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 K(o=0,f=-0.51) USER MOD Single : A 9 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0318) USER MOD Single : A 15 HIS : no HE2:sc= -0.0378 K(o=-0.038,f=-0.59) USER MOD Single : A 21 GLN : amide:sc= -0.333 K(o=-0.33,f=-1.5!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0474 USER MOD Single : B 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 HIS : no HD1:sc= -0.175 X(o=-0.18,f=-0.52) USER MOD Single : B 21 GLN : amide:sc= -0.164 X(o=-0.16,f=-0.03) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0.034 USER MOD Single : B 29 GLN : amide:sc= -0.463 X(o=-0.46,f=-0.00016) USER MOD Single : B 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 31 HIS : no HE2:sc= -3.15 K(o=-3.2,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 6.229 16.559 0.926 1.00 0.66 N ATOM 72 CA GLU A 7 5.888 15.909 2.187 1.00 0.63 C ATOM 73 C GLU A 7 4.378 15.752 2.321 1.00 0.59 C ATOM 74 O GLU A 7 3.894 14.811 2.949 1.00 0.56 O ATOM 75 CB GLU A 7 6.435 16.717 3.365 1.00 0.76 C ATOM 76 CG GLU A 7 6.756 15.872 4.587 1.00 0.78 C ATOM 77 CD GLU A 7 7.713 16.561 5.538 1.00 1.41 C ATOM 78 OE1 GLU A 7 7.580 17.788 5.727 1.00 1.96 O ATOM 79 OE2 GLU A 7 8.595 15.874 6.095 1.00 2.15 O ATOM 0 HA GLU A 7 6.343 14.918 2.194 1.00 0.63 H new ATOM 0 HB2 GLU A 7 7.337 17.240 3.048 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.706 17.479 3.642 1.00 0.76 H new ATOM 0 HG2 GLU A 7 5.832 15.637 5.115 1.00 0.78 H new ATOM 0 HG3 GLU A 7 7.189 14.925 4.265 1.00 0.78 H new ATOM 86 N GLN A 8 3.638 16.675 1.717 1.00 0.64 N ATOM 87 CA GLN A 8 2.183 16.632 1.759 1.00 0.64 C ATOM 88 C GLN A 8 1.657 15.622 0.747 1.00 0.58 C ATOM 89 O GLN A 8 0.693 14.900 1.010 1.00 0.60 O ATOM 90 CB GLN A 8 1.601 18.017 1.470 1.00 0.74 C ATOM 91 CG GLN A 8 0.322 18.311 2.238 1.00 1.08 C ATOM 92 CD GLN A 8 -0.363 19.578 1.765 1.00 1.55 C ATOM 93 OE1 GLN A 8 0.272 20.466 1.197 1.00 2.21 O ATOM 94 NE2 GLN A 8 -1.667 19.668 1.997 1.00 2.21 N ATOM 0 H GLN A 8 4.022 17.461 1.193 1.00 0.64 H new ATOM 0 HA GLN A 8 1.873 16.324 2.758 1.00 0.64 H new ATOM 0 HB2 GLN A 8 2.346 18.774 1.717 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.402 18.103 0.402 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.363 17.470 2.131 1.00 1.08 H new ATOM 0 HG3 GLN A 8 0.552 18.401 3.300 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -2.154 18.908 2.471 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -2.182 20.497 1.701 1.00 2.21 H new ATOM 103 N LYS A 9 2.305 15.575 -0.411 1.00 0.56 N ATOM 104 CA LYS A 9 1.916 14.655 -1.470 1.00 0.54 C ATOM 105 C LYS A 9 2.066 13.209 -1.009 1.00 0.47 C ATOM 106 O LYS A 9 1.253 12.351 -1.352 1.00 0.52 O ATOM 107 CB LYS A 9 2.761 14.896 -2.723 1.00 0.59 C ATOM 108 CG LYS A 9 1.954 14.876 -4.011 1.00 0.86 C ATOM 109 CD LYS A 9 2.430 15.944 -4.984 1.00 1.16 C ATOM 110 CE LYS A 9 2.021 17.335 -4.529 1.00 1.65 C ATOM 111 NZ LYS A 9 0.569 17.585 -4.747 1.00 2.42 N ATOM 0 H LYS A 9 3.104 16.166 -0.640 1.00 0.56 H new ATOM 0 HA LYS A 9 0.868 14.836 -1.711 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.263 15.859 -2.633 1.00 0.59 H new ATOM 0 HB3 LYS A 9 3.539 14.135 -2.779 1.00 0.59 H new ATOM 0 HG2 LYS A 9 2.036 13.894 -4.478 1.00 0.86 H new ATOM 0 HG3 LYS A 9 0.900 15.034 -3.783 1.00 0.86 H new ATOM 0 HD2 LYS A 9 3.515 15.895 -5.077 1.00 1.16 H new ATOM 0 HD3 LYS A 9 2.016 15.747 -5.973 1.00 1.16 H new ATOM 0 HE2 LYS A 9 2.255 17.455 -3.471 1.00 1.65 H new ATOM 0 HE3 LYS A 9 2.603 18.080 -5.071 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 0.356 18.584 -4.552 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 0.323 17.364 -5.733 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 0.013 16.981 -4.108 1.00 2.42 H new ATOM 125 N ILE A 10 3.109 12.945 -0.227 1.00 0.42 N ATOM 126 CA ILE A 10 3.351 11.600 0.276 1.00 0.38 C ATOM 127 C ILE A 10 2.312 11.210 1.318 1.00 0.38 C ATOM 128 O ILE A 10 1.796 10.096 1.296 1.00 0.38 O ATOM 129 CB ILE A 10 4.751 11.445 0.895 1.00 0.40 C ATOM 130 CG1 ILE A 10 5.049 12.576 1.880 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.810 11.387 -0.194 1.00 0.46 C ATOM 132 CD1 ILE A 10 6.314 12.357 2.680 1.00 0.95 C ATOM 0 H ILE A 10 3.794 13.640 0.069 1.00 0.42 H new ATOM 0 HA ILE A 10 3.280 10.939 -0.588 1.00 0.38 H new ATOM 0 HB ILE A 10 4.773 10.507 1.450 1.00 0.40 H new ATOM 0 HG12 ILE A 10 5.133 13.514 1.331 1.00 0.44 H new ATOM 0 HG13 ILE A 10 4.208 12.682 2.565 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.794 11.277 0.261 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.615 10.536 -0.846 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.781 12.306 -0.779 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.465 13.196 3.359 1.00 0.95 H new ATOM 0 HD12 ILE A 10 6.225 11.436 3.256 1.00 0.95 H new ATOM 0 HD13 ILE A 10 7.164 12.281 2.002 1.00 0.95 H new ATOM 144 N ASP A 11 2.001 12.133 2.225 1.00 0.41 N ATOM 145 CA ASP A 11 1.011 11.870 3.264 1.00 0.46 C ATOM 146 C ASP A 11 -0.259 11.311 2.637 1.00 0.46 C ATOM 147 O ASP A 11 -0.934 10.452 3.210 1.00 0.50 O ATOM 148 CB ASP A 11 0.695 13.149 4.041 1.00 0.54 C ATOM 149 CG ASP A 11 0.458 12.886 5.515 1.00 0.75 C ATOM 150 OD1 ASP A 11 -0.303 11.950 5.836 1.00 1.32 O ATOM 151 OD2 ASP A 11 1.033 13.617 6.348 1.00 1.48 O ATOM 0 H ASP A 11 2.417 13.063 2.261 1.00 0.41 H new ATOM 0 HA ASP A 11 1.420 11.137 3.959 1.00 0.46 H new ATOM 0 HB2 ASP A 11 1.520 13.853 3.928 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.188 13.622 3.613 1.00 0.54 H new ATOM 156 N ASP A 12 -0.558 11.790 1.436 1.00 0.46 N ATOM 157 CA ASP A 12 -1.727 11.328 0.705 1.00 0.51 C ATOM 158 C ASP A 12 -1.539 9.869 0.324 1.00 0.48 C ATOM 159 O ASP A 12 -2.425 9.036 0.524 1.00 0.52 O ATOM 160 CB ASP A 12 -1.950 12.178 -0.547 1.00 0.56 C ATOM 161 CG ASP A 12 -2.866 13.358 -0.290 1.00 0.70 C ATOM 162 OD1 ASP A 12 -3.855 13.190 0.454 1.00 1.28 O ATOM 163 OD2 ASP A 12 -2.595 14.449 -0.833 1.00 1.41 O ATOM 0 H ASP A 12 -0.007 12.497 0.950 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.606 11.425 1.342 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -0.989 12.541 -0.912 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -2.376 11.556 -1.334 1.00 0.56 H new ATOM 168 N ILE A 13 -0.361 9.565 -0.205 1.00 0.43 N ATOM 169 CA ILE A 13 -0.031 8.206 -0.595 1.00 0.44 C ATOM 170 C ILE A 13 -0.072 7.288 0.619 1.00 0.44 C ATOM 171 O ILE A 13 -0.652 6.210 0.569 1.00 0.47 O ATOM 172 CB ILE A 13 1.362 8.128 -1.248 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.469 9.140 -2.391 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.638 6.718 -1.751 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.783 9.075 -3.140 1.00 0.47 C ATOM 0 H ILE A 13 0.381 10.244 -0.373 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.772 7.884 -1.327 1.00 0.44 H new ATOM 0 HB ILE A 13 2.113 8.374 -0.497 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.652 8.970 -3.093 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.340 10.145 -1.988 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.626 6.682 -2.209 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.600 6.020 -0.915 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.886 6.441 -2.489 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.786 9.821 -3.935 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.604 9.275 -2.452 1.00 0.47 H new ATOM 0 HD13 ILE A 13 2.906 8.082 -3.573 1.00 0.47 H new ATOM 187 N ASP A 14 0.539 7.732 1.716 1.00 0.43 N ATOM 188 CA ASP A 14 0.566 6.955 2.953 1.00 0.47 C ATOM 189 C ASP A 14 -0.827 6.449 3.309 1.00 0.51 C ATOM 190 O ASP A 14 -0.980 5.370 3.882 1.00 0.55 O ATOM 191 CB ASP A 14 1.121 7.801 4.100 1.00 0.49 C ATOM 192 CG ASP A 14 1.953 6.985 5.070 1.00 0.61 C ATOM 193 OD1 ASP A 14 1.365 6.367 5.983 1.00 1.26 O ATOM 194 OD2 ASP A 14 3.193 6.964 4.918 1.00 1.29 O ATOM 0 H ASP A 14 1.023 8.628 1.773 1.00 0.43 H new ATOM 0 HA ASP A 14 1.217 6.095 2.797 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.731 8.607 3.691 1.00 0.49 H new ATOM 0 HB3 ASP A 14 0.295 8.267 4.637 1.00 0.49 H new ATOM 199 N HIS A 15 -1.841 7.231 2.956 1.00 0.51 N ATOM 200 CA HIS A 15 -3.221 6.857 3.229 1.00 0.56 C ATOM 201 C HIS A 15 -3.684 5.791 2.246 1.00 0.57 C ATOM 202 O HIS A 15 -4.542 4.966 2.563 1.00 0.62 O ATOM 203 CB HIS A 15 -4.130 8.082 3.136 1.00 0.59 C ATOM 204 CG HIS A 15 -5.348 7.992 4.003 1.00 0.73 C ATOM 205 ND1 HIS A 15 -5.778 6.815 4.576 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.227 8.944 4.396 1.00 0.98 C ATOM 207 CE1 HIS A 15 -6.870 7.045 5.283 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.164 8.330 5.190 1.00 1.11 N ATOM 0 H HIS A 15 -1.732 8.127 2.481 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.276 6.452 4.240 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.561 8.969 3.415 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.441 8.216 2.100 1.00 0.59 H new ATOM 0 HD1 HIS A 15 -5.324 5.908 4.471 1.00 0.87 H new ATOM 0 HD2 HIS A 15 -6.197 9.991 4.134 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.428 6.308 5.842 1.00 1.04 H new ATOM 217 N GLU A 16 -3.109 5.816 1.048 1.00 0.54 N ATOM 218 CA GLU A 16 -3.462 4.855 0.014 1.00 0.57 C ATOM 219 C GLU A 16 -2.665 3.564 0.171 1.00 0.57 C ATOM 220 O GLU A 16 -3.153 2.481 -0.147 1.00 0.63 O ATOM 221 CB GLU A 16 -3.219 5.453 -1.374 1.00 0.56 C ATOM 222 CG GLU A 16 -3.675 6.898 -1.502 1.00 0.57 C ATOM 223 CD GLU A 16 -5.168 7.021 -1.729 1.00 1.30 C ATOM 224 OE1 GLU A 16 -5.940 6.504 -0.894 1.00 1.99 O ATOM 225 OE2 GLU A 16 -5.567 7.632 -2.743 1.00 2.07 O ATOM 0 H GLU A 16 -2.397 6.492 0.771 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.521 4.620 0.121 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.155 5.395 -1.605 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.740 4.849 -2.117 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -3.403 7.442 -0.598 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.145 7.370 -2.330 1.00 0.57 H new ATOM 232 N ILE A 17 -1.438 3.688 0.666 1.00 0.54 N ATOM 233 CA ILE A 17 -0.571 2.536 0.870 1.00 0.57 C ATOM 234 C ILE A 17 -1.137 1.621 1.950 1.00 0.59 C ATOM 235 O ILE A 17 -1.006 0.399 1.881 1.00 0.62 O ATOM 236 CB ILE A 17 0.851 2.969 1.278 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.380 4.036 0.320 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.786 1.769 1.303 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.393 4.966 0.950 1.00 0.94 C ATOM 0 H ILE A 17 -1.021 4.580 0.934 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.521 1.999 -0.077 1.00 0.57 H new ATOM 0 HB ILE A 17 0.807 3.395 2.281 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.835 3.546 -0.541 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.542 4.624 -0.054 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.786 2.093 1.593 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.419 1.037 2.022 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.824 1.317 0.312 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.724 5.697 0.212 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.936 5.484 1.794 1.00 0.94 H new ATOM 0 HD13 ILE A 17 3.249 4.389 1.299 1.00 0.94 H new ATOM 251 N ALA A 18 -1.767 2.231 2.948 1.00 0.58 N ATOM 252 CA ALA A 18 -2.358 1.488 4.053 1.00 0.61 C ATOM 253 C ALA A 18 -3.700 0.883 3.655 1.00 0.62 C ATOM 254 O ALA A 18 -4.046 -0.218 4.080 1.00 0.66 O ATOM 255 CB ALA A 18 -2.523 2.395 5.264 1.00 0.65 C ATOM 0 H ALA A 18 -1.881 3.242 3.014 1.00 0.58 H new ATOM 0 HA ALA A 18 -1.686 0.670 4.311 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -2.966 1.830 6.084 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -1.548 2.775 5.570 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.174 3.231 5.007 1.00 0.65 H new ATOM 261 N ASP A 19 -4.454 1.611 2.835 1.00 0.61 N ATOM 262 CA ASP A 19 -5.760 1.144 2.380 1.00 0.64 C ATOM 263 C ASP A 19 -5.651 -0.241 1.746 1.00 0.61 C ATOM 264 O ASP A 19 -6.469 -1.122 2.010 1.00 0.66 O ATOM 265 CB ASP A 19 -6.357 2.136 1.378 1.00 0.66 C ATOM 266 CG ASP A 19 -7.724 2.635 1.804 1.00 1.09 C ATOM 267 OD1 ASP A 19 -7.792 3.430 2.765 1.00 1.79 O ATOM 268 OD2 ASP A 19 -8.726 2.230 1.178 1.00 1.64 O ATOM 0 H ASP A 19 -4.183 2.525 2.473 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.418 1.074 3.246 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -5.682 2.985 1.265 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -6.435 1.659 0.401 1.00 0.66 H new ATOM 273 N LEU A 20 -4.632 -0.426 0.914 1.00 0.56 N ATOM 274 CA LEU A 20 -4.414 -1.703 0.248 1.00 0.54 C ATOM 275 C LEU A 20 -3.992 -2.772 1.250 1.00 0.52 C ATOM 276 O LEU A 20 -4.563 -3.861 1.287 1.00 0.50 O ATOM 277 CB LEU A 20 -3.354 -1.562 -0.845 1.00 0.58 C ATOM 278 CG LEU A 20 -3.462 -0.298 -1.700 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.572 -0.412 -2.927 1.00 0.63 C ATOM 280 CD2 LEU A 20 -4.905 -0.042 -2.112 1.00 0.62 C ATOM 0 H LEU A 20 -3.945 0.292 0.685 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.354 -2.010 -0.210 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.369 -1.582 -0.378 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.414 -2.431 -1.501 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.125 0.548 -1.101 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -2.660 0.495 -3.525 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.536 -0.542 -2.614 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -2.881 -1.271 -3.522 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -4.955 0.862 -2.719 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.274 -0.889 -2.691 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.521 0.084 -1.221 1.00 0.62 H new ATOM 292 N GLN A 21 -2.986 -2.454 2.060 1.00 0.54 N ATOM 293 CA GLN A 21 -2.486 -3.387 3.064 1.00 0.55 C ATOM 294 C GLN A 21 -3.625 -3.931 3.921 1.00 0.53 C ATOM 295 O GLN A 21 -3.604 -5.089 4.340 1.00 0.53 O ATOM 296 CB GLN A 21 -1.444 -2.705 3.953 1.00 0.60 C ATOM 297 CG GLN A 21 -0.329 -3.635 4.406 1.00 0.87 C ATOM 298 CD GLN A 21 -0.061 -3.543 5.895 1.00 1.25 C ATOM 299 OE1 GLN A 21 -0.951 -3.209 6.679 1.00 1.99 O ATOM 300 NE2 GLN A 21 1.170 -3.841 6.295 1.00 1.74 N ATOM 0 H GLN A 21 -2.501 -1.557 2.040 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.018 -4.222 2.543 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -1.008 -1.866 3.410 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -1.941 -2.293 4.831 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -0.591 -4.662 4.151 1.00 0.87 H new ATOM 0 HG3 GLN A 21 0.584 -3.394 3.861 1.00 0.87 H new ATOM 0 HE21 GLN A 21 1.877 -4.113 5.611 1.00 1.74 H new ATOM 0 HE22 GLN A 21 1.409 -3.798 7.286 1.00 1.74 H new ATOM 309 N ALA A 22 -4.621 -3.089 4.176 1.00 0.55 N ATOM 310 CA ALA A 22 -5.771 -3.485 4.978 1.00 0.57 C ATOM 311 C ALA A 22 -6.649 -4.473 4.219 1.00 0.55 C ATOM 312 O ALA A 22 -7.256 -5.363 4.812 1.00 0.65 O ATOM 313 CB ALA A 22 -6.579 -2.262 5.385 1.00 0.65 C ATOM 0 H ALA A 22 -4.654 -2.127 3.838 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.405 -3.978 5.878 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.435 -2.574 5.984 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -5.952 -1.590 5.971 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -6.930 -1.744 4.492 1.00 0.65 H new ATOM 319 N LYS A 23 -6.710 -4.306 2.901 1.00 0.53 N ATOM 320 CA LYS A 23 -7.512 -5.183 2.057 1.00 0.55 C ATOM 321 C LYS A 23 -6.943 -6.598 2.041 1.00 0.50 C ATOM 322 O LYS A 23 -7.686 -7.578 1.990 1.00 0.57 O ATOM 323 CB LYS A 23 -7.582 -4.630 0.632 1.00 0.61 C ATOM 324 CG LYS A 23 -8.867 -3.873 0.335 1.00 0.70 C ATOM 325 CD LYS A 23 -8.642 -2.367 0.328 1.00 0.79 C ATOM 326 CE LYS A 23 -9.230 -1.721 -0.917 1.00 0.96 C ATOM 327 NZ LYS A 23 -9.879 -0.416 -0.612 1.00 1.53 N ATOM 0 H LYS A 23 -6.214 -3.572 2.396 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.519 -5.224 2.473 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -6.733 -3.967 0.467 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -7.485 -5.455 -0.074 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -9.260 -4.187 -0.632 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -9.620 -4.125 1.082 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -9.095 -1.926 1.216 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -7.573 -2.158 0.378 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -8.442 -1.571 -1.655 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -9.961 -2.394 -1.364 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -10.267 -0.008 -1.487 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -10.648 -0.562 0.073 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -9.176 0.236 -0.209 1.00 1.53 H new ATOM 341 N ARG A 24 -5.618 -6.699 2.083 1.00 0.46 N ATOM 342 CA ARG A 24 -4.951 -7.997 2.071 1.00 0.50 C ATOM 343 C ARG A 24 -5.237 -8.773 3.352 1.00 0.52 C ATOM 344 O ARG A 24 -5.561 -9.960 3.310 1.00 0.60 O ATOM 345 CB ARG A 24 -3.441 -7.812 1.902 1.00 0.61 C ATOM 346 CG ARG A 24 -2.933 -8.203 0.525 1.00 1.15 C ATOM 347 CD ARG A 24 -1.467 -8.607 0.564 1.00 1.41 C ATOM 348 NE ARG A 24 -1.269 -9.991 0.137 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.262 -10.759 0.546 1.00 2.38 C ATOM 350 NH1 ARG A 24 0.650 -10.286 1.386 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.163 -12.008 0.110 1.00 2.74 N ATOM 0 H ARG A 24 -4.986 -5.900 2.126 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.341 -8.569 1.229 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.187 -6.769 2.091 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -2.924 -8.408 2.654 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -3.529 -9.030 0.138 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.063 -7.367 -0.162 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -0.891 -7.943 -0.080 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -1.083 -8.481 1.576 1.00 1.41 H new ATOM 0 HE ARG A 24 -1.944 -10.393 -0.514 1.00 1.70 H new ATOM 0 HH11 ARG A 24 0.583 -9.326 1.724 1.00 2.89 H new ATOM 0 HH12 ARG A 24 1.418 -10.882 1.694 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -0.858 -12.379 -0.538 1.00 2.74 H new ATOM 0 HH22 ARG A 24 0.608 -12.598 0.423 1.00 2.74 H new ATOM 365 N THR A 25 -5.108 -8.098 4.490 1.00 0.53 N ATOM 366 CA THR A 25 -5.344 -8.724 5.785 1.00 0.60 C ATOM 367 C THR A 25 -6.782 -9.211 5.910 1.00 0.59 C ATOM 368 O THR A 25 -7.027 -10.381 6.203 1.00 0.67 O ATOM 369 CB THR A 25 -5.037 -7.741 6.913 1.00 0.66 C ATOM 370 OG1 THR A 25 -4.174 -6.712 6.462 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.390 -8.391 8.117 1.00 0.81 C ATOM 0 H THR A 25 -4.841 -7.115 4.541 1.00 0.53 H new ATOM 0 HA THR A 25 -4.680 -9.585 5.863 1.00 0.60 H new ATOM 0 HB THR A 25 -6.004 -7.340 7.216 1.00 0.66 H new ATOM 0 HG1 THR A 25 -3.991 -6.092 7.199 1.00 0.77 H new ATOM 0 HG21 THR A 25 -4.199 -7.636 8.880 1.00 0.81 H new ATOM 0 HG22 THR A 25 -5.056 -9.154 8.520 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.448 -8.852 7.819 1.00 0.81 H new ATOM 379 N ARG A 26 -7.731 -8.307 5.687 1.00 0.56 N ATOM 380 CA ARG A 26 -9.146 -8.651 5.779 1.00 0.61 C ATOM 381 C ARG A 26 -9.443 -9.898 4.957 1.00 0.58 C ATOM 382 O ARG A 26 -10.129 -10.815 5.417 1.00 0.65 O ATOM 383 CB ARG A 26 -10.013 -7.482 5.304 1.00 0.64 C ATOM 384 CG ARG A 26 -9.755 -7.074 3.862 1.00 0.59 C ATOM 385 CD ARG A 26 -10.688 -5.956 3.422 1.00 1.02 C ATOM 386 NE ARG A 26 -12.071 -6.202 3.827 1.00 1.36 N ATOM 387 CZ ARG A 26 -12.584 -5.822 4.996 1.00 1.88 C ATOM 388 NH1 ARG A 26 -11.835 -5.182 5.885 1.00 2.38 N ATOM 389 NH2 ARG A 26 -13.853 -6.086 5.276 1.00 2.54 N ATOM 0 H ARG A 26 -7.547 -7.334 5.442 1.00 0.56 H new ATOM 0 HA ARG A 26 -9.384 -8.857 6.822 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -11.063 -7.753 5.413 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -9.836 -6.624 5.952 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -8.720 -6.749 3.755 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -9.887 -7.937 3.210 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -10.348 -5.012 3.848 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -10.641 -5.851 2.338 1.00 1.02 H new ATOM 0 HE ARG A 26 -12.680 -6.695 3.174 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -10.858 -4.977 5.676 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -12.236 -4.895 6.778 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -14.433 -6.579 4.597 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -14.249 -5.796 6.170 1.00 2.54 H new ATOM 403 N LEU A 27 -8.902 -9.937 3.746 1.00 0.51 N ATOM 404 CA LEU A 27 -9.091 -11.081 2.870 1.00 0.51 C ATOM 405 C LEU A 27 -8.522 -12.334 3.522 1.00 0.53 C ATOM 406 O LEU A 27 -9.088 -13.419 3.404 1.00 0.59 O ATOM 407 CB LEU A 27 -8.421 -10.841 1.515 1.00 0.47 C ATOM 408 CG LEU A 27 -9.365 -10.390 0.398 1.00 0.66 C ATOM 409 CD1 LEU A 27 -9.460 -8.872 0.357 1.00 1.31 C ATOM 410 CD2 LEU A 27 -8.899 -10.933 -0.945 1.00 1.35 C ATOM 0 H LEU A 27 -8.330 -9.190 3.351 1.00 0.51 H new ATOM 0 HA LEU A 27 -10.160 -11.219 2.705 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.643 -10.087 1.639 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -7.926 -11.761 1.203 1.00 0.47 H new ATOM 0 HG LEU A 27 -10.358 -10.789 0.605 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -10.136 -8.571 -0.444 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -9.841 -8.505 1.310 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -8.471 -8.450 0.175 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -9.582 -10.603 -1.728 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -7.896 -10.564 -1.159 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -8.885 -12.022 -0.912 1.00 1.35 H new ATOM 599 N GLU B 7 -6.569 -16.384 -1.471 1.00 0.60 N ATOM 600 CA GLU B 7 -5.119 -16.271 -1.357 1.00 0.59 C ATOM 601 C GLU B 7 -4.520 -15.719 -2.646 1.00 0.57 C ATOM 602 O GLU B 7 -3.480 -15.062 -2.628 1.00 0.53 O ATOM 603 CB GLU B 7 -4.503 -17.634 -1.033 1.00 0.75 C ATOM 604 CG GLU B 7 -3.408 -17.571 0.020 1.00 0.78 C ATOM 605 CD GLU B 7 -2.549 -18.820 0.042 1.00 1.29 C ATOM 606 OE1 GLU B 7 -1.987 -19.173 -1.016 1.00 1.94 O ATOM 607 OE2 GLU B 7 -2.439 -19.445 1.119 1.00 1.93 O ATOM 0 HA GLU B 7 -4.893 -15.580 -0.545 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -5.289 -18.306 -0.688 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -4.093 -18.065 -1.947 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -2.776 -16.703 -0.169 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.860 -17.428 1.001 1.00 0.78 H new ATOM 614 N GLN B 8 -5.190 -15.984 -3.761 1.00 0.64 N ATOM 615 CA GLN B 8 -4.733 -15.506 -5.057 1.00 0.69 C ATOM 616 C GLN B 8 -5.113 -14.042 -5.241 1.00 0.63 C ATOM 617 O GLN B 8 -4.332 -13.241 -5.757 1.00 0.67 O ATOM 618 CB GLN B 8 -5.341 -16.350 -6.179 1.00 0.82 C ATOM 619 CG GLN B 8 -4.451 -16.458 -7.407 1.00 1.18 C ATOM 620 CD GLN B 8 -4.338 -17.880 -7.922 1.00 1.54 C ATOM 621 OE1 GLN B 8 -5.341 -18.522 -8.236 1.00 2.16 O ATOM 622 NE2 GLN B 8 -3.112 -18.381 -8.010 1.00 2.22 N ATOM 0 H GLN B 8 -6.052 -16.528 -3.792 1.00 0.64 H new ATOM 0 HA GLN B 8 -3.648 -15.597 -5.098 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.546 -17.351 -5.800 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -6.298 -15.917 -6.471 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -4.848 -15.820 -8.196 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -3.457 -16.083 -7.165 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -2.309 -17.814 -7.739 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -2.973 -19.333 -8.349 1.00 2.22 H new ATOM 631 N LYS B 9 -6.320 -13.701 -4.804 1.00 0.57 N ATOM 632 CA LYS B 9 -6.814 -12.336 -4.909 1.00 0.58 C ATOM 633 C LYS B 9 -5.955 -11.386 -4.082 1.00 0.50 C ATOM 634 O LYS B 9 -5.726 -10.242 -4.474 1.00 0.59 O ATOM 635 CB LYS B 9 -8.272 -12.261 -4.447 1.00 0.64 C ATOM 636 CG LYS B 9 -9.129 -11.328 -5.288 1.00 1.01 C ATOM 637 CD LYS B 9 -9.753 -10.226 -4.445 1.00 1.26 C ATOM 638 CE LYS B 9 -11.190 -10.555 -4.074 1.00 1.86 C ATOM 639 NZ LYS B 9 -12.161 -9.976 -5.042 1.00 2.37 N ATOM 0 H LYS B 9 -6.975 -14.354 -4.373 1.00 0.57 H new ATOM 0 HA LYS B 9 -6.758 -12.033 -5.954 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -8.705 -13.261 -4.473 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.299 -11.929 -3.409 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -8.519 -10.884 -6.075 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -9.916 -11.900 -5.779 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -9.165 -10.083 -3.538 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -9.724 -9.285 -4.995 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -11.316 -11.637 -4.037 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -11.403 -10.175 -3.075 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -13.129 -10.223 -4.753 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -12.059 -8.941 -5.059 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -11.975 -10.358 -5.991 1.00 2.37 H new ATOM 653 N ILE B 10 -5.478 -11.868 -2.938 1.00 0.41 N ATOM 654 CA ILE B 10 -4.641 -11.054 -2.067 1.00 0.38 C ATOM 655 C ILE B 10 -3.265 -10.835 -2.679 1.00 0.36 C ATOM 656 O ILE B 10 -2.741 -9.723 -2.657 1.00 0.37 O ATOM 657 CB ILE B 10 -4.466 -11.673 -0.670 1.00 0.42 C ATOM 658 CG1 ILE B 10 -4.059 -13.144 -0.763 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.741 -11.520 0.143 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.677 -13.746 0.571 1.00 1.11 C ATOM 0 H ILE B 10 -5.656 -12.812 -2.595 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.158 -10.101 -1.960 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.664 -11.137 -0.163 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -4.884 -13.716 -1.189 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.218 -13.238 -1.450 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.599 -11.963 1.129 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -5.978 -10.462 0.252 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.561 -12.025 -0.368 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.399 -14.791 0.432 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.832 -13.198 0.989 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.524 -13.683 1.254 1.00 1.11 H new ATOM 672 N ASP B 11 -2.684 -11.897 -3.233 1.00 0.39 N ATOM 673 CA ASP B 11 -1.370 -11.798 -3.857 1.00 0.47 C ATOM 674 C ASP B 11 -1.351 -10.634 -4.837 1.00 0.48 C ATOM 675 O ASP B 11 -0.346 -9.934 -4.984 1.00 0.52 O ATOM 676 CB ASP B 11 -1.021 -13.101 -4.581 1.00 0.58 C ATOM 677 CG ASP B 11 -0.551 -14.183 -3.629 1.00 0.84 C ATOM 678 OD1 ASP B 11 -0.135 -13.842 -2.501 1.00 1.51 O ATOM 679 OD2 ASP B 11 -0.598 -15.372 -4.010 1.00 1.45 O ATOM 0 H ASP B 11 -3.100 -12.828 -3.262 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.625 -11.624 -3.080 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -1.895 -13.456 -5.127 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -0.242 -12.906 -5.318 1.00 0.58 H new ATOM 684 N ASP B 12 -2.492 -10.416 -5.480 1.00 0.48 N ATOM 685 CA ASP B 12 -2.631 -9.321 -6.426 1.00 0.53 C ATOM 686 C ASP B 12 -2.527 -8.001 -5.680 1.00 0.49 C ATOM 687 O ASP B 12 -1.810 -7.088 -6.092 1.00 0.54 O ATOM 688 CB ASP B 12 -3.970 -9.409 -7.160 1.00 0.60 C ATOM 689 CG ASP B 12 -3.951 -10.439 -8.273 1.00 0.75 C ATOM 690 OD1 ASP B 12 -3.473 -11.567 -8.030 1.00 1.44 O ATOM 691 OD2 ASP B 12 -4.415 -10.117 -9.387 1.00 1.32 O ATOM 0 H ASP B 12 -3.332 -10.983 -5.362 1.00 0.48 H new ATOM 0 HA ASP B 12 -1.834 -9.386 -7.167 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -4.756 -9.661 -6.448 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -4.218 -8.433 -7.576 1.00 0.60 H new ATOM 696 N ILE B 13 -3.234 -7.923 -4.560 1.00 0.43 N ATOM 697 CA ILE B 13 -3.213 -6.732 -3.729 1.00 0.44 C ATOM 698 C ILE B 13 -1.801 -6.469 -3.228 1.00 0.42 C ATOM 699 O ILE B 13 -1.314 -5.346 -3.291 1.00 0.45 O ATOM 700 CB ILE B 13 -4.164 -6.867 -2.524 1.00 0.43 C ATOM 701 CG1 ILE B 13 -5.560 -7.283 -2.991 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.225 -5.560 -1.745 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.562 -7.419 -1.864 1.00 0.50 C ATOM 0 H ILE B 13 -3.829 -8.673 -4.208 1.00 0.43 H new ATOM 0 HA ILE B 13 -3.550 -5.896 -4.342 1.00 0.44 H new ATOM 0 HB ILE B 13 -3.778 -7.642 -1.862 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -5.928 -6.548 -3.706 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.489 -8.234 -3.519 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -4.901 -5.673 -0.897 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.229 -5.305 -1.383 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -4.589 -4.765 -2.396 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.529 -7.716 -2.271 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.217 -8.175 -1.159 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -6.663 -6.463 -1.350 1.00 0.50 H new ATOM 715 N ASP B 14 -1.144 -7.520 -2.739 1.00 0.40 N ATOM 716 CA ASP B 14 0.222 -7.406 -2.233 1.00 0.43 C ATOM 717 C ASP B 14 1.108 -6.655 -3.220 1.00 0.46 C ATOM 718 O ASP B 14 2.033 -5.944 -2.824 1.00 0.48 O ATOM 719 CB ASP B 14 0.804 -8.794 -1.963 1.00 0.44 C ATOM 720 CG ASP B 14 1.748 -8.805 -0.777 1.00 0.51 C ATOM 721 OD1 ASP B 14 1.631 -7.907 0.083 1.00 1.13 O ATOM 722 OD2 ASP B 14 2.605 -9.711 -0.709 1.00 1.32 O ATOM 0 H ASP B 14 -1.536 -8.460 -2.683 1.00 0.40 H new ATOM 0 HA ASP B 14 0.191 -6.843 -1.300 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.009 -9.497 -1.783 1.00 0.44 H new ATOM 0 HB3 ASP B 14 1.335 -9.141 -2.850 1.00 0.44 H new ATOM 727 N HIS B 15 0.814 -6.810 -4.505 1.00 0.47 N ATOM 728 CA HIS B 15 1.581 -6.137 -5.544 1.00 0.52 C ATOM 729 C HIS B 15 1.190 -4.668 -5.628 1.00 0.53 C ATOM 730 O HIS B 15 1.996 -3.819 -6.008 1.00 0.56 O ATOM 731 CB HIS B 15 1.355 -6.814 -6.896 1.00 0.56 C ATOM 732 CG HIS B 15 2.451 -6.556 -7.882 1.00 0.76 C ATOM 733 ND1 HIS B 15 3.756 -6.305 -7.511 1.00 0.92 N ATOM 734 CD2 HIS B 15 2.433 -6.509 -9.237 1.00 1.01 C ATOM 735 CE1 HIS B 15 4.491 -6.115 -8.591 1.00 1.12 C ATOM 736 NE2 HIS B 15 3.713 -6.234 -9.651 1.00 1.19 N ATOM 0 H HIS B 15 0.053 -7.394 -4.851 1.00 0.47 H new ATOM 0 HA HIS B 15 2.638 -6.205 -5.287 1.00 0.52 H new ATOM 0 HB2 HIS B 15 1.259 -7.889 -6.744 1.00 0.56 H new ATOM 0 HB3 HIS B 15 0.411 -6.466 -7.315 1.00 0.56 H new ATOM 0 HD2 HIS B 15 1.573 -6.660 -9.872 1.00 1.01 H new ATOM 0 HE1 HIS B 15 5.549 -5.899 -8.605 1.00 1.12 H new ATOM 0 HE2 HIS B 15 4.014 -6.137 -10.621 1.00 1.19 H new ATOM 745 N GLU B 16 -0.056 -4.376 -5.268 1.00 0.52 N ATOM 746 CA GLU B 16 -0.557 -3.010 -5.303 1.00 0.56 C ATOM 747 C GLU B 16 -0.197 -2.265 -4.022 1.00 0.57 C ATOM 748 O GLU B 16 0.033 -1.057 -4.040 1.00 0.64 O ATOM 749 CB GLU B 16 -2.074 -3.004 -5.501 1.00 0.58 C ATOM 750 CG GLU B 16 -2.556 -4.008 -6.535 1.00 0.59 C ATOM 751 CD GLU B 16 -4.044 -4.281 -6.434 1.00 1.29 C ATOM 752 OE1 GLU B 16 -4.792 -3.357 -6.048 1.00 2.03 O ATOM 753 OE2 GLU B 16 -4.462 -5.416 -6.741 1.00 1.99 O ATOM 0 H GLU B 16 -0.735 -5.067 -4.949 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.087 -2.500 -6.143 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -2.557 -3.216 -4.547 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.389 -2.005 -5.802 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.326 -3.635 -7.533 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -2.010 -4.943 -6.410 1.00 0.59 H new ATOM 760 N ILE B 17 -0.143 -2.998 -2.916 1.00 0.53 N ATOM 761 CA ILE B 17 0.194 -2.416 -1.623 1.00 0.57 C ATOM 762 C ILE B 17 1.635 -1.916 -1.618 1.00 0.57 C ATOM 763 O ILE B 17 1.955 -0.903 -0.994 1.00 0.61 O ATOM 764 CB ILE B 17 0.018 -3.443 -0.485 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.357 -4.104 -0.573 1.00 0.58 C ATOM 766 CG2 ILE B 17 0.203 -2.776 0.871 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.396 -5.497 0.016 1.00 1.06 C ATOM 0 H ILE B 17 -0.329 -4.001 -2.889 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.486 -1.580 -1.457 1.00 0.57 H new ATOM 0 HB ILE B 17 0.781 -4.214 -0.595 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.085 -3.479 -0.056 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -1.662 -4.151 -1.618 1.00 0.58 H new ATOM 0 HG21 ILE B 17 0.075 -3.516 1.661 1.00 0.66 H new ATOM 0 HG22 ILE B 17 1.204 -2.349 0.933 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.537 -1.985 0.991 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.402 -5.905 -0.081 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -0.692 -6.137 -0.516 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.122 -5.454 1.070 1.00 1.06 H new ATOM 779 N ALA B 18 2.499 -2.643 -2.322 1.00 0.53 N ATOM 780 CA ALA B 18 3.910 -2.291 -2.408 1.00 0.55 C ATOM 781 C ALA B 18 4.141 -1.150 -3.392 1.00 0.55 C ATOM 782 O ALA B 18 4.992 -0.288 -3.170 1.00 0.57 O ATOM 783 CB ALA B 18 4.728 -3.509 -2.811 1.00 0.58 C ATOM 0 H ALA B 18 2.243 -3.482 -2.842 1.00 0.53 H new ATOM 0 HA ALA B 18 4.233 -1.952 -1.424 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.781 -3.236 -2.873 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.600 -4.296 -2.067 1.00 0.58 H new ATOM 0 HB3 ALA B 18 4.389 -3.870 -3.782 1.00 0.58 H new ATOM 789 N ASP B 19 3.379 -1.148 -4.483 1.00 0.55 N ATOM 790 CA ASP B 19 3.504 -0.109 -5.501 1.00 0.57 C ATOM 791 C ASP B 19 3.373 1.278 -4.881 1.00 0.55 C ATOM 792 O ASP B 19 4.155 2.183 -5.181 1.00 0.57 O ATOM 793 CB ASP B 19 2.443 -0.298 -6.586 1.00 0.61 C ATOM 794 CG ASP B 19 2.865 -1.304 -7.639 1.00 0.93 C ATOM 795 OD1 ASP B 19 4.050 -1.289 -8.033 1.00 1.57 O ATOM 796 OD2 ASP B 19 2.010 -2.105 -8.071 1.00 1.58 O ATOM 0 H ASP B 19 2.670 -1.853 -4.684 1.00 0.55 H new ATOM 0 HA ASP B 19 4.493 -0.194 -5.952 1.00 0.57 H new ATOM 0 HB2 ASP B 19 1.511 -0.627 -6.126 1.00 0.61 H new ATOM 0 HB3 ASP B 19 2.241 0.661 -7.064 1.00 0.61 H new ATOM 801 N LEU B 20 2.383 1.439 -4.012 1.00 0.52 N ATOM 802 CA LEU B 20 2.151 2.714 -3.346 1.00 0.52 C ATOM 803 C LEU B 20 3.298 3.049 -2.400 1.00 0.50 C ATOM 804 O LEU B 20 3.857 4.145 -2.451 1.00 0.50 O ATOM 805 CB LEU B 20 0.830 2.683 -2.576 1.00 0.57 C ATOM 806 CG LEU B 20 -0.338 2.007 -3.301 1.00 0.58 C ATOM 807 CD1 LEU B 20 -1.659 2.436 -2.683 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.316 2.326 -4.790 1.00 0.62 C ATOM 0 H LEU B 20 1.728 0.702 -3.752 1.00 0.52 H new ATOM 0 HA LEU B 20 2.096 3.489 -4.111 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.993 2.169 -1.629 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.544 3.707 -2.338 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.232 0.928 -3.188 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.481 1.949 -3.207 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.679 2.150 -1.631 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -1.766 3.518 -2.767 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.156 1.834 -5.280 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.394 3.404 -4.932 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.618 1.969 -5.225 1.00 0.62 H new ATOM 820 N GLN B 21 3.642 2.101 -1.532 1.00 0.51 N ATOM 821 CA GLN B 21 4.722 2.298 -0.570 1.00 0.52 C ATOM 822 C GLN B 21 5.985 2.812 -1.257 1.00 0.51 C ATOM 823 O GLN B 21 6.726 3.617 -0.692 1.00 0.51 O ATOM 824 CB GLN B 21 5.023 0.989 0.164 1.00 0.56 C ATOM 825 CG GLN B 21 5.379 1.181 1.629 1.00 0.88 C ATOM 826 CD GLN B 21 6.560 0.331 2.059 1.00 1.31 C ATOM 827 OE1 GLN B 21 6.468 -0.443 3.010 1.00 1.98 O ATOM 828 NE2 GLN B 21 7.678 0.474 1.357 1.00 1.93 N ATOM 0 H GLN B 21 3.188 1.189 -1.475 1.00 0.51 H new ATOM 0 HA GLN B 21 4.396 3.047 0.152 1.00 0.52 H new ATOM 0 HB2 GLN B 21 4.155 0.334 0.093 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.847 0.482 -0.338 1.00 0.56 H new ATOM 0 HG2 GLN B 21 5.608 2.231 1.809 1.00 0.88 H new ATOM 0 HG3 GLN B 21 4.514 0.933 2.245 1.00 0.88 H new ATOM 0 HE21 GLN B 21 7.709 1.128 0.575 1.00 1.93 H new ATOM 0 HE22 GLN B 21 8.506 -0.071 1.600 1.00 1.93 H new ATOM 837 N ALA B 22 6.219 2.345 -2.478 1.00 0.52 N ATOM 838 CA ALA B 22 7.388 2.761 -3.243 1.00 0.55 C ATOM 839 C ALA B 22 7.270 4.220 -3.671 1.00 0.54 C ATOM 840 O ALA B 22 8.265 4.941 -3.737 1.00 0.62 O ATOM 841 CB ALA B 22 7.568 1.865 -4.460 1.00 0.60 C ATOM 0 H ALA B 22 5.615 1.679 -2.959 1.00 0.52 H new ATOM 0 HA ALA B 22 8.265 2.666 -2.603 1.00 0.55 H new ATOM 0 HB1 ALA B 22 8.445 2.187 -5.022 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.704 0.833 -4.135 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.685 1.932 -5.095 1.00 0.60 H new ATOM 847 N LYS B 23 6.045 4.645 -3.960 1.00 0.54 N ATOM 848 CA LYS B 23 5.792 6.019 -4.381 1.00 0.55 C ATOM 849 C LYS B 23 6.102 7.002 -3.257 1.00 0.49 C ATOM 850 O LYS B 23 6.538 8.126 -3.505 1.00 0.55 O ATOM 851 CB LYS B 23 4.336 6.177 -4.823 1.00 0.59 C ATOM 852 CG LYS B 23 4.116 5.893 -6.301 1.00 0.69 C ATOM 853 CD LYS B 23 2.794 5.182 -6.541 1.00 0.76 C ATOM 854 CE LYS B 23 1.706 6.157 -6.962 1.00 0.96 C ATOM 855 NZ LYS B 23 1.801 6.506 -8.406 1.00 1.43 N ATOM 0 H LYS B 23 5.212 4.059 -3.911 1.00 0.54 H new ATOM 0 HA LYS B 23 6.449 6.240 -5.222 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.711 5.505 -4.235 1.00 0.59 H new ATOM 0 HB3 LYS B 23 4.006 7.192 -4.603 1.00 0.59 H new ATOM 0 HG2 LYS B 23 4.133 6.829 -6.859 1.00 0.69 H new ATOM 0 HG3 LYS B 23 4.934 5.281 -6.681 1.00 0.69 H new ATOM 0 HD2 LYS B 23 2.923 4.423 -7.313 1.00 0.76 H new ATOM 0 HD3 LYS B 23 2.488 4.664 -5.632 1.00 0.76 H new ATOM 0 HE2 LYS B 23 0.728 5.720 -6.758 1.00 0.96 H new ATOM 0 HE3 LYS B 23 1.781 7.065 -6.363 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 1.042 7.173 -8.653 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 2.724 6.946 -8.597 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 1.704 5.643 -8.979 1.00 1.43 H new ATOM 869 N ARG B 24 5.871 6.574 -2.020 1.00 0.45 N ATOM 870 CA ARG B 24 6.124 7.422 -0.859 1.00 0.47 C ATOM 871 C ARG B 24 7.622 7.602 -0.623 1.00 0.52 C ATOM 872 O ARG B 24 8.089 8.711 -0.365 1.00 0.60 O ATOM 873 CB ARG B 24 5.470 6.822 0.386 1.00 0.55 C ATOM 874 CG ARG B 24 4.212 7.554 0.820 1.00 1.05 C ATOM 875 CD ARG B 24 3.950 7.384 2.308 1.00 1.09 C ATOM 876 NE ARG B 24 3.993 8.660 3.022 1.00 1.29 N ATOM 877 CZ ARG B 24 4.858 8.948 3.995 1.00 1.81 C ATOM 878 NH1 ARG B 24 5.768 8.060 4.379 1.00 2.28 N ATOM 879 NH2 ARG B 24 4.814 10.134 4.585 1.00 2.12 N ATOM 0 H ARG B 24 5.510 5.647 -1.795 1.00 0.45 H new ATOM 0 HA ARG B 24 5.689 8.402 -1.058 1.00 0.47 H new ATOM 0 HB2 ARG B 24 5.225 5.778 0.191 1.00 0.55 H new ATOM 0 HB3 ARG B 24 6.189 6.833 1.206 1.00 0.55 H new ATOM 0 HG2 ARG B 24 4.308 8.614 0.586 1.00 1.05 H new ATOM 0 HG3 ARG B 24 3.359 7.179 0.255 1.00 1.05 H new ATOM 0 HD2 ARG B 24 2.974 6.920 2.454 1.00 1.09 H new ATOM 0 HD3 ARG B 24 4.692 6.707 2.731 1.00 1.09 H new ATOM 0 HE ARG B 24 3.317 9.377 2.758 1.00 1.29 H new ATOM 0 HH11 ARG B 24 5.811 7.146 3.928 1.00 2.28 H new ATOM 0 HH12 ARG B 24 6.424 8.292 5.125 1.00 2.28 H new ATOM 0 HH21 ARG B 24 4.120 10.823 4.294 1.00 2.12 H new ATOM 0 HH22 ARG B 24 5.474 10.358 5.330 1.00 2.12 H new ATOM 893 N THR B 25 8.367 6.505 -0.710 1.00 0.52 N ATOM 894 CA THR B 25 9.810 6.542 -0.500 1.00 0.60 C ATOM 895 C THR B 25 10.489 7.438 -1.526 1.00 0.61 C ATOM 896 O THR B 25 11.209 8.371 -1.170 1.00 0.67 O ATOM 897 CB THR B 25 10.395 5.133 -0.585 1.00 0.64 C ATOM 898 OG1 THR B 25 9.387 4.156 -0.389 1.00 0.70 O ATOM 899 CG2 THR B 25 11.487 4.877 0.429 1.00 0.75 C ATOM 0 H THR B 25 7.996 5.580 -0.924 1.00 0.52 H new ATOM 0 HA THR B 25 9.992 6.950 0.494 1.00 0.60 H new ATOM 0 HB THR B 25 10.825 5.060 -1.584 1.00 0.64 H new ATOM 0 HG1 THR B 25 9.782 3.261 -0.449 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.859 3.859 0.314 1.00 0.75 H new ATOM 0 HG22 THR B 25 12.304 5.581 0.270 1.00 0.75 H new ATOM 0 HG23 THR B 25 11.087 5.006 1.435 1.00 0.75 H new ATOM 907 N ARG B 26 10.258 7.149 -2.803 1.00 0.61 N ATOM 908 CA ARG B 26 10.852 7.931 -3.883 1.00 0.68 C ATOM 909 C ARG B 26 10.627 9.419 -3.645 1.00 0.64 C ATOM 910 O ARG B 26 11.531 10.237 -3.834 1.00 0.71 O ATOM 911 CB ARG B 26 10.261 7.513 -5.232 1.00 0.72 C ATOM 912 CG ARG B 26 8.779 7.819 -5.373 1.00 0.67 C ATOM 913 CD ARG B 26 8.269 7.472 -6.762 1.00 1.10 C ATOM 914 NE ARG B 26 8.797 8.375 -7.781 1.00 1.56 N ATOM 915 CZ ARG B 26 8.444 9.653 -7.893 1.00 2.14 C ATOM 916 NH1 ARG B 26 7.562 10.182 -7.053 1.00 2.60 N ATOM 917 NH2 ARG B 26 8.974 10.406 -8.847 1.00 2.89 N ATOM 0 H ARG B 26 9.665 6.380 -3.115 1.00 0.61 H new ATOM 0 HA ARG B 26 11.925 7.740 -3.900 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.805 8.020 -6.029 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.416 6.443 -5.371 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.218 7.257 -4.627 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.604 8.876 -5.173 1.00 0.67 H new ATOM 0 HD2 ARG B 26 8.550 6.447 -7.005 1.00 1.10 H new ATOM 0 HD3 ARG B 26 7.180 7.515 -6.769 1.00 1.10 H new ATOM 0 HE ARG B 26 9.476 8.004 -8.446 1.00 1.56 H new ATOM 0 HH11 ARG B 26 7.151 9.608 -6.317 1.00 2.60 H new ATOM 0 HH12 ARG B 26 7.295 11.162 -7.144 1.00 2.60 H new ATOM 0 HH21 ARG B 26 9.652 10.006 -9.495 1.00 2.89 H new ATOM 0 HH22 ARG B 26 8.703 11.386 -8.933 1.00 2.89 H new ATOM 931 N LEU B 27 9.421 9.761 -3.211 1.00 0.57 N ATOM 932 CA LEU B 27 9.083 11.146 -2.927 1.00 0.55 C ATOM 933 C LEU B 27 9.926 11.660 -1.768 1.00 0.56 C ATOM 934 O LEU B 27 10.390 12.800 -1.781 1.00 0.61 O ATOM 935 CB LEU B 27 7.595 11.282 -2.600 1.00 0.51 C ATOM 936 CG LEU B 27 6.691 11.571 -3.799 1.00 0.60 C ATOM 937 CD1 LEU B 27 5.229 11.533 -3.384 1.00 1.38 C ATOM 938 CD2 LEU B 27 7.036 12.917 -4.417 1.00 1.34 C ATOM 0 H LEU B 27 8.663 9.098 -3.049 1.00 0.57 H new ATOM 0 HA LEU B 27 9.295 11.744 -3.813 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.258 10.361 -2.124 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.471 12.082 -1.870 1.00 0.51 H new ATOM 0 HG LEU B 27 6.857 10.798 -4.549 1.00 0.60 H new ATOM 0 HD11 LEU B 27 4.600 11.741 -4.249 1.00 1.38 H new ATOM 0 HD12 LEU B 27 4.988 10.546 -2.989 1.00 1.38 H new ATOM 0 HD13 LEU B 27 5.049 12.285 -2.616 1.00 1.38 H new ATOM 0 HD21 LEU B 27 6.382 13.105 -5.269 1.00 1.34 H new ATOM 0 HD22 LEU B 27 6.900 13.704 -3.675 1.00 1.34 H new ATOM 0 HD23 LEU B 27 8.073 12.909 -4.751 1.00 1.34 H new ATOM 950 N VAL B 28 10.136 10.805 -0.770 1.00 0.57 N ATOM 951 CA VAL B 28 10.939 11.177 0.386 1.00 0.63 C ATOM 952 C VAL B 28 12.361 11.501 -0.044 1.00 0.73 C ATOM 953 O VAL B 28 12.954 12.478 0.414 1.00 0.79 O ATOM 954 CB VAL B 28 10.977 10.058 1.439 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.695 10.529 2.696 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.569 9.580 1.766 1.00 0.63 C ATOM 0 H VAL B 28 9.763 9.856 -0.740 1.00 0.57 H new ATOM 0 HA VAL B 28 10.473 12.056 0.833 1.00 0.63 H new ATOM 0 HB VAL B 28 11.533 9.216 1.026 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.711 9.723 3.429 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.717 10.813 2.446 1.00 0.77 H new ATOM 0 HG13 VAL B 28 11.171 11.389 3.114 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.618 8.788 2.513 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.984 10.412 2.157 1.00 0.63 H new ATOM 0 HG23 VAL B 28 9.096 9.197 0.862 1.00 0.63 H new ATOM 966 N GLN B 29 12.897 10.680 -0.942 1.00 0.80 N ATOM 967 CA GLN B 29 14.245 10.886 -1.453 1.00 0.92 C ATOM 968 C GLN B 29 14.381 12.307 -1.980 1.00 0.94 C ATOM 969 O GLN B 29 15.434 12.934 -1.854 1.00 1.02 O ATOM 970 CB GLN B 29 14.559 9.879 -2.561 1.00 1.05 C ATOM 971 CG GLN B 29 15.269 8.630 -2.063 1.00 1.34 C ATOM 972 CD GLN B 29 14.520 7.356 -2.405 1.00 1.63 C ATOM 973 OE1 GLN B 29 14.767 6.736 -3.439 1.00 2.33 O ATOM 974 NE2 GLN B 29 13.598 6.959 -1.535 1.00 1.99 N ATOM 0 H GLN B 29 12.418 9.867 -1.330 1.00 0.80 H new ATOM 0 HA GLN B 29 14.957 10.735 -0.641 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.630 9.588 -3.050 1.00 1.05 H new ATOM 0 HB3 GLN B 29 15.179 10.363 -3.316 1.00 1.05 H new ATOM 0 HG2 GLN B 29 16.268 8.587 -2.497 1.00 1.34 H new ATOM 0 HG3 GLN B 29 15.394 8.694 -0.982 1.00 1.34 H new ATOM 0 HE21 GLN B 29 13.426 7.504 -0.690 1.00 1.99 H new ATOM 0 HE22 GLN B 29 13.062 6.109 -1.712 1.00 1.99 H new ATOM 983 N GLN B 30 13.295 12.814 -2.557 1.00 0.93 N ATOM 984 CA GLN B 30 13.276 14.169 -3.087 1.00 1.05 C ATOM 985 C GLN B 30 13.368 15.182 -1.952 1.00 1.03 C ATOM 986 O GLN B 30 13.931 16.264 -2.117 1.00 1.16 O ATOM 987 CB GLN B 30 12.005 14.408 -3.905 1.00 1.14 C ATOM 988 CG GLN B 30 11.879 13.496 -5.115 1.00 1.56 C ATOM 989 CD GLN B 30 12.324 14.167 -6.399 1.00 1.85 C ATOM 990 OE1 GLN B 30 13.432 13.934 -6.883 1.00 2.32 O ATOM 991 NE2 GLN B 30 11.460 15.005 -6.959 1.00 2.39 N ATOM 0 H GLN B 30 12.418 12.305 -2.668 1.00 0.93 H new ATOM 0 HA GLN B 30 14.139 14.295 -3.741 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.137 14.266 -3.261 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.988 15.445 -4.239 1.00 1.14 H new ATOM 0 HG2 GLN B 30 12.476 12.598 -4.953 1.00 1.56 H new ATOM 0 HG3 GLN B 30 10.842 13.175 -5.217 1.00 1.56 H new ATOM 0 HE21 GLN B 30 10.552 15.168 -6.523 1.00 2.39 H new ATOM 0 HE22 GLN B 30 11.704 15.486 -7.825 1.00 2.39 H new ATOM 1000 N HIS B 31 12.819 14.821 -0.792 1.00 0.92 N ATOM 1001 CA HIS B 31 12.856 15.704 0.371 1.00 1.01 C ATOM 1002 C HIS B 31 13.175 14.922 1.644 1.00 1.11 C ATOM 1003 O HIS B 31 12.278 14.572 2.411 1.00 1.33 O ATOM 1004 CB HIS B 31 11.531 16.454 0.532 1.00 1.26 C ATOM 1005 CG HIS B 31 10.361 15.562 0.796 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.923 14.622 -0.104 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.533 15.471 1.864 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.874 13.995 0.392 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.618 14.488 1.589 1.00 3.18 N ATOM 0 H HIS B 31 12.347 13.930 -0.634 1.00 0.92 H new ATOM 0 HA HIS B 31 13.649 16.433 0.206 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.625 17.167 1.351 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.339 17.032 -0.372 1.00 1.26 H new ATOM 0 HD1 HIS B 31 10.344 14.437 -1.015 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.584 16.063 2.766 1.00 2.73 H new ATOM 0 HE1 HIS B 31 8.318 13.210 -0.099 1.00 2.71 H new