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= -0.218 K(o=-0.22,f=-0.94) USER MOD Single : A 9 LYS NZ :NH3+ -142:sc= -0.284 (180deg=-1.28!) USER MOD Single : A 15 HIS : no HD1:sc= -0.117 X(o=-0.12,f=-0.41) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.0015) USER MOD Single : A 23 LYS NZ :NH3+ 158:sc= -0.0641 (180deg=-0.357) USER MOD Single : A 25 THR OG1 : rot 76:sc= 0.0621 USER MOD Single : B 8 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 HIS : no HD1:sc= -0.102 X(o=-0.1,f=-0.42) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 76:sc= 0.126 USER MOD Single : B 29 GLN : amide:sc= -1.26 K(o=-1.3,f=-3.8!) USER MOD Single : B 30 GLN : amide:sc= -0.233 X(o=-0.23,f=-0.0028) USER MOD Single : B 31 HIS : no HE2:sc= -1.87 K(o=-1.9,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 6.141 16.463 0.866 1.00 0.66 N ATOM 72 CA GLU A 7 5.645 15.759 2.044 1.00 0.63 C ATOM 73 C GLU A 7 4.121 15.717 2.054 1.00 0.59 C ATOM 74 O GLU A 7 3.518 14.839 2.673 1.00 0.56 O ATOM 75 CB GLU A 7 6.157 16.431 3.319 1.00 0.76 C ATOM 76 CG GLU A 7 6.174 15.511 4.528 1.00 0.78 C ATOM 77 CD GLU A 7 7.567 15.017 4.866 1.00 1.41 C ATOM 78 OE1 GLU A 7 8.479 15.859 5.001 1.00 2.15 O ATOM 79 OE2 GLU A 7 7.745 13.787 4.994 1.00 1.96 O ATOM 0 HA GLU A 7 6.017 14.735 2.006 1.00 0.63 H new ATOM 0 HB2 GLU A 7 7.166 16.804 3.143 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.531 17.296 3.540 1.00 0.76 H new ATOM 0 HG2 GLU A 7 5.761 16.039 5.388 1.00 0.78 H new ATOM 0 HG3 GLU A 7 5.525 14.656 4.338 1.00 0.78 H new ATOM 86 N GLN A 8 3.500 16.666 1.363 1.00 0.64 N ATOM 87 CA GLN A 8 2.048 16.727 1.290 1.00 0.64 C ATOM 88 C GLN A 8 1.524 15.704 0.290 1.00 0.58 C ATOM 89 O GLN A 8 0.554 14.991 0.556 1.00 0.60 O ATOM 90 CB GLN A 8 1.595 18.133 0.890 1.00 0.74 C ATOM 91 CG GLN A 8 0.159 18.444 1.283 1.00 1.08 C ATOM 92 CD GLN A 8 -0.049 18.438 2.784 1.00 1.55 C ATOM 93 OE1 GLN A 8 0.874 18.711 3.552 1.00 2.21 O ATOM 94 NE2 GLN A 8 -1.266 18.124 3.213 1.00 2.21 N ATOM 0 H GLN A 8 3.980 17.403 0.846 1.00 0.64 H new ATOM 0 HA GLN A 8 1.642 16.494 2.274 1.00 0.64 H new ATOM 0 HB2 GLN A 8 2.257 18.865 1.354 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.701 18.247 -0.189 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.119 19.420 0.885 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.506 17.712 0.825 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -2.002 17.904 2.542 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -1.464 18.103 4.213 1.00 2.21 H new ATOM 103 N LYS A 9 2.181 15.636 -0.862 1.00 0.56 N ATOM 104 CA LYS A 9 1.795 14.701 -1.909 1.00 0.54 C ATOM 105 C LYS A 9 1.878 13.263 -1.408 1.00 0.47 C ATOM 106 O LYS A 9 1.017 12.437 -1.719 1.00 0.52 O ATOM 107 CB LYS A 9 2.688 14.881 -3.138 1.00 0.59 C ATOM 108 CG LYS A 9 1.926 14.854 -4.453 1.00 0.86 C ATOM 109 CD LYS A 9 2.793 14.335 -5.589 1.00 1.16 C ATOM 110 CE LYS A 9 3.581 15.457 -6.244 1.00 1.65 C ATOM 111 NZ LYS A 9 2.702 16.585 -6.659 1.00 2.42 N ATOM 0 H LYS A 9 2.985 16.219 -1.094 1.00 0.56 H new ATOM 0 HA LYS A 9 0.762 14.910 -2.188 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.219 15.829 -3.055 1.00 0.59 H new ATOM 0 HB3 LYS A 9 3.441 14.093 -3.148 1.00 0.59 H new ATOM 0 HG2 LYS A 9 1.043 14.223 -4.350 1.00 0.86 H new ATOM 0 HG3 LYS A 9 1.574 15.858 -4.692 1.00 0.86 H new ATOM 0 HD2 LYS A 9 3.481 13.580 -5.208 1.00 1.16 H new ATOM 0 HD3 LYS A 9 2.165 13.847 -6.334 1.00 1.16 H new ATOM 0 HE2 LYS A 9 4.337 15.823 -5.549 1.00 1.65 H new ATOM 0 HE3 LYS A 9 4.109 15.069 -7.115 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 3.034 16.968 -7.567 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 1.725 16.244 -6.763 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 2.732 17.333 -5.937 1.00 2.42 H new ATOM 125 N ILE A 10 2.913 12.969 -0.630 1.00 0.42 N ATOM 126 CA ILE A 10 3.093 11.627 -0.094 1.00 0.38 C ATOM 127 C ILE A 10 2.027 11.302 0.941 1.00 0.38 C ATOM 128 O ILE A 10 1.482 10.202 0.947 1.00 0.38 O ATOM 129 CB ILE A 10 4.476 11.427 0.548 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.822 12.584 1.484 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.541 11.267 -0.524 1.00 0.46 C ATOM 132 CD1 ILE A 10 6.013 12.299 2.374 1.00 0.95 C ATOM 0 H ILE A 10 3.635 13.637 -0.358 1.00 0.42 H new ATOM 0 HA ILE A 10 3.006 10.953 -0.946 1.00 0.38 H new ATOM 0 HB ILE A 10 4.443 10.515 1.143 1.00 0.40 H new ATOM 0 HG12 ILE A 10 5.026 13.474 0.889 1.00 0.44 H new ATOM 0 HG13 ILE A 10 3.957 12.809 2.108 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.514 11.126 -0.052 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.308 10.399 -1.141 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.566 12.160 -1.148 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.204 13.161 3.013 1.00 0.95 H new ATOM 0 HD12 ILE A 10 5.804 11.427 2.994 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.890 12.103 1.757 1.00 0.95 H new ATOM 144 N ASP A 11 1.723 12.263 1.812 1.00 0.41 N ATOM 145 CA ASP A 11 0.708 12.060 2.840 1.00 0.46 C ATOM 146 C ASP A 11 -0.548 11.473 2.212 1.00 0.46 C ATOM 147 O ASP A 11 -1.223 10.621 2.798 1.00 0.50 O ATOM 148 CB ASP A 11 0.381 13.381 3.538 1.00 0.54 C ATOM 149 CG ASP A 11 1.183 13.577 4.810 1.00 0.75 C ATOM 150 OD1 ASP A 11 2.313 14.102 4.724 1.00 1.48 O ATOM 151 OD2 ASP A 11 0.682 13.205 5.892 1.00 1.32 O ATOM 0 H ASP A 11 2.163 13.183 1.826 1.00 0.41 H new ATOM 0 HA ASP A 11 1.095 11.364 3.585 1.00 0.46 H new ATOM 0 HB2 ASP A 11 0.579 14.208 2.856 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.683 13.410 3.774 1.00 0.54 H new ATOM 156 N ASP A 12 -0.832 11.915 0.994 1.00 0.46 N ATOM 157 CA ASP A 12 -1.984 11.421 0.258 1.00 0.51 C ATOM 158 C ASP A 12 -1.768 9.956 -0.082 1.00 0.48 C ATOM 159 O ASP A 12 -2.660 9.123 0.082 1.00 0.52 O ATOM 160 CB ASP A 12 -2.198 12.236 -1.019 1.00 0.56 C ATOM 161 CG ASP A 12 -2.951 13.527 -0.761 1.00 0.70 C ATOM 162 OD1 ASP A 12 -4.179 13.465 -0.544 1.00 1.28 O ATOM 163 OD2 ASP A 12 -2.312 14.600 -0.777 1.00 1.41 O ATOM 0 H ASP A 12 -0.280 12.614 0.497 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.875 11.524 0.877 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -1.231 12.466 -1.467 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -2.749 11.635 -1.742 1.00 0.56 H new ATOM 168 N ILE A 13 -0.559 9.649 -0.535 1.00 0.43 N ATOM 169 CA ILE A 13 -0.199 8.284 -0.878 1.00 0.44 C ATOM 170 C ILE A 13 -0.298 7.389 0.348 1.00 0.44 C ATOM 171 O ILE A 13 -0.904 6.327 0.300 1.00 0.47 O ATOM 172 CB ILE A 13 1.231 8.197 -1.449 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.453 9.284 -2.506 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.483 6.814 -2.036 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.780 9.171 -3.226 1.00 0.47 C ATOM 0 H ILE A 13 0.188 10.330 -0.673 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.899 7.948 -1.643 1.00 0.44 H new ATOM 0 HB ILE A 13 1.941 8.360 -0.638 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.647 9.236 -3.238 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.391 10.261 -2.028 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.496 6.767 -2.435 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.365 6.061 -1.257 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.768 6.623 -2.837 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.866 9.974 -3.959 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.593 9.250 -2.505 1.00 0.47 H new ATOM 0 HD13 ILE A 13 2.837 8.208 -3.734 1.00 0.47 H new ATOM 187 N ASP A 14 0.297 7.835 1.453 1.00 0.43 N ATOM 188 CA ASP A 14 0.272 7.078 2.701 1.00 0.47 C ATOM 189 C ASP A 14 -1.139 6.599 3.025 1.00 0.51 C ATOM 190 O ASP A 14 -1.323 5.540 3.625 1.00 0.55 O ATOM 191 CB ASP A 14 0.805 7.934 3.851 1.00 0.49 C ATOM 192 CG ASP A 14 1.411 7.097 4.961 1.00 0.61 C ATOM 193 OD1 ASP A 14 2.098 6.102 4.646 1.00 1.26 O ATOM 194 OD2 ASP A 14 1.202 7.438 6.144 1.00 1.29 O ATOM 0 H ASP A 14 0.803 8.719 1.508 1.00 0.43 H new ATOM 0 HA ASP A 14 0.912 6.204 2.576 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.557 8.625 3.468 1.00 0.49 H new ATOM 0 HB3 ASP A 14 -0.006 8.539 4.257 1.00 0.49 H new ATOM 199 N HIS A 15 -2.132 7.383 2.619 1.00 0.51 N ATOM 200 CA HIS A 15 -3.522 7.030 2.864 1.00 0.56 C ATOM 201 C HIS A 15 -3.977 5.950 1.890 1.00 0.57 C ATOM 202 O HIS A 15 -4.855 5.145 2.201 1.00 0.62 O ATOM 203 CB HIS A 15 -4.417 8.261 2.729 1.00 0.59 C ATOM 204 CG HIS A 15 -5.756 8.102 3.380 1.00 0.73 C ATOM 205 ND1 HIS A 15 -6.013 7.161 4.356 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.919 8.771 3.193 1.00 0.98 C ATOM 207 CE1 HIS A 15 -7.273 7.257 4.738 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.844 8.227 4.048 1.00 1.11 N ATOM 0 H HIS A 15 -1.999 8.263 2.121 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.603 6.645 3.880 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.909 9.120 3.168 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.560 8.482 1.671 1.00 0.59 H new ATOM 0 HD2 HIS A 15 -7.087 9.582 2.500 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.755 6.646 5.487 1.00 1.04 H new ATOM 0 HE2 HIS A 15 -8.816 8.524 4.136 1.00 1.11 H new ATOM 217 N GLU A 16 -3.369 5.940 0.709 1.00 0.54 N ATOM 218 CA GLU A 16 -3.708 4.962 -0.314 1.00 0.57 C ATOM 219 C GLU A 16 -2.926 3.669 -0.115 1.00 0.57 C ATOM 220 O GLU A 16 -3.438 2.578 -0.362 1.00 0.63 O ATOM 221 CB GLU A 16 -3.426 5.533 -1.706 1.00 0.56 C ATOM 222 CG GLU A 16 -3.883 6.973 -1.875 1.00 0.57 C ATOM 223 CD GLU A 16 -5.357 7.082 -2.207 1.00 1.30 C ATOM 224 OE1 GLU A 16 -6.110 6.139 -1.885 1.00 2.07 O ATOM 225 OE2 GLU A 16 -5.760 8.110 -2.790 1.00 1.99 O ATOM 0 H GLU A 16 -2.639 6.599 0.438 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.771 4.737 -0.227 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.356 5.474 -1.904 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.923 4.913 -2.452 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -3.679 7.525 -0.957 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.300 7.445 -2.666 1.00 0.57 H new ATOM 232 N ILE A 17 -1.685 3.801 0.337 1.00 0.54 N ATOM 233 CA ILE A 17 -0.824 2.651 0.576 1.00 0.57 C ATOM 234 C ILE A 17 -1.399 1.770 1.679 1.00 0.59 C ATOM 235 O ILE A 17 -1.264 0.546 1.651 1.00 0.62 O ATOM 236 CB ILE A 17 0.601 3.088 0.976 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.126 4.155 0.014 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.538 1.890 1.002 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.126 5.097 0.646 1.00 0.94 C ATOM 0 H ILE A 17 -1.251 4.700 0.546 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.773 2.088 -0.356 1.00 0.57 H new ATOM 0 HB ILE A 17 0.560 3.517 1.977 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.591 3.665 -0.841 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.285 4.734 -0.368 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.538 2.217 1.286 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.175 1.160 1.726 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.573 1.434 0.013 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.456 5.827 -0.093 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.659 5.615 1.484 1.00 0.94 H new ATOM 0 HD13 ILE A 17 2.985 4.529 1.004 1.00 0.94 H new ATOM 251 N ALA A 18 -2.043 2.409 2.650 1.00 0.58 N ATOM 252 CA ALA A 18 -2.646 1.699 3.772 1.00 0.61 C ATOM 253 C ALA A 18 -3.989 1.093 3.383 1.00 0.62 C ATOM 254 O ALA A 18 -4.339 0.000 3.828 1.00 0.66 O ATOM 255 CB ALA A 18 -2.812 2.638 4.958 1.00 0.65 C ATOM 0 H ALA A 18 -2.161 3.422 2.682 1.00 0.58 H new ATOM 0 HA ALA A 18 -1.980 0.884 4.055 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.263 2.097 5.790 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -1.836 3.019 5.260 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.456 3.471 4.675 1.00 0.65 H new ATOM 261 N ASP A 19 -4.739 1.809 2.551 1.00 0.61 N ATOM 262 CA ASP A 19 -6.047 1.340 2.102 1.00 0.64 C ATOM 263 C ASP A 19 -5.949 -0.059 1.500 1.00 0.61 C ATOM 264 O ASP A 19 -6.791 -0.918 1.759 1.00 0.66 O ATOM 265 CB ASP A 19 -6.636 2.310 1.078 1.00 0.66 C ATOM 266 CG ASP A 19 -7.522 3.360 1.718 1.00 1.09 C ATOM 267 OD1 ASP A 19 -7.049 4.051 2.645 1.00 1.79 O ATOM 268 OD2 ASP A 19 -8.689 3.493 1.293 1.00 1.64 O ATOM 0 H ASP A 19 -4.464 2.716 2.174 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.706 1.295 2.969 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -5.826 2.802 0.540 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -7.214 1.750 0.342 1.00 0.66 H new ATOM 273 N LEU A 20 -4.915 -0.279 0.696 1.00 0.56 N ATOM 274 CA LEU A 20 -4.706 -1.572 0.058 1.00 0.54 C ATOM 275 C LEU A 20 -4.275 -2.618 1.079 1.00 0.52 C ATOM 276 O LEU A 20 -4.845 -3.707 1.145 1.00 0.50 O ATOM 277 CB LEU A 20 -3.659 -1.459 -1.050 1.00 0.58 C ATOM 278 CG LEU A 20 -3.778 -0.215 -1.931 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.860 -0.330 -3.136 1.00 0.63 C ATOM 280 CD2 LEU A 20 -5.217 -0.001 -2.377 1.00 0.62 C ATOM 0 H LEU A 20 -4.209 0.422 0.471 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.652 -1.888 -0.382 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.669 -1.469 -0.595 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.728 -2.343 -1.685 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.473 0.650 -1.342 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -2.956 0.563 -3.753 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.828 -0.429 -2.799 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -3.136 -1.207 -3.721 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -5.275 0.890 -3.002 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.554 -0.867 -2.947 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.854 0.128 -1.502 1.00 0.62 H new ATOM 292 N GLN A 21 -3.264 -2.282 1.875 1.00 0.54 N ATOM 293 CA GLN A 21 -2.755 -3.193 2.894 1.00 0.55 C ATOM 294 C GLN A 21 -3.880 -3.682 3.800 1.00 0.53 C ATOM 295 O GLN A 21 -3.929 -4.855 4.170 1.00 0.53 O ATOM 296 CB GLN A 21 -1.673 -2.507 3.730 1.00 0.60 C ATOM 297 CG GLN A 21 -0.657 -3.471 4.320 1.00 0.87 C ATOM 298 CD GLN A 21 -0.009 -2.934 5.581 1.00 1.25 C ATOM 299 OE1 GLN A 21 0.446 -1.791 5.621 1.00 1.99 O ATOM 300 NE2 GLN A 21 0.035 -3.759 6.621 1.00 1.74 N ATOM 0 H GLN A 21 -2.781 -1.385 1.833 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.320 -4.055 2.388 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -1.152 -1.779 3.108 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -2.148 -1.953 4.539 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -1.147 -4.419 4.543 1.00 0.87 H new ATOM 0 HG3 GLN A 21 0.115 -3.678 3.579 1.00 0.87 H new ATOM 0 HE21 GLN A 21 -0.355 -4.698 6.544 1.00 1.74 H new ATOM 0 HE22 GLN A 21 0.458 -3.453 7.497 1.00 1.74 H new ATOM 309 N ALA A 22 -4.786 -2.775 4.145 1.00 0.55 N ATOM 310 CA ALA A 22 -5.916 -3.112 5.002 1.00 0.57 C ATOM 311 C ALA A 22 -6.858 -4.082 4.301 1.00 0.55 C ATOM 312 O ALA A 22 -7.492 -4.921 4.940 1.00 0.65 O ATOM 313 CB ALA A 22 -6.662 -1.851 5.413 1.00 0.65 C ATOM 0 H ALA A 22 -4.760 -1.801 3.844 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.532 -3.599 5.898 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.503 -2.118 6.053 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -5.987 -1.190 5.958 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -7.030 -1.340 4.523 1.00 0.65 H new ATOM 319 N LYS A 23 -6.943 -3.962 2.979 1.00 0.53 N ATOM 320 CA LYS A 23 -7.805 -4.830 2.186 1.00 0.55 C ATOM 321 C LYS A 23 -7.234 -6.243 2.116 1.00 0.50 C ATOM 322 O LYS A 23 -7.980 -7.221 2.064 1.00 0.57 O ATOM 323 CB LYS A 23 -7.977 -4.265 0.775 1.00 0.61 C ATOM 324 CG LYS A 23 -9.065 -3.208 0.671 1.00 0.70 C ATOM 325 CD LYS A 23 -8.722 -2.156 -0.370 1.00 0.79 C ATOM 326 CE LYS A 23 -9.175 -2.578 -1.759 1.00 0.96 C ATOM 327 NZ LYS A 23 -10.659 -2.582 -1.882 1.00 1.53 N ATOM 0 H LYS A 23 -6.425 -3.272 2.435 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.780 -4.874 2.671 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -7.031 -3.834 0.447 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -8.209 -5.082 0.091 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -10.011 -3.683 0.412 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -9.203 -2.730 1.641 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -9.195 -1.211 -0.103 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -7.646 -1.984 -0.374 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -8.751 -1.901 -2.500 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -8.790 -3.574 -1.980 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -10.924 -2.503 -2.884 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -11.037 -3.469 -1.492 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -11.053 -1.777 -1.355 1.00 1.53 H new ATOM 341 N ARG A 24 -5.908 -6.342 2.116 1.00 0.46 N ATOM 342 CA ARG A 24 -5.242 -7.637 2.051 1.00 0.50 C ATOM 343 C ARG A 24 -5.336 -8.368 3.386 1.00 0.52 C ATOM 344 O ARG A 24 -5.597 -9.570 3.428 1.00 0.60 O ATOM 345 CB ARG A 24 -3.777 -7.464 1.656 1.00 0.61 C ATOM 346 CG ARG A 24 -3.227 -8.661 0.904 1.00 1.15 C ATOM 347 CD ARG A 24 -1.712 -8.715 0.951 1.00 1.41 C ATOM 348 NE ARG A 24 -1.203 -9.934 0.330 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.018 -10.471 0.602 1.00 2.38 C ATOM 350 NH1 ARG A 24 0.799 -9.891 1.472 1.00 2.89 N ATOM 351 NH2 ARG A 24 0.351 -11.591 -0.003 1.00 2.74 N ATOM 0 H ARG A 24 -5.276 -5.543 2.160 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.747 -8.236 1.293 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.675 -6.573 1.036 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -3.180 -7.298 2.553 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -3.636 -9.577 1.331 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.556 -8.619 -0.134 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -1.299 -7.845 0.440 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -1.377 -8.665 1.987 1.00 1.41 H new ATOM 0 HE ARG A 24 -1.794 -10.403 -0.356 1.00 1.70 H new ATOM 0 HH11 ARG A 24 0.519 -9.027 1.937 1.00 2.89 H new ATOM 0 HH12 ARG A 24 1.707 -10.309 1.676 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -0.274 -12.038 -0.675 1.00 2.74 H new ATOM 0 HH22 ARG A 24 1.260 -12.006 0.203 1.00 2.74 H new ATOM 365 N THR A 25 -5.120 -7.636 4.476 1.00 0.53 N ATOM 366 CA THR A 25 -5.182 -8.221 5.811 1.00 0.60 C ATOM 367 C THR A 25 -6.561 -8.806 6.082 1.00 0.59 C ATOM 368 O THR A 25 -6.690 -9.977 6.439 1.00 0.67 O ATOM 369 CB THR A 25 -4.855 -7.168 6.866 1.00 0.66 C ATOM 370 OG1 THR A 25 -4.097 -6.111 6.306 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.077 -7.720 8.042 1.00 0.81 C ATOM 0 H THR A 25 -4.901 -6.640 4.461 1.00 0.53 H new ATOM 0 HA THR A 25 -4.446 -9.023 5.863 1.00 0.60 H new ATOM 0 HB THR A 25 -5.821 -6.812 7.225 1.00 0.66 H new ATOM 0 HG1 THR A 25 -4.683 -5.537 5.769 1.00 0.77 H new ATOM 0 HG21 THR A 25 -3.878 -6.919 8.754 1.00 0.81 H new ATOM 0 HG22 THR A 25 -4.660 -8.502 8.529 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.133 -8.136 7.691 1.00 0.81 H new ATOM 379 N ARG A 26 -7.592 -7.984 5.904 1.00 0.56 N ATOM 380 CA ARG A 26 -8.964 -8.423 6.126 1.00 0.61 C ATOM 381 C ARG A 26 -9.224 -9.728 5.386 1.00 0.58 C ATOM 382 O ARG A 26 -9.821 -10.660 5.930 1.00 0.65 O ATOM 383 CB ARG A 26 -9.950 -7.347 5.664 1.00 0.64 C ATOM 384 CG ARG A 26 -9.807 -6.978 4.197 1.00 0.59 C ATOM 385 CD ARG A 26 -10.833 -5.937 3.782 1.00 1.02 C ATOM 386 NE ARG A 26 -10.812 -4.767 4.656 1.00 1.36 N ATOM 387 CZ ARG A 26 -11.703 -3.780 4.596 1.00 1.88 C ATOM 388 NH1 ARG A 26 -12.688 -3.818 3.706 1.00 2.38 N ATOM 389 NH2 ARG A 26 -11.611 -2.752 5.430 1.00 2.54 N ATOM 0 H ARG A 26 -7.502 -7.012 5.607 1.00 0.56 H new ATOM 0 HA ARG A 26 -9.108 -8.590 7.194 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -10.967 -7.697 5.844 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -9.808 -6.452 6.270 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -8.803 -6.595 4.013 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -9.924 -7.871 3.583 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -10.639 -5.626 2.756 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -11.828 -6.383 3.797 1.00 1.02 H new ATOM 0 HE ARG A 26 -10.071 -4.702 5.354 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -12.765 -4.607 3.064 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -13.368 -3.059 3.665 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -10.858 -2.718 6.117 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -12.294 -1.995 5.384 1.00 2.54 H new ATOM 403 N LEU A 27 -8.752 -9.795 4.147 1.00 0.51 N ATOM 404 CA LEU A 27 -8.913 -10.992 3.337 1.00 0.51 C ATOM 405 C LEU A 27 -8.197 -12.164 3.996 1.00 0.53 C ATOM 406 O LEU A 27 -8.696 -13.289 3.996 1.00 0.59 O ATOM 407 CB LEU A 27 -8.362 -10.765 1.928 1.00 0.47 C ATOM 408 CG LEU A 27 -9.365 -10.192 0.924 1.00 0.66 C ATOM 409 CD1 LEU A 27 -8.736 -10.083 -0.455 1.00 1.31 C ATOM 410 CD2 LEU A 27 -10.618 -11.053 0.875 1.00 1.35 C ATOM 0 H LEU A 27 -8.255 -9.034 3.683 1.00 0.51 H new ATOM 0 HA LEU A 27 -9.976 -11.220 3.260 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.509 -10.089 1.992 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -7.988 -11.714 1.543 1.00 0.47 H new ATOM 0 HG LEU A 27 -9.648 -9.191 1.251 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -9.464 -9.674 -1.156 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -7.868 -9.425 -0.408 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -8.424 -11.072 -0.792 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -11.321 -10.632 0.156 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -10.352 -12.066 0.572 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -11.080 -11.079 1.862 1.00 1.35 H new ATOM 599 N GLU B 7 -6.432 -16.319 -1.019 1.00 0.60 N ATOM 600 CA GLU B 7 -4.991 -16.096 -1.044 1.00 0.59 C ATOM 601 C GLU B 7 -4.552 -15.555 -2.400 1.00 0.57 C ATOM 602 O GLU B 7 -3.562 -14.830 -2.501 1.00 0.53 O ATOM 603 CB GLU B 7 -4.249 -17.399 -0.734 1.00 0.75 C ATOM 604 CG GLU B 7 -3.181 -17.250 0.338 1.00 0.78 C ATOM 605 CD GLU B 7 -2.199 -18.405 0.347 1.00 1.29 C ATOM 606 OE1 GLU B 7 -2.534 -19.465 0.916 1.00 1.94 O ATOM 607 OE2 GLU B 7 -1.095 -18.249 -0.216 1.00 1.93 O ATOM 0 HA GLU B 7 -4.746 -15.357 -0.281 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -4.970 -18.151 -0.415 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -3.785 -17.770 -1.648 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -2.639 -16.318 0.178 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.659 -17.177 1.315 1.00 0.78 H new ATOM 614 N GLN B 8 -5.301 -15.904 -3.439 1.00 0.64 N ATOM 615 CA GLN B 8 -4.997 -15.446 -4.787 1.00 0.69 C ATOM 616 C GLN B 8 -5.422 -13.993 -4.958 1.00 0.63 C ATOM 617 O GLN B 8 -4.699 -13.184 -5.540 1.00 0.67 O ATOM 618 CB GLN B 8 -5.707 -16.326 -5.817 1.00 0.82 C ATOM 619 CG GLN B 8 -4.934 -16.484 -7.116 1.00 1.18 C ATOM 620 CD GLN B 8 -5.760 -17.127 -8.212 1.00 1.54 C ATOM 621 OE1 GLN B 8 -6.693 -17.883 -7.940 1.00 2.16 O ATOM 622 NE2 GLN B 8 -5.421 -16.830 -9.461 1.00 2.22 N ATOM 0 H GLN B 8 -6.124 -16.503 -3.373 1.00 0.64 H new ATOM 0 HA GLN B 8 -3.921 -15.518 -4.946 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.879 -17.311 -5.384 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -6.685 -15.898 -6.036 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -4.591 -15.505 -7.452 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -4.045 -17.088 -6.934 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -4.641 -16.198 -9.641 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -5.941 -17.233 -10.240 1.00 2.22 H new ATOM 631 N LYS B 9 -6.600 -13.673 -4.438 1.00 0.57 N ATOM 632 CA LYS B 9 -7.132 -12.319 -4.523 1.00 0.58 C ATOM 633 C LYS B 9 -6.225 -11.335 -3.796 1.00 0.50 C ATOM 634 O LYS B 9 -5.988 -10.225 -4.275 1.00 0.59 O ATOM 635 CB LYS B 9 -8.542 -12.264 -3.933 1.00 0.64 C ATOM 636 CG LYS B 9 -9.612 -12.817 -4.862 1.00 1.01 C ATOM 637 CD LYS B 9 -11.004 -12.370 -4.441 1.00 1.26 C ATOM 638 CE LYS B 9 -11.844 -13.541 -3.954 1.00 1.86 C ATOM 639 NZ LYS B 9 -11.897 -13.606 -2.468 1.00 2.37 N ATOM 0 H LYS B 9 -7.206 -14.334 -3.952 1.00 0.57 H new ATOM 0 HA LYS B 9 -7.176 -12.037 -5.575 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -8.558 -12.825 -2.999 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.784 -11.230 -3.688 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -9.416 -12.486 -5.882 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -9.564 -13.906 -4.866 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -10.924 -11.625 -3.650 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -11.502 -11.889 -5.282 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -12.856 -13.451 -4.350 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -11.430 -14.471 -4.344 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -12.479 -14.417 -2.177 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -10.934 -13.717 -2.091 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -12.315 -12.729 -2.097 1.00 2.37 H new ATOM 653 N ILE B 10 -5.717 -11.745 -2.639 1.00 0.41 N ATOM 654 CA ILE B 10 -4.836 -10.886 -1.858 1.00 0.38 C ATOM 655 C ILE B 10 -3.498 -10.695 -2.554 1.00 0.36 C ATOM 656 O ILE B 10 -2.975 -9.583 -2.604 1.00 0.37 O ATOM 657 CB ILE B 10 -4.581 -11.434 -0.444 1.00 0.42 C ATOM 658 CG1 ILE B 10 -4.198 -12.914 -0.483 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.800 -11.217 0.439 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.686 -13.434 0.843 1.00 1.11 C ATOM 0 H ILE B 10 -5.898 -12.659 -2.224 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.351 -9.929 -1.771 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.741 -10.885 -0.017 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -5.067 -13.499 -0.784 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.433 -13.064 -1.245 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.602 -11.611 1.436 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -6.015 -10.151 0.506 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.658 -11.734 0.009 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.432 -14.490 0.746 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.799 -12.873 1.136 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.458 -13.315 1.603 1.00 1.11 H new ATOM 672 N ASP B 11 -2.946 -11.776 -3.100 1.00 0.39 N ATOM 673 CA ASP B 11 -1.668 -11.701 -3.800 1.00 0.47 C ATOM 674 C ASP B 11 -1.694 -10.550 -4.795 1.00 0.48 C ATOM 675 O ASP B 11 -0.697 -9.848 -4.994 1.00 0.52 O ATOM 676 CB ASP B 11 -1.374 -13.016 -4.525 1.00 0.58 C ATOM 677 CG ASP B 11 0.110 -13.242 -4.737 1.00 0.84 C ATOM 678 OD1 ASP B 11 0.911 -12.707 -3.940 1.00 1.45 O ATOM 679 OD2 ASP B 11 0.472 -13.953 -5.698 1.00 1.51 O ATOM 0 H ASP B 11 -3.361 -12.707 -3.071 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.878 -11.527 -3.070 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -1.786 -13.845 -3.949 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -1.880 -13.016 -5.490 1.00 0.58 H new ATOM 684 N ASP B 12 -2.862 -10.343 -5.389 1.00 0.48 N ATOM 685 CA ASP B 12 -3.046 -9.257 -6.340 1.00 0.53 C ATOM 686 C ASP B 12 -2.919 -7.930 -5.613 1.00 0.49 C ATOM 687 O ASP B 12 -2.253 -7.005 -6.082 1.00 0.54 O ATOM 688 CB ASP B 12 -4.414 -9.362 -7.017 1.00 0.60 C ATOM 689 CG ASP B 12 -4.378 -10.222 -8.266 1.00 0.75 C ATOM 690 OD1 ASP B 12 -3.971 -9.707 -9.329 1.00 1.44 O ATOM 691 OD2 ASP B 12 -4.756 -11.409 -8.180 1.00 1.32 O ATOM 0 H ASP B 12 -3.694 -10.912 -5.229 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.280 -9.323 -7.113 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -5.134 -9.779 -6.313 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -4.765 -8.363 -7.277 1.00 0.60 H new ATOM 696 N ILE B 13 -3.547 -7.857 -4.446 1.00 0.43 N ATOM 697 CA ILE B 13 -3.494 -6.660 -3.626 1.00 0.44 C ATOM 698 C ILE B 13 -2.060 -6.372 -3.207 1.00 0.42 C ATOM 699 O ILE B 13 -1.582 -5.253 -3.342 1.00 0.45 O ATOM 700 CB ILE B 13 -4.370 -6.796 -2.365 1.00 0.43 C ATOM 701 CG1 ILE B 13 -5.759 -7.327 -2.734 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.478 -5.456 -1.649 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.725 -7.363 -1.568 1.00 0.50 C ATOM 0 H ILE B 13 -4.100 -8.616 -4.048 1.00 0.43 H new ATOM 0 HA ILE B 13 -3.878 -5.837 -4.228 1.00 0.44 H new ATOM 0 HB ILE B 13 -3.900 -7.510 -1.689 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.179 -6.704 -3.523 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.658 -8.333 -3.142 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -5.100 -5.567 -0.760 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.484 -5.119 -1.356 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -4.928 -4.722 -2.317 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.687 -7.750 -1.904 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.327 -8.010 -0.786 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -6.857 -6.355 -1.173 1.00 0.50 H new ATOM 715 N ASP B 14 -1.376 -7.400 -2.707 1.00 0.40 N ATOM 716 CA ASP B 14 0.011 -7.264 -2.271 1.00 0.43 C ATOM 717 C ASP B 14 0.846 -6.535 -3.318 1.00 0.46 C ATOM 718 O ASP B 14 1.791 -5.818 -2.985 1.00 0.48 O ATOM 719 CB ASP B 14 0.616 -8.641 -1.995 1.00 0.44 C ATOM 720 CG ASP B 14 1.710 -8.593 -0.946 1.00 0.51 C ATOM 721 OD1 ASP B 14 1.563 -7.828 0.030 1.00 1.13 O ATOM 722 OD2 ASP B 14 2.714 -9.320 -1.102 1.00 1.32 O ATOM 0 H ASP B 14 -1.762 -8.338 -2.594 1.00 0.40 H new ATOM 0 HA ASP B 14 0.018 -6.676 -1.353 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.170 -9.320 -1.665 1.00 0.44 H new ATOM 0 HB3 ASP B 14 1.022 -9.048 -2.921 1.00 0.44 H new ATOM 727 N HIS B 15 0.488 -6.717 -4.584 1.00 0.47 N ATOM 728 CA HIS B 15 1.202 -6.070 -5.675 1.00 0.52 C ATOM 729 C HIS B 15 0.806 -4.603 -5.776 1.00 0.53 C ATOM 730 O HIS B 15 1.598 -3.761 -6.199 1.00 0.56 O ATOM 731 CB HIS B 15 0.910 -6.781 -6.996 1.00 0.56 C ATOM 732 CG HIS B 15 2.053 -6.742 -7.960 1.00 0.76 C ATOM 733 ND1 HIS B 15 3.191 -5.992 -7.748 1.00 0.92 N ATOM 734 CD2 HIS B 15 2.234 -7.369 -9.148 1.00 1.01 C ATOM 735 CE1 HIS B 15 4.021 -6.158 -8.763 1.00 1.12 C ATOM 736 NE2 HIS B 15 3.464 -6.988 -9.624 1.00 1.19 N ATOM 0 H HIS B 15 -0.291 -7.306 -4.878 1.00 0.47 H new ATOM 0 HA HIS B 15 2.271 -6.131 -5.469 1.00 0.52 H new ATOM 0 HB2 HIS B 15 0.653 -7.820 -6.791 1.00 0.56 H new ATOM 0 HB3 HIS B 15 0.037 -6.323 -7.461 1.00 0.56 H new ATOM 0 HD2 HIS B 15 1.540 -8.042 -9.630 1.00 1.01 H new ATOM 0 HE1 HIS B 15 4.990 -5.693 -8.869 1.00 1.12 H new ATOM 0 HE2 HIS B 15 3.880 -7.297 -10.502 1.00 1.19 H new ATOM 745 N GLU B 16 -0.429 -4.307 -5.386 1.00 0.52 N ATOM 746 CA GLU B 16 -0.936 -2.944 -5.432 1.00 0.56 C ATOM 747 C GLU B 16 -0.539 -2.168 -4.181 1.00 0.57 C ATOM 748 O GLU B 16 -0.296 -0.963 -4.237 1.00 0.64 O ATOM 749 CB GLU B 16 -2.459 -2.951 -5.581 1.00 0.58 C ATOM 750 CG GLU B 16 -2.966 -3.973 -6.587 1.00 0.59 C ATOM 751 CD GLU B 16 -2.904 -3.466 -8.014 1.00 1.29 C ATOM 752 OE1 GLU B 16 -3.180 -2.268 -8.231 1.00 1.99 O ATOM 753 OE2 GLU B 16 -2.578 -4.268 -8.915 1.00 2.03 O ATOM 0 H GLU B 16 -1.096 -4.994 -5.035 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.493 -2.449 -6.296 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -2.910 -3.154 -4.610 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.791 -1.958 -5.885 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.374 -4.885 -6.503 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -3.995 -4.237 -6.344 1.00 0.59 H new ATOM 760 N ILE B 17 -0.474 -2.869 -3.056 1.00 0.53 N ATOM 761 CA ILE B 17 -0.106 -2.257 -1.785 1.00 0.57 C ATOM 762 C ILE B 17 1.330 -1.744 -1.832 1.00 0.57 C ATOM 763 O ILE B 17 1.651 -0.704 -1.257 1.00 0.61 O ATOM 764 CB ILE B 17 -0.239 -3.260 -0.620 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.604 -3.951 -0.664 1.00 0.58 C ATOM 766 CG2 ILE B 17 -0.041 -2.555 0.715 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.601 -5.329 -0.041 1.00 1.06 C ATOM 0 H ILE B 17 -0.673 -3.868 -2.998 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.790 -1.425 -1.618 1.00 0.57 H new ATOM 0 HB ILE B 17 0.536 -4.019 -0.727 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.335 -3.329 -0.147 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -1.929 -4.030 -1.701 1.00 0.58 H new ATOM 0 HG21 ILE B 17 -0.138 -3.277 1.526 1.00 0.66 H new ATOM 0 HG22 ILE B 17 0.952 -2.106 0.746 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.795 -1.776 0.831 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.600 -5.760 -0.107 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -0.895 -5.967 -0.572 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.306 -5.254 1.006 1.00 1.06 H new ATOM 779 N ALA B 18 2.186 -2.490 -2.522 1.00 0.53 N ATOM 780 CA ALA B 18 3.592 -2.127 -2.652 1.00 0.55 C ATOM 781 C ALA B 18 3.785 -1.017 -3.678 1.00 0.55 C ATOM 782 O ALA B 18 4.633 -0.141 -3.507 1.00 0.57 O ATOM 783 CB ALA B 18 4.414 -3.350 -3.034 1.00 0.58 C ATOM 0 H ALA B 18 1.929 -3.353 -3.001 1.00 0.53 H new ATOM 0 HA ALA B 18 3.936 -1.753 -1.688 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.463 -3.068 -3.129 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.311 -4.113 -2.262 1.00 0.58 H new ATOM 0 HB3 ALA B 18 4.057 -3.746 -3.985 1.00 0.58 H new ATOM 789 N ASP B 19 2.994 -1.058 -4.746 1.00 0.55 N ATOM 790 CA ASP B 19 3.082 -0.053 -5.802 1.00 0.57 C ATOM 791 C ASP B 19 2.958 1.355 -5.225 1.00 0.55 C ATOM 792 O ASP B 19 3.707 2.259 -5.600 1.00 0.57 O ATOM 793 CB ASP B 19 1.991 -0.287 -6.849 1.00 0.61 C ATOM 794 CG ASP B 19 2.506 -0.131 -8.265 1.00 0.93 C ATOM 795 OD1 ASP B 19 3.093 0.929 -8.571 1.00 1.57 O ATOM 796 OD2 ASP B 19 2.323 -1.068 -9.071 1.00 1.58 O ATOM 0 H ASP B 19 2.286 -1.775 -4.904 1.00 0.55 H new ATOM 0 HA ASP B 19 4.058 -0.146 -6.278 1.00 0.57 H new ATOM 0 HB2 ASP B 19 1.580 -1.288 -6.723 1.00 0.61 H new ATOM 0 HB3 ASP B 19 1.175 0.416 -6.683 1.00 0.61 H new ATOM 801 N LEU B 20 2.011 1.532 -4.311 1.00 0.52 N ATOM 802 CA LEU B 20 1.792 2.829 -3.682 1.00 0.52 C ATOM 803 C LEU B 20 2.958 3.200 -2.775 1.00 0.50 C ATOM 804 O LEU B 20 3.506 4.299 -2.871 1.00 0.50 O ATOM 805 CB LEU B 20 0.489 2.820 -2.881 1.00 0.57 C ATOM 806 CG LEU B 20 -0.693 2.120 -3.557 1.00 0.58 C ATOM 807 CD1 LEU B 20 -1.997 2.520 -2.886 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.739 2.442 -5.046 1.00 0.62 C ATOM 0 H LEU B 20 1.383 0.795 -3.989 1.00 0.52 H new ATOM 0 HA LEU B 20 1.719 3.577 -4.471 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.675 2.337 -1.922 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.206 3.851 -2.669 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.559 1.044 -3.448 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.829 2.015 -3.377 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.968 2.234 -1.835 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -2.131 3.599 -2.964 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.588 1.932 -5.502 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.846 3.518 -5.182 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.183 2.106 -5.520 1.00 0.62 H new ATOM 820 N GLN B 21 3.333 2.279 -1.891 1.00 0.51 N ATOM 821 CA GLN B 21 4.434 2.513 -0.962 1.00 0.52 C ATOM 822 C GLN B 21 5.672 3.019 -1.697 1.00 0.51 C ATOM 823 O GLN B 21 6.355 3.931 -1.230 1.00 0.51 O ATOM 824 CB GLN B 21 4.769 1.230 -0.200 1.00 0.56 C ATOM 825 CG GLN B 21 5.544 1.471 1.085 1.00 0.88 C ATOM 826 CD GLN B 21 4.891 0.823 2.291 1.00 1.31 C ATOM 827 OE1 GLN B 21 4.498 1.504 3.239 1.00 1.98 O ATOM 828 NE2 GLN B 21 4.773 -0.499 2.263 1.00 1.93 N ATOM 0 H GLN B 21 2.891 1.365 -1.799 1.00 0.51 H new ATOM 0 HA GLN B 21 4.118 3.278 -0.252 1.00 0.52 H new ATOM 0 HB2 GLN B 21 3.843 0.706 0.037 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.350 0.574 -0.848 1.00 0.56 H new ATOM 0 HG2 GLN B 21 6.556 1.083 0.972 1.00 0.88 H new ATOM 0 HG3 GLN B 21 5.631 2.544 1.256 1.00 0.88 H new ATOM 0 HE21 GLN B 21 5.112 -1.024 1.457 1.00 1.93 H new ATOM 0 HE22 GLN B 21 4.343 -0.989 3.047 1.00 1.93 H new ATOM 837 N ALA B 22 5.951 2.426 -2.852 1.00 0.52 N ATOM 838 CA ALA B 22 7.102 2.819 -3.655 1.00 0.55 C ATOM 839 C ALA B 22 6.993 4.276 -4.084 1.00 0.54 C ATOM 840 O ALA B 22 7.980 5.011 -4.079 1.00 0.62 O ATOM 841 CB ALA B 22 7.230 1.915 -4.872 1.00 0.60 C ATOM 0 H ALA B 22 5.395 1.671 -3.253 1.00 0.52 H new ATOM 0 HA ALA B 22 7.998 2.712 -3.043 1.00 0.55 H new ATOM 0 HB1 ALA B 22 8.094 2.220 -5.463 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.359 0.883 -4.547 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.329 1.994 -5.480 1.00 0.60 H new ATOM 847 N LYS B 23 5.785 4.686 -4.453 1.00 0.54 N ATOM 848 CA LYS B 23 5.542 6.058 -4.883 1.00 0.55 C ATOM 849 C LYS B 23 5.825 7.042 -3.753 1.00 0.49 C ATOM 850 O LYS B 23 6.294 8.155 -3.988 1.00 0.55 O ATOM 851 CB LYS B 23 4.098 6.214 -5.363 1.00 0.59 C ATOM 852 CG LYS B 23 3.942 6.101 -6.871 1.00 0.69 C ATOM 853 CD LYS B 23 4.292 4.705 -7.367 1.00 0.76 C ATOM 854 CE LYS B 23 3.103 4.036 -8.038 1.00 0.96 C ATOM 855 NZ LYS B 23 3.200 4.090 -9.523 1.00 1.43 N ATOM 0 H LYS B 23 4.959 4.088 -4.463 1.00 0.54 H new ATOM 0 HA LYS B 23 6.218 6.279 -5.709 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.481 5.454 -4.884 1.00 0.59 H new ATOM 0 HB3 LYS B 23 3.719 7.183 -5.039 1.00 0.59 H new ATOM 0 HG2 LYS B 23 2.916 6.340 -7.150 1.00 0.69 H new ATOM 0 HG3 LYS B 23 4.585 6.833 -7.360 1.00 0.69 H new ATOM 0 HD2 LYS B 23 5.122 4.766 -8.071 1.00 0.76 H new ATOM 0 HD3 LYS B 23 4.629 4.094 -6.529 1.00 0.76 H new ATOM 0 HE2 LYS B 23 3.042 2.996 -7.716 1.00 0.96 H new ATOM 0 HE3 LYS B 23 2.183 4.524 -7.716 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 2.371 3.623 -9.942 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 3.233 5.082 -9.833 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 4.065 3.602 -9.832 1.00 1.43 H new ATOM 869 N ARG B 24 5.536 6.625 -2.525 1.00 0.45 N ATOM 870 CA ARG B 24 5.759 7.473 -1.360 1.00 0.47 C ATOM 871 C ARG B 24 7.240 7.536 -0.999 1.00 0.52 C ATOM 872 O ARG B 24 7.769 8.606 -0.697 1.00 0.60 O ATOM 873 CB ARG B 24 4.956 6.963 -0.166 1.00 0.55 C ATOM 874 CG ARG B 24 4.491 8.077 0.751 1.00 1.05 C ATOM 875 CD ARG B 24 4.159 7.568 2.142 1.00 1.09 C ATOM 876 NE ARG B 24 3.845 8.665 3.051 1.00 1.29 N ATOM 877 CZ ARG B 24 3.939 8.585 4.374 1.00 1.81 C ATOM 878 NH1 ARG B 24 4.320 7.454 4.955 1.00 2.28 N ATOM 879 NH2 ARG B 24 3.647 9.640 5.120 1.00 2.12 N ATOM 0 H ARG B 24 5.147 5.707 -2.311 1.00 0.45 H new ATOM 0 HA ARG B 24 5.423 8.479 -1.613 1.00 0.47 H new ATOM 0 HB2 ARG B 24 4.089 6.411 -0.527 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.566 6.262 0.403 1.00 0.55 H new ATOM 0 HG2 ARG B 24 5.268 8.838 0.820 1.00 1.05 H new ATOM 0 HG3 ARG B 24 3.612 8.557 0.321 1.00 1.05 H new ATOM 0 HD2 ARG B 24 3.311 6.885 2.088 1.00 1.09 H new ATOM 0 HD3 ARG B 24 5.002 6.999 2.534 1.00 1.09 H new ATOM 0 HE ARG B 24 3.534 9.548 2.646 1.00 1.29 H new ATOM 0 HH11 ARG B 24 4.543 6.638 4.385 1.00 2.28 H new ATOM 0 HH12 ARG B 24 4.390 7.401 5.971 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.351 10.511 4.679 1.00 2.12 H new ATOM 0 HH22 ARG B 24 3.718 9.582 6.136 1.00 2.12 H new ATOM 893 N THR B 25 7.905 6.386 -1.030 1.00 0.52 N ATOM 894 CA THR B 25 9.324 6.316 -0.703 1.00 0.60 C ATOM 895 C THR B 25 10.145 7.176 -1.654 1.00 0.61 C ATOM 896 O THR B 25 10.908 8.040 -1.223 1.00 0.67 O ATOM 897 CB THR B 25 9.814 4.872 -0.770 1.00 0.64 C ATOM 898 OG1 THR B 25 8.742 3.966 -0.577 1.00 0.70 O ATOM 899 CG2 THR B 25 10.879 4.553 0.256 1.00 0.75 C ATOM 0 H THR B 25 7.484 5.491 -1.278 1.00 0.52 H new ATOM 0 HA THR B 25 9.452 6.694 0.311 1.00 0.60 H new ATOM 0 HB THR B 25 10.247 4.761 -1.764 1.00 0.64 H new ATOM 0 HG1 THR B 25 8.206 3.915 -1.396 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.183 3.511 0.153 1.00 0.75 H new ATOM 0 HG22 THR B 25 11.742 5.200 0.098 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.481 4.718 1.257 1.00 0.75 H new ATOM 907 N ARG B 26 9.984 6.934 -2.951 1.00 0.61 N ATOM 908 CA ARG B 26 10.711 7.689 -3.964 1.00 0.68 C ATOM 909 C ARG B 26 10.555 9.185 -3.724 1.00 0.64 C ATOM 910 O ARG B 26 11.524 9.944 -3.791 1.00 0.71 O ATOM 911 CB ARG B 26 10.217 7.319 -5.365 1.00 0.72 C ATOM 912 CG ARG B 26 8.703 7.251 -5.480 1.00 0.67 C ATOM 913 CD ARG B 26 8.159 8.356 -6.372 1.00 1.10 C ATOM 914 NE ARG B 26 8.185 7.983 -7.784 1.00 1.56 N ATOM 915 CZ ARG B 26 7.565 8.667 -8.744 1.00 2.14 C ATOM 916 NH1 ARG B 26 6.872 9.760 -8.448 1.00 2.60 N ATOM 917 NH2 ARG B 26 7.639 8.257 -10.003 1.00 2.89 N ATOM 0 H ARG B 26 9.357 6.221 -3.325 1.00 0.61 H new ATOM 0 HA ARG B 26 11.768 7.434 -3.892 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.594 8.051 -6.079 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.638 6.354 -5.646 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.411 6.281 -5.883 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.258 7.331 -4.488 1.00 0.67 H new ATOM 0 HD2 ARG B 26 7.136 8.589 -6.077 1.00 1.10 H new ATOM 0 HD3 ARG B 26 8.747 9.262 -6.226 1.00 1.10 H new ATOM 0 HE ARG B 26 8.709 7.149 -8.051 1.00 1.56 H new ATOM 0 HH11 ARG B 26 6.812 10.080 -7.481 1.00 2.60 H new ATOM 0 HH12 ARG B 26 6.399 10.280 -9.187 1.00 2.60 H new ATOM 0 HH21 ARG B 26 8.171 7.418 -10.236 1.00 2.89 H new ATOM 0 HH22 ARG B 26 7.164 8.780 -10.739 1.00 2.89 H new ATOM 931 N LEU B 27 9.329 9.602 -3.420 1.00 0.57 N ATOM 932 CA LEU B 27 9.055 11.004 -3.147 1.00 0.55 C ATOM 933 C LEU B 27 9.838 11.458 -1.922 1.00 0.56 C ATOM 934 O LEU B 27 10.337 12.582 -1.870 1.00 0.61 O ATOM 935 CB LEU B 27 7.556 11.228 -2.928 1.00 0.51 C ATOM 936 CG LEU B 27 6.838 11.963 -4.062 1.00 0.60 C ATOM 937 CD1 LEU B 27 6.531 11.009 -5.206 1.00 1.38 C ATOM 938 CD2 LEU B 27 5.562 12.613 -3.551 1.00 1.34 C ATOM 0 H LEU B 27 8.515 8.990 -3.357 1.00 0.57 H new ATOM 0 HA LEU B 27 9.368 11.593 -4.009 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.077 10.260 -2.783 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.420 11.793 -2.006 1.00 0.51 H new ATOM 0 HG LEU B 27 7.497 12.747 -4.436 1.00 0.60 H new ATOM 0 HD11 LEU B 27 6.020 11.549 -6.003 1.00 1.38 H new ATOM 0 HD12 LEU B 27 7.461 10.590 -5.590 1.00 1.38 H new ATOM 0 HD13 LEU B 27 5.891 10.203 -4.846 1.00 1.38 H new ATOM 0 HD21 LEU B 27 5.064 13.131 -4.371 1.00 1.34 H new ATOM 0 HD22 LEU B 27 4.899 11.847 -3.150 1.00 1.34 H new ATOM 0 HD23 LEU B 27 5.807 13.328 -2.765 1.00 1.34 H new ATOM 950 N VAL B 28 9.957 10.565 -0.941 1.00 0.57 N ATOM 951 CA VAL B 28 10.696 10.874 0.275 1.00 0.63 C ATOM 952 C VAL B 28 12.159 11.127 -0.049 1.00 0.73 C ATOM 953 O VAL B 28 12.756 12.091 0.430 1.00 0.79 O ATOM 954 CB VAL B 28 10.598 9.736 1.305 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.278 10.131 2.608 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.145 9.352 1.546 1.00 0.63 C ATOM 0 H VAL B 28 9.553 9.629 -0.966 1.00 0.57 H new ATOM 0 HA VAL B 28 10.250 11.770 0.707 1.00 0.63 H new ATOM 0 HB VAL B 28 11.116 8.865 0.903 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.197 9.312 3.323 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.330 10.346 2.419 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.794 11.018 3.016 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.098 8.545 2.278 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.598 10.216 1.923 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.697 9.019 0.610 1.00 0.63 H new ATOM 966 N GLN B 29 12.726 10.264 -0.886 1.00 0.80 N ATOM 967 CA GLN B 29 14.117 10.403 -1.297 1.00 0.92 C ATOM 968 C GLN B 29 14.359 11.813 -1.820 1.00 0.94 C ATOM 969 O GLN B 29 15.452 12.363 -1.686 1.00 1.02 O ATOM 970 CB GLN B 29 14.464 9.374 -2.373 1.00 1.05 C ATOM 971 CG GLN B 29 15.037 8.080 -1.815 1.00 1.34 C ATOM 972 CD GLN B 29 13.970 7.034 -1.559 1.00 1.63 C ATOM 973 OE1 GLN B 29 13.596 6.778 -0.413 1.00 2.33 O ATOM 974 NE2 GLN B 29 13.474 6.421 -2.627 1.00 1.99 N ATOM 0 H GLN B 29 12.244 9.462 -1.292 1.00 0.80 H new ATOM 0 HA GLN B 29 14.759 10.226 -0.434 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.567 9.146 -2.949 1.00 1.05 H new ATOM 0 HB3 GLN B 29 15.184 9.812 -3.064 1.00 1.05 H new ATOM 0 HG2 GLN B 29 15.772 7.681 -2.514 1.00 1.34 H new ATOM 0 HG3 GLN B 29 15.564 8.292 -0.885 1.00 1.34 H new ATOM 0 HE21 GLN B 29 13.813 6.664 -3.558 1.00 1.99 H new ATOM 0 HE22 GLN B 29 12.754 5.707 -2.517 1.00 1.99 H new ATOM 983 N GLN B 30 13.316 12.396 -2.406 1.00 0.93 N ATOM 984 CA GLN B 30 13.395 13.748 -2.936 1.00 1.05 C ATOM 985 C GLN B 30 13.450 14.760 -1.797 1.00 1.03 C ATOM 986 O GLN B 30 14.077 15.811 -1.919 1.00 1.16 O ATOM 987 CB GLN B 30 12.192 14.038 -3.837 1.00 1.14 C ATOM 988 CG GLN B 30 12.517 14.943 -5.013 1.00 1.56 C ATOM 989 CD GLN B 30 11.426 14.946 -6.066 1.00 1.85 C ATOM 990 OE1 GLN B 30 10.915 16.000 -6.443 1.00 2.32 O ATOM 991 NE2 GLN B 30 11.063 13.762 -6.545 1.00 2.39 N ATOM 0 H GLN B 30 12.406 11.950 -2.524 1.00 0.93 H new ATOM 0 HA GLN B 30 14.306 13.835 -3.528 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.795 13.095 -4.214 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.405 14.500 -3.241 1.00 1.14 H new ATOM 0 HG2 GLN B 30 12.671 15.960 -4.652 1.00 1.56 H new ATOM 0 HG3 GLN B 30 13.454 14.620 -5.467 1.00 1.56 H new ATOM 0 HE21 GLN B 30 11.514 12.913 -6.203 1.00 2.39 H new ATOM 0 HE22 GLN B 30 10.333 13.701 -7.255 1.00 2.39 H new ATOM 1000 N HIS B 31 12.795 14.431 -0.683 1.00 0.92 N ATOM 1001 CA HIS B 31 12.785 15.314 0.479 1.00 1.01 C ATOM 1002 C HIS B 31 12.955 14.519 1.774 1.00 1.11 C ATOM 1003 O HIS B 31 12.023 14.395 2.568 1.00 1.33 O ATOM 1004 CB HIS B 31 11.492 16.134 0.528 1.00 1.26 C ATOM 1005 CG HIS B 31 10.263 15.316 0.765 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.826 14.352 -0.113 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.374 15.322 1.786 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.721 13.804 0.355 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.426 14.372 1.508 1.00 3.18 N ATOM 0 H HIS B 31 12.269 13.566 -0.563 1.00 0.92 H new ATOM 0 HA HIS B 31 13.628 15.999 0.383 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.577 16.881 1.317 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.381 16.675 -0.412 1.00 1.26 H new ATOM 0 HD1 HIS B 31 10.284 14.100 -0.989 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.406 15.958 2.658 1.00 2.73 H new ATOM 0 HE1 HIS B 31 8.153 13.021 -0.126 1.00 2.71 H new