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= 0.0123 USER MOD Single : A 7 ASN : amide:sc= -0.351 K(o=-0.35,f=-3.2!) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -15.701 0.962 -3.179 1.00 0.00 N ATOM 2 CA PRO A 1 -16.610 1.632 -2.222 1.00 0.00 C ATOM 3 C PRO A 1 -15.941 1.733 -0.849 1.00 0.00 C ATOM 4 O PRO A 1 -15.213 2.665 -0.569 1.00 0.00 O ATOM 5 CB PRO A 1 -17.863 0.778 -2.131 1.00 0.00 C ATOM 6 CG PRO A 1 -17.400 -0.588 -2.529 1.00 0.00 C ATOM 7 CD PRO A 1 -16.181 -0.405 -3.458 1.00 0.00 C ATOM 0 H2 PRO A 1 -14.756 0.928 -2.796 1.00 0.00 H new ATOM 0 H3 PRO A 1 -15.652 1.497 -4.046 1.00 0.00 H new ATOM 0 HA PRO A 1 -16.851 2.642 -2.552 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -18.276 0.781 -1.122 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -18.645 1.144 -2.797 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -17.129 -1.174 -1.650 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -18.195 -1.130 -3.041 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -15.409 -1.146 -3.250 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -16.460 -0.521 -4.505 1.00 0.00 H new ATOM 17 N MET A 2 -16.184 0.782 0.011 1.00 0.00 N ATOM 18 CA MET A 2 -15.564 0.826 1.364 1.00 0.00 C ATOM 19 C MET A 2 -14.060 0.568 1.245 1.00 0.00 C ATOM 20 O MET A 2 -13.497 -0.229 1.969 1.00 0.00 O ATOM 21 CB MET A 2 -16.199 -0.248 2.250 1.00 0.00 C ATOM 22 CG MET A 2 -16.300 -1.561 1.471 1.00 0.00 C ATOM 23 SD MET A 2 -16.960 -2.855 2.551 1.00 0.00 S ATOM 24 CE MET A 2 -16.848 -4.218 1.366 1.00 0.00 C ATOM 0 H MET A 2 -16.785 -0.023 -0.165 1.00 0.00 H new ATOM 0 HA MET A 2 -15.729 1.808 1.808 1.00 0.00 H new ATOM 0 HB2 MET A 2 -15.601 -0.392 3.150 1.00 0.00 H new ATOM 0 HB3 MET A 2 -17.189 0.072 2.574 1.00 0.00 H new ATOM 0 HG2 MET A 2 -16.947 -1.432 0.603 1.00 0.00 H new ATOM 0 HG3 MET A 2 -15.318 -1.851 1.097 1.00 0.00 H new ATOM 0 HE1 MET A 2 -17.211 -5.135 1.831 1.00 0.00 H new ATOM 0 HE2 MET A 2 -17.456 -3.990 0.490 1.00 0.00 H new ATOM 0 HE3 MET A 2 -15.810 -4.352 1.062 1.00 0.00 H new ATOM 34 N THR A 3 -13.404 1.237 0.335 1.00 0.00 N ATOM 35 CA THR A 3 -11.936 1.032 0.169 1.00 0.00 C ATOM 36 C THR A 3 -11.251 2.385 -0.037 1.00 0.00 C ATOM 37 O THR A 3 -11.898 3.390 -0.258 1.00 0.00 O ATOM 38 CB THR A 3 -11.681 0.140 -1.049 1.00 0.00 C ATOM 39 OG1 THR A 3 -12.560 0.514 -2.100 1.00 0.00 O ATOM 40 CG2 THR A 3 -11.926 -1.322 -0.673 1.00 0.00 C ATOM 0 H THR A 3 -13.821 1.917 -0.301 1.00 0.00 H new ATOM 0 HA THR A 3 -11.533 0.554 1.061 1.00 0.00 H new ATOM 0 HB THR A 3 -10.649 0.260 -1.378 1.00 0.00 H new ATOM 0 HG1 THR A 3 -12.397 -0.055 -2.881 1.00 0.00 H new ATOM 0 HG21 THR A 3 -11.744 -1.956 -1.541 1.00 0.00 H new ATOM 0 HG22 THR A 3 -11.251 -1.608 0.134 1.00 0.00 H new ATOM 0 HG23 THR A 3 -12.958 -1.445 -0.343 1.00 0.00 H new ATOM 48 N LEU A 4 -9.947 2.423 0.035 1.00 0.00 N ATOM 49 CA LEU A 4 -9.229 3.716 -0.158 1.00 0.00 C ATOM 50 C LEU A 4 -8.841 3.867 -1.632 1.00 0.00 C ATOM 51 O LEU A 4 -8.883 2.923 -2.394 1.00 0.00 O ATOM 52 CB LEU A 4 -7.965 3.740 0.709 1.00 0.00 C ATOM 53 CG LEU A 4 -7.913 2.483 1.576 1.00 0.00 C ATOM 54 CD1 LEU A 4 -7.533 1.281 0.710 1.00 0.00 C ATOM 55 CD2 LEU A 4 -6.866 2.667 2.677 1.00 0.00 C ATOM 0 H LEU A 4 -9.350 1.617 0.219 1.00 0.00 H new ATOM 0 HA LEU A 4 -9.881 4.539 0.134 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.079 3.794 0.076 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.961 4.629 1.340 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.891 2.312 2.027 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.496 0.384 1.328 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.277 1.149 -0.076 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.555 1.452 0.259 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.828 1.771 3.296 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -5.889 2.838 2.225 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.134 3.524 3.295 1.00 0.00 H new ATOM 67 N PRO A 5 -8.472 5.057 -2.025 1.00 0.00 N ATOM 68 CA PRO A 5 -8.073 5.356 -3.431 1.00 0.00 C ATOM 69 C PRO A 5 -6.670 4.836 -3.768 1.00 0.00 C ATOM 70 O PRO A 5 -5.796 4.784 -2.925 1.00 0.00 O ATOM 71 CB PRO A 5 -8.102 6.883 -3.499 1.00 0.00 C ATOM 72 CG PRO A 5 -7.886 7.352 -2.097 1.00 0.00 C ATOM 73 CD PRO A 5 -8.399 6.249 -1.167 1.00 0.00 C ATOM 0 HA PRO A 5 -8.736 4.871 -4.147 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.324 7.261 -4.163 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.055 7.240 -3.889 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.829 7.548 -1.915 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.419 8.286 -1.917 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.725 6.093 -0.325 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.375 6.501 -0.751 1.00 0.00 H new ATOM 81 N GLU A 6 -6.453 4.452 -4.997 1.00 0.00 N ATOM 82 CA GLU A 6 -5.119 3.937 -5.396 1.00 0.00 C ATOM 83 C GLU A 6 -4.115 5.092 -5.440 1.00 0.00 C ATOM 84 O GLU A 6 -3.463 5.323 -6.439 1.00 0.00 O ATOM 85 CB GLU A 6 -5.210 3.286 -6.779 1.00 0.00 C ATOM 86 CG GLU A 6 -6.309 3.965 -7.599 1.00 0.00 C ATOM 87 CD GLU A 6 -6.077 5.478 -7.611 1.00 0.00 C ATOM 88 OE1 GLU A 6 -6.125 6.075 -6.548 1.00 0.00 O ATOM 89 OE2 GLU A 6 -5.855 6.013 -8.685 1.00 0.00 O ATOM 0 H GLU A 6 -7.148 4.474 -5.743 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.788 3.196 -4.669 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.254 3.371 -7.295 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.424 2.222 -6.677 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.308 3.578 -8.618 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.287 3.740 -7.173 1.00 0.00 H new ATOM 96 N ASN A 7 -3.984 5.816 -4.363 1.00 0.00 N ATOM 97 CA ASN A 7 -3.025 6.948 -4.333 1.00 0.00 C ATOM 98 C ASN A 7 -2.715 7.319 -2.881 1.00 0.00 C ATOM 99 O ASN A 7 -2.733 8.474 -2.504 1.00 0.00 O ATOM 100 CB ASN A 7 -3.625 8.154 -5.062 1.00 0.00 C ATOM 101 CG ASN A 7 -2.592 8.755 -6.002 1.00 0.00 C ATOM 102 OD1 ASN A 7 -1.437 8.379 -5.990 1.00 0.00 O ATOM 103 ND2 ASN A 7 -2.971 9.685 -6.823 1.00 0.00 N ATOM 0 H ASN A 7 -4.505 5.669 -3.499 1.00 0.00 H new ATOM 0 HA ASN A 7 -2.102 6.653 -4.833 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.507 7.848 -5.624 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.951 8.902 -4.339 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -2.298 10.105 -7.464 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.942 9.996 -6.828 1.00 0.00 H new ATOM 110 N TYR A 8 -2.430 6.343 -2.067 1.00 0.00 N ATOM 111 CA TYR A 8 -2.115 6.617 -0.636 1.00 0.00 C ATOM 112 C TYR A 8 -1.360 5.416 -0.065 1.00 0.00 C ATOM 113 O TYR A 8 -0.333 5.555 0.570 1.00 0.00 O ATOM 114 CB TYR A 8 -3.422 6.835 0.139 1.00 0.00 C ATOM 115 CG TYR A 8 -3.277 6.327 1.555 1.00 0.00 C ATOM 116 CD1 TYR A 8 -2.623 7.108 2.516 1.00 0.00 C ATOM 117 CD2 TYR A 8 -3.800 5.077 1.907 1.00 0.00 C ATOM 118 CE1 TYR A 8 -2.492 6.637 3.830 1.00 0.00 C ATOM 119 CE2 TYR A 8 -3.669 4.607 3.219 1.00 0.00 C ATOM 120 CZ TYR A 8 -3.015 5.386 4.181 1.00 0.00 C ATOM 121 OH TYR A 8 -2.886 4.923 5.475 1.00 0.00 O ATOM 0 H TYR A 8 -2.401 5.359 -2.333 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.499 7.512 -0.548 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -3.676 7.895 0.149 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.241 6.316 -0.360 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.220 8.073 2.245 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.305 4.475 1.166 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.988 7.239 4.572 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.073 3.643 3.489 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.304 4.040 5.550 1.00 0.00 H new ATOM 131 N PHE A 9 -1.860 4.238 -0.301 1.00 0.00 N ATOM 132 CA PHE A 9 -1.180 3.015 0.207 1.00 0.00 C ATOM 133 C PHE A 9 -0.509 2.304 -0.963 1.00 0.00 C ATOM 134 O PHE A 9 -0.328 2.867 -2.025 1.00 0.00 O ATOM 135 CB PHE A 9 -2.217 2.079 0.844 1.00 0.00 C ATOM 136 CG PHE A 9 -2.790 1.151 -0.207 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.387 1.680 -1.359 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.722 -0.237 -0.030 1.00 0.00 C ATOM 139 CE1 PHE A 9 -3.917 0.822 -2.331 1.00 0.00 C ATOM 140 CE2 PHE A 9 -3.252 -1.094 -1.003 1.00 0.00 C ATOM 141 CZ PHE A 9 -3.849 -0.564 -2.153 1.00 0.00 C ATOM 0 H PHE A 9 -2.717 4.068 -0.828 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.435 3.289 0.954 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.754 1.498 1.641 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.016 2.664 1.299 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.439 2.750 -1.498 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.261 -0.646 0.857 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.378 1.230 -3.218 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.200 -2.164 -0.866 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.257 -1.225 -2.903 1.00 0.00 H new ATOM 151 N SER A 10 -0.164 1.067 -0.787 1.00 0.00 N ATOM 152 CA SER A 10 0.467 0.316 -1.900 1.00 0.00 C ATOM 153 C SER A 10 -0.644 -0.108 -2.858 1.00 0.00 C ATOM 154 O SER A 10 -1.363 -1.050 -2.609 1.00 0.00 O ATOM 155 CB SER A 10 1.178 -0.922 -1.351 1.00 0.00 C ATOM 156 OG SER A 10 2.476 -1.012 -1.923 1.00 0.00 O ATOM 0 H SER A 10 -0.291 0.542 0.078 1.00 0.00 H new ATOM 0 HA SER A 10 1.201 0.936 -2.414 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.250 -0.862 -0.265 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.603 -1.818 -1.583 1.00 0.00 H new ATOM 0 HG SER A 10 2.934 -1.804 -1.571 1.00 0.00 H new ATOM 162 N GLU A 11 -0.817 0.610 -3.933 1.00 0.00 N ATOM 163 CA GLU A 11 -1.904 0.276 -4.883 1.00 0.00 C ATOM 164 C GLU A 11 -1.433 -0.775 -5.891 1.00 0.00 C ATOM 165 O GLU A 11 -1.684 -0.672 -7.076 1.00 0.00 O ATOM 166 CB GLU A 11 -2.355 1.551 -5.611 1.00 0.00 C ATOM 167 CG GLU A 11 -1.213 2.103 -6.474 1.00 0.00 C ATOM 168 CD GLU A 11 -0.066 2.569 -5.578 1.00 0.00 C ATOM 169 OE1 GLU A 11 -0.327 3.325 -4.657 1.00 0.00 O ATOM 170 OE2 GLU A 11 1.057 2.161 -5.827 1.00 0.00 O ATOM 0 H GLU A 11 -0.248 1.416 -4.192 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.746 -0.139 -4.329 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.221 1.334 -6.237 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.667 2.302 -4.885 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.860 1.334 -7.162 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.573 2.933 -7.081 1.00 0.00 H new ATOM 177 N ARG A 12 -0.767 -1.798 -5.431 1.00 0.00 N ATOM 178 CA ARG A 12 -0.300 -2.854 -6.361 1.00 0.00 C ATOM 179 C ARG A 12 -1.044 -4.164 -6.083 1.00 0.00 C ATOM 180 O ARG A 12 -1.469 -4.848 -6.993 1.00 0.00 O ATOM 181 CB ARG A 12 1.209 -3.072 -6.205 1.00 0.00 C ATOM 182 CG ARG A 12 1.849 -1.834 -5.576 1.00 0.00 C ATOM 183 CD ARG A 12 3.300 -1.718 -6.047 1.00 0.00 C ATOM 184 NE ARG A 12 4.117 -1.060 -4.990 1.00 0.00 N ATOM 185 CZ ARG A 12 4.904 -0.066 -5.298 1.00 0.00 C ATOM 186 NH1 ARG A 12 5.886 -0.246 -6.139 1.00 0.00 N ATOM 187 NH2 ARG A 12 4.708 1.110 -4.768 1.00 0.00 N ATOM 0 H ARG A 12 -0.528 -1.945 -4.450 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.506 -2.534 -7.382 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.397 -3.946 -5.582 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.659 -3.271 -7.177 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.291 -0.940 -5.856 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.812 -1.905 -4.489 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.701 -2.707 -6.268 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.348 -1.141 -6.970 1.00 0.00 H new ATOM 0 HE ARG A 12 4.061 -1.386 -4.025 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.039 -1.164 -6.556 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.501 0.532 -6.379 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.939 1.252 -4.113 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.323 1.887 -5.009 1.00 0.00 H new ATOM 201 N PRO A 13 -1.195 -4.509 -4.835 1.00 0.00 N ATOM 202 CA PRO A 13 -1.886 -5.742 -4.404 1.00 0.00 C ATOM 203 C PRO A 13 -3.354 -5.490 -4.072 1.00 0.00 C ATOM 204 O PRO A 13 -3.901 -6.042 -3.138 1.00 0.00 O ATOM 205 CB PRO A 13 -1.111 -6.139 -3.148 1.00 0.00 C ATOM 206 CG PRO A 13 -0.510 -4.864 -2.615 1.00 0.00 C ATOM 207 CD PRO A 13 -0.722 -3.768 -3.673 1.00 0.00 C ATOM 0 HA PRO A 13 -1.899 -6.509 -5.179 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.770 -6.598 -2.411 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.336 -6.869 -3.381 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.982 -4.583 -1.674 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.552 -4.998 -2.411 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -1.451 -3.028 -3.344 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.202 -3.232 -3.887 1.00 0.00 H new ATOM 215 N TYR A 14 -3.988 -4.655 -4.835 1.00 0.00 N ATOM 216 CA TYR A 14 -5.424 -4.348 -4.581 1.00 0.00 C ATOM 217 C TYR A 14 -6.300 -5.427 -5.225 1.00 0.00 C ATOM 218 O TYR A 14 -5.982 -5.957 -6.270 1.00 0.00 O ATOM 219 CB TYR A 14 -5.769 -2.985 -5.184 1.00 0.00 C ATOM 220 CG TYR A 14 -5.785 -3.085 -6.691 1.00 0.00 C ATOM 221 CD1 TYR A 14 -4.581 -3.142 -7.402 1.00 0.00 C ATOM 222 CD2 TYR A 14 -7.005 -3.117 -7.377 1.00 0.00 C ATOM 223 CE1 TYR A 14 -4.596 -3.232 -8.799 1.00 0.00 C ATOM 224 CE2 TYR A 14 -7.021 -3.206 -8.774 1.00 0.00 C ATOM 225 CZ TYR A 14 -5.816 -3.263 -9.486 1.00 0.00 C ATOM 226 OH TYR A 14 -5.832 -3.351 -10.862 1.00 0.00 O ATOM 0 H TYR A 14 -3.575 -4.166 -5.630 1.00 0.00 H new ATOM 0 HA TYR A 14 -5.605 -4.327 -3.506 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.741 -2.652 -4.822 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.039 -2.241 -4.867 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.640 -3.117 -6.873 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -7.934 -3.073 -6.828 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.667 -3.278 -9.347 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.962 -3.231 -9.303 1.00 0.00 H new ATOM 0 HH TYR A 14 -6.759 -3.363 -11.178 1.00 0.00 H new ATOM 236 N HIS A 15 -7.402 -5.756 -4.606 1.00 0.00 N ATOM 237 CA HIS A 15 -8.298 -6.799 -5.182 1.00 0.00 C ATOM 238 C HIS A 15 -9.192 -6.171 -6.254 1.00 0.00 C ATOM 239 O HIS A 15 -8.744 -6.065 -7.384 1.00 0.00 O ATOM 240 CB HIS A 15 -9.174 -7.389 -4.074 1.00 0.00 C ATOM 241 CG HIS A 15 -8.368 -8.364 -3.263 1.00 0.00 C ATOM 242 ND1 HIS A 15 -8.700 -9.707 -3.175 1.00 0.00 N ATOM 243 CD2 HIS A 15 -7.243 -8.206 -2.492 1.00 0.00 C ATOM 244 CE1 HIS A 15 -7.793 -10.299 -2.377 1.00 0.00 C ATOM 245 NE2 HIS A 15 -6.881 -9.429 -1.934 1.00 0.00 N ATOM 246 OXT HIS A 15 -10.309 -5.805 -5.926 1.00 0.00 O ATOM 0 H HIS A 15 -7.720 -5.348 -3.727 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.693 -7.588 -5.628 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -9.553 -6.593 -3.433 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -10.040 -7.889 -4.508 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -6.718 -7.274 -2.341 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.801 -11.349 -2.125 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.090 -9.620 -1.319 1.00 0.00 H new TER 254 HIS A 15