618 -4.156 1.00 0.00 O ATOM 52 CB LEU A 4 -8.011 3.514 -1.839 1.00 0.00 C ATOM 53 CG LEU A 4 -8.405 2.039 -1.761 1.00 0.00 C ATOM 54 CD1 LEU A 4 -7.302 1.252 -1.051 1.00 0.00 C ATOM 55 CD2 LEU A 4 -9.712 1.903 -0.977 1.00 0.00 C ATOM 0 H LEU A 4 -9.760 2.487 -3.580 1.00 0.00 H new ATOM 0 HA LEU A 4 -8.454 5.158 -3.167 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.941 3.625 -1.661 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.524 4.079 -1.061 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.541 1.645 -2.768 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.583 0.200 -0.996 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.370 1.349 -1.607 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.166 1.645 -0.043 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.995 0.852 -0.920 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.575 2.297 0.030 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.499 2.464 -1.482 1.00 0.00 H new ATOM 67 N PRO A 5 -6.988 4.565 -5.155 1.00 0.00 N ATOM 68 CA PRO A 5 -5.947 4.315 -6.191 1.00 0.00 C ATOM 69 C PRO A 5 -4.527 4.527 -5.654 1.00 0.00 C ATOM 70 O PRO A 5 -4.322 4.716 -4.471 1.00 0.00 O ATOM 71 CB PRO A 5 -6.261 5.342 -7.278 1.00 0.00 C ATOM 72 CG PRO A 5 -6.977 6.460 -6.589 1.00 0.00 C ATOM 73 CD PRO A 5 -7.618 5.884 -5.321 1.00 0.00 C ATOM 0 HA PRO A 5 -5.970 3.284 -6.543 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.348 5.698 -7.755 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.880 4.905 -8.061 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.283 7.262 -6.338 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.737 6.889 -7.242 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.433 6.523 -4.458 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -8.699 5.797 -5.428 1.00 0.00 H new ATOM 81 N GLU A 6 -3.544 4.488 -6.514 1.00 0.00 N ATOM 82 CA GLU A 6 -2.141 4.679 -6.063 1.00 0.00 C ATOM 83 C GLU A 6 -1.980 6.068 -5.439 1.00 0.00 C ATOM 84 O GLU A 6 -1.072 6.804 -5.767 1.00 0.00 O ATOM 85 CB GLU A 6 -1.196 4.544 -7.259 1.00 0.00 C ATOM 86 CG GLU A 6 -1.256 5.816 -8.108 1.00 0.00 C ATOM 87 CD GLU A 6 -1.240 5.444 -9.592 1.00 0.00 C ATOM 88 OE1 GLU A 6 -2.177 4.797 -10.031 1.00 0.00 O ATOM 89 OE2 GLU A 6 -0.291 5.812 -10.264 1.00 0.00 O ATOM 0 H GLU A 6 -3.657 4.331 -7.515 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.898 3.921 -5.319 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.177 4.374 -6.912 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -1.476 3.680 -7.861 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.159 6.379 -7.874 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.409 6.461 -7.875 1.00 0.00 H new ATOM 96 N ASN A 7 -2.849 6.425 -4.534 1.00 0.00 N ATOM 97 CA ASN A 7 -2.746 7.753 -3.883 1.00 0.00 C ATOM 98 C ASN A 7 -3.094 7.618 -2.403 1.00 0.00 C ATOM 99 O ASN A 7 -3.717 8.478 -1.813 1.00 0.00 O ATOM 100 CB ASN A 7 -3.706 8.739 -4.553 1.00 0.00 C ATOM 101 CG ASN A 7 -3.285 8.977 -5.995 1.00 0.00 C ATOM 102 OD1 ASN A 7 -2.215 8.579 -6.411 1.00 0.00 O ATOM 103 ND2 ASN A 7 -4.094 9.622 -6.776 1.00 0.00 N ATOM 0 H ASN A 7 -3.629 5.848 -4.219 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.727 8.128 -3.985 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.723 8.347 -4.522 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.711 9.682 -4.007 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.834 9.798 -7.746 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.991 9.953 -6.420 1.00 0.00 H new ATOM 110 N TYR A 8 -2.686 6.539 -1.806 1.00 0.00 N ATOM 111 CA TYR A 8 -2.973 6.319 -0.360 1.00 0.00 C ATOM 112 C TYR A 8 -2.016 5.251 0.175 1.00 0.00 C ATOM 113 O TYR A 8 -1.407 5.408 1.216 1.00 0.00 O ATOM 114 CB TYR A 8 -4.422 5.851 -0.193 1.00 0.00 C ATOM 115 CG TYR A 8 -4.543 4.994 1.044 1.00 0.00 C ATOM 116 CD1 TYR A 8 -4.064 5.464 2.273 1.00 0.00 C ATOM 117 CD2 TYR A 8 -5.137 3.729 0.962 1.00 0.00 C ATOM 118 CE1 TYR A 8 -4.179 4.668 3.419 1.00 0.00 C ATOM 119 CE2 TYR A 8 -5.252 2.933 2.108 1.00 0.00 C ATOM 120 CZ TYR A 8 -4.774 3.403 3.336 1.00 0.00 C ATOM 121 OH TYR A 8 -4.888 2.618 4.465 1.00 0.00 O ATOM 0 H TYR A 8 -2.161 5.791 -2.259 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.834 7.247 0.195 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.085 6.712 -0.116 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.735 5.285 -1.071 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.606 6.440 2.337 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.507 3.367 0.014 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.809 5.030 4.367 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.709 1.957 2.044 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.325 1.772 4.233 1.00 0.00 H new ATOM 131 N PHE A 9 -1.881 4.169 -0.538 1.00 0.00 N ATOM 132 CA PHE A 9 -0.967 3.078 -0.098 1.00 0.00 C ATOM 133 C PHE A 9 -0.375 2.405 -1.330 1.00 0.00 C ATOM 134 O PHE A 9 -0.383 2.950 -2.415 1.00 0.00 O ATOM 135 CB PHE A 9 -1.753 2.048 0.724 1.00 0.00 C ATOM 136 CG PHE A 9 -2.330 0.987 -0.189 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.098 1.360 -1.299 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.097 -0.369 0.076 1.00 0.00 C ATOM 139 CE1 PHE A 9 -3.633 0.379 -2.142 1.00 0.00 C ATOM 140 CE2 PHE A 9 -2.632 -1.349 -0.768 1.00 0.00 C ATOM 141 CZ PHE A 9 -3.400 -0.975 -1.877 1.00 0.00 C ATOM 0 H PHE A 9 -2.370 3.992 -1.416 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.168 3.491 0.518 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.099 1.586 1.464 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.555 2.543 1.272 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.278 2.405 -1.505 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.505 -0.658 0.932 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.226 0.667 -2.997 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.452 -2.394 -0.564 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.813 -1.731 -2.528 1.00 0.00 H new ATOM 151 N SER A 10 0.128 1.219 -1.172 1.00 0.00 N ATOM 152 CA SER A 10 0.710 0.504 -2.338 1.00 0.00 C ATOM 153 C SER A 10 -0.435 -0.087 -3.162 1.00 0.00 C ATOM 154 O SER A 10 -0.990 -1.114 -2.825 1.00 0.00 O ATOM 155 CB SER A 10 1.625 -0.619 -1.847 1.00 0.00 C ATOM 156 OG SER A 10 2.506 -0.104 -0.855 1.00 0.00 O ATOM 0 H SER A 10 0.162 0.712 -0.288 1.00 0.00 H new ATOM 0 HA SER A 10 1.294 1.193 -2.948 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.031 -1.435 -1.435 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.196 -1.030 -2.680 1.00 0.00 H new ATOM 0 HG SER A 10 3.094 -0.820 -0.536 1.00 0.00 H new ATOM 162 N GLU A 11 -0.806 0.566 -4.228 1.00 0.00 N ATOM 163 CA GLU A 11 -1.923 0.058 -5.056 1.00 0.00 C ATOM 164 C GLU A 11 -1.425 -1.076 -5.953 1.00 0.00 C ATOM 165 O GLU A 11 -1.362 -0.950 -7.160 1.00 0.00 O ATOM 166 CB GLU A 11 -2.482 1.198 -5.914 1.00 0.00 C ATOM 167 CG GLU A 11 -3.579 0.665 -6.843 1.00 0.00 C ATOM 168 CD GLU A 11 -4.388 -0.419 -6.126 1.00 0.00 C ATOM 169 OE1 GLU A 11 -3.948 -1.557 -6.129 1.00 0.00 O ATOM 170 OE2 GLU A 11 -5.432 -0.092 -5.585 1.00 0.00 O ATOM 0 H GLU A 11 -0.379 1.432 -4.558 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.712 -0.323 -4.408 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.886 1.982 -5.273 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.682 1.647 -6.502 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.236 1.479 -7.148 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.133 0.258 -7.750 1.00 0.00 H new ATOM 177 N ARG A 12 -1.085 -2.190 -5.366 1.00 0.00 N ATOM 178 CA ARG A 12 -0.608 -3.346 -6.160 1.00 0.00 C ATOM 179 C ARG A 12 -0.752 -4.619 -5.319 1.00 0.00 C ATOM 180 O ARG A 12 -1.458 -5.534 -5.695 1.00 0.00 O ATOM 181 CB ARG A 12 0.846 -3.120 -6.604 1.00 0.00 C ATOM 182 CG ARG A 12 1.573 -4.462 -6.760 1.00 0.00 C ATOM 183 CD ARG A 12 0.867 -5.303 -7.826 1.00 0.00 C ATOM 184 NE ARG A 12 0.923 -4.594 -9.135 1.00 0.00 N ATOM 185 CZ ARG A 12 1.274 -5.240 -10.213 1.00 0.00 C ATOM 186 NH1 ARG A 12 1.039 -6.519 -10.314 1.00 0.00 N ATOM 187 NH2 ARG A 12 1.861 -4.606 -11.191 1.00 0.00 N ATOM 0 H ARG A 12 -1.119 -2.346 -4.359 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.209 -3.456 -7.063 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.864 -2.578 -7.549 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.365 -2.501 -5.872 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.612 -4.294 -7.043 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.584 -4.995 -5.809 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.344 -6.280 -7.909 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.170 -5.478 -7.539 1.00 0.00 H new ATOM 0 HE ARG A 12 0.687 -3.603 -9.189 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.580 -7.015 -9.550 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.314 -7.023 -11.157 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.045 -3.606 -11.113 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.136 -5.111 -12.034 1.00 0.00 H new ATOM 201 N PRO A 13 -0.115 -4.674 -4.176 1.00 0.00 N ATOM 202 CA PRO A 13 -0.211 -5.853 -3.267 1.00 0.00 C ATOM 203 C PRO A 13 -1.611 -5.991 -2.672 1.00 0.00 C ATOM 204 O PRO A 13 -1.788 -6.372 -1.532 1.00 0.00 O ATOM 205 CB PRO A 13 0.816 -5.558 -2.171 1.00 0.00 C ATOM 206 CG PRO A 13 0.955 -4.072 -2.171 1.00 0.00 C ATOM 207 CD PRO A 13 0.768 -3.637 -3.623 1.00 0.00 C ATOM 0 HA PRO A 13 -0.021 -6.791 -3.788 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.477 -5.924 -1.202 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.769 -6.045 -2.380 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.209 -3.609 -1.525 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.933 -3.771 -1.795 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.317 -2.647 -3.691 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.718 -3.592 -4.155 1.00 0.00 H new ATOM 215 N TYR A 14 -2.602 -5.682 -3.452 1.00 0.00 N ATOM 216 CA TYR A 14 -4.008 -5.785 -2.967 1.00 0.00 C ATOM 217 C TYR A 14 -4.583 -7.144 -3.372 1.00 0.00 C ATOM 218 O TYR A 14 -4.888 -7.381 -4.524 1.00 0.00 O ATOM 219 CB TYR A 14 -4.847 -4.668 -3.592 1.00 0.00 C ATOM 220 CG TYR A 14 -6.174 -4.568 -2.878 1.00 0.00 C ATOM 221 CD1 TYR A 14 -7.178 -5.513 -3.129 1.00 0.00 C ATOM 222 CD2 TYR A 14 -6.403 -3.529 -1.969 1.00 0.00 C ATOM 223 CE1 TYR A 14 -8.409 -5.418 -2.467 1.00 0.00 C ATOM 224 CE2 TYR A 14 -7.634 -3.435 -1.308 1.00 0.00 C ATOM 225 CZ TYR A 14 -8.637 -4.379 -1.557 1.00 0.00 C ATOM 226 OH TYR A 14 -9.849 -4.283 -0.905 1.00 0.00 O ATOM 0 H TYR A 14 -2.501 -5.359 -4.414 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.029 -5.688 -1.882 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.315 -3.719 -3.525 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.007 -4.870 -4.651 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.003 -6.314 -3.832 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.630 -2.799 -1.777 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -9.183 -6.147 -2.659 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.810 -2.634 -0.606 1.00 0.00 H new ATOM 0 HH TYR A 14 -9.839 -3.505 -0.309 1.00 0.00 H new ATOM 236 N HIS A 15 -4.734 -8.039 -2.434 1.00 0.00 N ATOM 237 CA HIS A 15 -5.289 -9.381 -2.768 1.00 0.00 C ATOM 238 C HIS A 15 -6.740 -9.466 -2.290 1.00 0.00 C ATOM 239 O HIS A 15 -6.999 -9.061 -1.170 1.00 0.00 O ATOM 240 CB HIS A 15 -4.456 -10.461 -2.073 1.00 0.00 C ATOM 241 CG HIS A 15 -3.275 -10.817 -2.934 1.00 0.00 C ATOM 242 ND1 HIS A 15 -3.288 -10.655 -4.311 1.00 0.00 N ATOM 243 CD2 HIS A 15 -2.038 -11.328 -2.628 1.00 0.00 C ATOM 244 CE1 HIS A 15 -2.093 -11.061 -4.778 1.00 0.00 C ATOM 245 NE2 HIS A 15 -1.293 -11.481 -3.794 1.00 0.00 N ATOM 246 OXT HIS A 15 -7.568 -9.935 -3.055 1.00 0.00 O ATOM 0 H HIS A 15 -4.497 -7.899 -1.452 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.254 -9.533 -3.847 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.116 -10.103 -1.101 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.067 -11.345 -1.892 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.695 -11.574 -1.634 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.815 -11.049 -5.821 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -0.341 -11.837 -3.879 1.00 0.00 H new TER 254 HIS A 15