USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 480 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 23 GLN : amide:sc= -2.56 K(o=-4.2,f=0.17) USER MOD Set 1.2: A 72 GLN : amide:sc= -1.67 K(o=-4.2,f=0.17) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0.184 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HE2:sc= -0.843 K(o=-0.84,f=-3.4!) USER MOD Single : A 43 CYS SG : rot 180:sc= -0.468 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= -0.801 K(o=-0.8,f=-1.4) USER MOD Single : A 51 ASN : amide:sc= -1.29 K(o=-1.3,f=-0.47) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= -0.0924 USER MOD Single : A 63 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 218 N TYR A 17 1.468 -7.471 3.565 1.00 0.00 N ATOM 219 CA TYR A 17 1.180 -6.133 3.059 1.00 0.00 C ATOM 220 C TYR A 17 -0.159 -6.103 2.330 1.00 0.00 C ATOM 221 O TYR A 17 -0.518 -7.047 1.627 1.00 0.00 O ATOM 222 CB TYR A 17 2.294 -5.669 2.120 1.00 0.00 C ATOM 223 CG TYR A 17 3.683 -5.870 2.684 1.00 0.00 C ATOM 224 CD1 TYR A 17 4.295 -7.116 2.650 1.00 0.00 C ATOM 225 CD2 TYR A 17 4.384 -4.812 3.251 1.00 0.00 C ATOM 226 CE1 TYR A 17 5.564 -7.303 3.165 1.00 0.00 C ATOM 227 CE2 TYR A 17 5.653 -4.989 3.766 1.00 0.00 C ATOM 228 CZ TYR A 17 6.239 -6.237 3.722 1.00 0.00 C ATOM 229 OH TYR A 17 7.502 -6.419 4.234 1.00 0.00 O ATOM 0 HA TYR A 17 1.125 -5.455 3.910 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.212 -6.210 1.177 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.152 -4.612 1.895 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.771 -7.953 2.214 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.928 -3.834 3.289 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.025 -8.279 3.131 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.184 -4.155 4.201 1.00 0.00 H new ATOM 0 HH TYR A 17 7.837 -5.569 4.588 1.00 0.00 H new ATOM 239 N GLY A 18 -0.896 -5.010 2.502 1.00 0.00 N ATOM 240 CA GLY A 18 -2.187 -4.874 1.854 1.00 0.00 C ATOM 241 C GLY A 18 -2.066 -4.633 0.363 1.00 0.00 C ATOM 242 O GLY A 18 -0.964 -4.451 -0.154 1.00 0.00 O ATOM 0 H GLY A 18 -0.621 -4.215 3.079 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.773 -5.777 2.026 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.733 -4.048 2.309 1.00 0.00 H new ATOM 246 N GLU A 19 -3.201 -4.632 -0.329 1.00 0.00 N ATOM 247 CA GLU A 19 -3.215 -4.415 -1.771 1.00 0.00 C ATOM 248 C GLU A 19 -4.225 -3.334 -2.148 1.00 0.00 C ATOM 249 O GLU A 19 -5.363 -3.344 -1.681 1.00 0.00 O ATOM 250 CB GLU A 19 -3.547 -5.716 -2.504 1.00 0.00 C ATOM 251 CG GLU A 19 -3.410 -5.617 -4.013 1.00 0.00 C ATOM 252 CD GLU A 19 -2.013 -5.960 -4.495 1.00 0.00 C ATOM 253 OE1 GLU A 19 -1.542 -7.079 -4.199 1.00 0.00 O ATOM 254 OE2 GLU A 19 -1.392 -5.111 -5.168 1.00 0.00 O ATOM 0 H GLU A 19 -4.122 -4.779 0.085 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.221 -4.082 -2.071 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.891 -6.506 -2.139 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.567 -6.011 -2.259 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.128 -6.288 -4.484 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.662 -4.606 -4.332 1.00 0.00 H new ATOM 261 N ALA A 20 -3.798 -2.402 -2.994 1.00 0.00 N ATOM 262 CA ALA A 20 -4.663 -1.316 -3.434 1.00 0.00 C ATOM 263 C ALA A 20 -4.355 -0.917 -4.874 1.00 0.00 C ATOM 264 O ALA A 20 -3.244 -1.126 -5.362 1.00 0.00 O ATOM 265 CB ALA A 20 -4.518 -0.116 -2.510 1.00 0.00 C ATOM 0 H ALA A 20 -2.858 -2.378 -3.388 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.694 -1.668 -3.394 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.171 0.687 -2.852 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.796 -0.402 -1.496 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.484 0.228 -2.520 1.00 0.00 H new ATOM 271 N VAL A 21 -5.345 -0.340 -5.549 1.00 0.00 N ATOM 272 CA VAL A 21 -5.178 0.089 -6.932 1.00 0.00 C ATOM 273 C VAL A 21 -5.585 1.547 -7.108 1.00 0.00 C ATOM 274 O VAL A 21 -6.604 1.986 -6.575 1.00 0.00 O ATOM 275 CB VAL A 21 -6.006 -0.785 -7.893 1.00 0.00 C ATOM 276 CG1 VAL A 21 -6.156 -0.098 -9.243 1.00 0.00 C ATOM 277 CG2 VAL A 21 -5.368 -2.156 -8.051 1.00 0.00 C ATOM 0 H VAL A 21 -6.270 -0.159 -5.160 1.00 0.00 H new ATOM 0 HA VAL A 21 -4.121 -0.020 -7.173 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.001 -0.920 -7.468 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.744 -0.730 -9.909 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.661 0.859 -9.110 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.170 0.070 -9.677 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.967 -2.759 -8.733 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.361 -2.045 -8.453 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.318 -2.648 -7.080 1.00 0.00 H new ATOM 287 N ALA A 22 -4.782 2.294 -7.859 1.00 0.00 N ATOM 288 CA ALA A 22 -5.061 3.702 -8.108 1.00 0.00 C ATOM 289 C ALA A 22 -6.298 3.872 -8.983 1.00 0.00 C ATOM 290 O ALA A 22 -6.345 3.377 -10.108 1.00 0.00 O ATOM 291 CB ALA A 22 -3.858 4.371 -8.757 1.00 0.00 C ATOM 0 H ALA A 22 -3.933 1.947 -8.305 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.258 4.182 -7.149 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.080 5.423 -8.938 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.996 4.291 -8.095 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.635 3.879 -9.704 1.00 0.00 H new ATOM 297 N GLN A 23 -7.296 4.573 -8.457 1.00 0.00 N ATOM 298 CA GLN A 23 -8.535 4.805 -9.191 1.00 0.00 C ATOM 299 C GLN A 23 -8.472 6.120 -9.961 1.00 0.00 C ATOM 300 O GLN A 23 -9.059 6.249 -11.037 1.00 0.00 O ATOM 301 CB GLN A 23 -9.727 4.820 -8.231 1.00 0.00 C ATOM 302 CG GLN A 23 -9.998 3.475 -7.579 1.00 0.00 C ATOM 303 CD GLN A 23 -10.146 2.355 -8.590 1.00 0.00 C ATOM 304 OE1 GLN A 23 -11.029 2.389 -9.447 1.00 0.00 O ATOM 305 NE2 GLN A 23 -9.279 1.354 -8.496 1.00 0.00 N ATOM 0 H GLN A 23 -7.272 4.990 -7.526 1.00 0.00 H new ATOM 0 HA GLN A 23 -8.663 3.991 -9.905 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -9.547 5.562 -7.453 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -10.617 5.137 -8.775 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -9.183 3.237 -6.895 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -10.907 3.542 -6.981 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.563 1.366 -7.770 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.329 0.573 -9.150 1.00 0.00 H new ATOM 314 N TYR A 24 -7.759 7.093 -9.406 1.00 0.00 N ATOM 315 CA TYR A 24 -7.621 8.398 -10.041 1.00 0.00 C ATOM 316 C TYR A 24 -6.182 8.897 -9.957 1.00 0.00 C ATOM 317 O TYR A 24 -5.544 8.813 -8.906 1.00 0.00 O ATOM 318 CB TYR A 24 -8.563 9.409 -9.384 1.00 0.00 C ATOM 319 CG TYR A 24 -9.991 8.926 -9.277 1.00 0.00 C ATOM 320 CD1 TYR A 24 -10.386 8.084 -8.245 1.00 0.00 C ATOM 321 CD2 TYR A 24 -10.947 9.313 -10.209 1.00 0.00 C ATOM 322 CE1 TYR A 24 -11.690 7.639 -8.144 1.00 0.00 C ATOM 323 CE2 TYR A 24 -12.254 8.874 -10.115 1.00 0.00 C ATOM 324 CZ TYR A 24 -12.620 8.038 -9.081 1.00 0.00 C ATOM 325 OH TYR A 24 -13.921 7.598 -8.984 1.00 0.00 O ATOM 0 H TYR A 24 -7.267 7.003 -8.517 1.00 0.00 H new ATOM 0 HA TYR A 24 -7.887 8.292 -11.093 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -8.192 9.643 -8.386 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.544 10.336 -9.957 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -9.661 7.772 -7.508 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.664 9.968 -11.020 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -11.979 6.983 -7.336 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -12.985 9.184 -10.847 1.00 0.00 H new ATOM 0 HH TYR A 24 -14.448 7.971 -9.721 1.00 0.00 H new ATOM 335 N THR A 25 -5.676 9.417 -11.070 1.00 0.00 N ATOM 336 CA THR A 25 -4.313 9.929 -11.124 1.00 0.00 C ATOM 337 C THR A 25 -4.119 11.082 -10.146 1.00 0.00 C ATOM 338 O THR A 25 -4.686 12.160 -10.323 1.00 0.00 O ATOM 339 CB THR A 25 -3.948 10.407 -12.542 1.00 0.00 C ATOM 340 OG1 THR A 25 -4.193 9.362 -13.490 1.00 0.00 O ATOM 341 CG2 THR A 25 -2.489 10.830 -12.612 1.00 0.00 C ATOM 0 H THR A 25 -6.190 9.495 -11.947 1.00 0.00 H new ATOM 0 HA THR A 25 -3.655 9.106 -10.845 1.00 0.00 H new ATOM 0 HB THR A 25 -4.571 11.268 -12.782 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.960 9.675 -14.389 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.255 11.164 -13.623 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.313 11.646 -11.911 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.852 9.984 -12.352 1.00 0.00 H new ATOM 349 N PHE A 26 -3.314 10.848 -9.115 1.00 0.00 N ATOM 350 CA PHE A 26 -3.046 11.868 -8.109 1.00 0.00 C ATOM 351 C PHE A 26 -1.779 12.647 -8.448 1.00 0.00 C ATOM 352 O PHE A 26 -0.998 12.241 -9.309 1.00 0.00 O ATOM 353 CB PHE A 26 -2.909 11.226 -6.726 1.00 0.00 C ATOM 354 CG PHE A 26 -2.641 12.217 -5.629 1.00 0.00 C ATOM 355 CD1 PHE A 26 -3.667 12.996 -5.117 1.00 0.00 C ATOM 356 CD2 PHE A 26 -1.366 12.369 -5.110 1.00 0.00 C ATOM 357 CE1 PHE A 26 -3.423 13.909 -4.108 1.00 0.00 C ATOM 358 CE2 PHE A 26 -1.117 13.280 -4.101 1.00 0.00 C ATOM 359 CZ PHE A 26 -2.147 14.051 -3.599 1.00 0.00 C ATOM 0 H PHE A 26 -2.836 9.961 -8.955 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.886 12.562 -8.099 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -3.824 10.680 -6.496 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -2.100 10.496 -6.751 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.667 12.889 -5.510 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.557 11.768 -5.498 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.230 14.511 -3.718 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.118 13.389 -3.705 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.955 14.763 -2.810 1.00 0.00 H new ATOM 369 N LYS A 27 -1.582 13.770 -7.766 1.00 0.00 N ATOM 370 CA LYS A 27 -0.411 14.609 -7.992 1.00 0.00 C ATOM 371 C LYS A 27 -0.017 15.349 -6.719 1.00 0.00 C ATOM 372 O LYS A 27 -0.715 16.264 -6.280 1.00 0.00 O ATOM 373 CB LYS A 27 -0.686 15.612 -9.114 1.00 0.00 C ATOM 374 CG LYS A 27 0.467 16.567 -9.373 1.00 0.00 C ATOM 375 CD LYS A 27 0.188 17.468 -10.563 1.00 0.00 C ATOM 376 CE LYS A 27 1.458 18.135 -11.067 1.00 0.00 C ATOM 377 NZ LYS A 27 1.163 19.325 -11.913 1.00 0.00 N ATOM 0 H LYS A 27 -2.219 14.121 -7.051 1.00 0.00 H new ATOM 0 HA LYS A 27 0.416 13.963 -8.285 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.908 15.066 -10.031 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.576 16.190 -8.864 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.641 17.177 -8.487 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.379 15.998 -9.553 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.260 16.883 -11.366 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.538 18.231 -10.281 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.071 18.436 -10.218 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.042 17.416 -11.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.055 19.751 -12.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.599 19.034 -12.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.628 20.022 -11.357 1.00 0.00 H new ATOM 391 N GLY A 28 1.106 14.951 -6.130 1.00 0.00 N ATOM 392 CA GLY A 28 1.573 15.589 -4.914 1.00 0.00 C ATOM 393 C GLY A 28 3.034 15.984 -4.991 1.00 0.00 C ATOM 394 O GLY A 28 3.884 15.178 -5.371 1.00 0.00 O ATOM 0 H GLY A 28 1.701 14.197 -6.474 1.00 0.00 H new ATOM 0 HA2 GLY A 28 0.970 16.476 -4.718 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.427 14.912 -4.073 1.00 0.00 H new ATOM 398 N ASP A 29 3.329 17.228 -4.631 1.00 0.00 N ATOM 399 CA ASP A 29 4.698 17.730 -4.662 1.00 0.00 C ATOM 400 C ASP A 29 5.412 17.441 -3.344 1.00 0.00 C ATOM 401 O ASP A 29 6.619 17.197 -3.322 1.00 0.00 O ATOM 402 CB ASP A 29 4.708 19.234 -4.941 1.00 0.00 C ATOM 403 CG ASP A 29 5.987 19.690 -5.613 1.00 0.00 C ATOM 404 OD1 ASP A 29 6.454 18.992 -6.537 1.00 0.00 O ATOM 405 OD2 ASP A 29 6.522 20.745 -5.215 1.00 0.00 O ATOM 0 H ASP A 29 2.638 17.908 -4.314 1.00 0.00 H new ATOM 0 HA ASP A 29 5.228 17.216 -5.464 1.00 0.00 H new ATOM 0 HB2 ASP A 29 3.858 19.489 -5.574 1.00 0.00 H new ATOM 0 HB3 ASP A 29 4.581 19.775 -4.003 1.00 0.00 H new ATOM 410 N LEU A 30 4.659 17.471 -2.251 1.00 0.00 N ATOM 411 CA LEU A 30 5.220 17.213 -0.929 1.00 0.00 C ATOM 412 C LEU A 30 5.663 15.759 -0.800 1.00 0.00 C ATOM 413 O LEU A 30 5.050 14.861 -1.375 1.00 0.00 O ATOM 414 CB LEU A 30 4.194 17.545 0.156 1.00 0.00 C ATOM 415 CG LEU A 30 3.766 19.010 0.250 1.00 0.00 C ATOM 416 CD1 LEU A 30 2.585 19.161 1.196 1.00 0.00 C ATOM 417 CD2 LEU A 30 4.931 19.877 0.707 1.00 0.00 C ATOM 0 H LEU A 30 3.659 17.671 -2.253 1.00 0.00 H new ATOM 0 HA LEU A 30 6.094 17.852 -0.801 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.305 16.938 -0.015 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.604 17.245 1.120 1.00 0.00 H new ATOM 0 HG LEU A 30 3.457 19.343 -0.741 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.294 20.210 1.250 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.746 18.571 0.828 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.867 18.811 2.189 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.609 20.916 0.768 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.270 19.544 1.688 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.750 19.793 -0.008 1.00 0.00 H new ATOM 429 N GLU A 31 6.729 15.536 -0.037 1.00 0.00 N ATOM 430 CA GLU A 31 7.252 14.191 0.168 1.00 0.00 C ATOM 431 C GLU A 31 6.135 13.226 0.555 1.00 0.00 C ATOM 432 O GLU A 31 5.918 12.211 -0.107 1.00 0.00 O ATOM 433 CB GLU A 31 8.331 14.199 1.253 1.00 0.00 C ATOM 434 CG GLU A 31 9.217 12.965 1.241 1.00 0.00 C ATOM 435 CD GLU A 31 9.883 12.739 -0.104 1.00 0.00 C ATOM 436 OE1 GLU A 31 9.992 13.709 -0.882 1.00 0.00 O ATOM 437 OE2 GLU A 31 10.295 11.591 -0.375 1.00 0.00 O ATOM 0 H GLU A 31 7.246 16.269 0.449 1.00 0.00 H new ATOM 0 HA GLU A 31 7.692 13.854 -0.770 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.954 15.084 1.127 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.852 14.282 2.229 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.983 13.065 2.010 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.619 12.090 1.498 1.00 0.00 H new ATOM 444 N VAL A 32 5.427 13.551 1.633 1.00 0.00 N ATOM 445 CA VAL A 32 4.331 12.715 2.108 1.00 0.00 C ATOM 446 C VAL A 32 3.317 12.453 1.000 1.00 0.00 C ATOM 447 O VAL A 32 2.874 11.323 0.805 1.00 0.00 O ATOM 448 CB VAL A 32 3.610 13.362 3.306 1.00 0.00 C ATOM 449 CG1 VAL A 32 4.509 13.359 4.534 1.00 0.00 C ATOM 450 CG2 VAL A 32 3.168 14.775 2.960 1.00 0.00 C ATOM 0 H VAL A 32 5.593 14.387 2.193 1.00 0.00 H new ATOM 0 HA VAL A 32 4.770 11.769 2.425 1.00 0.00 H new ATOM 0 HB VAL A 32 2.721 12.775 3.536 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.984 13.820 5.371 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.771 12.333 4.791 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.417 13.923 4.321 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.660 15.218 3.817 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.040 15.377 2.704 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.486 14.745 2.110 1.00 0.00 H new ATOM 460 N GLU A 33 2.956 13.509 0.276 1.00 0.00 N ATOM 461 CA GLU A 33 1.994 13.393 -0.813 1.00 0.00 C ATOM 462 C GLU A 33 2.595 12.632 -1.992 1.00 0.00 C ATOM 463 O GLU A 33 3.145 13.232 -2.917 1.00 0.00 O ATOM 464 CB GLU A 33 1.535 14.781 -1.268 1.00 0.00 C ATOM 465 CG GLU A 33 0.951 15.625 -0.149 1.00 0.00 C ATOM 466 CD GLU A 33 -0.407 15.129 0.308 1.00 0.00 C ATOM 467 OE1 GLU A 33 -1.375 15.249 -0.471 1.00 0.00 O ATOM 468 OE2 GLU A 33 -0.502 14.622 1.445 1.00 0.00 O ATOM 0 H GLU A 33 3.315 14.452 0.424 1.00 0.00 H new ATOM 0 HA GLU A 33 1.133 12.836 -0.445 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.382 15.309 -1.706 1.00 0.00 H new ATOM 0 HB3 GLU A 33 0.789 14.668 -2.054 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.638 15.624 0.698 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.862 16.658 -0.486 1.00 0.00 H new ATOM 475 N LEU A 34 2.486 11.309 -1.952 1.00 0.00 N ATOM 476 CA LEU A 34 3.020 10.465 -3.015 1.00 0.00 C ATOM 477 C LEU A 34 2.182 10.593 -4.284 1.00 0.00 C ATOM 478 O LEU A 34 0.974 10.823 -4.221 1.00 0.00 O ATOM 479 CB LEU A 34 3.061 9.005 -2.562 1.00 0.00 C ATOM 480 CG LEU A 34 3.080 7.957 -3.676 1.00 0.00 C ATOM 481 CD1 LEU A 34 4.453 7.895 -4.327 1.00 0.00 C ATOM 482 CD2 LEU A 34 2.684 6.593 -3.131 1.00 0.00 C ATOM 0 H LEU A 34 2.033 10.797 -1.195 1.00 0.00 H new ATOM 0 HA LEU A 34 4.034 10.799 -3.236 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.946 8.863 -1.941 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.194 8.817 -1.929 1.00 0.00 H new ATOM 0 HG LEU A 34 2.354 8.248 -4.435 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.448 7.144 -5.117 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.698 8.868 -4.753 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.199 7.628 -3.578 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.703 5.860 -3.937 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.386 6.295 -2.352 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.679 6.646 -2.712 1.00 0.00 H new ATOM 494 N SER A 35 2.830 10.440 -5.434 1.00 0.00 N ATOM 495 CA SER A 35 2.146 10.539 -6.716 1.00 0.00 C ATOM 496 C SER A 35 2.063 9.176 -7.397 1.00 0.00 C ATOM 497 O SER A 35 3.014 8.394 -7.361 1.00 0.00 O ATOM 498 CB SER A 35 2.868 11.534 -7.629 1.00 0.00 C ATOM 499 OG SER A 35 3.212 12.714 -6.924 1.00 0.00 O ATOM 0 H SER A 35 3.829 10.247 -5.503 1.00 0.00 H new ATOM 0 HA SER A 35 1.133 10.895 -6.531 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.769 11.073 -8.035 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.229 11.785 -8.476 1.00 0.00 H new ATOM 0 HG SER A 35 3.673 13.333 -7.528 1.00 0.00 H new ATOM 505 N PHE A 36 0.920 8.898 -8.015 1.00 0.00 N ATOM 506 CA PHE A 36 0.713 7.629 -8.701 1.00 0.00 C ATOM 507 C PHE A 36 -0.294 7.784 -9.837 1.00 0.00 C ATOM 508 O PHE A 36 -1.132 8.687 -9.820 1.00 0.00 O ATOM 509 CB PHE A 36 0.226 6.565 -7.715 1.00 0.00 C ATOM 510 CG PHE A 36 -0.990 6.980 -6.937 1.00 0.00 C ATOM 511 CD1 PHE A 36 -2.183 7.254 -7.585 1.00 0.00 C ATOM 512 CD2 PHE A 36 -0.938 7.096 -5.557 1.00 0.00 C ATOM 513 CE1 PHE A 36 -3.304 7.636 -6.871 1.00 0.00 C ATOM 514 CE2 PHE A 36 -2.054 7.477 -4.838 1.00 0.00 C ATOM 515 CZ PHE A 36 -3.239 7.749 -5.496 1.00 0.00 C ATOM 0 H PHE A 36 0.124 9.534 -8.055 1.00 0.00 H new ATOM 0 HA PHE A 36 1.667 7.313 -9.124 1.00 0.00 H new ATOM 0 HB2 PHE A 36 0.002 5.649 -8.262 1.00 0.00 H new ATOM 0 HB3 PHE A 36 1.031 6.331 -7.018 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.238 7.168 -8.660 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -0.014 6.886 -5.038 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.229 7.846 -7.388 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -2.001 7.562 -3.763 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.112 8.049 -4.936 1.00 0.00 H new ATOM 525 N ARG A 37 -0.205 6.899 -10.825 1.00 0.00 N ATOM 526 CA ARG A 37 -1.106 6.938 -11.970 1.00 0.00 C ATOM 527 C ARG A 37 -2.242 5.932 -11.804 1.00 0.00 C ATOM 528 O ARG A 37 -2.201 5.074 -10.921 1.00 0.00 O ATOM 529 CB ARG A 37 -0.339 6.647 -13.260 1.00 0.00 C ATOM 530 CG ARG A 37 0.330 7.873 -13.862 1.00 0.00 C ATOM 531 CD ARG A 37 0.777 7.618 -15.292 1.00 0.00 C ATOM 532 NE ARG A 37 -0.340 7.648 -16.230 1.00 0.00 N ATOM 533 CZ ARG A 37 -0.200 7.850 -17.536 1.00 0.00 C ATOM 534 NH1 ARG A 37 1.005 8.038 -18.055 1.00 0.00 N ATOM 535 NH2 ARG A 37 -1.268 7.863 -18.324 1.00 0.00 N ATOM 0 H ARG A 37 0.482 6.146 -10.855 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.535 7.938 -12.028 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.420 5.892 -13.058 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.025 6.222 -13.992 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.363 8.714 -13.841 1.00 0.00 H new ATOM 0 HG3 ARG A 37 1.191 8.154 -13.255 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.512 8.369 -15.581 1.00 0.00 H new ATOM 0 HD3 ARG A 37 1.272 6.649 -15.349 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.281 7.506 -15.863 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.827 8.028 -17.452 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.110 8.193 -19.058 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.196 7.718 -17.927 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -1.160 8.018 -19.326 1.00 0.00 H new ATOM 549 N LYS A 38 -3.254 6.044 -12.656 1.00 0.00 N ATOM 550 CA LYS A 38 -4.401 5.145 -12.605 1.00 0.00 C ATOM 551 C LYS A 38 -3.999 3.728 -12.999 1.00 0.00 C ATOM 552 O LYS A 38 -3.332 3.520 -14.012 1.00 0.00 O ATOM 553 CB LYS A 38 -5.511 5.648 -13.532 1.00 0.00 C ATOM 554 CG LYS A 38 -6.770 4.799 -13.489 1.00 0.00 C ATOM 555 CD LYS A 38 -7.602 4.972 -14.749 1.00 0.00 C ATOM 556 CE LYS A 38 -8.934 4.244 -14.641 1.00 0.00 C ATOM 557 NZ LYS A 38 -9.738 4.372 -15.888 1.00 0.00 N ATOM 0 H LYS A 38 -3.304 6.749 -13.391 1.00 0.00 H new ATOM 0 HA LYS A 38 -4.772 5.127 -11.580 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -5.764 6.673 -13.259 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -5.135 5.674 -14.555 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.499 3.750 -13.372 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.365 5.073 -12.618 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -7.779 6.033 -14.927 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -7.047 4.593 -15.608 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -8.756 3.190 -14.430 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -9.500 4.646 -13.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.638 3.863 -15.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -9.930 5.377 -16.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -9.208 3.966 -16.686 1.00 0.00 H new ATOM 571 N GLY A 39 -4.411 2.754 -12.192 1.00 0.00 N ATOM 572 CA GLY A 39 -4.085 1.368 -12.474 1.00 0.00 C ATOM 573 C GLY A 39 -2.910 0.871 -11.656 1.00 0.00 C ATOM 574 O GLY A 39 -2.926 -0.253 -11.156 1.00 0.00 O ATOM 0 H GLY A 39 -4.965 2.901 -11.348 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.955 0.744 -12.270 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.857 1.260 -13.534 1.00 0.00 H new ATOM 578 N GLU A 40 -1.887 1.711 -11.521 1.00 0.00 N ATOM 579 CA GLU A 40 -0.698 1.347 -10.759 1.00 0.00 C ATOM 580 C GLU A 40 -1.077 0.605 -9.480 1.00 0.00 C ATOM 581 O GLU A 40 -2.152 0.819 -8.920 1.00 0.00 O ATOM 582 CB GLU A 40 0.115 2.596 -10.415 1.00 0.00 C ATOM 583 CG GLU A 40 0.893 3.160 -11.593 1.00 0.00 C ATOM 584 CD GLU A 40 0.049 3.273 -12.848 1.00 0.00 C ATOM 585 OE1 GLU A 40 -1.023 3.911 -12.786 1.00 0.00 O ATOM 586 OE2 GLU A 40 0.461 2.724 -13.892 1.00 0.00 O ATOM 0 H GLU A 40 -1.858 2.646 -11.928 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.091 0.685 -11.376 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.558 3.364 -10.034 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.812 2.356 -9.612 1.00 0.00 H new ATOM 0 HG2 GLU A 40 1.280 4.144 -11.330 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.754 2.522 -11.794 1.00 0.00 H new ATOM 593 N HIS A 41 -0.185 -0.269 -9.024 1.00 0.00 N ATOM 594 CA HIS A 41 -0.423 -1.043 -7.812 1.00 0.00 C ATOM 595 C HIS A 41 0.500 -0.589 -6.686 1.00 0.00 C ATOM 596 O HIS A 41 1.722 -0.705 -6.787 1.00 0.00 O ATOM 597 CB HIS A 41 -0.219 -2.534 -8.084 1.00 0.00 C ATOM 598 CG HIS A 41 -1.449 -3.225 -8.585 1.00 0.00 C ATOM 599 ND1 HIS A 41 -1.991 -4.335 -7.972 1.00 0.00 N ATOM 600 CD2 HIS A 41 -2.245 -2.958 -9.646 1.00 0.00 C ATOM 601 CE1 HIS A 41 -3.067 -4.721 -8.635 1.00 0.00 C ATOM 602 NE2 HIS A 41 -3.244 -3.902 -9.655 1.00 0.00 N ATOM 0 H HIS A 41 0.709 -0.458 -9.476 1.00 0.00 H new ATOM 0 HA HIS A 41 -1.455 -0.876 -7.502 1.00 0.00 H new ATOM 0 HB2 HIS A 41 0.580 -2.655 -8.816 1.00 0.00 H new ATOM 0 HB3 HIS A 41 0.113 -3.020 -7.167 1.00 0.00 H new ATOM 0 HD1 HIS A 41 -1.619 -4.788 -7.137 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -2.119 -2.153 -10.354 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -3.695 -5.563 -8.385 1.00 0.00 H new ATOM 611 N ILE A 42 -0.091 -0.070 -5.615 1.00 0.00 N ATOM 612 CA ILE A 42 0.679 0.401 -4.470 1.00 0.00 C ATOM 613 C ILE A 42 0.546 -0.553 -3.288 1.00 0.00 C ATOM 614 O ILE A 42 -0.559 -0.816 -2.812 1.00 0.00 O ATOM 615 CB ILE A 42 0.234 1.810 -4.034 1.00 0.00 C ATOM 616 CG1 ILE A 42 0.076 2.719 -5.253 1.00 0.00 C ATOM 617 CG2 ILE A 42 1.234 2.399 -3.050 1.00 0.00 C ATOM 618 CD1 ILE A 42 -0.930 3.830 -5.052 1.00 0.00 C ATOM 0 H ILE A 42 -1.101 0.035 -5.516 1.00 0.00 H new ATOM 0 HA ILE A 42 1.722 0.440 -4.785 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.733 1.733 -3.536 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.044 3.156 -5.498 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.227 2.116 -6.109 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.907 3.395 -2.751 1.00 0.00 H new ATOM 0 HG22 ILE A 42 1.299 1.759 -2.170 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.214 2.466 -3.523 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.990 4.435 -5.957 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.908 3.400 -4.837 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.618 4.457 -4.217 1.00 0.00 H new ATOM 630 N CYS A 43 1.677 -1.064 -2.817 1.00 0.00 N ATOM 631 CA CYS A 43 1.687 -1.987 -1.688 1.00 0.00 C ATOM 632 C CYS A 43 1.550 -1.235 -0.368 1.00 0.00 C ATOM 633 O CYS A 43 2.335 -0.333 -0.071 1.00 0.00 O ATOM 634 CB CYS A 43 2.976 -2.811 -1.687 1.00 0.00 C ATOM 635 SG CYS A 43 2.800 -4.458 -0.962 1.00 0.00 S ATOM 0 H CYS A 43 2.599 -0.855 -3.199 1.00 0.00 H new ATOM 0 HA CYS A 43 0.835 -2.658 -1.793 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.330 -2.913 -2.713 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.743 -2.265 -1.138 1.00 0.00 H new ATOM 0 HG CYS A 43 3.942 -5.077 -1.009 1.00 0.00 H new ATOM 641 N LEU A 44 0.548 -1.609 0.419 1.00 0.00 N ATOM 642 CA LEU A 44 0.306 -0.968 1.707 1.00 0.00 C ATOM 643 C LEU A 44 1.283 -1.479 2.760 1.00 0.00 C ATOM 644 O LEU A 44 1.220 -2.638 3.171 1.00 0.00 O ATOM 645 CB LEU A 44 -1.132 -1.222 2.163 1.00 0.00 C ATOM 646 CG LEU A 44 -2.231 -0.783 1.195 1.00 0.00 C ATOM 647 CD1 LEU A 44 -3.590 -1.271 1.673 1.00 0.00 C ATOM 648 CD2 LEU A 44 -2.230 0.731 1.039 1.00 0.00 C ATOM 0 H LEU A 44 -0.110 -2.353 0.188 1.00 0.00 H new ATOM 0 HA LEU A 44 0.458 0.105 1.586 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.248 -2.289 2.353 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.286 -0.710 3.113 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.030 -1.229 0.221 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.360 -0.949 0.971 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.586 -2.359 1.732 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.800 -0.855 2.658 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.018 1.026 0.347 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.406 1.197 2.009 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.265 1.056 0.650 1.00 0.00 H new ATOM 660 N ILE A 45 2.185 -0.605 3.196 1.00 0.00 N ATOM 661 CA ILE A 45 3.174 -0.966 4.204 1.00 0.00 C ATOM 662 C ILE A 45 2.584 -0.880 5.609 1.00 0.00 C ATOM 663 O ILE A 45 2.338 -1.899 6.253 1.00 0.00 O ATOM 664 CB ILE A 45 4.416 -0.059 4.125 1.00 0.00 C ATOM 665 CG1 ILE A 45 5.085 -0.195 2.756 1.00 0.00 C ATOM 666 CG2 ILE A 45 5.396 -0.406 5.237 1.00 0.00 C ATOM 667 CD1 ILE A 45 5.970 0.980 2.398 1.00 0.00 C ATOM 0 H ILE A 45 2.251 0.358 2.867 1.00 0.00 H new ATOM 0 HA ILE A 45 3.472 -1.994 3.999 1.00 0.00 H new ATOM 0 HB ILE A 45 4.102 0.977 4.254 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.682 -1.107 2.741 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.314 -0.305 1.993 1.00 0.00 H new ATOM 0 HG21 ILE A 45 6.269 0.243 5.168 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.914 -0.265 6.204 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.708 -1.445 5.136 1.00 0.00 H new ATOM 0 HD11 ILE A 45 6.412 0.817 1.415 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.374 1.892 2.381 1.00 0.00 H new ATOM 0 HD13 ILE A 45 6.762 1.078 3.140 1.00 0.00 H new ATOM 679 N ARG A 46 2.357 0.344 6.074 1.00 0.00 N ATOM 680 CA ARG A 46 1.795 0.564 7.401 1.00 0.00 C ATOM 681 C ARG A 46 0.784 1.707 7.381 1.00 0.00 C ATOM 682 O ARG A 46 1.155 2.876 7.273 1.00 0.00 O ATOM 683 CB ARG A 46 2.908 0.870 8.405 1.00 0.00 C ATOM 684 CG ARG A 46 3.836 -0.306 8.664 1.00 0.00 C ATOM 685 CD ARG A 46 3.166 -1.365 9.523 1.00 0.00 C ATOM 686 NE ARG A 46 2.684 -0.820 10.790 1.00 0.00 N ATOM 687 CZ ARG A 46 3.478 -0.538 11.817 1.00 0.00 C ATOM 688 NH1 ARG A 46 4.784 -0.748 11.727 1.00 0.00 N ATOM 689 NH2 ARG A 46 2.966 -0.044 12.936 1.00 0.00 N ATOM 0 H ARG A 46 2.553 1.198 5.552 1.00 0.00 H new ATOM 0 HA ARG A 46 1.281 -0.347 7.706 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.496 1.711 8.038 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.459 1.182 9.348 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.141 -0.746 7.715 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.742 0.046 9.158 1.00 0.00 H new ATOM 0 HD2 ARG A 46 2.331 -1.801 8.975 1.00 0.00 H new ATOM 0 HD3 ARG A 46 3.872 -2.171 9.721 1.00 0.00 H new ATOM 0 HE ARG A 46 1.684 -0.647 10.891 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.182 -1.127 10.868 1.00 0.00 H new ATOM 0 HH12 ARG A 46 5.391 -0.530 12.517 1.00 0.00 H new ATOM 0 HH21 ARG A 46 1.962 0.120 13.009 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.576 0.172 13.724 1.00 0.00 H new ATOM 703 N LYS A 47 -0.494 1.361 7.484 1.00 0.00 N ATOM 704 CA LYS A 47 -1.560 2.358 7.479 1.00 0.00 C ATOM 705 C LYS A 47 -1.200 3.544 8.367 1.00 0.00 C ATOM 706 O LYS A 47 -1.031 3.398 9.577 1.00 0.00 O ATOM 707 CB LYS A 47 -2.873 1.732 7.953 1.00 0.00 C ATOM 708 CG LYS A 47 -4.107 2.493 7.502 1.00 0.00 C ATOM 709 CD LYS A 47 -5.320 1.582 7.408 1.00 0.00 C ATOM 710 CE LYS A 47 -6.059 1.499 8.734 1.00 0.00 C ATOM 711 NZ LYS A 47 -7.494 1.146 8.549 1.00 0.00 N ATOM 0 H LYS A 47 -0.818 0.398 7.572 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.683 2.717 6.457 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.932 0.708 7.583 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.868 1.678 9.042 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.312 3.303 8.202 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.919 2.951 6.531 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.995 1.952 6.637 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.004 0.584 7.103 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.581 0.754 9.370 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.984 2.455 9.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.962 1.099 9.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.957 1.870 7.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.566 0.222 8.078 1.00 0.00 H new ATOM 725 N VAL A 48 -1.084 4.720 7.758 1.00 0.00 N ATOM 726 CA VAL A 48 -0.748 5.932 8.493 1.00 0.00 C ATOM 727 C VAL A 48 -1.954 6.466 9.257 1.00 0.00 C ATOM 728 O VAL A 48 -1.811 7.074 10.316 1.00 0.00 O ATOM 729 CB VAL A 48 -0.224 7.033 7.551 1.00 0.00 C ATOM 730 CG1 VAL A 48 -1.322 7.496 6.607 1.00 0.00 C ATOM 731 CG2 VAL A 48 0.330 8.201 8.354 1.00 0.00 C ATOM 0 H VAL A 48 -1.218 4.858 6.756 1.00 0.00 H new ATOM 0 HA VAL A 48 0.037 5.664 9.200 1.00 0.00 H new ATOM 0 HB VAL A 48 0.586 6.618 6.950 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.933 8.274 5.950 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.666 6.653 6.008 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.156 7.894 7.186 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.696 8.970 7.673 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.458 8.617 8.982 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.150 7.854 8.983 1.00 0.00 H new ATOM 741 N ASN A 49 -3.143 6.232 8.711 1.00 0.00 N ATOM 742 CA ASN A 49 -4.377 6.689 9.342 1.00 0.00 C ATOM 743 C ASN A 49 -5.584 5.944 8.778 1.00 0.00 C ATOM 744 O ASN A 49 -5.481 5.252 7.766 1.00 0.00 O ATOM 745 CB ASN A 49 -4.552 8.194 9.136 1.00 0.00 C ATOM 746 CG ASN A 49 -3.899 9.008 10.236 1.00 0.00 C ATOM 747 OD1 ASN A 49 -3.988 8.663 11.415 1.00 0.00 O ATOM 748 ND2 ASN A 49 -3.238 10.096 9.855 1.00 0.00 N ATOM 0 H ASN A 49 -3.279 5.729 7.834 1.00 0.00 H new ATOM 0 HA ASN A 49 -4.309 6.480 10.410 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -4.124 8.478 8.175 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -5.615 8.431 9.095 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -2.778 10.683 10.551 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -3.190 10.344 8.867 1.00 0.00 H new ATOM 755 N GLU A 50 -6.725 6.092 9.443 1.00 0.00 N ATOM 756 CA GLU A 50 -7.952 5.432 9.008 1.00 0.00 C ATOM 757 C GLU A 50 -8.454 6.027 7.695 1.00 0.00 C ATOM 758 O GLU A 50 -9.394 5.516 7.090 1.00 0.00 O ATOM 759 CB GLU A 50 -9.033 5.558 10.084 1.00 0.00 C ATOM 760 CG GLU A 50 -9.368 6.995 10.446 1.00 0.00 C ATOM 761 CD GLU A 50 -10.328 7.093 11.615 1.00 0.00 C ATOM 762 OE1 GLU A 50 -9.883 6.900 12.766 1.00 0.00 O ATOM 763 OE2 GLU A 50 -11.525 7.363 11.380 1.00 0.00 O ATOM 0 H GLU A 50 -6.826 6.661 10.283 1.00 0.00 H new ATOM 0 HA GLU A 50 -7.730 4.377 8.847 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.938 5.059 9.738 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -8.703 5.034 10.981 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.449 7.528 10.690 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -9.805 7.492 9.580 1.00 0.00 H new ATOM 770 N ASN A 51 -7.818 7.112 7.263 1.00 0.00 N ATOM 771 CA ASN A 51 -8.201 7.778 6.023 1.00 0.00 C ATOM 772 C ASN A 51 -7.044 7.781 5.029 1.00 0.00 C ATOM 773 O ASN A 51 -7.252 7.700 3.818 1.00 0.00 O ATOM 774 CB ASN A 51 -8.648 9.213 6.308 1.00 0.00 C ATOM 775 CG ASN A 51 -9.678 9.288 7.418 1.00 0.00 C ATOM 776 OD1 ASN A 51 -10.873 9.111 7.184 1.00 0.00 O ATOM 777 ND2 ASN A 51 -9.217 9.554 8.635 1.00 0.00 N ATOM 0 H ASN A 51 -7.036 7.548 7.753 1.00 0.00 H new ATOM 0 HA ASN A 51 -9.032 7.227 5.584 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -7.780 9.814 6.580 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -9.065 9.648 5.400 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -9.863 9.619 9.422 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -8.217 9.694 8.782 1.00 0.00 H new ATOM 784 N TRP A 52 -5.826 7.876 5.548 1.00 0.00 N ATOM 785 CA TRP A 52 -4.635 7.890 4.706 1.00 0.00 C ATOM 786 C TRP A 52 -3.898 6.558 4.784 1.00 0.00 C ATOM 787 O TRP A 52 -4.080 5.791 5.730 1.00 0.00 O ATOM 788 CB TRP A 52 -3.702 9.028 5.125 1.00 0.00 C ATOM 789 CG TRP A 52 -4.205 10.383 4.729 1.00 0.00 C ATOM 790 CD1 TRP A 52 -5.223 11.082 5.315 1.00 0.00 C ATOM 791 CD2 TRP A 52 -3.715 11.201 3.662 1.00 0.00 C ATOM 792 NE1 TRP A 52 -5.394 12.286 4.675 1.00 0.00 N ATOM 793 CE2 TRP A 52 -4.481 12.384 3.658 1.00 0.00 C ATOM 794 CE3 TRP A 52 -2.702 11.052 2.711 1.00 0.00 C ATOM 795 CZ2 TRP A 52 -4.266 13.407 2.739 1.00 0.00 C ATOM 796 CZ3 TRP A 52 -2.491 12.069 1.798 1.00 0.00 C ATOM 797 CH2 TRP A 52 -3.268 13.234 1.818 1.00 0.00 C ATOM 0 H TRP A 52 -5.636 7.945 6.548 1.00 0.00 H new ATOM 0 HA TRP A 52 -4.951 8.050 3.675 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.568 8.999 6.206 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.721 8.867 4.678 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -5.807 10.739 6.156 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -6.088 12.993 4.918 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.095 10.159 2.689 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -4.865 14.305 2.752 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -1.713 11.963 1.056 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -3.076 14.011 1.093 1.00 0.00 H new ATOM 808 N TYR A 53 -3.065 6.287 3.785 1.00 0.00 N ATOM 809 CA TYR A 53 -2.302 5.046 3.739 1.00 0.00 C ATOM 810 C TYR A 53 -0.835 5.319 3.420 1.00 0.00 C ATOM 811 O TYR A 53 -0.459 6.445 3.096 1.00 0.00 O ATOM 812 CB TYR A 53 -2.894 4.096 2.697 1.00 0.00 C ATOM 813 CG TYR A 53 -4.146 3.388 3.165 1.00 0.00 C ATOM 814 CD1 TYR A 53 -4.071 2.307 4.035 1.00 0.00 C ATOM 815 CD2 TYR A 53 -5.401 3.800 2.738 1.00 0.00 C ATOM 816 CE1 TYR A 53 -5.211 1.656 4.465 1.00 0.00 C ATOM 817 CE2 TYR A 53 -6.547 3.155 3.164 1.00 0.00 C ATOM 818 CZ TYR A 53 -6.447 2.084 4.027 1.00 0.00 C ATOM 819 OH TYR A 53 -7.586 1.440 4.453 1.00 0.00 O ATOM 0 H TYR A 53 -2.901 6.911 2.995 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.360 4.578 4.722 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -3.122 4.659 1.792 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.144 3.352 2.429 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -3.105 1.970 4.381 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -5.483 4.638 2.062 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -5.135 0.817 5.140 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -7.516 3.488 2.823 1.00 0.00 H new ATOM 0 HH TYR A 53 -8.372 1.867 4.053 1.00 0.00 H new ATOM 829 N GLU A 54 -0.013 4.279 3.512 1.00 0.00 N ATOM 830 CA GLU A 54 1.413 4.407 3.232 1.00 0.00 C ATOM 831 C GLU A 54 1.915 3.221 2.413 1.00 0.00 C ATOM 832 O GLU A 54 1.877 2.078 2.868 1.00 0.00 O ATOM 833 CB GLU A 54 2.204 4.510 4.538 1.00 0.00 C ATOM 834 CG GLU A 54 3.699 4.688 4.332 1.00 0.00 C ATOM 835 CD GLU A 54 4.476 4.653 5.633 1.00 0.00 C ATOM 836 OE1 GLU A 54 3.967 5.183 6.644 1.00 0.00 O ATOM 837 OE2 GLU A 54 5.594 4.097 5.642 1.00 0.00 O ATOM 0 H GLU A 54 -0.309 3.340 3.778 1.00 0.00 H new ATOM 0 HA GLU A 54 1.563 5.317 2.651 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.823 5.350 5.118 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.032 3.611 5.129 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.067 3.902 3.672 1.00 0.00 H new ATOM 0 HG3 GLU A 54 3.882 5.638 3.829 1.00 0.00 H new ATOM 844 N GLY A 55 2.385 3.502 1.202 1.00 0.00 N ATOM 845 CA GLY A 55 2.886 2.450 0.337 1.00 0.00 C ATOM 846 C GLY A 55 4.136 2.864 -0.414 1.00 0.00 C ATOM 847 O GLY A 55 4.886 3.727 0.043 1.00 0.00 O ATOM 0 H GLY A 55 2.428 4.440 0.804 1.00 0.00 H new ATOM 0 HA2 GLY A 55 3.101 1.564 0.934 1.00 0.00 H new ATOM 0 HA3 GLY A 55 2.112 2.172 -0.378 1.00 0.00 H new ATOM 851 N ARG A 56 4.362 2.246 -1.569 1.00 0.00 N ATOM 852 CA ARG A 56 5.531 2.553 -2.384 1.00 0.00 C ATOM 853 C ARG A 56 5.271 2.226 -3.852 1.00 0.00 C ATOM 854 O ARG A 56 4.364 1.459 -4.176 1.00 0.00 O ATOM 855 CB ARG A 56 6.747 1.773 -1.883 1.00 0.00 C ATOM 856 CG ARG A 56 6.690 0.287 -2.200 1.00 0.00 C ATOM 857 CD ARG A 56 8.083 -0.300 -2.375 1.00 0.00 C ATOM 858 NE ARG A 56 8.850 0.406 -3.397 1.00 0.00 N ATOM 859 CZ ARG A 56 10.042 0.007 -3.826 1.00 0.00 C ATOM 860 NH1 ARG A 56 10.600 -1.086 -3.324 1.00 0.00 N ATOM 861 NH2 ARG A 56 10.678 0.703 -4.760 1.00 0.00 N ATOM 0 H ARG A 56 3.751 1.530 -1.961 1.00 0.00 H new ATOM 0 HA ARG A 56 5.733 3.621 -2.298 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.648 2.196 -2.327 1.00 0.00 H new ATOM 0 HB3 ARG A 56 6.832 1.903 -0.804 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.171 -0.238 -1.398 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.111 0.130 -3.110 1.00 0.00 H new ATOM 0 HD2 ARG A 56 8.617 -0.255 -1.426 1.00 0.00 H new ATOM 0 HD3 ARG A 56 8.001 -1.353 -2.646 1.00 0.00 H new ATOM 0 HE ARG A 56 8.449 1.251 -3.803 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.114 -1.623 -2.606 1.00 0.00 H new ATOM 0 HH12 ARG A 56 11.516 -1.390 -3.656 1.00 0.00 H new ATOM 0 HH21 ARG A 56 10.251 1.544 -5.148 1.00 0.00 H new ATOM 0 HH22 ARG A 56 11.593 0.397 -5.090 1.00 0.00 H new ATOM 875 N ILE A 57 6.072 2.814 -4.734 1.00 0.00 N ATOM 876 CA ILE A 57 5.929 2.584 -6.166 1.00 0.00 C ATOM 877 C ILE A 57 7.039 1.678 -6.692 1.00 0.00 C ATOM 878 O ILE A 57 8.050 2.153 -7.210 1.00 0.00 O ATOM 879 CB ILE A 57 5.947 3.908 -6.954 1.00 0.00 C ATOM 880 CG1 ILE A 57 4.920 4.884 -6.375 1.00 0.00 C ATOM 881 CG2 ILE A 57 5.670 3.651 -8.427 1.00 0.00 C ATOM 882 CD1 ILE A 57 3.493 4.395 -6.485 1.00 0.00 C ATOM 0 H ILE A 57 6.826 3.453 -4.482 1.00 0.00 H new ATOM 0 HA ILE A 57 4.965 2.096 -6.312 1.00 0.00 H new ATOM 0 HB ILE A 57 6.937 4.355 -6.864 1.00 0.00 H new ATOM 0 HG12 ILE A 57 5.154 5.065 -5.326 1.00 0.00 H new ATOM 0 HG13 ILE A 57 5.009 5.840 -6.891 1.00 0.00 H new ATOM 0 HG21 ILE A 57 5.686 4.596 -8.970 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.435 2.987 -8.831 1.00 0.00 H new ATOM 0 HG23 ILE A 57 4.691 3.186 -8.537 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.820 5.137 -6.055 1.00 0.00 H new ATOM 0 HD12 ILE A 57 3.241 4.241 -7.534 1.00 0.00 H new ATOM 0 HD13 ILE A 57 3.388 3.454 -5.945 1.00 0.00 H new ATOM 894 N THR A 58 6.841 0.371 -6.556 1.00 0.00 N ATOM 895 CA THR A 58 7.825 -0.602 -7.016 1.00 0.00 C ATOM 896 C THR A 58 8.400 -0.203 -8.370 1.00 0.00 C ATOM 897 O THR A 58 7.667 -0.059 -9.348 1.00 0.00 O ATOM 898 CB THR A 58 7.212 -2.011 -7.126 1.00 0.00 C ATOM 899 OG1 THR A 58 8.149 -2.907 -7.734 1.00 0.00 O ATOM 900 CG2 THR A 58 5.928 -1.981 -7.942 1.00 0.00 C ATOM 0 H THR A 58 6.009 -0.039 -6.131 1.00 0.00 H new ATOM 0 HA THR A 58 8.624 -0.619 -6.275 1.00 0.00 H new ATOM 0 HB THR A 58 6.976 -2.360 -6.121 1.00 0.00 H new ATOM 0 HG1 THR A 58 7.752 -3.801 -7.799 1.00 0.00 H new ATOM 0 HG21 THR A 58 5.514 -2.987 -8.006 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.206 -1.321 -7.460 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.143 -1.613 -8.945 1.00 0.00 H new ATOM 908 N GLY A 59 9.716 -0.028 -8.421 1.00 0.00 N ATOM 909 CA GLY A 59 10.367 0.353 -9.661 1.00 0.00 C ATOM 910 C GLY A 59 11.046 1.705 -9.570 1.00 0.00 C ATOM 911 O GLY A 59 12.168 1.879 -10.043 1.00 0.00 O ATOM 0 H GLY A 59 10.344 -0.143 -7.625 1.00 0.00 H new ATOM 0 HA2 GLY A 59 11.105 -0.403 -9.927 1.00 0.00 H new ATOM 0 HA3 GLY A 59 9.629 0.374 -10.463 1.00 0.00 H new ATOM 915 N THR A 60 10.361 2.668 -8.960 1.00 0.00 N ATOM 916 CA THR A 60 10.903 4.012 -8.810 1.00 0.00 C ATOM 917 C THR A 60 11.300 4.288 -7.364 1.00 0.00 C ATOM 918 O THR A 60 10.907 3.561 -6.453 1.00 0.00 O ATOM 919 CB THR A 60 9.889 5.080 -9.264 1.00 0.00 C ATOM 920 OG1 THR A 60 8.693 4.983 -8.484 1.00 0.00 O ATOM 921 CG2 THR A 60 9.555 4.916 -10.739 1.00 0.00 C ATOM 0 H THR A 60 9.430 2.541 -8.562 1.00 0.00 H new ATOM 0 HA THR A 60 11.788 4.068 -9.444 1.00 0.00 H new ATOM 0 HB THR A 60 10.338 6.062 -9.117 1.00 0.00 H new ATOM 0 HG1 THR A 60 8.055 5.666 -8.778 1.00 0.00 H new ATOM 0 HG21 THR A 60 8.838 5.681 -11.037 1.00 0.00 H new ATOM 0 HG22 THR A 60 10.464 5.021 -11.332 1.00 0.00 H new ATOM 0 HG23 THR A 60 9.124 3.929 -10.907 1.00 0.00 H new ATOM 929 N GLY A 61 12.083 5.343 -7.160 1.00 0.00 N ATOM 930 CA GLY A 61 12.520 5.695 -5.822 1.00 0.00 C ATOM 931 C GLY A 61 11.545 6.619 -5.118 1.00 0.00 C ATOM 932 O GLY A 61 11.954 7.538 -4.410 1.00 0.00 O ATOM 0 H GLY A 61 12.422 5.960 -7.898 1.00 0.00 H new ATOM 0 HA2 GLY A 61 12.645 4.786 -5.233 1.00 0.00 H new ATOM 0 HA3 GLY A 61 13.497 6.176 -5.877 1.00 0.00 H new ATOM 936 N ARG A 62 10.254 6.375 -5.316 1.00 0.00 N ATOM 937 CA ARG A 62 9.219 7.194 -4.697 1.00 0.00 C ATOM 938 C ARG A 62 8.482 6.411 -3.614 1.00 0.00 C ATOM 939 O ARG A 62 8.185 5.229 -3.783 1.00 0.00 O ATOM 940 CB ARG A 62 8.226 7.683 -5.753 1.00 0.00 C ATOM 941 CG ARG A 62 8.890 8.306 -6.970 1.00 0.00 C ATOM 942 CD ARG A 62 7.863 8.736 -8.006 1.00 0.00 C ATOM 943 NE ARG A 62 7.359 10.082 -7.751 1.00 0.00 N ATOM 944 CZ ARG A 62 8.091 11.180 -7.896 1.00 0.00 C ATOM 945 NH1 ARG A 62 9.353 11.093 -8.293 1.00 0.00 N ATOM 946 NH2 ARG A 62 7.562 12.372 -7.645 1.00 0.00 N ATOM 0 H ARG A 62 9.900 5.617 -5.900 1.00 0.00 H new ATOM 0 HA ARG A 62 9.701 8.056 -4.235 1.00 0.00 H new ATOM 0 HB2 ARG A 62 7.609 6.844 -6.076 1.00 0.00 H new ATOM 0 HB3 ARG A 62 7.557 8.415 -5.300 1.00 0.00 H new ATOM 0 HG2 ARG A 62 9.481 9.169 -6.662 1.00 0.00 H new ATOM 0 HG3 ARG A 62 9.580 7.590 -7.416 1.00 0.00 H new ATOM 0 HD2 ARG A 62 8.312 8.699 -8.999 1.00 0.00 H new ATOM 0 HD3 ARG A 62 7.031 8.031 -8.006 1.00 0.00 H new ATOM 0 HE ARG A 62 6.392 10.185 -7.445 1.00 0.00 H new ATOM 0 HH11 ARG A 62 9.764 10.180 -8.488 1.00 0.00 H new ATOM 0 HH12 ARG A 62 9.912 11.939 -8.403 1.00 0.00 H new ATOM 0 HH21 ARG A 62 6.591 12.445 -7.340 1.00 0.00 H new ATOM 0 HH22 ARG A 62 8.126 13.214 -7.757 1.00 0.00 H new ATOM 960 N GLN A 63 8.190 7.079 -2.503 1.00 0.00 N ATOM 961 CA GLN A 63 7.488 6.446 -1.393 1.00 0.00 C ATOM 962 C GLN A 63 6.860 7.491 -0.478 1.00 0.00 C ATOM 963 O GLN A 63 7.457 8.532 -0.206 1.00 0.00 O ATOM 964 CB GLN A 63 8.448 5.562 -0.594 1.00 0.00 C ATOM 965 CG GLN A 63 7.895 5.126 0.754 1.00 0.00 C ATOM 966 CD GLN A 63 8.865 4.259 1.530 1.00 0.00 C ATOM 967 OE1 GLN A 63 10.034 4.132 1.162 1.00 0.00 O ATOM 968 NE2 GLN A 63 8.386 3.656 2.612 1.00 0.00 N ATOM 0 H GLN A 63 8.429 8.058 -2.348 1.00 0.00 H new ATOM 0 HA GLN A 63 6.692 5.827 -1.806 1.00 0.00 H new ATOM 0 HB2 GLN A 63 8.688 4.676 -1.182 1.00 0.00 H new ATOM 0 HB3 GLN A 63 9.381 6.103 -0.437 1.00 0.00 H new ATOM 0 HG2 GLN A 63 7.650 6.009 1.345 1.00 0.00 H new ATOM 0 HG3 GLN A 63 6.966 4.577 0.601 1.00 0.00 H new ATOM 0 HE21 GLN A 63 7.411 3.789 2.880 1.00 0.00 H new ATOM 0 HE22 GLN A 63 8.993 3.060 3.175 1.00 0.00 H new ATOM 977 N GLY A 64 5.649 7.207 -0.006 1.00 0.00 N ATOM 978 CA GLY A 64 4.960 8.133 0.874 1.00 0.00 C ATOM 979 C GLY A 64 3.537 7.703 1.167 1.00 0.00 C ATOM 980 O GLY A 64 3.223 6.512 1.142 1.00 0.00 O ATOM 0 H GLY A 64 5.134 6.353 -0.217 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.511 8.218 1.811 1.00 0.00 H new ATOM 0 HA3 GLY A 64 4.951 9.123 0.419 1.00 0.00 H new ATOM 984 N ILE A 65 2.673 8.673 1.447 1.00 0.00 N ATOM 985 CA ILE A 65 1.275 8.388 1.748 1.00 0.00 C ATOM 986 C ILE A 65 0.353 8.984 0.690 1.00 0.00 C ATOM 987 O ILE A 65 0.795 9.728 -0.186 1.00 0.00 O ATOM 988 CB ILE A 65 0.873 8.934 3.130 1.00 0.00 C ATOM 989 CG1 ILE A 65 1.126 10.441 3.200 1.00 0.00 C ATOM 990 CG2 ILE A 65 1.640 8.212 4.228 1.00 0.00 C ATOM 991 CD1 ILE A 65 0.193 11.168 4.143 1.00 0.00 C ATOM 0 H ILE A 65 2.916 9.663 1.472 1.00 0.00 H new ATOM 0 HA ILE A 65 1.168 7.303 1.751 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.192 8.756 3.279 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.155 10.614 3.515 1.00 0.00 H new ATOM 0 HG13 ILE A 65 1.023 10.865 2.201 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.345 8.609 5.199 1.00 0.00 H new ATOM 0 HG22 ILE A 65 1.415 7.146 4.188 1.00 0.00 H new ATOM 0 HG23 ILE A 65 2.710 8.363 4.084 1.00 0.00 H new ATOM 0 HD11 ILE A 65 0.431 12.232 4.142 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.837 11.026 3.817 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.313 10.771 5.151 1.00 0.00 H new ATOM 1003 N PHE A 66 -0.931 8.654 0.778 1.00 0.00 N ATOM 1004 CA PHE A 66 -1.918 9.158 -0.171 1.00 0.00 C ATOM 1005 C PHE A 66 -3.335 8.925 0.344 1.00 0.00 C ATOM 1006 O PHE A 66 -3.590 8.037 1.158 1.00 0.00 O ATOM 1007 CB PHE A 66 -1.739 8.483 -1.532 1.00 0.00 C ATOM 1008 CG PHE A 66 -1.562 6.994 -1.443 1.00 0.00 C ATOM 1009 CD1 PHE A 66 -0.325 6.447 -1.142 1.00 0.00 C ATOM 1010 CD2 PHE A 66 -2.633 6.141 -1.659 1.00 0.00 C ATOM 1011 CE1 PHE A 66 -0.159 5.077 -1.061 1.00 0.00 C ATOM 1012 CE2 PHE A 66 -2.473 4.771 -1.579 1.00 0.00 C ATOM 1013 CZ PHE A 66 -1.235 4.238 -1.279 1.00 0.00 C ATOM 0 H PHE A 66 -1.313 8.040 1.497 1.00 0.00 H new ATOM 0 HA PHE A 66 -1.763 10.231 -0.283 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -2.607 8.701 -2.154 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -0.872 8.915 -2.032 1.00 0.00 H new ATOM 0 HD1 PHE A 66 0.519 7.098 -0.969 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -3.604 6.552 -1.893 1.00 0.00 H new ATOM 0 HE1 PHE A 66 0.811 4.663 -0.828 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -3.315 4.118 -1.751 1.00 0.00 H new ATOM 0 HZ PHE A 66 -1.108 3.167 -1.215 1.00 0.00 H new ATOM 1023 N PRO A 67 -4.282 9.743 -0.142 1.00 0.00 N ATOM 1024 CA PRO A 67 -5.690 9.645 0.253 1.00 0.00 C ATOM 1025 C PRO A 67 -6.359 8.387 -0.289 1.00 0.00 C ATOM 1026 O PRO A 67 -6.175 8.027 -1.451 1.00 0.00 O ATOM 1027 CB PRO A 67 -6.319 10.896 -0.367 1.00 0.00 C ATOM 1028 CG PRO A 67 -5.440 11.230 -1.522 1.00 0.00 C ATOM 1029 CD PRO A 67 -4.051 10.823 -1.115 1.00 0.00 C ATOM 0 HA PRO A 67 -5.807 9.583 1.335 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -7.342 10.706 -0.691 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.359 11.716 0.350 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -5.756 10.698 -2.419 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -5.484 12.295 -1.751 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.468 10.477 -1.968 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.503 11.654 -0.670 1.00 0.00 H new ATOM 1037 N ALA A 68 -7.137 7.724 0.560 1.00 0.00 N ATOM 1038 CA ALA A 68 -7.836 6.507 0.166 1.00 0.00 C ATOM 1039 C ALA A 68 -8.891 6.800 -0.897 1.00 0.00 C ATOM 1040 O ALA A 68 -8.966 6.115 -1.916 1.00 0.00 O ATOM 1041 CB ALA A 68 -8.475 5.847 1.379 1.00 0.00 C ATOM 0 H ALA A 68 -7.299 8.009 1.526 1.00 0.00 H new ATOM 0 HA ALA A 68 -7.105 5.821 -0.263 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -8.993 4.940 1.069 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -7.702 5.593 2.105 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -9.188 6.535 1.834 1.00 0.00 H new ATOM 1047 N SER A 69 -9.704 7.822 -0.650 1.00 0.00 N ATOM 1048 CA SER A 69 -10.758 8.203 -1.582 1.00 0.00 C ATOM 1049 C SER A 69 -10.233 8.229 -3.015 1.00 0.00 C ATOM 1050 O SER A 69 -11.002 8.133 -3.972 1.00 0.00 O ATOM 1051 CB SER A 69 -11.327 9.574 -1.211 1.00 0.00 C ATOM 1052 OG SER A 69 -12.372 9.948 -2.091 1.00 0.00 O ATOM 0 H SER A 69 -9.653 8.401 0.188 1.00 0.00 H new ATOM 0 HA SER A 69 -11.552 7.459 -1.517 1.00 0.00 H new ATOM 0 HB2 SER A 69 -11.700 9.551 -0.187 1.00 0.00 H new ATOM 0 HB3 SER A 69 -10.534 10.321 -1.245 1.00 0.00 H new ATOM 0 HG SER A 69 -12.719 10.827 -1.831 1.00 0.00 H new ATOM 1058 N TYR A 70 -8.918 8.358 -3.153 1.00 0.00 N ATOM 1059 CA TYR A 70 -8.288 8.399 -4.467 1.00 0.00 C ATOM 1060 C TYR A 70 -7.964 6.993 -4.961 1.00 0.00 C ATOM 1061 O TYR A 70 -8.121 6.686 -6.143 1.00 0.00 O ATOM 1062 CB TYR A 70 -7.012 9.241 -4.419 1.00 0.00 C ATOM 1063 CG TYR A 70 -7.269 10.724 -4.281 1.00 0.00 C ATOM 1064 CD1 TYR A 70 -7.978 11.229 -3.198 1.00 0.00 C ATOM 1065 CD2 TYR A 70 -6.803 11.622 -5.234 1.00 0.00 C ATOM 1066 CE1 TYR A 70 -8.216 12.584 -3.069 1.00 0.00 C ATOM 1067 CE2 TYR A 70 -7.035 12.977 -5.113 1.00 0.00 C ATOM 1068 CZ TYR A 70 -7.743 13.454 -4.029 1.00 0.00 C ATOM 1069 OH TYR A 70 -7.976 14.804 -3.904 1.00 0.00 O ATOM 0 H TYR A 70 -8.268 8.436 -2.371 1.00 0.00 H new ATOM 0 HA TYR A 70 -8.991 8.856 -5.163 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -6.398 8.908 -3.582 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -6.436 9.064 -5.327 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -8.349 10.551 -2.444 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -6.249 11.253 -6.085 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -8.769 12.960 -2.221 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -6.664 13.660 -5.863 1.00 0.00 H new ATOM 0 HH TYR A 70 -7.575 15.277 -4.663 1.00 0.00 H new ATOM 1079 N VAL A 71 -7.512 6.141 -4.047 1.00 0.00 N ATOM 1080 CA VAL A 71 -7.168 4.765 -4.386 1.00 0.00 C ATOM 1081 C VAL A 71 -8.286 3.806 -3.993 1.00 0.00 C ATOM 1082 O VAL A 71 -9.246 4.196 -3.329 1.00 0.00 O ATOM 1083 CB VAL A 71 -5.863 4.327 -3.695 1.00 0.00 C ATOM 1084 CG1 VAL A 71 -4.728 5.279 -4.043 1.00 0.00 C ATOM 1085 CG2 VAL A 71 -6.060 4.246 -2.189 1.00 0.00 C ATOM 0 H VAL A 71 -7.375 6.380 -3.065 1.00 0.00 H new ATOM 0 HA VAL A 71 -7.028 4.730 -5.466 1.00 0.00 H new ATOM 0 HB VAL A 71 -5.595 3.334 -4.057 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -3.814 4.953 -3.546 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -4.573 5.281 -5.122 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -4.983 6.286 -3.711 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -5.128 3.935 -1.716 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -6.352 5.224 -1.807 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -6.841 3.520 -1.963 1.00 0.00 H new ATOM 1095 N GLN A 72 -8.153 2.550 -4.407 1.00 0.00 N ATOM 1096 CA GLN A 72 -9.153 1.534 -4.098 1.00 0.00 C ATOM 1097 C GLN A 72 -8.570 0.454 -3.195 1.00 0.00 C ATOM 1098 O GLN A 72 -7.574 -0.186 -3.536 1.00 0.00 O ATOM 1099 CB GLN A 72 -9.686 0.906 -5.387 1.00 0.00 C ATOM 1100 CG GLN A 72 -10.523 -0.342 -5.153 1.00 0.00 C ATOM 1101 CD GLN A 72 -10.697 -1.171 -6.410 1.00 0.00 C ATOM 1102 OE1 GLN A 72 -10.381 -0.724 -7.513 1.00 0.00 O ATOM 1103 NE2 GLN A 72 -11.201 -2.390 -6.250 1.00 0.00 N ATOM 0 H GLN A 72 -7.363 2.212 -4.957 1.00 0.00 H new ATOM 0 HA GLN A 72 -9.975 2.017 -3.570 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -10.288 1.643 -5.919 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -8.845 0.654 -6.034 1.00 0.00 H new ATOM 0 HG2 GLN A 72 -10.052 -0.952 -4.382 1.00 0.00 H new ATOM 0 HG3 GLN A 72 -11.503 -0.052 -4.775 1.00 0.00 H new ATOM 0 HE21 GLN A 72 -11.449 -2.721 -5.318 1.00 0.00 H new ATOM 0 HE22 GLN A 72 -11.339 -2.995 -7.060 1.00 0.00 H new ATOM 1112 N VAL A 73 -9.195 0.254 -2.039 1.00 0.00 N ATOM 1113 CA VAL A 73 -8.738 -0.751 -1.086 1.00 0.00 C ATOM 1114 C VAL A 73 -9.393 -2.101 -1.355 1.00 0.00 C ATOM 1115 O VAL A 73 -10.617 -2.222 -1.344 1.00 0.00 O ATOM 1116 CB VAL A 73 -9.039 -0.326 0.364 1.00 0.00 C ATOM 1117 CG1 VAL A 73 -8.542 -1.379 1.342 1.00 0.00 C ATOM 1118 CG2 VAL A 73 -8.415 1.029 0.663 1.00 0.00 C ATOM 0 H VAL A 73 -10.019 0.775 -1.740 1.00 0.00 H new ATOM 0 HA VAL A 73 -7.659 -0.842 -1.214 1.00 0.00 H new ATOM 0 HB VAL A 73 -10.119 -0.236 0.482 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -8.763 -1.062 2.361 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -9.041 -2.327 1.140 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -7.465 -1.504 1.226 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -8.638 1.313 1.691 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -7.335 0.970 0.529 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -8.825 1.776 -0.017 1.00 0.00 H new ATOM 1128 N SER A 74 -8.567 -3.115 -1.596 1.00 0.00 N ATOM 1129 CA SER A 74 -9.065 -4.457 -1.871 1.00 0.00 C ATOM 1130 C SER A 74 -8.708 -5.412 -0.738 1.00 0.00 C ATOM 1131 O SER A 74 -9.530 -6.223 -0.312 1.00 0.00 O ATOM 1132 CB SER A 74 -8.491 -4.976 -3.192 1.00 0.00 C ATOM 1133 OG SER A 74 -9.229 -4.485 -4.297 1.00 0.00 O ATOM 0 H SER A 74 -7.550 -3.032 -1.606 1.00 0.00 H new ATOM 0 HA SER A 74 -10.151 -4.406 -1.950 1.00 0.00 H new ATOM 0 HB2 SER A 74 -7.448 -4.672 -3.283 1.00 0.00 H new ATOM 0 HB3 SER A 74 -8.507 -6.066 -3.196 1.00 0.00 H new ATOM 0 HG SER A 74 -8.841 -4.830 -5.128 1.00 0.00 H new ATOM 1139 N ARG A 75 -7.474 -5.310 -0.254 1.00 0.00 N ATOM 1140 CA ARG A 75 -7.004 -6.166 0.830 1.00 0.00 C ATOM 1141 C ARG A 75 -6.266 -5.349 1.886 1.00 0.00 C ATOM 1142 O ARG A 75 -5.083 -5.044 1.733 1.00 0.00 O ATOM 1143 CB ARG A 75 -6.088 -7.261 0.284 1.00 0.00 C ATOM 1144 CG ARG A 75 -5.340 -8.024 1.364 1.00 0.00 C ATOM 1145 CD ARG A 75 -6.271 -8.937 2.148 1.00 0.00 C ATOM 1146 NE ARG A 75 -5.544 -10.006 2.828 1.00 0.00 N ATOM 1147 CZ ARG A 75 -5.212 -11.154 2.246 1.00 0.00 C ATOM 1148 NH1 ARG A 75 -5.537 -11.378 0.981 1.00 0.00 N ATOM 1149 NH2 ARG A 75 -4.550 -12.078 2.931 1.00 0.00 N ATOM 0 H ARG A 75 -6.782 -4.643 -0.595 1.00 0.00 H new ATOM 0 HA ARG A 75 -7.873 -6.630 1.296 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -6.683 -7.964 -0.299 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -5.366 -6.812 -0.398 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -4.546 -8.616 0.909 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -4.862 -7.319 2.044 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -6.822 -8.349 2.882 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -7.007 -9.372 1.471 1.00 0.00 H new ATOM 0 HE ARG A 75 -5.277 -9.864 3.802 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -6.043 -10.668 0.451 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -5.281 -12.260 0.537 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -4.296 -11.907 3.904 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -4.295 -12.959 2.484 1.00 0.00 H new ATOM 1163 N GLU A 76 -6.972 -4.998 2.957 1.00 0.00 N ATOM 1164 CA GLU A 76 -6.382 -4.216 4.038 1.00 0.00 C ATOM 1165 C GLU A 76 -5.166 -4.927 4.623 1.00 0.00 C ATOM 1166 O GLU A 76 -5.026 -6.148 4.535 1.00 0.00 O ATOM 1167 CB GLU A 76 -7.417 -3.963 5.137 1.00 0.00 C ATOM 1168 CG GLU A 76 -8.371 -2.822 4.823 1.00 0.00 C ATOM 1169 CD GLU A 76 -9.325 -2.529 5.964 1.00 0.00 C ATOM 1170 OE1 GLU A 76 -8.847 -2.149 7.054 1.00 0.00 O ATOM 1171 OE2 GLU A 76 -10.548 -2.677 5.766 1.00 0.00 O ATOM 0 H GLU A 76 -7.952 -5.242 3.099 1.00 0.00 H new ATOM 0 HA GLU A 76 -6.058 -3.260 3.626 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -7.994 -4.874 5.298 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -6.898 -3.745 6.070 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -7.796 -1.924 4.596 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -8.944 -3.068 3.929 1.00 0.00 H new ATOM 1178 N PRO A 77 -4.263 -4.148 5.236 1.00 0.00 N ATOM 1179 CA PRO A 77 -3.043 -4.681 5.849 1.00 0.00 C ATOM 1180 C PRO A 77 -3.333 -5.498 7.103 1.00 0.00 C ATOM 1181 O PRO A 77 -4.490 -5.762 7.429 1.00 0.00 O ATOM 1182 CB PRO A 77 -2.246 -3.422 6.203 1.00 0.00 C ATOM 1183 CG PRO A 77 -3.273 -2.354 6.358 1.00 0.00 C ATOM 1184 CD PRO A 77 -4.365 -2.685 5.380 1.00 0.00 C ATOM 0 HA PRO A 77 -2.516 -5.363 5.182 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -1.676 -3.560 7.122 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -1.531 -3.173 5.419 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -3.657 -2.327 7.378 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -2.849 -1.372 6.151 1.00 0.00 H new ATOM 0 HD2 PRO A 77 -5.344 -2.385 5.754 1.00 0.00 H new ATOM 0 HD3 PRO A 77 -4.219 -2.176 4.427 1.00 0.00 H new