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= -2.87! C(o=-2.9!,f=-5.6!) 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= -0.109 X(o=-0.11,f=-0.015) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -18.384 5.075 -3.867 1.00 0.00 N ATOM 2 CA PRO A 1 -18.963 6.117 -2.991 1.00 0.00 C ATOM 3 C PRO A 1 -17.934 6.545 -1.940 1.00 0.00 C ATOM 4 O PRO A 1 -17.846 7.702 -1.580 1.00 0.00 O ATOM 5 CB PRO A 1 -20.180 5.503 -2.316 1.00 0.00 C ATOM 6 CG PRO A 1 -19.903 4.033 -2.346 1.00 0.00 C ATOM 7 CD PRO A 1 -18.993 3.765 -3.563 1.00 0.00 C ATOM 0 H2 PRO A 1 -17.374 5.029 -3.732 1.00 0.00 H new ATOM 0 H3 PRO A 1 -18.544 5.315 -4.845 1.00 0.00 H new ATOM 0 HA PRO A 1 -19.243 7.001 -3.564 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -20.297 5.867 -1.295 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -21.099 5.748 -2.849 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -19.416 3.714 -1.424 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -20.832 3.468 -2.428 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -18.233 3.018 -3.333 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -19.565 3.387 -4.410 1.00 0.00 H new ATOM 17 N MET A 2 -17.155 5.621 -1.448 1.00 0.00 N ATOM 18 CA MET A 2 -16.132 5.975 -0.424 1.00 0.00 C ATOM 19 C MET A 2 -14.998 4.947 -0.466 1.00 0.00 C ATOM 20 O MET A 2 -14.835 4.150 0.436 1.00 0.00 O ATOM 21 CB MET A 2 -16.773 5.971 0.967 1.00 0.00 C ATOM 22 CG MET A 2 -15.731 6.372 2.013 1.00 0.00 C ATOM 23 SD MET A 2 -15.823 5.236 3.418 1.00 0.00 S ATOM 24 CE MET A 2 -14.265 5.718 4.203 1.00 0.00 C ATOM 0 H MET A 2 -17.183 4.636 -1.711 1.00 0.00 H new ATOM 0 HA MET A 2 -15.735 6.968 -0.635 1.00 0.00 H new ATOM 0 HB2 MET A 2 -17.614 6.664 0.993 1.00 0.00 H new ATOM 0 HB3 MET A 2 -17.168 4.981 1.194 1.00 0.00 H new ATOM 0 HG2 MET A 2 -14.733 6.348 1.576 1.00 0.00 H new ATOM 0 HG3 MET A 2 -15.908 7.395 2.346 1.00 0.00 H new ATOM 0 HE1 MET A 2 -14.117 5.130 5.109 1.00 0.00 H new ATOM 0 HE2 MET A 2 -13.440 5.538 3.514 1.00 0.00 H new ATOM 0 HE3 MET A 2 -14.299 6.777 4.460 1.00 0.00 H new ATOM 34 N THR A 3 -14.215 4.958 -1.512 1.00 0.00 N ATOM 35 CA THR A 3 -13.096 3.979 -1.614 1.00 0.00 C ATOM 36 C THR A 3 -11.770 4.729 -1.777 1.00 0.00 C ATOM 37 O THR A 3 -11.745 5.917 -2.028 1.00 0.00 O ATOM 38 CB THR A 3 -13.324 3.074 -2.828 1.00 0.00 C ATOM 39 OG1 THR A 3 -14.715 3.012 -3.114 1.00 0.00 O ATOM 40 CG2 THR A 3 -12.801 1.669 -2.527 1.00 0.00 C ATOM 0 H THR A 3 -14.302 5.602 -2.298 1.00 0.00 H new ATOM 0 HA THR A 3 -13.059 3.374 -0.708 1.00 0.00 H new ATOM 0 HB THR A 3 -12.792 3.479 -3.689 1.00 0.00 H new ATOM 0 HG1 THR A 3 -14.864 2.435 -3.892 1.00 0.00 H new ATOM 0 HG21 THR A 3 -12.964 1.027 -3.392 1.00 0.00 H new ATOM 0 HG22 THR A 3 -11.735 1.717 -2.307 1.00 0.00 H new ATOM 0 HG23 THR A 3 -13.331 1.260 -1.667 1.00 0.00 H new ATOM 48 N LEU A 4 -10.668 4.042 -1.635 1.00 0.00 N ATOM 49 CA LEU A 4 -9.344 4.712 -1.782 1.00 0.00 C ATOM 50 C LEU A 4 -8.677 4.239 -3.081 1.00 0.00 C ATOM 51 O LEU A 4 -8.332 3.083 -3.215 1.00 0.00 O ATOM 52 CB LEU A 4 -8.454 4.342 -0.592 1.00 0.00 C ATOM 53 CG LEU A 4 -9.119 4.800 0.706 1.00 0.00 C ATOM 54 CD1 LEU A 4 -8.567 3.986 1.878 1.00 0.00 C ATOM 55 CD2 LEU A 4 -8.822 6.285 0.934 1.00 0.00 C ATOM 0 H LEU A 4 -10.628 3.045 -1.423 1.00 0.00 H new ATOM 0 HA LEU A 4 -9.482 5.793 -1.814 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.290 3.265 -0.568 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.476 4.811 -0.697 1.00 0.00 H new ATOM 0 HG LEU A 4 -10.196 4.650 0.634 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.041 4.313 2.803 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.776 2.928 1.717 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.490 4.136 1.950 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.296 6.613 1.859 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.745 6.434 1.005 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.214 6.867 0.100 1.00 0.00 H new ATOM 67 N PRO A 5 -8.497 5.122 -4.036 1.00 0.00 N ATOM 68 CA PRO A 5 -7.864 4.771 -5.339 1.00 0.00 C ATOM 69 C PRO A 5 -6.341 4.634 -5.236 1.00 0.00 C ATOM 70 O PRO A 5 -5.747 4.949 -4.225 1.00 0.00 O ATOM 71 CB PRO A 5 -8.233 5.942 -6.250 1.00 0.00 C ATOM 72 CG PRO A 5 -8.465 7.105 -5.341 1.00 0.00 C ATOM 73 CD PRO A 5 -8.878 6.542 -3.979 1.00 0.00 C ATOM 0 HA PRO A 5 -8.211 3.805 -5.705 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.433 6.153 -6.959 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.126 5.717 -6.834 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.561 7.708 -5.250 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -9.243 7.756 -5.740 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -8.368 7.057 -3.165 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.948 6.659 -3.809 1.00 0.00 H new ATOM 81 N GLU A 6 -5.710 4.159 -6.276 1.00 0.00 N ATOM 82 CA GLU A 6 -4.232 3.991 -6.250 1.00 0.00 C ATOM 83 C GLU A 6 -3.560 5.328 -5.924 1.00 0.00 C ATOM 84 O GLU A 6 -2.910 5.927 -6.759 1.00 0.00 O ATOM 85 CB GLU A 6 -3.745 3.494 -7.615 1.00 0.00 C ATOM 86 CG GLU A 6 -4.417 4.293 -8.736 1.00 0.00 C ATOM 87 CD GLU A 6 -4.403 3.473 -10.026 1.00 0.00 C ATOM 88 OE1 GLU A 6 -4.880 2.350 -9.996 1.00 0.00 O ATOM 89 OE2 GLU A 6 -3.919 3.981 -11.024 1.00 0.00 O ATOM 0 H GLU A 6 -6.160 3.879 -7.147 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.971 3.262 -5.483 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.662 3.597 -7.683 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.972 2.434 -7.727 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.443 4.537 -8.459 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.895 5.238 -8.887 1.00 0.00 H new ATOM 96 N ASN A 7 -3.704 5.794 -4.716 1.00 0.00 N ATOM 97 CA ASN A 7 -3.070 7.078 -4.328 1.00 0.00 C ATOM 98 C ASN A 7 -2.999 7.184 -2.802 1.00 0.00 C ATOM 99 O ASN A 7 -3.336 8.196 -2.222 1.00 0.00 O ATOM 100 CB ASN A 7 -3.881 8.248 -4.891 1.00 0.00 C ATOM 101 CG ASN A 7 -3.277 8.705 -6.209 1.00 0.00 C ATOM 102 OD1 ASN A 7 -2.313 8.140 -6.688 1.00 0.00 O ATOM 103 ND2 ASN A 7 -3.814 9.718 -6.814 1.00 0.00 N ATOM 0 H ASN A 7 -4.238 5.336 -3.978 1.00 0.00 H new ATOM 0 HA ASN A 7 -2.060 7.113 -4.735 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.917 7.946 -5.041 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.889 9.073 -4.179 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.428 10.047 -7.699 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.623 10.186 -6.405 1.00 0.00 H new ATOM 110 N TYR A 8 -2.558 6.145 -2.149 1.00 0.00 N ATOM 111 CA TYR A 8 -2.456 6.178 -0.660 1.00 0.00 C ATOM 112 C TYR A 8 -1.498 5.075 -0.209 1.00 0.00 C ATOM 113 O TYR A 8 -0.313 5.292 -0.053 1.00 0.00 O ATOM 114 CB TYR A 8 -3.836 5.947 -0.044 1.00 0.00 C ATOM 115 CG TYR A 8 -3.776 6.237 1.436 1.00 0.00 C ATOM 116 CD1 TYR A 8 -3.993 7.540 1.902 1.00 0.00 C ATOM 117 CD2 TYR A 8 -3.501 5.206 2.342 1.00 0.00 C ATOM 118 CE1 TYR A 8 -3.936 7.811 3.274 1.00 0.00 C ATOM 119 CE2 TYR A 8 -3.444 5.478 3.714 1.00 0.00 C ATOM 120 CZ TYR A 8 -3.661 6.781 4.179 1.00 0.00 C ATOM 121 OH TYR A 8 -3.606 7.047 5.532 1.00 0.00 O ATOM 0 H TYR A 8 -2.262 5.270 -2.583 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.082 7.149 -0.335 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.573 6.591 -0.523 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.155 4.918 -0.212 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.204 8.335 1.203 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.333 4.201 1.983 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.104 8.815 3.634 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.233 4.683 4.414 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.406 6.221 6.020 1.00 0.00 H new ATOM 131 N PHE A 9 -1.998 3.883 -0.026 1.00 0.00 N ATOM 132 CA PHE A 9 -1.112 2.760 0.380 1.00 0.00 C ATOM 133 C PHE A 9 -0.378 2.264 -0.856 1.00 0.00 C ATOM 134 O PHE A 9 -0.185 2.995 -1.807 1.00 0.00 O ATOM 135 CB PHE A 9 -1.947 1.617 0.987 1.00 0.00 C ATOM 136 CG PHE A 9 -3.242 1.395 0.218 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.417 1.893 -1.087 1.00 0.00 C ATOM 138 CD2 PHE A 9 -4.280 0.678 0.829 1.00 0.00 C ATOM 139 CE1 PHE A 9 -4.623 1.673 -1.764 1.00 0.00 C ATOM 140 CE2 PHE A 9 -5.484 0.460 0.147 1.00 0.00 C ATOM 141 CZ PHE A 9 -5.655 0.957 -1.149 1.00 0.00 C ATOM 0 H PHE A 9 -2.982 3.640 -0.141 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.400 3.100 1.132 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.361 0.698 0.986 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.177 1.847 2.027 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.621 2.445 -1.566 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.151 0.292 1.829 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.757 2.058 -2.764 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.281 -0.092 0.622 1.00 0.00 H new ATOM 0 HZ PHE A 9 -6.583 0.788 -1.674 1.00 0.00 H new ATOM 151 N SER A 10 0.012 1.035 -0.869 1.00 0.00 N ATOM 152 CA SER A 10 0.707 0.510 -2.070 1.00 0.00 C ATOM 153 C SER A 10 -0.357 0.244 -3.133 1.00 0.00 C ATOM 154 O SER A 10 -1.254 -0.552 -2.939 1.00 0.00 O ATOM 155 CB SER A 10 1.433 -0.790 -1.727 1.00 0.00 C ATOM 156 OG SER A 10 2.837 -0.564 -1.759 1.00 0.00 O ATOM 0 H SER A 10 -0.116 0.369 -0.107 1.00 0.00 H new ATOM 0 HA SER A 10 1.444 1.227 -2.431 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.131 -1.139 -0.740 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.162 -1.570 -2.438 1.00 0.00 H new ATOM 0 HG SER A 10 3.307 -1.395 -1.538 1.00 0.00 H new ATOM 162 N GLU A 11 -0.289 0.927 -4.242 1.00 0.00 N ATOM 163 CA GLU A 11 -1.318 0.730 -5.286 1.00 0.00 C ATOM 164 C GLU A 11 -1.042 -0.569 -6.035 1.00 0.00 C ATOM 165 O GLU A 11 -0.793 -0.584 -7.224 1.00 0.00 O ATOM 166 CB GLU A 11 -1.302 1.913 -6.259 1.00 0.00 C ATOM 167 CG GLU A 11 0.139 2.227 -6.661 1.00 0.00 C ATOM 168 CD GLU A 11 0.221 2.383 -8.181 1.00 0.00 C ATOM 169 OE1 GLU A 11 -0.088 3.462 -8.664 1.00 0.00 O ATOM 170 OE2 GLU A 11 0.589 1.423 -8.837 1.00 0.00 O ATOM 0 H GLU A 11 0.435 1.610 -4.465 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.301 0.671 -4.820 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.894 1.677 -7.144 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.759 2.786 -5.793 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.473 3.142 -6.172 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.803 1.428 -6.330 1.00 0.00 H new ATOM 177 N ARG A 12 -1.104 -1.663 -5.333 1.00 0.00 N ATOM 178 CA ARG A 12 -0.873 -2.981 -5.956 1.00 0.00 C ATOM 179 C ARG A 12 -1.747 -4.008 -5.238 1.00 0.00 C ATOM 180 O ARG A 12 -2.100 -3.835 -4.087 1.00 0.00 O ATOM 181 CB ARG A 12 0.603 -3.364 -5.830 1.00 0.00 C ATOM 182 CG ARG A 12 1.345 -2.946 -7.104 1.00 0.00 C ATOM 183 CD ARG A 12 2.774 -2.508 -6.765 1.00 0.00 C ATOM 184 NE ARG A 12 3.637 -3.711 -6.595 1.00 0.00 N ATOM 185 CZ ARG A 12 4.828 -3.740 -7.129 1.00 0.00 C ATOM 186 NH1 ARG A 12 5.075 -3.060 -8.215 1.00 0.00 N ATOM 187 NH2 ARG A 12 5.773 -4.451 -6.576 1.00 0.00 N ATOM 0 H ARG A 12 -1.309 -1.694 -4.334 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.130 -2.949 -7.015 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.044 -2.875 -4.961 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.700 -4.439 -5.675 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.369 -3.777 -7.809 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.813 -2.130 -7.592 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.169 -1.874 -7.559 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.776 -1.914 -5.851 1.00 0.00 H new ATOM 0 HE ARG A 12 3.297 -4.511 -6.062 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.337 -2.505 -8.648 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.006 -3.084 -8.631 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.581 -4.983 -5.727 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.704 -4.474 -6.993 1.00 0.00 H new ATOM 201 N PRO A 13 -2.108 -5.059 -5.913 1.00 0.00 N ATOM 202 CA PRO A 13 -2.973 -6.126 -5.335 1.00 0.00 C ATOM 203 C PRO A 13 -2.270 -6.915 -4.227 1.00 0.00 C ATOM 204 O PRO A 13 -1.858 -8.043 -4.421 1.00 0.00 O ATOM 205 CB PRO A 13 -3.289 -7.026 -6.532 1.00 0.00 C ATOM 206 CG PRO A 13 -2.171 -6.804 -7.494 1.00 0.00 C ATOM 207 CD PRO A 13 -1.727 -5.354 -7.301 1.00 0.00 C ATOM 0 HA PRO A 13 -3.862 -5.713 -4.859 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.349 -8.072 -6.233 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.249 -6.766 -6.977 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.348 -7.492 -7.301 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.498 -6.978 -8.519 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.654 -5.239 -7.456 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.224 -4.685 -8.004 1.00 0.00 H new ATOM 215 N TYR A 14 -2.133 -6.335 -3.064 1.00 0.00 N ATOM 216 CA TYR A 14 -1.463 -7.063 -1.949 1.00 0.00 C ATOM 217 C TYR A 14 -2.382 -7.079 -0.726 1.00 0.00 C ATOM 218 O TYR A 14 -2.511 -6.097 -0.021 1.00 0.00 O ATOM 219 CB TYR A 14 -0.150 -6.364 -1.592 1.00 0.00 C ATOM 220 CG TYR A 14 0.576 -7.178 -0.548 1.00 0.00 C ATOM 221 CD1 TYR A 14 0.969 -8.491 -0.830 1.00 0.00 C ATOM 222 CD2 TYR A 14 0.854 -6.619 0.706 1.00 0.00 C ATOM 223 CE1 TYR A 14 1.640 -9.246 0.139 1.00 0.00 C ATOM 224 CE2 TYR A 14 1.524 -7.374 1.675 1.00 0.00 C ATOM 225 CZ TYR A 14 1.918 -8.686 1.392 1.00 0.00 C ATOM 226 OH TYR A 14 2.578 -9.430 2.348 1.00 0.00 O ATOM 0 H TYR A 14 -2.455 -5.393 -2.839 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.253 -8.086 -2.261 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.471 -6.253 -2.481 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.349 -5.361 -1.215 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.754 -8.922 -1.797 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.551 -5.606 0.925 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.943 -10.259 -0.079 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.737 -6.943 2.642 1.00 0.00 H new ATOM 0 HH TYR A 14 2.692 -8.892 3.159 1.00 0.00 H new ATOM 236 N HIS A 15 -3.022 -8.186 -0.469 1.00 0.00 N ATOM 237 CA HIS A 15 -3.932 -8.264 0.708 1.00 0.00 C ATOM 238 C HIS A 15 -3.695 -9.581 1.449 1.00 0.00 C ATOM 239 O HIS A 15 -4.660 -10.140 1.945 1.00 0.00 O ATOM 240 CB HIS A 15 -5.384 -8.202 0.233 1.00 0.00 C ATOM 241 CG HIS A 15 -5.694 -6.817 -0.266 1.00 0.00 C ATOM 242 ND1 HIS A 15 -6.316 -6.594 -1.486 1.00 0.00 N ATOM 243 CD2 HIS A 15 -5.476 -5.575 0.276 1.00 0.00 C ATOM 244 CE1 HIS A 15 -6.448 -5.263 -1.635 1.00 0.00 C ATOM 245 NE2 HIS A 15 -5.953 -4.595 -0.588 1.00 0.00 N ATOM 246 OXT HIS A 15 -2.554 -10.008 1.510 1.00 0.00 O ATOM 0 H HIS A 15 -2.954 -9.040 -1.023 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.732 -7.428 1.379 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.549 -8.931 -0.561 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.056 -8.464 1.050 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -5.005 -5.387 1.230 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -6.899 -4.792 -2.496 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -5.930 -3.584 -0.452 1.00 0.00 H new TER 254 HIS A 15