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 Set 1.1: B 21 GLN : amide:sc= 0.184 X(o=-0.025,f=-0.21) USER MOD Set 1.2: B 25 THR OG1 : rot 180:sc= -0.209 USER MOD Single : A 8 GLN : amide:sc= -0.039 X(o=-0.039,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0129) USER MOD Single : A 15 HIS : no HE2:sc= 0.108 K(o=0.11,f=-2.8!) USER MOD Single : A 21 GLN : amide:sc= -0.167 K(o=-0.17,f=-2.4!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 84:sc= 0.978 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= -0.17 X(o=-0.17,f=-0.38) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 29 GLN : amide:sc= -1.58 K(o=-1.6,f=-7!) USER MOD Single : B 30 GLN : amide:sc= -1.08 K(o=-1.1,f=-1.7!) USER MOD Single : B 31 HIS : no HE2:sc= -2.49! C(o=-2.5!,f=-8.7!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 5.681 16.708 0.754 1.00 0.66 N ATOM 72 CA GLU A 7 5.216 15.945 1.906 1.00 0.63 C ATOM 73 C GLU A 7 3.698 15.795 1.879 1.00 0.59 C ATOM 74 O GLU A 7 3.146 14.865 2.466 1.00 0.56 O ATOM 75 CB GLU A 7 5.651 16.626 3.205 1.00 0.76 C ATOM 76 CG GLU A 7 6.049 15.650 4.299 1.00 0.78 C ATOM 77 CD GLU A 7 6.266 16.330 5.637 1.00 1.41 C ATOM 78 OE1 GLU A 7 5.267 16.754 6.256 1.00 2.15 O ATOM 79 OE2 GLU A 7 7.434 16.440 6.064 1.00 1.96 O ATOM 0 HA GLU A 7 5.663 14.952 1.859 1.00 0.63 H new ATOM 0 HB2 GLU A 7 6.492 17.287 2.995 1.00 0.76 H new ATOM 0 HB3 GLU A 7 4.836 17.253 3.567 1.00 0.76 H new ATOM 0 HG2 GLU A 7 5.274 14.891 4.403 1.00 0.78 H new ATOM 0 HG3 GLU A 7 6.963 15.134 4.005 1.00 0.78 H new ATOM 86 N GLN A 8 3.029 16.713 1.191 1.00 0.64 N ATOM 87 CA GLN A 8 1.577 16.674 1.083 1.00 0.64 C ATOM 88 C GLN A 8 1.151 15.628 0.061 1.00 0.58 C ATOM 89 O GLN A 8 0.190 14.887 0.273 1.00 0.60 O ATOM 90 CB GLN A 8 1.040 18.049 0.681 1.00 0.74 C ATOM 91 CG GLN A 8 -0.464 18.188 0.854 1.00 1.08 C ATOM 92 CD GLN A 8 -1.216 18.059 -0.456 1.00 1.55 C ATOM 93 OE1 GLN A 8 -2.011 17.137 -0.640 1.00 2.21 O ATOM 94 NE2 GLN A 8 -0.966 18.984 -1.376 1.00 2.21 N ATOM 0 H GLN A 8 3.469 17.492 0.701 1.00 0.64 H new ATOM 0 HA GLN A 8 1.163 16.404 2.055 1.00 0.64 H new ATOM 0 HB2 GLN A 8 1.538 18.813 1.277 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.297 18.240 -0.361 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.818 17.426 1.548 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.686 19.156 1.303 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -0.299 19.731 -1.180 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -1.441 18.948 -2.278 1.00 2.21 H new ATOM 103 N LYS A 9 1.881 15.572 -1.047 1.00 0.56 N ATOM 104 CA LYS A 9 1.591 14.615 -2.106 1.00 0.54 C ATOM 105 C LYS A 9 1.714 13.186 -1.591 1.00 0.47 C ATOM 106 O LYS A 9 0.916 12.318 -1.945 1.00 0.52 O ATOM 107 CB LYS A 9 2.538 14.828 -3.289 1.00 0.59 C ATOM 108 CG LYS A 9 1.881 14.603 -4.641 1.00 0.86 C ATOM 109 CD LYS A 9 2.089 15.788 -5.570 1.00 1.16 C ATOM 110 CE LYS A 9 3.236 15.543 -6.538 1.00 1.65 C ATOM 111 NZ LYS A 9 4.557 15.573 -5.853 1.00 2.42 N ATOM 0 H LYS A 9 2.679 16.179 -1.235 1.00 0.56 H new ATOM 0 HA LYS A 9 0.566 14.776 -2.439 1.00 0.54 H new ATOM 0 HB2 LYS A 9 2.932 15.844 -3.250 1.00 0.59 H new ATOM 0 HB3 LYS A 9 3.388 14.152 -3.190 1.00 0.59 H new ATOM 0 HG2 LYS A 9 2.292 13.704 -5.100 1.00 0.86 H new ATOM 0 HG3 LYS A 9 0.813 14.431 -4.503 1.00 0.86 H new ATOM 0 HD2 LYS A 9 1.173 15.978 -6.130 1.00 1.16 H new ATOM 0 HD3 LYS A 9 2.293 16.682 -4.981 1.00 1.16 H new ATOM 0 HE2 LYS A 9 3.101 14.577 -7.024 1.00 1.65 H new ATOM 0 HE3 LYS A 9 3.217 16.299 -7.323 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 5.308 15.352 -6.537 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 4.720 16.520 -5.454 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 4.567 14.869 -5.088 1.00 2.42 H new ATOM 125 N ILE A 10 2.716 12.949 -0.751 1.00 0.42 N ATOM 126 CA ILE A 10 2.932 11.623 -0.189 1.00 0.38 C ATOM 127 C ILE A 10 1.821 11.252 0.782 1.00 0.38 C ATOM 128 O ILE A 10 1.325 10.129 0.764 1.00 0.38 O ATOM 129 CB ILE A 10 4.282 11.508 0.540 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.484 12.666 1.517 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.424 11.445 -0.461 1.00 0.46 C ATOM 132 CD1 ILE A 10 5.682 12.486 2.422 1.00 0.95 C ATOM 0 H ILE A 10 3.387 13.654 -0.446 1.00 0.42 H new ATOM 0 HA ILE A 10 2.933 10.934 -1.034 1.00 0.38 H new ATOM 0 HB ILE A 10 4.275 10.583 1.117 1.00 0.40 H new ATOM 0 HG12 ILE A 10 4.600 13.592 0.953 1.00 0.44 H new ATOM 0 HG13 ILE A 10 3.589 12.776 2.129 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.371 11.364 0.072 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.295 10.576 -1.106 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.426 12.350 -1.068 1.00 0.46 H new ATOM 0 HD11 ILE A 10 5.766 13.344 3.089 1.00 0.95 H new ATOM 0 HD12 ILE A 10 5.559 11.578 3.012 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.586 12.406 1.818 1.00 0.95 H new ATOM 144 N ASP A 11 1.426 12.204 1.626 1.00 0.41 N ATOM 145 CA ASP A 11 0.362 11.963 2.595 1.00 0.46 C ATOM 146 C ASP A 11 -0.846 11.354 1.899 1.00 0.46 C ATOM 147 O ASP A 11 -1.547 10.504 2.455 1.00 0.50 O ATOM 148 CB ASP A 11 -0.032 13.269 3.290 1.00 0.54 C ATOM 149 CG ASP A 11 0.673 13.452 4.620 1.00 0.75 C ATOM 150 OD1 ASP A 11 0.241 12.829 5.612 1.00 1.32 O ATOM 151 OD2 ASP A 11 1.657 14.218 4.668 1.00 1.48 O ATOM 0 H ASP A 11 1.824 13.142 1.658 1.00 0.41 H new ATOM 0 HA ASP A 11 0.726 11.265 3.349 1.00 0.46 H new ATOM 0 HB2 ASP A 11 0.204 14.110 2.638 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -1.110 13.282 3.449 1.00 0.54 H new ATOM 156 N ASP A 12 -1.062 11.778 0.660 1.00 0.46 N ATOM 157 CA ASP A 12 -2.166 11.263 -0.135 1.00 0.51 C ATOM 158 C ASP A 12 -1.921 9.796 -0.445 1.00 0.48 C ATOM 159 O ASP A 12 -2.803 8.950 -0.278 1.00 0.52 O ATOM 160 CB ASP A 12 -2.313 12.060 -1.432 1.00 0.56 C ATOM 161 CG ASP A 12 -3.643 11.812 -2.116 1.00 0.70 C ATOM 162 OD1 ASP A 12 -3.991 10.632 -2.331 1.00 1.28 O ATOM 163 OD2 ASP A 12 -4.339 12.799 -2.435 1.00 1.41 O ATOM 0 H ASP A 12 -0.488 12.475 0.186 1.00 0.46 H new ATOM 0 HA ASP A 12 -3.091 11.365 0.433 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -2.212 13.123 -1.215 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -1.503 11.795 -2.112 1.00 0.56 H new ATOM 168 N ILE A 13 -0.701 9.499 -0.873 1.00 0.43 N ATOM 169 CA ILE A 13 -0.315 8.136 -1.184 1.00 0.44 C ATOM 170 C ILE A 13 -0.440 7.260 0.055 1.00 0.44 C ATOM 171 O ILE A 13 -0.990 6.166 -0.003 1.00 0.47 O ATOM 172 CB ILE A 13 1.130 8.067 -1.715 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.316 9.051 -2.871 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.471 6.649 -2.152 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.675 8.966 -3.532 1.00 0.47 C ATOM 0 H ILE A 13 0.038 10.189 -1.012 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.986 7.772 -1.962 1.00 0.44 H new ATOM 0 HB ILE A 13 1.811 8.347 -0.912 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.546 8.867 -3.620 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.165 10.065 -2.501 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.495 6.619 -2.524 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.374 5.973 -1.302 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.788 6.338 -2.943 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.732 9.693 -4.342 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.451 9.180 -2.797 1.00 0.47 H new ATOM 0 HD13 ILE A 13 2.822 7.963 -3.934 1.00 0.47 H new ATOM 187 N ASP A 14 0.065 7.760 1.182 1.00 0.43 N ATOM 188 CA ASP A 14 0.002 7.028 2.445 1.00 0.47 C ATOM 189 C ASP A 14 -1.409 6.512 2.705 1.00 0.51 C ATOM 190 O ASP A 14 -1.592 5.452 3.303 1.00 0.55 O ATOM 191 CB ASP A 14 0.448 7.925 3.600 1.00 0.49 C ATOM 192 CG ASP A 14 1.224 7.163 4.657 1.00 0.61 C ATOM 193 OD1 ASP A 14 1.990 6.249 4.286 1.00 1.26 O ATOM 194 OD2 ASP A 14 1.067 7.482 5.854 1.00 1.29 O ATOM 0 H ASP A 14 0.522 8.669 1.246 1.00 0.43 H new ATOM 0 HA ASP A 14 0.675 6.174 2.375 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.067 8.733 3.211 1.00 0.49 H new ATOM 0 HB3 ASP A 14 -0.427 8.386 4.057 1.00 0.49 H new ATOM 199 N HIS A 15 -2.402 7.265 2.244 1.00 0.51 N ATOM 200 CA HIS A 15 -3.792 6.876 2.420 1.00 0.56 C ATOM 201 C HIS A 15 -4.156 5.762 1.446 1.00 0.57 C ATOM 202 O HIS A 15 -5.029 4.938 1.723 1.00 0.62 O ATOM 203 CB HIS A 15 -4.712 8.077 2.204 1.00 0.59 C ATOM 204 CG HIS A 15 -6.113 7.852 2.680 1.00 0.73 C ATOM 205 ND1 HIS A 15 -6.566 6.631 3.135 1.00 0.87 N ATOM 206 CD2 HIS A 15 -7.165 8.699 2.771 1.00 0.98 C ATOM 207 CE1 HIS A 15 -7.835 6.736 3.485 1.00 1.04 C ATOM 208 NE2 HIS A 15 -8.223 7.981 3.274 1.00 1.11 N ATOM 0 H HIS A 15 -2.268 8.146 1.747 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.922 6.512 3.439 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -4.296 8.941 2.722 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.733 8.322 1.142 1.00 0.59 H new ATOM 0 HD1 HIS A 15 -6.008 5.779 3.192 1.00 0.87 H new ATOM 0 HD2 HIS A 15 -7.172 9.744 2.499 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -8.451 5.940 3.877 1.00 1.04 H new ATOM 217 N GLU A 16 -3.479 5.744 0.303 1.00 0.54 N ATOM 218 CA GLU A 16 -3.728 4.735 -0.714 1.00 0.57 C ATOM 219 C GLU A 16 -2.940 3.463 -0.424 1.00 0.57 C ATOM 220 O GLU A 16 -3.399 2.359 -0.707 1.00 0.63 O ATOM 221 CB GLU A 16 -3.360 5.273 -2.098 1.00 0.56 C ATOM 222 CG GLU A 16 -3.817 6.703 -2.337 1.00 0.57 C ATOM 223 CD GLU A 16 -5.286 6.792 -2.700 1.00 1.30 C ATOM 224 OE1 GLU A 16 -6.130 6.730 -1.781 1.00 2.07 O ATOM 225 OE2 GLU A 16 -5.593 6.922 -3.904 1.00 1.99 O ATOM 0 H GLU A 16 -2.753 6.418 0.060 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.791 4.494 -0.697 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.278 5.220 -2.223 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.801 4.628 -2.858 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -3.632 7.295 -1.440 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.221 7.142 -3.137 1.00 0.57 H new ATOM 232 N ILE A 17 -1.752 3.629 0.146 1.00 0.54 N ATOM 233 CA ILE A 17 -0.894 2.500 0.480 1.00 0.57 C ATOM 234 C ILE A 17 -1.537 1.632 1.555 1.00 0.59 C ATOM 235 O ILE A 17 -1.373 0.412 1.568 1.00 0.62 O ATOM 236 CB ILE A 17 0.487 2.973 0.977 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.077 4.002 0.013 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.430 1.789 1.134 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.019 4.980 0.677 1.00 0.94 C ATOM 0 H ILE A 17 -1.360 4.539 0.387 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.762 1.916 -0.431 1.00 0.57 H new ATOM 0 HB ILE A 17 0.361 3.445 1.951 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.609 3.480 -0.782 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.264 4.555 -0.458 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.400 2.141 1.485 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.015 1.087 1.857 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.551 1.291 0.172 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.400 5.680 -0.066 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.486 5.529 1.453 1.00 0.94 H new ATOM 0 HD13 ILE A 17 2.852 4.437 1.124 1.00 0.94 H new ATOM 251 N ALA A 18 -2.271 2.276 2.457 1.00 0.58 N ATOM 252 CA ALA A 18 -2.944 1.575 3.543 1.00 0.61 C ATOM 253 C ALA A 18 -4.231 0.917 3.058 1.00 0.62 C ATOM 254 O ALA A 18 -4.584 -0.176 3.502 1.00 0.66 O ATOM 255 CB ALA A 18 -3.237 2.534 4.687 1.00 0.65 C ATOM 0 H ALA A 18 -2.415 3.286 2.456 1.00 0.58 H new ATOM 0 HA ALA A 18 -2.280 0.789 3.903 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.740 1.998 5.492 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -2.302 2.953 5.059 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.879 3.339 4.331 1.00 0.65 H new ATOM 261 N ASP A 19 -4.929 1.585 2.143 1.00 0.61 N ATOM 262 CA ASP A 19 -6.176 1.059 1.600 1.00 0.64 C ATOM 263 C ASP A 19 -5.973 -0.346 1.041 1.00 0.61 C ATOM 264 O ASP A 19 -6.764 -1.252 1.306 1.00 0.66 O ATOM 265 CB ASP A 19 -6.712 1.984 0.505 1.00 0.66 C ATOM 266 CG ASP A 19 -8.225 2.079 0.519 1.00 1.09 C ATOM 267 OD1 ASP A 19 -8.773 2.688 1.461 1.00 1.79 O ATOM 268 OD2 ASP A 19 -8.862 1.544 -0.413 1.00 1.64 O ATOM 0 H ASP A 19 -4.652 2.490 1.763 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.904 1.009 2.410 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -6.287 2.979 0.634 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -6.382 1.620 -0.468 1.00 0.66 H new ATOM 273 N LEU A 20 -4.903 -0.520 0.273 1.00 0.56 N ATOM 274 CA LEU A 20 -4.591 -1.815 -0.317 1.00 0.54 C ATOM 275 C LEU A 20 -4.245 -2.830 0.764 1.00 0.52 C ATOM 276 O LEU A 20 -4.782 -3.937 0.787 1.00 0.50 O ATOM 277 CB LEU A 20 -3.429 -1.689 -1.303 1.00 0.58 C ATOM 278 CG LEU A 20 -3.485 -0.468 -2.223 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.422 -0.572 -3.303 1.00 0.63 C ATOM 280 CD2 LEU A 20 -4.866 -0.324 -2.848 1.00 0.62 C ATOM 0 H LEU A 20 -4.238 0.219 0.045 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.474 -2.163 -0.854 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.497 -1.657 -0.739 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.398 -2.587 -1.919 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.289 0.421 -1.624 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -2.474 0.304 -3.950 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.437 -0.623 -2.840 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -2.592 -1.471 -3.895 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -4.882 0.551 -3.498 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.095 -1.215 -3.433 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.611 -0.205 -2.061 1.00 0.62 H new ATOM 292 N GLN A 21 -3.340 -2.444 1.660 1.00 0.54 N ATOM 293 CA GLN A 21 -2.916 -3.321 2.748 1.00 0.55 C ATOM 294 C GLN A 21 -4.119 -3.870 3.509 1.00 0.53 C ATOM 295 O GLN A 21 -4.161 -5.050 3.855 1.00 0.53 O ATOM 296 CB GLN A 21 -1.991 -2.568 3.706 1.00 0.60 C ATOM 297 CG GLN A 21 -0.853 -3.418 4.246 1.00 0.87 C ATOM 298 CD GLN A 21 -0.373 -2.952 5.607 1.00 1.25 C ATOM 299 OE1 GLN A 21 -0.985 -2.085 6.230 1.00 1.99 O ATOM 300 NE2 GLN A 21 0.729 -3.527 6.074 1.00 1.74 N ATOM 0 H GLN A 21 -2.886 -1.530 1.654 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.373 -4.160 2.313 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -1.574 -1.703 3.191 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -2.578 -2.189 4.542 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -1.180 -4.455 4.316 1.00 0.87 H new ATOM 0 HG3 GLN A 21 -0.020 -3.393 3.543 1.00 0.87 H new ATOM 0 HE21 GLN A 21 1.204 -4.242 5.523 1.00 1.74 H new ATOM 0 HE22 GLN A 21 1.100 -3.254 6.984 1.00 1.74 H new ATOM 309 N ALA A 22 -5.095 -3.006 3.762 1.00 0.55 N ATOM 310 CA ALA A 22 -6.301 -3.401 4.481 1.00 0.57 C ATOM 311 C ALA A 22 -7.000 -4.562 3.785 1.00 0.55 C ATOM 312 O ALA A 22 -7.416 -5.525 4.430 1.00 0.65 O ATOM 313 CB ALA A 22 -7.247 -2.217 4.615 1.00 0.65 C ATOM 0 H ALA A 22 -5.075 -2.026 3.480 1.00 0.55 H new ATOM 0 HA ALA A 22 -6.008 -3.733 5.477 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -8.143 -2.526 5.154 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -6.752 -1.416 5.164 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -7.525 -1.859 3.624 1.00 0.65 H new ATOM 319 N LYS A 23 -7.126 -4.464 2.468 1.00 0.53 N ATOM 320 CA LYS A 23 -7.774 -5.509 1.682 1.00 0.55 C ATOM 321 C LYS A 23 -7.030 -6.832 1.818 1.00 0.50 C ATOM 322 O LYS A 23 -7.643 -7.895 1.926 1.00 0.57 O ATOM 323 CB LYS A 23 -7.847 -5.098 0.210 1.00 0.61 C ATOM 324 CG LYS A 23 -8.872 -4.010 -0.066 1.00 0.70 C ATOM 325 CD LYS A 23 -8.359 -3.007 -1.088 1.00 0.79 C ATOM 326 CE LYS A 23 -8.172 -3.648 -2.453 1.00 0.96 C ATOM 327 NZ LYS A 23 -9.453 -3.738 -3.205 1.00 1.53 N ATOM 0 H LYS A 23 -6.789 -3.672 1.921 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.786 -5.642 2.064 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -6.865 -4.751 -0.111 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -8.088 -5.974 -0.392 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -9.795 -4.462 -0.430 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -9.115 -3.493 0.863 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -9.060 -2.177 -1.168 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -7.411 -2.591 -0.747 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -7.452 -3.068 -3.031 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -7.752 -4.646 -2.331 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -9.282 -4.181 -4.130 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -10.132 -4.313 -2.666 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -9.841 -2.783 -3.345 1.00 1.53 H new ATOM 341 N ARG A 24 -5.705 -6.761 1.816 1.00 0.46 N ATOM 342 CA ARG A 24 -4.878 -7.955 1.942 1.00 0.50 C ATOM 343 C ARG A 24 -4.978 -8.537 3.348 1.00 0.52 C ATOM 344 O ARG A 24 -5.055 -9.753 3.522 1.00 0.60 O ATOM 345 CB ARG A 24 -3.420 -7.627 1.614 1.00 0.61 C ATOM 346 CG ARG A 24 -2.481 -8.815 1.757 1.00 1.15 C ATOM 347 CD ARG A 24 -1.405 -8.811 0.682 1.00 1.41 C ATOM 348 NE ARG A 24 -1.296 -10.105 0.014 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.658 -11.154 0.529 1.00 2.38 C ATOM 350 NH1 ARG A 24 -0.072 -11.066 1.716 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.607 -12.295 -0.145 1.00 2.74 N ATOM 0 H ARG A 24 -5.180 -5.891 1.729 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.243 -8.698 1.233 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.362 -7.250 0.593 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -3.080 -6.825 2.270 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -2.013 -8.793 2.741 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.053 -9.741 1.697 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -1.631 -8.040 -0.055 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -0.446 -8.552 1.130 1.00 1.41 H new ATOM 0 HE ARG A 24 -1.734 -10.211 -0.901 1.00 1.70 H new ATOM 0 HH11 ARG A 24 -0.109 -10.191 2.239 1.00 2.89 H new ATOM 0 HH12 ARG A 24 0.415 -11.873 2.105 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -1.056 -12.369 -1.058 1.00 2.74 H new ATOM 0 HH22 ARG A 24 -0.118 -13.099 0.249 1.00 2.74 H new ATOM 365 N THR A 25 -4.975 -7.662 4.348 1.00 0.53 N ATOM 366 CA THR A 25 -5.061 -8.089 5.739 1.00 0.60 C ATOM 367 C THR A 25 -6.362 -8.834 6.008 1.00 0.59 C ATOM 368 O THR A 25 -6.352 -9.950 6.526 1.00 0.67 O ATOM 369 CB THR A 25 -4.955 -6.887 6.674 1.00 0.66 C ATOM 370 OG1 THR A 25 -4.061 -5.921 6.153 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.482 -7.248 8.064 1.00 0.81 C ATOM 0 H THR A 25 -4.914 -6.652 4.220 1.00 0.53 H new ATOM 0 HA THR A 25 -4.229 -8.767 5.928 1.00 0.60 H new ATOM 0 HB THR A 25 -5.967 -6.489 6.745 1.00 0.66 H new ATOM 0 HG1 THR A 25 -4.535 -5.347 5.515 1.00 0.77 H new ATOM 0 HG21 THR A 25 -4.429 -6.347 8.676 1.00 0.81 H new ATOM 0 HG22 THR A 25 -5.181 -7.953 8.515 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.494 -7.705 8.005 1.00 0.81 H new ATOM 379 N ARG A 26 -7.485 -8.212 5.659 1.00 0.56 N ATOM 380 CA ARG A 26 -8.794 -8.826 5.872 1.00 0.61 C ATOM 381 C ARG A 26 -8.817 -10.249 5.323 1.00 0.58 C ATOM 382 O ARG A 26 -9.372 -11.157 5.943 1.00 0.65 O ATOM 383 CB ARG A 26 -9.892 -7.986 5.215 1.00 0.64 C ATOM 384 CG ARG A 26 -9.658 -7.724 3.738 1.00 0.59 C ATOM 385 CD ARG A 26 -10.871 -7.081 3.083 1.00 1.02 C ATOM 386 NE ARG A 26 -11.892 -8.065 2.732 1.00 1.36 N ATOM 387 CZ ARG A 26 -12.889 -8.426 3.538 1.00 1.88 C ATOM 388 NH1 ARG A 26 -13.004 -7.897 4.750 1.00 2.38 N ATOM 389 NH2 ARG A 26 -13.776 -9.324 3.130 1.00 2.54 N ATOM 0 H ARG A 26 -7.516 -7.287 5.229 1.00 0.56 H new ATOM 0 HA ARG A 26 -8.981 -8.867 6.945 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -10.848 -8.494 5.338 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -9.969 -7.032 5.737 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -8.791 -7.074 3.616 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -9.426 -8.662 3.234 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -11.299 -6.341 3.760 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -10.558 -6.548 2.185 1.00 1.02 H new ATOM 0 HE ARG A 26 -11.838 -8.503 1.812 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -12.325 -7.207 5.072 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -13.771 -8.180 5.359 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -13.694 -9.737 2.201 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -14.540 -9.602 3.746 1.00 2.54 H new ATOM 403 N LEU A 27 -8.197 -10.435 4.163 1.00 0.51 N ATOM 404 CA LEU A 27 -8.129 -11.749 3.534 1.00 0.51 C ATOM 405 C LEU A 27 -7.150 -12.647 4.281 1.00 0.53 C ATOM 406 O LEU A 27 -7.344 -13.861 4.364 1.00 0.59 O ATOM 407 CB LEU A 27 -7.711 -11.610 2.071 1.00 0.47 C ATOM 408 CG LEU A 27 -8.870 -11.482 1.077 1.00 0.66 C ATOM 409 CD1 LEU A 27 -9.776 -10.324 1.462 1.00 1.31 C ATOM 410 CD2 LEU A 27 -8.344 -11.299 -0.338 1.00 1.35 C ATOM 0 H LEU A 27 -7.734 -9.692 3.639 1.00 0.51 H new ATOM 0 HA LEU A 27 -9.117 -12.207 3.575 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.070 -10.734 1.973 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -7.110 -12.477 1.796 1.00 0.47 H new ATOM 0 HG LEU A 27 -9.453 -12.402 1.110 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -10.594 -10.248 0.745 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -10.182 -10.496 2.459 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -9.203 -9.397 1.458 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -9.182 -11.210 -1.029 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -7.736 -10.395 -0.386 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -7.736 -12.160 -0.614 1.00 1.35 H new ATOM 599 N GLU B 7 -6.690 -16.337 -1.297 1.00 0.60 N ATOM 600 CA GLU B 7 -5.240 -16.491 -1.377 1.00 0.59 C ATOM 601 C GLU B 7 -4.699 -15.870 -2.659 1.00 0.57 C ATOM 602 O GLU B 7 -3.629 -15.261 -2.667 1.00 0.53 O ATOM 603 CB GLU B 7 -4.860 -17.971 -1.314 1.00 0.75 C ATOM 604 CG GLU B 7 -3.519 -18.226 -0.646 1.00 0.78 C ATOM 605 CD GLU B 7 -3.218 -19.704 -0.490 1.00 1.29 C ATOM 606 OE1 GLU B 7 -4.000 -20.402 0.190 1.00 1.94 O ATOM 607 OE2 GLU B 7 -2.199 -20.164 -1.048 1.00 1.93 O ATOM 0 HA GLU B 7 -4.796 -15.973 -0.527 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -5.635 -18.514 -0.773 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -4.835 -18.375 -2.326 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -2.729 -17.758 -1.234 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.510 -17.751 0.335 1.00 0.78 H new ATOM 614 N GLN B 8 -5.452 -16.025 -3.738 1.00 0.64 N ATOM 615 CA GLN B 8 -5.060 -15.477 -5.029 1.00 0.69 C ATOM 616 C GLN B 8 -5.407 -13.997 -5.107 1.00 0.63 C ATOM 617 O GLN B 8 -4.639 -13.192 -5.636 1.00 0.67 O ATOM 618 CB GLN B 8 -5.758 -16.239 -6.154 1.00 0.82 C ATOM 619 CG GLN B 8 -5.409 -15.733 -7.545 1.00 1.18 C ATOM 620 CD GLN B 8 -6.457 -16.096 -8.578 1.00 1.54 C ATOM 621 OE1 GLN B 8 -6.358 -17.127 -9.244 1.00 2.16 O ATOM 622 NE2 GLN B 8 -7.469 -15.248 -8.719 1.00 2.22 N ATOM 0 H GLN B 8 -6.340 -16.527 -3.745 1.00 0.64 H new ATOM 0 HA GLN B 8 -3.981 -15.587 -5.141 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.494 -17.294 -6.084 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -6.837 -16.170 -6.012 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -5.294 -14.650 -7.515 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -4.447 -16.147 -7.848 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -7.512 -14.405 -8.146 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -8.204 -15.440 -9.400 1.00 2.22 H new ATOM 631 N LYS B 9 -6.570 -13.645 -4.573 1.00 0.57 N ATOM 632 CA LYS B 9 -7.024 -12.262 -4.578 1.00 0.58 C ATOM 633 C LYS B 9 -6.049 -11.368 -3.821 1.00 0.50 C ATOM 634 O LYS B 9 -5.880 -10.197 -4.160 1.00 0.59 O ATOM 635 CB LYS B 9 -8.419 -12.152 -3.958 1.00 0.64 C ATOM 636 CG LYS B 9 -9.164 -10.889 -4.359 1.00 1.01 C ATOM 637 CD LYS B 9 -8.899 -9.750 -3.386 1.00 1.26 C ATOM 638 CE LYS B 9 -10.194 -9.128 -2.888 1.00 1.86 C ATOM 639 NZ LYS B 9 -10.905 -8.386 -3.966 1.00 2.37 N ATOM 0 H LYS B 9 -7.216 -14.299 -4.131 1.00 0.57 H new ATOM 0 HA LYS B 9 -7.070 -11.928 -5.615 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -9.008 -13.021 -4.252 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.328 -12.181 -2.872 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -8.860 -10.590 -5.362 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -10.234 -11.094 -4.398 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -8.323 -10.121 -2.538 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -8.292 -8.987 -3.874 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -10.845 -9.910 -2.496 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -9.977 -8.450 -2.063 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -11.782 -7.977 -3.586 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -10.295 -7.624 -4.324 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -11.135 -9.038 -4.743 1.00 2.37 H new ATOM 653 N ILE B 10 -5.406 -11.923 -2.796 1.00 0.41 N ATOM 654 CA ILE B 10 -4.453 -11.155 -2.007 1.00 0.38 C ATOM 655 C ILE B 10 -3.145 -10.958 -2.755 1.00 0.36 C ATOM 656 O ILE B 10 -2.609 -9.855 -2.788 1.00 0.37 O ATOM 657 CB ILE B 10 -4.145 -11.799 -0.643 1.00 0.42 C ATOM 658 CG1 ILE B 10 -3.739 -13.266 -0.796 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.340 -11.669 0.286 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.400 -13.934 0.522 1.00 1.11 C ATOM 0 H ILE B 10 -5.527 -12.891 -2.497 1.00 0.41 H new ATOM 0 HA ILE B 10 -4.933 -10.192 -1.832 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.301 -11.266 -0.205 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -4.552 -13.813 -1.274 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -2.877 -13.330 -1.460 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.106 -12.129 1.246 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -5.571 -10.614 0.436 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.201 -12.170 -0.156 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.121 -14.972 0.342 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.568 -13.410 0.992 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.268 -13.901 1.181 1.00 1.11 H new ATOM 672 N ASP B 11 -2.630 -12.026 -3.360 1.00 0.39 N ATOM 673 CA ASP B 11 -1.380 -11.936 -4.110 1.00 0.47 C ATOM 674 C ASP B 11 -1.419 -10.740 -5.055 1.00 0.48 C ATOM 675 O ASP B 11 -0.411 -10.067 -5.285 1.00 0.52 O ATOM 676 CB ASP B 11 -1.137 -13.223 -4.900 1.00 0.58 C ATOM 677 CG ASP B 11 -0.294 -14.222 -4.133 1.00 0.84 C ATOM 678 OD1 ASP B 11 -0.416 -14.271 -2.891 1.00 1.45 O ATOM 679 OD2 ASP B 11 0.489 -14.954 -4.774 1.00 1.51 O ATOM 0 H ASP B 11 -3.053 -12.954 -3.346 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.561 -11.801 -3.404 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -2.095 -13.678 -5.152 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -0.642 -12.981 -5.841 1.00 0.58 H new ATOM 684 N ASP B 12 -2.609 -10.469 -5.578 1.00 0.48 N ATOM 685 CA ASP B 12 -2.805 -9.347 -6.483 1.00 0.53 C ATOM 686 C ASP B 12 -2.642 -8.035 -5.731 1.00 0.49 C ATOM 687 O ASP B 12 -1.865 -7.166 -6.130 1.00 0.54 O ATOM 688 CB ASP B 12 -4.192 -9.415 -7.127 1.00 0.60 C ATOM 689 CG ASP B 12 -4.179 -10.150 -8.452 1.00 0.75 C ATOM 690 OD1 ASP B 12 -3.225 -10.920 -8.695 1.00 1.32 O ATOM 691 OD2 ASP B 12 -5.122 -9.956 -9.248 1.00 1.44 O ATOM 0 H ASP B 12 -3.452 -11.012 -5.390 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.053 -9.400 -7.270 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -4.882 -9.913 -6.445 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -4.569 -8.404 -7.279 1.00 0.60 H new ATOM 696 N ILE B 13 -3.370 -7.906 -4.628 1.00 0.43 N ATOM 697 CA ILE B 13 -3.300 -6.708 -3.808 1.00 0.44 C ATOM 698 C ILE B 13 -1.872 -6.471 -3.330 1.00 0.42 C ATOM 699 O ILE B 13 -1.354 -5.367 -3.435 1.00 0.45 O ATOM 700 CB ILE B 13 -4.235 -6.800 -2.585 1.00 0.43 C ATOM 701 CG1 ILE B 13 -5.659 -7.145 -3.027 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.219 -5.494 -1.799 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.627 -7.304 -1.876 1.00 0.50 C ATOM 0 H ILE B 13 -4.015 -8.617 -4.283 1.00 0.43 H new ATOM 0 HA ILE B 13 -3.624 -5.873 -4.430 1.00 0.44 H new ATOM 0 HB ILE B 13 -3.874 -7.595 -1.933 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.024 -6.363 -3.692 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.638 -8.070 -3.604 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -4.885 -5.578 -0.940 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.205 -5.289 -1.454 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -4.555 -4.679 -2.440 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.616 -7.548 -2.264 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.286 -8.106 -1.222 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -6.678 -6.373 -1.312 1.00 0.50 H new ATOM 715 N ASP B 14 -1.241 -7.522 -2.814 1.00 0.40 N ATOM 716 CA ASP B 14 0.132 -7.436 -2.322 1.00 0.43 C ATOM 717 C ASP B 14 1.031 -6.718 -3.322 1.00 0.46 C ATOM 718 O ASP B 14 1.942 -5.983 -2.939 1.00 0.48 O ATOM 719 CB ASP B 14 0.681 -8.836 -2.043 1.00 0.44 C ATOM 720 CG ASP B 14 1.530 -8.887 -0.788 1.00 0.51 C ATOM 721 OD1 ASP B 14 1.409 -7.967 0.050 1.00 1.32 O ATOM 722 OD2 ASP B 14 2.315 -9.847 -0.640 1.00 1.13 O ATOM 0 H ASP B 14 -1.660 -8.448 -2.725 1.00 0.40 H new ATOM 0 HA ASP B 14 0.122 -6.861 -1.396 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.149 -9.535 -1.945 1.00 0.44 H new ATOM 0 HB3 ASP B 14 1.277 -9.166 -2.894 1.00 0.44 H new ATOM 727 N HIS B 15 0.764 -6.928 -4.605 1.00 0.47 N ATOM 728 CA HIS B 15 1.546 -6.294 -5.656 1.00 0.52 C ATOM 729 C HIS B 15 1.203 -4.814 -5.753 1.00 0.53 C ATOM 730 O HIS B 15 2.036 -3.993 -6.142 1.00 0.56 O ATOM 731 CB HIS B 15 1.282 -6.977 -6.997 1.00 0.56 C ATOM 732 CG HIS B 15 2.468 -6.980 -7.911 1.00 0.76 C ATOM 733 ND1 HIS B 15 3.613 -6.254 -7.659 1.00 0.92 N ATOM 734 CD2 HIS B 15 2.685 -7.627 -9.080 1.00 1.01 C ATOM 735 CE1 HIS B 15 4.482 -6.453 -8.634 1.00 1.12 C ATOM 736 NE2 HIS B 15 3.943 -7.283 -9.508 1.00 1.19 N ATOM 0 H HIS B 15 0.013 -7.531 -4.941 1.00 0.47 H new ATOM 0 HA HIS B 15 2.603 -6.395 -5.408 1.00 0.52 H new ATOM 0 HB2 HIS B 15 0.970 -8.006 -6.816 1.00 0.56 H new ATOM 0 HB3 HIS B 15 0.452 -6.475 -7.494 1.00 0.56 H new ATOM 0 HD2 HIS B 15 1.997 -8.290 -9.582 1.00 1.01 H new ATOM 0 HE1 HIS B 15 5.465 -6.012 -8.704 1.00 1.12 H new ATOM 0 HE2 HIS B 15 4.389 -7.615 -10.363 1.00 1.19 H new ATOM 745 N GLU B 16 -0.033 -4.482 -5.398 1.00 0.52 N ATOM 746 CA GLU B 16 -0.495 -3.104 -5.450 1.00 0.56 C ATOM 747 C GLU B 16 -0.140 -2.354 -4.169 1.00 0.57 C ATOM 748 O GLU B 16 0.159 -1.162 -4.201 1.00 0.64 O ATOM 749 CB GLU B 16 -2.006 -3.063 -5.680 1.00 0.58 C ATOM 750 CG GLU B 16 -2.491 -4.074 -6.707 1.00 0.59 C ATOM 751 CD GLU B 16 -3.994 -4.274 -6.663 1.00 1.29 C ATOM 752 OE1 GLU B 16 -4.727 -3.263 -6.621 1.00 1.99 O ATOM 753 OE2 GLU B 16 -4.438 -5.441 -6.672 1.00 2.03 O ATOM 0 H GLU B 16 -0.732 -5.150 -5.071 1.00 0.52 H new ATOM 0 HA GLU B 16 0.008 -2.611 -6.282 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -2.515 -3.246 -4.733 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.289 -2.062 -6.006 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.201 -3.741 -7.704 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -1.996 -5.029 -6.533 1.00 0.59 H new ATOM 760 N ILE B 17 -0.170 -3.063 -3.046 1.00 0.53 N ATOM 761 CA ILE B 17 0.149 -2.472 -1.753 1.00 0.57 C ATOM 762 C ILE B 17 1.596 -1.997 -1.724 1.00 0.57 C ATOM 763 O ILE B 17 1.932 -1.023 -1.049 1.00 0.61 O ATOM 764 CB ILE B 17 -0.067 -3.479 -0.605 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.441 -4.140 -0.722 1.00 0.58 C ATOM 766 CG2 ILE B 17 0.076 -2.788 0.743 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.500 -5.525 -0.117 1.00 1.06 C ATOM 0 H ILE B 17 -0.413 -4.053 -3.006 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.522 -1.624 -1.612 1.00 0.57 H new ATOM 0 HB ILE B 17 0.696 -4.254 -0.680 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.182 -3.507 -0.233 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -1.718 -4.200 -1.775 1.00 0.58 H new ATOM 0 HG21 ILE B 17 -0.079 -3.513 1.542 1.00 0.66 H new ATOM 0 HG22 ILE B 17 1.076 -2.362 0.829 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.666 -1.993 0.825 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.504 -5.932 -0.237 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -0.783 -6.173 -0.621 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.255 -5.469 0.944 1.00 1.06 H new ATOM 779 N ALA B 18 2.450 -2.702 -2.461 1.00 0.53 N ATOM 780 CA ALA B 18 3.866 -2.371 -2.528 1.00 0.55 C ATOM 781 C ALA B 18 4.123 -1.227 -3.503 1.00 0.55 C ATOM 782 O ALA B 18 4.939 -0.343 -3.236 1.00 0.57 O ATOM 783 CB ALA B 18 4.672 -3.598 -2.928 1.00 0.58 C ATOM 0 H ALA B 18 2.182 -3.510 -3.022 1.00 0.53 H new ATOM 0 HA ALA B 18 4.183 -2.043 -1.538 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.730 -3.339 -2.975 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.524 -4.387 -2.190 1.00 0.58 H new ATOM 0 HB3 ALA B 18 4.340 -3.948 -3.905 1.00 0.58 H new ATOM 789 N ASP B 19 3.426 -1.247 -4.635 1.00 0.55 N ATOM 790 CA ASP B 19 3.585 -0.209 -5.649 1.00 0.57 C ATOM 791 C ASP B 19 3.403 1.181 -5.041 1.00 0.55 C ATOM 792 O ASP B 19 4.170 2.101 -5.328 1.00 0.57 O ATOM 793 CB ASP B 19 2.579 -0.416 -6.783 1.00 0.61 C ATOM 794 CG ASP B 19 3.156 -0.063 -8.139 1.00 0.93 C ATOM 795 OD1 ASP B 19 4.351 -0.348 -8.368 1.00 1.58 O ATOM 796 OD2 ASP B 19 2.415 0.498 -8.973 1.00 1.57 O ATOM 0 H ASP B 19 2.746 -1.969 -4.873 1.00 0.55 H new ATOM 0 HA ASP B 19 4.596 -0.281 -6.050 1.00 0.57 H new ATOM 0 HB2 ASP B 19 2.252 -1.456 -6.790 1.00 0.61 H new ATOM 0 HB3 ASP B 19 1.695 0.195 -6.597 1.00 0.61 H new ATOM 801 N LEU B 20 2.386 1.323 -4.200 1.00 0.52 N ATOM 802 CA LEU B 20 2.105 2.598 -3.552 1.00 0.52 C ATOM 803 C LEU B 20 3.193 2.951 -2.545 1.00 0.50 C ATOM 804 O LEU B 20 3.759 4.043 -2.586 1.00 0.50 O ATOM 805 CB LEU B 20 0.744 2.554 -2.854 1.00 0.57 C ATOM 806 CG LEU B 20 -0.399 1.966 -3.686 1.00 0.58 C ATOM 807 CD1 LEU B 20 -1.739 2.307 -3.055 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.343 2.473 -5.121 1.00 0.62 C ATOM 0 H LEU B 20 1.743 0.572 -3.951 1.00 0.52 H new ATOM 0 HA LEU B 20 2.085 3.368 -4.323 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.842 1.971 -1.938 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.473 3.568 -2.559 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.286 0.882 -3.705 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.543 1.883 -3.657 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.783 1.893 -2.048 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -1.854 3.390 -3.008 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.165 2.041 -5.692 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.429 3.560 -5.127 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.605 2.182 -5.573 1.00 0.62 H new ATOM 820 N GLN B 21 3.478 2.022 -1.637 1.00 0.51 N ATOM 821 CA GLN B 21 4.497 2.238 -0.613 1.00 0.52 C ATOM 822 C GLN B 21 5.805 2.727 -1.230 1.00 0.51 C ATOM 823 O GLN B 21 6.546 3.492 -0.613 1.00 0.51 O ATOM 824 CB GLN B 21 4.740 0.949 0.174 1.00 0.56 C ATOM 825 CG GLN B 21 5.676 1.127 1.358 1.00 0.88 C ATOM 826 CD GLN B 21 7.040 0.507 1.121 1.00 1.31 C ATOM 827 OE1 GLN B 21 7.213 -0.706 1.240 1.00 1.98 O ATOM 828 NE2 GLN B 21 8.019 1.341 0.784 1.00 1.93 N ATOM 0 H GLN B 21 3.018 1.113 -1.589 1.00 0.51 H new ATOM 0 HA GLN B 21 4.131 3.008 0.066 1.00 0.52 H new ATOM 0 HB2 GLN B 21 3.784 0.566 0.531 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.155 0.196 -0.497 1.00 0.56 H new ATOM 0 HG2 GLN B 21 5.795 2.190 1.566 1.00 0.88 H new ATOM 0 HG3 GLN B 21 5.226 0.678 2.243 1.00 0.88 H new ATOM 0 HE21 GLN B 21 7.831 2.340 0.697 1.00 1.93 H new ATOM 0 HE22 GLN B 21 8.958 0.982 0.613 1.00 1.93 H new ATOM 837 N ALA B 22 6.081 2.281 -2.451 1.00 0.52 N ATOM 838 CA ALA B 22 7.297 2.677 -3.151 1.00 0.55 C ATOM 839 C ALA B 22 7.203 4.120 -3.631 1.00 0.54 C ATOM 840 O ALA B 22 8.201 4.839 -3.674 1.00 0.62 O ATOM 841 CB ALA B 22 7.561 1.744 -4.322 1.00 0.60 C ATOM 0 H ALA B 22 5.480 1.646 -2.976 1.00 0.52 H new ATOM 0 HA ALA B 22 8.131 2.606 -2.452 1.00 0.55 H new ATOM 0 HB1 ALA B 22 8.472 2.052 -4.835 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.678 0.724 -3.955 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.722 1.785 -5.017 1.00 0.60 H new ATOM 847 N LYS B 23 5.994 4.537 -3.993 1.00 0.54 N ATOM 848 CA LYS B 23 5.767 5.894 -4.473 1.00 0.55 C ATOM 849 C LYS B 23 5.962 6.913 -3.353 1.00 0.49 C ATOM 850 O LYS B 23 6.387 8.042 -3.597 1.00 0.55 O ATOM 851 CB LYS B 23 4.357 6.023 -5.053 1.00 0.59 C ATOM 852 CG LYS B 23 4.223 5.450 -6.454 1.00 0.69 C ATOM 853 CD LYS B 23 2.790 5.043 -6.756 1.00 0.76 C ATOM 854 CE LYS B 23 2.715 4.116 -7.958 1.00 0.96 C ATOM 855 NZ LYS B 23 1.308 3.800 -8.330 1.00 1.43 N ATOM 0 H LYS B 23 5.157 3.954 -3.963 1.00 0.54 H new ATOM 0 HA LYS B 23 6.497 6.099 -5.256 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.653 5.516 -4.393 1.00 0.59 H new ATOM 0 HB3 LYS B 23 4.075 7.076 -5.071 1.00 0.59 H new ATOM 0 HG2 LYS B 23 4.554 6.189 -7.184 1.00 0.69 H new ATOM 0 HG3 LYS B 23 4.878 4.585 -6.558 1.00 0.69 H new ATOM 0 HD2 LYS B 23 2.361 4.547 -5.886 1.00 0.76 H new ATOM 0 HD3 LYS B 23 2.190 5.933 -6.944 1.00 0.76 H new ATOM 0 HE2 LYS B 23 3.219 4.580 -8.806 1.00 0.96 H new ATOM 0 HE3 LYS B 23 3.248 3.191 -7.737 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 1.301 3.165 -9.154 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 0.834 3.334 -7.530 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 0.805 4.679 -8.566 1.00 1.43 H new ATOM 869 N ARG B 24 5.650 6.509 -2.125 1.00 0.45 N ATOM 870 CA ARG B 24 5.792 7.393 -0.972 1.00 0.47 C ATOM 871 C ARG B 24 7.264 7.603 -0.621 1.00 0.52 C ATOM 872 O ARG B 24 7.689 8.721 -0.331 1.00 0.60 O ATOM 873 CB ARG B 24 5.047 6.817 0.233 1.00 0.55 C ATOM 874 CG ARG B 24 3.778 7.575 0.580 1.00 1.05 C ATOM 875 CD ARG B 24 3.427 7.436 2.052 1.00 1.09 C ATOM 876 NE ARG B 24 3.358 8.733 2.723 1.00 1.29 N ATOM 877 CZ ARG B 24 3.628 8.919 4.015 1.00 1.81 C ATOM 878 NH1 ARG B 24 3.971 7.895 4.787 1.00 2.28 N ATOM 879 NH2 ARG B 24 3.548 10.135 4.539 1.00 2.12 N ATOM 0 H ARG B 24 5.298 5.578 -1.903 1.00 0.45 H new ATOM 0 HA ARG B 24 5.359 8.359 -1.232 1.00 0.47 H new ATOM 0 HB2 ARG B 24 4.795 5.776 0.031 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.711 6.822 1.097 1.00 0.55 H new ATOM 0 HG2 ARG B 24 3.905 8.629 0.334 1.00 1.05 H new ATOM 0 HG3 ARG B 24 2.953 7.202 -0.028 1.00 1.05 H new ATOM 0 HD2 ARG B 24 2.469 6.926 2.150 1.00 1.09 H new ATOM 0 HD3 ARG B 24 4.172 6.812 2.545 1.00 1.09 H new ATOM 0 HE ARG B 24 3.087 9.545 2.169 1.00 1.29 H new ATOM 0 HH11 ARG B 24 4.030 6.956 4.393 1.00 2.28 H new ATOM 0 HH12 ARG B 24 4.176 8.047 5.775 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.280 10.926 3.953 1.00 2.12 H new ATOM 0 HH22 ARG B 24 3.754 10.279 5.527 1.00 2.12 H new ATOM 893 N THR B 25 8.032 6.519 -0.643 1.00 0.52 N ATOM 894 CA THR B 25 9.454 6.580 -0.321 1.00 0.60 C ATOM 895 C THR B 25 10.207 7.462 -1.308 1.00 0.61 C ATOM 896 O THR B 25 10.890 8.407 -0.915 1.00 0.67 O ATOM 897 CB THR B 25 10.060 5.178 -0.323 1.00 0.64 C ATOM 898 OG1 THR B 25 9.050 4.192 -0.190 1.00 0.70 O ATOM 899 CG2 THR B 25 11.066 4.957 0.786 1.00 0.75 C ATOM 0 H THR B 25 7.694 5.587 -0.881 1.00 0.52 H new ATOM 0 HA THR B 25 9.549 7.015 0.674 1.00 0.60 H new ATOM 0 HB THR B 25 10.574 5.090 -1.280 1.00 0.64 H new ATOM 0 HG1 THR B 25 9.459 3.302 -0.195 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.457 3.941 0.726 1.00 0.75 H new ATOM 0 HG22 THR B 25 11.886 5.668 0.681 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.581 5.103 1.751 1.00 0.75 H new ATOM 907 N ARG B 26 10.081 7.145 -2.594 1.00 0.61 N ATOM 908 CA ARG B 26 10.756 7.909 -3.638 1.00 0.68 C ATOM 909 C ARG B 26 10.512 9.401 -3.447 1.00 0.64 C ATOM 910 O ARG B 26 11.427 10.217 -3.571 1.00 0.71 O ATOM 911 CB ARG B 26 10.277 7.462 -5.022 1.00 0.72 C ATOM 912 CG ARG B 26 8.822 7.799 -5.308 1.00 0.67 C ATOM 913 CD ARG B 26 8.435 7.426 -6.730 1.00 1.10 C ATOM 914 NE ARG B 26 8.483 8.576 -7.630 1.00 1.56 N ATOM 915 CZ ARG B 26 8.267 8.500 -8.941 1.00 2.14 C ATOM 916 NH1 ARG B 26 7.991 7.333 -9.510 1.00 2.60 N ATOM 917 NH2 ARG B 26 8.326 9.595 -9.687 1.00 2.89 N ATOM 0 H ARG B 26 9.519 6.366 -2.937 1.00 0.61 H new ATOM 0 HA ARG B 26 11.827 7.722 -3.566 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.904 7.929 -5.781 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.415 6.385 -5.113 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.179 7.270 -4.604 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.656 8.865 -5.152 1.00 0.67 H new ATOM 0 HD2 ARG B 26 9.107 6.650 -7.097 1.00 1.10 H new ATOM 0 HD3 ARG B 26 7.430 7.005 -6.733 1.00 1.10 H new ATOM 0 HE ARG B 26 8.694 9.490 -7.230 1.00 1.56 H new ATOM 0 HH11 ARG B 26 7.943 6.487 -8.942 1.00 2.60 H new ATOM 0 HH12 ARG B 26 7.827 7.282 -10.515 1.00 2.60 H new ATOM 0 HH21 ARG B 26 8.537 10.495 -9.256 1.00 2.89 H new ATOM 0 HH22 ARG B 26 8.161 9.537 -10.692 1.00 2.89 H new ATOM 931 N LEU B 27 9.272 9.747 -3.123 1.00 0.57 N ATOM 932 CA LEU B 27 8.911 11.136 -2.895 1.00 0.55 C ATOM 933 C LEU B 27 9.658 11.678 -1.685 1.00 0.56 C ATOM 934 O LEU B 27 10.110 12.823 -1.681 1.00 0.61 O ATOM 935 CB LEU B 27 7.402 11.271 -2.688 1.00 0.51 C ATOM 936 CG LEU B 27 6.589 11.487 -3.966 1.00 0.60 C ATOM 937 CD1 LEU B 27 5.239 10.795 -3.864 1.00 1.38 C ATOM 938 CD2 LEU B 27 6.412 12.972 -4.238 1.00 1.34 C ATOM 0 H LEU B 27 8.503 9.085 -3.013 1.00 0.57 H new ATOM 0 HA LEU B 27 9.192 11.717 -3.774 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.037 10.372 -2.191 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.217 12.106 -2.012 1.00 0.51 H new ATOM 0 HG LEU B 27 7.135 11.048 -4.801 1.00 0.60 H new ATOM 0 HD11 LEU B 27 4.675 10.960 -4.782 1.00 1.38 H new ATOM 0 HD12 LEU B 27 5.389 9.725 -3.717 1.00 1.38 H new ATOM 0 HD13 LEU B 27 4.684 11.203 -3.019 1.00 1.38 H new ATOM 0 HD21 LEU B 27 5.832 13.108 -5.151 1.00 1.34 H new ATOM 0 HD22 LEU B 27 5.888 13.435 -3.402 1.00 1.34 H new ATOM 0 HD23 LEU B 27 7.390 13.439 -4.357 1.00 1.34 H new ATOM 950 N VAL B 28 9.801 10.841 -0.660 1.00 0.57 N ATOM 951 CA VAL B 28 10.511 11.239 0.547 1.00 0.63 C ATOM 952 C VAL B 28 11.962 11.550 0.224 1.00 0.73 C ATOM 953 O VAL B 28 12.521 12.537 0.704 1.00 0.79 O ATOM 954 CB VAL B 28 10.460 10.145 1.626 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.075 10.646 2.925 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.029 9.674 1.849 1.00 0.63 C ATOM 0 H VAL B 28 9.436 9.889 -0.643 1.00 0.57 H new ATOM 0 HA VAL B 28 10.015 12.129 0.935 1.00 0.63 H new ATOM 0 HB VAL B 28 11.045 9.293 1.279 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.030 9.858 3.677 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.115 10.923 2.752 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.521 11.516 3.278 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.016 8.900 2.616 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.415 10.515 2.172 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.630 9.269 0.919 1.00 0.63 H new ATOM 966 N GLN B 29 12.564 10.708 -0.611 1.00 0.80 N ATOM 967 CA GLN B 29 13.949 10.902 -1.020 1.00 0.92 C ATOM 968 C GLN B 29 14.131 12.309 -1.574 1.00 0.94 C ATOM 969 O GLN B 29 15.182 12.926 -1.410 1.00 1.02 O ATOM 970 CB GLN B 29 14.348 9.862 -2.072 1.00 1.05 C ATOM 971 CG GLN B 29 15.245 8.762 -1.528 1.00 1.34 C ATOM 972 CD GLN B 29 14.632 8.043 -0.342 1.00 1.63 C ATOM 973 OE1 GLN B 29 14.099 8.672 0.572 1.00 2.33 O ATOM 974 NE2 GLN B 29 14.706 6.718 -0.351 1.00 1.99 N ATOM 0 H GLN B 29 12.115 9.887 -1.016 1.00 0.80 H new ATOM 0 HA GLN B 29 14.594 10.776 -0.150 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.446 9.412 -2.487 1.00 1.05 H new ATOM 0 HB3 GLN B 29 14.860 10.365 -2.892 1.00 1.05 H new ATOM 0 HG2 GLN B 29 15.450 8.041 -2.319 1.00 1.34 H new ATOM 0 HG3 GLN B 29 16.202 9.192 -1.233 1.00 1.34 H new ATOM 0 HE21 GLN B 29 15.157 6.238 -1.130 1.00 1.99 H new ATOM 0 HE22 GLN B 29 14.312 6.180 0.421 1.00 1.99 H new ATOM 983 N GLN B 30 13.082 12.812 -2.219 1.00 0.93 N ATOM 984 CA GLN B 30 13.106 14.153 -2.785 1.00 1.05 C ATOM 985 C GLN B 30 13.093 15.196 -1.672 1.00 1.03 C ATOM 986 O GLN B 30 13.659 16.280 -1.819 1.00 1.16 O ATOM 987 CB GLN B 30 11.910 14.362 -3.715 1.00 1.14 C ATOM 988 CG GLN B 30 11.860 13.377 -4.871 1.00 1.56 C ATOM 989 CD GLN B 30 10.486 13.294 -5.508 1.00 1.85 C ATOM 990 OE1 GLN B 30 10.014 12.211 -5.853 1.00 2.32 O ATOM 991 NE2 GLN B 30 9.838 14.442 -5.670 1.00 2.39 N ATOM 0 H GLN B 30 12.206 12.309 -2.362 1.00 0.93 H new ATOM 0 HA GLN B 30 14.022 14.267 -3.364 1.00 1.05 H new ATOM 0 HB2 GLN B 30 10.991 14.277 -3.136 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.943 15.376 -4.114 1.00 1.14 H new ATOM 0 HG2 GLN B 30 12.589 13.671 -5.626 1.00 1.56 H new ATOM 0 HG3 GLN B 30 12.151 12.389 -4.514 1.00 1.56 H new ATOM 0 HE21 GLN B 30 10.267 15.317 -5.369 1.00 2.39 H new ATOM 0 HE22 GLN B 30 8.911 14.449 -6.095 1.00 2.39 H new ATOM 1000 N HIS B 31 12.452 14.859 -0.553 1.00 0.92 N ATOM 1001 CA HIS B 31 12.382 15.773 0.585 1.00 1.01 C ATOM 1002 C HIS B 31 12.545 15.017 1.903 1.00 1.11 C ATOM 1003 O HIS B 31 11.588 14.853 2.660 1.00 1.33 O ATOM 1004 CB HIS B 31 11.061 16.546 0.584 1.00 1.26 C ATOM 1005 CG HIS B 31 9.854 15.678 0.742 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.446 14.785 -0.220 1.00 1.98 N ATOM 1007 CD2 HIS B 31 8.959 15.573 1.754 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.352 14.173 0.188 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.036 14.628 1.386 1.00 3.18 N ATOM 0 H HIS B 31 11.978 13.967 -0.411 1.00 0.92 H new ATOM 0 HA HIS B 31 13.202 16.485 0.489 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.079 17.278 1.391 1.00 1.26 H new ATOM 0 HB3 HIS B 31 10.977 17.103 -0.349 1.00 1.26 H new ATOM 0 HD1 HIS B 31 9.916 14.621 -1.110 1.00 1.98 H new ATOM 0 HD2 HIS B 31 8.970 16.130 2.679 1.00 2.73 H new ATOM 0 HE1 HIS B 31 7.805 13.424 -0.366 1.00 2.71 H new