USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 346 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: A 11 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.234 USER MOD Single : A 14 HIS : no HD1:sc= -0.552 K(o=-0.55,f=-1.1) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.155 K(o=-0.15,f=-0.68) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.495 K(o=-0.5,f=-3.7) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -54:sc= 0.391 USER MOD Single : A 43 ASN : amide:sc= -0.139 K(o=-0.14,f=-2.1!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -1.64 K(o=-1.6,f=-4.7!) USER MOD Single : A 54 THR OG1 : rot 180:sc= -1.36 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 7 8.164 5.612 8.181 1.00 0.00 N ATOM 89 CA PRO A 7 6.889 5.931 8.830 1.00 0.00 C ATOM 90 C PRO A 7 6.794 7.399 9.230 1.00 0.00 C ATOM 91 O PRO A 7 7.592 7.886 10.032 1.00 0.00 O ATOM 92 CB PRO A 7 6.889 5.037 10.072 1.00 0.00 C ATOM 93 CG PRO A 7 8.329 4.791 10.362 1.00 0.00 C ATOM 94 CD PRO A 7 9.021 4.764 9.027 1.00 0.00 C ATOM 0 HA PRO A 7 6.041 5.762 8.167 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.394 5.526 10.911 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.357 4.104 9.888 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.739 5.576 10.998 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.465 3.848 10.891 1.00 0.00 H new ATOM 0 HD2 PRO A 7 10.036 5.157 9.092 1.00 0.00 H new ATOM 0 HD3 PRO A 7 9.096 3.750 8.634 1.00 0.00 H new ATOM 102 N ILE A 8 5.814 8.099 8.669 1.00 0.00 N ATOM 103 CA ILE A 8 5.615 9.511 8.969 1.00 0.00 C ATOM 104 C ILE A 8 4.272 9.743 9.654 1.00 0.00 C ATOM 105 O ILE A 8 3.238 9.252 9.200 1.00 0.00 O ATOM 106 CB ILE A 8 5.684 10.373 7.695 1.00 0.00 C ATOM 107 CG1 ILE A 8 6.919 10.003 6.870 1.00 0.00 C ATOM 108 CG2 ILE A 8 5.705 11.851 8.056 1.00 0.00 C ATOM 109 CD1 ILE A 8 8.226 10.332 7.557 1.00 0.00 C ATOM 0 H ILE A 8 5.145 7.711 8.004 1.00 0.00 H new ATOM 0 HA ILE A 8 6.420 9.807 9.642 1.00 0.00 H new ATOM 0 HB ILE A 8 4.796 10.179 7.093 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.892 8.936 6.650 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.878 10.527 5.915 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.754 12.447 7.145 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.799 12.104 8.607 1.00 0.00 H new ATOM 0 HG23 ILE A 8 6.577 12.062 8.675 1.00 0.00 H new ATOM 0 HD11 ILE A 8 9.058 10.043 6.915 1.00 0.00 H new ATOM 0 HD12 ILE A 8 8.274 11.403 7.753 1.00 0.00 H new ATOM 0 HD13 ILE A 8 8.289 9.788 8.499 1.00 0.00 H new ATOM 121 N CYS A 9 4.294 10.497 10.748 1.00 0.00 N ATOM 122 CA CYS A 9 3.079 10.797 11.495 1.00 0.00 C ATOM 123 C CYS A 9 2.838 12.303 11.560 1.00 0.00 C ATOM 124 O CYS A 9 3.731 13.099 11.270 1.00 0.00 O ATOM 125 CB CYS A 9 3.172 10.223 12.911 1.00 0.00 C ATOM 126 SG CYS A 9 2.243 8.674 13.147 1.00 0.00 S ATOM 0 H CYS A 9 5.141 10.912 11.137 1.00 0.00 H new ATOM 0 HA CYS A 9 2.239 10.334 10.976 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.220 10.046 13.152 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.804 10.966 13.618 1.00 0.00 H new ATOM 131 N LYS A 10 1.624 12.685 11.942 1.00 0.00 N ATOM 132 CA LYS A 10 1.264 14.094 12.047 1.00 0.00 C ATOM 133 C LYS A 10 0.557 14.379 13.368 1.00 0.00 C ATOM 134 O LYS A 10 -0.197 13.546 13.871 1.00 0.00 O ATOM 135 CB LYS A 10 0.363 14.500 10.878 1.00 0.00 C ATOM 136 CG LYS A 10 -0.902 13.666 10.767 1.00 0.00 C ATOM 137 CD LYS A 10 -1.324 13.484 9.318 1.00 0.00 C ATOM 138 CE LYS A 10 -2.775 13.889 9.106 1.00 0.00 C ATOM 139 NZ LYS A 10 -3.506 12.907 8.258 1.00 0.00 N ATOM 0 H LYS A 10 0.873 12.039 12.184 1.00 0.00 H new ATOM 0 HA LYS A 10 2.182 14.680 12.012 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.088 15.549 10.989 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.927 14.415 9.949 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.737 12.690 11.224 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.706 14.147 11.324 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.680 14.081 8.672 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.189 12.442 9.027 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.273 13.976 10.072 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.813 14.873 8.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.491 13.218 8.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.046 12.842 7.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.492 11.974 8.717 1.00 0.00 H new ATOM 153 N SER A 11 0.805 15.560 13.925 1.00 0.00 N ATOM 154 CA SER A 11 0.194 15.952 15.190 1.00 0.00 C ATOM 155 C SER A 11 -0.005 17.464 15.251 1.00 0.00 C ATOM 156 O SER A 11 0.795 18.228 14.711 1.00 0.00 O ATOM 157 CB SER A 11 1.061 15.493 16.364 1.00 0.00 C ATOM 158 OG SER A 11 0.284 15.327 17.537 1.00 0.00 O ATOM 0 H SER A 11 1.425 16.262 13.520 1.00 0.00 H new ATOM 0 HA SER A 11 -0.782 15.471 15.258 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.551 14.552 16.112 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.849 16.224 16.546 1.00 0.00 H new ATOM 0 HG SER A 11 0.861 15.032 18.272 1.00 0.00 H new ATOM 164 N ARG A 12 -1.077 17.887 15.912 1.00 0.00 N ATOM 165 CA ARG A 12 -1.383 19.306 16.043 1.00 0.00 C ATOM 166 C ARG A 12 -0.729 19.890 17.291 1.00 0.00 C ATOM 167 O ARG A 12 -0.656 19.235 18.331 1.00 0.00 O ATOM 168 CB ARG A 12 -2.897 19.520 16.100 1.00 0.00 C ATOM 169 CG ARG A 12 -3.536 19.010 17.381 1.00 0.00 C ATOM 170 CD ARG A 12 -4.976 18.576 17.151 1.00 0.00 C ATOM 171 NE ARG A 12 -5.930 19.518 17.730 1.00 0.00 N ATOM 172 CZ ARG A 12 -7.239 19.463 17.514 1.00 0.00 C ATOM 173 NH1 ARG A 12 -7.747 18.518 16.735 1.00 0.00 N ATOM 174 NH2 ARG A 12 -8.044 20.356 18.076 1.00 0.00 N ATOM 0 H ARG A 12 -1.748 17.267 16.365 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.983 19.820 15.169 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.109 20.584 15.997 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.359 19.019 15.249 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.959 18.170 17.767 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.507 19.792 18.140 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.161 18.485 16.081 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.131 17.589 17.587 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.571 20.258 18.333 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.132 17.831 16.300 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.753 18.478 16.571 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.657 21.086 18.675 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.049 20.313 17.909 1.00 0.00 H new ATOM 188 N SER A 13 -0.253 21.127 17.181 1.00 0.00 N ATOM 189 CA SER A 13 0.399 21.797 18.299 1.00 0.00 C ATOM 190 C SER A 13 -0.587 22.689 19.048 1.00 0.00 C ATOM 191 O SER A 13 -1.796 22.621 18.825 1.00 0.00 O ATOM 192 CB SER A 13 1.582 22.631 17.802 1.00 0.00 C ATOM 193 OG SER A 13 2.470 22.939 18.861 1.00 0.00 O ATOM 0 H SER A 13 -0.307 21.685 16.329 1.00 0.00 H new ATOM 0 HA SER A 13 0.765 21.033 18.985 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.115 22.084 17.024 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.216 23.553 17.350 1.00 0.00 H new ATOM 0 HG SER A 13 3.218 23.471 18.517 1.00 0.00 H new ATOM 199 N HIS A 14 -0.061 23.526 19.937 1.00 0.00 N ATOM 200 CA HIS A 14 -0.894 24.432 20.719 1.00 0.00 C ATOM 201 C HIS A 14 -0.171 25.752 20.973 1.00 0.00 C ATOM 202 O HIS A 14 -0.202 26.283 22.083 1.00 0.00 O ATOM 203 CB HIS A 14 -1.280 23.784 22.049 1.00 0.00 C ATOM 204 CG HIS A 14 -1.909 22.434 21.897 1.00 0.00 C ATOM 205 ND1 HIS A 14 -3.140 22.239 21.307 1.00 0.00 N ATOM 206 CD2 HIS A 14 -1.470 21.206 22.261 1.00 0.00 C ATOM 207 CE1 HIS A 14 -3.431 20.951 21.316 1.00 0.00 C ATOM 208 NE2 HIS A 14 -2.434 20.302 21.889 1.00 0.00 N ATOM 0 H HIS A 14 0.938 23.595 20.133 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.799 24.638 20.148 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -0.390 23.693 22.671 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.972 24.441 22.576 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.535 20.980 22.753 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -4.332 20.504 20.922 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -2.388 19.293 22.032 1.00 0.00 H new ATOM 216 N GLU A 15 0.479 26.274 19.938 1.00 0.00 N ATOM 217 CA GLU A 15 1.211 27.530 20.051 1.00 0.00 C ATOM 218 C GLU A 15 1.336 28.211 18.691 1.00 0.00 C ATOM 219 O GLU A 15 0.955 29.371 18.529 1.00 0.00 O ATOM 220 CB GLU A 15 2.602 27.284 20.640 1.00 0.00 C ATOM 221 CG GLU A 15 2.808 27.924 22.002 1.00 0.00 C ATOM 222 CD GLU A 15 3.364 29.331 21.908 1.00 0.00 C ATOM 223 OE1 GLU A 15 4.447 29.503 21.311 1.00 0.00 O ATOM 224 OE2 GLU A 15 2.715 30.262 22.431 1.00 0.00 O ATOM 0 H GLU A 15 0.514 25.847 19.012 1.00 0.00 H new ATOM 0 HA GLU A 15 0.653 28.188 20.718 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.767 26.210 20.724 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.353 27.669 19.950 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.858 27.948 22.535 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.488 27.307 22.590 1.00 0.00 H new ATOM 231 N TYR A 16 1.872 27.483 17.718 1.00 0.00 N ATOM 232 CA TYR A 16 2.050 28.017 16.373 1.00 0.00 C ATOM 233 C TYR A 16 1.031 27.416 15.409 1.00 0.00 C ATOM 234 O TYR A 16 1.379 26.974 14.315 1.00 0.00 O ATOM 235 CB TYR A 16 3.468 27.736 15.874 1.00 0.00 C ATOM 236 CG TYR A 16 3.965 28.745 14.864 1.00 0.00 C ATOM 237 CD1 TYR A 16 4.630 29.896 15.272 1.00 0.00 C ATOM 238 CD2 TYR A 16 3.770 28.550 13.502 1.00 0.00 C ATOM 239 CE1 TYR A 16 5.086 30.821 14.353 1.00 0.00 C ATOM 240 CE2 TYR A 16 4.224 29.469 12.576 1.00 0.00 C ATOM 241 CZ TYR A 16 4.881 30.603 13.007 1.00 0.00 C ATOM 242 OH TYR A 16 5.333 31.522 12.088 1.00 0.00 O ATOM 0 H TYR A 16 2.191 26.521 17.835 1.00 0.00 H new ATOM 0 HA TYR A 16 1.893 29.095 16.414 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.148 27.722 16.726 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.497 26.742 15.427 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.793 30.070 16.325 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.254 27.664 13.161 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.600 31.710 14.687 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.066 29.301 11.521 1.00 0.00 H new ATOM 0 HH TYR A 16 5.109 31.218 11.184 1.00 0.00 H new ATOM 252 N LYS A 17 -0.231 27.405 15.824 1.00 0.00 N ATOM 253 CA LYS A 17 -1.304 26.862 14.999 1.00 0.00 C ATOM 254 C LYS A 17 -2.549 27.740 15.078 1.00 0.00 C ATOM 255 O LYS A 17 -3.559 27.351 15.662 1.00 0.00 O ATOM 256 CB LYS A 17 -1.643 25.437 15.442 1.00 0.00 C ATOM 257 CG LYS A 17 -1.325 25.161 16.901 1.00 0.00 C ATOM 258 CD LYS A 17 -2.122 26.065 17.827 1.00 0.00 C ATOM 259 CE LYS A 17 -3.562 25.595 17.960 1.00 0.00 C ATOM 260 NZ LYS A 17 -4.440 26.654 18.530 1.00 0.00 N ATOM 0 H LYS A 17 -0.536 27.766 16.728 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.960 26.843 13.965 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.704 25.255 15.269 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.093 24.732 14.819 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.545 24.118 17.131 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.259 25.308 17.076 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.652 26.085 18.810 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.105 27.086 17.444 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.939 25.298 16.981 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.598 24.711 18.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.413 26.295 18.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.095 26.919 19.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.426 27.488 17.909 1.00 0.00 H new ATOM 315 N ILE A 21 0.065 30.683 6.705 1.00 0.00 N ATOM 316 CA ILE A 21 -0.332 30.256 5.369 1.00 0.00 C ATOM 317 C ILE A 21 0.858 29.704 4.591 1.00 0.00 C ATOM 318 O ILE A 21 0.718 29.273 3.447 1.00 0.00 O ATOM 319 CB ILE A 21 -0.960 31.414 4.571 1.00 0.00 C ATOM 320 CG1 ILE A 21 -1.923 32.208 5.455 1.00 0.00 C ATOM 321 CG2 ILE A 21 -1.678 30.881 3.340 1.00 0.00 C ATOM 322 CD1 ILE A 21 -3.035 31.368 6.044 1.00 0.00 C ATOM 0 HA ILE A 21 -1.075 29.469 5.498 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.164 32.083 4.242 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.361 32.672 6.265 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.361 33.015 4.868 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.117 31.711 2.787 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.967 30.356 2.703 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.466 30.194 3.648 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.679 31.996 6.659 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.622 30.925 5.239 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.606 30.576 6.659 1.00 0.00 H new ATOM 334 N GLN A 22 2.028 29.719 5.222 1.00 0.00 N ATOM 335 CA GLN A 22 3.243 29.219 4.589 1.00 0.00 C ATOM 336 C GLN A 22 3.640 27.864 5.167 1.00 0.00 C ATOM 337 O GLN A 22 3.990 27.759 6.343 1.00 0.00 O ATOM 338 CB GLN A 22 4.386 30.219 4.770 1.00 0.00 C ATOM 339 CG GLN A 22 4.128 31.564 4.110 1.00 0.00 C ATOM 340 CD GLN A 22 3.751 32.640 5.109 1.00 0.00 C ATOM 341 OE1 GLN A 22 4.279 32.685 6.220 1.00 0.00 O ATOM 342 NE2 GLN A 22 2.832 33.516 4.717 1.00 0.00 N ATOM 0 H GLN A 22 2.160 30.072 6.170 1.00 0.00 H new ATOM 0 HA GLN A 22 3.044 29.095 3.525 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.557 30.373 5.835 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.300 29.791 4.359 1.00 0.00 H new ATOM 0 HG2 GLN A 22 5.020 31.875 3.566 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.328 31.458 3.377 1.00 0.00 H new ATOM 0 HE21 GLN A 22 2.420 33.441 3.787 1.00 0.00 H new ATOM 0 HE22 GLN A 22 2.538 34.263 5.346 1.00 0.00 H new ATOM 351 N ASP A 23 3.582 26.831 4.335 1.00 0.00 N ATOM 352 CA ASP A 23 3.936 25.483 4.763 1.00 0.00 C ATOM 353 C ASP A 23 5.373 25.434 5.272 1.00 0.00 C ATOM 354 O ASP A 23 5.667 24.774 6.268 1.00 0.00 O ATOM 355 CB ASP A 23 3.757 24.495 3.609 1.00 0.00 C ATOM 356 CG ASP A 23 2.504 24.770 2.800 1.00 0.00 C ATOM 357 OD1 ASP A 23 1.467 25.107 3.409 1.00 0.00 O ATOM 358 OD2 ASP A 23 2.561 24.648 1.559 1.00 0.00 O ATOM 0 H ASP A 23 3.293 26.901 3.359 1.00 0.00 H new ATOM 0 HA ASP A 23 3.271 25.201 5.579 1.00 0.00 H new ATOM 0 HB2 ASP A 23 4.627 24.544 2.954 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.714 23.481 4.006 1.00 0.00 H new ATOM 363 N MET A 24 6.264 26.137 4.580 1.00 0.00 N ATOM 364 CA MET A 24 7.671 26.174 4.963 1.00 0.00 C ATOM 365 C MET A 24 7.832 26.669 6.397 1.00 0.00 C ATOM 366 O MET A 24 8.538 26.058 7.199 1.00 0.00 O ATOM 367 CB MET A 24 8.458 27.075 4.009 1.00 0.00 C ATOM 368 CG MET A 24 9.483 26.326 3.173 1.00 0.00 C ATOM 369 SD MET A 24 10.171 27.338 1.848 1.00 0.00 S ATOM 370 CE MET A 24 10.980 26.088 0.853 1.00 0.00 C ATOM 0 H MET A 24 6.037 26.688 3.752 1.00 0.00 H new ATOM 0 HA MET A 24 8.065 25.160 4.901 1.00 0.00 H new ATOM 0 HB2 MET A 24 7.760 27.583 3.344 1.00 0.00 H new ATOM 0 HB3 MET A 24 8.967 27.846 4.587 1.00 0.00 H new ATOM 0 HG2 MET A 24 10.291 25.981 3.819 1.00 0.00 H new ATOM 0 HG3 MET A 24 9.018 25.439 2.743 1.00 0.00 H new ATOM 0 HE1 MET A 24 11.454 26.559 -0.008 1.00 0.00 H new ATOM 0 HE2 MET A 24 11.737 25.580 1.451 1.00 0.00 H new ATOM 0 HE3 MET A 24 10.242 25.363 0.509 1.00 0.00 H new ATOM 380 N ASP A 25 7.173 27.778 6.712 1.00 0.00 N ATOM 381 CA ASP A 25 7.242 28.355 8.050 1.00 0.00 C ATOM 382 C ASP A 25 6.659 27.397 9.085 1.00 0.00 C ATOM 383 O ASP A 25 7.275 27.133 10.118 1.00 0.00 O ATOM 384 CB ASP A 25 6.495 29.689 8.093 1.00 0.00 C ATOM 385 CG ASP A 25 7.302 30.824 7.495 1.00 0.00 C ATOM 386 OD1 ASP A 25 8.395 30.554 6.953 1.00 0.00 O ATOM 387 OD2 ASP A 25 6.842 31.982 7.570 1.00 0.00 O ATOM 0 H ASP A 25 6.585 28.296 6.059 1.00 0.00 H new ATOM 0 HA ASP A 25 8.291 28.528 8.291 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.553 29.592 7.552 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.246 29.929 9.127 1.00 0.00 H new ATOM 392 N CYS A 26 5.468 26.881 8.802 1.00 0.00 N ATOM 393 CA CYS A 26 4.800 25.955 9.708 1.00 0.00 C ATOM 394 C CYS A 26 5.689 24.752 10.008 1.00 0.00 C ATOM 395 O CYS A 26 5.601 24.153 11.079 1.00 0.00 O ATOM 396 CB CYS A 26 3.475 25.485 9.105 1.00 0.00 C ATOM 397 SG CYS A 26 2.000 26.186 9.913 1.00 0.00 S ATOM 0 H CYS A 26 4.945 27.089 7.951 1.00 0.00 H new ATOM 0 HA CYS A 26 4.601 26.480 10.642 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.456 25.748 8.047 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.426 24.398 9.164 1.00 0.00 H new ATOM 402 N ASN A 27 6.547 24.404 9.054 1.00 0.00 N ATOM 403 CA ASN A 27 7.452 23.272 9.215 1.00 0.00 C ATOM 404 C ASN A 27 8.534 23.584 10.245 1.00 0.00 C ATOM 405 O ASN A 27 8.746 22.823 11.188 1.00 0.00 O ATOM 406 CB ASN A 27 8.097 22.912 7.875 1.00 0.00 C ATOM 407 CG ASN A 27 8.857 21.601 7.932 1.00 0.00 C ATOM 408 OD1 ASN A 27 8.299 20.535 7.671 1.00 0.00 O ATOM 409 ND2 ASN A 27 10.137 21.675 8.276 1.00 0.00 N ATOM 0 H ASN A 27 6.634 24.890 8.161 1.00 0.00 H new ATOM 0 HA ASN A 27 6.870 22.421 9.570 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.324 22.848 7.109 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.777 23.710 7.576 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.700 20.826 8.333 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.558 22.581 8.484 1.00 0.00 H new ATOM 416 N ALA A 28 9.216 24.709 10.056 1.00 0.00 N ATOM 417 CA ALA A 28 10.275 25.123 10.969 1.00 0.00 C ATOM 418 C ALA A 28 9.718 25.413 12.359 1.00 0.00 C ATOM 419 O ALA A 28 10.394 25.199 13.365 1.00 0.00 O ATOM 420 CB ALA A 28 10.995 26.347 10.421 1.00 0.00 C ATOM 0 H ALA A 28 9.054 25.350 9.279 1.00 0.00 H new ATOM 0 HA ALA A 28 10.988 24.303 11.055 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.783 26.645 11.112 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.434 26.108 9.452 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.285 27.166 10.305 1.00 0.00 H new ATOM 426 N ALA A 29 8.483 25.900 12.407 1.00 0.00 N ATOM 427 CA ALA A 29 7.836 26.217 13.674 1.00 0.00 C ATOM 428 C ALA A 29 7.739 24.983 14.565 1.00 0.00 C ATOM 429 O ALA A 29 8.003 25.050 15.765 1.00 0.00 O ATOM 430 CB ALA A 29 6.453 26.803 13.428 1.00 0.00 C ATOM 0 H ALA A 29 7.910 26.084 11.583 1.00 0.00 H new ATOM 0 HA ALA A 29 8.446 26.958 14.190 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.981 27.035 14.383 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.544 27.714 12.837 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.842 26.080 12.888 1.00 0.00 H new ATOM 436 N CYS A 30 7.357 23.858 13.970 1.00 0.00 N ATOM 437 CA CYS A 30 7.223 22.609 14.709 1.00 0.00 C ATOM 438 C CYS A 30 8.590 22.078 15.131 1.00 0.00 C ATOM 439 O CYS A 30 8.858 21.897 16.319 1.00 0.00 O ATOM 440 CB CYS A 30 6.498 21.564 13.859 1.00 0.00 C ATOM 441 SG CYS A 30 4.839 22.075 13.307 1.00 0.00 S ATOM 0 H CYS A 30 7.135 23.786 12.977 1.00 0.00 H new ATOM 0 HA CYS A 30 6.637 22.808 15.606 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.107 21.338 12.984 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.410 20.642 14.433 1.00 0.00 H new ATOM 446 N VAL A 31 9.451 21.830 14.149 1.00 0.00 N ATOM 447 CA VAL A 31 10.791 21.322 14.418 1.00 0.00 C ATOM 448 C VAL A 31 11.525 22.208 15.418 1.00 0.00 C ATOM 449 O VAL A 31 12.418 21.751 16.131 1.00 0.00 O ATOM 450 CB VAL A 31 11.624 21.224 13.126 1.00 0.00 C ATOM 451 CG1 VAL A 31 11.368 19.899 12.424 1.00 0.00 C ATOM 452 CG2 VAL A 31 11.315 22.394 12.204 1.00 0.00 C ATOM 0 H VAL A 31 9.244 21.973 13.160 1.00 0.00 H new ATOM 0 HA VAL A 31 10.672 20.324 14.841 1.00 0.00 H new ATOM 0 HB VAL A 31 12.680 21.268 13.391 1.00 0.00 H new ATOM 0 HG11 VAL A 31 11.965 19.848 11.514 1.00 0.00 H new ATOM 0 HG12 VAL A 31 11.644 19.078 13.085 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.311 19.820 12.169 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.912 22.309 11.296 1.00 0.00 H new ATOM 0 HG22 VAL A 31 10.256 22.383 11.945 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.555 23.329 12.710 1.00 0.00 H new ATOM 462 N LYS A 32 11.143 23.480 15.464 1.00 0.00 N ATOM 463 CA LYS A 32 11.763 24.433 16.378 1.00 0.00 C ATOM 464 C LYS A 32 10.990 24.510 17.690 1.00 0.00 C ATOM 465 O LYS A 32 11.529 24.929 18.714 1.00 0.00 O ATOM 466 CB LYS A 32 11.833 25.818 15.732 1.00 0.00 C ATOM 467 CG LYS A 32 12.780 26.772 16.439 1.00 0.00 C ATOM 468 CD LYS A 32 14.094 26.911 15.690 1.00 0.00 C ATOM 469 CE LYS A 32 15.184 26.052 16.312 1.00 0.00 C ATOM 470 NZ LYS A 32 16.394 25.980 15.447 1.00 0.00 N ATOM 0 H LYS A 32 10.407 23.875 14.879 1.00 0.00 H new ATOM 0 HA LYS A 32 12.774 24.088 16.593 1.00 0.00 H new ATOM 0 HB2 LYS A 32 12.148 25.710 14.694 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.834 26.254 15.719 1.00 0.00 H new ATOM 0 HG2 LYS A 32 12.309 27.750 16.533 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.973 26.412 17.450 1.00 0.00 H new ATOM 0 HD2 LYS A 32 13.952 26.623 14.648 1.00 0.00 H new ATOM 0 HD3 LYS A 32 14.407 27.955 15.692 1.00 0.00 H new ATOM 0 HE2 LYS A 32 15.457 26.460 17.285 1.00 0.00 H new ATOM 0 HE3 LYS A 32 14.800 25.046 16.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 17.114 25.386 15.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 16.139 25.567 14.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 16.775 26.937 15.303 1.00 0.00 H new ATOM 484 N GLU A 33 9.725 24.102 17.652 1.00 0.00 N ATOM 485 CA GLU A 33 8.880 24.125 18.840 1.00 0.00 C ATOM 486 C GLU A 33 9.193 22.944 19.754 1.00 0.00 C ATOM 487 O GLU A 33 9.294 23.097 20.971 1.00 0.00 O ATOM 488 CB GLU A 33 7.403 24.099 18.442 1.00 0.00 C ATOM 489 CG GLU A 33 6.771 25.478 18.356 1.00 0.00 C ATOM 490 CD GLU A 33 6.528 26.095 19.720 1.00 0.00 C ATOM 491 OE1 GLU A 33 6.092 25.364 20.633 1.00 0.00 O ATOM 492 OE2 GLU A 33 6.775 27.310 19.873 1.00 0.00 O ATOM 0 H GLU A 33 9.264 23.752 16.812 1.00 0.00 H new ATOM 0 HA GLU A 33 9.087 25.047 19.384 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.304 23.603 17.477 1.00 0.00 H new ATOM 0 HB3 GLU A 33 6.851 23.500 19.166 1.00 0.00 H new ATOM 0 HG2 GLU A 33 7.418 26.135 17.775 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.825 25.407 17.820 1.00 0.00 H new ATOM 499 N SER A 34 9.345 21.766 19.157 1.00 0.00 N ATOM 500 CA SER A 34 9.642 20.557 19.917 1.00 0.00 C ATOM 501 C SER A 34 10.926 19.903 19.417 1.00 0.00 C ATOM 502 O SER A 34 11.665 20.488 18.626 1.00 0.00 O ATOM 503 CB SER A 34 8.479 19.567 19.816 1.00 0.00 C ATOM 504 OG SER A 34 8.066 19.133 21.100 1.00 0.00 O ATOM 0 H SER A 34 9.267 21.623 18.150 1.00 0.00 H new ATOM 0 HA SER A 34 9.781 20.838 20.961 1.00 0.00 H new ATOM 0 HB2 SER A 34 7.641 20.037 19.301 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.780 18.707 19.217 1.00 0.00 H new ATOM 0 HG SER A 34 7.321 18.503 21.008 1.00 0.00 H new ATOM 510 N GLU A 35 11.184 18.686 19.885 1.00 0.00 N ATOM 511 CA GLU A 35 12.380 17.953 19.486 1.00 0.00 C ATOM 512 C GLU A 35 12.016 16.576 18.938 1.00 0.00 C ATOM 513 O GLU A 35 12.888 15.804 18.541 1.00 0.00 O ATOM 514 CB GLU A 35 13.334 17.805 20.673 1.00 0.00 C ATOM 515 CG GLU A 35 13.504 19.081 21.480 1.00 0.00 C ATOM 516 CD GLU A 35 14.742 19.057 22.356 1.00 0.00 C ATOM 517 OE1 GLU A 35 15.544 18.109 22.224 1.00 0.00 O ATOM 518 OE2 GLU A 35 14.908 19.987 23.172 1.00 0.00 O ATOM 0 H GLU A 35 10.582 18.187 20.540 1.00 0.00 H new ATOM 0 HA GLU A 35 12.877 18.520 18.698 1.00 0.00 H new ATOM 0 HB2 GLU A 35 12.965 17.017 21.329 1.00 0.00 H new ATOM 0 HB3 GLU A 35 14.309 17.484 20.307 1.00 0.00 H new ATOM 0 HG2 GLU A 35 13.561 19.931 20.800 1.00 0.00 H new ATOM 0 HG3 GLU A 35 12.624 19.231 22.105 1.00 0.00 H new ATOM 525 N SER A 36 10.721 16.276 18.919 1.00 0.00 N ATOM 526 CA SER A 36 10.241 14.991 18.424 1.00 0.00 C ATOM 527 C SER A 36 9.752 15.113 16.983 1.00 0.00 C ATOM 528 O SER A 36 9.864 14.172 16.197 1.00 0.00 O ATOM 529 CB SER A 36 9.113 14.466 19.314 1.00 0.00 C ATOM 530 OG SER A 36 9.494 13.267 19.966 1.00 0.00 O ATOM 0 H SER A 36 9.986 16.905 19.241 1.00 0.00 H new ATOM 0 HA SER A 36 11.072 14.286 18.450 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.850 15.220 20.056 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.222 14.289 18.711 1.00 0.00 H new ATOM 0 HG SER A 36 8.757 12.953 20.530 1.00 0.00 H new ATOM 536 N TYR A 37 9.210 16.278 16.646 1.00 0.00 N ATOM 537 CA TYR A 37 8.701 16.523 15.302 1.00 0.00 C ATOM 538 C TYR A 37 9.827 16.940 14.361 1.00 0.00 C ATOM 539 O TYR A 37 10.624 17.823 14.679 1.00 0.00 O ATOM 540 CB TYR A 37 7.620 17.605 15.332 1.00 0.00 C ATOM 541 CG TYR A 37 6.466 17.282 16.254 1.00 0.00 C ATOM 542 CD1 TYR A 37 5.469 16.395 15.868 1.00 0.00 C ATOM 543 CD2 TYR A 37 6.374 17.863 17.513 1.00 0.00 C ATOM 544 CE1 TYR A 37 4.413 16.097 16.707 1.00 0.00 C ATOM 545 CE2 TYR A 37 5.322 17.570 18.359 1.00 0.00 C ATOM 546 CZ TYR A 37 4.344 16.687 17.951 1.00 0.00 C ATOM 547 OH TYR A 37 3.294 16.393 18.791 1.00 0.00 O ATOM 0 H TYR A 37 9.112 17.067 17.285 1.00 0.00 H new ATOM 0 HA TYR A 37 8.266 15.595 14.931 1.00 0.00 H new ATOM 0 HB2 TYR A 37 8.070 18.548 15.643 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.237 17.752 14.322 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.520 15.930 14.895 1.00 0.00 H new ATOM 0 HD2 TYR A 37 7.138 18.555 17.835 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.646 15.406 16.390 1.00 0.00 H new ATOM 0 HE2 TYR A 37 5.266 18.030 19.335 1.00 0.00 H new ATOM 0 HH TYR A 37 3.396 16.891 19.629 1.00 0.00 H new ATOM 557 N THR A 38 9.887 16.298 13.198 1.00 0.00 N ATOM 558 CA THR A 38 10.914 16.600 12.210 1.00 0.00 C ATOM 559 C THR A 38 10.300 17.158 10.931 1.00 0.00 C ATOM 560 O THR A 38 10.836 16.970 9.840 1.00 0.00 O ATOM 561 CB THR A 38 11.746 15.351 11.864 1.00 0.00 C ATOM 562 OG1 THR A 38 12.931 15.732 11.155 1.00 0.00 O ATOM 563 CG2 THR A 38 10.936 14.378 11.021 1.00 0.00 C ATOM 0 H THR A 38 9.235 15.565 12.918 1.00 0.00 H new ATOM 0 HA THR A 38 11.567 17.351 12.654 1.00 0.00 H new ATOM 0 HB THR A 38 12.023 14.857 12.795 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.686 16.278 10.379 1.00 0.00 H new ATOM 0 HG21 THR A 38 11.544 13.504 10.789 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.050 14.067 11.575 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.632 14.865 10.094 1.00 0.00 H new ATOM 571 N GLY A 39 9.171 17.846 11.073 1.00 0.00 N ATOM 572 CA GLY A 39 8.502 18.421 9.920 1.00 0.00 C ATOM 573 C GLY A 39 7.160 19.029 10.272 1.00 0.00 C ATOM 574 O GLY A 39 6.822 19.167 11.447 1.00 0.00 O ATOM 0 H GLY A 39 8.708 18.015 11.966 1.00 0.00 H new ATOM 0 HA2 GLY A 39 9.140 19.187 9.478 1.00 0.00 H new ATOM 0 HA3 GLY A 39 8.360 17.649 9.164 1.00 0.00 H new ATOM 578 N GLY A 40 6.392 19.397 9.251 1.00 0.00 N ATOM 579 CA GLY A 40 5.088 19.992 9.480 1.00 0.00 C ATOM 580 C GLY A 40 4.667 20.917 8.355 1.00 0.00 C ATOM 581 O GLY A 40 5.506 21.559 7.723 1.00 0.00 O ATOM 0 H GLY A 40 6.649 19.294 8.269 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.346 19.201 9.593 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.106 20.549 10.417 1.00 0.00 H new ATOM 585 N PHE A 41 3.364 20.984 8.102 1.00 0.00 N ATOM 586 CA PHE A 41 2.834 21.834 7.043 1.00 0.00 C ATOM 587 C PHE A 41 1.716 22.727 7.572 1.00 0.00 C ATOM 588 O PHE A 41 1.167 22.484 8.647 1.00 0.00 O ATOM 589 CB PHE A 41 2.315 20.980 5.885 1.00 0.00 C ATOM 590 CG PHE A 41 3.392 20.538 4.935 1.00 0.00 C ATOM 591 CD1 PHE A 41 4.418 19.714 5.366 1.00 0.00 C ATOM 592 CD2 PHE A 41 3.377 20.948 3.612 1.00 0.00 C ATOM 593 CE1 PHE A 41 5.411 19.307 4.495 1.00 0.00 C ATOM 594 CE2 PHE A 41 4.367 20.544 2.735 1.00 0.00 C ATOM 595 CZ PHE A 41 5.385 19.722 3.178 1.00 0.00 C ATOM 0 H PHE A 41 2.656 20.460 8.616 1.00 0.00 H new ATOM 0 HA PHE A 41 3.643 22.469 6.682 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.815 20.100 6.289 1.00 0.00 H new ATOM 0 HB3 PHE A 41 1.566 21.547 5.333 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.443 19.386 6.395 1.00 0.00 H new ATOM 0 HD2 PHE A 41 2.583 21.591 3.261 1.00 0.00 H new ATOM 0 HE1 PHE A 41 6.206 18.665 4.844 1.00 0.00 H new ATOM 0 HE2 PHE A 41 4.344 20.871 1.706 1.00 0.00 H new ATOM 0 HZ PHE A 41 6.159 19.404 2.495 1.00 0.00 H new ATOM 605 N CYS A 42 1.383 23.763 6.808 1.00 0.00 N ATOM 606 CA CYS A 42 0.331 24.695 7.199 1.00 0.00 C ATOM 607 C CYS A 42 -0.887 24.550 6.291 1.00 0.00 C ATOM 608 O CYS A 42 -0.755 24.329 5.088 1.00 0.00 O ATOM 609 CB CYS A 42 0.851 26.133 7.149 1.00 0.00 C ATOM 610 SG CYS A 42 1.018 26.920 8.783 1.00 0.00 S ATOM 0 H CYS A 42 1.826 23.978 5.915 1.00 0.00 H new ATOM 0 HA CYS A 42 0.031 24.460 8.220 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.822 26.140 6.653 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.176 26.731 6.537 1.00 0.00 H new ATOM 615 N ASN A 43 -2.073 24.678 6.878 1.00 0.00 N ATOM 616 CA ASN A 43 -3.316 24.562 6.123 1.00 0.00 C ATOM 617 C ASN A 43 -4.366 25.534 6.651 1.00 0.00 C ATOM 618 O ASN A 43 -4.531 25.688 7.861 1.00 0.00 O ATOM 619 CB ASN A 43 -3.848 23.129 6.194 1.00 0.00 C ATOM 620 CG ASN A 43 -4.517 22.697 4.903 1.00 0.00 C ATOM 621 OD1 ASN A 43 -4.218 23.221 3.830 1.00 0.00 O ATOM 622 ND2 ASN A 43 -5.428 21.735 5.003 1.00 0.00 N ATOM 0 H ASN A 43 -2.199 24.862 7.873 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.106 24.813 5.083 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.026 22.450 6.419 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -4.561 23.049 7.014 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -5.912 21.402 4.169 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -5.644 21.330 5.914 1.00 0.00 H new ATOM 629 N GLY A 44 -5.075 26.186 5.735 1.00 0.00 N ATOM 630 CA GLY A 44 -6.101 27.134 6.128 1.00 0.00 C ATOM 631 C GLY A 44 -7.487 26.519 6.136 1.00 0.00 C ATOM 632 O GLY A 44 -8.025 26.173 5.084 1.00 0.00 O ATOM 0 H GLY A 44 -4.957 26.075 4.728 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.873 27.521 7.121 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.088 27.983 5.445 1.00 0.00 H new ATOM 636 N ARG A 45 -8.065 26.381 7.324 1.00 0.00 N ATOM 637 CA ARG A 45 -9.395 25.801 7.464 1.00 0.00 C ATOM 638 C ARG A 45 -10.197 26.531 8.537 1.00 0.00 C ATOM 639 O ARG A 45 -9.645 27.179 9.426 1.00 0.00 O ATOM 640 CB ARG A 45 -9.292 24.314 7.812 1.00 0.00 C ATOM 641 CG ARG A 45 -9.129 24.047 9.300 1.00 0.00 C ATOM 642 CD ARG A 45 -8.864 22.575 9.576 1.00 0.00 C ATOM 643 NE ARG A 45 -9.194 22.208 10.950 1.00 0.00 N ATOM 644 CZ ARG A 45 -10.430 21.955 11.367 1.00 0.00 C ATOM 645 NH1 ARG A 45 -11.447 22.029 10.519 1.00 0.00 N ATOM 646 NH2 ARG A 45 -10.651 21.627 12.633 1.00 0.00 N ATOM 0 H ARG A 45 -7.633 26.663 8.204 1.00 0.00 H new ATOM 0 HA ARG A 45 -9.913 25.910 6.511 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -10.187 23.803 7.456 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -8.445 23.882 7.279 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -8.306 24.645 9.690 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -10.029 24.361 9.828 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -9.450 21.966 8.887 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -7.814 22.353 9.384 1.00 0.00 H new ATOM 0 HE ARG A 45 -8.434 22.142 11.627 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -11.281 22.281 9.545 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -12.395 21.834 10.841 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -9.871 21.569 13.288 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -11.600 21.433 12.951 1.00 0.00 H new ATOM 660 N PRO A 46 -11.531 26.425 8.454 1.00 0.00 N ATOM 661 CA PRO A 46 -12.438 27.069 9.409 1.00 0.00 C ATOM 662 C PRO A 46 -12.375 26.426 10.791 1.00 0.00 C ATOM 663 O PRO A 46 -12.146 25.225 10.934 1.00 0.00 O ATOM 664 CB PRO A 46 -13.819 26.859 8.784 1.00 0.00 C ATOM 665 CG PRO A 46 -13.671 25.644 7.936 1.00 0.00 C ATOM 666 CD PRO A 46 -12.258 25.669 7.421 1.00 0.00 C ATOM 0 HA PRO A 46 -12.183 28.116 9.571 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -14.582 26.717 9.549 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -14.120 27.722 8.190 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -13.860 24.739 8.514 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.386 25.652 7.114 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -11.856 24.663 7.302 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -12.194 26.155 6.448 1.00 0.00 H new ATOM 674 N PRO A 47 -12.584 27.243 11.834 1.00 0.00 N ATOM 675 CA PRO A 47 -12.856 28.675 11.677 1.00 0.00 C ATOM 676 C PRO A 47 -11.635 29.448 11.190 1.00 0.00 C ATOM 677 O PRO A 47 -11.716 30.217 10.233 1.00 0.00 O ATOM 678 CB PRO A 47 -13.243 29.120 13.089 1.00 0.00 C ATOM 679 CG PRO A 47 -12.576 28.139 13.991 1.00 0.00 C ATOM 680 CD PRO A 47 -12.568 26.832 13.248 1.00 0.00 C ATOM 0 HA PRO A 47 -13.627 28.863 10.930 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -12.905 30.137 13.290 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -14.324 29.111 13.225 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -11.562 28.457 14.232 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -13.114 28.048 14.935 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -11.683 26.241 13.485 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -13.436 26.222 13.499 1.00 0.00 H new ATOM 688 N PHE A 48 -10.504 29.237 11.855 1.00 0.00 N ATOM 689 CA PHE A 48 -9.265 29.915 11.491 1.00 0.00 C ATOM 690 C PHE A 48 -8.206 28.910 11.048 1.00 0.00 C ATOM 691 O PHE A 48 -8.293 27.721 11.358 1.00 0.00 O ATOM 692 CB PHE A 48 -8.743 30.738 12.670 1.00 0.00 C ATOM 693 CG PHE A 48 -9.810 31.535 13.364 1.00 0.00 C ATOM 694 CD1 PHE A 48 -10.555 30.975 14.389 1.00 0.00 C ATOM 695 CD2 PHE A 48 -10.069 32.844 12.991 1.00 0.00 C ATOM 696 CE1 PHE A 48 -11.538 31.706 15.030 1.00 0.00 C ATOM 697 CE2 PHE A 48 -11.050 33.580 13.628 1.00 0.00 C ATOM 698 CZ PHE A 48 -11.786 33.010 14.649 1.00 0.00 C ATOM 0 H PHE A 48 -10.420 28.602 12.649 1.00 0.00 H new ATOM 0 HA PHE A 48 -9.477 30.584 10.657 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -8.274 30.068 13.391 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -7.968 31.416 12.314 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -10.366 29.955 14.691 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -9.497 33.294 12.193 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -12.111 31.258 15.828 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -11.241 34.600 13.328 1.00 0.00 H new ATOM 0 HZ PHE A 48 -12.554 33.583 15.148 1.00 0.00 H new ATOM 708 N LYS A 49 -7.205 29.396 10.321 1.00 0.00 N ATOM 709 CA LYS A 49 -6.127 28.543 9.836 1.00 0.00 C ATOM 710 C LYS A 49 -5.497 27.756 10.981 1.00 0.00 C ATOM 711 O LYS A 49 -5.587 28.155 12.142 1.00 0.00 O ATOM 712 CB LYS A 49 -5.059 29.385 9.134 1.00 0.00 C ATOM 713 CG LYS A 49 -5.485 29.890 7.766 1.00 0.00 C ATOM 714 CD LYS A 49 -5.740 31.388 7.780 1.00 0.00 C ATOM 715 CE LYS A 49 -6.442 31.846 6.511 1.00 0.00 C ATOM 716 NZ LYS A 49 -7.924 31.764 6.636 1.00 0.00 N ATOM 0 H LYS A 49 -7.118 30.377 10.055 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.551 27.836 9.123 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -4.808 30.238 9.765 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -4.152 28.790 9.026 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.711 29.658 7.034 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.389 29.369 7.450 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -6.348 31.646 8.647 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.793 31.918 7.885 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -6.153 32.873 6.286 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -6.114 31.232 5.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -8.365 32.085 5.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -8.203 30.780 6.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -8.240 32.370 7.420 1.00 0.00 H new ATOM 730 N GLN A 50 -4.861 26.638 10.646 1.00 0.00 N ATOM 731 CA GLN A 50 -4.216 25.797 11.647 1.00 0.00 C ATOM 732 C GLN A 50 -2.900 25.235 11.120 1.00 0.00 C ATOM 733 O GLN A 50 -2.723 25.069 9.913 1.00 0.00 O ATOM 734 CB GLN A 50 -5.145 24.653 12.058 1.00 0.00 C ATOM 735 CG GLN A 50 -4.534 23.712 13.084 1.00 0.00 C ATOM 736 CD GLN A 50 -3.852 22.518 12.447 1.00 0.00 C ATOM 737 OE1 GLN A 50 -3.563 22.519 11.249 1.00 0.00 O ATOM 738 NE2 GLN A 50 -3.589 21.490 13.245 1.00 0.00 N ATOM 0 H GLN A 50 -4.779 26.294 9.689 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.003 26.414 12.520 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.066 25.072 12.464 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -5.419 24.082 11.171 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -3.810 24.259 13.688 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.314 23.362 13.760 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.846 21.531 14.231 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.130 20.659 12.872 1.00 0.00 H new ATOM 747 N CYS A 51 -1.978 24.946 12.033 1.00 0.00 N ATOM 748 CA CYS A 51 -0.677 24.403 11.661 1.00 0.00 C ATOM 749 C CYS A 51 -0.541 22.954 12.120 1.00 0.00 C ATOM 750 O CYS A 51 -0.943 22.602 13.229 1.00 0.00 O ATOM 751 CB CYS A 51 0.444 25.249 12.268 1.00 0.00 C ATOM 752 SG CYS A 51 2.099 24.878 11.604 1.00 0.00 S ATOM 0 H CYS A 51 -2.108 25.079 13.036 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.597 24.431 10.574 1.00 0.00 H new ATOM 0 HB2 CYS A 51 0.223 26.302 12.096 1.00 0.00 H new ATOM 0 HB3 CYS A 51 0.455 25.098 13.347 1.00 0.00 H new ATOM 757 N PHE A 52 0.028 22.118 11.258 1.00 0.00 N ATOM 758 CA PHE A 52 0.217 20.707 11.573 1.00 0.00 C ATOM 759 C PHE A 52 1.695 20.331 11.522 1.00 0.00 C ATOM 760 O PHE A 52 2.420 20.739 10.614 1.00 0.00 O ATOM 761 CB PHE A 52 -0.577 19.834 10.599 1.00 0.00 C ATOM 762 CG PHE A 52 -1.612 18.976 11.270 1.00 0.00 C ATOM 763 CD1 PHE A 52 -1.266 18.146 12.323 1.00 0.00 C ATOM 764 CD2 PHE A 52 -2.931 19.001 10.847 1.00 0.00 C ATOM 765 CE1 PHE A 52 -2.216 17.355 12.941 1.00 0.00 C ATOM 766 CE2 PHE A 52 -3.886 18.213 11.461 1.00 0.00 C ATOM 767 CZ PHE A 52 -3.528 17.390 12.510 1.00 0.00 C ATOM 0 H PHE A 52 0.366 22.393 10.336 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.149 20.535 12.585 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -1.067 20.475 9.866 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.114 19.194 10.051 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.242 18.116 12.665 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.216 19.644 10.028 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -1.933 16.710 13.760 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -4.911 18.241 11.121 1.00 0.00 H new ATOM 0 HZ PHE A 52 -4.273 16.774 12.993 1.00 0.00 H new ATOM 777 N CYS A 53 2.136 19.551 12.503 1.00 0.00 N ATOM 778 CA CYS A 53 3.527 19.120 12.572 1.00 0.00 C ATOM 779 C CYS A 53 3.661 17.650 12.184 1.00 0.00 C ATOM 780 O CYS A 53 2.688 16.895 12.220 1.00 0.00 O ATOM 781 CB CYS A 53 4.081 19.339 13.981 1.00 0.00 C ATOM 782 SG CYS A 53 3.645 20.951 14.709 1.00 0.00 S ATOM 0 H CYS A 53 1.549 19.204 13.262 1.00 0.00 H new ATOM 0 HA CYS A 53 4.102 19.718 11.865 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.712 18.547 14.632 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.167 19.247 13.951 1.00 0.00 H new ATOM 787 N THR A 54 4.873 17.250 11.812 1.00 0.00 N ATOM 788 CA THR A 54 5.135 15.872 11.416 1.00 0.00 C ATOM 789 C THR A 54 6.343 15.308 12.156 1.00 0.00 C ATOM 790 O THR A 54 7.317 16.017 12.408 1.00 0.00 O ATOM 791 CB THR A 54 5.378 15.760 9.900 1.00 0.00 C ATOM 792 OG1 THR A 54 6.710 16.182 9.584 1.00 0.00 O ATOM 793 CG2 THR A 54 4.377 16.605 9.127 1.00 0.00 C ATOM 0 H THR A 54 5.689 17.861 11.777 1.00 0.00 H new ATOM 0 HA THR A 54 4.249 15.294 11.678 1.00 0.00 H new ATOM 0 HB THR A 54 5.249 14.717 9.611 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.857 16.106 8.618 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.569 16.510 8.058 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.366 16.262 9.346 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.478 17.649 9.422 1.00 0.00 H new ATOM 801 N LYS A 55 6.273 14.027 12.502 1.00 0.00 N ATOM 802 CA LYS A 55 7.361 13.365 13.211 1.00 0.00 C ATOM 803 C LYS A 55 7.568 11.947 12.690 1.00 0.00 C ATOM 804 O LYS A 55 6.670 11.335 12.111 1.00 0.00 O ATOM 805 CB LYS A 55 7.071 13.330 14.713 1.00 0.00 C ATOM 806 CG LYS A 55 6.170 12.181 15.132 1.00 0.00 C ATOM 807 CD LYS A 55 5.713 12.328 16.574 1.00 0.00 C ATOM 808 CE LYS A 55 4.460 11.511 16.847 1.00 0.00 C ATOM 809 NZ LYS A 55 4.346 11.133 18.283 1.00 0.00 N ATOM 0 H LYS A 55 5.473 13.426 12.303 1.00 0.00 H new ATOM 0 HA LYS A 55 8.274 13.934 13.036 1.00 0.00 H new ATOM 0 HB2 LYS A 55 8.014 13.258 15.255 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.606 14.271 15.007 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.300 12.141 14.476 1.00 0.00 H new ATOM 0 HG3 LYS A 55 6.703 11.238 15.013 1.00 0.00 H new ATOM 0 HD2 LYS A 55 6.511 12.008 17.244 1.00 0.00 H new ATOM 0 HD3 LYS A 55 5.518 13.378 16.790 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.581 12.084 16.552 1.00 0.00 H new ATOM 0 HE3 LYS A 55 4.474 10.610 16.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.479 10.577 18.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 5.172 10.564 18.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 4.307 11.993 18.866 1.00 0.00 H new ATOM 823 N PRO A 56 8.779 11.409 12.899 1.00 0.00 N ATOM 824 CA PRO A 56 9.131 10.055 12.460 1.00 0.00 C ATOM 825 C PRO A 56 8.405 8.979 13.260 1.00 0.00 C ATOM 826 O PRO A 56 8.939 8.452 14.237 1.00 0.00 O ATOM 827 CB PRO A 56 10.639 9.982 12.709 1.00 0.00 C ATOM 828 CG PRO A 56 10.892 10.972 13.793 1.00 0.00 C ATOM 829 CD PRO A 56 9.897 12.080 13.583 1.00 0.00 C ATOM 0 HA PRO A 56 8.848 9.876 11.423 1.00 0.00 H new ATOM 0 HB2 PRO A 56 10.943 8.979 13.010 1.00 0.00 H new ATOM 0 HB3 PRO A 56 11.201 10.229 11.808 1.00 0.00 H new ATOM 0 HG2 PRO A 56 10.767 10.516 14.775 1.00 0.00 H new ATOM 0 HG3 PRO A 56 11.913 11.350 13.745 1.00 0.00 H new ATOM 0 HD2 PRO A 56 9.583 12.522 14.528 1.00 0.00 H new ATOM 0 HD3 PRO A 56 10.314 12.885 12.978 1.00 0.00 H new ATOM 837 N CYS A 57 7.187 8.656 12.839 1.00 0.00 N ATOM 838 CA CYS A 57 6.388 7.642 13.517 1.00 0.00 C ATOM 839 C CYS A 57 7.095 6.290 13.498 1.00 0.00 C ATOM 840 O CYS A 57 8.268 6.195 13.136 1.00 0.00 O ATOM 841 CB CYS A 57 5.014 7.520 12.855 1.00 0.00 C ATOM 842 SG CYS A 57 3.626 7.444 14.033 1.00 0.00 S ATOM 0 H CYS A 57 6.732 9.082 12.032 1.00 0.00 H new ATOM 0 HA CYS A 57 6.259 7.950 14.554 1.00 0.00 H new ATOM 0 HB2 CYS A 57 4.866 8.371 12.190 1.00 0.00 H new ATOM 0 HB3 CYS A 57 5.000 6.624 12.234 1.00 0.00 H new