USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=14 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= 0.624 K(o=0.46,f=-0.16) USER MOD Set 1.2: A 60 TYR OH : rot 30:sc= -0.163 USER MOD Set 2.1: A 30 CYS SG : rot -163:sc= 1.73 USER MOD Set 2.2: A 33 CYS SG : rot 137:sc= 0.882 USER MOD Set 2.3: A 35 GLN :FLIP amide:sc= -0.0844 F(o=0.46!,f=3) USER MOD Set 2.4: A 63 CYS SG : rot 3:sc= 0.479 USER MOD Set 3.1: A 24 HIS : no HD1:sc= -1.05 K(o=-0.2,f=-6!) USER MOD Set 3.2: A 43 TYR OH : rot -5:sc= 0.85 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -2.72! C(o=-2.7!,f=-2.9!) USER MOD Single : A 16 CYS SG : rot 71:sc= 0.79 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN :FLIP amide:sc= -0.189 F(o=-3.1!,f=-0.19) USER MOD Single : A 21 THR OG1 : rot 159:sc= 0.169 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0.415 (180deg=0.415) USER MOD Single : A 36 GLN : amide:sc= -0.801 X(o=-0.8,f=-0.9) USER MOD Single : A 51 CYS SG : rot 21:sc= 0.0507 USER MOD Single : A 54 TYR OH : rot 49:sc= 0.946 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 156 N PRO A 9 63.772 2.906 -6.751 1.00 0.00 N ATOM 157 CA PRO A 9 65.026 3.484 -7.259 1.00 0.00 C ATOM 158 C PRO A 9 66.192 2.543 -7.012 1.00 0.00 C ATOM 159 O PRO A 9 66.030 1.331 -6.964 1.00 0.00 O ATOM 160 CB PRO A 9 65.227 4.703 -6.363 1.00 0.00 C ATOM 161 CG PRO A 9 64.546 4.380 -5.102 1.00 0.00 C ATOM 162 CD PRO A 9 63.466 3.386 -5.398 1.00 0.00 C ATOM 0 HA PRO A 9 64.980 3.693 -8.328 1.00 0.00 H new ATOM 0 HB2 PRO A 9 66.287 4.898 -6.198 1.00 0.00 H new ATOM 0 HB3 PRO A 9 64.805 5.599 -6.819 1.00 0.00 H new ATOM 0 HG2 PRO A 9 65.254 3.970 -4.381 1.00 0.00 H new ATOM 0 HG3 PRO A 9 64.123 5.280 -4.656 1.00 0.00 H new ATOM 0 HD2 PRO A 9 63.469 2.569 -4.676 1.00 0.00 H new ATOM 0 HD3 PRO A 9 62.479 3.847 -5.354 1.00 0.00 H new ATOM 170 N ARG A 10 67.365 3.104 -6.922 1.00 0.00 N ATOM 171 CA ARG A 10 68.520 2.418 -6.473 1.00 0.00 C ATOM 172 C ARG A 10 69.217 3.219 -5.412 1.00 0.00 C ATOM 173 O ARG A 10 70.209 2.769 -4.856 1.00 0.00 O ATOM 174 CB ARG A 10 69.458 2.117 -7.613 1.00 0.00 C ATOM 175 CG ARG A 10 69.014 0.966 -8.473 1.00 0.00 C ATOM 176 CD ARG A 10 69.056 -0.354 -7.717 1.00 0.00 C ATOM 177 NE ARG A 10 68.492 -1.466 -8.492 1.00 0.00 N ATOM 178 CZ ARG A 10 68.752 -2.766 -8.273 1.00 0.00 C ATOM 179 NH1 ARG A 10 69.517 -3.133 -7.242 1.00 0.00 N ATOM 180 NH2 ARG A 10 68.197 -3.697 -9.042 1.00 0.00 N ATOM 0 H ARG A 10 67.537 4.079 -7.168 1.00 0.00 H new ATOM 0 HA ARG A 10 68.204 1.466 -6.046 1.00 0.00 H new ATOM 0 HB2 ARG A 10 69.557 3.007 -8.235 1.00 0.00 H new ATOM 0 HB3 ARG A 10 70.447 1.898 -7.210 1.00 0.00 H new ATOM 0 HG2 ARG A 10 68.000 1.149 -8.829 1.00 0.00 H new ATOM 0 HG3 ARG A 10 69.654 0.901 -9.353 1.00 0.00 H new ATOM 0 HD2 ARG A 10 70.088 -0.586 -7.455 1.00 0.00 H new ATOM 0 HD3 ARG A 10 68.505 -0.251 -6.782 1.00 0.00 H new ATOM 0 HE ARG A 10 67.855 -1.234 -9.254 1.00 0.00 H new ATOM 0 HH11 ARG A 10 69.906 -2.426 -6.618 1.00 0.00 H new ATOM 0 HH12 ARG A 10 69.713 -4.121 -7.078 1.00 0.00 H new ATOM 0 HH21 ARG A 10 67.572 -3.426 -9.801 1.00 0.00 H new ATOM 0 HH22 ARG A 10 68.396 -4.683 -8.873 1.00 0.00 H new ATOM 194 N LYS A 11 68.709 4.407 -5.116 1.00 0.00 N ATOM 195 CA LYS A 11 69.317 5.202 -4.107 1.00 0.00 C ATOM 196 C LYS A 11 68.406 5.341 -2.917 1.00 0.00 C ATOM 197 O LYS A 11 67.190 5.508 -3.068 1.00 0.00 O ATOM 198 CB LYS A 11 69.706 6.558 -4.629 1.00 0.00 C ATOM 199 CG LYS A 11 70.588 6.503 -5.868 1.00 0.00 C ATOM 200 CD LYS A 11 71.241 7.832 -6.098 1.00 0.00 C ATOM 201 CE LYS A 11 72.282 7.803 -7.226 1.00 0.00 C ATOM 202 NZ LYS A 11 71.712 7.461 -8.548 1.00 0.00 N ATOM 0 H LYS A 11 67.890 4.820 -5.563 1.00 0.00 H new ATOM 0 HA LYS A 11 70.228 4.691 -3.794 1.00 0.00 H new ATOM 0 HB2 LYS A 11 68.802 7.122 -4.861 1.00 0.00 H new ATOM 0 HB3 LYS A 11 70.230 7.104 -3.844 1.00 0.00 H new ATOM 0 HG2 LYS A 11 71.349 5.732 -5.748 1.00 0.00 H new ATOM 0 HG3 LYS A 11 69.990 6.228 -6.737 1.00 0.00 H new ATOM 0 HD2 LYS A 11 70.475 8.570 -6.337 1.00 0.00 H new ATOM 0 HD3 LYS A 11 71.722 8.159 -5.176 1.00 0.00 H new ATOM 0 HE2 LYS A 11 72.765 8.778 -7.289 1.00 0.00 H new ATOM 0 HE3 LYS A 11 73.057 7.079 -6.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 72.468 7.459 -9.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 71.275 6.518 -8.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 70.992 8.165 -8.808 1.00 0.00 H new ATOM 216 N LEU A 12 68.991 5.285 -1.753 1.00 0.00 N ATOM 217 CA LEU A 12 68.291 5.364 -0.489 1.00 0.00 C ATOM 218 C LEU A 12 67.450 6.658 -0.291 1.00 0.00 C ATOM 219 O LEU A 12 66.258 6.560 0.023 1.00 0.00 O ATOM 220 CB LEU A 12 69.271 5.170 0.661 1.00 0.00 C ATOM 221 CG LEU A 12 68.711 5.403 2.049 1.00 0.00 C ATOM 222 CD1 LEU A 12 67.611 4.433 2.351 1.00 0.00 C ATOM 223 CD2 LEU A 12 69.777 5.257 3.065 1.00 0.00 C ATOM 0 H LEU A 12 70.000 5.180 -1.648 1.00 0.00 H new ATOM 0 HA LEU A 12 67.561 4.555 -0.500 1.00 0.00 H new ATOM 0 HB2 LEU A 12 69.662 4.154 0.613 1.00 0.00 H new ATOM 0 HB3 LEU A 12 70.115 5.844 0.512 1.00 0.00 H new ATOM 0 HG LEU A 12 68.311 6.416 2.081 1.00 0.00 H new ATOM 0 HD11 LEU A 12 67.225 4.621 3.353 1.00 0.00 H new ATOM 0 HD12 LEU A 12 66.808 4.556 1.624 1.00 0.00 H new ATOM 0 HD13 LEU A 12 67.998 3.415 2.296 1.00 0.00 H new ATOM 0 HD21 LEU A 12 69.360 5.427 4.057 1.00 0.00 H new ATOM 0 HD22 LEU A 12 70.193 4.251 3.014 1.00 0.00 H new ATOM 0 HD23 LEU A 12 70.565 5.985 2.873 1.00 0.00 H new ATOM 235 N PRO A 13 68.020 7.887 -0.482 1.00 0.00 N ATOM 236 CA PRO A 13 67.274 9.133 -0.226 1.00 0.00 C ATOM 237 C PRO A 13 66.097 9.271 -1.193 1.00 0.00 C ATOM 238 O PRO A 13 65.024 9.797 -0.849 1.00 0.00 O ATOM 239 CB PRO A 13 68.336 10.222 -0.434 1.00 0.00 C ATOM 240 CG PRO A 13 69.313 9.620 -1.383 1.00 0.00 C ATOM 241 CD PRO A 13 69.390 8.175 -0.997 1.00 0.00 C ATOM 0 HA PRO A 13 66.823 9.181 0.765 1.00 0.00 H new ATOM 0 HB2 PRO A 13 67.896 11.132 -0.843 1.00 0.00 H new ATOM 0 HB3 PRO A 13 68.814 10.494 0.507 1.00 0.00 H new ATOM 0 HG2 PRO A 13 68.983 9.735 -2.415 1.00 0.00 H new ATOM 0 HG3 PRO A 13 70.288 10.102 -1.304 1.00 0.00 H new ATOM 0 HD2 PRO A 13 69.641 7.543 -1.849 1.00 0.00 H new ATOM 0 HD3 PRO A 13 70.151 8.001 -0.236 1.00 0.00 H new ATOM 249 N GLN A 14 66.310 8.772 -2.386 1.00 0.00 N ATOM 250 CA GLN A 14 65.312 8.750 -3.409 1.00 0.00 C ATOM 251 C GLN A 14 64.192 7.785 -3.050 1.00 0.00 C ATOM 252 O GLN A 14 63.033 8.114 -3.200 1.00 0.00 O ATOM 253 CB GLN A 14 65.921 8.385 -4.744 1.00 0.00 C ATOM 254 CG GLN A 14 66.935 9.392 -5.260 1.00 0.00 C ATOM 255 CD GLN A 14 67.459 9.051 -6.644 1.00 0.00 C ATOM 256 OE1 GLN A 14 68.589 9.367 -6.988 1.00 0.00 O ATOM 257 NE2 GLN A 14 66.657 8.404 -7.437 1.00 0.00 N ATOM 0 H GLN A 14 67.200 8.364 -2.671 1.00 0.00 H new ATOM 0 HA GLN A 14 64.888 9.751 -3.489 1.00 0.00 H new ATOM 0 HB2 GLN A 14 66.404 7.412 -4.657 1.00 0.00 H new ATOM 0 HB3 GLN A 14 65.123 8.280 -5.479 1.00 0.00 H new ATOM 0 HG2 GLN A 14 66.477 10.381 -5.285 1.00 0.00 H new ATOM 0 HG3 GLN A 14 67.772 9.446 -4.564 1.00 0.00 H new ATOM 0 HE21 GLN A 14 65.720 8.154 -7.121 1.00 0.00 H new ATOM 0 HE22 GLN A 14 66.965 8.146 -8.375 1.00 0.00 H new ATOM 266 N LEU A 15 64.545 6.611 -2.533 1.00 0.00 N ATOM 267 CA LEU A 15 63.569 5.626 -2.130 1.00 0.00 C ATOM 268 C LEU A 15 62.696 6.166 -1.040 1.00 0.00 C ATOM 269 O LEU A 15 61.499 5.936 -1.018 1.00 0.00 O ATOM 270 CB LEU A 15 64.272 4.404 -1.630 1.00 0.00 C ATOM 271 CG LEU A 15 63.390 3.313 -1.088 1.00 0.00 C ATOM 272 CD1 LEU A 15 62.439 2.779 -2.151 1.00 0.00 C ATOM 273 CD2 LEU A 15 64.247 2.232 -0.588 1.00 0.00 C ATOM 0 H LEU A 15 65.513 6.325 -2.386 1.00 0.00 H new ATOM 0 HA LEU A 15 62.950 5.377 -2.992 1.00 0.00 H new ATOM 0 HB2 LEU A 15 64.867 3.992 -2.445 1.00 0.00 H new ATOM 0 HB3 LEU A 15 64.968 4.704 -0.847 1.00 0.00 H new ATOM 0 HG LEU A 15 62.777 3.719 -0.283 1.00 0.00 H new ATOM 0 HD11 LEU A 15 61.818 1.993 -1.722 1.00 0.00 H new ATOM 0 HD12 LEU A 15 61.803 3.588 -2.510 1.00 0.00 H new ATOM 0 HD13 LEU A 15 63.014 2.374 -2.983 1.00 0.00 H new ATOM 0 HD21 LEU A 15 63.626 1.430 -0.190 1.00 0.00 H new ATOM 0 HD22 LEU A 15 64.859 1.846 -1.403 1.00 0.00 H new ATOM 0 HD23 LEU A 15 64.894 2.616 0.201 1.00 0.00 H new ATOM 285 N CYS A 16 63.303 6.888 -0.149 1.00 0.00 N ATOM 286 CA CYS A 16 62.589 7.510 0.938 1.00 0.00 C ATOM 287 C CYS A 16 61.467 8.415 0.393 1.00 0.00 C ATOM 288 O CYS A 16 60.387 8.477 0.961 1.00 0.00 O ATOM 289 CB CYS A 16 63.559 8.296 1.812 1.00 0.00 C ATOM 290 SG CYS A 16 64.843 7.290 2.585 1.00 0.00 S ATOM 0 H CYS A 16 64.307 7.066 -0.149 1.00 0.00 H new ATOM 0 HA CYS A 16 62.125 6.738 1.552 1.00 0.00 H new ATOM 0 HB2 CYS A 16 64.034 9.067 1.205 1.00 0.00 H new ATOM 0 HB3 CYS A 16 62.995 8.807 2.592 1.00 0.00 H new ATOM 0 HG CYS A 16 65.685 6.890 1.679 1.00 0.00 H new ATOM 296 N THR A 17 61.731 9.047 -0.737 1.00 0.00 N ATOM 297 CA THR A 17 60.760 9.856 -1.437 1.00 0.00 C ATOM 298 C THR A 17 59.543 9.005 -1.857 1.00 0.00 C ATOM 299 O THR A 17 58.390 9.408 -1.633 1.00 0.00 O ATOM 300 CB THR A 17 61.413 10.512 -2.658 1.00 0.00 C ATOM 301 OG1 THR A 17 62.416 11.455 -2.228 1.00 0.00 O ATOM 302 CG2 THR A 17 60.397 11.172 -3.571 1.00 0.00 C ATOM 0 H THR A 17 62.640 9.009 -1.197 1.00 0.00 H new ATOM 0 HA THR A 17 60.405 10.639 -0.767 1.00 0.00 H new ATOM 0 HB THR A 17 61.889 9.726 -3.244 1.00 0.00 H new ATOM 0 HG1 THR A 17 62.832 11.871 -3.012 1.00 0.00 H new ATOM 0 HG21 THR A 17 60.910 11.622 -4.421 1.00 0.00 H new ATOM 0 HG22 THR A 17 59.689 10.424 -3.929 1.00 0.00 H new ATOM 0 HG23 THR A 17 59.861 11.945 -3.020 1.00 0.00 H new ATOM 310 N GLU A 18 59.807 7.836 -2.446 1.00 0.00 N ATOM 311 CA GLU A 18 58.798 6.877 -2.792 1.00 0.00 C ATOM 312 C GLU A 18 57.922 6.511 -1.600 1.00 0.00 C ATOM 313 O GLU A 18 56.691 6.529 -1.678 1.00 0.00 O ATOM 314 CB GLU A 18 59.468 5.658 -3.341 1.00 0.00 C ATOM 315 CG GLU A 18 59.807 5.757 -4.799 1.00 0.00 C ATOM 316 CD GLU A 18 60.799 6.822 -5.209 1.00 0.00 C ATOM 317 OE1 GLU A 18 60.409 8.005 -5.312 1.00 0.00 O ATOM 318 OE2 GLU A 18 61.945 6.482 -5.542 1.00 0.00 O ATOM 0 H GLU A 18 60.751 7.540 -2.693 1.00 0.00 H new ATOM 0 HA GLU A 18 58.140 7.318 -3.541 1.00 0.00 H new ATOM 0 HB2 GLU A 18 60.382 5.472 -2.777 1.00 0.00 H new ATOM 0 HB3 GLU A 18 58.818 4.797 -3.187 1.00 0.00 H new ATOM 0 HG2 GLU A 18 60.196 4.791 -5.121 1.00 0.00 H new ATOM 0 HG3 GLU A 18 58.882 5.928 -5.350 1.00 0.00 H new ATOM 325 N LEU A 19 58.562 6.184 -0.498 1.00 0.00 N ATOM 326 CA LEU A 19 57.905 5.886 0.744 1.00 0.00 C ATOM 327 C LEU A 19 57.335 7.112 1.435 1.00 0.00 C ATOM 328 O LEU A 19 56.730 6.985 2.498 1.00 0.00 O ATOM 329 CB LEU A 19 58.852 5.133 1.663 1.00 0.00 C ATOM 330 CG LEU A 19 59.146 3.679 1.283 1.00 0.00 C ATOM 331 CD1 LEU A 19 60.032 3.577 0.084 1.00 0.00 C ATOM 332 CD2 LEU A 19 59.718 2.920 2.438 1.00 0.00 C ATOM 0 H LEU A 19 59.579 6.118 -0.446 1.00 0.00 H new ATOM 0 HA LEU A 19 57.048 5.255 0.507 1.00 0.00 H new ATOM 0 HB2 LEU A 19 59.797 5.675 1.701 1.00 0.00 H new ATOM 0 HB3 LEU A 19 58.436 5.147 2.670 1.00 0.00 H new ATOM 0 HG LEU A 19 58.192 3.224 1.018 1.00 0.00 H new ATOM 0 HD11 LEU A 19 60.212 2.527 -0.147 1.00 0.00 H new ATOM 0 HD12 LEU A 19 59.550 4.058 -0.767 1.00 0.00 H new ATOM 0 HD13 LEU A 19 60.981 4.071 0.290 1.00 0.00 H new ATOM 0 HD21 LEU A 19 59.916 1.892 2.136 1.00 0.00 H new ATOM 0 HD22 LEU A 19 60.649 3.390 2.757 1.00 0.00 H new ATOM 0 HD23 LEU A 19 59.007 2.925 3.264 1.00 0.00 H new ATOM 344 N GLN A 20 57.538 8.289 0.835 1.00 0.00 N ATOM 345 CA GLN A 20 56.995 9.556 1.329 1.00 0.00 C ATOM 346 C GLN A 20 57.518 9.866 2.725 1.00 0.00 C ATOM 347 O GLN A 20 56.900 10.605 3.495 1.00 0.00 O ATOM 348 CB GLN A 20 55.463 9.491 1.317 1.00 0.00 C ATOM 349 CG GLN A 20 54.840 9.360 -0.072 1.00 0.00 C ATOM 350 CD GLN A 20 54.816 10.642 -0.915 1.00 0.00 C ATOM 351 OE1 GLN A 20 55.722 11.559 -0.708 1.00 0.00 O flip ATOM 352 NE2 GLN A 20 53.935 10.811 -1.747 1.00 0.00 N flip ATOM 0 H GLN A 20 58.090 8.389 -0.017 1.00 0.00 H new ATOM 0 HA GLN A 20 57.322 10.363 0.674 1.00 0.00 H new ATOM 0 HB2 GLN A 20 55.144 8.644 1.925 1.00 0.00 H new ATOM 0 HB3 GLN A 20 55.071 10.390 1.793 1.00 0.00 H new ATOM 0 HG2 GLN A 20 55.386 8.595 -0.624 1.00 0.00 H new ATOM 0 HG3 GLN A 20 53.817 9.003 0.041 1.00 0.00 H new ATOM 0 HE21 GLN A 20 53.233 10.087 -1.900 1.00 0.00 H new ATOM 0 HE22 GLN A 20 53.903 11.675 -2.288 1.00 0.00 H new ATOM 361 N THR A 21 58.682 9.381 3.008 1.00 0.00 N ATOM 362 CA THR A 21 59.220 9.486 4.307 1.00 0.00 C ATOM 363 C THR A 21 60.729 9.746 4.208 1.00 0.00 C ATOM 364 O THR A 21 61.231 10.091 3.135 1.00 0.00 O ATOM 365 CB THR A 21 58.900 8.184 5.103 1.00 0.00 C ATOM 366 OG1 THR A 21 59.120 8.396 6.491 1.00 0.00 O ATOM 367 CG2 THR A 21 59.748 6.996 4.629 1.00 0.00 C ATOM 0 H THR A 21 59.282 8.901 2.337 1.00 0.00 H new ATOM 0 HA THR A 21 58.772 10.322 4.844 1.00 0.00 H new ATOM 0 HB THR A 21 57.852 7.943 4.922 1.00 0.00 H new ATOM 0 HG1 THR A 21 58.612 7.736 7.007 1.00 0.00 H new ATOM 0 HG21 THR A 21 59.492 6.111 5.211 1.00 0.00 H new ATOM 0 HG22 THR A 21 59.551 6.806 3.574 1.00 0.00 H new ATOM 0 HG23 THR A 21 60.805 7.226 4.765 1.00 0.00 H new ATOM 375 N THR A 22 61.437 9.627 5.293 1.00 0.00 N ATOM 376 CA THR A 22 62.850 9.842 5.260 1.00 0.00 C ATOM 377 C THR A 22 63.580 8.606 5.804 1.00 0.00 C ATOM 378 O THR A 22 62.941 7.653 6.277 1.00 0.00 O ATOM 379 CB THR A 22 63.225 11.072 6.092 1.00 0.00 C ATOM 380 OG1 THR A 22 62.083 11.944 6.170 1.00 0.00 O ATOM 381 CG2 THR A 22 64.347 11.831 5.391 1.00 0.00 C ATOM 0 H THR A 22 61.059 9.383 6.208 1.00 0.00 H new ATOM 0 HA THR A 22 63.151 10.013 4.226 1.00 0.00 H new ATOM 0 HB THR A 22 63.542 10.757 7.086 1.00 0.00 H new ATOM 0 HG1 THR A 22 62.311 12.735 6.702 1.00 0.00 H new ATOM 0 HG21 THR A 22 64.617 12.707 5.980 1.00 0.00 H new ATOM 0 HG22 THR A 22 65.216 11.182 5.288 1.00 0.00 H new ATOM 0 HG23 THR A 22 64.011 12.147 4.404 1.00 0.00 H new ATOM 389 N ILE A 23 64.914 8.656 5.781 1.00 0.00 N ATOM 390 CA ILE A 23 65.799 7.581 6.224 1.00 0.00 C ATOM 391 C ILE A 23 65.539 7.212 7.685 1.00 0.00 C ATOM 392 O ILE A 23 65.768 6.096 8.147 1.00 0.00 O ATOM 393 CB ILE A 23 67.253 8.040 6.149 1.00 0.00 C ATOM 394 CG1 ILE A 23 67.514 8.688 4.810 1.00 0.00 C ATOM 395 CG2 ILE A 23 68.184 6.851 6.357 1.00 0.00 C ATOM 396 CD1 ILE A 23 68.963 8.895 4.484 1.00 0.00 C ATOM 0 H ILE A 23 65.422 9.473 5.442 1.00 0.00 H new ATOM 0 HA ILE A 23 65.609 6.726 5.575 1.00 0.00 H new ATOM 0 HB ILE A 23 67.442 8.771 6.935 1.00 0.00 H new ATOM 0 HG12 ILE A 23 67.065 8.073 4.030 1.00 0.00 H new ATOM 0 HG13 ILE A 23 67.009 9.653 4.785 1.00 0.00 H new ATOM 0 HG21 ILE A 23 69.220 7.186 6.302 1.00 0.00 H new ATOM 0 HG22 ILE A 23 67.997 6.409 7.336 1.00 0.00 H new ATOM 0 HG23 ILE A 23 68.002 6.106 5.582 1.00 0.00 H new ATOM 0 HD11 ILE A 23 69.052 9.365 3.505 1.00 0.00 H new ATOM 0 HD12 ILE A 23 69.417 9.538 5.238 1.00 0.00 H new ATOM 0 HD13 ILE A 23 69.474 7.932 4.472 1.00 0.00 H new ATOM 408 N HIS A 24 65.006 8.168 8.358 1.00 0.00 N ATOM 409 CA HIS A 24 64.817 8.194 9.777 1.00 0.00 C ATOM 410 C HIS A 24 63.590 7.375 10.146 1.00 0.00 C ATOM 411 O HIS A 24 63.299 7.152 11.319 1.00 0.00 O ATOM 412 CB HIS A 24 64.582 9.672 10.179 1.00 0.00 C ATOM 413 CG HIS A 24 65.454 10.659 9.435 1.00 0.00 C ATOM 414 ND1 HIS A 24 66.638 10.307 8.839 1.00 0.00 N ATOM 415 CD2 HIS A 24 65.182 11.883 9.018 1.00 0.00 C ATOM 416 CE1 HIS A 24 67.033 11.289 8.044 1.00 0.00 C ATOM 417 NE2 HIS A 24 66.182 12.301 8.126 1.00 0.00 N ATOM 0 H HIS A 24 64.664 9.016 7.906 1.00 0.00 H new ATOM 0 HA HIS A 24 65.684 7.778 10.290 1.00 0.00 H new ATOM 0 HB2 HIS A 24 63.536 9.923 10.004 1.00 0.00 H new ATOM 0 HB3 HIS A 24 64.761 9.779 11.249 1.00 0.00 H new ATOM 0 HD2 HIS A 24 64.325 12.469 9.316 1.00 0.00 H new ATOM 0 HE1 HIS A 24 67.916 11.268 7.422 1.00 0.00 H new ATOM 0 HE2 HIS A 24 66.241 13.197 7.642 1.00 0.00 H new ATOM 425 N ASP A 25 62.876 6.952 9.127 1.00 0.00 N ATOM 426 CA ASP A 25 61.631 6.240 9.294 1.00 0.00 C ATOM 427 C ASP A 25 61.583 4.978 8.440 1.00 0.00 C ATOM 428 O ASP A 25 61.096 3.946 8.893 1.00 0.00 O ATOM 429 CB ASP A 25 60.487 7.154 8.904 1.00 0.00 C ATOM 430 CG ASP A 25 59.121 6.491 9.030 1.00 0.00 C ATOM 431 OD1 ASP A 25 58.664 6.230 10.152 1.00 0.00 O ATOM 432 OD2 ASP A 25 58.455 6.253 7.988 1.00 0.00 O ATOM 0 H ASP A 25 63.145 7.094 8.153 1.00 0.00 H new ATOM 0 HA ASP A 25 61.546 5.940 10.338 1.00 0.00 H new ATOM 0 HB2 ASP A 25 60.511 8.044 9.532 1.00 0.00 H new ATOM 0 HB3 ASP A 25 60.630 7.486 7.876 1.00 0.00 H new ATOM 437 N ILE A 26 62.108 5.083 7.219 1.00 0.00 N ATOM 438 CA ILE A 26 62.105 4.003 6.210 1.00 0.00 C ATOM 439 C ILE A 26 62.517 2.626 6.733 1.00 0.00 C ATOM 440 O ILE A 26 63.507 2.477 7.481 1.00 0.00 O ATOM 441 CB ILE A 26 63.000 4.370 4.992 1.00 0.00 C ATOM 442 CG1 ILE A 26 63.040 3.227 3.978 1.00 0.00 C ATOM 443 CG2 ILE A 26 64.415 4.672 5.455 1.00 0.00 C ATOM 444 CD1 ILE A 26 63.704 3.568 2.681 1.00 0.00 C ATOM 0 H ILE A 26 62.559 5.936 6.889 1.00 0.00 H new ATOM 0 HA ILE A 26 61.060 3.921 5.912 1.00 0.00 H new ATOM 0 HB ILE A 26 62.571 5.251 4.515 1.00 0.00 H new ATOM 0 HG12 ILE A 26 63.560 2.380 4.425 1.00 0.00 H new ATOM 0 HG13 ILE A 26 62.019 2.903 3.774 1.00 0.00 H new ATOM 0 HG21 ILE A 26 65.033 4.928 4.594 1.00 0.00 H new ATOM 0 HG22 ILE A 26 64.399 5.510 6.152 1.00 0.00 H new ATOM 0 HG23 ILE A 26 64.830 3.795 5.952 1.00 0.00 H new ATOM 0 HD11 ILE A 26 63.686 2.699 2.024 1.00 0.00 H new ATOM 0 HD12 ILE A 26 63.173 4.393 2.206 1.00 0.00 H new ATOM 0 HD13 ILE A 26 64.737 3.861 2.867 1.00 0.00 H new ATOM 456 N ILE A 27 61.745 1.633 6.359 1.00 0.00 N ATOM 457 CA ILE A 27 62.072 0.303 6.653 1.00 0.00 C ATOM 458 C ILE A 27 62.783 -0.307 5.508 1.00 0.00 C ATOM 459 O ILE A 27 62.205 -0.568 4.449 1.00 0.00 O ATOM 460 CB ILE A 27 60.872 -0.542 7.079 1.00 0.00 C ATOM 461 CG1 ILE A 27 60.188 0.070 8.305 1.00 0.00 C ATOM 462 CG2 ILE A 27 61.299 -1.976 7.349 1.00 0.00 C ATOM 463 CD1 ILE A 27 61.072 0.206 9.525 1.00 0.00 C ATOM 0 H ILE A 27 60.874 1.750 5.841 1.00 0.00 H new ATOM 0 HA ILE A 27 62.733 0.322 7.519 1.00 0.00 H new ATOM 0 HB ILE A 27 60.149 -0.553 6.263 1.00 0.00 H new ATOM 0 HG12 ILE A 27 59.809 1.056 8.037 1.00 0.00 H new ATOM 0 HG13 ILE A 27 59.325 -0.543 8.566 1.00 0.00 H new ATOM 0 HG21 ILE A 27 60.432 -2.563 7.651 1.00 0.00 H new ATOM 0 HG22 ILE A 27 61.729 -2.404 6.444 1.00 0.00 H new ATOM 0 HG23 ILE A 27 62.042 -1.990 8.146 1.00 0.00 H new ATOM 0 HD11 ILE A 27 60.501 0.648 10.341 1.00 0.00 H new ATOM 0 HD12 ILE A 27 61.431 -0.778 9.826 1.00 0.00 H new ATOM 0 HD13 ILE A 27 61.922 0.846 9.289 1.00 0.00 H new ATOM 475 N LEU A 28 64.039 -0.492 5.721 1.00 0.00 N ATOM 476 CA LEU A 28 64.880 -1.076 4.784 1.00 0.00 C ATOM 477 C LEU A 28 65.525 -2.227 5.418 1.00 0.00 C ATOM 478 O LEU A 28 66.022 -2.088 6.556 1.00 0.00 O ATOM 479 CB LEU A 28 65.930 -0.096 4.382 1.00 0.00 C ATOM 480 CG LEU A 28 66.047 0.030 2.908 1.00 0.00 C ATOM 481 CD1 LEU A 28 64.666 0.306 2.372 1.00 0.00 C ATOM 482 CD2 LEU A 28 66.984 1.137 2.561 1.00 0.00 C ATOM 0 H LEU A 28 64.507 -0.226 6.587 1.00 0.00 H new ATOM 0 HA LEU A 28 64.315 -1.382 3.904 1.00 0.00 H new ATOM 0 HB2 LEU A 28 65.697 0.879 4.811 1.00 0.00 H new ATOM 0 HB3 LEU A 28 66.890 -0.405 4.795 1.00 0.00 H new ATOM 0 HG LEU A 28 66.446 -0.884 2.468 1.00 0.00 H new ATOM 0 HD11 LEU A 28 64.710 0.406 1.287 1.00 0.00 H new ATOM 0 HD12 LEU A 28 64.003 -0.518 2.634 1.00 0.00 H new ATOM 0 HD13 LEU A 28 64.285 1.231 2.806 1.00 0.00 H new ATOM 0 HD21 LEU A 28 67.063 1.221 1.477 1.00 0.00 H new ATOM 0 HD22 LEU A 28 66.608 2.074 2.971 1.00 0.00 H new ATOM 0 HD23 LEU A 28 67.968 0.926 2.981 1.00 0.00 H new ATOM 494 N GLU A 29 65.545 -3.369 4.795 1.00 0.00 N ATOM 495 CA GLU A 29 66.232 -4.448 5.539 1.00 0.00 C ATOM 496 C GLU A 29 67.436 -4.962 4.850 1.00 0.00 C ATOM 497 O GLU A 29 67.833 -4.373 3.913 1.00 0.00 O ATOM 498 CB GLU A 29 65.344 -5.539 6.028 1.00 0.00 C ATOM 499 CG GLU A 29 64.421 -6.101 5.089 1.00 0.00 C ATOM 500 CD GLU A 29 63.486 -7.113 5.678 1.00 0.00 C ATOM 501 OE1 GLU A 29 62.610 -6.732 6.477 1.00 0.00 O ATOM 502 OE2 GLU A 29 63.599 -8.306 5.354 1.00 0.00 O ATOM 0 H GLU A 29 65.151 -3.591 3.881 1.00 0.00 H new ATOM 0 HA GLU A 29 66.581 -3.952 6.445 1.00 0.00 H new ATOM 0 HB2 GLU A 29 65.974 -6.344 6.405 1.00 0.00 H new ATOM 0 HB3 GLU A 29 64.774 -5.157 6.875 1.00 0.00 H new ATOM 0 HG2 GLU A 29 63.835 -5.296 4.646 1.00 0.00 H new ATOM 0 HG3 GLU A 29 64.982 -6.569 4.280 1.00 0.00 H new ATOM 509 N CYS A 30 68.131 -5.948 5.397 1.00 0.00 N ATOM 510 CA CYS A 30 69.140 -6.554 4.640 1.00 0.00 C ATOM 511 C CYS A 30 68.503 -7.465 3.638 1.00 0.00 C ATOM 512 O CYS A 30 67.727 -8.358 3.974 1.00 0.00 O ATOM 513 CB CYS A 30 70.153 -7.357 5.458 1.00 0.00 C ATOM 514 SG CYS A 30 71.645 -7.760 4.461 1.00 0.00 S ATOM 0 H CYS A 30 67.998 -6.316 6.339 1.00 0.00 H new ATOM 0 HA CYS A 30 69.700 -5.745 4.171 1.00 0.00 H new ATOM 0 HB2 CYS A 30 70.445 -6.787 6.340 1.00 0.00 H new ATOM 0 HB3 CYS A 30 69.690 -8.278 5.812 1.00 0.00 H new ATOM 0 HG CYS A 30 72.302 -8.725 5.033 1.00 0.00 H new ATOM 519 N VAL A 31 68.842 -7.221 2.443 1.00 0.00 N ATOM 520 CA VAL A 31 68.483 -8.022 1.295 1.00 0.00 C ATOM 521 C VAL A 31 68.958 -9.475 1.522 1.00 0.00 C ATOM 522 O VAL A 31 68.267 -10.437 1.247 1.00 0.00 O ATOM 523 CB VAL A 31 69.165 -7.353 0.038 1.00 0.00 C ATOM 524 CG1 VAL A 31 70.515 -6.898 0.367 1.00 0.00 C ATOM 525 CG2 VAL A 31 69.259 -8.232 -1.153 1.00 0.00 C ATOM 0 H VAL A 31 69.413 -6.413 2.196 1.00 0.00 H new ATOM 0 HA VAL A 31 67.405 -8.063 1.137 1.00 0.00 H new ATOM 0 HB VAL A 31 68.510 -6.521 -0.220 1.00 0.00 H new ATOM 0 HG11 VAL A 31 70.969 -6.440 -0.512 1.00 0.00 H new ATOM 0 HG12 VAL A 31 70.466 -6.166 1.173 1.00 0.00 H new ATOM 0 HG13 VAL A 31 71.118 -7.748 0.685 1.00 0.00 H new ATOM 0 HG21 VAL A 31 69.740 -7.691 -1.968 1.00 0.00 H new ATOM 0 HG22 VAL A 31 69.847 -9.116 -0.907 1.00 0.00 H new ATOM 0 HG23 VAL A 31 68.259 -8.536 -1.461 1.00 0.00 H new ATOM 535 N TYR A 32 70.070 -9.585 2.141 1.00 0.00 N ATOM 536 CA TYR A 32 70.728 -10.833 2.353 1.00 0.00 C ATOM 537 C TYR A 32 70.336 -11.462 3.704 1.00 0.00 C ATOM 538 O TYR A 32 69.870 -12.597 3.741 1.00 0.00 O ATOM 539 CB TYR A 32 72.246 -10.621 2.275 1.00 0.00 C ATOM 540 CG TYR A 32 72.634 -9.801 1.067 1.00 0.00 C ATOM 541 CD1 TYR A 32 72.114 -10.104 -0.183 1.00 0.00 C ATOM 542 CD2 TYR A 32 73.486 -8.697 1.184 1.00 0.00 C ATOM 543 CE1 TYR A 32 72.416 -9.358 -1.272 1.00 0.00 C ATOM 544 CE2 TYR A 32 73.807 -7.920 0.080 1.00 0.00 C ATOM 545 CZ TYR A 32 73.266 -8.256 -1.157 1.00 0.00 C ATOM 546 OH TYR A 32 73.566 -7.493 -2.271 1.00 0.00 O ATOM 0 H TYR A 32 70.572 -8.787 2.531 1.00 0.00 H new ATOM 0 HA TYR A 32 70.414 -11.528 1.574 1.00 0.00 H new ATOM 0 HB2 TYR A 32 72.591 -10.121 3.180 1.00 0.00 H new ATOM 0 HB3 TYR A 32 72.747 -11.588 2.235 1.00 0.00 H new ATOM 0 HD1 TYR A 32 71.455 -10.953 -0.290 1.00 0.00 H new ATOM 0 HD2 TYR A 32 73.900 -8.446 2.149 1.00 0.00 H new ATOM 0 HE1 TYR A 32 71.998 -9.616 -2.234 1.00 0.00 H new ATOM 0 HE2 TYR A 32 74.465 -7.069 0.179 1.00 0.00 H new ATOM 0 HH TYR A 32 74.170 -6.765 -2.016 1.00 0.00 H new ATOM 556 N CYS A 33 70.435 -10.683 4.796 1.00 0.00 N ATOM 557 CA CYS A 33 70.272 -11.230 6.154 1.00 0.00 C ATOM 558 C CYS A 33 68.842 -11.129 6.659 1.00 0.00 C ATOM 559 O CYS A 33 68.502 -11.705 7.703 1.00 0.00 O ATOM 560 CB CYS A 33 71.183 -10.507 7.132 1.00 0.00 C ATOM 561 SG CYS A 33 72.927 -10.499 6.668 1.00 0.00 S ATOM 0 H CYS A 33 70.625 -9.681 4.765 1.00 0.00 H new ATOM 0 HA CYS A 33 70.538 -12.285 6.092 1.00 0.00 H new ATOM 0 HB2 CYS A 33 70.842 -9.476 7.232 1.00 0.00 H new ATOM 0 HB3 CYS A 33 71.084 -10.972 8.113 1.00 0.00 H new ATOM 0 HG CYS A 33 73.424 -9.315 6.869 1.00 0.00 H new ATOM 566 N LYS A 34 68.041 -10.358 5.944 1.00 0.00 N ATOM 567 CA LYS A 34 66.632 -10.113 6.209 1.00 0.00 C ATOM 568 C LYS A 34 66.374 -9.405 7.542 1.00 0.00 C ATOM 569 O LYS A 34 65.224 -9.325 8.027 1.00 0.00 O ATOM 570 CB LYS A 34 65.852 -11.389 6.093 1.00 0.00 C ATOM 571 CG LYS A 34 66.159 -12.148 4.824 1.00 0.00 C ATOM 572 CD LYS A 34 65.924 -11.333 3.577 1.00 0.00 C ATOM 573 CE LYS A 34 65.931 -12.230 2.352 1.00 0.00 C ATOM 574 NZ LYS A 34 67.224 -12.938 2.189 1.00 0.00 N ATOM 0 H LYS A 34 68.373 -9.859 5.119 1.00 0.00 H new ATOM 0 HA LYS A 34 66.282 -9.418 5.446 1.00 0.00 H new ATOM 0 HB2 LYS A 34 66.071 -12.023 6.952 1.00 0.00 H new ATOM 0 HB3 LYS A 34 64.786 -11.163 6.127 1.00 0.00 H new ATOM 0 HG2 LYS A 34 67.198 -12.476 4.846 1.00 0.00 H new ATOM 0 HG3 LYS A 34 65.542 -13.046 4.786 1.00 0.00 H new ATOM 0 HD2 LYS A 34 64.969 -10.812 3.649 1.00 0.00 H new ATOM 0 HD3 LYS A 34 66.697 -10.570 3.482 1.00 0.00 H new ATOM 0 HE2 LYS A 34 65.126 -12.960 2.433 1.00 0.00 H new ATOM 0 HE3 LYS A 34 65.731 -11.631 1.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 67.186 -13.539 1.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 67.990 -12.242 2.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 67.404 -13.530 3.025 1.00 0.00 H new ATOM 588 N GLN A 35 67.418 -8.892 8.130 1.00 0.00 N ATOM 589 CA GLN A 35 67.319 -8.167 9.298 1.00 0.00 C ATOM 590 C GLN A 35 67.253 -6.701 8.978 1.00 0.00 C ATOM 591 O GLN A 35 68.013 -6.203 8.148 1.00 0.00 O ATOM 592 CB GLN A 35 68.475 -8.464 10.157 1.00 0.00 C ATOM 593 CG GLN A 35 69.824 -8.098 9.631 1.00 0.00 C ATOM 594 CD GLN A 35 70.855 -8.498 10.621 1.00 0.00 C ATOM 595 OE1 GLN A 35 70.462 -8.475 11.856 1.00 0.00 O flip ATOM 596 NE2 GLN A 35 71.991 -8.828 10.282 1.00 0.00 N flip ATOM 0 H GLN A 35 68.370 -8.987 7.776 1.00 0.00 H new ATOM 0 HA GLN A 35 66.409 -8.444 9.830 1.00 0.00 H new ATOM 0 HB2 GLN A 35 68.331 -7.950 11.107 1.00 0.00 H new ATOM 0 HB3 GLN A 35 68.473 -9.533 10.369 1.00 0.00 H new ATOM 0 HG2 GLN A 35 70.004 -8.596 8.678 1.00 0.00 H new ATOM 0 HG3 GLN A 35 69.877 -7.025 9.445 1.00 0.00 H new ATOM 0 HE21 GLN A 35 72.249 -8.829 9.295 1.00 0.00 H new ATOM 0 HE22 GLN A 35 72.675 -9.101 10.988 1.00 0.00 H new ATOM 605 N GLN A 36 66.300 -6.049 9.551 1.00 0.00 N ATOM 606 CA GLN A 36 66.099 -4.658 9.404 1.00 0.00 C ATOM 607 C GLN A 36 67.336 -3.928 9.864 1.00 0.00 C ATOM 608 O GLN A 36 67.850 -4.194 10.970 1.00 0.00 O ATOM 609 CB GLN A 36 64.936 -4.254 10.263 1.00 0.00 C ATOM 610 CG GLN A 36 64.108 -3.179 9.659 1.00 0.00 C ATOM 611 CD GLN A 36 63.044 -2.683 10.604 1.00 0.00 C ATOM 612 OE1 GLN A 36 63.268 -1.743 11.365 1.00 0.00 O ATOM 613 NE2 GLN A 36 61.892 -3.307 10.582 1.00 0.00 N ATOM 0 H GLN A 36 65.613 -6.495 10.159 1.00 0.00 H new ATOM 0 HA GLN A 36 65.899 -4.412 8.361 1.00 0.00 H new ATOM 0 HB2 GLN A 36 64.309 -5.126 10.448 1.00 0.00 H new ATOM 0 HB3 GLN A 36 65.307 -3.917 11.231 1.00 0.00 H new ATOM 0 HG2 GLN A 36 64.750 -2.348 9.369 1.00 0.00 H new ATOM 0 HG3 GLN A 36 63.638 -3.552 8.749 1.00 0.00 H new ATOM 0 HE21 GLN A 36 61.744 -4.083 9.936 1.00 0.00 H new ATOM 0 HE22 GLN A 36 61.143 -3.017 11.211 1.00 0.00 H new ATOM 622 N LEU A 37 67.831 -3.058 9.034 1.00 0.00 N ATOM 623 CA LEU A 37 68.994 -2.303 9.369 1.00 0.00 C ATOM 624 C LEU A 37 68.761 -1.373 10.514 1.00 0.00 C ATOM 625 O LEU A 37 67.679 -0.789 10.656 1.00 0.00 O ATOM 626 CB LEU A 37 69.523 -1.512 8.192 1.00 0.00 C ATOM 627 CG LEU A 37 70.572 -2.185 7.332 1.00 0.00 C ATOM 628 CD1 LEU A 37 69.993 -3.325 6.529 1.00 0.00 C ATOM 629 CD2 LEU A 37 71.276 -1.169 6.458 1.00 0.00 C ATOM 0 H LEU A 37 67.441 -2.855 8.114 1.00 0.00 H new ATOM 0 HA LEU A 37 69.739 -3.042 9.664 1.00 0.00 H new ATOM 0 HB2 LEU A 37 68.680 -1.248 7.554 1.00 0.00 H new ATOM 0 HB3 LEU A 37 69.941 -0.579 8.570 1.00 0.00 H new ATOM 0 HG LEU A 37 71.318 -2.625 7.993 1.00 0.00 H new ATOM 0 HD11 LEU A 37 70.778 -3.781 5.926 1.00 0.00 H new ATOM 0 HD12 LEU A 37 69.576 -4.071 7.205 1.00 0.00 H new ATOM 0 HD13 LEU A 37 69.207 -2.947 5.876 1.00 0.00 H new ATOM 0 HD21 LEU A 37 72.026 -1.672 5.847 1.00 0.00 H new ATOM 0 HD22 LEU A 37 70.549 -0.680 5.810 1.00 0.00 H new ATOM 0 HD23 LEU A 37 71.761 -0.422 7.087 1.00 0.00 H new ATOM 641 N LEU A 38 69.761 -1.292 11.357 1.00 0.00 N ATOM 642 CA LEU A 38 69.834 -0.351 12.405 1.00 0.00 C ATOM 643 C LEU A 38 69.824 0.985 11.728 1.00 0.00 C ATOM 644 O LEU A 38 70.525 1.145 10.744 1.00 0.00 O ATOM 645 CB LEU A 38 71.162 -0.539 13.085 1.00 0.00 C ATOM 646 CG LEU A 38 71.213 -0.317 14.572 1.00 0.00 C ATOM 647 CD1 LEU A 38 72.543 -0.780 15.083 1.00 0.00 C ATOM 648 CD2 LEU A 38 70.986 1.137 14.949 1.00 0.00 C ATOM 0 H LEU A 38 70.570 -1.912 11.315 1.00 0.00 H new ATOM 0 HA LEU A 38 69.027 -0.449 13.132 1.00 0.00 H new ATOM 0 HB2 LEU A 38 71.503 -1.554 12.884 1.00 0.00 H new ATOM 0 HB3 LEU A 38 71.879 0.137 12.618 1.00 0.00 H new ATOM 0 HG LEU A 38 70.406 -0.890 15.029 1.00 0.00 H new ATOM 0 HD11 LEU A 38 72.593 -0.624 16.161 1.00 0.00 H new ATOM 0 HD12 LEU A 38 72.668 -1.840 14.863 1.00 0.00 H new ATOM 0 HD13 LEU A 38 73.337 -0.213 14.597 1.00 0.00 H new ATOM 0 HD21 LEU A 38 71.033 1.243 16.033 1.00 0.00 H new ATOM 0 HD22 LEU A 38 71.757 1.756 14.490 1.00 0.00 H new ATOM 0 HD23 LEU A 38 70.006 1.456 14.595 1.00 0.00 H new ATOM 660 N ARG A 39 69.022 1.904 12.190 1.00 0.00 N ATOM 661 CA ARG A 39 68.888 3.213 11.555 1.00 0.00 C ATOM 662 C ARG A 39 70.259 3.887 11.288 1.00 0.00 C ATOM 663 O ARG A 39 70.425 4.569 10.286 1.00 0.00 O ATOM 664 CB ARG A 39 67.974 4.102 12.372 1.00 0.00 C ATOM 665 CG ARG A 39 67.684 5.441 11.735 1.00 0.00 C ATOM 666 CD ARG A 39 66.695 6.220 12.572 1.00 0.00 C ATOM 667 NE ARG A 39 67.180 6.420 13.937 1.00 0.00 N ATOM 668 CZ ARG A 39 66.415 6.675 14.995 1.00 0.00 C ATOM 669 NH1 ARG A 39 65.096 6.606 14.897 1.00 0.00 N ATOM 670 NH2 ARG A 39 66.977 6.925 16.165 1.00 0.00 N ATOM 0 H ARG A 39 68.437 1.780 13.016 1.00 0.00 H new ATOM 0 HA ARG A 39 68.434 3.060 10.576 1.00 0.00 H new ATOM 0 HB2 ARG A 39 67.032 3.580 12.540 1.00 0.00 H new ATOM 0 HB3 ARG A 39 68.425 4.267 13.350 1.00 0.00 H new ATOM 0 HG2 ARG A 39 68.608 6.009 11.631 1.00 0.00 H new ATOM 0 HG3 ARG A 39 67.285 5.295 10.731 1.00 0.00 H new ATOM 0 HD2 ARG A 39 66.508 7.188 12.107 1.00 0.00 H new ATOM 0 HD3 ARG A 39 65.743 5.689 12.598 1.00 0.00 H new ATOM 0 HE ARG A 39 68.187 6.359 14.090 1.00 0.00 H new ATOM 0 HH11 ARG A 39 64.663 6.357 14.008 1.00 0.00 H new ATOM 0 HH12 ARG A 39 64.513 6.802 15.711 1.00 0.00 H new ATOM 0 HH21 ARG A 39 67.993 6.922 16.254 1.00 0.00 H new ATOM 0 HH22 ARG A 39 66.395 7.121 16.979 1.00 0.00 H new ATOM 684 N ARG A 40 71.246 3.625 12.158 1.00 0.00 N ATOM 685 CA ARG A 40 72.605 4.087 11.966 1.00 0.00 C ATOM 686 C ARG A 40 73.185 3.508 10.680 1.00 0.00 C ATOM 687 O ARG A 40 73.757 4.229 9.877 1.00 0.00 O ATOM 688 CB ARG A 40 73.457 3.659 13.142 1.00 0.00 C ATOM 689 CG ARG A 40 73.138 4.350 14.443 1.00 0.00 C ATOM 690 CD ARG A 40 73.505 5.834 14.402 1.00 0.00 C ATOM 691 NE ARG A 40 74.953 6.055 14.182 1.00 0.00 N ATOM 692 CZ ARG A 40 75.609 7.210 14.412 1.00 0.00 C ATOM 693 NH1 ARG A 40 74.971 8.249 14.930 1.00 0.00 N ATOM 694 NH2 ARG A 40 76.906 7.306 14.155 1.00 0.00 N ATOM 0 H ARG A 40 71.111 3.085 13.013 1.00 0.00 H new ATOM 0 HA ARG A 40 72.600 5.175 11.893 1.00 0.00 H new ATOM 0 HB2 ARG A 40 73.344 2.584 13.281 1.00 0.00 H new ATOM 0 HB3 ARG A 40 74.504 3.840 12.898 1.00 0.00 H new ATOM 0 HG2 ARG A 40 72.075 4.244 14.660 1.00 0.00 H new ATOM 0 HG3 ARG A 40 73.679 3.864 15.255 1.00 0.00 H new ATOM 0 HD2 ARG A 40 72.941 6.322 13.607 1.00 0.00 H new ATOM 0 HD3 ARG A 40 73.207 6.304 15.339 1.00 0.00 H new ATOM 0 HE ARG A 40 75.498 5.269 13.828 1.00 0.00 H new ATOM 0 HH11 ARG A 40 73.979 8.177 15.157 1.00 0.00 H new ATOM 0 HH12 ARG A 40 75.472 9.121 15.102 1.00 0.00 H new ATOM 0 HH21 ARG A 40 77.413 6.503 13.781 1.00 0.00 H new ATOM 0 HH22 ARG A 40 77.397 8.182 14.331 1.00 0.00 H new ATOM 708 N GLU A 41 72.985 2.215 10.491 1.00 0.00 N ATOM 709 CA GLU A 41 73.460 1.499 9.296 1.00 0.00 C ATOM 710 C GLU A 41 72.711 1.977 8.067 1.00 0.00 C ATOM 711 O GLU A 41 73.260 2.024 6.968 1.00 0.00 O ATOM 712 CB GLU A 41 73.259 -0.014 9.446 1.00 0.00 C ATOM 713 CG GLU A 41 73.911 -0.614 10.662 1.00 0.00 C ATOM 714 CD GLU A 41 75.327 -0.168 10.842 1.00 0.00 C ATOM 715 OE1 GLU A 41 76.185 -0.499 10.029 1.00 0.00 O ATOM 716 OE2 GLU A 41 75.602 0.533 11.838 1.00 0.00 O ATOM 0 H GLU A 41 72.489 1.622 11.156 1.00 0.00 H new ATOM 0 HA GLU A 41 74.524 1.707 9.184 1.00 0.00 H new ATOM 0 HB2 GLU A 41 72.190 -0.224 9.482 1.00 0.00 H new ATOM 0 HB3 GLU A 41 73.651 -0.509 8.558 1.00 0.00 H new ATOM 0 HG2 GLU A 41 73.335 -0.344 11.547 1.00 0.00 H new ATOM 0 HG3 GLU A 41 73.885 -1.701 10.583 1.00 0.00 H new ATOM 723 N VAL A 42 71.445 2.324 8.256 1.00 0.00 N ATOM 724 CA VAL A 42 70.650 2.848 7.166 1.00 0.00 C ATOM 725 C VAL A 42 71.250 4.200 6.741 1.00 0.00 C ATOM 726 O VAL A 42 71.353 4.493 5.564 1.00 0.00 O ATOM 727 CB VAL A 42 69.139 3.024 7.526 1.00 0.00 C ATOM 728 CG1 VAL A 42 68.318 3.189 6.266 1.00 0.00 C ATOM 729 CG2 VAL A 42 68.612 1.839 8.298 1.00 0.00 C ATOM 0 H VAL A 42 70.955 2.251 9.147 1.00 0.00 H new ATOM 0 HA VAL A 42 70.682 2.124 6.352 1.00 0.00 H new ATOM 0 HB VAL A 42 69.055 3.915 8.149 1.00 0.00 H new ATOM 0 HG11 VAL A 42 67.267 3.311 6.530 1.00 0.00 H new ATOM 0 HG12 VAL A 42 68.660 4.069 5.722 1.00 0.00 H new ATOM 0 HG13 VAL A 42 68.434 2.306 5.638 1.00 0.00 H new ATOM 0 HG21 VAL A 42 67.559 1.996 8.531 1.00 0.00 H new ATOM 0 HG22 VAL A 42 68.720 0.936 7.697 1.00 0.00 H new ATOM 0 HG23 VAL A 42 69.176 1.728 9.224 1.00 0.00 H new ATOM 739 N TYR A 43 71.685 5.008 7.719 1.00 0.00 N ATOM 740 CA TYR A 43 72.371 6.263 7.414 1.00 0.00 C ATOM 741 C TYR A 43 73.644 6.036 6.639 1.00 0.00 C ATOM 742 O TYR A 43 73.912 6.766 5.713 1.00 0.00 O ATOM 743 CB TYR A 43 72.672 7.093 8.658 1.00 0.00 C ATOM 744 CG TYR A 43 71.456 7.595 9.335 1.00 0.00 C ATOM 745 CD1 TYR A 43 70.464 8.198 8.613 1.00 0.00 C ATOM 746 CD2 TYR A 43 71.283 7.446 10.693 1.00 0.00 C ATOM 747 CE1 TYR A 43 69.332 8.637 9.209 1.00 0.00 C ATOM 748 CE2 TYR A 43 70.141 7.893 11.306 1.00 0.00 C ATOM 749 CZ TYR A 43 69.164 8.487 10.548 1.00 0.00 C ATOM 750 OH TYR A 43 68.005 8.932 11.132 1.00 0.00 O ATOM 0 H TYR A 43 71.574 4.815 8.714 1.00 0.00 H new ATOM 0 HA TYR A 43 71.675 6.828 6.794 1.00 0.00 H new ATOM 0 HB2 TYR A 43 73.247 6.488 9.360 1.00 0.00 H new ATOM 0 HB3 TYR A 43 73.299 7.939 8.379 1.00 0.00 H new ATOM 0 HD1 TYR A 43 70.586 8.326 7.548 1.00 0.00 H new ATOM 0 HD2 TYR A 43 72.055 6.972 11.281 1.00 0.00 H new ATOM 0 HE1 TYR A 43 68.560 9.108 8.619 1.00 0.00 H new ATOM 0 HE2 TYR A 43 70.012 7.779 12.372 1.00 0.00 H new ATOM 0 HH TYR A 43 67.458 9.394 10.463 1.00 0.00 H new ATOM 760 N ASP A 44 74.394 4.993 6.988 1.00 0.00 N ATOM 761 CA ASP A 44 75.663 4.630 6.326 1.00 0.00 C ATOM 762 C ASP A 44 75.507 4.530 4.850 1.00 0.00 C ATOM 763 O ASP A 44 76.411 4.870 4.087 1.00 0.00 O ATOM 764 CB ASP A 44 76.153 3.266 6.805 1.00 0.00 C ATOM 765 CG ASP A 44 76.936 3.266 8.111 1.00 0.00 C ATOM 766 OD1 ASP A 44 76.589 3.999 9.040 1.00 0.00 O ATOM 767 OD2 ASP A 44 77.961 2.531 8.198 1.00 0.00 O ATOM 0 H ASP A 44 74.141 4.362 7.748 1.00 0.00 H new ATOM 0 HA ASP A 44 76.372 5.418 6.580 1.00 0.00 H new ATOM 0 HB2 ASP A 44 75.290 2.611 6.920 1.00 0.00 H new ATOM 0 HB3 ASP A 44 76.781 2.832 6.027 1.00 0.00 H new ATOM 772 N PHE A 45 74.381 4.070 4.469 1.00 0.00 N ATOM 773 CA PHE A 45 74.065 3.818 3.122 1.00 0.00 C ATOM 774 C PHE A 45 74.039 5.131 2.312 1.00 0.00 C ATOM 775 O PHE A 45 74.726 5.252 1.295 1.00 0.00 O ATOM 776 CB PHE A 45 72.713 3.194 3.125 1.00 0.00 C ATOM 777 CG PHE A 45 72.513 2.190 2.112 1.00 0.00 C ATOM 778 CD1 PHE A 45 72.918 0.880 2.330 1.00 0.00 C ATOM 779 CD2 PHE A 45 71.891 2.523 0.948 1.00 0.00 C ATOM 780 CE1 PHE A 45 72.678 -0.062 1.363 1.00 0.00 C ATOM 781 CE2 PHE A 45 71.649 1.593 0.006 1.00 0.00 C ATOM 782 CZ PHE A 45 72.034 0.300 0.204 1.00 0.00 C ATOM 0 H PHE A 45 73.623 3.850 5.114 1.00 0.00 H new ATOM 0 HA PHE A 45 74.809 3.169 2.660 1.00 0.00 H new ATOM 0 HB2 PHE A 45 72.537 2.745 4.102 1.00 0.00 H new ATOM 0 HB3 PHE A 45 71.966 3.977 2.994 1.00 0.00 H new ATOM 0 HD1 PHE A 45 73.415 0.607 3.249 1.00 0.00 H new ATOM 0 HD2 PHE A 45 71.588 3.546 0.778 1.00 0.00 H new ATOM 0 HE1 PHE A 45 72.994 -1.084 1.511 1.00 0.00 H new ATOM 0 HE2 PHE A 45 71.148 1.872 -0.910 1.00 0.00 H new ATOM 0 HZ PHE A 45 71.832 -0.443 -0.553 1.00 0.00 H new ATOM 792 N ALA A 46 73.292 6.123 2.805 1.00 0.00 N ATOM 793 CA ALA A 46 73.188 7.420 2.124 1.00 0.00 C ATOM 794 C ALA A 46 74.320 8.348 2.515 1.00 0.00 C ATOM 795 O ALA A 46 74.568 9.346 1.840 1.00 0.00 O ATOM 796 CB ALA A 46 71.843 8.098 2.375 1.00 0.00 C ATOM 0 H ALA A 46 72.753 6.055 3.668 1.00 0.00 H new ATOM 0 HA ALA A 46 73.264 7.211 1.057 1.00 0.00 H new ATOM 0 HB1 ALA A 46 71.814 9.053 1.851 1.00 0.00 H new ATOM 0 HB2 ALA A 46 71.039 7.459 2.009 1.00 0.00 H new ATOM 0 HB3 ALA A 46 71.714 8.266 3.444 1.00 0.00 H new ATOM 802 N ARG A 47 75.000 8.046 3.623 1.00 0.00 N ATOM 803 CA ARG A 47 76.123 8.859 4.053 1.00 0.00 C ATOM 804 C ARG A 47 77.334 8.561 3.194 1.00 0.00 C ATOM 805 O ARG A 47 78.326 9.287 3.207 1.00 0.00 O ATOM 806 CB ARG A 47 76.386 8.698 5.566 1.00 0.00 C ATOM 807 CG ARG A 47 75.673 9.739 6.458 1.00 0.00 C ATOM 808 CD ARG A 47 74.175 9.837 6.172 1.00 0.00 C ATOM 809 NE ARG A 47 73.478 10.764 7.081 1.00 0.00 N ATOM 810 CZ ARG A 47 72.292 11.354 6.826 1.00 0.00 C ATOM 811 NH1 ARG A 47 71.793 11.353 5.587 1.00 0.00 N ATOM 812 NH2 ARG A 47 71.654 12.008 7.794 1.00 0.00 N ATOM 0 H ARG A 47 74.791 7.252 4.228 1.00 0.00 H new ATOM 0 HA ARG A 47 75.883 9.913 3.911 1.00 0.00 H new ATOM 0 HB2 ARG A 47 76.071 7.700 5.872 1.00 0.00 H new ATOM 0 HB3 ARG A 47 77.460 8.762 5.743 1.00 0.00 H new ATOM 0 HG2 ARG A 47 75.822 9.476 7.505 1.00 0.00 H new ATOM 0 HG3 ARG A 47 76.132 10.716 6.306 1.00 0.00 H new ATOM 0 HD2 ARG A 47 74.027 10.165 5.143 1.00 0.00 H new ATOM 0 HD3 ARG A 47 73.728 8.847 6.258 1.00 0.00 H new ATOM 0 HE ARG A 47 73.927 10.976 7.972 1.00 0.00 H new ATOM 0 HH11 ARG A 47 72.309 10.905 4.830 1.00 0.00 H new ATOM 0 HH12 ARG A 47 70.896 11.800 5.398 1.00 0.00 H new ATOM 0 HH21 ARG A 47 72.062 12.063 8.727 1.00 0.00 H new ATOM 0 HH22 ARG A 47 70.757 12.455 7.602 1.00 0.00 H new ATOM 826 N ARG A 48 77.230 7.483 2.450 1.00 0.00 N ATOM 827 CA ARG A 48 78.175 7.102 1.460 1.00 0.00 C ATOM 828 C ARG A 48 77.460 7.082 0.107 1.00 0.00 C ATOM 829 O ARG A 48 76.487 7.821 -0.086 1.00 0.00 O ATOM 830 CB ARG A 48 78.699 5.759 1.806 1.00 0.00 C ATOM 831 CG ARG A 48 79.469 5.728 3.090 1.00 0.00 C ATOM 832 CD ARG A 48 79.737 4.319 3.474 1.00 0.00 C ATOM 833 NE ARG A 48 80.669 4.220 4.587 1.00 0.00 N ATOM 834 CZ ARG A 48 80.445 3.549 5.707 1.00 0.00 C ATOM 835 NH1 ARG A 48 79.277 2.963 5.904 1.00 0.00 N ATOM 836 NH2 ARG A 48 81.383 3.478 6.633 1.00 0.00 N ATOM 0 H ARG A 48 76.449 6.832 2.532 1.00 0.00 H new ATOM 0 HA ARG A 48 79.011 7.800 1.410 1.00 0.00 H new ATOM 0 HB2 ARG A 48 77.866 5.060 1.875 1.00 0.00 H new ATOM 0 HB3 ARG A 48 79.342 5.410 0.998 1.00 0.00 H new ATOM 0 HG2 ARG A 48 80.408 6.270 2.976 1.00 0.00 H new ATOM 0 HG3 ARG A 48 78.905 6.229 3.877 1.00 0.00 H new ATOM 0 HD2 ARG A 48 78.799 3.833 3.743 1.00 0.00 H new ATOM 0 HD3 ARG A 48 80.140 3.781 2.616 1.00 0.00 H new ATOM 0 HE ARG A 48 81.562 4.704 4.498 1.00 0.00 H new ATOM 0 HH11 ARG A 48 78.548 3.027 5.194 1.00 0.00 H new ATOM 0 HH12 ARG A 48 79.105 2.446 6.766 1.00 0.00 H new ATOM 0 HH21 ARG A 48 82.281 3.940 6.486 1.00 0.00 H new ATOM 0 HH22 ARG A 48 81.210 2.961 7.495 1.00 0.00 H new ATOM 850 N ASP A 49 77.893 6.244 -0.807 1.00 0.00 N ATOM 851 CA ASP A 49 77.361 6.271 -2.157 1.00 0.00 C ATOM 852 C ASP A 49 76.907 4.894 -2.615 1.00 0.00 C ATOM 853 O ASP A 49 76.929 4.587 -3.810 1.00 0.00 O ATOM 854 CB ASP A 49 78.413 6.845 -3.130 1.00 0.00 C ATOM 855 CG ASP A 49 79.670 5.998 -3.287 1.00 0.00 C ATOM 856 OD1 ASP A 49 80.318 5.674 -2.262 1.00 0.00 O ATOM 857 OD2 ASP A 49 80.065 5.695 -4.431 1.00 0.00 O ATOM 0 H ASP A 49 78.609 5.536 -0.645 1.00 0.00 H new ATOM 0 HA ASP A 49 76.484 6.918 -2.155 1.00 0.00 H new ATOM 0 HB2 ASP A 49 77.951 6.969 -4.110 1.00 0.00 H new ATOM 0 HB3 ASP A 49 78.702 7.838 -2.786 1.00 0.00 H new ATOM 862 N LEU A 50 76.412 4.102 -1.688 1.00 0.00 N ATOM 863 CA LEU A 50 75.957 2.752 -1.998 1.00 0.00 C ATOM 864 C LEU A 50 74.638 2.762 -2.780 1.00 0.00 C ATOM 865 O LEU A 50 74.032 3.826 -3.018 1.00 0.00 O ATOM 866 CB LEU A 50 75.797 1.880 -0.732 1.00 0.00 C ATOM 867 CG LEU A 50 77.073 1.537 0.049 1.00 0.00 C ATOM 868 CD1 LEU A 50 77.613 2.726 0.791 1.00 0.00 C ATOM 869 CD2 LEU A 50 76.835 0.396 0.996 1.00 0.00 C ATOM 0 H LEU A 50 76.312 4.366 -0.708 1.00 0.00 H new ATOM 0 HA LEU A 50 76.735 2.312 -2.621 1.00 0.00 H new ATOM 0 HB2 LEU A 50 75.113 2.391 -0.054 1.00 0.00 H new ATOM 0 HB3 LEU A 50 75.318 0.945 -1.024 1.00 0.00 H new ATOM 0 HG LEU A 50 77.822 1.234 -0.683 1.00 0.00 H new ATOM 0 HD11 LEU A 50 78.516 2.439 1.330 1.00 0.00 H new ATOM 0 HD12 LEU A 50 77.850 3.520 0.083 1.00 0.00 H new ATOM 0 HD13 LEU A 50 76.865 3.083 1.499 1.00 0.00 H new ATOM 0 HD21 LEU A 50 77.755 0.174 1.536 1.00 0.00 H new ATOM 0 HD22 LEU A 50 76.054 0.669 1.706 1.00 0.00 H new ATOM 0 HD23 LEU A 50 76.523 -0.484 0.434 1.00 0.00 H new ATOM 881 N CYS A 51 74.198 1.598 -3.172 1.00 0.00 N ATOM 882 CA CYS A 51 72.972 1.461 -3.898 1.00 0.00 C ATOM 883 C CYS A 51 72.136 0.400 -3.263 1.00 0.00 C ATOM 884 O CYS A 51 72.668 -0.534 -2.655 1.00 0.00 O ATOM 885 CB CYS A 51 73.244 1.070 -5.325 1.00 0.00 C ATOM 886 SG CYS A 51 74.111 -0.512 -5.493 1.00 0.00 S ATOM 0 H CYS A 51 74.683 0.718 -2.995 1.00 0.00 H new ATOM 0 HA CYS A 51 72.450 2.418 -3.881 1.00 0.00 H new ATOM 0 HB2 CYS A 51 72.298 1.015 -5.864 1.00 0.00 H new ATOM 0 HB3 CYS A 51 73.837 1.852 -5.800 1.00 0.00 H new ATOM 0 HG CYS A 51 73.955 -1.210 -4.407 1.00 0.00 H new ATOM 892 N ILE A 52 70.862 0.515 -3.434 1.00 0.00 N ATOM 893 CA ILE A 52 69.937 -0.406 -2.881 1.00 0.00 C ATOM 894 C ILE A 52 69.836 -1.633 -3.694 1.00 0.00 C ATOM 895 O ILE A 52 69.897 -1.622 -4.935 1.00 0.00 O ATOM 896 CB ILE A 52 68.576 0.248 -2.643 1.00 0.00 C ATOM 897 CG1 ILE A 52 68.775 1.184 -1.509 1.00 0.00 C ATOM 898 CG2 ILE A 52 67.444 -0.759 -2.349 1.00 0.00 C ATOM 899 CD1 ILE A 52 67.565 1.736 -0.993 1.00 0.00 C ATOM 0 H ILE A 52 70.430 1.266 -3.972 1.00 0.00 H new ATOM 0 HA ILE A 52 70.317 -0.711 -1.906 1.00 0.00 H new ATOM 0 HB ILE A 52 68.246 0.757 -3.548 1.00 0.00 H new ATOM 0 HG12 ILE A 52 69.295 0.661 -0.706 1.00 0.00 H new ATOM 0 HG13 ILE A 52 69.424 1.997 -1.832 1.00 0.00 H new ATOM 0 HG21 ILE A 52 66.510 -0.220 -2.191 1.00 0.00 H new ATOM 0 HG22 ILE A 52 67.333 -1.438 -3.194 1.00 0.00 H new ATOM 0 HG23 ILE A 52 67.689 -1.331 -1.454 1.00 0.00 H new ATOM 0 HD11 ILE A 52 67.795 2.409 -0.167 1.00 0.00 H new ATOM 0 HD12 ILE A 52 67.053 2.289 -1.780 1.00 0.00 H new ATOM 0 HD13 ILE A 52 66.921 0.932 -0.637 1.00 0.00 H new ATOM 911 N VAL A 53 69.711 -2.664 -2.986 1.00 0.00 N ATOM 912 CA VAL A 53 69.685 -3.963 -3.462 1.00 0.00 C ATOM 913 C VAL A 53 68.348 -4.579 -3.157 1.00 0.00 C ATOM 914 O VAL A 53 67.911 -4.679 -2.014 1.00 0.00 O ATOM 915 CB VAL A 53 70.831 -4.759 -2.835 1.00 0.00 C ATOM 916 CG1 VAL A 53 72.121 -4.479 -3.595 1.00 0.00 C ATOM 917 CG2 VAL A 53 71.004 -4.306 -1.391 1.00 0.00 C ATOM 0 H VAL A 53 69.616 -2.616 -1.972 1.00 0.00 H new ATOM 0 HA VAL A 53 69.822 -3.973 -4.543 1.00 0.00 H new ATOM 0 HB VAL A 53 70.606 -5.825 -2.877 1.00 0.00 H new ATOM 0 HG11 VAL A 53 72.937 -5.046 -3.148 1.00 0.00 H new ATOM 0 HG12 VAL A 53 72.001 -4.776 -4.637 1.00 0.00 H new ATOM 0 HG13 VAL A 53 72.349 -3.414 -3.545 1.00 0.00 H new ATOM 0 HG21 VAL A 53 71.818 -4.865 -0.929 1.00 0.00 H new ATOM 0 HG22 VAL A 53 71.236 -3.241 -1.369 1.00 0.00 H new ATOM 0 HG23 VAL A 53 70.081 -4.487 -0.840 1.00 0.00 H new ATOM 927 N TYR A 54 67.685 -4.911 -4.173 1.00 0.00 N ATOM 928 CA TYR A 54 66.424 -5.504 -4.090 1.00 0.00 C ATOM 929 C TYR A 54 66.584 -6.954 -4.137 1.00 0.00 C ATOM 930 O TYR A 54 67.143 -7.501 -5.085 1.00 0.00 O ATOM 931 CB TYR A 54 65.545 -5.009 -5.228 1.00 0.00 C ATOM 932 CG TYR A 54 65.330 -3.531 -5.147 1.00 0.00 C ATOM 933 CD1 TYR A 54 66.284 -2.640 -5.610 1.00 0.00 C ATOM 934 CD2 TYR A 54 64.199 -3.022 -4.565 1.00 0.00 C ATOM 935 CE1 TYR A 54 66.102 -1.294 -5.485 1.00 0.00 C ATOM 936 CE2 TYR A 54 64.016 -1.687 -4.453 1.00 0.00 C ATOM 937 CZ TYR A 54 64.966 -0.825 -4.907 1.00 0.00 C ATOM 938 OH TYR A 54 64.786 0.518 -4.762 1.00 0.00 O ATOM 0 H TYR A 54 68.015 -4.774 -5.128 1.00 0.00 H new ATOM 0 HA TYR A 54 65.939 -5.233 -3.153 1.00 0.00 H new ATOM 0 HB2 TYR A 54 66.008 -5.259 -6.183 1.00 0.00 H new ATOM 0 HB3 TYR A 54 64.583 -5.521 -5.196 1.00 0.00 H new ATOM 0 HD1 TYR A 54 67.183 -3.016 -6.076 1.00 0.00 H new ATOM 0 HD2 TYR A 54 63.443 -3.696 -4.190 1.00 0.00 H new ATOM 0 HE1 TYR A 54 66.855 -0.607 -5.843 1.00 0.00 H new ATOM 0 HE2 TYR A 54 63.113 -1.304 -4.002 1.00 0.00 H new ATOM 0 HH TYR A 54 64.979 0.967 -5.611 1.00 0.00 H new ATOM 948 N ARG A 55 66.163 -7.580 -3.101 1.00 0.00 N ATOM 949 CA ARG A 55 66.224 -9.024 -3.092 1.00 0.00 C ATOM 950 C ARG A 55 64.941 -9.434 -3.755 1.00 0.00 C ATOM 951 O ARG A 55 63.853 -9.068 -3.240 1.00 0.00 O ATOM 952 CB ARG A 55 66.286 -9.643 -1.675 1.00 0.00 C ATOM 953 CG ARG A 55 67.355 -10.786 -1.498 1.00 0.00 C ATOM 954 CD ARG A 55 67.097 -12.005 -2.379 1.00 0.00 C ATOM 955 NE ARG A 55 65.787 -12.650 -2.182 1.00 0.00 N ATOM 956 CZ ARG A 55 65.143 -13.356 -3.140 1.00 0.00 C ATOM 957 NH1 ARG A 55 65.633 -13.403 -4.390 1.00 0.00 N ATOM 958 NH2 ARG A 55 64.010 -13.986 -2.848 1.00 0.00 N ATOM 0 H ARG A 55 65.780 -7.146 -2.261 1.00 0.00 H new ATOM 0 HA ARG A 55 67.131 -9.369 -3.587 1.00 0.00 H new ATOM 0 HB2 ARG A 55 66.500 -8.851 -0.957 1.00 0.00 H new ATOM 0 HB3 ARG A 55 65.303 -10.043 -1.425 1.00 0.00 H new ATOM 0 HG2 ARG A 55 68.343 -10.386 -1.725 1.00 0.00 H new ATOM 0 HG3 ARG A 55 67.370 -11.099 -0.454 1.00 0.00 H new ATOM 0 HD2 ARG A 55 67.184 -11.705 -3.423 1.00 0.00 H new ATOM 0 HD3 ARG A 55 67.879 -12.741 -2.193 1.00 0.00 H new ATOM 0 HE ARG A 55 65.339 -12.559 -1.270 1.00 0.00 H new ATOM 0 HH11 ARG A 55 66.493 -12.905 -4.620 1.00 0.00 H new ATOM 0 HH12 ARG A 55 65.145 -13.936 -5.109 1.00 0.00 H new ATOM 0 HH21 ARG A 55 63.628 -13.937 -1.904 1.00 0.00 H new ATOM 0 HH22 ARG A 55 63.523 -14.519 -3.568 1.00 0.00 H new ATOM 972 N ASP A 56 65.047 -10.038 -4.938 1.00 0.00 N ATOM 973 CA ASP A 56 63.895 -10.479 -5.776 1.00 0.00 C ATOM 974 C ASP A 56 63.160 -9.285 -6.385 1.00 0.00 C ATOM 975 O ASP A 56 62.945 -9.226 -7.589 1.00 0.00 O ATOM 976 CB ASP A 56 62.916 -11.362 -5.002 1.00 0.00 C ATOM 977 CG ASP A 56 61.783 -11.867 -5.859 1.00 0.00 C ATOM 978 OD1 ASP A 56 61.991 -12.797 -6.661 1.00 0.00 O ATOM 979 OD2 ASP A 56 60.654 -11.373 -5.717 1.00 0.00 O ATOM 0 H ASP A 56 65.950 -10.246 -5.364 1.00 0.00 H new ATOM 0 HA ASP A 56 64.315 -11.080 -6.583 1.00 0.00 H new ATOM 0 HB2 ASP A 56 63.454 -12.211 -4.581 1.00 0.00 H new ATOM 0 HB3 ASP A 56 62.508 -10.797 -4.164 1.00 0.00 H new ATOM 984 N GLY A 57 62.761 -8.364 -5.541 1.00 0.00 N ATOM 985 CA GLY A 57 62.137 -7.161 -5.981 1.00 0.00 C ATOM 986 C GLY A 57 61.605 -6.332 -4.838 1.00 0.00 C ATOM 987 O GLY A 57 60.539 -5.731 -4.946 1.00 0.00 O ATOM 0 H GLY A 57 62.865 -8.437 -4.529 1.00 0.00 H new ATOM 0 HA2 GLY A 57 62.855 -6.570 -6.550 1.00 0.00 H new ATOM 0 HA3 GLY A 57 61.319 -7.407 -6.658 1.00 0.00 H new ATOM 991 N ASN A 58 62.333 -6.307 -3.728 1.00 0.00 N ATOM 992 CA ASN A 58 61.915 -5.531 -2.553 1.00 0.00 C ATOM 993 C ASN A 58 63.130 -4.780 -2.063 1.00 0.00 C ATOM 994 O ASN A 58 64.230 -5.275 -2.226 1.00 0.00 O ATOM 995 CB ASN A 58 61.469 -6.452 -1.444 1.00 0.00 C ATOM 996 CG ASN A 58 60.578 -7.590 -1.857 1.00 0.00 C ATOM 997 OD1 ASN A 58 59.356 -7.479 -1.857 1.00 0.00 O ATOM 998 ND2 ASN A 58 61.201 -8.698 -2.229 1.00 0.00 N ATOM 0 H ASN A 58 63.212 -6.810 -3.611 1.00 0.00 H new ATOM 0 HA ASN A 58 61.093 -4.867 -2.822 1.00 0.00 H new ATOM 0 HB2 ASN A 58 62.355 -6.866 -0.962 1.00 0.00 H new ATOM 0 HB3 ASN A 58 60.946 -5.859 -0.694 1.00 0.00 H new ATOM 0 HD21 ASN A 58 60.662 -9.509 -2.533 1.00 0.00 H new ATOM 0 HD22 ASN A 58 62.220 -8.741 -2.211 1.00 0.00 H new ATOM 1005 N PRO A 59 62.982 -3.588 -1.471 1.00 0.00 N ATOM 1006 CA PRO A 59 64.114 -2.755 -1.122 1.00 0.00 C ATOM 1007 C PRO A 59 64.820 -3.050 0.212 1.00 0.00 C ATOM 1008 O PRO A 59 64.287 -2.989 1.441 1.00 0.00 O ATOM 1009 CB PRO A 59 63.572 -1.326 -1.204 1.00 0.00 C ATOM 1010 CG PRO A 59 62.110 -1.485 -1.563 1.00 0.00 C ATOM 1011 CD PRO A 59 61.749 -2.894 -1.167 1.00 0.00 C ATOM 0 HA PRO A 59 64.932 -2.956 -1.814 1.00 0.00 H new ATOM 0 HB2 PRO A 59 63.691 -0.803 -0.255 1.00 0.00 H new ATOM 0 HB3 PRO A 59 64.103 -0.744 -1.958 1.00 0.00 H new ATOM 0 HG2 PRO A 59 61.494 -0.758 -1.033 1.00 0.00 H new ATOM 0 HG3 PRO A 59 61.948 -1.323 -2.629 1.00 0.00 H new ATOM 0 HD2 PRO A 59 61.481 -2.971 -0.113 1.00 0.00 H new ATOM 0 HD3 PRO A 59 60.906 -3.281 -1.739 1.00 0.00 H new ATOM 1019 N TYR A 60 66.022 -3.322 0.041 1.00 0.00 N ATOM 1020 CA TYR A 60 66.751 -3.604 1.102 1.00 0.00 C ATOM 1021 C TYR A 60 68.035 -2.931 0.980 1.00 0.00 C ATOM 1022 O TYR A 60 68.533 -2.631 -0.113 1.00 0.00 O ATOM 1023 CB TYR A 60 66.910 -5.088 1.318 1.00 0.00 C ATOM 1024 CG TYR A 60 65.686 -5.932 1.172 1.00 0.00 C ATOM 1025 CD1 TYR A 60 64.752 -5.948 2.135 1.00 0.00 C ATOM 1026 CD2 TYR A 60 65.493 -6.716 0.072 1.00 0.00 C ATOM 1027 CE1 TYR A 60 63.626 -6.731 2.037 1.00 0.00 C ATOM 1028 CE2 TYR A 60 64.375 -7.515 -0.042 1.00 0.00 C ATOM 1029 CZ TYR A 60 63.446 -7.511 0.961 1.00 0.00 C ATOM 1030 OH TYR A 60 62.327 -8.312 0.887 1.00 0.00 O ATOM 0 H TYR A 60 66.506 -3.348 -0.856 1.00 0.00 H new ATOM 0 HA TYR A 60 66.234 -3.238 1.989 1.00 0.00 H new ATOM 0 HB2 TYR A 60 67.659 -5.454 0.615 1.00 0.00 H new ATOM 0 HB3 TYR A 60 67.310 -5.243 2.320 1.00 0.00 H new ATOM 0 HD1 TYR A 60 64.888 -5.330 3.010 1.00 0.00 H new ATOM 0 HD2 TYR A 60 66.226 -6.711 -0.721 1.00 0.00 H new ATOM 0 HE1 TYR A 60 62.888 -6.718 2.825 1.00 0.00 H new ATOM 0 HE2 TYR A 60 64.235 -8.137 -0.914 1.00 0.00 H new ATOM 0 HH TYR A 60 61.589 -7.889 1.374 1.00 0.00 H new ATOM 1040 N ALA A 61 68.502 -2.641 2.061 1.00 0.00 N ATOM 1041 CA ALA A 61 69.705 -2.064 2.251 1.00 0.00 C ATOM 1042 C ALA A 61 70.728 -3.171 2.420 1.00 0.00 C ATOM 1043 O ALA A 61 70.421 -4.360 2.259 1.00 0.00 O ATOM 1044 CB ALA A 61 69.591 -1.296 3.499 1.00 0.00 C ATOM 0 H ALA A 61 68.005 -2.817 2.934 1.00 0.00 H new ATOM 0 HA ALA A 61 70.004 -1.422 1.423 1.00 0.00 H new ATOM 0 HB1 ALA A 61 70.539 -0.802 3.710 1.00 0.00 H new ATOM 0 HB2 ALA A 61 68.806 -0.547 3.395 1.00 0.00 H new ATOM 0 HB3 ALA A 61 69.343 -1.969 4.319 1.00 0.00 H new ATOM 1050 N VAL A 62 71.883 -2.800 2.767 1.00 0.00 N ATOM 1051 CA VAL A 62 72.947 -3.702 2.979 1.00 0.00 C ATOM 1052 C VAL A 62 73.409 -3.477 4.413 1.00 0.00 C ATOM 1053 O VAL A 62 73.880 -2.388 4.740 1.00 0.00 O ATOM 1054 CB VAL A 62 74.064 -3.415 1.930 1.00 0.00 C ATOM 1055 CG1 VAL A 62 75.317 -4.096 2.238 1.00 0.00 C ATOM 1056 CG2 VAL A 62 73.617 -3.766 0.533 1.00 0.00 C ATOM 0 H VAL A 62 72.135 -1.823 2.920 1.00 0.00 H new ATOM 0 HA VAL A 62 72.661 -4.746 2.852 1.00 0.00 H new ATOM 0 HB VAL A 62 74.251 -2.342 1.981 1.00 0.00 H new ATOM 0 HG11 VAL A 62 76.057 -3.859 1.474 1.00 0.00 H new ATOM 0 HG12 VAL A 62 75.681 -3.765 3.211 1.00 0.00 H new ATOM 0 HG13 VAL A 62 75.150 -5.173 2.260 1.00 0.00 H new ATOM 0 HG21 VAL A 62 74.421 -3.553 -0.171 1.00 0.00 H new ATOM 0 HG22 VAL A 62 73.366 -4.826 0.487 1.00 0.00 H new ATOM 0 HG23 VAL A 62 72.740 -3.174 0.272 1.00 0.00 H new ATOM 1066 N CYS A 63 73.167 -4.478 5.280 1.00 0.00 N ATOM 1067 CA CYS A 63 73.447 -4.356 6.716 1.00 0.00 C ATOM 1068 C CYS A 63 74.941 -4.131 7.048 1.00 0.00 C ATOM 1069 O CYS A 63 75.788 -4.198 6.182 1.00 0.00 O ATOM 1070 CB CYS A 63 72.943 -5.595 7.444 1.00 0.00 C ATOM 1071 SG CYS A 63 74.055 -7.034 7.350 1.00 0.00 S ATOM 0 H CYS A 63 72.777 -5.380 5.007 1.00 0.00 H new ATOM 0 HA CYS A 63 72.920 -3.464 7.055 1.00 0.00 H new ATOM 0 HB2 CYS A 63 72.783 -5.344 8.493 1.00 0.00 H new ATOM 0 HB3 CYS A 63 71.974 -5.874 7.031 1.00 0.00 H new ATOM 0 HG CYS A 63 75.134 -6.707 6.704 1.00 0.00 H new ATOM 1076 N ASP A 64 75.214 -3.955 8.351 1.00 0.00 N ATOM 1077 CA ASP A 64 76.574 -3.723 8.931 1.00 0.00 C ATOM 1078 C ASP A 64 77.606 -4.695 8.374 1.00 0.00 C ATOM 1079 O ASP A 64 78.686 -4.294 7.919 1.00 0.00 O ATOM 1080 CB ASP A 64 76.504 -3.916 10.464 1.00 0.00 C ATOM 1081 CG ASP A 64 77.854 -3.803 11.196 1.00 0.00 C ATOM 1082 OD1 ASP A 64 78.617 -4.794 11.234 1.00 0.00 O ATOM 1083 OD2 ASP A 64 78.135 -2.750 11.820 1.00 0.00 O ATOM 0 H ASP A 64 74.483 -3.968 9.062 1.00 0.00 H new ATOM 0 HA ASP A 64 76.879 -2.710 8.668 1.00 0.00 H new ATOM 0 HB2 ASP A 64 75.820 -3.175 10.878 1.00 0.00 H new ATOM 0 HB3 ASP A 64 76.076 -4.896 10.673 1.00 0.00 H new ATOM 1088 N LYS A 65 77.252 -5.959 8.398 1.00 0.00 N ATOM 1089 CA LYS A 65 78.127 -7.031 7.980 1.00 0.00 C ATOM 1090 C LYS A 65 78.334 -7.013 6.483 1.00 0.00 C ATOM 1091 O LYS A 65 79.456 -7.082 6.000 1.00 0.00 O ATOM 1092 CB LYS A 65 77.516 -8.360 8.381 1.00 0.00 C ATOM 1093 CG LYS A 65 77.276 -8.506 9.868 1.00 0.00 C ATOM 1094 CD LYS A 65 76.575 -9.808 10.188 1.00 0.00 C ATOM 1095 CE LYS A 65 77.414 -11.014 9.792 1.00 0.00 C ATOM 1096 NZ LYS A 65 76.771 -12.281 10.169 1.00 0.00 N ATOM 0 H LYS A 65 76.335 -6.277 8.713 1.00 0.00 H new ATOM 0 HA LYS A 65 79.094 -6.895 8.465 1.00 0.00 H new ATOM 0 HB2 LYS A 65 76.568 -8.485 7.857 1.00 0.00 H new ATOM 0 HB3 LYS A 65 78.172 -9.164 8.049 1.00 0.00 H new ATOM 0 HG2 LYS A 65 78.228 -8.463 10.398 1.00 0.00 H new ATOM 0 HG3 LYS A 65 76.675 -7.670 10.225 1.00 0.00 H new ATOM 0 HD2 LYS A 65 76.358 -9.851 11.255 1.00 0.00 H new ATOM 0 HD3 LYS A 65 75.619 -9.844 9.666 1.00 0.00 H new ATOM 0 HE2 LYS A 65 77.583 -11.000 8.715 1.00 0.00 H new ATOM 0 HE3 LYS A 65 78.392 -10.948 10.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 77.376 -13.076 9.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 76.632 -12.307 11.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 75.849 -12.357 9.694 1.00 0.00 H new