USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 385 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 8 GLN : amide:sc= -0.0973 K(o=-0.097,f=-2.1!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HE2:sc= 0.156 K(o=0.16,f=-1.3) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 23 LYS NZ :NH3+ -152:sc= 1.09 (180deg=0.994) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0236 USER MOD Single : B 8 GLN : amide:sc= -0.174 X(o=-0.17,f=-0.25) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 HIS : no HD1:sc= -0.0941 K(o=-0.094,f=-0.83) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0.0125 USER MOD Single : B 29 GLN : amide:sc= -0.0466 K(o=-0.047,f=-1.1) USER MOD Single : B 30 GLN : amide:sc=-0.00741 X(o=-0.0074,f=0) USER MOD Single : B 31 HIS : no HE2:sc= -1.81 K(o=-1.8,f=-9.9!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 5.814 16.635 0.602 1.00 0.66 N ATOM 72 CA GLU A 7 5.370 15.989 1.832 1.00 0.63 C ATOM 73 C GLU A 7 3.852 15.841 1.844 1.00 0.59 C ATOM 74 O GLU A 7 3.310 14.932 2.470 1.00 0.56 O ATOM 75 CB GLU A 7 5.827 16.794 3.050 1.00 0.76 C ATOM 76 CG GLU A 7 6.307 15.929 4.204 1.00 0.78 C ATOM 77 CD GLU A 7 7.190 16.690 5.174 1.00 1.41 C ATOM 78 OE1 GLU A 7 6.643 17.325 6.101 1.00 1.96 O ATOM 79 OE2 GLU A 7 8.426 16.653 5.006 1.00 2.15 O ATOM 0 HA GLU A 7 5.817 14.996 1.877 1.00 0.63 H new ATOM 0 HB2 GLU A 7 6.632 17.465 2.751 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.002 17.418 3.393 1.00 0.76 H new ATOM 0 HG2 GLU A 7 5.444 15.531 4.739 1.00 0.78 H new ATOM 0 HG3 GLU A 7 6.858 15.076 3.809 1.00 0.78 H new ATOM 86 N GLN A 8 3.173 16.740 1.139 1.00 0.64 N ATOM 87 CA GLN A 8 1.720 16.709 1.057 1.00 0.64 C ATOM 88 C GLN A 8 1.270 15.613 0.099 1.00 0.58 C ATOM 89 O GLN A 8 0.310 14.889 0.366 1.00 0.60 O ATOM 90 CB GLN A 8 1.189 18.065 0.592 1.00 0.74 C ATOM 91 CG GLN A 8 -0.166 18.423 1.180 1.00 1.08 C ATOM 92 CD GLN A 8 -0.964 19.348 0.282 1.00 1.55 C ATOM 93 OE1 GLN A 8 -0.519 19.713 -0.806 1.00 2.21 O ATOM 94 NE2 GLN A 8 -2.153 19.732 0.735 1.00 2.21 N ATOM 0 H GLN A 8 3.608 17.500 0.616 1.00 0.64 H new ATOM 0 HA GLN A 8 1.318 16.495 2.048 1.00 0.64 H new ATOM 0 HB2 GLN A 8 1.908 18.839 0.861 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.115 18.063 -0.495 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.736 17.510 1.353 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.023 18.899 2.150 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -2.483 19.405 1.643 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -2.736 20.354 0.174 1.00 2.21 H new ATOM 103 N LYS A 9 1.977 15.497 -1.020 1.00 0.56 N ATOM 104 CA LYS A 9 1.663 14.491 -2.025 1.00 0.54 C ATOM 105 C LYS A 9 1.821 13.088 -1.453 1.00 0.47 C ATOM 106 O LYS A 9 1.034 12.191 -1.758 1.00 0.52 O ATOM 107 CB LYS A 9 2.564 14.663 -3.249 1.00 0.59 C ATOM 108 CG LYS A 9 1.884 14.300 -4.559 1.00 0.86 C ATOM 109 CD LYS A 9 2.889 13.821 -5.594 1.00 1.16 C ATOM 110 CE LYS A 9 2.944 12.303 -5.655 1.00 1.65 C ATOM 111 NZ LYS A 9 2.017 11.754 -6.684 1.00 2.42 N ATOM 0 H LYS A 9 2.774 16.090 -1.253 1.00 0.56 H new ATOM 0 HA LYS A 9 0.625 14.626 -2.328 1.00 0.54 H new ATOM 0 HB2 LYS A 9 2.902 15.698 -3.299 1.00 0.59 H new ATOM 0 HB3 LYS A 9 3.452 14.043 -3.126 1.00 0.59 H new ATOM 0 HG2 LYS A 9 1.143 13.520 -4.382 1.00 0.86 H new ATOM 0 HG3 LYS A 9 1.348 15.167 -4.945 1.00 0.86 H new ATOM 0 HD2 LYS A 9 2.621 14.216 -6.574 1.00 1.16 H new ATOM 0 HD3 LYS A 9 3.877 14.213 -5.352 1.00 1.16 H new ATOM 0 HE2 LYS A 9 3.963 11.985 -5.878 1.00 1.65 H new ATOM 0 HE3 LYS A 9 2.688 11.891 -4.679 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 2.085 10.716 -6.694 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 1.042 12.035 -6.458 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 2.277 12.127 -7.620 1.00 2.42 H new ATOM 125 N ILE A 10 2.841 12.901 -0.621 1.00 0.42 N ATOM 126 CA ILE A 10 3.089 11.602 -0.012 1.00 0.38 C ATOM 127 C ILE A 10 2.027 11.270 1.025 1.00 0.38 C ATOM 128 O ILE A 10 1.530 10.146 1.074 1.00 0.38 O ATOM 129 CB ILE A 10 4.471 11.519 0.656 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.716 12.718 1.574 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.565 11.417 -0.395 1.00 0.46 C ATOM 132 CD1 ILE A 10 5.968 12.586 2.412 1.00 0.95 C ATOM 0 H ILE A 10 3.505 13.629 -0.355 1.00 0.42 H new ATOM 0 HA ILE A 10 3.053 10.879 -0.827 1.00 0.38 H new ATOM 0 HB ILE A 10 4.494 10.619 1.270 1.00 0.40 H new ATOM 0 HG12 ILE A 10 4.786 13.622 0.968 1.00 0.44 H new ATOM 0 HG13 ILE A 10 3.857 12.843 2.234 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.537 11.359 0.096 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.409 10.522 -0.997 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.535 12.297 -1.038 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.081 13.470 3.039 1.00 0.95 H new ATOM 0 HD12 ILE A 10 5.892 11.701 3.043 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.835 12.492 1.758 1.00 0.95 H new ATOM 144 N ASP A 11 1.671 12.253 1.850 1.00 0.41 N ATOM 145 CA ASP A 11 0.654 12.051 2.876 1.00 0.46 C ATOM 146 C ASP A 11 -0.582 11.411 2.260 1.00 0.46 C ATOM 147 O ASP A 11 -1.253 10.582 2.879 1.00 0.50 O ATOM 148 CB ASP A 11 0.286 13.381 3.536 1.00 0.54 C ATOM 149 CG ASP A 11 0.009 13.234 5.019 1.00 0.75 C ATOM 150 OD1 ASP A 11 0.888 12.716 5.739 1.00 1.32 O ATOM 151 OD2 ASP A 11 -1.088 13.637 5.460 1.00 1.48 O ATOM 0 H ASP A 11 2.070 13.191 1.827 1.00 0.41 H new ATOM 0 HA ASP A 11 1.056 11.387 3.641 1.00 0.46 H new ATOM 0 HB2 ASP A 11 1.098 14.093 3.390 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.594 13.796 3.044 1.00 0.54 H new ATOM 156 N ASP A 12 -0.854 11.787 1.016 1.00 0.46 N ATOM 157 CA ASP A 12 -1.989 11.238 0.291 1.00 0.51 C ATOM 158 C ASP A 12 -1.745 9.763 0.025 1.00 0.48 C ATOM 159 O ASP A 12 -2.612 8.919 0.256 1.00 0.52 O ATOM 160 CB ASP A 12 -2.202 11.988 -1.025 1.00 0.56 C ATOM 161 CG ASP A 12 -3.196 13.124 -0.888 1.00 0.70 C ATOM 162 OD1 ASP A 12 -3.367 13.631 0.241 1.00 1.41 O ATOM 163 OD2 ASP A 12 -3.804 13.507 -1.910 1.00 1.28 O ATOM 0 H ASP A 12 -0.305 12.468 0.491 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.889 11.354 0.894 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -1.248 12.384 -1.373 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -2.554 11.290 -1.785 1.00 0.56 H new ATOM 168 N ILE A 13 -0.539 9.458 -0.441 1.00 0.43 N ATOM 169 CA ILE A 13 -0.156 8.087 -0.719 1.00 0.44 C ATOM 170 C ILE A 13 -0.245 7.251 0.551 1.00 0.44 C ATOM 171 O ILE A 13 -0.793 6.156 0.542 1.00 0.47 O ATOM 172 CB ILE A 13 1.276 8.001 -1.283 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.436 8.952 -2.471 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.604 6.571 -1.689 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.790 8.861 -3.144 1.00 0.47 C ATOM 0 H ILE A 13 0.189 10.146 -0.633 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.846 7.700 -1.469 1.00 0.44 H new ATOM 0 HB ILE A 13 1.976 8.302 -0.504 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.660 8.736 -3.205 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.277 9.975 -2.130 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.619 6.529 -2.085 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.527 5.919 -0.819 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.902 6.240 -2.454 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.830 9.563 -3.977 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.571 9.106 -2.424 1.00 0.47 H new ATOM 0 HD13 ILE A 13 2.944 7.848 -3.516 1.00 0.47 H new ATOM 187 N ASP A 14 0.293 7.785 1.647 1.00 0.43 N ATOM 188 CA ASP A 14 0.269 7.092 2.932 1.00 0.47 C ATOM 189 C ASP A 14 -1.131 6.575 3.249 1.00 0.51 C ATOM 190 O ASP A 14 -1.290 5.518 3.860 1.00 0.55 O ATOM 191 CB ASP A 14 0.742 8.025 4.048 1.00 0.49 C ATOM 192 CG ASP A 14 1.515 7.291 5.126 1.00 0.61 C ATOM 193 OD1 ASP A 14 2.289 6.373 4.781 1.00 1.29 O ATOM 194 OD2 ASP A 14 1.347 7.634 6.315 1.00 1.26 O ATOM 0 H ASP A 14 0.751 8.696 1.669 1.00 0.43 H new ATOM 0 HA ASP A 14 0.945 6.240 2.866 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.371 8.807 3.622 1.00 0.49 H new ATOM 0 HB3 ASP A 14 -0.121 8.518 4.495 1.00 0.49 H new ATOM 199 N HIS A 15 -2.141 7.323 2.820 1.00 0.51 N ATOM 200 CA HIS A 15 -3.524 6.935 3.050 1.00 0.56 C ATOM 201 C HIS A 15 -3.916 5.793 2.122 1.00 0.57 C ATOM 202 O HIS A 15 -4.783 4.981 2.447 1.00 0.62 O ATOM 203 CB HIS A 15 -4.454 8.127 2.825 1.00 0.59 C ATOM 204 CG HIS A 15 -5.778 7.994 3.509 1.00 0.73 C ATOM 205 ND1 HIS A 15 -6.204 6.824 4.103 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.774 8.893 3.696 1.00 0.98 C ATOM 207 CE1 HIS A 15 -7.405 7.010 4.622 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.772 8.255 4.390 1.00 1.11 N ATOM 0 H HIS A 15 -2.027 8.200 2.312 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.620 6.600 4.083 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.961 9.033 3.179 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.619 8.251 1.755 1.00 0.59 H new ATOM 0 HD1 HIS A 15 -5.675 5.952 4.136 1.00 0.87 H new ATOM 0 HD2 HIS A 15 -6.782 9.920 3.362 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.987 6.268 5.147 1.00 1.04 H new ATOM 217 N GLU A 16 -3.269 5.739 0.964 1.00 0.54 N ATOM 218 CA GLU A 16 -3.548 4.700 -0.016 1.00 0.57 C ATOM 219 C GLU A 16 -2.744 3.439 0.279 1.00 0.57 C ATOM 220 O GLU A 16 -3.211 2.326 0.052 1.00 0.63 O ATOM 221 CB GLU A 16 -3.236 5.205 -1.426 1.00 0.56 C ATOM 222 CG GLU A 16 -3.707 6.628 -1.679 1.00 0.57 C ATOM 223 CD GLU A 16 -3.060 7.248 -2.902 1.00 1.30 C ATOM 224 OE1 GLU A 16 -3.074 6.604 -3.972 1.00 1.99 O ATOM 225 OE2 GLU A 16 -2.540 8.378 -2.790 1.00 2.07 O ATOM 0 H GLU A 16 -2.548 6.403 0.682 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.607 4.451 0.047 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.160 5.152 -1.592 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.704 4.541 -2.153 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -4.790 6.631 -1.804 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.485 7.241 -0.805 1.00 0.57 H new ATOM 232 N ILE A 17 -1.532 3.625 0.790 1.00 0.54 N ATOM 233 CA ILE A 17 -0.657 2.509 1.121 1.00 0.57 C ATOM 234 C ILE A 17 -1.262 1.658 2.231 1.00 0.59 C ATOM 235 O ILE A 17 -1.067 0.443 2.280 1.00 0.62 O ATOM 236 CB ILE A 17 0.733 3.002 1.572 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.294 4.008 0.567 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.686 1.828 1.739 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.247 5.009 1.181 1.00 0.94 C ATOM 0 H ILE A 17 -1.133 4.543 0.984 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.547 1.909 0.218 1.00 0.57 H new ATOM 0 HB ILE A 17 0.627 3.499 2.536 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.810 3.467 -0.227 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.467 4.544 0.102 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.662 2.194 2.058 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.292 1.144 2.491 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.788 1.304 0.789 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.605 5.691 0.410 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.730 5.576 1.955 1.00 0.94 H new ATOM 0 HD13 ILE A 17 3.094 4.482 1.621 1.00 0.94 H new ATOM 251 N ALA A 18 -1.995 2.314 3.126 1.00 0.58 N ATOM 252 CA ALA A 18 -2.631 1.634 4.246 1.00 0.61 C ATOM 253 C ALA A 18 -3.924 0.947 3.816 1.00 0.62 C ATOM 254 O ALA A 18 -4.223 -0.162 4.259 1.00 0.66 O ATOM 255 CB ALA A 18 -2.905 2.624 5.370 1.00 0.65 C ATOM 0 H ALA A 18 -2.163 3.320 3.095 1.00 0.58 H new ATOM 0 HA ALA A 18 -1.949 0.864 4.607 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.381 2.106 6.203 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -1.965 3.063 5.705 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.565 3.412 5.008 1.00 0.65 H new ATOM 261 N ASP A 19 -4.687 1.613 2.956 1.00 0.61 N ATOM 262 CA ASP A 19 -5.949 1.064 2.470 1.00 0.64 C ATOM 263 C ASP A 19 -5.751 -0.329 1.877 1.00 0.61 C ATOM 264 O ASP A 19 -6.549 -1.236 2.115 1.00 0.66 O ATOM 265 CB ASP A 19 -6.563 1.994 1.423 1.00 0.66 C ATOM 266 CG ASP A 19 -8.071 2.095 1.551 1.00 1.09 C ATOM 267 OD1 ASP A 19 -8.731 1.038 1.643 1.00 1.79 O ATOM 268 OD2 ASP A 19 -8.591 3.230 1.561 1.00 1.64 O ATOM 0 H ASP A 19 -4.455 2.533 2.581 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.628 0.981 3.318 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -6.126 2.987 1.522 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -6.309 1.632 0.427 1.00 0.66 H new ATOM 273 N LEU A 20 -4.683 -0.490 1.104 1.00 0.56 N ATOM 274 CA LEU A 20 -4.382 -1.772 0.476 1.00 0.54 C ATOM 275 C LEU A 20 -3.971 -2.809 1.517 1.00 0.52 C ATOM 276 O LEU A 20 -4.544 -3.897 1.582 1.00 0.50 O ATOM 277 CB LEU A 20 -3.273 -1.611 -0.564 1.00 0.58 C ATOM 278 CG LEU A 20 -3.441 -0.432 -1.527 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.507 -0.584 -2.716 1.00 0.63 C ATOM 280 CD2 LEU A 20 -4.885 -0.316 -1.995 1.00 0.62 C ATOM 0 H LEU A 20 -4.012 0.250 0.897 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.287 -2.121 -0.021 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.323 -1.499 -0.042 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.210 -2.529 -1.148 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.182 0.484 -0.995 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -2.638 0.261 -3.392 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.475 -0.613 -2.367 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -2.738 -1.509 -3.244 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -4.979 0.528 -2.678 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.176 -1.232 -2.509 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.535 -0.161 -1.134 1.00 0.62 H new ATOM 292 N GLN A 21 -2.969 -2.468 2.323 1.00 0.54 N ATOM 293 CA GLN A 21 -2.475 -3.375 3.356 1.00 0.55 C ATOM 294 C GLN A 21 -3.614 -3.886 4.235 1.00 0.53 C ATOM 295 O GLN A 21 -3.582 -5.022 4.708 1.00 0.53 O ATOM 296 CB GLN A 21 -1.425 -2.673 4.219 1.00 0.60 C ATOM 297 CG GLN A 21 -0.523 -3.632 4.978 1.00 0.87 C ATOM 298 CD GLN A 21 0.599 -2.922 5.710 1.00 1.25 C ATOM 299 OE1 GLN A 21 0.404 -1.845 6.274 1.00 1.99 O ATOM 300 NE2 GLN A 21 1.784 -3.522 5.701 1.00 1.74 N ATOM 0 H GLN A 21 -2.484 -1.572 2.281 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.018 -4.231 2.859 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -0.811 -2.036 3.583 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -1.929 -2.021 4.932 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -1.120 -4.196 5.695 1.00 0.87 H new ATOM 0 HG3 GLN A 21 -0.097 -4.353 4.281 1.00 0.87 H new ATOM 0 HE21 GLN A 21 1.900 -4.414 5.221 1.00 1.74 H new ATOM 0 HE22 GLN A 21 2.578 -3.090 6.174 1.00 1.74 H new ATOM 309 N ALA A 22 -4.616 -3.042 4.449 1.00 0.55 N ATOM 310 CA ALA A 22 -5.763 -3.412 5.270 1.00 0.57 C ATOM 311 C ALA A 22 -6.667 -4.399 4.542 1.00 0.55 C ATOM 312 O ALA A 22 -7.333 -5.225 5.167 1.00 0.65 O ATOM 313 CB ALA A 22 -6.547 -2.170 5.669 1.00 0.65 C ATOM 0 H ALA A 22 -4.658 -2.098 4.066 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.391 -3.900 6.171 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.401 -2.460 6.282 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -5.903 -1.500 6.238 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -6.900 -1.659 4.773 1.00 0.65 H new ATOM 319 N LYS A 23 -6.689 -4.308 3.217 1.00 0.53 N ATOM 320 CA LYS A 23 -7.514 -5.192 2.402 1.00 0.55 C ATOM 321 C LYS A 23 -6.939 -6.604 2.366 1.00 0.50 C ATOM 322 O LYS A 23 -7.682 -7.586 2.330 1.00 0.57 O ATOM 323 CB LYS A 23 -7.634 -4.639 0.980 1.00 0.61 C ATOM 324 CG LYS A 23 -9.017 -4.098 0.653 1.00 0.70 C ATOM 325 CD LYS A 23 -9.171 -2.653 1.101 1.00 0.79 C ATOM 326 CE LYS A 23 -8.989 -1.688 -0.059 1.00 0.96 C ATOM 327 NZ LYS A 23 -9.956 -0.558 0.003 1.00 1.53 N ATOM 0 H LYS A 23 -6.144 -3.630 2.684 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.505 -5.240 2.853 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -6.901 -3.844 0.845 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -7.384 -5.427 0.270 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -9.191 -4.168 -0.421 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -9.774 -4.713 1.139 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -10.157 -2.511 1.542 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -8.439 -2.432 1.878 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -7.972 -1.296 -0.049 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -9.116 -2.223 -1.000 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -10.145 -0.209 -0.958 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -10.845 -0.885 0.433 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -9.555 0.211 0.577 1.00 1.53 H new ATOM 341 N ARG A 24 -5.615 -6.701 2.368 1.00 0.46 N ATOM 342 CA ARG A 24 -4.944 -7.996 2.330 1.00 0.50 C ATOM 343 C ARG A 24 -5.192 -8.787 3.612 1.00 0.52 C ATOM 344 O ARG A 24 -5.474 -9.984 3.568 1.00 0.60 O ATOM 345 CB ARG A 24 -3.440 -7.805 2.122 1.00 0.61 C ATOM 346 CG ARG A 24 -2.964 -8.223 0.741 1.00 1.15 C ATOM 347 CD ARG A 24 -1.508 -8.664 0.760 1.00 1.41 C ATOM 348 NE ARG A 24 -1.346 -10.041 0.301 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.354 -10.843 0.686 1.00 2.38 C ATOM 350 NH1 ARG A 24 0.576 -10.409 1.527 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.290 -12.083 0.221 1.00 2.74 N ATOM 0 H ARG A 24 -4.985 -5.900 2.395 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.357 -8.562 1.495 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.189 -6.757 2.283 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -2.901 -8.381 2.874 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -3.587 -9.038 0.372 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.084 -7.391 0.047 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -0.920 -8.000 0.127 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -1.114 -8.571 1.772 1.00 1.41 H new ATOM 0 HE ARG A 24 -2.034 -10.411 -0.354 1.00 1.70 H new ATOM 0 HH11 ARG A 24 0.535 -9.454 1.884 1.00 2.89 H new ATOM 0 HH12 ARG A 24 1.332 -11.030 1.816 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -0.999 -12.421 -0.430 1.00 2.74 H new ATOM 0 HH22 ARG A 24 0.468 -12.699 0.514 1.00 2.74 H new ATOM 365 N THR A 25 -5.080 -8.113 4.752 1.00 0.53 N ATOM 366 CA THR A 25 -5.285 -8.755 6.046 1.00 0.60 C ATOM 367 C THR A 25 -6.712 -9.267 6.186 1.00 0.59 C ATOM 368 O THR A 25 -6.936 -10.455 6.418 1.00 0.67 O ATOM 369 CB THR A 25 -4.976 -7.779 7.179 1.00 0.66 C ATOM 370 OG1 THR A 25 -4.178 -6.705 6.715 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.254 -8.421 8.343 1.00 0.81 C ATOM 0 H THR A 25 -4.848 -7.121 4.806 1.00 0.53 H new ATOM 0 HA THR A 25 -4.605 -9.605 6.107 1.00 0.60 H new ATOM 0 HB THR A 25 -5.947 -7.426 7.527 1.00 0.66 H new ATOM 0 HG1 THR A 25 -3.993 -6.091 7.456 1.00 0.77 H new ATOM 0 HG21 THR A 25 -4.066 -7.672 9.112 1.00 0.81 H new ATOM 0 HG22 THR A 25 -4.870 -9.219 8.757 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.306 -8.835 8.000 1.00 0.81 H new ATOM 379 N ARG A 26 -7.677 -8.362 6.045 1.00 0.56 N ATOM 380 CA ARG A 26 -9.086 -8.727 6.158 1.00 0.61 C ATOM 381 C ARG A 26 -9.387 -9.954 5.307 1.00 0.58 C ATOM 382 O ARG A 26 -10.133 -10.845 5.719 1.00 0.65 O ATOM 383 CB ARG A 26 -9.979 -7.556 5.736 1.00 0.64 C ATOM 384 CG ARG A 26 -9.880 -7.211 4.258 1.00 0.59 C ATOM 385 CD ARG A 26 -10.890 -6.143 3.865 1.00 1.02 C ATOM 386 NE ARG A 26 -11.734 -6.570 2.752 1.00 1.36 N ATOM 387 CZ ARG A 26 -12.813 -7.339 2.890 1.00 1.88 C ATOM 388 NH1 ARG A 26 -13.184 -7.767 4.090 1.00 2.38 N ATOM 389 NH2 ARG A 26 -13.524 -7.680 1.825 1.00 2.54 N ATOM 0 H ARG A 26 -7.510 -7.374 5.853 1.00 0.56 H new ATOM 0 HA ARG A 26 -9.297 -8.966 7.200 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -11.015 -7.797 5.975 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -9.712 -6.677 6.323 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -8.873 -6.861 4.032 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -10.047 -8.108 3.662 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -11.517 -5.903 4.724 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -10.363 -5.229 3.590 1.00 1.02 H new ATOM 0 HE ARG A 26 -11.482 -6.261 1.813 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -12.642 -7.507 4.914 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -14.011 -8.356 4.188 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -13.245 -7.354 0.900 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -14.350 -8.269 1.931 1.00 2.54 H new ATOM 403 N LEU A 27 -8.785 -10.002 4.127 1.00 0.51 N ATOM 404 CA LEU A 27 -8.970 -11.127 3.224 1.00 0.51 C ATOM 405 C LEU A 27 -8.357 -12.385 3.824 1.00 0.53 C ATOM 406 O LEU A 27 -8.928 -13.472 3.733 1.00 0.59 O ATOM 407 CB LEU A 27 -8.341 -10.831 1.862 1.00 0.47 C ATOM 408 CG LEU A 27 -9.225 -10.036 0.899 1.00 0.66 C ATOM 409 CD1 LEU A 27 -8.378 -9.364 -0.170 1.00 1.31 C ATOM 410 CD2 LEU A 27 -10.268 -10.943 0.264 1.00 1.35 C ATOM 0 H LEU A 27 -8.164 -9.274 3.773 1.00 0.51 H new ATOM 0 HA LEU A 27 -10.039 -11.287 3.083 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.414 -10.280 2.019 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -8.074 -11.776 1.389 1.00 0.47 H new ATOM 0 HG LEU A 27 -9.742 -9.260 1.464 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -9.023 -8.803 -0.846 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -7.669 -8.684 0.302 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -7.834 -10.122 -0.733 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -10.889 -10.362 -0.418 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -9.770 -11.740 -0.288 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -10.894 -11.378 1.043 1.00 1.35 H new ATOM 599 N GLU B 7 -6.703 -16.308 -1.363 1.00 0.60 N ATOM 600 CA GLU B 7 -5.249 -16.203 -1.300 1.00 0.59 C ATOM 601 C GLU B 7 -4.696 -15.613 -2.591 1.00 0.57 C ATOM 602 O GLU B 7 -3.672 -14.929 -2.586 1.00 0.53 O ATOM 603 CB GLU B 7 -4.626 -17.576 -1.044 1.00 0.75 C ATOM 604 CG GLU B 7 -3.395 -17.531 -0.154 1.00 0.78 C ATOM 605 CD GLU B 7 -2.825 -18.908 0.124 1.00 1.29 C ATOM 606 OE1 GLU B 7 -2.997 -19.804 -0.729 1.00 1.94 O ATOM 607 OE2 GLU B 7 -2.207 -19.090 1.194 1.00 1.93 O ATOM 0 HA GLU B 7 -4.991 -15.539 -0.475 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -5.372 -18.224 -0.585 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -4.357 -18.027 -1.999 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -2.631 -16.915 -0.628 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.651 -17.051 0.790 1.00 0.78 H new ATOM 614 N GLN B 8 -5.386 -15.875 -3.694 1.00 0.64 N ATOM 615 CA GLN B 8 -4.972 -15.362 -4.992 1.00 0.69 C ATOM 616 C GLN B 8 -5.343 -13.891 -5.121 1.00 0.63 C ATOM 617 O GLN B 8 -4.573 -13.084 -5.643 1.00 0.67 O ATOM 618 CB GLN B 8 -5.628 -16.168 -6.113 1.00 0.82 C ATOM 619 CG GLN B 8 -4.807 -16.210 -7.392 1.00 1.18 C ATOM 620 CD GLN B 8 -3.509 -16.976 -7.226 1.00 1.54 C ATOM 621 OE1 GLN B 8 -3.497 -18.099 -6.722 1.00 2.16 O ATOM 622 NE2 GLN B 8 -2.406 -16.370 -7.650 1.00 2.22 N ATOM 0 H GLN B 8 -6.235 -16.440 -3.715 1.00 0.64 H new ATOM 0 HA GLN B 8 -3.890 -15.460 -5.075 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.797 -17.187 -5.766 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -6.606 -15.740 -6.333 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -5.398 -16.671 -8.184 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -4.585 -15.192 -7.711 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -2.462 -15.438 -8.062 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -1.503 -16.836 -7.564 1.00 2.22 H new ATOM 631 N LYS B 9 -6.530 -13.551 -4.633 1.00 0.57 N ATOM 632 CA LYS B 9 -7.014 -12.178 -4.682 1.00 0.58 C ATOM 633 C LYS B 9 -6.116 -11.261 -3.861 1.00 0.50 C ATOM 634 O LYS B 9 -5.866 -10.118 -4.242 1.00 0.59 O ATOM 635 CB LYS B 9 -8.452 -12.101 -4.167 1.00 0.64 C ATOM 636 CG LYS B 9 -9.315 -11.101 -4.917 1.00 1.01 C ATOM 637 CD LYS B 9 -10.791 -11.453 -4.818 1.00 1.26 C ATOM 638 CE LYS B 9 -11.490 -10.626 -3.751 1.00 1.86 C ATOM 639 NZ LYS B 9 -12.939 -10.954 -3.654 1.00 2.37 N ATOM 0 H LYS B 9 -7.176 -14.210 -4.198 1.00 0.57 H new ATOM 0 HA LYS B 9 -6.993 -11.846 -5.720 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -8.908 -13.088 -4.240 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.437 -11.834 -3.110 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -9.150 -10.102 -4.513 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -9.016 -11.075 -5.965 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -11.271 -11.286 -5.782 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -10.899 -12.513 -4.587 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -11.013 -10.800 -2.786 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -11.372 -9.566 -3.978 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -13.379 -10.369 -2.915 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -13.400 -10.764 -4.567 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -13.052 -11.959 -3.412 1.00 2.37 H new ATOM 653 N ILE B 10 -5.631 -11.769 -2.731 1.00 0.41 N ATOM 654 CA ILE B 10 -4.759 -10.987 -1.865 1.00 0.38 C ATOM 655 C ILE B 10 -3.388 -10.793 -2.495 1.00 0.36 C ATOM 656 O ILE B 10 -2.837 -9.695 -2.467 1.00 0.37 O ATOM 657 CB ILE B 10 -4.578 -11.632 -0.480 1.00 0.42 C ATOM 658 CG1 ILE B 10 -4.186 -13.105 -0.600 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.845 -11.481 0.348 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.793 -13.730 0.720 1.00 1.11 C ATOM 0 H ILE B 10 -5.826 -12.713 -2.397 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.249 -10.021 -1.739 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.766 -11.112 0.028 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -5.021 -13.663 -1.023 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.355 -13.197 -1.299 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.699 -11.943 1.324 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -6.071 -10.423 0.478 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.674 -11.969 -0.164 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.527 -14.775 0.563 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.938 -13.196 1.135 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.631 -13.670 1.415 1.00 1.11 H new ATOM 672 N ASP B 11 -2.839 -11.861 -3.071 1.00 0.39 N ATOM 673 CA ASP B 11 -1.531 -11.786 -3.715 1.00 0.47 C ATOM 674 C ASP B 11 -1.495 -10.608 -4.678 1.00 0.48 C ATOM 675 O ASP B 11 -0.469 -9.939 -4.836 1.00 0.52 O ATOM 676 CB ASP B 11 -1.227 -13.087 -4.461 1.00 0.58 C ATOM 677 CG ASP B 11 0.261 -13.338 -4.600 1.00 0.84 C ATOM 678 OD1 ASP B 11 1.019 -12.946 -3.687 1.00 1.51 O ATOM 679 OD2 ASP B 11 0.672 -13.927 -5.622 1.00 1.45 O ATOM 0 H ASP B 11 -3.277 -12.782 -3.105 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.770 -11.642 -2.948 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -1.686 -13.922 -3.932 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -1.681 -13.049 -5.451 1.00 0.58 H new ATOM 684 N ASP B 12 -2.638 -10.344 -5.296 1.00 0.48 N ATOM 685 CA ASP B 12 -2.758 -9.232 -6.225 1.00 0.53 C ATOM 686 C ASP B 12 -2.618 -7.926 -5.462 1.00 0.49 C ATOM 687 O ASP B 12 -1.877 -7.026 -5.863 1.00 0.54 O ATOM 688 CB ASP B 12 -4.104 -9.278 -6.952 1.00 0.60 C ATOM 689 CG ASP B 12 -4.035 -10.069 -8.243 1.00 0.75 C ATOM 690 OD1 ASP B 12 -3.456 -11.176 -8.232 1.00 1.44 O ATOM 691 OD2 ASP B 12 -4.560 -9.582 -9.266 1.00 1.32 O ATOM 0 H ASP B 12 -3.494 -10.885 -5.170 1.00 0.48 H new ATOM 0 HA ASP B 12 -1.968 -9.305 -6.972 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -4.853 -9.722 -6.296 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -4.432 -8.261 -7.169 1.00 0.60 H new ATOM 696 N ILE B 13 -3.319 -7.844 -4.338 1.00 0.43 N ATOM 697 CA ILE B 13 -3.265 -6.667 -3.493 1.00 0.44 C ATOM 698 C ILE B 13 -1.843 -6.443 -2.995 1.00 0.42 C ATOM 699 O ILE B 13 -1.334 -5.330 -3.036 1.00 0.45 O ATOM 700 CB ILE B 13 -4.214 -6.793 -2.286 1.00 0.43 C ATOM 701 CG1 ILE B 13 -5.620 -7.172 -2.759 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.241 -5.495 -1.491 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.653 -7.179 -1.652 1.00 0.50 C ATOM 0 H ILE B 13 -3.932 -8.583 -3.993 1.00 0.43 H new ATOM 0 HA ILE B 13 -3.585 -5.816 -4.094 1.00 0.44 H new ATOM 0 HB ILE B 13 -3.846 -7.582 -1.631 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -5.934 -6.472 -3.533 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.585 -8.160 -3.218 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -4.916 -5.602 -0.642 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.238 -5.268 -1.130 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -4.588 -4.684 -2.131 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.624 -7.456 -2.062 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.363 -7.900 -0.888 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -6.717 -6.186 -1.208 1.00 0.50 H new ATOM 715 N ASP B 14 -1.202 -7.518 -2.537 1.00 0.40 N ATOM 716 CA ASP B 14 0.169 -7.443 -2.040 1.00 0.43 C ATOM 717 C ASP B 14 1.064 -6.694 -3.021 1.00 0.46 C ATOM 718 O ASP B 14 1.992 -5.989 -2.620 1.00 0.48 O ATOM 719 CB ASP B 14 0.724 -8.849 -1.801 1.00 0.44 C ATOM 720 CG ASP B 14 1.672 -8.902 -0.619 1.00 0.51 C ATOM 721 OD1 ASP B 14 1.483 -8.113 0.331 1.00 1.13 O ATOM 722 OD2 ASP B 14 2.604 -9.733 -0.643 1.00 1.32 O ATOM 0 H ASP B 14 -1.612 -8.451 -2.500 1.00 0.40 H new ATOM 0 HA ASP B 14 0.157 -6.897 -1.097 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.103 -9.539 -1.632 1.00 0.44 H new ATOM 0 HB3 ASP B 14 1.245 -9.188 -2.696 1.00 0.44 H new ATOM 727 N HIS B 15 0.774 -6.842 -4.309 1.00 0.47 N ATOM 728 CA HIS B 15 1.545 -6.171 -5.344 1.00 0.52 C ATOM 729 C HIS B 15 1.188 -4.693 -5.397 1.00 0.53 C ATOM 730 O HIS B 15 2.008 -3.856 -5.778 1.00 0.56 O ATOM 731 CB HIS B 15 1.282 -6.819 -6.703 1.00 0.56 C ATOM 732 CG HIS B 15 2.313 -6.484 -7.735 1.00 0.76 C ATOM 733 ND1 HIS B 15 3.439 -5.736 -7.460 1.00 0.92 N ATOM 734 CD2 HIS B 15 2.385 -6.798 -9.051 1.00 1.01 C ATOM 735 CE1 HIS B 15 4.158 -5.605 -8.560 1.00 1.12 C ATOM 736 NE2 HIS B 15 3.541 -6.241 -9.539 1.00 1.19 N ATOM 0 H HIS B 15 0.011 -7.421 -4.659 1.00 0.47 H new ATOM 0 HA HIS B 15 2.604 -6.268 -5.104 1.00 0.52 H new ATOM 0 HB2 HIS B 15 1.242 -7.901 -6.579 1.00 0.56 H new ATOM 0 HB3 HIS B 15 0.303 -6.503 -7.063 1.00 0.56 H new ATOM 0 HD2 HIS B 15 1.667 -7.378 -9.612 1.00 1.01 H new ATOM 0 HE1 HIS B 15 5.092 -5.069 -8.644 1.00 1.12 H new ATOM 0 HE2 HIS B 15 3.870 -6.308 -10.502 1.00 1.19 H new ATOM 745 N GLU B 16 -0.043 -4.378 -5.011 1.00 0.52 N ATOM 746 CA GLU B 16 -0.512 -3.001 -5.015 1.00 0.56 C ATOM 747 C GLU B 16 -0.126 -2.287 -3.725 1.00 0.57 C ATOM 748 O GLU B 16 0.146 -1.089 -3.726 1.00 0.64 O ATOM 749 CB GLU B 16 -2.031 -2.956 -5.203 1.00 0.58 C ATOM 750 CG GLU B 16 -2.544 -3.935 -6.249 1.00 0.59 C ATOM 751 CD GLU B 16 -2.392 -3.408 -7.663 1.00 1.29 C ATOM 752 OE1 GLU B 16 -3.318 -2.722 -8.143 1.00 1.99 O ATOM 753 OE2 GLU B 16 -1.348 -3.684 -8.291 1.00 2.03 O ATOM 0 H GLU B 16 -0.733 -5.058 -4.692 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.034 -2.486 -5.849 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -2.513 -3.170 -4.249 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.324 -1.946 -5.488 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.004 -4.877 -6.156 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -3.595 -4.150 -6.056 1.00 0.59 H new ATOM 760 N ILE B 17 -0.100 -3.035 -2.628 1.00 0.53 N ATOM 761 CA ILE B 17 0.257 -2.481 -1.328 1.00 0.57 C ATOM 762 C ILE B 17 1.705 -2.008 -1.323 1.00 0.57 C ATOM 763 O ILE B 17 2.054 -1.033 -0.658 1.00 0.61 O ATOM 764 CB ILE B 17 0.067 -3.520 -0.206 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.322 -4.152 -0.293 1.00 0.58 C ATOM 766 CG2 ILE B 17 0.274 -2.877 1.157 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.384 -5.556 0.265 1.00 1.06 C ATOM 0 H ILE B 17 -0.323 -4.030 -2.614 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.405 -1.635 -1.145 1.00 0.57 H new ATOM 0 HB ILE B 17 0.813 -4.305 -0.333 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.032 -3.524 0.245 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -1.639 -4.170 -1.336 1.00 0.58 H new ATOM 0 HG21 ILE B 17 0.136 -3.626 1.937 1.00 0.66 H new ATOM 0 HG22 ILE B 17 1.284 -2.471 1.218 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.449 -2.073 1.294 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.399 -5.941 0.170 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -0.699 -6.198 -0.289 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.098 -5.542 1.317 1.00 1.06 H new ATOM 779 N ALA B 18 2.544 -2.714 -2.075 1.00 0.53 N ATOM 780 CA ALA B 18 3.959 -2.382 -2.168 1.00 0.55 C ATOM 781 C ALA B 18 4.191 -1.221 -3.129 1.00 0.55 C ATOM 782 O ALA B 18 5.040 -0.363 -2.887 1.00 0.57 O ATOM 783 CB ALA B 18 4.754 -3.603 -2.609 1.00 0.58 C ATOM 0 H ALA B 18 2.265 -3.523 -2.630 1.00 0.53 H new ATOM 0 HA ALA B 18 4.302 -2.072 -1.181 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.811 -3.344 -2.676 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.622 -4.405 -1.883 1.00 0.58 H new ATOM 0 HB3 ALA B 18 4.400 -3.935 -3.585 1.00 0.58 H new ATOM 789 N ASP B 19 3.432 -1.200 -4.221 1.00 0.55 N ATOM 790 CA ASP B 19 3.556 -0.143 -5.220 1.00 0.57 C ATOM 791 C ASP B 19 3.406 1.236 -4.581 1.00 0.55 C ATOM 792 O ASP B 19 4.163 2.158 -4.885 1.00 0.57 O ATOM 793 CB ASP B 19 2.508 -0.325 -6.318 1.00 0.61 C ATOM 794 CG ASP B 19 3.044 0.022 -7.693 1.00 0.93 C ATOM 795 OD1 ASP B 19 3.880 -0.744 -8.216 1.00 1.57 O ATOM 796 OD2 ASP B 19 2.626 1.061 -8.248 1.00 1.58 O ATOM 0 H ASP B 19 2.725 -1.903 -4.437 1.00 0.55 H new ATOM 0 HA ASP B 19 4.551 -0.211 -5.660 1.00 0.57 H new ATOM 0 HB2 ASP B 19 2.160 -1.358 -6.317 1.00 0.61 H new ATOM 0 HB3 ASP B 19 1.644 0.302 -6.099 1.00 0.61 H new ATOM 801 N LEU B 20 2.425 1.368 -3.695 1.00 0.52 N ATOM 802 CA LEU B 20 2.177 2.634 -3.015 1.00 0.52 C ATOM 803 C LEU B 20 3.308 2.967 -2.049 1.00 0.50 C ATOM 804 O LEU B 20 3.879 4.056 -2.100 1.00 0.50 O ATOM 805 CB LEU B 20 0.847 2.586 -2.262 1.00 0.57 C ATOM 806 CG LEU B 20 -0.324 1.981 -3.041 1.00 0.58 C ATOM 807 CD1 LEU B 20 -1.633 2.239 -2.313 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.380 2.544 -4.453 1.00 0.62 C ATOM 0 H LEU B 20 1.789 0.615 -3.431 1.00 0.52 H new ATOM 0 HA LEU B 20 2.128 3.416 -3.773 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.987 2.012 -1.346 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.579 3.600 -1.965 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.171 0.904 -3.110 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.456 1.803 -2.879 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.594 1.786 -1.322 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -1.789 3.313 -2.215 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.219 2.100 -4.989 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.509 3.625 -4.409 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.548 2.310 -4.975 1.00 0.62 H new ATOM 820 N GLN B 21 3.625 2.025 -1.166 1.00 0.51 N ATOM 821 CA GLN B 21 4.686 2.222 -0.183 1.00 0.52 C ATOM 822 C GLN B 21 5.976 2.692 -0.851 1.00 0.51 C ATOM 823 O GLN B 21 6.711 3.510 -0.296 1.00 0.51 O ATOM 824 CB GLN B 21 4.941 0.927 0.591 1.00 0.56 C ATOM 825 CG GLN B 21 5.190 1.143 2.074 1.00 0.88 C ATOM 826 CD GLN B 21 6.666 1.202 2.416 1.00 1.31 C ATOM 827 OE1 GLN B 21 7.422 0.278 2.116 1.00 1.98 O ATOM 828 NE2 GLN B 21 7.084 2.294 3.045 1.00 1.93 N ATOM 0 H GLN B 21 3.163 1.118 -1.111 1.00 0.51 H new ATOM 0 HA GLN B 21 4.359 2.995 0.512 1.00 0.52 H new ATOM 0 HB2 GLN B 21 4.084 0.265 0.468 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.802 0.418 0.157 1.00 0.56 H new ATOM 0 HG2 GLN B 21 4.711 2.071 2.388 1.00 0.88 H new ATOM 0 HG3 GLN B 21 4.722 0.336 2.638 1.00 0.88 H new ATOM 0 HE21 GLN B 21 6.422 3.035 3.274 1.00 1.93 H new ATOM 0 HE22 GLN B 21 8.067 2.391 3.299 1.00 1.93 H new ATOM 837 N ALA B 22 6.241 2.173 -2.043 1.00 0.52 N ATOM 838 CA ALA B 22 7.439 2.541 -2.787 1.00 0.55 C ATOM 839 C ALA B 22 7.336 3.965 -3.322 1.00 0.54 C ATOM 840 O ALA B 22 8.345 4.646 -3.502 1.00 0.62 O ATOM 841 CB ALA B 22 7.671 1.563 -3.929 1.00 0.60 C ATOM 0 H ALA B 22 5.642 1.496 -2.516 1.00 0.52 H new ATOM 0 HA ALA B 22 8.289 2.496 -2.106 1.00 0.55 H new ATOM 0 HB1 ALA B 22 8.569 1.849 -4.477 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.796 0.558 -3.527 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.814 1.580 -4.603 1.00 0.60 H new ATOM 847 N LYS B 23 6.109 4.410 -3.576 1.00 0.54 N ATOM 848 CA LYS B 23 5.873 5.752 -4.093 1.00 0.55 C ATOM 849 C LYS B 23 6.120 6.808 -3.017 1.00 0.49 C ATOM 850 O LYS B 23 6.594 7.906 -3.308 1.00 0.55 O ATOM 851 CB LYS B 23 4.442 5.870 -4.621 1.00 0.59 C ATOM 852 CG LYS B 23 4.366 6.237 -6.094 1.00 0.69 C ATOM 853 CD LYS B 23 4.142 5.010 -6.964 1.00 0.76 C ATOM 854 CE LYS B 23 2.681 4.865 -7.357 1.00 0.96 C ATOM 855 NZ LYS B 23 2.423 5.366 -8.735 1.00 1.43 N ATOM 0 H LYS B 23 5.263 3.859 -3.432 1.00 0.54 H new ATOM 0 HA LYS B 23 6.573 5.926 -4.910 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.926 4.923 -4.464 1.00 0.59 H new ATOM 0 HB3 LYS B 23 3.910 6.623 -4.040 1.00 0.59 H new ATOM 0 HG2 LYS B 23 3.555 6.949 -6.251 1.00 0.69 H new ATOM 0 HG3 LYS B 23 5.289 6.734 -6.394 1.00 0.69 H new ATOM 0 HD2 LYS B 23 4.756 5.082 -7.862 1.00 0.76 H new ATOM 0 HD3 LYS B 23 4.466 4.118 -6.427 1.00 0.76 H new ATOM 0 HE2 LYS B 23 2.390 3.817 -7.292 1.00 0.96 H new ATOM 0 HE3 LYS B 23 2.059 5.413 -6.649 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 1.415 5.249 -8.964 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 2.676 6.373 -8.791 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 2.997 4.826 -9.414 1.00 1.43 H new ATOM 869 N ARG B 24 5.792 6.470 -1.775 1.00 0.45 N ATOM 870 CA ARG B 24 5.975 7.393 -0.659 1.00 0.47 C ATOM 871 C ARG B 24 7.456 7.622 -0.367 1.00 0.52 C ATOM 872 O ARG B 24 7.889 8.756 -0.166 1.00 0.60 O ATOM 873 CB ARG B 24 5.277 6.854 0.591 1.00 0.55 C ATOM 874 CG ARG B 24 4.004 7.605 0.946 1.00 1.05 C ATOM 875 CD ARG B 24 3.693 7.509 2.432 1.00 1.09 C ATOM 876 NE ARG B 24 3.655 8.823 3.071 1.00 1.29 N ATOM 877 CZ ARG B 24 3.928 9.035 4.357 1.00 1.81 C ATOM 878 NH1 ARG B 24 4.260 8.025 5.151 1.00 2.28 N ATOM 879 NH2 ARG B 24 3.865 10.263 4.851 1.00 2.12 N ATOM 0 H ARG B 24 5.399 5.566 -1.515 1.00 0.45 H new ATOM 0 HA ARG B 24 5.530 8.348 -0.938 1.00 0.47 H new ATOM 0 HB2 ARG B 24 5.038 5.801 0.439 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.967 6.906 1.433 1.00 0.55 H new ATOM 0 HG2 ARG B 24 4.108 8.652 0.662 1.00 1.05 H new ATOM 0 HG3 ARG B 24 3.170 7.200 0.372 1.00 1.05 H new ATOM 0 HD2 ARG B 24 2.733 7.011 2.570 1.00 1.09 H new ATOM 0 HD3 ARG B 24 4.446 6.890 2.920 1.00 1.09 H new ATOM 0 HE ARG B 24 3.404 9.627 2.496 1.00 1.29 H new ATOM 0 HH11 ARG B 24 4.308 7.077 4.778 1.00 2.28 H new ATOM 0 HH12 ARG B 24 4.468 8.197 6.135 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.608 11.043 4.247 1.00 2.12 H new ATOM 0 HH22 ARG B 24 4.074 10.428 5.836 1.00 2.12 H new ATOM 893 N THR B 25 8.224 6.538 -0.336 1.00 0.52 N ATOM 894 CA THR B 25 9.653 6.618 -0.056 1.00 0.60 C ATOM 895 C THR B 25 10.382 7.433 -1.117 1.00 0.61 C ATOM 896 O THR B 25 11.075 8.401 -0.802 1.00 0.67 O ATOM 897 CB THR B 25 10.259 5.219 0.017 1.00 0.64 C ATOM 898 OG1 THR B 25 9.261 4.252 0.293 1.00 0.70 O ATOM 899 CG2 THR B 25 11.334 5.085 1.072 1.00 0.75 C ATOM 0 H THR B 25 7.880 5.592 -0.502 1.00 0.52 H new ATOM 0 HA THR B 25 9.772 7.117 0.906 1.00 0.60 H new ATOM 0 HB THR B 25 10.711 5.051 -0.961 1.00 0.64 H new ATOM 0 HG1 THR B 25 9.670 3.362 0.334 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.721 4.066 1.069 1.00 0.75 H new ATOM 0 HG22 THR B 25 12.144 5.782 0.857 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.913 5.310 2.052 1.00 0.75 H new ATOM 907 N ARG B 26 10.225 7.035 -2.377 1.00 0.61 N ATOM 908 CA ARG B 26 10.875 7.733 -3.482 1.00 0.68 C ATOM 909 C ARG B 26 10.628 9.231 -3.381 1.00 0.64 C ATOM 910 O ARG B 26 11.546 10.041 -3.530 1.00 0.71 O ATOM 911 CB ARG B 26 10.366 7.202 -4.824 1.00 0.72 C ATOM 912 CG ARG B 26 8.871 7.384 -5.024 1.00 0.67 C ATOM 913 CD ARG B 26 8.408 6.782 -6.341 1.00 1.10 C ATOM 914 NE ARG B 26 9.295 7.134 -7.449 1.00 1.56 N ATOM 915 CZ ARG B 26 9.265 8.306 -8.080 1.00 2.14 C ATOM 916 NH1 ARG B 26 8.394 9.240 -7.718 1.00 2.60 N ATOM 917 NH2 ARG B 26 10.108 8.544 -9.076 1.00 2.89 N ATOM 0 H ARG B 26 9.656 6.236 -2.657 1.00 0.61 H new ATOM 0 HA ARG B 26 11.948 7.551 -3.421 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.896 7.709 -5.630 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.608 6.142 -4.901 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.333 6.916 -4.200 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.626 8.446 -5.002 1.00 0.67 H new ATOM 0 HD2 ARG B 26 8.360 5.697 -6.246 1.00 1.10 H new ATOM 0 HD3 ARG B 26 7.398 7.128 -6.562 1.00 1.10 H new ATOM 0 HE ARG B 26 9.977 6.441 -7.757 1.00 1.56 H new ATOM 0 HH11 ARG B 26 7.743 9.062 -6.953 1.00 2.60 H new ATOM 0 HH12 ARG B 26 8.375 10.136 -8.205 1.00 2.60 H new ATOM 0 HH21 ARG B 26 10.779 7.829 -9.358 1.00 2.89 H new ATOM 0 HH22 ARG B 26 10.085 9.442 -9.560 1.00 2.89 H new ATOM 931 N LEU B 27 9.382 9.594 -3.105 1.00 0.57 N ATOM 932 CA LEU B 27 9.017 10.994 -2.963 1.00 0.55 C ATOM 933 C LEU B 27 9.795 11.620 -1.812 1.00 0.56 C ATOM 934 O LEU B 27 10.234 12.767 -1.898 1.00 0.61 O ATOM 935 CB LEU B 27 7.513 11.139 -2.724 1.00 0.51 C ATOM 936 CG LEU B 27 6.692 11.501 -3.965 1.00 0.60 C ATOM 937 CD1 LEU B 27 6.199 10.245 -4.666 1.00 1.38 C ATOM 938 CD2 LEU B 27 5.521 12.396 -3.586 1.00 1.34 C ATOM 0 H LEU B 27 8.611 8.939 -2.976 1.00 0.57 H new ATOM 0 HA LEU B 27 9.269 11.514 -3.888 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.133 10.202 -2.316 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.353 11.905 -1.965 1.00 0.51 H new ATOM 0 HG LEU B 27 7.335 12.048 -4.655 1.00 0.60 H new ATOM 0 HD11 LEU B 27 5.618 10.523 -5.545 1.00 1.38 H new ATOM 0 HD12 LEU B 27 7.053 9.640 -4.972 1.00 1.38 H new ATOM 0 HD13 LEU B 27 5.573 9.670 -3.984 1.00 1.38 H new ATOM 0 HD21 LEU B 27 4.948 12.644 -4.480 1.00 1.34 H new ATOM 0 HD22 LEU B 27 4.879 11.874 -2.876 1.00 1.34 H new ATOM 0 HD23 LEU B 27 5.896 13.312 -3.130 1.00 1.34 H new ATOM 950 N VAL B 28 9.980 10.851 -0.740 1.00 0.57 N ATOM 951 CA VAL B 28 10.722 11.334 0.416 1.00 0.63 C ATOM 952 C VAL B 28 12.163 11.621 0.029 1.00 0.73 C ATOM 953 O VAL B 28 12.719 12.661 0.383 1.00 0.79 O ATOM 954 CB VAL B 28 10.707 10.317 1.571 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.371 10.902 2.809 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.283 9.874 1.879 1.00 0.63 C ATOM 0 H VAL B 28 9.628 9.898 -0.651 1.00 0.57 H new ATOM 0 HA VAL B 28 10.234 12.248 0.755 1.00 0.63 H new ATOM 0 HB VAL B 28 11.276 9.440 1.262 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.350 10.168 3.614 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.405 11.160 2.580 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.834 11.798 3.121 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.295 9.155 2.698 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.686 10.740 2.165 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.847 9.409 0.995 1.00 0.63 H new ATOM 966 N GLN B 29 12.758 10.697 -0.719 1.00 0.80 N ATOM 967 CA GLN B 29 14.133 10.856 -1.177 1.00 0.92 C ATOM 968 C GLN B 29 14.297 12.207 -1.864 1.00 0.94 C ATOM 969 O GLN B 29 15.380 12.792 -1.862 1.00 1.02 O ATOM 970 CB GLN B 29 14.510 9.727 -2.138 1.00 1.05 C ATOM 971 CG GLN B 29 14.395 8.342 -1.523 1.00 1.34 C ATOM 972 CD GLN B 29 15.560 8.011 -0.613 1.00 1.63 C ATOM 973 OE1 GLN B 29 16.690 8.438 -0.850 1.00 2.33 O ATOM 974 NE2 GLN B 29 15.291 7.243 0.438 1.00 1.99 N ATOM 0 H GLN B 29 12.310 9.832 -1.020 1.00 0.80 H new ATOM 0 HA GLN B 29 14.798 10.812 -0.314 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.868 9.780 -3.017 1.00 1.05 H new ATOM 0 HB3 GLN B 29 15.533 9.879 -2.481 1.00 1.05 H new ATOM 0 HG2 GLN B 29 13.466 8.276 -0.957 1.00 1.34 H new ATOM 0 HG3 GLN B 29 14.337 7.599 -2.318 1.00 1.34 H new ATOM 0 HE21 GLN B 29 14.340 6.911 0.597 1.00 1.99 H new ATOM 0 HE22 GLN B 29 16.036 6.986 1.086 1.00 1.99 H new ATOM 983 N GLN B 30 13.202 12.700 -2.438 1.00 0.93 N ATOM 984 CA GLN B 30 13.206 13.988 -3.116 1.00 1.05 C ATOM 985 C GLN B 30 13.181 15.126 -2.101 1.00 1.03 C ATOM 986 O GLN B 30 13.724 16.203 -2.349 1.00 1.16 O ATOM 987 CB GLN B 30 12.004 14.098 -4.057 1.00 1.14 C ATOM 988 CG GLN B 30 12.173 15.153 -5.138 1.00 1.56 C ATOM 989 CD GLN B 30 11.265 14.918 -6.329 1.00 1.85 C ATOM 990 OE1 GLN B 30 10.317 15.668 -6.558 1.00 2.32 O ATOM 991 NE2 GLN B 30 11.552 13.871 -7.095 1.00 2.39 N ATOM 0 H GLN B 30 12.300 12.224 -2.445 1.00 0.93 H new ATOM 0 HA GLN B 30 14.121 14.064 -3.703 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.833 13.130 -4.529 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.114 14.329 -3.471 1.00 1.14 H new ATOM 0 HG2 GLN B 30 11.966 16.136 -4.716 1.00 1.56 H new ATOM 0 HG3 GLN B 30 13.210 15.162 -5.473 1.00 1.56 H new ATOM 0 HE21 GLN B 30 12.348 13.276 -6.867 1.00 2.39 H new ATOM 0 HE22 GLN B 30 10.976 13.663 -7.911 1.00 2.39 H new ATOM 1000 N HIS B 31 12.553 14.882 -0.950 1.00 0.92 N ATOM 1001 CA HIS B 31 12.470 15.894 0.101 1.00 1.01 C ATOM 1002 C HIS B 31 12.699 15.274 1.480 1.00 1.11 C ATOM 1003 O HIS B 31 11.830 15.331 2.350 1.00 1.33 O ATOM 1004 CB HIS B 31 11.116 16.609 0.063 1.00 1.26 C ATOM 1005 CG HIS B 31 9.957 15.729 0.413 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.567 14.664 -0.363 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.097 15.764 1.460 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.518 14.083 0.186 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.213 14.728 1.296 1.00 3.18 N ATOM 0 H HIS B 31 12.097 13.998 -0.724 1.00 0.92 H new ATOM 0 HA HIS B 31 13.256 16.626 -0.082 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.141 17.452 0.754 1.00 1.26 H new ATOM 0 HB3 HIS B 31 10.960 17.019 -0.935 1.00 1.26 H new ATOM 0 HD1 HIS B 31 10.018 14.369 -1.229 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.106 16.475 2.273 1.00 2.73 H new ATOM 0 HE1 HIS B 31 7.996 13.223 -0.207 1.00 2.71 H new