USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 479 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 58 ASN : amide:sc= 0.733 K(o=0.73,f=0.0053) USER MOD Set 1.2: A 60 TYR OH : rot 30:sc= 0 USER MOD Set 2.1: A 30 CYS SG : rot -167:sc= 2.24 USER MOD Set 2.2: A 33 CYS SG : rot 133:sc= 2.17 USER MOD Set 2.3: A 63 CYS SG : rot -0:sc= -2.49! USER MOD Set 2.4: A 65 LYS NZ :NH3+ -163:sc= 1.35 (180deg=0) USER MOD Set 3.1: A 24 HIS : no HD1:sc= -4.04! C(o=-3.6!,f=-8.1!) USER MOD Set 3.2: A 43 TYR OH : rot -22:sc= 0.45 USER MOD Single : A 11 LYS NZ :NH3+ -168:sc= -0.0236 (180deg=-0.162) USER MOD Single : A 14 GLN :FLIP amide:sc= -0.402 F(o=-1.1,f=-0.4) USER MOD Single : A 16 CYS SG : rot 78:sc= -0.525 USER MOD Single : A 17 THR OG1 : rot 73:sc= 0.393 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 21 THR OG1 : rot 160:sc= -0.131 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc=-0.00122 USER MOD Single : A 34 LYS NZ :NH3+ -179:sc= 0.821 (180deg=0.808) USER MOD Single : A 35 GLN :FLIP amide:sc= -0.0157 F(o=-2.4!,f=-0.016) USER MOD Single : A 36 GLN : amide:sc= 0.828 K(o=0.83,f=-0.57) USER MOD Single : A 51 CYS SG : rot 180:sc= 0.0328 USER MOD Single : A 54 TYR OH : rot 52:sc= 0.746 USER MOD ----------------------------------------------------------------- ATOM 156 N PRO A 9 63.485 2.960 -6.544 1.00 0.00 N ATOM 157 CA PRO A 9 64.689 3.568 -7.128 1.00 0.00 C ATOM 158 C PRO A 9 65.888 2.658 -6.937 1.00 0.00 C ATOM 159 O PRO A 9 65.755 1.454 -6.844 1.00 0.00 O ATOM 160 CB PRO A 9 64.917 4.800 -6.244 1.00 0.00 C ATOM 161 CG PRO A 9 64.306 4.465 -4.954 1.00 0.00 C ATOM 162 CD PRO A 9 63.236 3.446 -5.195 1.00 0.00 C ATOM 0 HA PRO A 9 64.573 3.771 -8.193 1.00 0.00 H new ATOM 0 HB2 PRO A 9 65.980 5.014 -6.133 1.00 0.00 H new ATOM 0 HB3 PRO A 9 64.457 5.687 -6.679 1.00 0.00 H new ATOM 0 HG2 PRO A 9 65.057 4.073 -4.268 1.00 0.00 H new ATOM 0 HG3 PRO A 9 63.884 5.357 -4.490 1.00 0.00 H new ATOM 0 HD2 PRO A 9 63.289 2.637 -4.467 1.00 0.00 H new ATOM 0 HD3 PRO A 9 62.243 3.887 -5.110 1.00 0.00 H new ATOM 170 N ARG A 10 67.057 3.237 -6.952 1.00 0.00 N ATOM 171 CA ARG A 10 68.249 2.564 -6.576 1.00 0.00 C ATOM 172 C ARG A 10 68.949 3.320 -5.482 1.00 0.00 C ATOM 173 O ARG A 10 69.954 2.870 -4.970 1.00 0.00 O ATOM 174 CB ARG A 10 69.186 2.362 -7.741 1.00 0.00 C ATOM 175 CG ARG A 10 68.805 1.229 -8.668 1.00 0.00 C ATOM 176 CD ARG A 10 67.616 1.562 -9.561 1.00 0.00 C ATOM 177 NE ARG A 10 67.326 0.499 -10.522 1.00 0.00 N ATOM 178 CZ ARG A 10 66.167 -0.167 -10.620 1.00 0.00 C ATOM 179 NH1 ARG A 10 65.184 0.037 -9.727 1.00 0.00 N ATOM 180 NH2 ARG A 10 66.003 -1.055 -11.602 1.00 0.00 N ATOM 0 H ARG A 10 67.200 4.207 -7.232 1.00 0.00 H new ATOM 0 HA ARG A 10 67.960 1.577 -6.214 1.00 0.00 H new ATOM 0 HB2 ARG A 10 69.232 3.286 -8.318 1.00 0.00 H new ATOM 0 HB3 ARG A 10 70.189 2.177 -7.356 1.00 0.00 H new ATOM 0 HG2 ARG A 10 69.661 0.975 -9.293 1.00 0.00 H new ATOM 0 HG3 ARG A 10 68.570 0.345 -8.075 1.00 0.00 H new ATOM 0 HD2 ARG A 10 66.737 1.737 -8.941 1.00 0.00 H new ATOM 0 HD3 ARG A 10 67.817 2.489 -10.098 1.00 0.00 H new ATOM 0 HE ARG A 10 68.068 0.243 -11.173 1.00 0.00 H new ATOM 0 HH11 ARG A 10 65.316 0.703 -8.966 1.00 0.00 H new ATOM 0 HH12 ARG A 10 64.305 -0.475 -9.810 1.00 0.00 H new ATOM 0 HH21 ARG A 10 66.756 -1.222 -12.270 1.00 0.00 H new ATOM 0 HH22 ARG A 10 65.125 -1.567 -11.685 1.00 0.00 H new ATOM 194 N LYS A 11 68.426 4.480 -5.115 1.00 0.00 N ATOM 195 CA LYS A 11 69.033 5.233 -4.069 1.00 0.00 C ATOM 196 C LYS A 11 68.150 5.289 -2.866 1.00 0.00 C ATOM 197 O LYS A 11 66.928 5.426 -2.988 1.00 0.00 O ATOM 198 CB LYS A 11 69.360 6.628 -4.497 1.00 0.00 C ATOM 199 CG LYS A 11 70.339 6.713 -5.638 1.00 0.00 C ATOM 200 CD LYS A 11 70.755 8.134 -5.828 1.00 0.00 C ATOM 201 CE LYS A 11 71.805 8.286 -6.909 1.00 0.00 C ATOM 202 NZ LYS A 11 73.080 7.621 -6.551 1.00 0.00 N ATOM 0 H LYS A 11 67.595 4.902 -5.529 1.00 0.00 H new ATOM 0 HA LYS A 11 69.961 4.719 -3.819 1.00 0.00 H new ATOM 0 HB2 LYS A 11 68.438 7.132 -4.786 1.00 0.00 H new ATOM 0 HB3 LYS A 11 69.766 7.171 -3.644 1.00 0.00 H new ATOM 0 HG2 LYS A 11 71.210 6.092 -5.431 1.00 0.00 H new ATOM 0 HG3 LYS A 11 69.884 6.330 -6.552 1.00 0.00 H new ATOM 0 HD2 LYS A 11 69.882 8.734 -6.085 1.00 0.00 H new ATOM 0 HD3 LYS A 11 71.145 8.525 -4.888 1.00 0.00 H new ATOM 0 HE2 LYS A 11 71.427 7.865 -7.841 1.00 0.00 H new ATOM 0 HE3 LYS A 11 71.988 9.345 -7.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 73.824 7.918 -7.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 73.351 7.889 -5.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 72.960 6.589 -6.604 1.00 0.00 H new ATOM 216 N LEU A 12 68.772 5.215 -1.730 1.00 0.00 N ATOM 217 CA LEU A 12 68.133 5.251 -0.437 1.00 0.00 C ATOM 218 C LEU A 12 67.247 6.496 -0.194 1.00 0.00 C ATOM 219 O LEU A 12 66.067 6.339 0.120 1.00 0.00 O ATOM 220 CB LEU A 12 69.183 5.108 0.660 1.00 0.00 C ATOM 221 CG LEU A 12 68.714 5.399 2.073 1.00 0.00 C ATOM 222 CD1 LEU A 12 67.626 4.461 2.479 1.00 0.00 C ATOM 223 CD2 LEU A 12 69.838 5.254 3.012 1.00 0.00 C ATOM 0 H LEU A 12 69.786 5.123 -1.669 1.00 0.00 H new ATOM 0 HA LEU A 12 67.445 4.406 -0.412 1.00 0.00 H new ATOM 0 HB2 LEU A 12 69.574 4.091 0.631 1.00 0.00 H new ATOM 0 HB3 LEU A 12 70.013 5.775 0.430 1.00 0.00 H new ATOM 0 HG LEU A 12 68.332 6.420 2.097 1.00 0.00 H new ATOM 0 HD11 LEU A 12 67.308 4.691 3.496 1.00 0.00 H new ATOM 0 HD12 LEU A 12 66.780 4.570 1.801 1.00 0.00 H new ATOM 0 HD13 LEU A 12 67.995 3.436 2.437 1.00 0.00 H new ATOM 0 HD21 LEU A 12 69.495 5.464 4.025 1.00 0.00 H new ATOM 0 HD22 LEU A 12 70.224 4.236 2.963 1.00 0.00 H new ATOM 0 HD23 LEU A 12 70.629 5.955 2.744 1.00 0.00 H new ATOM 235 N PRO A 13 67.756 7.744 -0.356 1.00 0.00 N ATOM 236 CA PRO A 13 66.968 8.931 -0.020 1.00 0.00 C ATOM 237 C PRO A 13 65.768 9.079 -0.963 1.00 0.00 C ATOM 238 O PRO A 13 64.669 9.486 -0.563 1.00 0.00 O ATOM 239 CB PRO A 13 67.980 10.067 -0.169 1.00 0.00 C ATOM 240 CG PRO A 13 68.938 9.580 -1.188 1.00 0.00 C ATOM 241 CD PRO A 13 69.088 8.119 -0.911 1.00 0.00 C ATOM 0 HA PRO A 13 66.526 8.901 0.976 1.00 0.00 H new ATOM 0 HB2 PRO A 13 67.496 10.990 -0.488 1.00 0.00 H new ATOM 0 HB3 PRO A 13 68.480 10.280 0.776 1.00 0.00 H new ATOM 0 HG2 PRO A 13 68.564 9.754 -2.197 1.00 0.00 H new ATOM 0 HG3 PRO A 13 69.894 10.097 -1.109 1.00 0.00 H new ATOM 0 HD2 PRO A 13 69.320 7.558 -1.816 1.00 0.00 H new ATOM 0 HD3 PRO A 13 69.891 7.923 -0.200 1.00 0.00 H new ATOM 249 N GLN A 14 65.980 8.677 -2.199 1.00 0.00 N ATOM 250 CA GLN A 14 64.958 8.710 -3.209 1.00 0.00 C ATOM 251 C GLN A 14 63.912 7.626 -2.930 1.00 0.00 C ATOM 252 O GLN A 14 62.754 7.783 -3.254 1.00 0.00 O ATOM 253 CB GLN A 14 65.567 8.513 -4.583 1.00 0.00 C ATOM 254 CG GLN A 14 66.774 9.403 -4.850 1.00 0.00 C ATOM 255 CD GLN A 14 67.274 9.333 -6.277 1.00 0.00 C ATOM 256 OE1 GLN A 14 66.986 8.254 -6.956 1.00 0.00 O flip ATOM 257 NE2 GLN A 14 67.881 10.278 -6.780 1.00 0.00 N flip ATOM 0 H GLN A 14 66.876 8.316 -2.527 1.00 0.00 H new ATOM 0 HA GLN A 14 64.471 9.685 -3.185 1.00 0.00 H new ATOM 0 HB2 GLN A 14 65.864 7.470 -4.693 1.00 0.00 H new ATOM 0 HB3 GLN A 14 64.807 8.710 -5.339 1.00 0.00 H new ATOM 0 HG2 GLN A 14 66.513 10.435 -4.615 1.00 0.00 H new ATOM 0 HG3 GLN A 14 67.582 9.117 -4.176 1.00 0.00 H new ATOM 0 HE21 GLN A 14 68.090 11.106 -6.221 1.00 0.00 H new ATOM 0 HE22 GLN A 14 68.175 10.234 -7.756 1.00 0.00 H new ATOM 266 N LEU A 15 64.339 6.517 -2.342 1.00 0.00 N ATOM 267 CA LEU A 15 63.432 5.478 -1.923 1.00 0.00 C ATOM 268 C LEU A 15 62.581 5.959 -0.790 1.00 0.00 C ATOM 269 O LEU A 15 61.400 5.692 -0.737 1.00 0.00 O ATOM 270 CB LEU A 15 64.208 4.288 -1.466 1.00 0.00 C ATOM 271 CG LEU A 15 63.396 3.144 -0.924 1.00 0.00 C ATOM 272 CD1 LEU A 15 62.425 2.587 -1.963 1.00 0.00 C ATOM 273 CD2 LEU A 15 64.327 2.104 -0.484 1.00 0.00 C ATOM 0 H LEU A 15 65.321 6.320 -2.146 1.00 0.00 H new ATOM 0 HA LEU A 15 62.797 5.210 -2.768 1.00 0.00 H new ATOM 0 HB2 LEU A 15 64.802 3.922 -2.303 1.00 0.00 H new ATOM 0 HB3 LEU A 15 64.908 4.609 -0.695 1.00 0.00 H new ATOM 0 HG LEU A 15 62.788 3.498 -0.091 1.00 0.00 H new ATOM 0 HD11 LEU A 15 61.860 1.763 -1.528 1.00 0.00 H new ATOM 0 HD12 LEU A 15 61.738 3.373 -2.277 1.00 0.00 H new ATOM 0 HD13 LEU A 15 62.984 2.227 -2.827 1.00 0.00 H new ATOM 0 HD21 LEU A 15 63.766 1.259 -0.085 1.00 0.00 H new ATOM 0 HD22 LEU A 15 64.929 1.773 -1.330 1.00 0.00 H new ATOM 0 HD23 LEU A 15 64.980 2.505 0.291 1.00 0.00 H new ATOM 285 N CYS A 16 63.190 6.663 0.115 1.00 0.00 N ATOM 286 CA CYS A 16 62.471 7.229 1.230 1.00 0.00 C ATOM 287 C CYS A 16 61.398 8.180 0.690 1.00 0.00 C ATOM 288 O CYS A 16 60.301 8.248 1.211 1.00 0.00 O ATOM 289 CB CYS A 16 63.431 7.972 2.131 1.00 0.00 C ATOM 290 SG CYS A 16 64.809 6.980 2.733 1.00 0.00 S ATOM 0 H CYS A 16 64.190 6.864 0.108 1.00 0.00 H new ATOM 0 HA CYS A 16 61.996 6.439 1.811 1.00 0.00 H new ATOM 0 HB2 CYS A 16 63.827 8.831 1.589 1.00 0.00 H new ATOM 0 HB3 CYS A 16 62.879 8.362 2.986 1.00 0.00 H new ATOM 0 HG CYS A 16 65.699 6.858 1.793 1.00 0.00 H new ATOM 296 N THR A 17 61.748 8.868 -0.381 1.00 0.00 N ATOM 297 CA THR A 17 60.854 9.722 -1.126 1.00 0.00 C ATOM 298 C THR A 17 59.633 8.920 -1.607 1.00 0.00 C ATOM 299 O THR A 17 58.494 9.333 -1.414 1.00 0.00 O ATOM 300 CB THR A 17 61.631 10.306 -2.317 1.00 0.00 C ATOM 301 OG1 THR A 17 62.607 11.264 -1.875 1.00 0.00 O ATOM 302 CG2 THR A 17 60.741 10.857 -3.419 1.00 0.00 C ATOM 0 H THR A 17 62.693 8.844 -0.765 1.00 0.00 H new ATOM 0 HA THR A 17 60.488 10.532 -0.495 1.00 0.00 H new ATOM 0 HB THR A 17 62.161 9.471 -2.776 1.00 0.00 H new ATOM 0 HG1 THR A 17 63.349 10.797 -1.437 1.00 0.00 H new ATOM 0 HG21 THR A 17 61.361 11.251 -4.224 1.00 0.00 H new ATOM 0 HG22 THR A 17 60.106 10.060 -3.807 1.00 0.00 H new ATOM 0 HG23 THR A 17 60.117 11.655 -3.018 1.00 0.00 H new ATOM 310 N GLU A 18 59.904 7.764 -2.173 1.00 0.00 N ATOM 311 CA GLU A 18 58.909 6.826 -2.647 1.00 0.00 C ATOM 312 C GLU A 18 57.958 6.418 -1.528 1.00 0.00 C ATOM 313 O GLU A 18 56.746 6.577 -1.640 1.00 0.00 O ATOM 314 CB GLU A 18 59.644 5.663 -3.192 1.00 0.00 C ATOM 315 CG GLU A 18 60.386 6.030 -4.457 1.00 0.00 C ATOM 316 CD GLU A 18 59.527 6.090 -5.686 1.00 0.00 C ATOM 317 OE1 GLU A 18 58.909 7.143 -5.946 1.00 0.00 O ATOM 318 OE2 GLU A 18 59.494 5.091 -6.451 1.00 0.00 O ATOM 0 H GLU A 18 60.859 7.439 -2.321 1.00 0.00 H new ATOM 0 HA GLU A 18 58.285 7.277 -3.419 1.00 0.00 H new ATOM 0 HB2 GLU A 18 60.349 5.294 -2.448 1.00 0.00 H new ATOM 0 HB3 GLU A 18 58.945 4.852 -3.399 1.00 0.00 H new ATOM 0 HG2 GLU A 18 60.864 6.999 -4.315 1.00 0.00 H new ATOM 0 HG3 GLU A 18 61.182 5.303 -4.620 1.00 0.00 H new ATOM 325 N LEU A 19 58.527 5.969 -0.412 1.00 0.00 N ATOM 326 CA LEU A 19 57.784 5.658 0.793 1.00 0.00 C ATOM 327 C LEU A 19 57.207 6.895 1.477 1.00 0.00 C ATOM 328 O LEU A 19 56.578 6.772 2.528 1.00 0.00 O ATOM 329 CB LEU A 19 58.675 4.924 1.788 1.00 0.00 C ATOM 330 CG LEU A 19 58.984 3.453 1.512 1.00 0.00 C ATOM 331 CD1 LEU A 19 60.025 3.279 0.454 1.00 0.00 C ATOM 332 CD2 LEU A 19 59.379 2.752 2.773 1.00 0.00 C ATOM 0 H LEU A 19 59.531 5.811 -0.324 1.00 0.00 H new ATOM 0 HA LEU A 19 56.951 5.029 0.481 1.00 0.00 H new ATOM 0 HB2 LEU A 19 59.622 5.460 1.850 1.00 0.00 H new ATOM 0 HB3 LEU A 19 58.207 4.990 2.770 1.00 0.00 H new ATOM 0 HG LEU A 19 58.070 2.998 1.131 1.00 0.00 H new ATOM 0 HD11 LEU A 19 60.208 2.216 0.295 1.00 0.00 H new ATOM 0 HD12 LEU A 19 59.678 3.730 -0.476 1.00 0.00 H new ATOM 0 HD13 LEU A 19 60.949 3.763 0.770 1.00 0.00 H new ATOM 0 HD21 LEU A 19 59.595 1.706 2.555 1.00 0.00 H new ATOM 0 HD22 LEU A 19 60.267 3.227 3.190 1.00 0.00 H new ATOM 0 HD23 LEU A 19 58.563 2.812 3.493 1.00 0.00 H new ATOM 344 N GLN A 20 57.430 8.075 0.888 1.00 0.00 N ATOM 345 CA GLN A 20 56.871 9.337 1.371 1.00 0.00 C ATOM 346 C GLN A 20 57.328 9.620 2.800 1.00 0.00 C ATOM 347 O GLN A 20 56.606 10.203 3.600 1.00 0.00 O ATOM 348 CB GLN A 20 55.351 9.268 1.274 1.00 0.00 C ATOM 349 CG GLN A 20 54.828 9.168 -0.157 1.00 0.00 C ATOM 350 CD GLN A 20 53.320 9.023 -0.232 1.00 0.00 C ATOM 351 OE1 GLN A 20 52.587 9.513 0.620 1.00 0.00 O ATOM 352 NE2 GLN A 20 52.845 8.343 -1.251 1.00 0.00 N ATOM 0 H GLN A 20 58.009 8.179 0.055 1.00 0.00 H new ATOM 0 HA GLN A 20 57.230 10.160 0.754 1.00 0.00 H new ATOM 0 HB2 GLN A 20 54.999 8.406 1.840 1.00 0.00 H new ATOM 0 HB3 GLN A 20 54.926 10.154 1.745 1.00 0.00 H new ATOM 0 HG2 GLN A 20 55.129 10.058 -0.710 1.00 0.00 H new ATOM 0 HG3 GLN A 20 55.294 8.314 -0.649 1.00 0.00 H new ATOM 0 HE21 GLN A 20 53.483 7.948 -1.942 1.00 0.00 H new ATOM 0 HE22 GLN A 20 51.839 8.210 -1.351 1.00 0.00 H new ATOM 361 N THR A 21 58.544 9.247 3.081 1.00 0.00 N ATOM 362 CA THR A 21 59.120 9.403 4.383 1.00 0.00 C ATOM 363 C THR A 21 60.623 9.775 4.227 1.00 0.00 C ATOM 364 O THR A 21 61.054 10.203 3.147 1.00 0.00 O ATOM 365 CB THR A 21 58.931 8.079 5.204 1.00 0.00 C ATOM 366 OG1 THR A 21 59.314 8.280 6.560 1.00 0.00 O ATOM 367 CG2 THR A 21 59.751 6.928 4.625 1.00 0.00 C ATOM 0 H THR A 21 59.172 8.819 2.400 1.00 0.00 H new ATOM 0 HA THR A 21 58.622 10.204 4.929 1.00 0.00 H new ATOM 0 HB THR A 21 57.875 7.815 5.147 1.00 0.00 H new ATOM 0 HG1 THR A 21 58.906 7.588 7.121 1.00 0.00 H new ATOM 0 HG21 THR A 21 59.591 6.031 5.223 1.00 0.00 H new ATOM 0 HG22 THR A 21 59.439 6.740 3.598 1.00 0.00 H new ATOM 0 HG23 THR A 21 60.809 7.191 4.641 1.00 0.00 H new ATOM 375 N THR A 22 61.403 9.661 5.277 1.00 0.00 N ATOM 376 CA THR A 22 62.816 9.944 5.176 1.00 0.00 C ATOM 377 C THR A 22 63.613 8.730 5.692 1.00 0.00 C ATOM 378 O THR A 22 63.022 7.795 6.247 1.00 0.00 O ATOM 379 CB THR A 22 63.189 11.209 5.984 1.00 0.00 C ATOM 380 OG1 THR A 22 62.055 12.091 6.007 1.00 0.00 O ATOM 381 CG2 THR A 22 64.309 11.954 5.269 1.00 0.00 C ATOM 0 H THR A 22 61.087 9.377 6.204 1.00 0.00 H new ATOM 0 HA THR A 22 63.064 10.131 4.131 1.00 0.00 H new ATOM 0 HB THR A 22 63.493 10.915 6.989 1.00 0.00 H new ATOM 0 HG1 THR A 22 62.278 12.897 6.518 1.00 0.00 H new ATOM 0 HG21 THR A 22 64.573 12.846 5.837 1.00 0.00 H new ATOM 0 HG22 THR A 22 65.181 11.306 5.185 1.00 0.00 H new ATOM 0 HG23 THR A 22 63.975 12.244 4.273 1.00 0.00 H new ATOM 389 N ILE A 23 64.953 8.768 5.538 1.00 0.00 N ATOM 390 CA ILE A 23 65.893 7.702 5.961 1.00 0.00 C ATOM 391 C ILE A 23 65.698 7.334 7.424 1.00 0.00 C ATOM 392 O ILE A 23 65.950 6.233 7.882 1.00 0.00 O ATOM 393 CB ILE A 23 67.330 8.236 5.871 1.00 0.00 C ATOM 394 CG1 ILE A 23 67.595 8.787 4.499 1.00 0.00 C ATOM 395 CG2 ILE A 23 68.334 7.143 6.211 1.00 0.00 C ATOM 396 CD1 ILE A 23 69.037 9.073 4.214 1.00 0.00 C ATOM 0 H ILE A 23 65.426 9.561 5.105 1.00 0.00 H new ATOM 0 HA ILE A 23 65.712 6.842 5.316 1.00 0.00 H new ATOM 0 HB ILE A 23 67.445 9.040 6.598 1.00 0.00 H new ATOM 0 HG12 ILE A 23 67.225 8.078 3.758 1.00 0.00 H new ATOM 0 HG13 ILE A 23 67.023 9.707 4.374 1.00 0.00 H new ATOM 0 HG21 ILE A 23 69.345 7.543 6.141 1.00 0.00 H new ATOM 0 HG22 ILE A 23 68.154 6.787 7.225 1.00 0.00 H new ATOM 0 HG23 ILE A 23 68.222 6.315 5.511 1.00 0.00 H new ATOM 0 HD11 ILE A 23 69.137 9.467 3.203 1.00 0.00 H new ATOM 0 HD12 ILE A 23 69.410 9.807 4.928 1.00 0.00 H new ATOM 0 HD13 ILE A 23 69.615 8.153 4.303 1.00 0.00 H new ATOM 408 N HIS A 24 65.218 8.289 8.105 1.00 0.00 N ATOM 409 CA HIS A 24 65.149 8.343 9.512 1.00 0.00 C ATOM 410 C HIS A 24 63.988 7.486 10.010 1.00 0.00 C ATOM 411 O HIS A 24 63.914 7.137 11.190 1.00 0.00 O ATOM 412 CB HIS A 24 64.917 9.829 9.889 1.00 0.00 C ATOM 413 CG HIS A 24 65.714 10.818 9.040 1.00 0.00 C ATOM 414 ND1 HIS A 24 66.811 10.465 8.279 1.00 0.00 N ATOM 415 CD2 HIS A 24 65.453 12.085 8.728 1.00 0.00 C ATOM 416 CE1 HIS A 24 67.164 11.488 7.533 1.00 0.00 C ATOM 417 NE2 HIS A 24 66.377 12.520 7.765 1.00 0.00 N ATOM 0 H HIS A 24 64.831 9.123 7.664 1.00 0.00 H new ATOM 0 HA HIS A 24 66.063 7.962 9.967 1.00 0.00 H new ATOM 0 HB2 HIS A 24 63.855 10.056 9.792 1.00 0.00 H new ATOM 0 HB3 HIS A 24 65.179 9.972 10.937 1.00 0.00 H new ATOM 0 HD2 HIS A 24 64.658 12.683 9.148 1.00 0.00 H new ATOM 0 HE1 HIS A 24 67.983 11.484 6.829 1.00 0.00 H new ATOM 0 HE2 HIS A 24 66.429 13.443 7.334 1.00 0.00 H new ATOM 425 N ASP A 25 63.118 7.129 9.090 1.00 0.00 N ATOM 426 CA ASP A 25 61.895 6.417 9.406 1.00 0.00 C ATOM 427 C ASP A 25 61.772 5.124 8.604 1.00 0.00 C ATOM 428 O ASP A 25 61.262 4.125 9.106 1.00 0.00 O ATOM 429 CB ASP A 25 60.716 7.322 9.087 1.00 0.00 C ATOM 430 CG ASP A 25 59.371 6.672 9.352 1.00 0.00 C ATOM 431 OD1 ASP A 25 58.977 6.544 10.529 1.00 0.00 O ATOM 432 OD2 ASP A 25 58.670 6.308 8.371 1.00 0.00 O ATOM 0 H ASP A 25 63.238 7.325 8.096 1.00 0.00 H new ATOM 0 HA ASP A 25 61.909 6.152 10.463 1.00 0.00 H new ATOM 0 HB2 ASP A 25 60.795 8.233 9.681 1.00 0.00 H new ATOM 0 HB3 ASP A 25 60.768 7.619 8.040 1.00 0.00 H new ATOM 437 N ILE A 26 62.265 5.157 7.376 1.00 0.00 N ATOM 438 CA ILE A 26 62.174 4.039 6.427 1.00 0.00 C ATOM 439 C ILE A 26 62.683 2.693 6.961 1.00 0.00 C ATOM 440 O ILE A 26 63.743 2.596 7.613 1.00 0.00 O ATOM 441 CB ILE A 26 62.903 4.371 5.095 1.00 0.00 C ATOM 442 CG1 ILE A 26 62.829 3.191 4.115 1.00 0.00 C ATOM 443 CG2 ILE A 26 64.361 4.716 5.368 1.00 0.00 C ATOM 444 CD1 ILE A 26 63.316 3.500 2.733 1.00 0.00 C ATOM 0 H ILE A 26 62.749 5.971 6.997 1.00 0.00 H new ATOM 0 HA ILE A 26 61.104 3.918 6.257 1.00 0.00 H new ATOM 0 HB ILE A 26 62.404 5.228 4.643 1.00 0.00 H new ATOM 0 HG12 ILE A 26 63.415 2.364 4.517 1.00 0.00 H new ATOM 0 HG13 ILE A 26 61.796 2.850 4.055 1.00 0.00 H new ATOM 0 HG21 ILE A 26 64.862 4.947 4.428 1.00 0.00 H new ATOM 0 HG22 ILE A 26 64.413 5.581 6.029 1.00 0.00 H new ATOM 0 HG23 ILE A 26 64.853 3.867 5.843 1.00 0.00 H new ATOM 0 HD11 ILE A 26 63.228 2.611 2.109 1.00 0.00 H new ATOM 0 HD12 ILE A 26 62.716 4.304 2.307 1.00 0.00 H new ATOM 0 HD13 ILE A 26 64.360 3.811 2.776 1.00 0.00 H new ATOM 456 N ILE A 27 61.904 1.668 6.711 1.00 0.00 N ATOM 457 CA ILE A 27 62.307 0.347 6.986 1.00 0.00 C ATOM 458 C ILE A 27 62.921 -0.255 5.776 1.00 0.00 C ATOM 459 O ILE A 27 62.261 -0.492 4.758 1.00 0.00 O ATOM 460 CB ILE A 27 61.176 -0.521 7.561 1.00 0.00 C ATOM 461 CG1 ILE A 27 60.780 -0.029 8.953 1.00 0.00 C ATOM 462 CG2 ILE A 27 61.549 -1.994 7.583 1.00 0.00 C ATOM 463 CD1 ILE A 27 61.852 -0.194 10.018 1.00 0.00 C ATOM 0 H ILE A 27 60.970 1.748 6.308 1.00 0.00 H new ATOM 0 HA ILE A 27 63.060 0.387 7.773 1.00 0.00 H new ATOM 0 HB ILE A 27 60.313 -0.422 6.902 1.00 0.00 H new ATOM 0 HG12 ILE A 27 60.513 1.026 8.887 1.00 0.00 H new ATOM 0 HG13 ILE A 27 59.886 -0.565 9.272 1.00 0.00 H new ATOM 0 HG21 ILE A 27 60.723 -2.572 7.996 1.00 0.00 H new ATOM 0 HG22 ILE A 27 61.756 -2.332 6.568 1.00 0.00 H new ATOM 0 HG23 ILE A 27 62.436 -2.136 8.201 1.00 0.00 H new ATOM 0 HD11 ILE A 27 61.480 0.183 10.971 1.00 0.00 H new ATOM 0 HD12 ILE A 27 62.105 -1.249 10.119 1.00 0.00 H new ATOM 0 HD13 ILE A 27 62.741 0.366 9.729 1.00 0.00 H new ATOM 475 N LEU A 28 64.192 -0.444 5.886 1.00 0.00 N ATOM 476 CA LEU A 28 64.960 -1.031 4.885 1.00 0.00 C ATOM 477 C LEU A 28 65.600 -2.207 5.461 1.00 0.00 C ATOM 478 O LEU A 28 66.094 -2.127 6.605 1.00 0.00 O ATOM 479 CB LEU A 28 66.012 -0.071 4.427 1.00 0.00 C ATOM 480 CG LEU A 28 66.032 0.073 2.947 1.00 0.00 C ATOM 481 CD1 LEU A 28 64.622 0.363 2.515 1.00 0.00 C ATOM 482 CD2 LEU A 28 66.945 1.189 2.543 1.00 0.00 C ATOM 0 H LEU A 28 64.728 -0.178 6.712 1.00 0.00 H new ATOM 0 HA LEU A 28 64.337 -1.302 4.032 1.00 0.00 H new ATOM 0 HB2 LEU A 28 65.836 0.903 4.883 1.00 0.00 H new ATOM 0 HB3 LEU A 28 66.988 -0.413 4.771 1.00 0.00 H new ATOM 0 HG LEU A 28 66.402 -0.837 2.474 1.00 0.00 H new ATOM 0 HD11 LEU A 28 64.590 0.477 1.431 1.00 0.00 H new ATOM 0 HD12 LEU A 28 63.973 -0.461 2.813 1.00 0.00 H new ATOM 0 HD13 LEU A 28 64.279 1.284 2.987 1.00 0.00 H new ATOM 0 HD21 LEU A 28 66.948 1.281 1.457 1.00 0.00 H new ATOM 0 HD22 LEU A 28 66.597 2.122 2.985 1.00 0.00 H new ATOM 0 HD23 LEU A 28 67.956 0.977 2.892 1.00 0.00 H new ATOM 494 N GLU A 29 65.608 -3.311 4.783 1.00 0.00 N ATOM 495 CA GLU A 29 66.269 -4.428 5.447 1.00 0.00 C ATOM 496 C GLU A 29 67.458 -4.920 4.723 1.00 0.00 C ATOM 497 O GLU A 29 67.858 -4.279 3.826 1.00 0.00 O ATOM 498 CB GLU A 29 65.328 -5.490 5.906 1.00 0.00 C ATOM 499 CG GLU A 29 64.278 -5.843 4.980 1.00 0.00 C ATOM 500 CD GLU A 29 63.030 -6.401 5.640 1.00 0.00 C ATOM 501 OE1 GLU A 29 62.202 -5.616 6.144 1.00 0.00 O ATOM 502 OE2 GLU A 29 62.845 -7.633 5.658 1.00 0.00 O ATOM 0 H GLU A 29 65.211 -3.476 3.858 1.00 0.00 H new ATOM 0 HA GLU A 29 66.674 -4.022 6.374 1.00 0.00 H new ATOM 0 HB2 GLU A 29 65.905 -6.387 6.131 1.00 0.00 H new ATOM 0 HB3 GLU A 29 64.869 -5.164 6.839 1.00 0.00 H new ATOM 0 HG2 GLU A 29 64.006 -4.960 4.402 1.00 0.00 H new ATOM 0 HG3 GLU A 29 64.663 -6.579 4.275 1.00 0.00 H new ATOM 509 N CYS A 30 68.140 -5.932 5.210 1.00 0.00 N ATOM 510 CA CYS A 30 69.175 -6.488 4.463 1.00 0.00 C ATOM 511 C CYS A 30 68.602 -7.365 3.403 1.00 0.00 C ATOM 512 O CYS A 30 67.731 -8.206 3.645 1.00 0.00 O ATOM 513 CB CYS A 30 70.166 -7.306 5.283 1.00 0.00 C ATOM 514 SG CYS A 30 71.668 -7.686 4.307 1.00 0.00 S ATOM 0 H CYS A 30 67.976 -6.365 6.119 1.00 0.00 H new ATOM 0 HA CYS A 30 69.728 -5.648 4.043 1.00 0.00 H new ATOM 0 HB2 CYS A 30 70.442 -6.755 6.182 1.00 0.00 H new ATOM 0 HB3 CYS A 30 69.695 -8.234 5.609 1.00 0.00 H new ATOM 0 HG CYS A 30 72.362 -8.601 4.917 1.00 0.00 H new ATOM 519 N VAL A 31 69.102 -7.165 2.265 1.00 0.00 N ATOM 520 CA VAL A 31 68.803 -7.937 1.099 1.00 0.00 C ATOM 521 C VAL A 31 69.354 -9.360 1.298 1.00 0.00 C ATOM 522 O VAL A 31 68.737 -10.349 0.961 1.00 0.00 O ATOM 523 CB VAL A 31 69.450 -7.194 -0.131 1.00 0.00 C ATOM 524 CG1 VAL A 31 70.796 -6.736 0.193 1.00 0.00 C ATOM 525 CG2 VAL A 31 69.536 -8.009 -1.370 1.00 0.00 C ATOM 0 H VAL A 31 69.774 -6.419 2.087 1.00 0.00 H new ATOM 0 HA VAL A 31 67.732 -8.032 0.919 1.00 0.00 H new ATOM 0 HB VAL A 31 68.777 -6.360 -0.330 1.00 0.00 H new ATOM 0 HG11 VAL A 31 71.224 -6.226 -0.670 1.00 0.00 H new ATOM 0 HG12 VAL A 31 70.753 -6.048 1.037 1.00 0.00 H new ATOM 0 HG13 VAL A 31 71.418 -7.592 0.454 1.00 0.00 H new ATOM 0 HG21 VAL A 31 69.994 -7.418 -2.163 1.00 0.00 H new ATOM 0 HG22 VAL A 31 70.143 -8.895 -1.181 1.00 0.00 H new ATOM 0 HG23 VAL A 31 68.535 -8.313 -1.676 1.00 0.00 H new ATOM 535 N TYR A 32 70.435 -9.432 1.965 1.00 0.00 N ATOM 536 CA TYR A 32 71.146 -10.653 2.132 1.00 0.00 C ATOM 537 C TYR A 32 70.811 -11.341 3.467 1.00 0.00 C ATOM 538 O TYR A 32 70.568 -12.542 3.494 1.00 0.00 O ATOM 539 CB TYR A 32 72.645 -10.387 2.016 1.00 0.00 C ATOM 540 CG TYR A 32 72.990 -9.578 0.781 1.00 0.00 C ATOM 541 CD1 TYR A 32 72.437 -9.900 -0.464 1.00 0.00 C ATOM 542 CD2 TYR A 32 73.827 -8.460 0.863 1.00 0.00 C ATOM 543 CE1 TYR A 32 72.707 -9.160 -1.574 1.00 0.00 C ATOM 544 CE2 TYR A 32 74.115 -7.692 -0.258 1.00 0.00 C ATOM 545 CZ TYR A 32 73.554 -8.047 -1.484 1.00 0.00 C ATOM 546 OH TYR A 32 73.839 -7.303 -2.611 1.00 0.00 O ATOM 0 H TYR A 32 70.869 -8.631 2.425 1.00 0.00 H new ATOM 0 HA TYR A 32 70.837 -11.338 1.343 1.00 0.00 H new ATOM 0 HB2 TYR A 32 72.988 -9.855 2.904 1.00 0.00 H new ATOM 0 HB3 TYR A 32 73.179 -11.337 1.987 1.00 0.00 H new ATOM 0 HD1 TYR A 32 71.782 -10.755 -0.546 1.00 0.00 H new ATOM 0 HD2 TYR A 32 74.257 -8.189 1.816 1.00 0.00 H new ATOM 0 HE1 TYR A 32 72.269 -9.430 -2.523 1.00 0.00 H new ATOM 0 HE2 TYR A 32 74.764 -6.832 -0.181 1.00 0.00 H new ATOM 0 HH TYR A 32 74.440 -6.567 -2.373 1.00 0.00 H new ATOM 556 N CYS A 33 70.734 -10.570 4.565 1.00 0.00 N ATOM 557 CA CYS A 33 70.530 -11.162 5.900 1.00 0.00 C ATOM 558 C CYS A 33 69.072 -11.151 6.308 1.00 0.00 C ATOM 559 O CYS A 33 68.690 -11.790 7.297 1.00 0.00 O ATOM 560 CB CYS A 33 71.334 -10.422 6.955 1.00 0.00 C ATOM 561 SG CYS A 33 73.088 -10.289 6.593 1.00 0.00 S ATOM 0 H CYS A 33 70.808 -9.553 4.558 1.00 0.00 H new ATOM 0 HA CYS A 33 70.871 -12.195 5.832 1.00 0.00 H new ATOM 0 HB2 CYS A 33 70.922 -9.419 7.071 1.00 0.00 H new ATOM 0 HB3 CYS A 33 71.210 -10.930 7.911 1.00 0.00 H new ATOM 0 HG CYS A 33 73.480 -9.065 6.790 1.00 0.00 H new ATOM 566 N LYS A 34 68.278 -10.404 5.554 1.00 0.00 N ATOM 567 CA LYS A 34 66.853 -10.244 5.748 1.00 0.00 C ATOM 568 C LYS A 34 66.487 -9.612 7.104 1.00 0.00 C ATOM 569 O LYS A 34 65.341 -9.730 7.570 1.00 0.00 O ATOM 570 CB LYS A 34 66.160 -11.569 5.538 1.00 0.00 C ATOM 571 CG LYS A 34 66.556 -12.251 4.238 1.00 0.00 C ATOM 572 CD LYS A 34 66.293 -11.391 3.019 1.00 0.00 C ATOM 573 CE LYS A 34 66.347 -12.228 1.741 1.00 0.00 C ATOM 574 NZ LYS A 34 67.664 -12.870 1.543 1.00 0.00 N ATOM 0 H LYS A 34 68.629 -9.872 4.758 1.00 0.00 H new ATOM 0 HA LYS A 34 66.499 -9.534 5.001 1.00 0.00 H new ATOM 0 HB2 LYS A 34 66.392 -12.230 6.373 1.00 0.00 H new ATOM 0 HB3 LYS A 34 65.081 -11.413 5.545 1.00 0.00 H new ATOM 0 HG2 LYS A 34 67.615 -12.506 4.275 1.00 0.00 H new ATOM 0 HG3 LYS A 34 66.006 -13.187 4.142 1.00 0.00 H new ATOM 0 HD2 LYS A 34 65.316 -10.917 3.107 1.00 0.00 H new ATOM 0 HD3 LYS A 34 67.032 -10.591 2.967 1.00 0.00 H new ATOM 0 HE2 LYS A 34 65.574 -12.995 1.780 1.00 0.00 H new ATOM 0 HE3 LYS A 34 66.123 -11.593 0.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 67.656 -13.412 0.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 68.403 -12.139 1.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 67.861 -13.511 2.338 1.00 0.00 H new ATOM 588 N GLN A 35 67.433 -8.940 7.722 1.00 0.00 N ATOM 589 CA GLN A 35 67.209 -8.272 8.928 1.00 0.00 C ATOM 590 C GLN A 35 67.206 -6.782 8.712 1.00 0.00 C ATOM 591 O GLN A 35 67.976 -6.270 7.919 1.00 0.00 O ATOM 592 CB GLN A 35 68.236 -8.665 9.897 1.00 0.00 C ATOM 593 CG GLN A 35 69.665 -8.400 9.545 1.00 0.00 C ATOM 594 CD GLN A 35 70.526 -9.023 10.586 1.00 0.00 C ATOM 595 OE1 GLN A 35 69.965 -9.161 11.750 1.00 0.00 O flip ATOM 596 NE2 GLN A 35 71.658 -9.430 10.336 1.00 0.00 N flip ATOM 0 H GLN A 35 68.387 -8.858 7.372 1.00 0.00 H new ATOM 0 HA GLN A 35 66.231 -8.549 9.322 1.00 0.00 H new ATOM 0 HB2 GLN A 35 68.022 -8.155 10.837 1.00 0.00 H new ATOM 0 HB3 GLN A 35 68.130 -9.734 10.083 1.00 0.00 H new ATOM 0 HG2 GLN A 35 69.897 -8.813 8.563 1.00 0.00 H new ATOM 0 HG3 GLN A 35 69.850 -7.327 9.491 1.00 0.00 H new ATOM 0 HE21 GLN A 35 72.054 -9.297 9.405 1.00 0.00 H new ATOM 0 HE22 GLN A 35 72.202 -9.901 11.059 1.00 0.00 H new ATOM 605 N GLN A 36 66.337 -6.105 9.386 1.00 0.00 N ATOM 606 CA GLN A 36 66.128 -4.727 9.236 1.00 0.00 C ATOM 607 C GLN A 36 67.234 -3.912 9.783 1.00 0.00 C ATOM 608 O GLN A 36 67.700 -4.126 10.915 1.00 0.00 O ATOM 609 CB GLN A 36 64.812 -4.396 9.843 1.00 0.00 C ATOM 610 CG GLN A 36 63.717 -5.028 9.055 1.00 0.00 C ATOM 611 CD GLN A 36 62.360 -4.986 9.673 1.00 0.00 C ATOM 612 OE1 GLN A 36 62.197 -4.952 10.888 1.00 0.00 O ATOM 613 NE2 GLN A 36 61.372 -5.045 8.841 1.00 0.00 N ATOM 0 H GLN A 36 65.730 -6.530 10.087 1.00 0.00 H new ATOM 0 HA GLN A 36 66.114 -4.476 8.175 1.00 0.00 H new ATOM 0 HB2 GLN A 36 64.779 -4.747 10.874 1.00 0.00 H new ATOM 0 HB3 GLN A 36 64.676 -3.315 9.870 1.00 0.00 H new ATOM 0 HG2 GLN A 36 63.667 -4.539 8.082 1.00 0.00 H new ATOM 0 HG3 GLN A 36 63.981 -6.070 8.875 1.00 0.00 H new ATOM 0 HE21 GLN A 36 61.551 -5.072 7.837 1.00 0.00 H new ATOM 0 HE22 GLN A 36 60.413 -5.065 9.188 1.00 0.00 H new ATOM 622 N LEU A 37 67.674 -3.012 8.960 1.00 0.00 N ATOM 623 CA LEU A 37 68.720 -2.124 9.293 1.00 0.00 C ATOM 624 C LEU A 37 68.367 -1.165 10.391 1.00 0.00 C ATOM 625 O LEU A 37 67.270 -0.572 10.429 1.00 0.00 O ATOM 626 CB LEU A 37 69.246 -1.348 8.089 1.00 0.00 C ATOM 627 CG LEU A 37 70.333 -2.013 7.248 1.00 0.00 C ATOM 628 CD1 LEU A 37 69.801 -3.165 6.436 1.00 0.00 C ATOM 629 CD2 LEU A 37 71.034 -0.991 6.376 1.00 0.00 C ATOM 0 H LEU A 37 67.301 -2.879 8.020 1.00 0.00 H new ATOM 0 HA LEU A 37 69.513 -2.776 9.661 1.00 0.00 H new ATOM 0 HB2 LEU A 37 68.402 -1.127 7.436 1.00 0.00 H new ATOM 0 HB3 LEU A 37 69.632 -0.393 8.446 1.00 0.00 H new ATOM 0 HG LEU A 37 71.067 -2.434 7.935 1.00 0.00 H new ATOM 0 HD11 LEU A 37 70.611 -3.605 5.855 1.00 0.00 H new ATOM 0 HD12 LEU A 37 69.382 -3.918 7.104 1.00 0.00 H new ATOM 0 HD13 LEU A 37 69.024 -2.806 5.761 1.00 0.00 H new ATOM 0 HD21 LEU A 37 71.805 -1.485 5.785 1.00 0.00 H new ATOM 0 HD22 LEU A 37 70.309 -0.523 5.710 1.00 0.00 H new ATOM 0 HD23 LEU A 37 71.493 -0.229 7.006 1.00 0.00 H new ATOM 641 N LEU A 38 69.301 -1.044 11.272 1.00 0.00 N ATOM 642 CA LEU A 38 69.331 -0.117 12.336 1.00 0.00 C ATOM 643 C LEU A 38 69.489 1.224 11.688 1.00 0.00 C ATOM 644 O LEU A 38 70.270 1.323 10.755 1.00 0.00 O ATOM 645 CB LEU A 38 70.562 -0.405 13.150 1.00 0.00 C ATOM 646 CG LEU A 38 70.418 -0.415 14.643 1.00 0.00 C ATOM 647 CD1 LEU A 38 71.695 -0.930 15.245 1.00 0.00 C ATOM 648 CD2 LEU A 38 70.094 0.964 15.182 1.00 0.00 C ATOM 0 H LEU A 38 70.127 -1.643 11.259 1.00 0.00 H new ATOM 0 HA LEU A 38 68.445 -0.163 12.969 1.00 0.00 H new ATOM 0 HB2 LEU A 38 70.949 -1.377 12.843 1.00 0.00 H new ATOM 0 HB3 LEU A 38 71.318 0.336 12.890 1.00 0.00 H new ATOM 0 HG LEU A 38 69.587 -1.066 14.914 1.00 0.00 H new ATOM 0 HD11 LEU A 38 71.606 -0.943 16.331 1.00 0.00 H new ATOM 0 HD12 LEU A 38 71.886 -1.941 14.884 1.00 0.00 H new ATOM 0 HD13 LEU A 38 72.521 -0.280 14.957 1.00 0.00 H new ATOM 0 HD21 LEU A 38 69.997 0.917 16.267 1.00 0.00 H new ATOM 0 HD22 LEU A 38 70.895 1.655 14.919 1.00 0.00 H new ATOM 0 HD23 LEU A 38 69.157 1.313 14.749 1.00 0.00 H new ATOM 660 N ARG A 39 68.740 2.230 12.108 1.00 0.00 N ATOM 661 CA ARG A 39 68.788 3.569 11.475 1.00 0.00 C ATOM 662 C ARG A 39 70.244 4.105 11.282 1.00 0.00 C ATOM 663 O ARG A 39 70.500 4.887 10.369 1.00 0.00 O ATOM 664 CB ARG A 39 67.940 4.575 12.273 1.00 0.00 C ATOM 665 CG ARG A 39 67.889 5.960 11.657 1.00 0.00 C ATOM 666 CD ARG A 39 67.030 6.932 12.450 1.00 0.00 C ATOM 667 NE ARG A 39 67.495 7.146 13.825 1.00 0.00 N ATOM 668 CZ ARG A 39 67.647 8.358 14.400 1.00 0.00 C ATOM 669 NH1 ARG A 39 67.764 9.450 13.648 1.00 0.00 N ATOM 670 NH2 ARG A 39 67.782 8.465 15.716 1.00 0.00 N ATOM 0 H ARG A 39 68.084 2.160 12.886 1.00 0.00 H new ATOM 0 HA ARG A 39 68.366 3.456 10.476 1.00 0.00 H new ATOM 0 HB2 ARG A 39 66.924 4.190 12.361 1.00 0.00 H new ATOM 0 HB3 ARG A 39 68.341 4.652 13.284 1.00 0.00 H new ATOM 0 HG2 ARG A 39 68.902 6.356 11.583 1.00 0.00 H new ATOM 0 HG3 ARG A 39 67.501 5.886 10.641 1.00 0.00 H new ATOM 0 HD2 ARG A 39 67.008 7.890 11.931 1.00 0.00 H new ATOM 0 HD3 ARG A 39 66.006 6.560 12.476 1.00 0.00 H new ATOM 0 HE ARG A 39 67.719 6.323 14.385 1.00 0.00 H new ATOM 0 HH11 ARG A 39 67.739 9.374 12.631 1.00 0.00 H new ATOM 0 HH12 ARG A 39 67.879 10.363 14.089 1.00 0.00 H new ATOM 0 HH21 ARG A 39 67.771 7.628 16.299 1.00 0.00 H new ATOM 0 HH22 ARG A 39 67.896 9.384 16.144 1.00 0.00 H new ATOM 684 N ARG A 40 71.196 3.596 12.075 1.00 0.00 N ATOM 685 CA ARG A 40 72.580 3.960 11.954 1.00 0.00 C ATOM 686 C ARG A 40 73.127 3.437 10.626 1.00 0.00 C ATOM 687 O ARG A 40 73.741 4.179 9.854 1.00 0.00 O ATOM 688 CB ARG A 40 73.360 3.326 13.094 1.00 0.00 C ATOM 689 CG ARG A 40 73.028 3.831 14.483 1.00 0.00 C ATOM 690 CD ARG A 40 73.250 5.328 14.605 1.00 0.00 C ATOM 691 NE ARG A 40 74.605 5.737 14.210 1.00 0.00 N ATOM 692 CZ ARG A 40 75.064 6.990 14.241 1.00 0.00 C ATOM 693 NH1 ARG A 40 74.309 7.976 14.757 1.00 0.00 N ATOM 694 NH2 ARG A 40 76.282 7.252 13.777 1.00 0.00 N ATOM 0 H ARG A 40 71.009 2.920 12.815 1.00 0.00 H new ATOM 0 HA ARG A 40 72.679 5.045 11.991 1.00 0.00 H new ATOM 0 HB2 ARG A 40 73.191 2.249 13.070 1.00 0.00 H new ATOM 0 HB3 ARG A 40 74.423 3.486 12.915 1.00 0.00 H new ATOM 0 HG2 ARG A 40 71.989 3.597 14.716 1.00 0.00 H new ATOM 0 HG3 ARG A 40 73.644 3.311 15.216 1.00 0.00 H new ATOM 0 HD2 ARG A 40 72.522 5.850 13.984 1.00 0.00 H new ATOM 0 HD3 ARG A 40 73.069 5.635 15.635 1.00 0.00 H new ATOM 0 HE ARG A 40 75.243 5.009 13.888 1.00 0.00 H new ATOM 0 HH11 ARG A 40 73.381 7.768 15.127 1.00 0.00 H new ATOM 0 HH12 ARG A 40 74.664 8.932 14.779 1.00 0.00 H new ATOM 0 HH21 ARG A 40 76.858 6.498 13.401 1.00 0.00 H new ATOM 0 HH22 ARG A 40 76.641 8.207 13.797 1.00 0.00 H new ATOM 708 N GLU A 41 72.825 2.170 10.362 1.00 0.00 N ATOM 709 CA GLU A 41 73.266 1.447 9.165 1.00 0.00 C ATOM 710 C GLU A 41 72.566 2.038 7.954 1.00 0.00 C ATOM 711 O GLU A 41 73.115 2.085 6.853 1.00 0.00 O ATOM 712 CB GLU A 41 72.859 -0.029 9.288 1.00 0.00 C ATOM 713 CG GLU A 41 73.094 -0.646 10.652 1.00 0.00 C ATOM 714 CD GLU A 41 72.730 -2.127 10.698 1.00 0.00 C ATOM 715 OE1 GLU A 41 71.543 -2.442 10.833 1.00 0.00 O ATOM 716 OE2 GLU A 41 73.632 -2.995 10.663 1.00 0.00 O ATOM 0 H GLU A 41 72.254 1.600 10.986 1.00 0.00 H new ATOM 0 HA GLU A 41 74.348 1.530 9.061 1.00 0.00 H new ATOM 0 HB2 GLU A 41 71.801 -0.120 9.042 1.00 0.00 H new ATOM 0 HB3 GLU A 41 73.410 -0.606 8.545 1.00 0.00 H new ATOM 0 HG2 GLU A 41 74.142 -0.525 10.926 1.00 0.00 H new ATOM 0 HG3 GLU A 41 72.506 -0.108 11.396 1.00 0.00 H new ATOM 723 N VAL A 42 71.339 2.494 8.169 1.00 0.00 N ATOM 724 CA VAL A 42 70.573 3.078 7.101 1.00 0.00 C ATOM 725 C VAL A 42 71.222 4.409 6.692 1.00 0.00 C ATOM 726 O VAL A 42 71.361 4.685 5.517 1.00 0.00 O ATOM 727 CB VAL A 42 69.068 3.286 7.459 1.00 0.00 C ATOM 728 CG1 VAL A 42 68.252 3.431 6.195 1.00 0.00 C ATOM 729 CG2 VAL A 42 68.522 2.124 8.251 1.00 0.00 C ATOM 0 H VAL A 42 70.864 2.467 9.071 1.00 0.00 H new ATOM 0 HA VAL A 42 70.584 2.376 6.267 1.00 0.00 H new ATOM 0 HB VAL A 42 68.998 4.190 8.064 1.00 0.00 H new ATOM 0 HG11 VAL A 42 67.203 3.576 6.454 1.00 0.00 H new ATOM 0 HG12 VAL A 42 68.608 4.292 5.629 1.00 0.00 H new ATOM 0 HG13 VAL A 42 68.355 2.530 5.590 1.00 0.00 H new ATOM 0 HG21 VAL A 42 67.472 2.303 8.483 1.00 0.00 H new ATOM 0 HG22 VAL A 42 68.614 1.209 7.665 1.00 0.00 H new ATOM 0 HG23 VAL A 42 69.085 2.019 9.178 1.00 0.00 H new ATOM 739 N TYR A 43 71.660 5.230 7.673 1.00 0.00 N ATOM 740 CA TYR A 43 72.395 6.456 7.328 1.00 0.00 C ATOM 741 C TYR A 43 73.643 6.161 6.566 1.00 0.00 C ATOM 742 O TYR A 43 73.952 6.879 5.632 1.00 0.00 O ATOM 743 CB TYR A 43 72.762 7.314 8.530 1.00 0.00 C ATOM 744 CG TYR A 43 71.585 7.920 9.191 1.00 0.00 C ATOM 745 CD1 TYR A 43 70.662 8.620 8.452 1.00 0.00 C ATOM 746 CD2 TYR A 43 71.383 7.788 10.543 1.00 0.00 C ATOM 747 CE1 TYR A 43 69.566 9.173 9.033 1.00 0.00 C ATOM 748 CE2 TYR A 43 70.283 8.342 11.144 1.00 0.00 C ATOM 749 CZ TYR A 43 69.373 9.041 10.380 1.00 0.00 C ATOM 750 OH TYR A 43 68.250 9.592 10.968 1.00 0.00 O ATOM 0 H TYR A 43 71.522 5.071 8.671 1.00 0.00 H new ATOM 0 HA TYR A 43 71.698 7.020 6.708 1.00 0.00 H new ATOM 0 HB2 TYR A 43 73.303 6.704 9.253 1.00 0.00 H new ATOM 0 HB3 TYR A 43 73.440 8.106 8.211 1.00 0.00 H new ATOM 0 HD1 TYR A 43 70.811 8.733 7.388 1.00 0.00 H new ATOM 0 HD2 TYR A 43 72.099 7.242 11.139 1.00 0.00 H new ATOM 0 HE1 TYR A 43 68.850 9.715 8.433 1.00 0.00 H new ATOM 0 HE2 TYR A 43 70.130 8.232 12.207 1.00 0.00 H new ATOM 0 HH TYR A 43 67.900 10.308 10.398 1.00 0.00 H new ATOM 760 N ASP A 44 74.337 5.084 6.934 1.00 0.00 N ATOM 761 CA ASP A 44 75.587 4.695 6.301 1.00 0.00 C ATOM 762 C ASP A 44 75.423 4.632 4.833 1.00 0.00 C ATOM 763 O ASP A 44 76.208 5.187 4.087 1.00 0.00 O ATOM 764 CB ASP A 44 76.054 3.320 6.783 1.00 0.00 C ATOM 765 CG ASP A 44 76.502 3.260 8.237 1.00 0.00 C ATOM 766 OD1 ASP A 44 77.252 4.164 8.682 1.00 0.00 O ATOM 767 OD2 ASP A 44 76.182 2.285 8.941 1.00 0.00 O ATOM 0 H ASP A 44 74.043 4.457 7.683 1.00 0.00 H new ATOM 0 HA ASP A 44 76.329 5.446 6.572 1.00 0.00 H new ATOM 0 HB2 ASP A 44 75.242 2.608 6.640 1.00 0.00 H new ATOM 0 HB3 ASP A 44 76.880 2.993 6.151 1.00 0.00 H new ATOM 772 N PHE A 45 74.363 4.034 4.448 1.00 0.00 N ATOM 773 CA PHE A 45 74.055 3.783 3.094 1.00 0.00 C ATOM 774 C PHE A 45 74.042 5.086 2.249 1.00 0.00 C ATOM 775 O PHE A 45 74.726 5.172 1.224 1.00 0.00 O ATOM 776 CB PHE A 45 72.716 3.135 3.061 1.00 0.00 C ATOM 777 CG PHE A 45 72.557 2.222 1.958 1.00 0.00 C ATOM 778 CD1 PHE A 45 72.971 0.911 2.083 1.00 0.00 C ATOM 779 CD2 PHE A 45 71.976 2.644 0.799 1.00 0.00 C ATOM 780 CE1 PHE A 45 72.786 0.043 1.034 1.00 0.00 C ATOM 781 CE2 PHE A 45 71.804 1.796 -0.235 1.00 0.00 C ATOM 782 CZ PHE A 45 72.199 0.493 -0.125 1.00 0.00 C ATOM 0 H PHE A 45 73.654 3.690 5.096 1.00 0.00 H new ATOM 0 HA PHE A 45 74.819 3.139 2.658 1.00 0.00 H new ATOM 0 HB2 PHE A 45 72.556 2.598 3.996 1.00 0.00 H new ATOM 0 HB3 PHE A 45 71.947 3.906 3.001 1.00 0.00 H new ATOM 0 HD1 PHE A 45 73.436 0.571 2.997 1.00 0.00 H new ATOM 0 HD2 PHE A 45 71.650 3.670 0.708 1.00 0.00 H new ATOM 0 HE1 PHE A 45 73.100 -0.987 1.119 1.00 0.00 H new ATOM 0 HE2 PHE A 45 71.353 2.147 -1.151 1.00 0.00 H new ATOM 0 HZ PHE A 45 72.050 -0.186 -0.951 1.00 0.00 H new ATOM 792 N ALA A 46 73.317 6.105 2.716 1.00 0.00 N ATOM 793 CA ALA A 46 73.219 7.375 1.975 1.00 0.00 C ATOM 794 C ALA A 46 74.385 8.297 2.290 1.00 0.00 C ATOM 795 O ALA A 46 74.640 9.249 1.553 1.00 0.00 O ATOM 796 CB ALA A 46 71.900 8.100 2.242 1.00 0.00 C ATOM 0 H ALA A 46 72.794 6.082 3.591 1.00 0.00 H new ATOM 0 HA ALA A 46 73.254 7.113 0.918 1.00 0.00 H new ATOM 0 HB1 ALA A 46 71.875 9.030 1.674 1.00 0.00 H new ATOM 0 HB2 ALA A 46 71.068 7.466 1.937 1.00 0.00 H new ATOM 0 HB3 ALA A 46 71.816 8.322 3.306 1.00 0.00 H new ATOM 802 N ARG A 47 75.101 8.027 3.380 1.00 0.00 N ATOM 803 CA ARG A 47 76.237 8.857 3.756 1.00 0.00 C ATOM 804 C ARG A 47 77.472 8.445 2.973 1.00 0.00 C ATOM 805 O ARG A 47 78.516 9.104 3.017 1.00 0.00 O ATOM 806 CB ARG A 47 76.467 8.814 5.283 1.00 0.00 C ATOM 807 CG ARG A 47 75.701 9.877 6.096 1.00 0.00 C ATOM 808 CD ARG A 47 74.204 9.880 5.815 1.00 0.00 C ATOM 809 NE ARG A 47 73.474 10.814 6.680 1.00 0.00 N ATOM 810 CZ ARG A 47 72.453 11.591 6.298 1.00 0.00 C ATOM 811 NH1 ARG A 47 72.133 11.693 5.005 1.00 0.00 N ATOM 812 NH2 ARG A 47 71.789 12.306 7.207 1.00 0.00 N ATOM 0 H ARG A 47 74.915 7.247 4.011 1.00 0.00 H new ATOM 0 HA ARG A 47 76.020 9.894 3.500 1.00 0.00 H new ATOM 0 HB2 ARG A 47 76.183 7.827 5.649 1.00 0.00 H new ATOM 0 HB3 ARG A 47 77.533 8.931 5.476 1.00 0.00 H new ATOM 0 HG2 ARG A 47 75.865 9.700 7.159 1.00 0.00 H new ATOM 0 HG3 ARG A 47 76.109 10.862 5.870 1.00 0.00 H new ATOM 0 HD2 ARG A 47 74.033 10.146 4.772 1.00 0.00 H new ATOM 0 HD3 ARG A 47 73.809 8.874 5.956 1.00 0.00 H new ATOM 0 HE ARG A 47 73.769 10.876 7.654 1.00 0.00 H new ATOM 0 HH11 ARG A 47 72.667 11.178 4.305 1.00 0.00 H new ATOM 0 HH12 ARG A 47 71.354 12.286 4.718 1.00 0.00 H new ATOM 0 HH21 ARG A 47 72.060 12.260 8.189 1.00 0.00 H new ATOM 0 HH22 ARG A 47 71.011 12.899 6.920 1.00 0.00 H new ATOM 826 N ARG A 48 77.346 7.345 2.266 1.00 0.00 N ATOM 827 CA ARG A 48 78.358 6.830 1.411 1.00 0.00 C ATOM 828 C ARG A 48 77.823 6.847 -0.029 1.00 0.00 C ATOM 829 O ARG A 48 76.964 7.674 -0.361 1.00 0.00 O ATOM 830 CB ARG A 48 78.666 5.443 1.887 1.00 0.00 C ATOM 831 CG ARG A 48 79.143 5.424 3.322 1.00 0.00 C ATOM 832 CD ARG A 48 79.108 4.047 3.896 1.00 0.00 C ATOM 833 NE ARG A 48 79.419 4.057 5.335 1.00 0.00 N ATOM 834 CZ ARG A 48 79.633 2.975 6.096 1.00 0.00 C ATOM 835 NH1 ARG A 48 79.758 1.786 5.541 1.00 0.00 N ATOM 836 NH2 ARG A 48 79.743 3.099 7.412 1.00 0.00 N ATOM 0 H ARG A 48 76.501 6.774 2.280 1.00 0.00 H new ATOM 0 HA ARG A 48 79.273 7.421 1.430 1.00 0.00 H new ATOM 0 HB2 ARG A 48 77.775 4.823 1.794 1.00 0.00 H new ATOM 0 HB3 ARG A 48 79.430 5.002 1.246 1.00 0.00 H new ATOM 0 HG2 ARG A 48 80.160 5.814 3.373 1.00 0.00 H new ATOM 0 HG3 ARG A 48 78.518 6.085 3.922 1.00 0.00 H new ATOM 0 HD2 ARG A 48 78.122 3.610 3.738 1.00 0.00 H new ATOM 0 HD3 ARG A 48 79.824 3.414 3.372 1.00 0.00 H new ATOM 0 HE ARG A 48 79.477 4.967 5.793 1.00 0.00 H new ATOM 0 HH11 ARG A 48 79.692 1.687 4.528 1.00 0.00 H new ATOM 0 HH12 ARG A 48 79.921 0.965 6.125 1.00 0.00 H new ATOM 0 HH21 ARG A 48 79.665 4.019 7.846 1.00 0.00 H new ATOM 0 HH22 ARG A 48 79.906 2.275 7.990 1.00 0.00 H new ATOM 850 N ASP A 49 78.298 5.963 -0.873 1.00 0.00 N ATOM 851 CA ASP A 49 77.916 5.994 -2.287 1.00 0.00 C ATOM 852 C ASP A 49 77.175 4.733 -2.721 1.00 0.00 C ATOM 853 O ASP A 49 77.059 4.450 -3.920 1.00 0.00 O ATOM 854 CB ASP A 49 79.154 6.199 -3.174 1.00 0.00 C ATOM 855 CG ASP A 49 80.182 5.079 -3.046 1.00 0.00 C ATOM 856 OD1 ASP A 49 81.028 5.131 -2.121 1.00 0.00 O ATOM 857 OD2 ASP A 49 80.170 4.140 -3.865 1.00 0.00 O ATOM 0 H ASP A 49 78.944 5.215 -0.621 1.00 0.00 H new ATOM 0 HA ASP A 49 77.233 6.834 -2.409 1.00 0.00 H new ATOM 0 HB2 ASP A 49 78.838 6.275 -4.214 1.00 0.00 H new ATOM 0 HB3 ASP A 49 79.626 7.147 -2.914 1.00 0.00 H new ATOM 862 N LEU A 50 76.636 4.020 -1.775 1.00 0.00 N ATOM 863 CA LEU A 50 75.976 2.761 -2.049 1.00 0.00 C ATOM 864 C LEU A 50 74.628 2.915 -2.714 1.00 0.00 C ATOM 865 O LEU A 50 73.929 3.931 -2.552 1.00 0.00 O ATOM 866 CB LEU A 50 75.822 1.906 -0.795 1.00 0.00 C ATOM 867 CG LEU A 50 77.098 1.351 -0.162 1.00 0.00 C ATOM 868 CD1 LEU A 50 77.948 2.423 0.482 1.00 0.00 C ATOM 869 CD2 LEU A 50 76.763 0.278 0.826 1.00 0.00 C ATOM 0 H LEU A 50 76.637 4.288 -0.791 1.00 0.00 H new ATOM 0 HA LEU A 50 76.637 2.255 -2.752 1.00 0.00 H new ATOM 0 HB2 LEU A 50 75.304 2.501 -0.043 1.00 0.00 H new ATOM 0 HB3 LEU A 50 75.173 1.065 -1.038 1.00 0.00 H new ATOM 0 HG LEU A 50 77.694 0.925 -0.969 1.00 0.00 H new ATOM 0 HD11 LEU A 50 78.840 1.969 0.914 1.00 0.00 H new ATOM 0 HD12 LEU A 50 78.242 3.155 -0.270 1.00 0.00 H new ATOM 0 HD13 LEU A 50 77.376 2.918 1.267 1.00 0.00 H new ATOM 0 HD21 LEU A 50 77.681 -0.108 1.269 1.00 0.00 H new ATOM 0 HD22 LEU A 50 76.128 0.691 1.610 1.00 0.00 H new ATOM 0 HD23 LEU A 50 76.236 -0.531 0.320 1.00 0.00 H new ATOM 881 N CYS A 51 74.278 1.910 -3.455 1.00 0.00 N ATOM 882 CA CYS A 51 73.019 1.826 -4.121 1.00 0.00 C ATOM 883 C CYS A 51 72.238 0.633 -3.584 1.00 0.00 C ATOM 884 O CYS A 51 72.831 -0.348 -3.104 1.00 0.00 O ATOM 885 CB CYS A 51 73.226 1.740 -5.630 1.00 0.00 C ATOM 886 SG CYS A 51 74.426 0.499 -6.150 1.00 0.00 S ATOM 0 H CYS A 51 74.880 1.102 -3.617 1.00 0.00 H new ATOM 0 HA CYS A 51 72.436 2.726 -3.925 1.00 0.00 H new ATOM 0 HB2 CYS A 51 72.269 1.522 -6.104 1.00 0.00 H new ATOM 0 HB3 CYS A 51 73.548 2.715 -5.996 1.00 0.00 H new ATOM 0 HG CYS A 51 74.524 0.507 -7.446 1.00 0.00 H new ATOM 892 N ILE A 52 70.937 0.712 -3.680 1.00 0.00 N ATOM 893 CA ILE A 52 70.045 -0.259 -3.108 1.00 0.00 C ATOM 894 C ILE A 52 69.906 -1.483 -3.922 1.00 0.00 C ATOM 895 O ILE A 52 69.887 -1.469 -5.160 1.00 0.00 O ATOM 896 CB ILE A 52 68.679 0.366 -2.777 1.00 0.00 C ATOM 897 CG1 ILE A 52 68.891 1.215 -1.585 1.00 0.00 C ATOM 898 CG2 ILE A 52 67.552 -0.660 -2.525 1.00 0.00 C ATOM 899 CD1 ILE A 52 67.684 1.751 -1.040 1.00 0.00 C ATOM 0 H ILE A 52 70.459 1.469 -4.168 1.00 0.00 H new ATOM 0 HA ILE A 52 70.505 -0.581 -2.174 1.00 0.00 H new ATOM 0 HB ILE A 52 68.333 0.934 -3.640 1.00 0.00 H new ATOM 0 HG12 ILE A 52 69.397 0.629 -0.818 1.00 0.00 H new ATOM 0 HG13 ILE A 52 69.557 2.037 -1.849 1.00 0.00 H new ATOM 0 HG21 ILE A 52 66.625 -0.134 -2.299 1.00 0.00 H new ATOM 0 HG22 ILE A 52 67.413 -1.274 -3.415 1.00 0.00 H new ATOM 0 HG23 ILE A 52 67.822 -1.297 -1.683 1.00 0.00 H new ATOM 0 HD11 ILE A 52 67.918 2.363 -0.169 1.00 0.00 H new ATOM 0 HD12 ILE A 52 67.187 2.365 -1.791 1.00 0.00 H new ATOM 0 HD13 ILE A 52 67.025 0.935 -0.744 1.00 0.00 H new ATOM 911 N VAL A 53 69.783 -2.514 -3.195 1.00 0.00 N ATOM 912 CA VAL A 53 69.742 -3.828 -3.632 1.00 0.00 C ATOM 913 C VAL A 53 68.397 -4.427 -3.313 1.00 0.00 C ATOM 914 O VAL A 53 67.994 -4.550 -2.158 1.00 0.00 O ATOM 915 CB VAL A 53 70.863 -4.612 -2.939 1.00 0.00 C ATOM 916 CG1 VAL A 53 72.150 -4.417 -3.699 1.00 0.00 C ATOM 917 CG2 VAL A 53 71.044 -4.077 -1.511 1.00 0.00 C ATOM 0 H VAL A 53 69.701 -2.444 -2.181 1.00 0.00 H new ATOM 0 HA VAL A 53 69.888 -3.872 -4.711 1.00 0.00 H new ATOM 0 HB VAL A 53 70.605 -5.671 -2.911 1.00 0.00 H new ATOM 0 HG11 VAL A 53 72.950 -4.973 -3.209 1.00 0.00 H new ATOM 0 HG12 VAL A 53 72.028 -4.780 -4.720 1.00 0.00 H new ATOM 0 HG13 VAL A 53 72.404 -3.357 -3.718 1.00 0.00 H new ATOM 0 HG21 VAL A 53 71.840 -4.631 -1.013 1.00 0.00 H new ATOM 0 HG22 VAL A 53 71.306 -3.020 -1.549 1.00 0.00 H new ATOM 0 HG23 VAL A 53 70.114 -4.200 -0.956 1.00 0.00 H new ATOM 927 N TYR A 54 67.683 -4.724 -4.316 1.00 0.00 N ATOM 928 CA TYR A 54 66.442 -5.344 -4.162 1.00 0.00 C ATOM 929 C TYR A 54 66.640 -6.780 -4.275 1.00 0.00 C ATOM 930 O TYR A 54 67.149 -7.283 -5.285 1.00 0.00 O ATOM 931 CB TYR A 54 65.439 -4.854 -5.196 1.00 0.00 C ATOM 932 CG TYR A 54 65.177 -3.396 -5.070 1.00 0.00 C ATOM 933 CD1 TYR A 54 66.100 -2.471 -5.514 1.00 0.00 C ATOM 934 CD2 TYR A 54 64.021 -2.935 -4.491 1.00 0.00 C ATOM 935 CE1 TYR A 54 65.875 -1.141 -5.378 1.00 0.00 C ATOM 936 CE2 TYR A 54 63.793 -1.613 -4.360 1.00 0.00 C ATOM 937 CZ TYR A 54 64.719 -0.717 -4.801 1.00 0.00 C ATOM 938 OH TYR A 54 64.497 0.610 -4.646 1.00 0.00 O ATOM 0 H TYR A 54 67.949 -4.540 -5.283 1.00 0.00 H new ATOM 0 HA TYR A 54 66.029 -5.095 -3.184 1.00 0.00 H new ATOM 0 HB2 TYR A 54 65.815 -5.070 -6.196 1.00 0.00 H new ATOM 0 HB3 TYR A 54 64.504 -5.402 -5.082 1.00 0.00 H new ATOM 0 HD1 TYR A 54 67.015 -2.812 -5.976 1.00 0.00 H new ATOM 0 HD2 TYR A 54 63.285 -3.641 -4.136 1.00 0.00 H new ATOM 0 HE1 TYR A 54 66.606 -0.426 -5.724 1.00 0.00 H new ATOM 0 HE2 TYR A 54 62.877 -1.265 -3.906 1.00 0.00 H new ATOM 0 HH TYR A 54 64.624 1.065 -5.504 1.00 0.00 H new ATOM 948 N ARG A 55 66.295 -7.442 -3.244 1.00 0.00 N ATOM 949 CA ARG A 55 66.410 -8.875 -3.261 1.00 0.00 C ATOM 950 C ARG A 55 65.079 -9.305 -3.820 1.00 0.00 C ATOM 951 O ARG A 55 64.032 -8.972 -3.208 1.00 0.00 O ATOM 952 CB ARG A 55 66.591 -9.479 -1.857 1.00 0.00 C ATOM 953 CG ARG A 55 67.695 -10.581 -1.726 1.00 0.00 C ATOM 954 CD ARG A 55 67.374 -11.843 -2.490 1.00 0.00 C ATOM 955 NE ARG A 55 66.123 -12.480 -2.052 1.00 0.00 N ATOM 956 CZ ARG A 55 65.826 -13.768 -2.258 1.00 0.00 C ATOM 957 NH1 ARG A 55 66.764 -14.600 -2.702 1.00 0.00 N ATOM 958 NH2 ARG A 55 64.610 -14.228 -1.965 1.00 0.00 N ATOM 0 H ARG A 55 65.933 -7.039 -2.380 1.00 0.00 H new ATOM 0 HA ARG A 55 67.280 -9.203 -3.830 1.00 0.00 H new ATOM 0 HB2 ARG A 55 66.826 -8.672 -1.163 1.00 0.00 H new ATOM 0 HB3 ARG A 55 65.639 -9.906 -1.540 1.00 0.00 H new ATOM 0 HG2 ARG A 55 68.643 -10.180 -2.084 1.00 0.00 H new ATOM 0 HG3 ARG A 55 67.830 -10.827 -0.673 1.00 0.00 H new ATOM 0 HD2 ARG A 55 67.303 -11.609 -3.552 1.00 0.00 H new ATOM 0 HD3 ARG A 55 68.195 -12.550 -2.373 1.00 0.00 H new ATOM 0 HE ARG A 55 65.439 -11.904 -1.561 1.00 0.00 H new ATOM 0 HH11 ARG A 55 67.707 -14.255 -2.884 1.00 0.00 H new ATOM 0 HH12 ARG A 55 66.541 -15.583 -2.860 1.00 0.00 H new ATOM 0 HH21 ARG A 55 63.905 -13.598 -1.583 1.00 0.00 H new ATOM 0 HH22 ARG A 55 64.385 -15.210 -2.123 1.00 0.00 H new ATOM 972 N ASP A 56 65.087 -9.910 -4.991 1.00 0.00 N ATOM 973 CA ASP A 56 63.870 -10.299 -5.747 1.00 0.00 C ATOM 974 C ASP A 56 63.157 -9.051 -6.299 1.00 0.00 C ATOM 975 O ASP A 56 63.073 -8.859 -7.511 1.00 0.00 O ATOM 976 CB ASP A 56 62.890 -11.161 -4.925 1.00 0.00 C ATOM 977 CG ASP A 56 61.734 -11.685 -5.763 1.00 0.00 C ATOM 978 OD1 ASP A 56 60.688 -10.998 -5.877 1.00 0.00 O ATOM 979 OD2 ASP A 56 61.860 -12.800 -6.321 1.00 0.00 O ATOM 0 H ASP A 56 65.951 -10.159 -5.472 1.00 0.00 H new ATOM 0 HA ASP A 56 64.208 -10.922 -6.576 1.00 0.00 H new ATOM 0 HB2 ASP A 56 63.429 -12.002 -4.488 1.00 0.00 H new ATOM 0 HB3 ASP A 56 62.497 -10.570 -4.098 1.00 0.00 H new ATOM 984 N GLY A 57 62.658 -8.217 -5.413 1.00 0.00 N ATOM 985 CA GLY A 57 62.032 -6.984 -5.814 1.00 0.00 C ATOM 986 C GLY A 57 61.608 -6.143 -4.640 1.00 0.00 C ATOM 987 O GLY A 57 60.659 -5.378 -4.725 1.00 0.00 O ATOM 0 H GLY A 57 62.676 -8.375 -4.405 1.00 0.00 H new ATOM 0 HA2 GLY A 57 62.724 -6.414 -6.434 1.00 0.00 H new ATOM 0 HA3 GLY A 57 61.161 -7.206 -6.431 1.00 0.00 H new ATOM 991 N ASN A 58 62.328 -6.256 -3.554 1.00 0.00 N ATOM 992 CA ASN A 58 61.982 -5.529 -2.332 1.00 0.00 C ATOM 993 C ASN A 58 63.187 -4.745 -1.947 1.00 0.00 C ATOM 994 O ASN A 58 64.291 -5.218 -2.172 1.00 0.00 O ATOM 995 CB ASN A 58 61.694 -6.505 -1.205 1.00 0.00 C ATOM 996 CG ASN A 58 60.807 -7.659 -1.571 1.00 0.00 C ATOM 997 OD1 ASN A 58 59.590 -7.595 -1.438 1.00 0.00 O ATOM 998 ND2 ASN A 58 61.427 -8.731 -2.058 1.00 0.00 N ATOM 0 H ASN A 58 63.160 -6.841 -3.478 1.00 0.00 H new ATOM 0 HA ASN A 58 61.106 -4.902 -2.502 1.00 0.00 H new ATOM 0 HB2 ASN A 58 62.641 -6.898 -0.835 1.00 0.00 H new ATOM 0 HB3 ASN A 58 61.232 -5.959 -0.382 1.00 0.00 H new ATOM 0 HD21 ASN A 58 60.886 -9.549 -2.340 1.00 0.00 H new ATOM 0 HD22 ASN A 58 62.443 -8.735 -2.149 1.00 0.00 H new ATOM 1005 N PRO A 59 63.035 -3.549 -1.384 1.00 0.00 N ATOM 1006 CA PRO A 59 64.158 -2.716 -1.082 1.00 0.00 C ATOM 1007 C PRO A 59 64.894 -3.049 0.206 1.00 0.00 C ATOM 1008 O PRO A 59 64.384 -3.021 1.442 1.00 0.00 O ATOM 1009 CB PRO A 59 63.611 -1.297 -1.080 1.00 0.00 C ATOM 1010 CG PRO A 59 62.141 -1.434 -1.347 1.00 0.00 C ATOM 1011 CD PRO A 59 61.797 -2.870 -1.050 1.00 0.00 C ATOM 0 HA PRO A 59 64.935 -2.871 -1.831 1.00 0.00 H new ATOM 0 HB2 PRO A 59 63.792 -0.808 -0.123 1.00 0.00 H new ATOM 0 HB3 PRO A 59 64.094 -0.689 -1.845 1.00 0.00 H new ATOM 0 HG2 PRO A 59 61.565 -0.756 -0.717 1.00 0.00 H new ATOM 0 HG3 PRO A 59 61.907 -1.183 -2.382 1.00 0.00 H new ATOM 0 HD2 PRO A 59 61.520 -3.016 -0.006 1.00 0.00 H new ATOM 0 HD3 PRO A 59 60.961 -3.223 -1.654 1.00 0.00 H new ATOM 1019 N TYR A 60 66.078 -3.330 -0.003 1.00 0.00 N ATOM 1020 CA TYR A 60 66.828 -3.610 1.030 1.00 0.00 C ATOM 1021 C TYR A 60 68.077 -2.884 0.882 1.00 0.00 C ATOM 1022 O TYR A 60 68.520 -2.531 -0.220 1.00 0.00 O ATOM 1023 CB TYR A 60 67.063 -5.084 1.220 1.00 0.00 C ATOM 1024 CG TYR A 60 65.924 -6.020 1.089 1.00 0.00 C ATOM 1025 CD1 TYR A 60 65.122 -6.251 2.119 1.00 0.00 C ATOM 1026 CD2 TYR A 60 65.722 -6.713 -0.052 1.00 0.00 C ATOM 1027 CE1 TYR A 60 64.100 -7.182 2.048 1.00 0.00 C ATOM 1028 CE2 TYR A 60 64.704 -7.625 -0.159 1.00 0.00 C ATOM 1029 CZ TYR A 60 63.903 -7.861 0.899 1.00 0.00 C ATOM 1030 OH TYR A 60 62.912 -8.815 0.810 1.00 0.00 O ATOM 0 H TYR A 60 66.534 -3.365 -0.915 1.00 0.00 H new ATOM 0 HA TYR A 60 66.306 -3.297 1.934 1.00 0.00 H new ATOM 0 HB2 TYR A 60 67.823 -5.390 0.502 1.00 0.00 H new ATOM 0 HB3 TYR A 60 67.489 -5.223 2.214 1.00 0.00 H new ATOM 0 HD1 TYR A 60 65.270 -5.699 3.036 1.00 0.00 H new ATOM 0 HD2 TYR A 60 66.375 -6.546 -0.896 1.00 0.00 H new ATOM 0 HE1 TYR A 60 63.467 -7.363 2.904 1.00 0.00 H new ATOM 0 HE2 TYR A 60 64.544 -8.153 -1.088 1.00 0.00 H new ATOM 0 HH TYR A 60 62.175 -8.578 1.410 1.00 0.00 H new ATOM 1040 N ALA A 61 68.574 -2.607 1.945 1.00 0.00 N ATOM 1041 CA ALA A 61 69.753 -1.987 2.100 1.00 0.00 C ATOM 1042 C ALA A 61 70.798 -3.063 2.275 1.00 0.00 C ATOM 1043 O ALA A 61 70.497 -4.267 2.227 1.00 0.00 O ATOM 1044 CB ALA A 61 69.639 -1.196 3.334 1.00 0.00 C ATOM 0 H ALA A 61 68.123 -2.829 2.832 1.00 0.00 H new ATOM 0 HA ALA A 61 70.019 -1.348 1.258 1.00 0.00 H new ATOM 0 HB1 ALA A 61 70.574 -0.666 3.514 1.00 0.00 H new ATOM 0 HB2 ALA A 61 68.827 -0.476 3.231 1.00 0.00 H new ATOM 0 HB3 ALA A 61 69.431 -1.859 4.173 1.00 0.00 H new ATOM 1050 N VAL A 62 71.967 -2.664 2.486 1.00 0.00 N ATOM 1051 CA VAL A 62 73.026 -3.551 2.747 1.00 0.00 C ATOM 1052 C VAL A 62 73.401 -3.310 4.190 1.00 0.00 C ATOM 1053 O VAL A 62 73.815 -2.202 4.537 1.00 0.00 O ATOM 1054 CB VAL A 62 74.200 -3.270 1.763 1.00 0.00 C ATOM 1055 CG1 VAL A 62 75.453 -3.976 2.146 1.00 0.00 C ATOM 1056 CG2 VAL A 62 73.805 -3.616 0.336 1.00 0.00 C ATOM 0 H VAL A 62 72.237 -1.680 2.485 1.00 0.00 H new ATOM 0 HA VAL A 62 72.758 -4.597 2.598 1.00 0.00 H new ATOM 0 HB VAL A 62 74.408 -2.202 1.823 1.00 0.00 H new ATOM 0 HG11 VAL A 62 76.237 -3.743 1.425 1.00 0.00 H new ATOM 0 HG12 VAL A 62 75.765 -3.651 3.139 1.00 0.00 H new ATOM 0 HG13 VAL A 62 75.276 -5.052 2.155 1.00 0.00 H new ATOM 0 HG21 VAL A 62 74.641 -3.411 -0.333 1.00 0.00 H new ATOM 0 HG22 VAL A 62 73.543 -4.672 0.277 1.00 0.00 H new ATOM 0 HG23 VAL A 62 72.947 -3.013 0.039 1.00 0.00 H new ATOM 1066 N CYS A 63 73.131 -4.299 5.050 1.00 0.00 N ATOM 1067 CA CYS A 63 73.385 -4.147 6.475 1.00 0.00 C ATOM 1068 C CYS A 63 74.892 -3.961 6.781 1.00 0.00 C ATOM 1069 O CYS A 63 75.736 -4.174 5.917 1.00 0.00 O ATOM 1070 CB CYS A 63 72.848 -5.358 7.216 1.00 0.00 C ATOM 1071 SG CYS A 63 73.969 -6.781 7.221 1.00 0.00 S ATOM 0 H CYS A 63 72.741 -5.202 4.781 1.00 0.00 H new ATOM 0 HA CYS A 63 72.873 -3.246 6.813 1.00 0.00 H new ATOM 0 HB2 CYS A 63 72.634 -5.074 8.246 1.00 0.00 H new ATOM 0 HB3 CYS A 63 71.902 -5.656 6.765 1.00 0.00 H new ATOM 0 HG CYS A 63 75.050 -6.484 6.563 1.00 0.00 H new ATOM 1076 N ASP A 64 75.206 -3.631 8.038 1.00 0.00 N ATOM 1077 CA ASP A 64 76.595 -3.386 8.500 1.00 0.00 C ATOM 1078 C ASP A 64 77.510 -4.564 8.230 1.00 0.00 C ATOM 1079 O ASP A 64 78.670 -4.387 7.829 1.00 0.00 O ATOM 1080 CB ASP A 64 76.619 -3.084 9.981 1.00 0.00 C ATOM 1081 CG ASP A 64 77.999 -2.770 10.503 1.00 0.00 C ATOM 1082 OD1 ASP A 64 78.481 -1.643 10.302 1.00 0.00 O ATOM 1083 OD2 ASP A 64 78.635 -3.654 11.146 1.00 0.00 O ATOM 0 H ASP A 64 74.508 -3.523 8.774 1.00 0.00 H new ATOM 0 HA ASP A 64 76.960 -2.529 7.934 1.00 0.00 H new ATOM 0 HB2 ASP A 64 75.961 -2.239 10.183 1.00 0.00 H new ATOM 0 HB3 ASP A 64 76.218 -3.939 10.526 1.00 0.00 H new ATOM 1088 N LYS A 65 76.993 -5.756 8.467 1.00 0.00 N ATOM 1089 CA LYS A 65 77.709 -6.999 8.193 1.00 0.00 C ATOM 1090 C LYS A 65 78.141 -7.010 6.740 1.00 0.00 C ATOM 1091 O LYS A 65 79.308 -7.183 6.416 1.00 0.00 O ATOM 1092 CB LYS A 65 76.774 -8.188 8.391 1.00 0.00 C ATOM 1093 CG LYS A 65 76.250 -8.408 9.789 1.00 0.00 C ATOM 1094 CD LYS A 65 75.114 -9.424 9.761 1.00 0.00 C ATOM 1095 CE LYS A 65 75.551 -10.792 9.243 1.00 0.00 C ATOM 1096 NZ LYS A 65 74.393 -11.693 9.027 1.00 0.00 N ATOM 0 H LYS A 65 76.061 -5.895 8.857 1.00 0.00 H new ATOM 0 HA LYS A 65 78.565 -7.066 8.864 1.00 0.00 H new ATOM 0 HB2 LYS A 65 75.922 -8.067 7.723 1.00 0.00 H new ATOM 0 HB3 LYS A 65 77.299 -9.090 8.078 1.00 0.00 H new ATOM 0 HG2 LYS A 65 77.052 -8.763 10.436 1.00 0.00 H new ATOM 0 HG3 LYS A 65 75.897 -7.465 10.207 1.00 0.00 H new ATOM 0 HD2 LYS A 65 74.708 -9.535 10.766 1.00 0.00 H new ATOM 0 HD3 LYS A 65 74.309 -9.044 9.132 1.00 0.00 H new ATOM 0 HE2 LYS A 65 76.096 -10.669 8.307 1.00 0.00 H new ATOM 0 HE3 LYS A 65 76.239 -11.248 9.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 74.726 -12.676 8.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 73.732 -11.606 9.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 73.908 -11.429 8.146 1.00 0.00 H new