USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=4 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= -0.185 K(o=-0.18,f=-1.7!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.093 X(o=-0.093,f=-0.55) USER MOD Single : A 21 GLN : amide:sc= -0.0634 X(o=-0.063,f=-0.0019) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0433 USER MOD Single : B 8 GLN : amide:sc= -0.111 K(o=-0.11,f=-0.86) USER MOD Single : B 9 LYS NZ :NH3+ -164:sc= -0.0129 (180deg=-0.141) USER MOD Single : B 15 HIS : no HD1:sc= -0.0973 X(o=-0.097,f=-0.41) 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 180:sc= -0.384 USER MOD Single : B 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 31 HIS : no HE2:sc= -2.04! C(o=-2!,f=-8.4!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 5.846 17.126 -0.198 1.00 0.66 N ATOM 72 CA GLU A 7 5.469 16.496 1.064 1.00 0.63 C ATOM 73 C GLU A 7 3.973 16.208 1.107 1.00 0.59 C ATOM 74 O GLU A 7 3.538 15.214 1.689 1.00 0.56 O ATOM 75 CB GLU A 7 5.860 17.392 2.240 1.00 0.76 C ATOM 76 CG GLU A 7 5.535 16.784 3.596 1.00 0.78 C ATOM 77 CD GLU A 7 4.200 17.251 4.140 1.00 1.41 C ATOM 78 OE1 GLU A 7 3.159 16.741 3.676 1.00 1.96 O ATOM 79 OE2 GLU A 7 4.195 18.129 5.029 1.00 2.15 O ATOM 0 HA GLU A 7 6.004 15.549 1.141 1.00 0.63 H new ATOM 0 HB2 GLU A 7 6.929 17.599 2.190 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.345 18.348 2.146 1.00 0.76 H new ATOM 0 HG2 GLU A 7 5.528 15.697 3.510 1.00 0.78 H new ATOM 0 HG3 GLU A 7 6.322 17.043 4.304 1.00 0.78 H new ATOM 86 N GLN A 8 3.188 17.080 0.485 1.00 0.64 N ATOM 87 CA GLN A 8 1.741 16.912 0.451 1.00 0.64 C ATOM 88 C GLN A 8 1.353 15.824 -0.542 1.00 0.58 C ATOM 89 O GLN A 8 0.406 15.068 -0.317 1.00 0.60 O ATOM 90 CB GLN A 8 1.061 18.229 0.074 1.00 0.74 C ATOM 91 CG GLN A 8 -0.453 18.194 0.211 1.00 1.08 C ATOM 92 CD GLN A 8 -0.968 19.165 1.257 1.00 1.55 C ATOM 93 OE1 GLN A 8 -0.229 19.589 2.144 1.00 2.21 O ATOM 94 NE2 GLN A 8 -2.243 19.522 1.154 1.00 2.21 N ATOM 0 H GLN A 8 3.529 17.909 -0.002 1.00 0.64 H new ATOM 0 HA GLN A 8 1.407 16.614 1.445 1.00 0.64 H new ATOM 0 HB2 GLN A 8 1.456 19.026 0.704 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.319 18.480 -0.955 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.907 18.429 -0.752 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.767 17.184 0.473 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -2.819 19.145 0.401 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -2.646 20.173 1.827 1.00 2.21 H new ATOM 103 N LYS A 9 2.097 15.747 -1.641 1.00 0.56 N ATOM 104 CA LYS A 9 1.839 14.748 -2.669 1.00 0.54 C ATOM 105 C LYS A 9 1.987 13.342 -2.106 1.00 0.47 C ATOM 106 O LYS A 9 1.194 12.450 -2.413 1.00 0.52 O ATOM 107 CB LYS A 9 2.792 14.942 -3.850 1.00 0.59 C ATOM 108 CG LYS A 9 2.298 15.952 -4.873 1.00 0.86 C ATOM 109 CD LYS A 9 3.425 16.429 -5.774 1.00 1.16 C ATOM 110 CE LYS A 9 3.683 15.451 -6.908 1.00 1.65 C ATOM 111 NZ LYS A 9 3.011 15.871 -8.169 1.00 2.42 N ATOM 0 H LYS A 9 2.883 16.365 -1.841 1.00 0.56 H new ATOM 0 HA LYS A 9 0.814 14.875 -3.016 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.763 15.265 -3.473 1.00 0.59 H new ATOM 0 HB3 LYS A 9 2.945 13.982 -4.344 1.00 0.59 H new ATOM 0 HG2 LYS A 9 1.512 15.502 -5.479 1.00 0.86 H new ATOM 0 HG3 LYS A 9 1.856 16.805 -4.359 1.00 0.86 H new ATOM 0 HD2 LYS A 9 3.174 17.407 -6.185 1.00 1.16 H new ATOM 0 HD3 LYS A 9 4.334 16.554 -5.186 1.00 1.16 H new ATOM 0 HE2 LYS A 9 4.756 15.369 -7.079 1.00 1.65 H new ATOM 0 HE3 LYS A 9 3.329 14.461 -6.621 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 3.212 15.177 -8.917 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 1.984 15.925 -8.014 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 3.367 16.805 -8.458 1.00 2.42 H new ATOM 125 N ILE A 10 3.007 13.146 -1.276 1.00 0.42 N ATOM 126 CA ILE A 10 3.250 11.843 -0.673 1.00 0.38 C ATOM 127 C ILE A 10 2.185 11.508 0.360 1.00 0.38 C ATOM 128 O ILE A 10 1.694 10.382 0.407 1.00 0.38 O ATOM 129 CB ILE A 10 4.631 11.755 -0.002 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.882 12.957 0.909 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.725 11.639 -1.049 1.00 0.46 C ATOM 132 CD1 ILE A 10 6.135 12.823 1.747 1.00 0.95 C ATOM 0 H ILE A 10 3.674 13.869 -1.008 1.00 0.42 H new ATOM 0 HA ILE A 10 3.214 11.123 -1.491 1.00 0.38 H new ATOM 0 HB ILE A 10 4.647 10.858 0.617 1.00 0.40 H new ATOM 0 HG12 ILE A 10 4.956 13.857 0.299 1.00 0.44 H new ATOM 0 HG13 ILE A 10 4.025 13.089 1.569 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.695 11.578 -0.556 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.564 10.741 -1.646 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.702 12.515 -1.698 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.253 13.710 2.370 1.00 0.95 H new ATOM 0 HD12 ILE A 10 6.055 11.941 2.383 1.00 0.95 H new ATOM 0 HD13 ILE A 10 7.001 12.721 1.093 1.00 0.95 H new ATOM 144 N ASP A 11 1.820 12.489 1.183 1.00 0.41 N ATOM 145 CA ASP A 11 0.800 12.280 2.205 1.00 0.46 C ATOM 146 C ASP A 11 -0.425 11.617 1.591 1.00 0.46 C ATOM 147 O ASP A 11 -1.089 10.788 2.218 1.00 0.50 O ATOM 148 CB ASP A 11 0.409 13.612 2.851 1.00 0.54 C ATOM 149 CG ASP A 11 1.252 13.932 4.069 1.00 0.75 C ATOM 150 OD1 ASP A 11 2.495 13.944 3.944 1.00 1.48 O ATOM 151 OD2 ASP A 11 0.670 14.174 5.147 1.00 1.32 O ATOM 0 H ASP A 11 2.213 13.430 1.162 1.00 0.41 H new ATOM 0 HA ASP A 11 1.208 11.627 2.976 1.00 0.46 H new ATOM 0 HB2 ASP A 11 0.514 14.413 2.119 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.642 13.579 3.138 1.00 0.54 H new ATOM 156 N ASP A 12 -0.697 11.973 0.342 1.00 0.46 N ATOM 157 CA ASP A 12 -1.822 11.401 -0.382 1.00 0.51 C ATOM 158 C ASP A 12 -1.556 9.930 -0.649 1.00 0.48 C ATOM 159 O ASP A 12 -2.401 9.072 -0.392 1.00 0.52 O ATOM 160 CB ASP A 12 -2.047 12.145 -1.699 1.00 0.56 C ATOM 161 CG ASP A 12 -2.504 13.575 -1.485 1.00 0.70 C ATOM 162 OD1 ASP A 12 -3.249 13.821 -0.514 1.00 1.41 O ATOM 163 OD2 ASP A 12 -2.115 14.450 -2.288 1.00 1.28 O ATOM 0 H ASP A 12 -0.154 12.654 -0.189 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.722 11.501 0.224 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -1.122 12.145 -2.276 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -2.792 11.613 -2.291 1.00 0.56 H new ATOM 168 N ILE A 13 -0.358 9.646 -1.148 1.00 0.43 N ATOM 169 CA ILE A 13 0.043 8.279 -1.432 1.00 0.44 C ATOM 170 C ILE A 13 -0.011 7.437 -0.164 1.00 0.44 C ATOM 171 O ILE A 13 -0.572 6.348 -0.160 1.00 0.47 O ATOM 172 CB ILE A 13 1.468 8.220 -2.017 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.601 9.191 -3.193 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.806 6.799 -2.450 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.929 9.097 -3.912 1.00 0.47 C ATOM 0 H ILE A 13 0.351 10.347 -1.363 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.654 7.881 -2.170 1.00 0.44 H new ATOM 0 HB ILE A 13 2.176 8.519 -1.244 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.798 8.998 -3.905 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.466 10.209 -2.829 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.815 6.774 -2.861 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.748 6.133 -1.589 1.00 0.48 H new ATOM 0 HG23 ILE A 13 1.097 6.472 -3.210 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.950 9.814 -4.733 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.737 9.320 -3.215 1.00 0.47 H new ATOM 0 HD13 ILE A 13 3.058 8.089 -4.307 1.00 0.47 H new ATOM 187 N ASP A 14 0.569 7.959 0.916 1.00 0.43 N ATOM 188 CA ASP A 14 0.582 7.258 2.197 1.00 0.47 C ATOM 189 C ASP A 14 -0.812 6.758 2.561 1.00 0.51 C ATOM 190 O ASP A 14 -0.963 5.712 3.192 1.00 0.55 O ATOM 191 CB ASP A 14 1.108 8.177 3.300 1.00 0.49 C ATOM 192 CG ASP A 14 1.924 7.430 4.335 1.00 0.61 C ATOM 193 OD1 ASP A 14 2.598 6.447 3.964 1.00 1.26 O ATOM 194 OD2 ASP A 14 1.889 7.829 5.519 1.00 1.29 O ATOM 0 H ASP A 14 1.036 8.866 0.928 1.00 0.43 H new ATOM 0 HA ASP A 14 1.244 6.397 2.102 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.721 8.960 2.855 1.00 0.49 H new ATOM 0 HB3 ASP A 14 0.268 8.669 3.790 1.00 0.49 H new ATOM 199 N HIS A 15 -1.830 7.507 2.150 1.00 0.51 N ATOM 200 CA HIS A 15 -3.209 7.131 2.425 1.00 0.56 C ATOM 201 C HIS A 15 -3.634 5.983 1.523 1.00 0.57 C ATOM 202 O HIS A 15 -4.498 5.180 1.880 1.00 0.62 O ATOM 203 CB HIS A 15 -4.136 8.328 2.217 1.00 0.59 C ATOM 204 CG HIS A 15 -5.416 8.234 2.988 1.00 0.73 C ATOM 205 ND1 HIS A 15 -5.732 7.161 3.793 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.462 9.090 3.077 1.00 0.98 C ATOM 207 CE1 HIS A 15 -6.918 7.358 4.343 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.381 8.522 3.924 1.00 1.11 N ATOM 0 H HIS A 15 -1.725 8.376 1.626 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.278 6.807 3.463 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.612 9.238 2.508 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.366 8.419 1.156 1.00 0.59 H new ATOM 0 HD2 HIS A 15 -6.556 10.042 2.575 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.422 6.683 5.019 1.00 1.04 H new ATOM 0 HE2 HIS A 15 -8.277 8.933 4.187 1.00 1.11 H new ATOM 217 N GLU A 16 -3.021 5.912 0.346 1.00 0.54 N ATOM 218 CA GLU A 16 -3.332 4.867 -0.616 1.00 0.57 C ATOM 219 C GLU A 16 -2.521 3.605 -0.336 1.00 0.57 C ATOM 220 O GLU A 16 -3.011 2.491 -0.510 1.00 0.63 O ATOM 221 CB GLU A 16 -3.057 5.361 -2.037 1.00 0.56 C ATOM 222 CG GLU A 16 -3.550 6.776 -2.292 1.00 0.57 C ATOM 223 CD GLU A 16 -2.950 7.387 -3.542 1.00 1.30 C ATOM 224 OE1 GLU A 16 -3.050 6.759 -4.617 1.00 2.07 O ATOM 225 OE2 GLU A 16 -2.379 8.494 -3.447 1.00 1.99 O ATOM 0 H GLU A 16 -2.304 6.569 0.037 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.390 4.622 -0.520 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -1.985 5.318 -2.227 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.534 4.685 -2.747 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -4.636 6.767 -2.382 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.306 7.402 -1.433 1.00 0.57 H new ATOM 232 N ILE A 17 -1.281 3.793 0.100 1.00 0.54 N ATOM 233 CA ILE A 17 -0.396 2.676 0.406 1.00 0.57 C ATOM 234 C ILE A 17 -0.954 1.842 1.554 1.00 0.59 C ATOM 235 O ILE A 17 -0.760 0.627 1.609 1.00 0.62 O ATOM 236 CB ILE A 17 1.016 3.167 0.786 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.525 4.182 -0.238 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.978 1.993 0.891 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.503 5.181 0.338 1.00 0.94 C ATOM 0 H ILE A 17 -0.865 4.712 0.250 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.330 2.063 -0.493 1.00 0.57 H new ATOM 0 HB ILE A 17 0.959 3.656 1.758 1.00 0.59 H new ATOM 0 HG12 ILE A 17 2.004 3.649 -1.059 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.675 4.719 -0.659 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.969 2.358 1.160 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.626 1.301 1.656 1.00 0.66 H new ATOM 0 HG23 ILE A 17 2.029 1.477 -0.068 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.822 5.870 -0.444 1.00 0.94 H new ATOM 0 HD12 ILE A 17 2.022 5.740 1.140 1.00 0.94 H new ATOM 0 HD13 ILE A 17 3.371 4.654 0.734 1.00 0.94 H new ATOM 251 N ALA A 18 -1.647 2.510 2.470 1.00 0.58 N ATOM 252 CA ALA A 18 -2.237 1.842 3.625 1.00 0.61 C ATOM 253 C ALA A 18 -3.561 1.177 3.262 1.00 0.62 C ATOM 254 O ALA A 18 -3.868 0.085 3.738 1.00 0.66 O ATOM 255 CB ALA A 18 -2.438 2.836 4.759 1.00 0.65 C ATOM 0 H ALA A 18 -1.814 3.516 2.435 1.00 0.58 H new ATOM 0 HA ALA A 18 -1.549 1.062 3.953 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -2.879 2.326 5.616 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -1.476 3.261 5.045 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.103 3.634 4.430 1.00 0.65 H new ATOM 261 N ASP A 19 -4.342 1.843 2.416 1.00 0.61 N ATOM 262 CA ASP A 19 -5.634 1.313 1.991 1.00 0.64 C ATOM 263 C ASP A 19 -5.486 -0.098 1.429 1.00 0.61 C ATOM 264 O ASP A 19 -6.281 -0.987 1.734 1.00 0.66 O ATOM 265 CB ASP A 19 -6.264 2.229 0.940 1.00 0.66 C ATOM 266 CG ASP A 19 -6.970 3.419 1.560 1.00 1.09 C ATOM 267 OD1 ASP A 19 -7.637 3.238 2.601 1.00 1.79 O ATOM 268 OD2 ASP A 19 -6.857 4.532 1.004 1.00 1.64 O ATOM 0 H ASP A 19 -4.103 2.749 2.012 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.285 1.271 2.864 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -5.490 2.583 0.260 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -6.976 1.658 0.344 1.00 0.66 H new ATOM 273 N LEU A 20 -4.458 -0.296 0.610 1.00 0.56 N ATOM 274 CA LEU A 20 -4.203 -1.598 0.008 1.00 0.54 C ATOM 275 C LEU A 20 -3.743 -2.603 1.059 1.00 0.52 C ATOM 276 O LEU A 20 -4.288 -3.702 1.161 1.00 0.50 O ATOM 277 CB LEU A 20 -3.152 -1.479 -1.097 1.00 0.58 C ATOM 278 CG LEU A 20 -3.345 -0.305 -2.059 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.458 -0.474 -3.281 1.00 0.63 C ATOM 280 CD2 LEU A 20 -4.804 -0.177 -2.474 1.00 0.62 C ATOM 0 H LEU A 20 -3.789 0.428 0.349 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.136 -1.956 -0.428 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.170 -1.390 -0.633 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.149 -2.404 -1.674 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.058 0.611 -1.542 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -2.605 0.368 -3.957 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.414 -0.511 -2.970 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -2.717 -1.400 -3.794 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -4.915 0.665 -3.158 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.123 -1.093 -2.971 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.420 -0.011 -1.591 1.00 0.62 H new ATOM 292 N GLN A 21 -2.734 -2.220 1.837 1.00 0.54 N ATOM 293 CA GLN A 21 -2.198 -3.091 2.880 1.00 0.55 C ATOM 294 C GLN A 21 -3.310 -3.616 3.782 1.00 0.53 C ATOM 295 O GLN A 21 -3.270 -4.761 4.233 1.00 0.53 O ATOM 296 CB GLN A 21 -1.158 -2.342 3.715 1.00 0.60 C ATOM 297 CG GLN A 21 -0.232 -3.258 4.497 1.00 0.87 C ATOM 298 CD GLN A 21 -0.220 -2.950 5.982 1.00 1.25 C ATOM 299 OE1 GLN A 21 -0.409 -3.838 6.814 1.00 1.99 O ATOM 300 NE2 GLN A 21 0.001 -1.686 6.323 1.00 1.74 N ATOM 0 H GLN A 21 -2.271 -1.314 1.765 1.00 0.54 H new ATOM 0 HA GLN A 21 -1.720 -3.942 2.394 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -0.561 -1.712 3.056 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -1.672 -1.679 4.411 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -0.540 -4.293 4.347 1.00 0.87 H new ATOM 0 HG3 GLN A 21 0.780 -3.167 4.103 1.00 0.87 H new ATOM 0 HE21 GLN A 21 0.153 -0.982 5.601 1.00 1.74 H new ATOM 0 HE22 GLN A 21 0.019 -1.419 7.307 1.00 1.74 H new ATOM 309 N ALA A 22 -4.304 -2.773 4.037 1.00 0.55 N ATOM 310 CA ALA A 22 -5.431 -3.155 4.882 1.00 0.57 C ATOM 311 C ALA A 22 -6.314 -4.180 4.179 1.00 0.55 C ATOM 312 O ALA A 22 -6.920 -5.036 4.822 1.00 0.65 O ATOM 313 CB ALA A 22 -6.243 -1.927 5.265 1.00 0.65 C ATOM 0 H ALA A 22 -4.353 -1.822 3.672 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.038 -3.612 5.790 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.080 -2.227 5.895 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -5.610 -1.228 5.811 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -6.622 -1.445 4.363 1.00 0.65 H new ATOM 319 N LYS A 23 -6.380 -4.084 2.856 1.00 0.53 N ATOM 320 CA LYS A 23 -7.189 -5.002 2.062 1.00 0.55 C ATOM 321 C LYS A 23 -6.616 -6.416 2.107 1.00 0.50 C ATOM 322 O LYS A 23 -7.358 -7.398 2.099 1.00 0.57 O ATOM 323 CB LYS A 23 -7.270 -4.516 0.613 1.00 0.61 C ATOM 324 CG LYS A 23 -8.633 -3.960 0.233 1.00 0.70 C ATOM 325 CD LYS A 23 -8.876 -2.599 0.867 1.00 0.79 C ATOM 326 CE LYS A 23 -8.677 -1.473 -0.137 1.00 0.96 C ATOM 327 NZ LYS A 23 -9.664 -0.375 0.059 1.00 1.53 N ATOM 0 H LYS A 23 -5.883 -3.380 2.310 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.192 -5.025 2.488 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -6.515 -3.746 0.454 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -7.026 -5.343 -0.053 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -8.703 -3.875 -0.851 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -9.411 -4.654 0.549 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -9.890 -2.558 1.265 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -8.197 -2.462 1.709 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -7.667 -1.075 -0.041 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -8.769 -1.868 -1.149 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -9.496 0.373 -0.644 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -10.627 -0.749 -0.058 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -9.559 0.019 1.016 1.00 1.53 H new ATOM 341 N ARG A 24 -5.291 -6.511 2.150 1.00 0.46 N ATOM 342 CA ARG A 24 -4.621 -7.807 2.192 1.00 0.50 C ATOM 343 C ARG A 24 -4.857 -8.507 3.528 1.00 0.52 C ATOM 344 O ARG A 24 -5.166 -9.697 3.571 1.00 0.60 O ATOM 345 CB ARG A 24 -3.120 -7.634 1.955 1.00 0.61 C ATOM 346 CG ARG A 24 -2.675 -8.041 0.560 1.00 1.15 C ATOM 347 CD ARG A 24 -1.209 -8.444 0.535 1.00 1.41 C ATOM 348 NE ARG A 24 -1.031 -9.835 0.126 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.013 -10.602 0.513 1.00 2.38 C ATOM 350 NH1 ARG A 24 0.929 -10.118 1.313 1.00 2.89 N ATOM 351 NH2 ARG A 24 0.065 -11.858 0.095 1.00 2.74 N ATOM 0 H ARG A 24 -4.661 -5.709 2.157 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.042 -8.428 1.401 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -2.852 -6.591 2.123 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -2.574 -8.226 2.689 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -3.287 -8.872 0.210 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -2.837 -7.213 -0.130 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -0.666 -7.792 -0.149 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -0.776 -8.299 1.525 1.00 1.41 H new ATOM 0 HE ARG A 24 -1.730 -10.244 -0.494 1.00 1.70 H new ATOM 0 HH11 ARG A 24 0.877 -9.152 1.636 1.00 2.89 H new ATOM 0 HH12 ARG A 24 1.705 -10.712 1.605 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -0.654 -12.236 -0.522 1.00 2.74 H new ATOM 0 HH22 ARG A 24 0.844 -12.446 0.391 1.00 2.74 H new ATOM 365 N THR A 25 -4.704 -7.760 4.619 1.00 0.53 N ATOM 366 CA THR A 25 -4.893 -8.308 5.957 1.00 0.60 C ATOM 367 C THR A 25 -6.330 -8.768 6.167 1.00 0.59 C ATOM 368 O THR A 25 -6.579 -9.926 6.499 1.00 0.67 O ATOM 369 CB THR A 25 -4.529 -7.267 7.012 1.00 0.66 C ATOM 370 OG1 THR A 25 -3.653 -6.292 6.477 1.00 0.77 O ATOM 371 CG2 THR A 25 -3.866 -7.861 8.236 1.00 0.81 C ATOM 0 H THR A 25 -4.449 -6.772 4.601 1.00 0.53 H new ATOM 0 HA THR A 25 -4.236 -9.172 6.058 1.00 0.60 H new ATOM 0 HB THR A 25 -5.476 -6.820 7.314 1.00 0.66 H new ATOM 0 HG1 THR A 25 -3.434 -5.634 7.169 1.00 0.77 H new ATOM 0 HG21 THR A 25 -3.634 -7.067 8.946 1.00 0.81 H new ATOM 0 HG22 THR A 25 -4.540 -8.579 8.703 1.00 0.81 H new ATOM 0 HG23 THR A 25 -2.946 -8.366 7.942 1.00 0.81 H new ATOM 379 N ARG A 26 -7.275 -7.852 5.974 1.00 0.56 N ATOM 380 CA ARG A 26 -8.689 -8.168 6.145 1.00 0.61 C ATOM 381 C ARG A 26 -9.042 -9.441 5.388 1.00 0.58 C ATOM 382 O ARG A 26 -9.743 -10.315 5.903 1.00 0.65 O ATOM 383 CB ARG A 26 -9.559 -7.006 5.662 1.00 0.64 C ATOM 384 CG ARG A 26 -9.182 -6.494 4.282 1.00 0.59 C ATOM 385 CD ARG A 26 -10.096 -7.060 3.206 1.00 1.02 C ATOM 386 NE ARG A 26 -11.420 -6.441 3.227 1.00 1.36 N ATOM 387 CZ ARG A 26 -12.491 -6.979 3.812 1.00 1.88 C ATOM 388 NH1 ARG A 26 -12.404 -8.148 4.437 1.00 2.38 N ATOM 389 NH2 ARG A 26 -13.653 -6.343 3.775 1.00 2.54 N ATOM 0 H ARG A 26 -7.088 -6.888 5.700 1.00 0.56 H new ATOM 0 HA ARG A 26 -8.881 -8.328 7.206 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -10.601 -7.325 5.649 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -9.485 -6.186 6.377 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -9.236 -5.405 4.270 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -8.149 -6.765 4.062 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -9.641 -6.908 2.227 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -10.197 -8.136 3.346 1.00 1.02 H new ATOM 0 HE ARG A 26 -11.532 -5.539 2.764 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -11.512 -8.642 4.472 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -13.229 -8.551 4.881 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -13.727 -5.444 3.300 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -14.473 -6.753 4.222 1.00 2.54 H new ATOM 403 N LEU A 27 -8.535 -9.547 4.166 1.00 0.51 N ATOM 404 CA LEU A 27 -8.779 -10.721 3.345 1.00 0.51 C ATOM 405 C LEU A 27 -8.198 -11.958 4.018 1.00 0.53 C ATOM 406 O LEU A 27 -8.795 -13.033 3.986 1.00 0.59 O ATOM 407 CB LEU A 27 -8.172 -10.541 1.952 1.00 0.47 C ATOM 408 CG LEU A 27 -9.186 -10.434 0.811 1.00 0.66 C ATOM 409 CD1 LEU A 27 -9.743 -9.021 0.722 1.00 1.31 C ATOM 410 CD2 LEU A 27 -8.548 -10.841 -0.508 1.00 1.35 C ATOM 0 H LEU A 27 -7.954 -8.835 3.724 1.00 0.51 H new ATOM 0 HA LEU A 27 -9.856 -10.850 3.235 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.555 -9.642 1.955 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -7.509 -11.382 1.750 1.00 0.47 H new ATOM 0 HG LEU A 27 -10.011 -11.115 1.019 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -10.462 -8.964 -0.095 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -10.237 -8.765 1.659 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -8.929 -8.320 0.538 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -9.283 -10.759 -1.308 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -7.704 -10.185 -0.722 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -8.199 -11.871 -0.441 1.00 1.35 H new ATOM 599 N GLU B 7 -6.541 -16.175 -0.943 1.00 0.60 N ATOM 600 CA GLU B 7 -5.086 -16.089 -0.890 1.00 0.59 C ATOM 601 C GLU B 7 -4.524 -15.616 -2.225 1.00 0.57 C ATOM 602 O GLU B 7 -3.457 -15.006 -2.280 1.00 0.53 O ATOM 603 CB GLU B 7 -4.486 -17.448 -0.522 1.00 0.75 C ATOM 604 CG GLU B 7 -3.220 -17.347 0.312 1.00 0.78 C ATOM 605 CD GLU B 7 -2.811 -18.678 0.912 1.00 1.29 C ATOM 606 OE1 GLU B 7 -2.750 -19.675 0.163 1.00 1.94 O ATOM 607 OE2 GLU B 7 -2.551 -18.724 2.134 1.00 1.93 O ATOM 0 HA GLU B 7 -4.816 -15.363 -0.123 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -5.228 -18.027 0.028 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -4.266 -17.999 -1.437 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -2.409 -16.968 -0.310 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.373 -16.623 1.112 1.00 0.78 H new ATOM 614 N GLN B 8 -5.255 -15.893 -3.299 1.00 0.64 N ATOM 615 CA GLN B 8 -4.835 -15.485 -4.631 1.00 0.69 C ATOM 616 C GLN B 8 -5.188 -14.022 -4.868 1.00 0.63 C ATOM 617 O GLN B 8 -4.398 -13.259 -5.429 1.00 0.67 O ATOM 618 CB GLN B 8 -5.504 -16.364 -5.690 1.00 0.82 C ATOM 619 CG GLN B 8 -4.632 -16.616 -6.910 1.00 1.18 C ATOM 620 CD GLN B 8 -3.785 -17.866 -6.773 1.00 1.54 C ATOM 621 OE1 GLN B 8 -4.240 -18.883 -6.250 1.00 2.16 O ATOM 622 NE2 GLN B 8 -2.546 -17.796 -7.244 1.00 2.22 N ATOM 0 H GLN B 8 -6.141 -16.398 -3.272 1.00 0.64 H new ATOM 0 HA GLN B 8 -3.754 -15.604 -4.708 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.771 -17.320 -5.241 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -6.433 -15.891 -6.009 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -5.265 -16.706 -7.792 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -3.981 -15.756 -7.071 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -2.210 -16.932 -7.670 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -1.930 -18.606 -7.180 1.00 2.22 H new ATOM 631 N LYS B 9 -6.379 -13.639 -4.426 1.00 0.57 N ATOM 632 CA LYS B 9 -6.848 -12.269 -4.576 1.00 0.58 C ATOM 633 C LYS B 9 -5.938 -11.303 -3.826 1.00 0.50 C ATOM 634 O LYS B 9 -5.717 -10.175 -4.268 1.00 0.59 O ATOM 635 CB LYS B 9 -8.286 -12.140 -4.069 1.00 0.64 C ATOM 636 CG LYS B 9 -9.222 -11.466 -5.060 1.00 1.01 C ATOM 637 CD LYS B 9 -10.639 -11.381 -4.518 1.00 1.26 C ATOM 638 CE LYS B 9 -11.466 -12.589 -4.929 1.00 1.86 C ATOM 639 NZ LYS B 9 -11.820 -12.555 -6.374 1.00 2.37 N ATOM 0 H LYS B 9 -7.039 -14.261 -3.959 1.00 0.57 H new ATOM 0 HA LYS B 9 -6.824 -12.014 -5.635 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -8.671 -13.133 -3.836 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.285 -11.572 -3.139 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -8.856 -10.464 -5.284 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -9.223 -12.022 -5.998 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -10.610 -11.311 -3.431 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -11.115 -10.471 -4.883 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -10.909 -13.501 -4.713 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -12.378 -12.624 -4.333 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -12.591 -13.228 -6.558 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -12.127 -11.596 -6.634 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -10.989 -12.818 -6.941 1.00 2.37 H new ATOM 653 N ILE B 10 -5.412 -11.749 -2.689 1.00 0.41 N ATOM 654 CA ILE B 10 -4.526 -10.913 -1.889 1.00 0.38 C ATOM 655 C ILE B 10 -3.178 -10.731 -2.570 1.00 0.36 C ATOM 656 O ILE B 10 -2.647 -9.624 -2.618 1.00 0.37 O ATOM 657 CB ILE B 10 -4.292 -11.481 -0.479 1.00 0.42 C ATOM 658 CG1 ILE B 10 -3.912 -12.961 -0.532 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.524 -11.275 0.387 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.475 -13.516 0.807 1.00 1.11 C ATOM 0 H ILE B 10 -5.583 -12.678 -2.304 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.029 -9.951 -1.796 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.458 -10.940 -0.033 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -4.765 -13.535 -0.894 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.107 -13.096 -1.254 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.342 -11.682 1.381 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -5.740 -10.209 0.465 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.375 -11.785 -0.064 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.220 -14.570 0.698 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.603 -12.966 1.162 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.287 -13.412 1.527 1.00 1.11 H new ATOM 672 N ASP B 11 -2.628 -11.819 -3.107 1.00 0.39 N ATOM 673 CA ASP B 11 -1.343 -11.756 -3.794 1.00 0.47 C ATOM 674 C ASP B 11 -1.359 -10.622 -4.809 1.00 0.48 C ATOM 675 O ASP B 11 -0.357 -9.934 -5.019 1.00 0.52 O ATOM 676 CB ASP B 11 -1.041 -13.084 -4.491 1.00 0.58 C ATOM 677 CG ASP B 11 -0.328 -14.066 -3.582 1.00 0.84 C ATOM 678 OD1 ASP B 11 0.449 -13.615 -2.714 1.00 1.45 O ATOM 679 OD2 ASP B 11 -0.545 -15.285 -3.739 1.00 1.51 O ATOM 0 H ASP B 11 -3.050 -12.747 -3.079 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.560 -11.569 -3.059 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -1.973 -13.528 -4.840 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -0.427 -12.897 -5.372 1.00 0.58 H new ATOM 684 N ASP B 12 -2.523 -10.418 -5.409 1.00 0.48 N ATOM 685 CA ASP B 12 -2.696 -9.350 -6.382 1.00 0.53 C ATOM 686 C ASP B 12 -2.550 -8.009 -5.681 1.00 0.49 C ATOM 687 O ASP B 12 -1.845 -7.115 -6.154 1.00 0.54 O ATOM 688 CB ASP B 12 -4.067 -9.452 -7.055 1.00 0.60 C ATOM 689 CG ASP B 12 -3.964 -9.847 -8.516 1.00 0.75 C ATOM 690 OD1 ASP B 12 -3.698 -11.036 -8.792 1.00 1.32 O ATOM 691 OD2 ASP B 12 -4.149 -8.968 -9.383 1.00 1.44 O ATOM 0 H ASP B 12 -3.359 -10.977 -5.240 1.00 0.48 H new ATOM 0 HA ASP B 12 -1.933 -9.441 -7.155 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -4.676 -10.185 -6.525 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -4.580 -8.494 -6.975 1.00 0.60 H new ATOM 696 N ILE B 13 -3.204 -7.891 -4.533 1.00 0.43 N ATOM 697 CA ILE B 13 -3.137 -6.674 -3.743 1.00 0.44 C ATOM 698 C ILE B 13 -1.701 -6.407 -3.312 1.00 0.42 C ATOM 699 O ILE B 13 -1.209 -5.292 -3.438 1.00 0.45 O ATOM 700 CB ILE B 13 -4.032 -6.762 -2.490 1.00 0.43 C ATOM 701 CG1 ILE B 13 -5.451 -7.185 -2.879 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.050 -5.428 -1.754 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.414 -7.222 -1.712 1.00 0.50 C ATOM 0 H ILE B 13 -3.787 -8.625 -4.130 1.00 0.43 H new ATOM 0 HA ILE B 13 -3.496 -5.857 -4.369 1.00 0.44 H new ATOM 0 HB ILE B 13 -3.620 -7.516 -1.819 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -5.833 -6.496 -3.632 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.413 -8.172 -3.340 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -4.686 -5.507 -0.872 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.037 -5.168 -1.448 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -4.440 -4.653 -2.414 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.399 -7.530 -2.063 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.056 -7.933 -0.967 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -6.482 -6.230 -1.265 1.00 0.50 H new ATOM 715 N ASP B 14 -1.031 -7.445 -2.815 1.00 0.40 N ATOM 716 CA ASP B 14 0.357 -7.325 -2.373 1.00 0.43 C ATOM 717 C ASP B 14 1.204 -6.610 -3.420 1.00 0.46 C ATOM 718 O ASP B 14 2.147 -5.892 -3.086 1.00 0.48 O ATOM 719 CB ASP B 14 0.944 -8.708 -2.087 1.00 0.44 C ATOM 720 CG ASP B 14 1.926 -8.691 -0.931 1.00 0.51 C ATOM 721 OD1 ASP B 14 1.669 -7.968 0.055 1.00 1.13 O ATOM 722 OD2 ASP B 14 2.951 -9.400 -1.013 1.00 1.32 O ATOM 0 H ASP B 14 -1.427 -8.379 -2.708 1.00 0.40 H new ATOM 0 HA ASP B 14 0.369 -6.734 -1.457 1.00 0.43 H new ATOM 0 HB2 ASP B 14 0.135 -9.404 -1.863 1.00 0.44 H new ATOM 0 HB3 ASP B 14 1.445 -9.079 -2.981 1.00 0.44 H new ATOM 727 N HIS B 15 0.856 -6.806 -4.687 1.00 0.47 N ATOM 728 CA HIS B 15 1.580 -6.172 -5.779 1.00 0.52 C ATOM 729 C HIS B 15 1.197 -4.702 -5.886 1.00 0.53 C ATOM 730 O HIS B 15 1.997 -3.868 -6.314 1.00 0.56 O ATOM 731 CB HIS B 15 1.283 -6.886 -7.097 1.00 0.56 C ATOM 732 CG HIS B 15 2.382 -6.763 -8.106 1.00 0.76 C ATOM 733 ND1 HIS B 15 3.522 -6.014 -7.890 1.00 0.92 N ATOM 734 CD2 HIS B 15 2.516 -7.299 -9.343 1.00 1.01 C ATOM 735 CE1 HIS B 15 4.305 -6.095 -8.951 1.00 1.12 C ATOM 736 NE2 HIS B 15 3.719 -6.868 -9.845 1.00 1.19 N ATOM 0 H HIS B 15 0.079 -7.398 -4.981 1.00 0.47 H new ATOM 0 HA HIS B 15 2.648 -6.243 -5.572 1.00 0.52 H new ATOM 0 HB2 HIS B 15 1.102 -7.942 -6.896 1.00 0.56 H new ATOM 0 HB3 HIS B 15 0.364 -6.481 -7.521 1.00 0.56 H new ATOM 0 HD2 HIS B 15 1.808 -7.945 -9.841 1.00 1.01 H new ATOM 0 HE1 HIS B 15 5.263 -5.610 -9.067 1.00 1.12 H new ATOM 0 HE2 HIS B 15 4.098 -7.107 -10.761 1.00 1.19 H new ATOM 745 N GLU B 16 -0.033 -4.391 -5.492 1.00 0.52 N ATOM 746 CA GLU B 16 -0.526 -3.024 -5.544 1.00 0.56 C ATOM 747 C GLU B 16 -0.106 -2.243 -4.303 1.00 0.57 C ATOM 748 O GLU B 16 0.141 -1.041 -4.369 1.00 0.64 O ATOM 749 CB GLU B 16 -2.050 -3.014 -5.677 1.00 0.58 C ATOM 750 CG GLU B 16 -2.582 -4.044 -6.659 1.00 0.59 C ATOM 751 CD GLU B 16 -4.066 -4.303 -6.488 1.00 1.29 C ATOM 752 OE1 GLU B 16 -4.581 -4.087 -5.371 1.00 2.03 O ATOM 753 OE2 GLU B 16 -4.713 -4.721 -7.472 1.00 1.99 O ATOM 0 H GLU B 16 -0.705 -5.069 -5.133 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.088 -2.541 -6.418 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -2.493 -3.195 -4.698 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.372 -2.022 -5.994 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.392 -3.702 -7.676 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -2.037 -4.979 -6.530 1.00 0.59 H new ATOM 760 N ILE B 17 -0.023 -2.940 -3.175 1.00 0.53 N ATOM 761 CA ILE B 17 0.370 -2.322 -1.916 1.00 0.57 C ATOM 762 C ILE B 17 1.812 -1.834 -1.980 1.00 0.57 C ATOM 763 O ILE B 17 2.165 -0.810 -1.395 1.00 0.61 O ATOM 764 CB ILE B 17 0.232 -3.311 -0.741 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.147 -3.971 -0.757 1.00 0.58 C ATOM 766 CG2 ILE B 17 0.465 -2.600 0.584 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.166 -5.345 -0.123 1.00 1.06 C ATOM 0 H ILE B 17 -0.224 -3.938 -3.108 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.297 -1.475 -1.752 1.00 0.57 H new ATOM 0 HB ILE B 17 0.988 -4.088 -0.854 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -1.855 -3.328 -0.234 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -1.491 -4.051 -1.788 1.00 0.58 H new ATOM 0 HG21 ILE B 17 0.364 -3.313 1.402 1.00 0.66 H new ATOM 0 HG22 ILE B 17 1.468 -2.173 0.597 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.270 -1.804 0.704 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.176 -5.753 -0.170 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -0.483 -6.003 -0.660 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -0.853 -5.270 0.918 1.00 1.06 H new ATOM 779 N ALA B 18 2.642 -2.584 -2.699 1.00 0.53 N ATOM 780 CA ALA B 18 4.051 -2.246 -2.849 1.00 0.55 C ATOM 781 C ALA B 18 4.246 -1.128 -3.868 1.00 0.55 C ATOM 782 O ALA B 18 5.118 -0.275 -3.706 1.00 0.57 O ATOM 783 CB ALA B 18 4.845 -3.478 -3.255 1.00 0.58 C ATOM 0 H ALA B 18 2.360 -3.433 -3.188 1.00 0.53 H new ATOM 0 HA ALA B 18 4.418 -1.889 -1.887 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.897 -3.213 -3.364 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.742 -4.246 -2.489 1.00 0.58 H new ATOM 0 HB3 ALA B 18 4.466 -3.859 -4.204 1.00 0.58 H new ATOM 789 N ASP B 19 3.430 -1.138 -4.918 1.00 0.55 N ATOM 790 CA ASP B 19 3.517 -0.122 -5.960 1.00 0.57 C ATOM 791 C ASP B 19 3.410 1.277 -5.362 1.00 0.55 C ATOM 792 O ASP B 19 4.220 2.156 -5.658 1.00 0.57 O ATOM 793 CB ASP B 19 2.415 -0.331 -7.000 1.00 0.61 C ATOM 794 CG ASP B 19 2.882 -0.023 -8.409 1.00 0.93 C ATOM 795 OD1 ASP B 19 3.449 -0.928 -9.057 1.00 1.58 O ATOM 796 OD2 ASP B 19 2.683 1.123 -8.864 1.00 1.57 O ATOM 0 H ASP B 19 2.703 -1.837 -5.069 1.00 0.55 H new ATOM 0 HA ASP B 19 4.487 -0.218 -6.447 1.00 0.57 H new ATOM 0 HB2 ASP B 19 2.067 -1.363 -6.953 1.00 0.61 H new ATOM 0 HB3 ASP B 19 1.564 0.304 -6.756 1.00 0.61 H new ATOM 801 N LEU B 20 2.407 1.473 -4.513 1.00 0.52 N ATOM 802 CA LEU B 20 2.196 2.763 -3.869 1.00 0.52 C ATOM 803 C LEU B 20 3.380 3.129 -2.984 1.00 0.50 C ATOM 804 O LEU B 20 3.936 4.222 -3.095 1.00 0.50 O ATOM 805 CB LEU B 20 0.913 2.742 -3.036 1.00 0.57 C ATOM 806 CG LEU B 20 -0.286 2.060 -3.698 1.00 0.58 C ATOM 807 CD1 LEU B 20 -1.553 2.337 -2.907 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.444 2.526 -5.138 1.00 0.62 C ATOM 0 H LEU B 20 1.729 0.756 -4.256 1.00 0.52 H new ATOM 0 HA LEU B 20 2.100 3.516 -4.651 1.00 0.52 H new ATOM 0 HB2 LEU B 20 1.121 2.238 -2.092 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.639 3.769 -2.796 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.108 0.985 -3.706 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.398 1.846 -3.390 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.440 1.953 -1.893 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -1.731 3.412 -2.870 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.302 2.028 -5.589 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.599 3.605 -5.156 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.456 2.279 -5.701 1.00 0.62 H new ATOM 820 N GLN B 21 3.762 2.209 -2.102 1.00 0.51 N ATOM 821 CA GLN B 21 4.882 2.438 -1.193 1.00 0.52 C ATOM 822 C GLN B 21 6.101 2.961 -1.947 1.00 0.51 C ATOM 823 O GLN B 21 6.901 3.723 -1.402 1.00 0.51 O ATOM 824 CB GLN B 21 5.239 1.146 -0.455 1.00 0.56 C ATOM 825 CG GLN B 21 6.019 1.375 0.830 1.00 0.88 C ATOM 826 CD GLN B 21 6.268 0.091 1.597 1.00 1.31 C ATOM 827 OE1 GLN B 21 5.657 -0.153 2.637 1.00 1.98 O ATOM 828 NE2 GLN B 21 7.173 -0.736 1.086 1.00 1.93 N ATOM 0 H GLN B 21 3.313 1.299 -1.997 1.00 0.51 H new ATOM 0 HA GLN B 21 4.578 3.192 -0.467 1.00 0.52 H new ATOM 0 HB2 GLN B 21 4.322 0.605 -0.222 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.825 0.509 -1.117 1.00 0.56 H new ATOM 0 HG2 GLN B 21 6.974 1.843 0.592 1.00 0.88 H new ATOM 0 HG3 GLN B 21 5.471 2.072 1.464 1.00 0.88 H new ATOM 0 HE21 GLN B 21 7.655 -0.493 0.221 1.00 1.93 H new ATOM 0 HE22 GLN B 21 7.386 -1.615 1.559 1.00 1.93 H new ATOM 837 N ALA B 22 6.232 2.553 -3.204 1.00 0.52 N ATOM 838 CA ALA B 22 7.348 2.987 -4.034 1.00 0.55 C ATOM 839 C ALA B 22 7.169 4.437 -4.465 1.00 0.54 C ATOM 840 O ALA B 22 8.142 5.176 -4.615 1.00 0.62 O ATOM 841 CB ALA B 22 7.484 2.084 -5.250 1.00 0.60 C ATOM 0 H ALA B 22 5.579 1.923 -3.670 1.00 0.52 H new ATOM 0 HA ALA B 22 8.262 2.918 -3.444 1.00 0.55 H new ATOM 0 HB1 ALA B 22 8.322 2.420 -5.861 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.661 1.059 -4.924 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.567 2.125 -5.838 1.00 0.60 H new ATOM 847 N LYS B 23 5.916 4.838 -4.661 1.00 0.54 N ATOM 848 CA LYS B 23 5.606 6.202 -5.074 1.00 0.55 C ATOM 849 C LYS B 23 5.965 7.200 -3.978 1.00 0.49 C ATOM 850 O LYS B 23 6.364 8.329 -4.262 1.00 0.55 O ATOM 851 CB LYS B 23 4.123 6.329 -5.428 1.00 0.59 C ATOM 852 CG LYS B 23 3.611 5.217 -6.327 1.00 0.69 C ATOM 853 CD LYS B 23 4.450 5.082 -7.587 1.00 0.76 C ATOM 854 CE LYS B 23 3.822 4.113 -8.575 1.00 0.96 C ATOM 855 NZ LYS B 23 2.972 4.814 -9.577 1.00 1.43 N ATOM 0 H LYS B 23 5.100 4.238 -4.540 1.00 0.54 H new ATOM 0 HA LYS B 23 6.204 6.429 -5.957 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.539 6.338 -4.508 1.00 0.59 H new ATOM 0 HB3 LYS B 23 3.957 7.287 -5.920 1.00 0.59 H new ATOM 0 HG2 LYS B 23 3.620 4.274 -5.781 1.00 0.69 H new ATOM 0 HG3 LYS B 23 2.575 5.417 -6.599 1.00 0.69 H new ATOM 0 HD2 LYS B 23 4.563 6.059 -8.056 1.00 0.76 H new ATOM 0 HD3 LYS B 23 5.450 4.737 -7.324 1.00 0.76 H new ATOM 0 HE2 LYS B 23 4.607 3.559 -9.089 1.00 0.96 H new ATOM 0 HE3 LYS B 23 3.219 3.383 -8.034 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 2.562 4.118 -10.232 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 2.207 5.322 -9.089 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 3.552 5.492 -10.111 1.00 1.43 H new ATOM 869 N ARG B 24 5.815 6.782 -2.724 1.00 0.45 N ATOM 870 CA ARG B 24 6.119 7.648 -1.591 1.00 0.47 C ATOM 871 C ARG B 24 7.625 7.825 -1.419 1.00 0.52 C ATOM 872 O ARG B 24 8.111 8.939 -1.233 1.00 0.60 O ATOM 873 CB ARG B 24 5.514 7.075 -0.308 1.00 0.55 C ATOM 874 CG ARG B 24 4.247 7.786 0.134 1.00 1.05 C ATOM 875 CD ARG B 24 3.996 7.611 1.624 1.00 1.09 C ATOM 876 NE ARG B 24 4.012 8.886 2.336 1.00 1.29 N ATOM 877 CZ ARG B 24 4.363 9.022 3.614 1.00 1.81 C ATOM 878 NH1 ARG B 24 4.718 7.964 4.331 1.00 2.28 N ATOM 879 NH2 ARG B 24 4.353 10.222 4.178 1.00 2.12 N ATOM 0 H ARG B 24 5.486 5.851 -2.468 1.00 0.45 H new ATOM 0 HA ARG B 24 5.680 8.625 -1.791 1.00 0.47 H new ATOM 0 HB2 ARG B 24 5.294 6.018 -0.460 1.00 0.55 H new ATOM 0 HB3 ARG B 24 6.253 7.135 0.491 1.00 0.55 H new ATOM 0 HG2 ARG B 24 4.325 8.848 -0.100 1.00 1.05 H new ATOM 0 HG3 ARG B 24 3.397 7.397 -0.427 1.00 1.05 H new ATOM 0 HD2 ARG B 24 3.032 7.124 1.774 1.00 1.09 H new ATOM 0 HD3 ARG B 24 4.755 6.952 2.044 1.00 1.09 H new ATOM 0 HE ARG B 24 3.738 9.724 1.823 1.00 1.29 H new ATOM 0 HH11 ARG B 24 4.724 7.037 3.904 1.00 2.28 H new ATOM 0 HH12 ARG B 24 4.985 8.077 5.309 1.00 2.28 H new ATOM 0 HH21 ARG B 24 4.077 11.039 3.634 1.00 2.12 H new ATOM 0 HH22 ARG B 24 4.621 10.328 5.156 1.00 2.12 H new ATOM 893 N THR B 25 8.357 6.718 -1.476 1.00 0.52 N ATOM 894 CA THR B 25 9.807 6.747 -1.318 1.00 0.60 C ATOM 895 C THR B 25 10.459 7.639 -2.367 1.00 0.61 C ATOM 896 O THR B 25 11.243 8.529 -2.039 1.00 0.67 O ATOM 897 CB THR B 25 10.379 5.337 -1.426 1.00 0.64 C ATOM 898 OG1 THR B 25 9.389 4.368 -1.130 1.00 0.70 O ATOM 899 CG2 THR B 25 11.553 5.095 -0.502 1.00 0.75 C ATOM 0 H THR B 25 7.969 5.787 -1.631 1.00 0.52 H new ATOM 0 HA THR B 25 10.024 7.155 -0.331 1.00 0.60 H new ATOM 0 HB THR B 25 10.724 5.244 -2.456 1.00 0.64 H new ATOM 0 HG1 THR B 25 9.776 3.471 -1.207 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.912 4.074 -0.629 1.00 0.75 H new ATOM 0 HG22 THR B 25 12.355 5.793 -0.742 1.00 0.75 H new ATOM 0 HG23 THR B 25 11.239 5.243 0.531 1.00 0.75 H new ATOM 907 N ARG B 26 10.133 7.391 -3.631 1.00 0.61 N ATOM 908 CA ARG B 26 10.692 8.169 -4.731 1.00 0.68 C ATOM 909 C ARG B 26 10.505 9.659 -4.478 1.00 0.64 C ATOM 910 O ARG B 26 11.438 10.452 -4.630 1.00 0.71 O ATOM 911 CB ARG B 26 10.036 7.771 -6.054 1.00 0.72 C ATOM 912 CG ARG B 26 8.526 7.941 -6.063 1.00 0.67 C ATOM 913 CD ARG B 26 7.925 7.501 -7.388 1.00 1.10 C ATOM 914 NE ARG B 26 6.659 8.174 -7.667 1.00 1.56 N ATOM 915 CZ ARG B 26 6.104 8.241 -8.876 1.00 2.14 C ATOM 916 NH1 ARG B 26 6.700 7.676 -9.918 1.00 2.60 N ATOM 917 NH2 ARG B 26 4.950 8.872 -9.041 1.00 2.89 N ATOM 0 H ARG B 26 9.485 6.658 -3.919 1.00 0.61 H new ATOM 0 HA ARG B 26 11.760 7.958 -4.794 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.465 8.371 -6.857 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.277 6.730 -6.270 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.088 7.359 -5.252 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.275 8.985 -5.877 1.00 0.67 H new ATOM 0 HD2 ARG B 26 8.631 7.709 -8.192 1.00 1.10 H new ATOM 0 HD3 ARG B 26 7.766 6.423 -7.374 1.00 1.10 H new ATOM 0 HE ARG B 26 6.171 8.619 -6.890 1.00 1.56 H new ATOM 0 HH11 ARG B 26 7.587 7.188 -9.795 1.00 2.60 H new ATOM 0 HH12 ARG B 26 6.271 7.730 -10.842 1.00 2.60 H new ATOM 0 HH21 ARG B 26 4.487 9.306 -8.242 1.00 2.89 H new ATOM 0 HH22 ARG B 26 4.525 8.924 -9.967 1.00 2.89 H new ATOM 931 N LEU B 27 9.299 10.032 -4.074 1.00 0.57 N ATOM 932 CA LEU B 27 8.998 11.425 -3.786 1.00 0.55 C ATOM 933 C LEU B 27 9.849 11.917 -2.622 1.00 0.56 C ATOM 934 O LEU B 27 10.284 13.066 -2.604 1.00 0.61 O ATOM 935 CB LEU B 27 7.512 11.605 -3.466 1.00 0.51 C ATOM 936 CG LEU B 27 6.656 12.101 -4.632 1.00 0.60 C ATOM 937 CD1 LEU B 27 6.683 11.103 -5.779 1.00 1.38 C ATOM 938 CD2 LEU B 27 5.227 12.352 -4.175 1.00 1.34 C ATOM 0 H LEU B 27 8.517 9.392 -3.939 1.00 0.57 H new ATOM 0 HA LEU B 27 9.232 12.016 -4.671 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.112 10.652 -3.121 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.416 12.309 -2.639 1.00 0.51 H new ATOM 0 HG LEU B 27 7.074 13.043 -4.988 1.00 0.60 H new ATOM 0 HD11 LEU B 27 6.068 11.474 -6.599 1.00 1.38 H new ATOM 0 HD12 LEU B 27 7.709 10.974 -6.125 1.00 1.38 H new ATOM 0 HD13 LEU B 27 6.292 10.145 -5.437 1.00 1.38 H new ATOM 0 HD21 LEU B 27 4.632 12.704 -5.018 1.00 1.34 H new ATOM 0 HD22 LEU B 27 4.800 11.426 -3.791 1.00 1.34 H new ATOM 0 HD23 LEU B 27 5.224 13.106 -3.388 1.00 1.34 H new ATOM 950 N VAL B 28 10.097 11.034 -1.655 1.00 0.57 N ATOM 951 CA VAL B 28 10.910 11.393 -0.500 1.00 0.63 C ATOM 952 C VAL B 28 12.321 11.747 -0.940 1.00 0.73 C ATOM 953 O VAL B 28 12.878 12.763 -0.524 1.00 0.79 O ATOM 954 CB VAL B 28 10.977 10.252 0.529 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.742 10.693 1.770 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.578 9.777 0.898 1.00 0.63 C ATOM 0 H VAL B 28 9.749 10.075 -1.650 1.00 0.57 H new ATOM 0 HA VAL B 28 10.437 12.255 -0.029 1.00 0.63 H new ATOM 0 HB VAL B 28 11.512 9.416 0.078 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.778 9.872 2.486 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.757 10.976 1.490 1.00 0.77 H new ATOM 0 HG13 VAL B 28 11.239 11.547 2.223 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.648 8.970 1.627 1.00 0.63 H new ATOM 0 HG22 VAL B 28 9.014 10.605 1.327 1.00 0.63 H new ATOM 0 HG23 VAL B 28 9.069 9.416 0.004 1.00 0.63 H new ATOM 966 N GLN B 29 12.890 10.907 -1.799 1.00 0.80 N ATOM 967 CA GLN B 29 14.233 11.139 -2.315 1.00 0.92 C ATOM 968 C GLN B 29 14.333 12.549 -2.881 1.00 0.94 C ATOM 969 O GLN B 29 15.388 13.182 -2.829 1.00 1.02 O ATOM 970 CB GLN B 29 14.576 10.109 -3.396 1.00 1.05 C ATOM 971 CG GLN B 29 15.362 8.918 -2.872 1.00 1.34 C ATOM 972 CD GLN B 29 14.832 7.596 -3.393 1.00 1.63 C ATOM 973 OE1 GLN B 29 15.200 7.152 -4.481 1.00 2.33 O ATOM 974 NE2 GLN B 29 13.963 6.959 -2.617 1.00 1.99 N ATOM 0 H GLN B 29 12.442 10.061 -2.151 1.00 0.80 H new ATOM 0 HA GLN B 29 14.947 11.032 -1.498 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.653 9.752 -3.853 1.00 1.05 H new ATOM 0 HB3 GLN B 29 15.152 10.597 -4.182 1.00 1.05 H new ATOM 0 HG2 GLN B 29 16.409 9.024 -3.158 1.00 1.34 H new ATOM 0 HG3 GLN B 29 15.328 8.915 -1.783 1.00 1.34 H new ATOM 0 HE21 GLN B 29 13.686 7.364 -1.723 1.00 1.99 H new ATOM 0 HE22 GLN B 29 13.573 6.065 -2.915 1.00 1.99 H new ATOM 983 N GLN B 30 13.215 13.037 -3.410 1.00 0.93 N ATOM 984 CA GLN B 30 13.156 14.378 -3.972 1.00 1.05 C ATOM 985 C GLN B 30 13.202 15.424 -2.863 1.00 1.03 C ATOM 986 O GLN B 30 13.706 16.530 -3.060 1.00 1.16 O ATOM 987 CB GLN B 30 11.882 14.552 -4.800 1.00 1.14 C ATOM 988 CG GLN B 30 11.991 15.630 -5.866 1.00 1.56 C ATOM 989 CD GLN B 30 11.903 15.073 -7.273 1.00 1.85 C ATOM 990 OE1 GLN B 30 10.819 14.752 -7.760 1.00 2.32 O ATOM 991 NE2 GLN B 30 13.048 14.952 -7.934 1.00 2.39 N ATOM 0 H GLN B 30 12.337 12.521 -3.460 1.00 0.93 H new ATOM 0 HA GLN B 30 14.021 14.516 -4.621 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.637 13.604 -5.278 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.055 14.795 -4.132 1.00 1.14 H new ATOM 0 HG2 GLN B 30 11.197 16.362 -5.719 1.00 1.56 H new ATOM 0 HG3 GLN B 30 12.937 16.158 -5.747 1.00 1.56 H new ATOM 0 HE21 GLN B 30 13.924 15.230 -7.492 1.00 2.39 H new ATOM 0 HE22 GLN B 30 13.052 14.581 -8.884 1.00 2.39 H new ATOM 1000 N HIS B 31 12.678 15.066 -1.691 1.00 0.92 N ATOM 1001 CA HIS B 31 12.670 15.978 -0.551 1.00 1.01 C ATOM 1002 C HIS B 31 12.847 15.218 0.764 1.00 1.11 C ATOM 1003 O HIS B 31 11.933 15.158 1.586 1.00 1.33 O ATOM 1004 CB HIS B 31 11.373 16.793 -0.518 1.00 1.26 C ATOM 1005 CG HIS B 31 10.147 15.968 -0.283 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.672 15.055 -1.195 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.292 15.924 0.768 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.580 14.487 -0.720 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.329 14.994 0.471 1.00 3.18 N ATOM 0 H HIS B 31 12.256 14.156 -1.508 1.00 0.92 H new ATOM 0 HA HIS B 31 13.511 16.662 -0.668 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.448 17.547 0.266 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.265 17.326 -1.463 1.00 1.26 H new ATOM 0 HD1 HIS B 31 10.098 14.849 -2.099 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.357 16.512 1.671 1.00 2.73 H new ATOM 0 HE1 HIS B 31 7.991 13.734 -1.222 1.00 2.71 H new