USER MOD reduce.3.24.130724 H: found=0, std=0, add=455, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 456 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 56 MET CE :methyl 156:sc= -0.167 (180deg=-0.825) USER MOD Set 1.2: A 63 LYS NZ :NH3+ 144:sc= -1.81 (180deg=-3.71!) USER MOD Set 2.1: A 30 ASN : amide:sc= -1.35 K(o=-0.96,f=-7.7!) USER MOD Set 2.2: A 32 THR OG1 : rot 27:sc= 0.393 USER MOD Set 3.1: A 19 LYS NZ :NH3+ 172:sc= 0.338 (180deg=0) USER MOD Set 3.2: A 43 THR OG1 : rot 180:sc= 0.319 USER MOD Single : A 17 ASN : amide:sc= -0.243 X(o=-0.24,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 151:sc= -0.263 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0.00117 USER MOD Single : A 50 MET CE :methyl 179:sc= -8.12! (180deg=-8.44!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 65 LYS NZ :NH3+ 166:sc= 0.00898 (180deg=0) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0.0327 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 203 N ASN A 17 -8.111 -9.007 5.645 1.00 0.00 N ATOM 204 CA ASN A 17 -7.745 -7.622 5.372 1.00 0.00 C ATOM 205 C ASN A 17 -7.809 -7.327 3.876 1.00 0.00 C ATOM 206 O ASN A 17 -8.118 -8.207 3.072 1.00 0.00 O ATOM 207 CB ASN A 17 -6.339 -7.331 5.900 1.00 0.00 C ATOM 208 CG ASN A 17 -6.117 -7.890 7.292 1.00 0.00 C ATOM 209 OD1 ASN A 17 -5.555 -8.973 7.456 1.00 0.00 O ATOM 210 ND2 ASN A 17 -6.559 -7.152 8.304 1.00 0.00 N ATOM 0 HA ASN A 17 -8.459 -6.976 5.883 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.603 -7.757 5.219 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.175 -6.254 5.914 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.438 -7.477 9.263 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.019 -6.260 8.122 1.00 0.00 H new ATOM 217 N ARG A 18 -7.516 -6.083 3.511 1.00 0.00 N ATOM 218 CA ARG A 18 -7.541 -5.671 2.113 1.00 0.00 C ATOM 219 C ARG A 18 -6.145 -5.740 1.501 1.00 0.00 C ATOM 220 O ARG A 18 -5.149 -5.872 2.212 1.00 0.00 O ATOM 221 CB ARG A 18 -8.095 -4.251 1.987 1.00 0.00 C ATOM 222 CG ARG A 18 -9.605 -4.199 1.816 1.00 0.00 C ATOM 223 CD ARG A 18 -10.003 -4.300 0.351 1.00 0.00 C ATOM 224 NE ARG A 18 -11.416 -3.995 0.146 1.00 0.00 N ATOM 225 CZ ARG A 18 -12.401 -4.826 0.467 1.00 0.00 C ATOM 226 NH1 ARG A 18 -12.128 -6.006 1.006 1.00 0.00 N ATOM 227 NH2 ARG A 18 -13.663 -4.477 0.250 1.00 0.00 N ATOM 0 H ARG A 18 -7.259 -5.343 4.164 1.00 0.00 H new ATOM 0 HA ARG A 18 -8.192 -6.357 1.570 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.819 -3.682 2.875 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -7.624 -3.761 1.135 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.064 -5.014 2.376 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -9.988 -3.269 2.235 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.395 -3.614 -0.238 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.793 -5.305 -0.013 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.660 -3.095 -0.266 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -11.159 -6.278 1.175 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -12.886 -6.642 1.252 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -13.877 -3.570 -0.164 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -14.419 -5.116 0.497 1.00 0.00 H new ATOM 241 N LYS A 19 -6.080 -5.651 0.177 1.00 0.00 N ATOM 242 CA LYS A 19 -4.807 -5.702 -0.533 1.00 0.00 C ATOM 243 C LYS A 19 -4.707 -4.572 -1.553 1.00 0.00 C ATOM 244 O LYS A 19 -5.681 -4.250 -2.234 1.00 0.00 O ATOM 245 CB LYS A 19 -4.645 -7.052 -1.234 1.00 0.00 C ATOM 246 CG LYS A 19 -4.457 -8.216 -0.277 1.00 0.00 C ATOM 247 CD LYS A 19 -2.993 -8.417 0.076 1.00 0.00 C ATOM 248 CE LYS A 19 -2.697 -9.868 0.424 1.00 0.00 C ATOM 249 NZ LYS A 19 -1.565 -9.988 1.384 1.00 0.00 N ATOM 0 H LYS A 19 -6.895 -5.543 -0.427 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.007 -5.580 0.197 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.523 -7.239 -1.852 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.788 -7.003 -1.905 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.030 -8.037 0.633 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.852 -9.126 -0.728 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.370 -8.109 -0.763 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.730 -7.779 0.920 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.587 -10.328 0.853 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.461 -10.419 -0.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.481 -10.975 1.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.682 -9.698 0.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.740 -9.375 2.206 1.00 0.00 H new ATOM 263 N ALA A 20 -3.524 -3.975 -1.654 1.00 0.00 N ATOM 264 CA ALA A 20 -3.297 -2.884 -2.593 1.00 0.00 C ATOM 265 C ALA A 20 -1.838 -2.833 -3.033 1.00 0.00 C ATOM 266 O ALA A 20 -0.943 -3.254 -2.299 1.00 0.00 O ATOM 267 CB ALA A 20 -3.709 -1.558 -1.972 1.00 0.00 C ATOM 0 H ALA A 20 -2.708 -4.229 -1.097 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.910 -3.065 -3.476 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.534 -0.752 -2.685 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.768 -1.590 -1.714 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.121 -1.380 -1.071 1.00 0.00 H new ATOM 273 N ARG A 21 -1.604 -2.316 -4.235 1.00 0.00 N ATOM 274 CA ARG A 21 -0.253 -2.213 -4.773 1.00 0.00 C ATOM 275 C ARG A 21 0.279 -0.790 -4.635 1.00 0.00 C ATOM 276 O ARG A 21 -0.421 0.178 -4.933 1.00 0.00 O ATOM 277 CB ARG A 21 -0.233 -2.636 -6.243 1.00 0.00 C ATOM 278 CG ARG A 21 1.055 -2.273 -6.964 1.00 0.00 C ATOM 279 CD ARG A 21 0.873 -2.293 -8.473 1.00 0.00 C ATOM 280 NE ARG A 21 0.572 -3.632 -8.971 1.00 0.00 N ATOM 281 CZ ARG A 21 0.531 -3.944 -10.262 1.00 0.00 C ATOM 282 NH1 ARG A 21 0.772 -3.018 -11.179 1.00 0.00 N ATOM 283 NH2 ARG A 21 0.250 -5.186 -10.637 1.00 0.00 N ATOM 0 H ARG A 21 -2.333 -1.962 -4.855 1.00 0.00 H new ATOM 0 HA ARG A 21 0.391 -2.881 -4.201 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.382 -3.714 -6.304 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.072 -2.168 -6.758 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.383 -1.282 -6.649 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.841 -2.973 -6.682 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.067 -1.614 -8.750 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.780 -1.923 -8.952 1.00 0.00 H new ATOM 0 HE ARG A 21 0.383 -4.368 -8.291 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.990 -2.063 -10.894 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.740 -3.260 -12.169 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.065 -5.902 -9.934 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.219 -5.425 -11.628 1.00 0.00 H new ATOM 297 N VAL A 22 1.523 -0.671 -4.181 1.00 0.00 N ATOM 298 CA VAL A 22 2.150 0.634 -4.004 1.00 0.00 C ATOM 299 C VAL A 22 2.504 1.261 -5.348 1.00 0.00 C ATOM 300 O VAL A 22 3.113 0.618 -6.204 1.00 0.00 O ATOM 301 CB VAL A 22 3.426 0.531 -3.146 1.00 0.00 C ATOM 302 CG1 VAL A 22 4.182 1.851 -3.154 1.00 0.00 C ATOM 303 CG2 VAL A 22 3.079 0.114 -1.725 1.00 0.00 C ATOM 0 H VAL A 22 2.116 -1.462 -3.929 1.00 0.00 H new ATOM 0 HA VAL A 22 1.425 1.267 -3.491 1.00 0.00 H new ATOM 0 HB VAL A 22 4.073 -0.233 -3.577 1.00 0.00 H new ATOM 0 HG11 VAL A 22 5.080 1.760 -2.543 1.00 0.00 H new ATOM 0 HG12 VAL A 22 4.463 2.103 -4.177 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.546 2.637 -2.748 1.00 0.00 H new ATOM 0 HG21 VAL A 22 3.991 0.046 -1.133 1.00 0.00 H new ATOM 0 HG22 VAL A 22 2.413 0.854 -1.281 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.584 -0.857 -1.741 1.00 0.00 H new ATOM 313 N LEU A 23 2.119 2.519 -5.527 1.00 0.00 N ATOM 314 CA LEU A 23 2.395 3.235 -6.767 1.00 0.00 C ATOM 315 C LEU A 23 3.732 3.965 -6.688 1.00 0.00 C ATOM 316 O LEU A 23 4.447 4.081 -7.684 1.00 0.00 O ATOM 317 CB LEU A 23 1.274 4.232 -7.065 1.00 0.00 C ATOM 318 CG LEU A 23 -0.151 3.729 -6.830 1.00 0.00 C ATOM 319 CD1 LEU A 23 -1.159 4.837 -7.095 1.00 0.00 C ATOM 320 CD2 LEU A 23 -0.441 2.521 -7.709 1.00 0.00 C ATOM 0 H LEU A 23 1.614 3.065 -4.829 1.00 0.00 H new ATOM 0 HA LEU A 23 2.447 2.505 -7.575 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.431 5.119 -6.451 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.361 4.545 -8.105 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.242 3.425 -5.787 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.167 4.460 -6.923 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.965 5.674 -6.424 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.068 5.172 -8.128 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.459 2.176 -7.529 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.332 2.799 -8.757 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.260 1.721 -7.471 1.00 0.00 H new ATOM 332 N TYR A 24 4.064 4.454 -5.498 1.00 0.00 N ATOM 333 CA TYR A 24 5.315 5.173 -5.289 1.00 0.00 C ATOM 334 C TYR A 24 5.901 4.858 -3.916 1.00 0.00 C ATOM 335 O TYR A 24 5.173 4.539 -2.976 1.00 0.00 O ATOM 336 CB TYR A 24 5.091 6.679 -5.427 1.00 0.00 C ATOM 337 CG TYR A 24 4.116 7.049 -6.522 1.00 0.00 C ATOM 338 CD1 TYR A 24 2.748 7.081 -6.279 1.00 0.00 C ATOM 339 CD2 TYR A 24 4.562 7.366 -7.799 1.00 0.00 C ATOM 340 CE1 TYR A 24 1.853 7.417 -7.277 1.00 0.00 C ATOM 341 CE2 TYR A 24 3.675 7.705 -8.802 1.00 0.00 C ATOM 342 CZ TYR A 24 2.321 7.728 -8.536 1.00 0.00 C ATOM 343 OH TYR A 24 1.433 8.065 -9.532 1.00 0.00 O ATOM 0 H TYR A 24 3.484 4.365 -4.664 1.00 0.00 H new ATOM 0 HA TYR A 24 6.024 4.847 -6.050 1.00 0.00 H new ATOM 0 HB2 TYR A 24 4.725 7.072 -4.478 1.00 0.00 H new ATOM 0 HB3 TYR A 24 6.047 7.163 -5.625 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.378 6.839 -5.294 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.621 7.347 -8.011 1.00 0.00 H new ATOM 0 HE1 TYR A 24 0.793 7.436 -7.072 1.00 0.00 H new ATOM 0 HE2 TYR A 24 4.039 7.951 -9.789 1.00 0.00 H new ATOM 0 HH TYR A 24 1.925 8.257 -10.358 1.00 0.00 H new ATOM 353 N ASP A 25 7.222 4.951 -3.809 1.00 0.00 N ATOM 354 CA ASP A 25 7.908 4.678 -2.551 1.00 0.00 C ATOM 355 C ASP A 25 7.570 5.738 -1.507 1.00 0.00 C ATOM 356 O ASP A 25 7.321 6.896 -1.842 1.00 0.00 O ATOM 357 CB ASP A 25 9.421 4.626 -2.772 1.00 0.00 C ATOM 358 CG ASP A 25 10.138 3.856 -1.681 1.00 0.00 C ATOM 359 OD1 ASP A 25 9.850 4.105 -0.491 1.00 0.00 O ATOM 360 OD2 ASP A 25 10.989 3.005 -2.016 1.00 0.00 O ATOM 0 H ASP A 25 7.839 5.213 -4.578 1.00 0.00 H new ATOM 0 HA ASP A 25 7.569 3.710 -2.183 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.629 4.163 -3.737 1.00 0.00 H new ATOM 0 HB3 ASP A 25 9.814 5.642 -2.815 1.00 0.00 H new ATOM 365 N TYR A 26 7.561 5.333 -0.242 1.00 0.00 N ATOM 366 CA TYR A 26 7.250 6.246 0.851 1.00 0.00 C ATOM 367 C TYR A 26 8.237 6.075 2.001 1.00 0.00 C ATOM 368 O TYR A 26 8.735 4.977 2.250 1.00 0.00 O ATOM 369 CB TYR A 26 5.823 6.011 1.349 1.00 0.00 C ATOM 370 CG TYR A 26 5.489 6.774 2.611 1.00 0.00 C ATOM 371 CD1 TYR A 26 5.590 8.159 2.656 1.00 0.00 C ATOM 372 CD2 TYR A 26 5.070 6.110 3.758 1.00 0.00 C ATOM 373 CE1 TYR A 26 5.286 8.860 3.807 1.00 0.00 C ATOM 374 CE2 TYR A 26 4.763 6.804 4.913 1.00 0.00 C ATOM 375 CZ TYR A 26 4.873 8.178 4.932 1.00 0.00 C ATOM 376 OH TYR A 26 4.568 8.873 6.080 1.00 0.00 O ATOM 0 H TYR A 26 7.766 4.378 0.052 1.00 0.00 H new ATOM 0 HA TYR A 26 7.333 7.265 0.474 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.122 6.297 0.565 1.00 0.00 H new ATOM 0 HB3 TYR A 26 5.681 4.946 1.530 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.912 8.697 1.776 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.983 5.034 3.746 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.371 9.936 3.826 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.439 6.273 5.796 1.00 0.00 H new ATOM 0 HH TYR A 26 3.893 8.380 6.591 1.00 0.00 H new ATOM 386 N ASP A 27 8.515 7.170 2.701 1.00 0.00 N ATOM 387 CA ASP A 27 9.442 7.143 3.827 1.00 0.00 C ATOM 388 C ASP A 27 8.718 7.453 5.133 1.00 0.00 C ATOM 389 O ASP A 27 8.400 8.607 5.420 1.00 0.00 O ATOM 390 CB ASP A 27 10.574 8.147 3.607 1.00 0.00 C ATOM 391 CG ASP A 27 11.751 7.540 2.868 1.00 0.00 C ATOM 392 OD1 ASP A 27 12.381 6.611 3.416 1.00 0.00 O ATOM 393 OD2 ASP A 27 12.041 7.993 1.741 1.00 0.00 O ATOM 0 H ASP A 27 8.112 8.087 2.509 1.00 0.00 H new ATOM 0 HA ASP A 27 9.864 6.140 3.895 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.195 8.999 3.043 1.00 0.00 H new ATOM 0 HB3 ASP A 27 10.911 8.527 4.571 1.00 0.00 H new ATOM 398 N ALA A 28 8.459 6.414 5.921 1.00 0.00 N ATOM 399 CA ALA A 28 7.774 6.575 7.197 1.00 0.00 C ATOM 400 C ALA A 28 8.425 7.670 8.036 1.00 0.00 C ATOM 401 O ALA A 28 9.620 7.618 8.322 1.00 0.00 O ATOM 402 CB ALA A 28 7.764 5.259 7.961 1.00 0.00 C ATOM 0 H ALA A 28 8.714 5.452 5.697 1.00 0.00 H new ATOM 0 HA ALA A 28 6.745 6.872 6.993 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.249 5.394 8.912 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.247 4.501 7.373 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.789 4.938 8.146 1.00 0.00 H new ATOM 408 N ALA A 29 7.630 8.662 8.425 1.00 0.00 N ATOM 409 CA ALA A 29 8.129 9.769 9.232 1.00 0.00 C ATOM 410 C ALA A 29 8.466 9.309 10.646 1.00 0.00 C ATOM 411 O ALA A 29 9.470 9.727 11.222 1.00 0.00 O ATOM 412 CB ALA A 29 7.108 10.896 9.271 1.00 0.00 C ATOM 0 H ALA A 29 6.638 8.722 8.194 1.00 0.00 H new ATOM 0 HA ALA A 29 9.045 10.139 8.770 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.494 11.716 9.877 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.919 11.251 8.258 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.178 10.530 9.706 1.00 0.00 H new ATOM 418 N ASN A 30 7.621 8.445 11.200 1.00 0.00 N ATOM 419 CA ASN A 30 7.830 7.930 12.549 1.00 0.00 C ATOM 420 C ASN A 30 7.438 6.458 12.635 1.00 0.00 C ATOM 421 O ASN A 30 7.024 5.856 11.644 1.00 0.00 O ATOM 422 CB ASN A 30 7.020 8.744 13.559 1.00 0.00 C ATOM 423 CG ASN A 30 5.627 9.071 13.056 1.00 0.00 C ATOM 424 OD1 ASN A 30 5.112 8.413 12.152 1.00 0.00 O ATOM 425 ND2 ASN A 30 5.011 10.091 13.641 1.00 0.00 N ATOM 0 H ASN A 30 6.786 8.087 10.736 1.00 0.00 H new ATOM 0 HA ASN A 30 8.890 8.021 12.786 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.944 8.187 14.493 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.549 9.670 13.782 1.00 0.00 H new ATOM 0 HD21 ASN A 30 4.072 10.358 13.345 1.00 0.00 H new ATOM 0 HD22 ASN A 30 5.477 10.608 14.387 1.00 0.00 H new ATOM 432 N SER A 31 7.573 5.884 13.826 1.00 0.00 N ATOM 433 CA SER A 31 7.236 4.482 14.041 1.00 0.00 C ATOM 434 C SER A 31 5.823 4.181 13.551 1.00 0.00 C ATOM 435 O SER A 31 5.612 3.276 12.743 1.00 0.00 O ATOM 436 CB SER A 31 7.360 4.127 15.525 1.00 0.00 C ATOM 437 OG SER A 31 8.680 4.347 15.993 1.00 0.00 O ATOM 0 H SER A 31 7.913 6.368 14.657 1.00 0.00 H new ATOM 0 HA SER A 31 7.937 3.874 13.469 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.660 4.728 16.106 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.086 3.083 15.677 1.00 0.00 H new ATOM 0 HG SER A 31 8.733 4.115 16.944 1.00 0.00 H new ATOM 443 N THR A 32 4.856 4.946 14.047 1.00 0.00 N ATOM 444 CA THR A 32 3.462 4.762 13.662 1.00 0.00 C ATOM 445 C THR A 32 3.331 4.546 12.159 1.00 0.00 C ATOM 446 O THR A 32 2.493 3.767 11.706 1.00 0.00 O ATOM 447 CB THR A 32 2.602 5.972 14.072 1.00 0.00 C ATOM 448 OG1 THR A 32 3.299 7.189 13.785 1.00 0.00 O ATOM 449 CG2 THR A 32 2.259 5.915 15.553 1.00 0.00 C ATOM 0 H THR A 32 5.013 5.699 14.717 1.00 0.00 H new ATOM 0 HA THR A 32 3.103 3.876 14.186 1.00 0.00 H new ATOM 0 HB THR A 32 1.675 5.941 13.499 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.923 7.041 13.044 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.651 6.780 15.819 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.702 5.002 15.763 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.178 5.923 16.140 1.00 0.00 H new ATOM 457 N GLU A 33 4.165 5.240 11.391 1.00 0.00 N ATOM 458 CA GLU A 33 4.141 5.123 9.938 1.00 0.00 C ATOM 459 C GLU A 33 5.061 4.000 9.467 1.00 0.00 C ATOM 460 O GLU A 33 6.007 3.625 10.161 1.00 0.00 O ATOM 461 CB GLU A 33 4.558 6.444 9.290 1.00 0.00 C ATOM 462 CG GLU A 33 3.566 7.573 9.515 1.00 0.00 C ATOM 463 CD GLU A 33 4.164 8.939 9.243 1.00 0.00 C ATOM 464 OE1 GLU A 33 5.152 9.298 9.917 1.00 0.00 O ATOM 465 OE2 GLU A 33 3.645 9.649 8.356 1.00 0.00 O ATOM 0 H GLU A 33 4.865 5.889 11.751 1.00 0.00 H new ATOM 0 HA GLU A 33 3.121 4.885 9.636 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.530 6.742 9.684 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.683 6.290 8.218 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.700 7.425 8.870 1.00 0.00 H new ATOM 0 HG3 GLU A 33 3.207 7.536 10.543 1.00 0.00 H new ATOM 472 N LEU A 34 4.777 3.467 8.284 1.00 0.00 N ATOM 473 CA LEU A 34 5.578 2.386 7.719 1.00 0.00 C ATOM 474 C LEU A 34 6.113 2.767 6.342 1.00 0.00 C ATOM 475 O LEU A 34 5.501 3.559 5.625 1.00 0.00 O ATOM 476 CB LEU A 34 4.746 1.107 7.620 1.00 0.00 C ATOM 477 CG LEU A 34 4.803 0.173 8.829 1.00 0.00 C ATOM 478 CD1 LEU A 34 3.914 -1.041 8.609 1.00 0.00 C ATOM 479 CD2 LEU A 34 6.237 -0.256 9.105 1.00 0.00 C ATOM 0 H LEU A 34 3.998 3.766 7.697 1.00 0.00 H new ATOM 0 HA LEU A 34 6.426 2.210 8.381 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.706 1.386 7.451 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.074 0.551 6.741 1.00 0.00 H new ATOM 0 HG LEU A 34 4.433 0.715 9.700 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.968 -1.694 9.480 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.884 -0.716 8.462 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.252 -1.584 7.727 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.258 -0.920 9.969 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.634 -0.779 8.235 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.847 0.624 9.309 1.00 0.00 H new ATOM 491 N SER A 35 7.257 2.197 5.979 1.00 0.00 N ATOM 492 CA SER A 35 7.875 2.478 4.689 1.00 0.00 C ATOM 493 C SER A 35 7.222 1.654 3.583 1.00 0.00 C ATOM 494 O SER A 35 6.902 0.480 3.774 1.00 0.00 O ATOM 495 CB SER A 35 9.375 2.182 4.743 1.00 0.00 C ATOM 496 OG SER A 35 10.062 3.165 5.498 1.00 0.00 O ATOM 0 H SER A 35 7.775 1.538 6.560 1.00 0.00 H new ATOM 0 HA SER A 35 7.728 3.535 4.466 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.539 1.199 5.185 1.00 0.00 H new ATOM 0 HB3 SER A 35 9.779 2.148 3.731 1.00 0.00 H new ATOM 0 HG SER A 35 11.018 2.952 5.519 1.00 0.00 H new ATOM 502 N LEU A 36 7.028 2.277 2.426 1.00 0.00 N ATOM 503 CA LEU A 36 6.413 1.603 1.287 1.00 0.00 C ATOM 504 C LEU A 36 7.349 1.607 0.082 1.00 0.00 C ATOM 505 O LEU A 36 7.993 2.614 -0.214 1.00 0.00 O ATOM 506 CB LEU A 36 5.091 2.279 0.923 1.00 0.00 C ATOM 507 CG LEU A 36 4.102 2.483 2.071 1.00 0.00 C ATOM 508 CD1 LEU A 36 2.907 3.301 1.608 1.00 0.00 C ATOM 509 CD2 LEU A 36 3.649 1.142 2.630 1.00 0.00 C ATOM 0 H LEU A 36 7.288 3.248 2.251 1.00 0.00 H new ATOM 0 HA LEU A 36 6.219 0.568 1.569 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.312 3.252 0.484 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.603 1.684 0.151 1.00 0.00 H new ATOM 0 HG LEU A 36 4.606 3.033 2.865 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.214 3.436 2.439 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.247 4.276 1.257 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.402 2.779 0.795 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.946 1.307 3.446 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.163 0.565 1.843 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.514 0.592 3.002 1.00 0.00 H new ATOM 521 N LEU A 37 7.417 0.475 -0.610 1.00 0.00 N ATOM 522 CA LEU A 37 8.272 0.348 -1.786 1.00 0.00 C ATOM 523 C LEU A 37 7.448 0.414 -3.068 1.00 0.00 C ATOM 524 O LEU A 37 6.342 -0.122 -3.135 1.00 0.00 O ATOM 525 CB LEU A 37 9.051 -0.967 -1.734 1.00 0.00 C ATOM 526 CG LEU A 37 10.270 -0.989 -0.811 1.00 0.00 C ATOM 527 CD1 LEU A 37 10.834 -2.397 -0.705 1.00 0.00 C ATOM 528 CD2 LEU A 37 11.335 -0.023 -1.311 1.00 0.00 C ATOM 0 H LEU A 37 6.891 -0.368 -0.378 1.00 0.00 H new ATOM 0 HA LEU A 37 8.976 1.180 -1.785 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.369 -1.758 -1.421 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.381 -1.211 -2.744 1.00 0.00 H new ATOM 0 HG LEU A 37 9.955 -0.670 0.182 1.00 0.00 H new ATOM 0 HD11 LEU A 37 11.701 -2.393 -0.044 1.00 0.00 H new ATOM 0 HD12 LEU A 37 10.073 -3.064 -0.301 1.00 0.00 H new ATOM 0 HD13 LEU A 37 11.133 -2.744 -1.694 1.00 0.00 H new ATOM 0 HD21 LEU A 37 12.195 -0.052 -0.642 1.00 0.00 H new ATOM 0 HD22 LEU A 37 11.646 -0.312 -2.315 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.927 0.988 -1.335 1.00 0.00 H new ATOM 540 N ALA A 38 7.996 1.074 -4.084 1.00 0.00 N ATOM 541 CA ALA A 38 7.314 1.206 -5.365 1.00 0.00 C ATOM 542 C ALA A 38 7.126 -0.153 -6.030 1.00 0.00 C ATOM 543 O ALA A 38 8.079 -0.916 -6.185 1.00 0.00 O ATOM 544 CB ALA A 38 8.089 2.141 -6.281 1.00 0.00 C ATOM 0 H ALA A 38 8.910 1.525 -4.044 1.00 0.00 H new ATOM 0 HA ALA A 38 6.327 1.630 -5.181 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.568 2.230 -7.234 1.00 0.00 H new ATOM 0 HB2 ALA A 38 8.167 3.124 -5.816 1.00 0.00 H new ATOM 0 HB3 ALA A 38 9.088 1.739 -6.450 1.00 0.00 H new ATOM 550 N ASP A 39 5.891 -0.450 -6.419 1.00 0.00 N ATOM 551 CA ASP A 39 5.578 -1.719 -7.068 1.00 0.00 C ATOM 552 C ASP A 39 5.563 -2.858 -6.054 1.00 0.00 C ATOM 553 O ASP A 39 6.100 -3.936 -6.311 1.00 0.00 O ATOM 554 CB ASP A 39 6.593 -2.015 -8.173 1.00 0.00 C ATOM 555 CG ASP A 39 6.938 -0.784 -8.988 1.00 0.00 C ATOM 556 OD1 ASP A 39 7.826 -0.017 -8.560 1.00 0.00 O ATOM 557 OD2 ASP A 39 6.319 -0.587 -10.055 1.00 0.00 O ATOM 0 H ASP A 39 5.090 0.170 -6.297 1.00 0.00 H new ATOM 0 HA ASP A 39 4.585 -1.638 -7.511 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.502 -2.419 -7.728 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.192 -2.784 -8.834 1.00 0.00 H new ATOM 562 N GLU A 40 4.947 -2.612 -4.903 1.00 0.00 N ATOM 563 CA GLU A 40 4.865 -3.618 -3.850 1.00 0.00 C ATOM 564 C GLU A 40 3.458 -3.676 -3.262 1.00 0.00 C ATOM 565 O GLU A 40 2.881 -2.651 -2.900 1.00 0.00 O ATOM 566 CB GLU A 40 5.879 -3.315 -2.745 1.00 0.00 C ATOM 567 CG GLU A 40 5.304 -2.504 -1.596 1.00 0.00 C ATOM 568 CD GLU A 40 6.231 -2.454 -0.397 1.00 0.00 C ATOM 569 OE1 GLU A 40 7.188 -3.255 -0.353 1.00 0.00 O ATOM 570 OE2 GLU A 40 5.999 -1.614 0.498 1.00 0.00 O ATOM 0 H GLU A 40 4.497 -1.725 -4.675 1.00 0.00 H new ATOM 0 HA GLU A 40 5.097 -4.588 -4.290 1.00 0.00 H new ATOM 0 HB2 GLU A 40 6.270 -4.255 -2.355 1.00 0.00 H new ATOM 0 HB3 GLU A 40 6.721 -2.773 -3.175 1.00 0.00 H new ATOM 0 HG2 GLU A 40 5.103 -1.489 -1.938 1.00 0.00 H new ATOM 0 HG3 GLU A 40 4.349 -2.934 -1.295 1.00 0.00 H new ATOM 577 N VAL A 41 2.911 -4.884 -3.171 1.00 0.00 N ATOM 578 CA VAL A 41 1.573 -5.078 -2.626 1.00 0.00 C ATOM 579 C VAL A 41 1.631 -5.610 -1.199 1.00 0.00 C ATOM 580 O VAL A 41 2.216 -6.663 -0.942 1.00 0.00 O ATOM 581 CB VAL A 41 0.750 -6.052 -3.492 1.00 0.00 C ATOM 582 CG1 VAL A 41 -0.538 -6.439 -2.783 1.00 0.00 C ATOM 583 CG2 VAL A 41 0.456 -5.437 -4.852 1.00 0.00 C ATOM 0 H VAL A 41 3.374 -5.743 -3.468 1.00 0.00 H new ATOM 0 HA VAL A 41 1.087 -4.102 -2.627 1.00 0.00 H new ATOM 0 HB VAL A 41 1.337 -6.957 -3.647 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.106 -7.127 -3.410 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.301 -6.923 -1.836 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.132 -5.545 -2.595 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.126 -6.138 -5.450 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.111 -4.515 -4.720 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.394 -5.216 -5.362 1.00 0.00 H new ATOM 593 N ILE A 42 1.022 -4.876 -0.274 1.00 0.00 N ATOM 594 CA ILE A 42 1.003 -5.275 1.127 1.00 0.00 C ATOM 595 C ILE A 42 -0.425 -5.378 1.651 1.00 0.00 C ATOM 596 O ILE A 42 -1.383 -5.074 0.939 1.00 0.00 O ATOM 597 CB ILE A 42 1.790 -4.283 2.005 1.00 0.00 C ATOM 598 CG1 ILE A 42 1.215 -2.873 1.859 1.00 0.00 C ATOM 599 CG2 ILE A 42 3.265 -4.301 1.634 1.00 0.00 C ATOM 600 CD1 ILE A 42 1.533 -1.967 3.028 1.00 0.00 C ATOM 0 H ILE A 42 0.535 -4.001 -0.470 1.00 0.00 H new ATOM 0 HA ILE A 42 1.479 -6.254 1.182 1.00 0.00 H new ATOM 0 HB ILE A 42 1.695 -4.588 3.047 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.604 -2.424 0.945 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.133 -2.940 1.746 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.807 -3.595 2.263 1.00 0.00 H new ATOM 0 HG22 ILE A 42 3.666 -5.303 1.785 1.00 0.00 H new ATOM 0 HG23 ILE A 42 3.381 -4.018 0.588 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.094 -0.984 2.856 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.120 -2.394 3.942 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.614 -1.869 3.129 1.00 0.00 H new ATOM 612 N THR A 43 -0.562 -5.808 2.902 1.00 0.00 N ATOM 613 CA THR A 43 -1.873 -5.951 3.522 1.00 0.00 C ATOM 614 C THR A 43 -2.328 -4.640 4.152 1.00 0.00 C ATOM 615 O THR A 43 -1.664 -4.101 5.038 1.00 0.00 O ATOM 616 CB THR A 43 -1.867 -7.051 4.600 1.00 0.00 C ATOM 617 OG1 THR A 43 -1.617 -8.326 3.998 1.00 0.00 O ATOM 618 CG2 THR A 43 -3.194 -7.087 5.343 1.00 0.00 C ATOM 0 H THR A 43 0.220 -6.063 3.505 1.00 0.00 H new ATOM 0 HA THR A 43 -2.569 -6.232 2.731 1.00 0.00 H new ATOM 0 HB THR A 43 -1.075 -6.825 5.314 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.613 -9.020 4.690 1.00 0.00 H new ATOM 0 HG21 THR A 43 -3.166 -7.871 6.099 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.368 -6.125 5.825 1.00 0.00 H new ATOM 0 HG23 THR A 43 -4.000 -7.291 4.638 1.00 0.00 H new ATOM 626 N VAL A 44 -3.466 -4.131 3.691 1.00 0.00 N ATOM 627 CA VAL A 44 -4.012 -2.883 4.211 1.00 0.00 C ATOM 628 C VAL A 44 -5.376 -3.106 4.855 1.00 0.00 C ATOM 629 O VAL A 44 -6.170 -3.922 4.387 1.00 0.00 O ATOM 630 CB VAL A 44 -4.148 -1.823 3.102 1.00 0.00 C ATOM 631 CG1 VAL A 44 -2.780 -1.449 2.550 1.00 0.00 C ATOM 632 CG2 VAL A 44 -5.059 -2.327 1.993 1.00 0.00 C ATOM 0 H VAL A 44 -4.028 -4.564 2.958 1.00 0.00 H new ATOM 0 HA VAL A 44 -3.312 -2.522 4.964 1.00 0.00 H new ATOM 0 HB VAL A 44 -4.597 -0.928 3.532 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.896 -0.699 1.768 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -2.162 -1.044 3.352 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.300 -2.335 2.135 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -5.144 -1.566 1.218 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -4.640 -3.237 1.563 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -6.047 -2.540 2.402 1.00 0.00 H new ATOM 642 N PHE A 45 -5.643 -2.374 5.932 1.00 0.00 N ATOM 643 CA PHE A 45 -6.912 -2.492 6.641 1.00 0.00 C ATOM 644 C PHE A 45 -7.201 -1.231 7.451 1.00 0.00 C ATOM 645 O PHE A 45 -6.288 -0.600 7.983 1.00 0.00 O ATOM 646 CB PHE A 45 -6.893 -3.712 7.564 1.00 0.00 C ATOM 647 CG PHE A 45 -5.649 -3.813 8.399 1.00 0.00 C ATOM 648 CD1 PHE A 45 -4.417 -4.042 7.807 1.00 0.00 C ATOM 649 CD2 PHE A 45 -5.711 -3.678 9.777 1.00 0.00 C ATOM 650 CE1 PHE A 45 -3.270 -4.135 8.573 1.00 0.00 C ATOM 651 CE2 PHE A 45 -4.567 -3.770 10.548 1.00 0.00 C ATOM 652 CZ PHE A 45 -3.346 -3.999 9.945 1.00 0.00 C ATOM 0 H PHE A 45 -4.998 -1.693 6.333 1.00 0.00 H new ATOM 0 HA PHE A 45 -7.703 -2.617 5.902 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -7.761 -3.673 8.223 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -6.991 -4.615 6.961 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -4.352 -4.149 6.734 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -6.663 -3.499 10.254 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -2.316 -4.314 8.099 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -4.628 -3.663 11.621 1.00 0.00 H new ATOM 0 HZ PHE A 45 -2.452 -4.072 10.546 1.00 0.00 H new ATOM 662 N SER A 46 -8.477 -0.872 7.540 1.00 0.00 N ATOM 663 CA SER A 46 -8.887 0.315 8.281 1.00 0.00 C ATOM 664 C SER A 46 -8.869 0.050 9.784 1.00 0.00 C ATOM 665 O SER A 46 -8.971 -1.094 10.226 1.00 0.00 O ATOM 666 CB SER A 46 -10.287 0.755 7.847 1.00 0.00 C ATOM 667 OG SER A 46 -11.208 -0.318 7.931 1.00 0.00 O ATOM 0 H SER A 46 -9.245 -1.386 7.108 1.00 0.00 H new ATOM 0 HA SER A 46 -8.178 1.113 8.061 1.00 0.00 H new ATOM 0 HB2 SER A 46 -10.624 1.578 8.477 1.00 0.00 H new ATOM 0 HB3 SER A 46 -10.253 1.130 6.824 1.00 0.00 H new ATOM 0 HG SER A 46 -12.095 -0.010 7.650 1.00 0.00 H new ATOM 673 N VAL A 47 -8.739 1.118 10.565 1.00 0.00 N ATOM 674 CA VAL A 47 -8.708 1.003 12.018 1.00 0.00 C ATOM 675 C VAL A 47 -9.423 2.177 12.677 1.00 0.00 C ATOM 676 O VAL A 47 -9.398 3.298 12.169 1.00 0.00 O ATOM 677 CB VAL A 47 -7.262 0.935 12.545 1.00 0.00 C ATOM 678 CG1 VAL A 47 -7.250 0.593 14.027 1.00 0.00 C ATOM 679 CG2 VAL A 47 -6.453 -0.078 11.750 1.00 0.00 C ATOM 0 H VAL A 47 -8.653 2.072 10.216 1.00 0.00 H new ATOM 0 HA VAL A 47 -9.224 0.077 12.274 1.00 0.00 H new ATOM 0 HB VAL A 47 -6.801 1.914 12.418 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -6.220 0.549 14.382 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -7.793 1.359 14.581 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -7.728 -0.374 14.181 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -5.434 -0.113 12.136 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -6.911 -1.063 11.843 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -6.434 0.215 10.700 1.00 0.00 H new ATOM 689 N VAL A 48 -10.060 1.912 13.813 1.00 0.00 N ATOM 690 CA VAL A 48 -10.782 2.947 14.545 1.00 0.00 C ATOM 691 C VAL A 48 -9.926 4.196 14.716 1.00 0.00 C ATOM 692 O VAL A 48 -8.777 4.120 15.150 1.00 0.00 O ATOM 693 CB VAL A 48 -11.226 2.447 15.932 1.00 0.00 C ATOM 694 CG1 VAL A 48 -11.575 3.621 16.835 1.00 0.00 C ATOM 695 CG2 VAL A 48 -12.404 1.494 15.803 1.00 0.00 C ATOM 0 H VAL A 48 -10.091 0.989 14.247 1.00 0.00 H new ATOM 0 HA VAL A 48 -11.666 3.194 13.957 1.00 0.00 H new ATOM 0 HB VAL A 48 -10.397 1.903 16.386 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -11.887 3.249 17.811 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -10.701 4.262 16.953 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -12.388 4.194 16.389 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -12.704 1.151 16.793 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -13.239 2.010 15.329 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -12.114 0.637 15.194 1.00 0.00 H new ATOM 705 N GLY A 49 -10.494 5.348 14.373 1.00 0.00 N ATOM 706 CA GLY A 49 -9.769 6.599 14.496 1.00 0.00 C ATOM 707 C GLY A 49 -8.834 6.845 13.329 1.00 0.00 C ATOM 708 O GLY A 49 -8.434 7.980 13.074 1.00 0.00 O ATOM 0 H GLY A 49 -11.444 5.437 14.012 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -10.480 7.422 14.567 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.195 6.593 15.422 1.00 0.00 H new ATOM 712 N MET A 50 -8.482 5.777 12.620 1.00 0.00 N ATOM 713 CA MET A 50 -7.587 5.883 11.473 1.00 0.00 C ATOM 714 C MET A 50 -8.144 6.853 10.436 1.00 0.00 C ATOM 715 O MET A 50 -9.326 6.802 10.097 1.00 0.00 O ATOM 716 CB MET A 50 -7.372 4.507 10.839 1.00 0.00 C ATOM 717 CG MET A 50 -6.153 4.440 9.933 1.00 0.00 C ATOM 718 SD MET A 50 -4.644 4.023 10.829 1.00 0.00 S ATOM 719 CE MET A 50 -3.749 3.109 9.576 1.00 0.00 C ATOM 0 H MET A 50 -8.802 4.829 12.819 1.00 0.00 H new ATOM 0 HA MET A 50 -6.629 6.267 11.825 1.00 0.00 H new ATOM 0 HB2 MET A 50 -7.268 3.764 11.630 1.00 0.00 H new ATOM 0 HB3 MET A 50 -8.258 4.239 10.263 1.00 0.00 H new ATOM 0 HG2 MET A 50 -6.325 3.698 9.153 1.00 0.00 H new ATOM 0 HG3 MET A 50 -6.022 5.401 9.435 1.00 0.00 H new ATOM 0 HE1 MET A 50 -2.783 2.797 9.973 1.00 0.00 H new ATOM 0 HE2 MET A 50 -4.324 2.229 9.287 1.00 0.00 H new ATOM 0 HE3 MET A 50 -3.595 3.744 8.703 1.00 0.00 H new ATOM 729 N ASP A 51 -7.286 7.735 9.937 1.00 0.00 N ATOM 730 CA ASP A 51 -7.692 8.716 8.938 1.00 0.00 C ATOM 731 C ASP A 51 -8.035 8.036 7.616 1.00 0.00 C ATOM 732 O ASP A 51 -7.460 7.004 7.270 1.00 0.00 O ATOM 733 CB ASP A 51 -6.582 9.746 8.722 1.00 0.00 C ATOM 734 CG ASP A 51 -5.721 9.937 9.956 1.00 0.00 C ATOM 735 OD1 ASP A 51 -6.262 10.372 10.994 1.00 0.00 O ATOM 736 OD2 ASP A 51 -4.508 9.652 9.883 1.00 0.00 O ATOM 0 H ASP A 51 -6.304 7.791 10.208 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.583 9.225 9.306 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -5.954 9.429 7.890 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -7.026 10.701 8.441 1.00 0.00 H new ATOM 741 N SER A 52 -8.977 8.620 6.883 1.00 0.00 N ATOM 742 CA SER A 52 -9.401 8.068 5.601 1.00 0.00 C ATOM 743 C SER A 52 -8.253 8.084 4.596 1.00 0.00 C ATOM 744 O SER A 52 -8.221 7.285 3.661 1.00 0.00 O ATOM 745 CB SER A 52 -10.589 8.858 5.049 1.00 0.00 C ATOM 746 OG SER A 52 -11.597 9.018 6.032 1.00 0.00 O ATOM 0 H SER A 52 -9.462 9.476 7.155 1.00 0.00 H new ATOM 0 HA SER A 52 -9.705 7.034 5.762 1.00 0.00 H new ATOM 0 HB2 SER A 52 -10.252 9.836 4.707 1.00 0.00 H new ATOM 0 HB3 SER A 52 -11.001 8.342 4.182 1.00 0.00 H new ATOM 0 HG SER A 52 -12.344 9.528 5.654 1.00 0.00 H new ATOM 752 N ASP A 53 -7.313 9.001 4.797 1.00 0.00 N ATOM 753 CA ASP A 53 -6.161 9.122 3.910 1.00 0.00 C ATOM 754 C ASP A 53 -5.004 8.258 4.401 1.00 0.00 C ATOM 755 O ASP A 53 -3.859 8.446 3.990 1.00 0.00 O ATOM 756 CB ASP A 53 -5.718 10.582 3.812 1.00 0.00 C ATOM 757 CG ASP A 53 -6.734 11.449 3.094 1.00 0.00 C ATOM 758 OD1 ASP A 53 -7.679 11.927 3.756 1.00 0.00 O ATOM 759 OD2 ASP A 53 -6.584 11.649 1.870 1.00 0.00 O ATOM 0 H ASP A 53 -7.326 9.671 5.566 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.457 8.773 2.921 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.552 10.976 4.815 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -4.764 10.635 3.287 1.00 0.00 H new ATOM 764 N TRP A 54 -5.311 7.312 5.281 1.00 0.00 N ATOM 765 CA TRP A 54 -4.295 6.420 5.829 1.00 0.00 C ATOM 766 C TRP A 54 -4.905 5.081 6.229 1.00 0.00 C ATOM 767 O TRP A 54 -5.986 5.031 6.819 1.00 0.00 O ATOM 768 CB TRP A 54 -3.616 7.066 7.037 1.00 0.00 C ATOM 769 CG TRP A 54 -2.802 8.274 6.685 1.00 0.00 C ATOM 770 CD1 TRP A 54 -3.263 9.546 6.494 1.00 0.00 C ATOM 771 CD2 TRP A 54 -1.386 8.323 6.481 1.00 0.00 C ATOM 772 NE1 TRP A 54 -2.218 10.382 6.183 1.00 0.00 N ATOM 773 CE2 TRP A 54 -1.056 9.657 6.170 1.00 0.00 C ATOM 774 CE3 TRP A 54 -0.364 7.371 6.532 1.00 0.00 C ATOM 775 CZ2 TRP A 54 0.252 10.059 5.910 1.00 0.00 C ATOM 776 CZ3 TRP A 54 0.933 7.772 6.274 1.00 0.00 C ATOM 777 CH2 TRP A 54 1.232 9.106 5.967 1.00 0.00 C ATOM 0 H TRP A 54 -6.254 7.143 5.630 1.00 0.00 H new ATOM 0 HA TRP A 54 -3.549 6.242 5.055 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -4.377 7.349 7.764 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -2.972 6.331 7.519 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -4.296 9.849 6.575 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -2.295 11.381 5.993 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.584 6.340 6.769 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.484 11.086 5.672 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 1.730 7.044 6.310 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.256 9.387 5.772 1.00 0.00 H new ATOM 788 N LEU A 55 -4.208 3.998 5.905 1.00 0.00 N ATOM 789 CA LEU A 55 -4.682 2.657 6.231 1.00 0.00 C ATOM 790 C LEU A 55 -3.659 1.909 7.079 1.00 0.00 C ATOM 791 O LEU A 55 -2.552 2.396 7.306 1.00 0.00 O ATOM 792 CB LEU A 55 -4.972 1.872 4.951 1.00 0.00 C ATOM 793 CG LEU A 55 -6.395 1.984 4.402 1.00 0.00 C ATOM 794 CD1 LEU A 55 -6.433 1.595 2.933 1.00 0.00 C ATOM 795 CD2 LEU A 55 -7.349 1.116 5.210 1.00 0.00 C ATOM 0 H LEU A 55 -3.313 4.022 5.417 1.00 0.00 H new ATOM 0 HA LEU A 55 -5.602 2.754 6.807 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -4.279 2.206 4.179 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -4.758 0.820 5.138 1.00 0.00 H new ATOM 0 HG LEU A 55 -6.717 3.022 4.490 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.454 1.681 2.560 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -5.782 2.258 2.364 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -6.091 0.566 2.820 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -8.357 1.208 4.805 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -7.030 0.075 5.154 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -7.345 1.442 6.250 1.00 0.00 H new ATOM 807 N MET A 56 -4.037 0.723 7.543 1.00 0.00 N ATOM 808 CA MET A 56 -3.150 -0.094 8.364 1.00 0.00 C ATOM 809 C MET A 56 -2.350 -1.064 7.500 1.00 0.00 C ATOM 810 O MET A 56 -2.859 -2.105 7.084 1.00 0.00 O ATOM 811 CB MET A 56 -3.956 -0.869 9.409 1.00 0.00 C ATOM 812 CG MET A 56 -3.188 -1.134 10.694 1.00 0.00 C ATOM 813 SD MET A 56 -2.678 0.383 11.524 1.00 0.00 S ATOM 814 CE MET A 56 -1.025 -0.060 12.053 1.00 0.00 C ATOM 0 H MET A 56 -4.951 0.306 7.365 1.00 0.00 H new ATOM 0 HA MET A 56 -2.453 0.571 8.874 1.00 0.00 H new ATOM 0 HB2 MET A 56 -4.862 -0.310 9.645 1.00 0.00 H new ATOM 0 HB3 MET A 56 -4.271 -1.821 8.981 1.00 0.00 H new ATOM 0 HG2 MET A 56 -3.810 -1.722 11.369 1.00 0.00 H new ATOM 0 HG3 MET A 56 -2.306 -1.734 10.469 1.00 0.00 H new ATOM 0 HE1 MET A 56 -0.431 0.844 12.187 1.00 0.00 H new ATOM 0 HE2 MET A 56 -1.078 -0.602 12.997 1.00 0.00 H new ATOM 0 HE3 MET A 56 -0.558 -0.692 11.297 1.00 0.00 H new ATOM 824 N GLY A 57 -1.095 -0.716 7.233 1.00 0.00 N ATOM 825 CA GLY A 57 -0.246 -1.567 6.420 1.00 0.00 C ATOM 826 C GLY A 57 0.609 -2.500 7.253 1.00 0.00 C ATOM 827 O GLY A 57 1.117 -2.113 8.305 1.00 0.00 O ATOM 0 H GLY A 57 -0.651 0.140 7.565 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.867 -2.155 5.744 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.399 -0.945 5.800 1.00 0.00 H new ATOM 831 N GLU A 58 0.766 -3.734 6.784 1.00 0.00 N ATOM 832 CA GLU A 58 1.563 -4.726 7.496 1.00 0.00 C ATOM 833 C GLU A 58 2.636 -5.317 6.586 1.00 0.00 C ATOM 834 O GLU A 58 2.333 -6.061 5.653 1.00 0.00 O ATOM 835 CB GLU A 58 0.666 -5.842 8.036 1.00 0.00 C ATOM 836 CG GLU A 58 1.364 -6.759 9.026 1.00 0.00 C ATOM 837 CD GLU A 58 0.460 -7.865 9.535 1.00 0.00 C ATOM 838 OE1 GLU A 58 -0.630 -7.546 10.055 1.00 0.00 O ATOM 839 OE2 GLU A 58 0.842 -9.047 9.413 1.00 0.00 O ATOM 0 H GLU A 58 0.352 -4.070 5.915 1.00 0.00 H new ATOM 0 HA GLU A 58 2.054 -4.228 8.332 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -0.204 -5.396 8.518 1.00 0.00 H new ATOM 0 HB3 GLU A 58 0.298 -6.437 7.200 1.00 0.00 H new ATOM 0 HG2 GLU A 58 2.240 -7.201 8.551 1.00 0.00 H new ATOM 0 HG3 GLU A 58 1.722 -6.170 9.870 1.00 0.00 H new ATOM 846 N ARG A 59 3.891 -4.980 6.865 1.00 0.00 N ATOM 847 CA ARG A 59 5.009 -5.475 6.071 1.00 0.00 C ATOM 848 C ARG A 59 5.859 -6.451 6.879 1.00 0.00 C ATOM 849 O ARG A 59 6.613 -6.048 7.763 1.00 0.00 O ATOM 850 CB ARG A 59 5.874 -4.310 5.586 1.00 0.00 C ATOM 851 CG ARG A 59 6.569 -4.577 4.261 1.00 0.00 C ATOM 852 CD ARG A 59 7.234 -3.322 3.718 1.00 0.00 C ATOM 853 NE ARG A 59 8.575 -3.132 4.265 1.00 0.00 N ATOM 854 CZ ARG A 59 9.307 -2.044 4.056 1.00 0.00 C ATOM 855 NH1 ARG A 59 8.830 -1.052 3.315 1.00 0.00 N ATOM 856 NH2 ARG A 59 10.518 -1.945 4.587 1.00 0.00 N ATOM 0 H ARG A 59 4.159 -4.366 7.635 1.00 0.00 H new ATOM 0 HA ARG A 59 4.603 -6.001 5.207 1.00 0.00 H new ATOM 0 HB2 ARG A 59 5.250 -3.422 5.487 1.00 0.00 H new ATOM 0 HB3 ARG A 59 6.626 -4.088 6.343 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.317 -5.359 4.392 1.00 0.00 H new ATOM 0 HG3 ARG A 59 5.844 -4.948 3.537 1.00 0.00 H new ATOM 0 HD2 ARG A 59 7.291 -3.384 2.631 1.00 0.00 H new ATOM 0 HD3 ARG A 59 6.619 -2.454 3.956 1.00 0.00 H new ATOM 0 HE ARG A 59 8.971 -3.876 4.839 1.00 0.00 H new ATOM 0 HH11 ARG A 59 7.899 -1.124 2.904 1.00 0.00 H new ATOM 0 HH12 ARG A 59 9.394 -0.217 3.156 1.00 0.00 H new ATOM 0 HH21 ARG A 59 10.889 -2.705 5.157 1.00 0.00 H new ATOM 0 HH22 ARG A 59 11.079 -1.109 4.425 1.00 0.00 H new ATOM 870 N GLY A 60 5.731 -7.737 6.568 1.00 0.00 N ATOM 871 CA GLY A 60 6.492 -8.751 7.274 1.00 0.00 C ATOM 872 C GLY A 60 6.107 -8.851 8.737 1.00 0.00 C ATOM 873 O GLY A 60 5.089 -9.454 9.077 1.00 0.00 O ATOM 0 H GLY A 60 5.114 -8.095 5.839 1.00 0.00 H new ATOM 0 HA2 GLY A 60 6.337 -9.717 6.794 1.00 0.00 H new ATOM 0 HA3 GLY A 60 7.555 -8.523 7.196 1.00 0.00 H new ATOM 877 N ASN A 61 6.922 -8.261 9.604 1.00 0.00 N ATOM 878 CA ASN A 61 6.662 -8.289 11.039 1.00 0.00 C ATOM 879 C ASN A 61 6.562 -6.874 11.601 1.00 0.00 C ATOM 880 O ASN A 61 7.048 -6.596 12.697 1.00 0.00 O ATOM 881 CB ASN A 61 7.767 -9.061 11.764 1.00 0.00 C ATOM 882 CG ASN A 61 7.943 -10.466 11.220 1.00 0.00 C ATOM 883 OD1 ASN A 61 7.102 -11.338 11.440 1.00 0.00 O ATOM 884 ND2 ASN A 61 9.040 -10.691 10.506 1.00 0.00 N ATOM 0 H ASN A 61 7.768 -7.757 9.339 1.00 0.00 H new ATOM 0 HA ASN A 61 5.709 -8.794 11.201 1.00 0.00 H new ATOM 0 HB2 ASN A 61 8.707 -8.518 11.671 1.00 0.00 H new ATOM 0 HB3 ASN A 61 7.533 -9.113 12.827 1.00 0.00 H new ATOM 0 HD21 ASN A 61 9.213 -11.617 10.114 1.00 0.00 H new ATOM 0 HD22 ASN A 61 9.710 -9.938 10.349 1.00 0.00 H new ATOM 891 N GLN A 62 5.928 -5.986 10.843 1.00 0.00 N ATOM 892 CA GLN A 62 5.764 -4.600 11.266 1.00 0.00 C ATOM 893 C GLN A 62 4.381 -4.077 10.892 1.00 0.00 C ATOM 894 O GLN A 62 3.676 -4.677 10.081 1.00 0.00 O ATOM 895 CB GLN A 62 6.843 -3.720 10.634 1.00 0.00 C ATOM 896 CG GLN A 62 8.170 -3.758 11.374 1.00 0.00 C ATOM 897 CD GLN A 62 8.990 -2.499 11.168 1.00 0.00 C ATOM 898 OE1 GLN A 62 8.544 -1.396 11.486 1.00 0.00 O ATOM 899 NE2 GLN A 62 10.195 -2.658 10.634 1.00 0.00 N ATOM 0 H GLN A 62 5.520 -6.201 9.933 1.00 0.00 H new ATOM 0 HA GLN A 62 5.865 -4.563 12.351 1.00 0.00 H new ATOM 0 HB2 GLN A 62 7.002 -4.038 9.604 1.00 0.00 H new ATOM 0 HB3 GLN A 62 6.486 -2.691 10.598 1.00 0.00 H new ATOM 0 HG2 GLN A 62 7.984 -3.895 12.439 1.00 0.00 H new ATOM 0 HG3 GLN A 62 8.745 -4.621 11.037 1.00 0.00 H new ATOM 0 HE21 GLN A 62 10.524 -3.591 10.386 1.00 0.00 H new ATOM 0 HE22 GLN A 62 10.792 -1.847 10.472 1.00 0.00 H new ATOM 908 N LYS A 63 3.998 -2.953 11.489 1.00 0.00 N ATOM 909 CA LYS A 63 2.700 -2.347 11.219 1.00 0.00 C ATOM 910 C LYS A 63 2.755 -0.834 11.409 1.00 0.00 C ATOM 911 O LYS A 63 3.509 -0.331 12.240 1.00 0.00 O ATOM 912 CB LYS A 63 1.632 -2.948 12.137 1.00 0.00 C ATOM 913 CG LYS A 63 0.990 -4.206 11.580 1.00 0.00 C ATOM 914 CD LYS A 63 -0.446 -4.357 12.055 1.00 0.00 C ATOM 915 CE LYS A 63 -0.515 -4.583 13.557 1.00 0.00 C ATOM 916 NZ LYS A 63 -0.232 -3.335 14.319 1.00 0.00 N ATOM 0 H LYS A 63 4.569 -2.443 12.163 1.00 0.00 H new ATOM 0 HA LYS A 63 2.439 -2.556 10.182 1.00 0.00 H new ATOM 0 HB2 LYS A 63 2.082 -3.177 13.103 1.00 0.00 H new ATOM 0 HB3 LYS A 63 0.857 -2.203 12.315 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.012 -4.175 10.491 1.00 0.00 H new ATOM 0 HG3 LYS A 63 1.569 -5.077 11.886 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -1.013 -3.463 11.794 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -0.915 -5.194 11.538 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -1.504 -4.955 13.823 1.00 0.00 H new ATOM 0 HE3 LYS A 63 0.202 -5.353 13.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -0.826 -3.307 15.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 0.771 -3.316 14.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -0.442 -2.509 13.723 1.00 0.00 H new ATOM 930 N GLY A 64 1.950 -0.115 10.633 1.00 0.00 N ATOM 931 CA GLY A 64 1.923 1.333 10.732 1.00 0.00 C ATOM 932 C GLY A 64 0.875 1.956 9.832 1.00 0.00 C ATOM 933 O GLY A 64 0.010 1.260 9.298 1.00 0.00 O ATOM 0 H GLY A 64 1.316 -0.509 9.938 1.00 0.00 H new ATOM 0 HA2 GLY A 64 1.727 1.620 11.765 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.904 1.730 10.471 1.00 0.00 H new ATOM 937 N LYS A 65 0.949 3.272 9.662 1.00 0.00 N ATOM 938 CA LYS A 65 0.000 3.990 8.821 1.00 0.00 C ATOM 939 C LYS A 65 0.549 4.167 7.409 1.00 0.00 C ATOM 940 O LYS A 65 1.679 4.621 7.224 1.00 0.00 O ATOM 941 CB LYS A 65 -0.320 5.357 9.430 1.00 0.00 C ATOM 942 CG LYS A 65 -1.030 5.275 10.771 1.00 0.00 C ATOM 943 CD LYS A 65 -1.948 6.465 10.990 1.00 0.00 C ATOM 944 CE LYS A 65 -1.181 7.778 10.939 1.00 0.00 C ATOM 945 NZ LYS A 65 -1.829 8.831 11.769 1.00 0.00 N ATOM 0 H LYS A 65 1.658 3.863 10.096 1.00 0.00 H new ATOM 0 HA LYS A 65 -0.915 3.401 8.765 1.00 0.00 H new ATOM 0 HB2 LYS A 65 0.607 5.917 9.553 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -0.942 5.919 8.733 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -1.610 4.353 10.821 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -0.292 5.231 11.572 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -2.728 6.469 10.229 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -2.445 6.370 11.956 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -0.161 7.617 11.288 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -1.114 8.120 9.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -1.168 9.623 11.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -2.686 9.172 11.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -2.085 8.434 12.695 1.00 0.00 H new ATOM 959 N VAL A 66 -0.257 3.808 6.416 1.00 0.00 N ATOM 960 CA VAL A 66 0.148 3.930 5.020 1.00 0.00 C ATOM 961 C VAL A 66 -0.770 4.884 4.263 1.00 0.00 C ATOM 962 O VAL A 66 -1.995 4.810 4.355 1.00 0.00 O ATOM 963 CB VAL A 66 0.143 2.562 4.313 1.00 0.00 C ATOM 964 CG1 VAL A 66 1.195 1.644 4.919 1.00 0.00 C ATOM 965 CG2 VAL A 66 -1.237 1.927 4.389 1.00 0.00 C ATOM 0 H VAL A 66 -1.195 3.430 6.552 1.00 0.00 H new ATOM 0 HA VAL A 66 1.163 4.328 5.018 1.00 0.00 H new ATOM 0 HB VAL A 66 0.390 2.715 3.262 1.00 0.00 H new ATOM 0 HG11 VAL A 66 1.177 0.682 4.407 1.00 0.00 H new ATOM 0 HG12 VAL A 66 2.180 2.096 4.807 1.00 0.00 H new ATOM 0 HG13 VAL A 66 0.982 1.496 5.978 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -1.221 0.961 3.884 1.00 0.00 H new ATOM 0 HG22 VAL A 66 -1.516 1.786 5.433 1.00 0.00 H new ATOM 0 HG23 VAL A 66 -1.964 2.578 3.904 1.00 0.00 H new ATOM 975 N PRO A 67 -0.164 5.802 3.495 1.00 0.00 N ATOM 976 CA PRO A 67 -0.908 6.789 2.706 1.00 0.00 C ATOM 977 C PRO A 67 -1.648 6.154 1.533 1.00 0.00 C ATOM 978 O PRO A 67 -1.035 5.539 0.660 1.00 0.00 O ATOM 979 CB PRO A 67 0.184 7.734 2.200 1.00 0.00 C ATOM 980 CG PRO A 67 1.425 6.909 2.190 1.00 0.00 C ATOM 981 CD PRO A 67 1.293 5.948 3.339 1.00 0.00 C ATOM 0 HA PRO A 67 -1.680 7.284 3.295 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -0.049 8.111 1.204 1.00 0.00 H new ATOM 0 HB3 PRO A 67 0.290 8.601 2.852 1.00 0.00 H new ATOM 0 HG2 PRO A 67 1.531 6.376 1.245 1.00 0.00 H new ATOM 0 HG3 PRO A 67 2.310 7.535 2.304 1.00 0.00 H new ATOM 0 HD2 PRO A 67 1.772 4.993 3.121 1.00 0.00 H new ATOM 0 HD3 PRO A 67 1.757 6.338 4.245 1.00 0.00 H new ATOM 989 N ILE A 68 -2.968 6.307 1.520 1.00 0.00 N ATOM 990 CA ILE A 68 -3.790 5.749 0.454 1.00 0.00 C ATOM 991 C ILE A 68 -3.404 6.335 -0.901 1.00 0.00 C ATOM 992 O ILE A 68 -3.451 5.649 -1.922 1.00 0.00 O ATOM 993 CB ILE A 68 -5.288 6.007 0.704 1.00 0.00 C ATOM 994 CG1 ILE A 68 -5.813 5.072 1.795 1.00 0.00 C ATOM 995 CG2 ILE A 68 -6.079 5.827 -0.583 1.00 0.00 C ATOM 996 CD1 ILE A 68 -5.656 5.625 3.193 1.00 0.00 C ATOM 0 H ILE A 68 -3.491 6.813 2.235 1.00 0.00 H new ATOM 0 HA ILE A 68 -3.611 4.674 0.447 1.00 0.00 H new ATOM 0 HB ILE A 68 -5.413 7.036 1.042 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -6.868 4.868 1.610 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -5.288 4.119 1.729 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -7.136 6.013 -0.390 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -5.718 6.531 -1.333 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -5.951 4.808 -0.949 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -6.050 4.909 3.914 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -4.600 5.803 3.398 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -6.205 6.563 3.277 1.00 0.00 H new ATOM 1008 N THR A 69 -3.022 7.608 -0.902 1.00 0.00 N ATOM 1009 CA THR A 69 -2.627 8.286 -2.130 1.00 0.00 C ATOM 1010 C THR A 69 -1.495 7.543 -2.829 1.00 0.00 C ATOM 1011 O THR A 69 -1.277 7.710 -4.029 1.00 0.00 O ATOM 1012 CB THR A 69 -2.182 9.735 -1.854 1.00 0.00 C ATOM 1013 OG1 THR A 69 -1.516 9.809 -0.588 1.00 0.00 O ATOM 1014 CG2 THR A 69 -3.375 10.679 -1.862 1.00 0.00 C ATOM 0 H THR A 69 -2.978 8.190 -0.066 1.00 0.00 H new ATOM 0 HA THR A 69 -3.503 8.300 -2.778 1.00 0.00 H new ATOM 0 HB THR A 69 -1.495 10.038 -2.644 1.00 0.00 H new ATOM 0 HG1 THR A 69 -1.234 10.733 -0.420 1.00 0.00 H new ATOM 0 HG21 THR A 69 -3.036 11.696 -1.665 1.00 0.00 H new ATOM 0 HG22 THR A 69 -3.862 10.641 -2.836 1.00 0.00 H new ATOM 0 HG23 THR A 69 -4.083 10.377 -1.090 1.00 0.00 H new ATOM 1022 N TYR A 70 -0.777 6.721 -2.072 1.00 0.00 N ATOM 1023 CA TYR A 70 0.335 5.953 -2.619 1.00 0.00 C ATOM 1024 C TYR A 70 -0.075 4.506 -2.873 1.00 0.00 C ATOM 1025 O TYR A 70 0.654 3.743 -3.508 1.00 0.00 O ATOM 1026 CB TYR A 70 1.530 5.996 -1.666 1.00 0.00 C ATOM 1027 CG TYR A 70 2.245 7.328 -1.650 1.00 0.00 C ATOM 1028 CD1 TYR A 70 1.563 8.502 -1.354 1.00 0.00 C ATOM 1029 CD2 TYR A 70 3.603 7.413 -1.932 1.00 0.00 C ATOM 1030 CE1 TYR A 70 2.212 9.721 -1.340 1.00 0.00 C ATOM 1031 CE2 TYR A 70 4.261 8.628 -1.918 1.00 0.00 C ATOM 1032 CZ TYR A 70 3.561 9.779 -1.622 1.00 0.00 C ATOM 1033 OH TYR A 70 4.211 10.992 -1.608 1.00 0.00 O ATOM 0 H TYR A 70 -0.945 6.569 -1.077 1.00 0.00 H new ATOM 0 HA TYR A 70 0.621 6.403 -3.570 1.00 0.00 H new ATOM 0 HB2 TYR A 70 1.188 5.765 -0.657 1.00 0.00 H new ATOM 0 HB3 TYR A 70 2.238 5.217 -1.949 1.00 0.00 H new ATOM 0 HD1 TYR A 70 0.507 8.460 -1.131 1.00 0.00 H new ATOM 0 HD2 TYR A 70 4.154 6.514 -2.166 1.00 0.00 H new ATOM 0 HE1 TYR A 70 1.666 10.624 -1.109 1.00 0.00 H new ATOM 0 HE2 TYR A 70 5.317 8.676 -2.138 1.00 0.00 H new ATOM 0 HH TYR A 70 5.157 10.859 -1.827 1.00 0.00 H new ATOM 1043 N LEU A 71 -1.248 4.134 -2.372 1.00 0.00 N ATOM 1044 CA LEU A 71 -1.759 2.778 -2.544 1.00 0.00 C ATOM 1045 C LEU A 71 -2.935 2.758 -3.515 1.00 0.00 C ATOM 1046 O LEU A 71 -3.729 3.697 -3.562 1.00 0.00 O ATOM 1047 CB LEU A 71 -2.187 2.198 -1.195 1.00 0.00 C ATOM 1048 CG LEU A 71 -1.268 2.504 -0.011 1.00 0.00 C ATOM 1049 CD1 LEU A 71 -2.060 2.524 1.287 1.00 0.00 C ATOM 1050 CD2 LEU A 71 -0.140 1.486 0.065 1.00 0.00 C ATOM 0 H LEU A 71 -1.863 4.752 -1.843 1.00 0.00 H new ATOM 0 HA LEU A 71 -0.959 2.165 -2.959 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -3.184 2.571 -0.961 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -2.268 1.116 -1.296 1.00 0.00 H new ATOM 0 HG LEU A 71 -0.830 3.491 -0.160 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -1.390 2.743 2.119 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -2.832 3.292 1.231 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -2.527 1.551 1.444 1.00 0.00 H new ATOM 0 HD21 LEU A 71 0.504 1.719 0.913 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -0.559 0.488 0.191 1.00 0.00 H new ATOM 0 HD23 LEU A 71 0.444 1.521 -0.855 1.00 0.00 H new ATOM 1062 N GLU A 72 -3.041 1.681 -4.287 1.00 0.00 N ATOM 1063 CA GLU A 72 -4.121 1.539 -5.255 1.00 0.00 C ATOM 1064 C GLU A 72 -4.898 0.247 -5.018 1.00 0.00 C ATOM 1065 O GLU A 72 -4.617 -0.782 -5.634 1.00 0.00 O ATOM 1066 CB GLU A 72 -3.565 1.558 -6.681 1.00 0.00 C ATOM 1067 CG GLU A 72 -4.564 1.103 -7.731 1.00 0.00 C ATOM 1068 CD GLU A 72 -4.273 1.680 -9.102 1.00 0.00 C ATOM 1069 OE1 GLU A 72 -3.162 1.445 -9.622 1.00 0.00 O ATOM 1070 OE2 GLU A 72 -5.156 2.367 -9.656 1.00 0.00 O ATOM 0 H GLU A 72 -2.392 0.895 -4.260 1.00 0.00 H new ATOM 0 HA GLU A 72 -4.801 2.381 -5.127 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -3.235 2.569 -6.920 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -2.685 0.917 -6.727 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -4.554 0.015 -7.789 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -5.568 1.396 -7.423 1.00 0.00 H new ATOM 1077 N LEU A 73 -5.877 0.308 -4.122 1.00 0.00 N ATOM 1078 CA LEU A 73 -6.695 -0.857 -3.802 1.00 0.00 C ATOM 1079 C LEU A 73 -7.136 -1.578 -5.072 1.00 0.00 C ATOM 1080 O LEU A 73 -8.020 -1.110 -5.790 1.00 0.00 O ATOM 1081 CB LEU A 73 -7.921 -0.435 -2.990 1.00 0.00 C ATOM 1082 CG LEU A 73 -7.656 0.505 -1.814 1.00 0.00 C ATOM 1083 CD1 LEU A 73 -8.921 0.702 -0.992 1.00 0.00 C ATOM 1084 CD2 LEU A 73 -6.531 -0.033 -0.943 1.00 0.00 C ATOM 0 H LEU A 73 -6.124 1.151 -3.604 1.00 0.00 H new ATOM 0 HA LEU A 73 -6.091 -1.543 -3.208 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -8.629 0.048 -3.663 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -8.406 -1.333 -2.609 1.00 0.00 H new ATOM 0 HG LEU A 73 -7.350 1.473 -2.210 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -8.713 1.374 -0.159 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -9.700 1.134 -1.621 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -9.258 -0.260 -0.606 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -6.357 0.649 -0.111 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -6.808 -1.014 -0.556 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -5.621 -0.121 -1.537 1.00 0.00 H new ATOM 1096 N LEU A 74 -6.515 -2.721 -5.342 1.00 0.00 N ATOM 1097 CA LEU A 74 -6.845 -3.510 -6.524 1.00 0.00 C ATOM 1098 C LEU A 74 -8.267 -4.054 -6.437 1.00 0.00 C ATOM 1099 O LEU A 74 -8.970 -3.826 -5.453 1.00 0.00 O ATOM 1100 CB LEU A 74 -5.853 -4.664 -6.684 1.00 0.00 C ATOM 1101 CG LEU A 74 -4.377 -4.310 -6.506 1.00 0.00 C ATOM 1102 CD1 LEU A 74 -3.561 -5.557 -6.201 1.00 0.00 C ATOM 1103 CD2 LEU A 74 -3.842 -3.611 -7.747 1.00 0.00 C ATOM 0 H LEU A 74 -5.781 -3.122 -4.759 1.00 0.00 H new ATOM 0 HA LEU A 74 -6.779 -2.859 -7.395 1.00 0.00 H new ATOM 0 HB2 LEU A 74 -6.109 -5.440 -5.962 1.00 0.00 H new ATOM 0 HB3 LEU A 74 -5.985 -5.095 -7.676 1.00 0.00 H new ATOM 0 HG LEU A 74 -4.287 -3.627 -5.662 1.00 0.00 H new ATOM 0 HD11 LEU A 74 -2.513 -5.285 -6.078 1.00 0.00 H new ATOM 0 HD12 LEU A 74 -3.927 -6.016 -5.283 1.00 0.00 H new ATOM 0 HD13 LEU A 74 -3.657 -6.265 -7.024 1.00 0.00 H new ATOM 0 HD21 LEU A 74 -2.790 -3.367 -7.602 1.00 0.00 H new ATOM 0 HD22 LEU A 74 -3.946 -4.270 -8.609 1.00 0.00 H new ATOM 0 HD23 LEU A 74 -4.407 -2.695 -7.921 1.00 0.00 H new