USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 460 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 33 LYS NZ :NH3+ 156:sc= -0.296 (180deg=0) USER MOD Set 1.2: A 35 LYS NZ :NH3+ -139:sc= -0.296 (180deg=-0.606) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 168:sc= -0.0111 (180deg=-0.199) USER MOD Single : A 38 TYR OH : rot 150:sc= -0.378 USER MOD Single : A 41 LYS NZ :NH3+ 136:sc= -0.0333 (180deg=-0.286) USER MOD Single : A 43 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00191) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -3.88! K(o=-3.9!,f=-0.85) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -3.33! K(o=-3.3!,f=-1.1) USER MOD Single : A 60 CYS SG : rot 180:sc= -0.206 USER MOD Single : A 69 GLN : amide:sc= -2.98! K(o=-3!,f=-0.58) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 71 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : B 5 GLN : amide:sc= -8.78! C(o=-8.8!,f=-13!) USER MOD Single : B 6 THR OG1 : rot 126:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 179 N GLU A 19 -11.591 -5.605 2.622 1.00 0.00 N ATOM 180 CA GLU A 19 -10.911 -6.864 2.336 1.00 0.00 C ATOM 181 C GLU A 19 -9.439 -6.636 1.997 1.00 0.00 C ATOM 182 O GLU A 19 -9.098 -5.698 1.277 1.00 0.00 O ATOM 183 CB GLU A 19 -11.607 -7.565 1.173 1.00 0.00 C ATOM 184 CG GLU A 19 -10.929 -8.855 0.739 1.00 0.00 C ATOM 185 CD GLU A 19 -11.619 -9.513 -0.442 1.00 0.00 C ATOM 186 OE1 GLU A 19 -12.625 -8.955 -0.929 1.00 0.00 O ATOM 187 OE2 GLU A 19 -11.152 -10.586 -0.878 1.00 0.00 O ATOM 0 HA GLU A 19 -10.958 -7.489 3.228 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -12.636 -7.784 1.457 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -11.649 -6.884 0.323 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.892 -8.645 0.477 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.911 -9.551 1.578 1.00 0.00 H new ATOM 194 N GLU A 20 -8.574 -7.505 2.518 1.00 0.00 N ATOM 195 CA GLU A 20 -7.138 -7.404 2.266 1.00 0.00 C ATOM 196 C GLU A 20 -6.795 -7.896 0.864 1.00 0.00 C ATOM 197 O GLU A 20 -7.262 -8.951 0.433 1.00 0.00 O ATOM 198 CB GLU A 20 -6.354 -8.211 3.303 1.00 0.00 C ATOM 199 CG GLU A 20 -6.620 -7.781 4.736 1.00 0.00 C ATOM 200 CD GLU A 20 -5.891 -8.642 5.750 1.00 0.00 C ATOM 201 OE1 GLU A 20 -4.644 -8.687 5.702 1.00 0.00 O ATOM 202 OE2 GLU A 20 -6.567 -9.268 6.592 1.00 0.00 O ATOM 0 H GLU A 20 -8.843 -8.286 3.117 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.858 -6.354 2.345 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.606 -9.266 3.196 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.288 -8.115 3.096 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.315 -6.742 4.862 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.691 -7.825 4.931 1.00 0.00 H new ATOM 209 N TYR A 21 -5.972 -7.128 0.159 1.00 0.00 N ATOM 210 CA TYR A 21 -5.558 -7.483 -1.193 1.00 0.00 C ATOM 211 C TYR A 21 -4.071 -7.826 -1.239 1.00 0.00 C ATOM 212 O TYR A 21 -3.255 -7.175 -0.586 1.00 0.00 O ATOM 213 CB TYR A 21 -5.864 -6.342 -2.165 1.00 0.00 C ATOM 214 CG TYR A 21 -7.328 -6.228 -2.534 1.00 0.00 C ATOM 215 CD1 TYR A 21 -8.307 -6.109 -1.556 1.00 0.00 C ATOM 216 CD2 TYR A 21 -7.727 -6.238 -3.864 1.00 0.00 C ATOM 217 CE1 TYR A 21 -9.643 -6.005 -1.894 1.00 0.00 C ATOM 218 CE2 TYR A 21 -9.061 -6.132 -4.210 1.00 0.00 C ATOM 219 CZ TYR A 21 -10.015 -6.016 -3.221 1.00 0.00 C ATOM 220 OH TYR A 21 -11.344 -5.912 -3.560 1.00 0.00 O ATOM 0 H TYR A 21 -5.577 -6.253 0.503 1.00 0.00 H new ATOM 0 HA TYR A 21 -6.123 -8.365 -1.495 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.537 -5.402 -1.721 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.280 -6.486 -3.074 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -8.020 -6.098 -0.515 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.983 -6.330 -4.641 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -10.392 -5.915 -1.121 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -9.355 -6.140 -5.249 1.00 0.00 H new ATOM 0 HH TYR A 21 -11.436 -5.935 -4.535 1.00 0.00 H new ATOM 230 N VAL A 22 -3.730 -8.851 -2.018 1.00 0.00 N ATOM 231 CA VAL A 22 -2.343 -9.284 -2.156 1.00 0.00 C ATOM 232 C VAL A 22 -1.450 -8.123 -2.580 1.00 0.00 C ATOM 233 O VAL A 22 -1.845 -7.294 -3.401 1.00 0.00 O ATOM 234 CB VAL A 22 -2.212 -10.427 -3.181 1.00 0.00 C ATOM 235 CG1 VAL A 22 -0.765 -10.882 -3.298 1.00 0.00 C ATOM 236 CG2 VAL A 22 -3.115 -11.590 -2.799 1.00 0.00 C ATOM 0 H VAL A 22 -4.397 -9.397 -2.563 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.021 -9.648 -1.180 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.528 -10.054 -4.155 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.695 -11.689 -4.027 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.146 -10.046 -3.623 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.416 -11.237 -2.328 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.010 -12.389 -3.533 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.831 -11.963 -1.815 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.151 -11.253 -2.775 1.00 0.00 H new ATOM 246 N VAL A 23 -0.250 -8.061 -2.010 1.00 0.00 N ATOM 247 CA VAL A 23 0.686 -6.988 -2.324 1.00 0.00 C ATOM 248 C VAL A 23 2.049 -7.530 -2.737 1.00 0.00 C ATOM 249 O VAL A 23 2.615 -8.397 -2.070 1.00 0.00 O ATOM 250 CB VAL A 23 0.876 -6.048 -1.121 1.00 0.00 C ATOM 251 CG1 VAL A 23 1.837 -4.922 -1.464 1.00 0.00 C ATOM 252 CG2 VAL A 23 -0.463 -5.495 -0.664 1.00 0.00 C ATOM 0 H VAL A 23 0.096 -8.739 -1.331 1.00 0.00 H new ATOM 0 HA VAL A 23 0.254 -6.436 -3.159 1.00 0.00 H new ATOM 0 HB VAL A 23 1.308 -6.621 -0.301 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.957 -4.270 -0.599 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.805 -5.341 -1.739 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.440 -4.347 -2.300 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.311 -4.832 0.188 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.924 -4.938 -1.480 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.116 -6.318 -0.372 1.00 0.00 H new ATOM 262 N GLU A 24 2.578 -6.999 -3.836 1.00 0.00 N ATOM 263 CA GLU A 24 3.883 -7.413 -4.335 1.00 0.00 C ATOM 264 C GLU A 24 4.993 -6.637 -3.630 1.00 0.00 C ATOM 265 O GLU A 24 5.946 -7.226 -3.120 1.00 0.00 O ATOM 266 CB GLU A 24 3.970 -7.198 -5.848 1.00 0.00 C ATOM 267 CG GLU A 24 5.295 -7.636 -6.451 1.00 0.00 C ATOM 268 CD GLU A 24 5.362 -7.409 -7.950 1.00 0.00 C ATOM 269 OE1 GLU A 24 4.370 -6.908 -8.521 1.00 0.00 O ATOM 270 OE2 GLU A 24 6.407 -7.734 -8.553 1.00 0.00 O ATOM 0 H GLU A 24 2.121 -6.280 -4.398 1.00 0.00 H new ATOM 0 HA GLU A 24 4.010 -8.475 -4.125 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.162 -7.747 -6.331 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.813 -6.142 -6.066 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.106 -7.091 -5.969 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.453 -8.694 -6.241 1.00 0.00 H new ATOM 277 N LYS A 25 4.857 -5.310 -3.607 1.00 0.00 N ATOM 278 CA LYS A 25 5.846 -4.440 -2.967 1.00 0.00 C ATOM 279 C LYS A 25 5.437 -2.974 -3.078 1.00 0.00 C ATOM 280 O LYS A 25 4.964 -2.537 -4.128 1.00 0.00 O ATOM 281 CB LYS A 25 7.221 -4.637 -3.609 1.00 0.00 C ATOM 282 CG LYS A 25 8.297 -3.728 -3.039 1.00 0.00 C ATOM 283 CD LYS A 25 9.631 -3.936 -3.736 1.00 0.00 C ATOM 284 CE LYS A 25 10.693 -2.993 -3.196 1.00 0.00 C ATOM 285 NZ LYS A 25 10.936 -3.201 -1.741 1.00 0.00 N ATOM 0 H LYS A 25 4.070 -4.813 -4.025 1.00 0.00 H new ATOM 0 HA LYS A 25 5.897 -4.710 -1.912 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.528 -5.675 -3.478 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.140 -4.461 -4.682 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.989 -2.688 -3.145 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.409 -3.921 -1.972 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.956 -4.968 -3.602 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.512 -3.776 -4.808 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.623 -3.143 -3.744 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.384 -1.962 -3.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.796 -2.691 -1.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.125 -2.841 -1.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.057 -4.216 -1.551 1.00 0.00 H new ATOM 299 N VAL A 26 5.626 -2.212 -1.999 1.00 0.00 N ATOM 300 CA VAL A 26 5.273 -0.796 -2.013 1.00 0.00 C ATOM 301 C VAL A 26 6.136 -0.055 -3.028 1.00 0.00 C ATOM 302 O VAL A 26 7.350 -0.256 -3.091 1.00 0.00 O ATOM 303 CB VAL A 26 5.412 -0.137 -0.619 1.00 0.00 C ATOM 304 CG1 VAL A 26 4.816 -1.020 0.458 1.00 0.00 C ATOM 305 CG2 VAL A 26 6.850 0.183 -0.294 1.00 0.00 C ATOM 0 H VAL A 26 6.016 -2.547 -1.118 1.00 0.00 H new ATOM 0 HA VAL A 26 4.223 -0.728 -2.299 1.00 0.00 H new ATOM 0 HB VAL A 26 4.858 0.801 -0.650 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.926 -0.535 1.428 1.00 0.00 H new ATOM 0 HG12 VAL A 26 3.758 -1.182 0.251 1.00 0.00 H new ATOM 0 HG13 VAL A 26 5.334 -1.979 0.471 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.906 0.644 0.692 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.437 -0.735 -0.299 1.00 0.00 H new ATOM 0 HG23 VAL A 26 7.247 0.872 -1.040 1.00 0.00 H new ATOM 315 N LEU A 27 5.501 0.772 -3.844 1.00 0.00 N ATOM 316 CA LEU A 27 6.215 1.507 -4.876 1.00 0.00 C ATOM 317 C LEU A 27 6.787 2.827 -4.366 1.00 0.00 C ATOM 318 O LEU A 27 7.865 3.239 -4.793 1.00 0.00 O ATOM 319 CB LEU A 27 5.307 1.751 -6.080 1.00 0.00 C ATOM 320 CG LEU A 27 4.770 0.484 -6.755 1.00 0.00 C ATOM 321 CD1 LEU A 27 3.885 0.838 -7.940 1.00 0.00 C ATOM 322 CD2 LEU A 27 5.917 -0.413 -7.200 1.00 0.00 C ATOM 0 H LEU A 27 4.497 0.950 -3.812 1.00 0.00 H new ATOM 0 HA LEU A 27 7.060 0.889 -5.180 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.462 2.360 -5.761 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.858 2.333 -6.819 1.00 0.00 H new ATOM 0 HG LEU A 27 4.168 -0.059 -6.027 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.515 -0.076 -8.404 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.042 1.438 -7.598 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.463 1.406 -8.669 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.516 -1.307 -7.677 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.546 0.125 -7.909 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.512 -0.700 -6.333 1.00 0.00 H new ATOM 334 N ASP A 28 6.070 3.504 -3.467 1.00 0.00 N ATOM 335 CA ASP A 28 6.553 4.786 -2.949 1.00 0.00 C ATOM 336 C ASP A 28 5.792 5.240 -1.704 1.00 0.00 C ATOM 337 O ASP A 28 4.593 5.011 -1.574 1.00 0.00 O ATOM 338 CB ASP A 28 6.452 5.861 -4.034 1.00 0.00 C ATOM 339 CG ASP A 28 6.948 7.214 -3.557 1.00 0.00 C ATOM 340 OD1 ASP A 28 8.133 7.311 -3.178 1.00 0.00 O ATOM 341 OD2 ASP A 28 6.150 8.174 -3.567 1.00 0.00 O ATOM 0 H ASP A 28 5.174 3.196 -3.090 1.00 0.00 H new ATOM 0 HA ASP A 28 7.594 4.641 -2.660 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.031 5.551 -4.904 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.415 5.951 -4.357 1.00 0.00 H new ATOM 346 N ARG A 29 6.514 5.893 -0.796 1.00 0.00 N ATOM 347 CA ARG A 29 5.931 6.399 0.443 1.00 0.00 C ATOM 348 C ARG A 29 5.675 7.904 0.360 1.00 0.00 C ATOM 349 O ARG A 29 6.529 8.661 -0.104 1.00 0.00 O ATOM 350 CB ARG A 29 6.871 6.101 1.616 1.00 0.00 C ATOM 351 CG ARG A 29 6.415 6.698 2.937 1.00 0.00 C ATOM 352 CD ARG A 29 7.434 6.446 4.037 1.00 0.00 C ATOM 353 NE ARG A 29 8.742 7.016 3.718 1.00 0.00 N ATOM 354 CZ ARG A 29 8.969 8.319 3.568 1.00 0.00 C ATOM 355 NH1 ARG A 29 7.982 9.191 3.723 1.00 0.00 N ATOM 356 NH2 ARG A 29 10.186 8.750 3.265 1.00 0.00 N ATOM 0 H ARG A 29 7.511 6.085 -0.897 1.00 0.00 H new ATOM 0 HA ARG A 29 4.976 5.898 0.598 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.964 5.021 1.729 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.864 6.483 1.379 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.261 7.771 2.820 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.455 6.267 3.222 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.071 6.874 4.971 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.536 5.373 4.197 1.00 0.00 H new ATOM 0 HE ARG A 29 9.528 6.376 3.603 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.045 8.864 3.958 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.160 10.189 3.607 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.949 8.083 3.147 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.359 9.749 3.150 1.00 0.00 H new ATOM 370 N ARG A 30 4.504 8.336 0.825 1.00 0.00 N ATOM 371 CA ARG A 30 4.156 9.756 0.813 1.00 0.00 C ATOM 372 C ARG A 30 3.137 10.083 1.901 1.00 0.00 C ATOM 373 O ARG A 30 2.132 9.388 2.054 1.00 0.00 O ATOM 374 CB ARG A 30 3.600 10.173 -0.552 1.00 0.00 C ATOM 375 CG ARG A 30 2.281 9.511 -0.909 1.00 0.00 C ATOM 376 CD ARG A 30 1.738 10.026 -2.233 1.00 0.00 C ATOM 377 NE ARG A 30 1.470 11.461 -2.198 1.00 0.00 N ATOM 378 CZ ARG A 30 0.983 12.146 -3.230 1.00 0.00 C ATOM 379 NH1 ARG A 30 0.714 11.529 -4.374 1.00 0.00 N ATOM 380 NH2 ARG A 30 0.764 13.448 -3.120 1.00 0.00 N ATOM 0 H ARG A 30 3.784 7.727 1.213 1.00 0.00 H new ATOM 0 HA ARG A 30 5.071 10.315 1.009 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.467 11.255 -0.564 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.335 9.934 -1.321 1.00 0.00 H new ATOM 0 HG2 ARG A 30 2.419 8.431 -0.967 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.554 9.698 -0.119 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.454 9.811 -3.026 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.820 9.492 -2.480 1.00 0.00 H new ATOM 0 HE ARG A 30 1.667 11.967 -1.334 1.00 0.00 H new ATOM 0 HH11 ARG A 30 0.880 10.527 -4.464 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.341 12.057 -5.163 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.969 13.927 -2.243 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.391 13.971 -3.912 1.00 0.00 H new ATOM 394 N VAL A 31 3.400 11.150 2.648 1.00 0.00 N ATOM 395 CA VAL A 31 2.502 11.577 3.712 1.00 0.00 C ATOM 396 C VAL A 31 1.467 12.571 3.201 1.00 0.00 C ATOM 397 O VAL A 31 1.757 13.409 2.347 1.00 0.00 O ATOM 398 CB VAL A 31 3.266 12.204 4.898 1.00 0.00 C ATOM 399 CG1 VAL A 31 2.314 12.943 5.825 1.00 0.00 C ATOM 400 CG2 VAL A 31 4.009 11.133 5.673 1.00 0.00 C ATOM 0 H VAL A 31 4.228 11.734 2.535 1.00 0.00 H new ATOM 0 HA VAL A 31 1.995 10.678 4.062 1.00 0.00 H new ATOM 0 HB VAL A 31 3.985 12.918 4.496 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.875 13.376 6.653 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.811 13.737 5.273 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.572 12.246 6.215 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.543 11.591 6.506 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.298 10.401 6.056 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.722 10.636 5.015 1.00 0.00 H new ATOM 410 N VAL A 32 0.263 12.471 3.746 1.00 0.00 N ATOM 411 CA VAL A 32 -0.831 13.355 3.379 1.00 0.00 C ATOM 412 C VAL A 32 -1.768 13.541 4.567 1.00 0.00 C ATOM 413 O VAL A 32 -2.262 12.570 5.138 1.00 0.00 O ATOM 414 CB VAL A 32 -1.610 12.805 2.166 1.00 0.00 C ATOM 415 CG1 VAL A 32 -1.999 11.352 2.390 1.00 0.00 C ATOM 416 CG2 VAL A 32 -2.838 13.656 1.881 1.00 0.00 C ATOM 0 H VAL A 32 0.019 11.777 4.452 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.411 14.320 3.098 1.00 0.00 H new ATOM 0 HB VAL A 32 -0.958 12.851 1.294 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.547 10.984 1.523 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.100 10.752 2.532 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.629 11.276 3.276 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -3.371 13.249 1.022 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -3.494 13.651 2.751 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.530 14.679 1.665 1.00 0.00 H new ATOM 426 N LYS A 33 -1.984 14.798 4.950 1.00 0.00 N ATOM 427 CA LYS A 33 -2.837 15.123 6.089 1.00 0.00 C ATOM 428 C LYS A 33 -2.250 14.532 7.370 1.00 0.00 C ATOM 429 O LYS A 33 -2.986 14.059 8.238 1.00 0.00 O ATOM 430 CB LYS A 33 -4.258 14.591 5.878 1.00 0.00 C ATOM 431 CG LYS A 33 -4.834 14.919 4.510 1.00 0.00 C ATOM 432 CD LYS A 33 -6.305 14.541 4.408 1.00 0.00 C ATOM 433 CE LYS A 33 -6.509 13.038 4.520 1.00 0.00 C ATOM 434 NZ LYS A 33 -7.940 12.659 4.357 1.00 0.00 N ATOM 0 H LYS A 33 -1.578 15.610 4.485 1.00 0.00 H new ATOM 0 HA LYS A 33 -2.883 16.208 6.179 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.256 13.509 6.012 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.910 15.006 6.647 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.719 15.985 4.314 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.269 14.390 3.742 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.865 15.044 5.196 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -6.706 14.893 3.457 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -5.911 12.533 3.762 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.150 12.694 5.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.003 11.672 4.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -8.432 12.759 5.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -8.386 13.281 3.653 1.00 0.00 H new ATOM 448 N GLY A 34 -0.921 14.546 7.475 1.00 0.00 N ATOM 449 CA GLY A 34 -0.264 13.990 8.646 1.00 0.00 C ATOM 450 C GLY A 34 -0.249 12.475 8.614 1.00 0.00 C ATOM 451 O GLY A 34 0.544 11.834 9.305 1.00 0.00 O ATOM 0 H GLY A 34 -0.291 14.931 6.772 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.759 14.363 8.701 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.776 14.330 9.546 1.00 0.00 H new ATOM 455 N LYS A 35 -1.132 11.911 7.800 1.00 0.00 N ATOM 456 CA LYS A 35 -1.249 10.471 7.646 1.00 0.00 C ATOM 457 C LYS A 35 -0.031 9.899 6.938 1.00 0.00 C ATOM 458 O LYS A 35 1.073 10.436 7.028 1.00 0.00 O ATOM 459 CB LYS A 35 -2.514 10.158 6.847 1.00 0.00 C ATOM 460 CG LYS A 35 -3.784 10.679 7.499 1.00 0.00 C ATOM 461 CD LYS A 35 -4.984 10.534 6.580 1.00 0.00 C ATOM 462 CE LYS A 35 -6.278 10.829 7.317 1.00 0.00 C ATOM 463 NZ LYS A 35 -7.473 10.609 6.458 1.00 0.00 N ATOM 0 H LYS A 35 -1.788 12.443 7.228 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.309 10.012 8.633 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.422 10.591 5.851 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.596 9.079 6.719 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.967 10.136 8.426 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.653 11.728 7.765 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.881 11.213 5.734 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.015 9.522 6.175 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.345 10.194 8.200 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.268 11.861 7.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.163 11.369 6.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.187 10.611 5.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.905 9.692 6.692 1.00 0.00 H new ATOM 477 N VAL A 36 -0.252 8.806 6.229 1.00 0.00 N ATOM 478 CA VAL A 36 0.807 8.140 5.486 1.00 0.00 C ATOM 479 C VAL A 36 0.222 7.074 4.566 1.00 0.00 C ATOM 480 O VAL A 36 -0.638 6.294 4.972 1.00 0.00 O ATOM 481 CB VAL A 36 1.841 7.500 6.433 1.00 0.00 C ATOM 482 CG1 VAL A 36 1.191 6.442 7.312 1.00 0.00 C ATOM 483 CG2 VAL A 36 2.997 6.911 5.643 1.00 0.00 C ATOM 0 H VAL A 36 -1.164 8.356 6.151 1.00 0.00 H new ATOM 0 HA VAL A 36 1.314 8.895 4.886 1.00 0.00 H new ATOM 0 HB VAL A 36 2.235 8.281 7.084 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.941 6.005 7.971 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.404 6.900 7.911 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.761 5.661 6.684 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.716 6.464 6.329 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.621 6.147 4.963 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.485 7.699 5.069 1.00 0.00 H new ATOM 493 N GLU A 37 0.683 7.056 3.320 1.00 0.00 N ATOM 494 CA GLU A 37 0.191 6.091 2.338 1.00 0.00 C ATOM 495 C GLU A 37 1.321 5.583 1.449 1.00 0.00 C ATOM 496 O GLU A 37 2.188 6.350 1.029 1.00 0.00 O ATOM 497 CB GLU A 37 -0.906 6.724 1.478 1.00 0.00 C ATOM 498 CG GLU A 37 -0.445 7.947 0.702 1.00 0.00 C ATOM 499 CD GLU A 37 -1.555 8.569 -0.124 1.00 0.00 C ATOM 500 OE1 GLU A 37 -2.687 8.041 -0.093 1.00 0.00 O ATOM 501 OE2 GLU A 37 -1.293 9.585 -0.802 1.00 0.00 O ATOM 0 H GLU A 37 1.394 7.695 2.965 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.223 5.241 2.881 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.280 5.979 0.776 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.741 7.005 2.119 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.057 8.690 1.399 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.378 7.666 0.045 1.00 0.00 H new ATOM 508 N TYR A 38 1.303 4.283 1.168 1.00 0.00 N ATOM 509 CA TYR A 38 2.326 3.667 0.329 1.00 0.00 C ATOM 510 C TYR A 38 1.730 3.101 -0.950 1.00 0.00 C ATOM 511 O TYR A 38 0.778 2.322 -0.910 1.00 0.00 O ATOM 512 CB TYR A 38 3.036 2.536 1.078 1.00 0.00 C ATOM 513 CG TYR A 38 3.835 2.981 2.280 1.00 0.00 C ATOM 514 CD1 TYR A 38 3.214 3.525 3.397 1.00 0.00 C ATOM 515 CD2 TYR A 38 5.218 2.846 2.298 1.00 0.00 C ATOM 516 CE1 TYR A 38 3.949 3.921 4.497 1.00 0.00 C ATOM 517 CE2 TYR A 38 5.959 3.241 3.393 1.00 0.00 C ATOM 518 CZ TYR A 38 5.319 3.778 4.490 1.00 0.00 C ATOM 519 OH TYR A 38 6.053 4.170 5.586 1.00 0.00 O ATOM 0 H TYR A 38 0.592 3.636 1.509 1.00 0.00 H new ATOM 0 HA TYR A 38 3.041 4.450 0.076 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.291 1.809 1.402 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.702 2.022 0.385 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.140 3.640 3.405 1.00 0.00 H new ATOM 0 HD2 TYR A 38 5.721 2.425 1.440 1.00 0.00 H new ATOM 0 HE1 TYR A 38 3.452 4.341 5.359 1.00 0.00 H new ATOM 0 HE2 TYR A 38 7.033 3.130 3.391 1.00 0.00 H new ATOM 0 HH TYR A 38 6.856 3.613 5.658 1.00 0.00 H new ATOM 529 N LEU A 39 2.322 3.462 -2.083 1.00 0.00 N ATOM 530 CA LEU A 39 1.873 2.950 -3.367 1.00 0.00 C ATOM 531 C LEU A 39 2.059 1.441 -3.368 1.00 0.00 C ATOM 532 O LEU A 39 2.968 0.936 -2.714 1.00 0.00 O ATOM 533 CB LEU A 39 2.664 3.603 -4.504 1.00 0.00 C ATOM 534 CG LEU A 39 2.243 3.196 -5.918 1.00 0.00 C ATOM 535 CD1 LEU A 39 0.743 3.329 -6.089 1.00 0.00 C ATOM 536 CD2 LEU A 39 2.972 4.045 -6.947 1.00 0.00 C ATOM 0 H LEU A 39 3.112 4.106 -2.136 1.00 0.00 H new ATOM 0 HA LEU A 39 0.821 3.187 -3.523 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.571 4.685 -4.413 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.719 3.362 -4.374 1.00 0.00 H new ATOM 0 HG LEU A 39 2.512 2.151 -6.072 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.465 3.035 -7.101 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.236 2.684 -5.371 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.448 4.364 -5.918 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.664 3.746 -7.949 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.728 5.096 -6.791 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.047 3.903 -6.840 1.00 0.00 H new ATOM 548 N LEU A 40 1.189 0.711 -4.055 1.00 0.00 N ATOM 549 CA LEU A 40 1.293 -0.744 -4.054 1.00 0.00 C ATOM 550 C LEU A 40 0.892 -1.366 -5.383 1.00 0.00 C ATOM 551 O LEU A 40 -0.181 -1.093 -5.917 1.00 0.00 O ATOM 552 CB LEU A 40 0.427 -1.310 -2.926 1.00 0.00 C ATOM 553 CG LEU A 40 0.913 -0.951 -1.521 1.00 0.00 C ATOM 554 CD1 LEU A 40 -0.085 -1.363 -0.462 1.00 0.00 C ATOM 555 CD2 LEU A 40 2.240 -1.614 -1.247 1.00 0.00 C ATOM 0 H LEU A 40 0.420 1.090 -4.608 1.00 0.00 H new ATOM 0 HA LEU A 40 2.341 -0.998 -3.894 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.593 -0.946 -3.049 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.392 -2.395 -3.020 1.00 0.00 H new ATOM 0 HG LEU A 40 1.025 0.132 -1.479 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.296 -1.091 0.522 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.033 -0.854 -0.638 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.239 -2.441 -0.507 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.577 -1.352 -0.244 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.129 -2.696 -1.321 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.974 -1.274 -1.977 1.00 0.00 H new ATOM 567 N LYS A 41 1.767 -2.232 -5.897 1.00 0.00 N ATOM 568 CA LYS A 41 1.511 -2.928 -7.149 1.00 0.00 C ATOM 569 C LYS A 41 0.604 -4.125 -6.895 1.00 0.00 C ATOM 570 O LYS A 41 1.003 -5.087 -6.237 1.00 0.00 O ATOM 571 CB LYS A 41 2.826 -3.390 -7.784 1.00 0.00 C ATOM 572 CG LYS A 41 2.644 -4.145 -9.094 1.00 0.00 C ATOM 573 CD LYS A 41 2.010 -3.272 -10.169 1.00 0.00 C ATOM 574 CE LYS A 41 2.906 -2.102 -10.540 1.00 0.00 C ATOM 575 NZ LYS A 41 4.224 -2.554 -11.066 1.00 0.00 N ATOM 0 H LYS A 41 2.659 -2.465 -5.461 1.00 0.00 H new ATOM 0 HA LYS A 41 1.017 -2.243 -7.838 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.458 -2.520 -7.962 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.355 -4.029 -7.077 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.612 -4.505 -9.443 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.020 -5.022 -8.924 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.810 -3.873 -11.056 1.00 0.00 H new ATOM 0 HD3 LYS A 41 1.050 -2.898 -9.815 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.408 -1.487 -11.290 1.00 0.00 H new ATOM 0 HE3 LYS A 41 3.062 -1.472 -9.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.474 -1.993 -11.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.952 -2.425 -10.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 4.168 -3.560 -11.326 1.00 0.00 H new ATOM 589 N TRP A 42 -0.620 -4.054 -7.401 1.00 0.00 N ATOM 590 CA TRP A 42 -1.582 -5.128 -7.206 1.00 0.00 C ATOM 591 C TRP A 42 -1.499 -6.158 -8.329 1.00 0.00 C ATOM 592 O TRP A 42 -1.511 -5.808 -9.509 1.00 0.00 O ATOM 593 CB TRP A 42 -2.991 -4.543 -7.112 1.00 0.00 C ATOM 594 CG TRP A 42 -3.065 -3.384 -6.167 1.00 0.00 C ATOM 595 CD1 TRP A 42 -3.105 -2.058 -6.495 1.00 0.00 C ATOM 596 CD2 TRP A 42 -3.073 -3.442 -4.735 1.00 0.00 C ATOM 597 NE1 TRP A 42 -3.147 -1.292 -5.357 1.00 0.00 N ATOM 598 CE2 TRP A 42 -3.127 -2.117 -4.265 1.00 0.00 C ATOM 599 CE3 TRP A 42 -3.045 -4.485 -3.805 1.00 0.00 C ATOM 600 CZ2 TRP A 42 -3.149 -1.809 -2.909 1.00 0.00 C ATOM 601 CZ3 TRP A 42 -3.067 -4.177 -2.457 1.00 0.00 C ATOM 602 CH2 TRP A 42 -3.119 -2.848 -2.021 1.00 0.00 C ATOM 0 H TRP A 42 -0.968 -3.266 -7.948 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.344 -5.642 -6.275 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.315 -4.223 -8.102 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -3.683 -5.319 -6.786 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -3.104 -1.670 -7.503 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -3.187 -0.273 -5.329 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -3.007 -5.513 -4.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -3.188 -0.785 -2.569 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -3.044 -4.975 -1.729 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -3.136 -2.639 -0.962 1.00 0.00 H new ATOM 613 N LYS A 43 -1.412 -7.430 -7.948 1.00 0.00 N ATOM 614 CA LYS A 43 -1.325 -8.518 -8.915 1.00 0.00 C ATOM 615 C LYS A 43 -2.567 -8.567 -9.796 1.00 0.00 C ATOM 616 O LYS A 43 -3.679 -8.323 -9.332 1.00 0.00 O ATOM 617 CB LYS A 43 -1.137 -9.856 -8.198 1.00 0.00 C ATOM 618 CG LYS A 43 0.159 -9.947 -7.409 1.00 0.00 C ATOM 619 CD LYS A 43 0.310 -11.303 -6.738 1.00 0.00 C ATOM 620 CE LYS A 43 1.623 -11.408 -5.979 1.00 0.00 C ATOM 621 NZ LYS A 43 1.776 -12.732 -5.316 1.00 0.00 N ATOM 0 H LYS A 43 -1.400 -7.732 -6.974 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.460 -8.333 -9.552 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.976 -10.017 -7.522 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.162 -10.660 -8.934 1.00 0.00 H new ATOM 0 HG2 LYS A 43 1.004 -9.773 -8.075 1.00 0.00 H new ATOM 0 HG3 LYS A 43 0.182 -9.162 -6.653 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.522 -11.465 -6.052 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.260 -12.090 -7.491 1.00 0.00 H new ATOM 0 HE2 LYS A 43 2.454 -11.248 -6.666 1.00 0.00 H new ATOM 0 HE3 LYS A 43 1.673 -10.618 -5.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 2.651 -12.740 -4.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 0.962 -12.904 -4.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 1.822 -13.479 -6.038 1.00 0.00 H new ATOM 635 N GLY A 44 -2.364 -8.876 -11.074 1.00 0.00 N ATOM 636 CA GLY A 44 -3.471 -8.940 -12.007 1.00 0.00 C ATOM 637 C GLY A 44 -3.874 -7.565 -12.504 1.00 0.00 C ATOM 638 O GLY A 44 -4.149 -7.383 -13.691 1.00 0.00 O ATOM 0 H GLY A 44 -1.451 -9.083 -11.478 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -3.194 -9.566 -12.856 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.325 -9.416 -11.525 1.00 0.00 H new ATOM 642 N PHE A 45 -3.899 -6.596 -11.595 1.00 0.00 N ATOM 643 CA PHE A 45 -4.261 -5.229 -11.942 1.00 0.00 C ATOM 644 C PHE A 45 -3.186 -4.593 -12.821 1.00 0.00 C ATOM 645 O PHE A 45 -1.992 -4.739 -12.558 1.00 0.00 O ATOM 646 CB PHE A 45 -4.470 -4.387 -10.679 1.00 0.00 C ATOM 647 CG PHE A 45 -5.663 -4.797 -9.856 1.00 0.00 C ATOM 648 CD1 PHE A 45 -5.811 -6.104 -9.415 1.00 0.00 C ATOM 649 CD2 PHE A 45 -6.637 -3.869 -9.520 1.00 0.00 C ATOM 650 CE1 PHE A 45 -6.905 -6.475 -8.657 1.00 0.00 C ATOM 651 CE2 PHE A 45 -7.732 -4.235 -8.761 1.00 0.00 C ATOM 652 CZ PHE A 45 -7.867 -5.540 -8.329 1.00 0.00 C ATOM 0 H PHE A 45 -3.672 -6.734 -10.610 1.00 0.00 H new ATOM 0 HA PHE A 45 -5.197 -5.260 -12.500 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -3.575 -4.452 -10.060 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -4.583 -3.342 -10.967 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -5.062 -6.840 -9.667 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -6.538 -2.847 -9.856 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -7.008 -7.496 -8.321 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -8.482 -3.501 -8.506 1.00 0.00 H new ATOM 0 HZ PHE A 45 -8.723 -5.828 -7.736 1.00 0.00 H new ATOM 662 N SER A 46 -3.619 -3.890 -13.863 1.00 0.00 N ATOM 663 CA SER A 46 -2.697 -3.232 -14.783 1.00 0.00 C ATOM 664 C SER A 46 -1.800 -2.242 -14.045 1.00 0.00 C ATOM 665 O SER A 46 -2.221 -1.615 -13.073 1.00 0.00 O ATOM 666 CB SER A 46 -3.474 -2.514 -15.887 1.00 0.00 C ATOM 667 OG SER A 46 -4.270 -3.425 -16.627 1.00 0.00 O ATOM 0 H SER A 46 -4.605 -3.761 -14.092 1.00 0.00 H new ATOM 0 HA SER A 46 -2.064 -3.997 -15.232 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.109 -1.745 -15.448 1.00 0.00 H new ATOM 0 HB3 SER A 46 -2.778 -2.008 -16.556 1.00 0.00 H new ATOM 0 HG SER A 46 -4.758 -2.941 -17.325 1.00 0.00 H new ATOM 673 N ASP A 47 -0.560 -2.115 -14.513 1.00 0.00 N ATOM 674 CA ASP A 47 0.409 -1.207 -13.903 1.00 0.00 C ATOM 675 C ASP A 47 -0.164 0.201 -13.767 1.00 0.00 C ATOM 676 O ASP A 47 0.045 0.870 -12.757 1.00 0.00 O ATOM 677 CB ASP A 47 1.693 -1.169 -14.735 1.00 0.00 C ATOM 678 CG ASP A 47 2.717 -0.196 -14.180 1.00 0.00 C ATOM 679 OD1 ASP A 47 3.131 -0.370 -13.015 1.00 0.00 O ATOM 680 OD2 ASP A 47 3.108 0.736 -14.913 1.00 0.00 O ATOM 0 H ASP A 47 -0.202 -2.632 -15.316 1.00 0.00 H new ATOM 0 HA ASP A 47 0.637 -1.580 -12.905 1.00 0.00 H new ATOM 0 HB2 ASP A 47 2.128 -2.168 -14.771 1.00 0.00 H new ATOM 0 HB3 ASP A 47 1.450 -0.890 -15.760 1.00 0.00 H new ATOM 685 N GLU A 48 -0.885 0.644 -14.788 1.00 0.00 N ATOM 686 CA GLU A 48 -1.487 1.970 -14.780 1.00 0.00 C ATOM 687 C GLU A 48 -2.508 2.104 -13.653 1.00 0.00 C ATOM 688 O GLU A 48 -2.708 3.192 -13.113 1.00 0.00 O ATOM 689 CB GLU A 48 -2.156 2.248 -16.126 1.00 0.00 C ATOM 690 CG GLU A 48 -1.191 2.234 -17.301 1.00 0.00 C ATOM 691 CD GLU A 48 -1.873 2.535 -18.622 1.00 0.00 C ATOM 692 OE1 GLU A 48 -3.101 2.765 -18.620 1.00 0.00 O ATOM 693 OE2 GLU A 48 -1.178 2.543 -19.661 1.00 0.00 O ATOM 0 H GLU A 48 -1.067 0.103 -15.634 1.00 0.00 H new ATOM 0 HA GLU A 48 -0.696 2.701 -14.611 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.933 1.503 -16.296 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.649 3.219 -16.083 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -0.404 2.967 -17.128 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -0.710 1.258 -17.359 1.00 0.00 H new ATOM 700 N ASP A 49 -3.162 0.995 -13.318 1.00 0.00 N ATOM 701 CA ASP A 49 -4.176 0.981 -12.270 1.00 0.00 C ATOM 702 C ASP A 49 -3.566 1.042 -10.868 1.00 0.00 C ATOM 703 O ASP A 49 -4.048 0.379 -9.949 1.00 0.00 O ATOM 704 CB ASP A 49 -5.040 -0.271 -12.405 1.00 0.00 C ATOM 705 CG ASP A 49 -5.859 -0.274 -13.681 1.00 0.00 C ATOM 706 OD1 ASP A 49 -5.257 -0.202 -14.773 1.00 0.00 O ATOM 707 OD2 ASP A 49 -7.102 -0.350 -13.589 1.00 0.00 O ATOM 0 H ASP A 49 -3.006 0.090 -13.761 1.00 0.00 H new ATOM 0 HA ASP A 49 -4.788 1.874 -12.397 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.401 -1.154 -12.385 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.709 -0.342 -11.547 1.00 0.00 H new ATOM 712 N ASN A 50 -2.525 1.851 -10.698 1.00 0.00 N ATOM 713 CA ASN A 50 -1.883 2.002 -9.394 1.00 0.00 C ATOM 714 C ASN A 50 -2.826 2.689 -8.413 1.00 0.00 C ATOM 715 O ASN A 50 -3.567 3.599 -8.788 1.00 0.00 O ATOM 716 CB ASN A 50 -0.583 2.798 -9.522 1.00 0.00 C ATOM 717 CG ASN A 50 0.561 1.977 -10.093 1.00 0.00 C ATOM 718 OD1 ASN A 50 1.628 2.511 -10.397 1.00 0.00 O ATOM 719 ND2 ASN A 50 0.356 0.669 -10.225 1.00 0.00 N ATOM 0 H ASN A 50 -2.108 2.410 -11.442 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.645 1.009 -9.013 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.755 3.665 -10.160 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.297 3.177 -8.541 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.097 0.071 -10.589 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -0.543 0.264 -9.962 1.00 0.00 H new ATOM 726 N THR A 51 -2.803 2.249 -7.159 1.00 0.00 N ATOM 727 CA THR A 51 -3.667 2.825 -6.138 1.00 0.00 C ATOM 728 C THR A 51 -2.942 2.953 -4.803 1.00 0.00 C ATOM 729 O THR A 51 -2.366 1.988 -4.301 1.00 0.00 O ATOM 730 CB THR A 51 -4.936 1.971 -5.943 1.00 0.00 C ATOM 731 OG1 THR A 51 -5.682 1.916 -7.164 1.00 0.00 O ATOM 732 CG2 THR A 51 -5.813 2.538 -4.836 1.00 0.00 C ATOM 0 H THR A 51 -2.197 1.498 -6.827 1.00 0.00 H new ATOM 0 HA THR A 51 -3.950 3.819 -6.484 1.00 0.00 H new ATOM 0 HB THR A 51 -4.626 0.966 -5.658 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.485 1.371 -7.032 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.701 1.916 -4.720 1.00 0.00 H new ATOM 0 HG22 THR A 51 -5.255 2.551 -3.900 1.00 0.00 H new ATOM 0 HG23 THR A 51 -6.113 3.554 -5.094 1.00 0.00 H new ATOM 740 N TRP A 52 -2.982 4.153 -4.232 1.00 0.00 N ATOM 741 CA TRP A 52 -2.339 4.416 -2.951 1.00 0.00 C ATOM 742 C TRP A 52 -3.325 4.206 -1.806 1.00 0.00 C ATOM 743 O TRP A 52 -4.531 4.386 -1.976 1.00 0.00 O ATOM 744 CB TRP A 52 -1.770 5.836 -2.906 1.00 0.00 C ATOM 745 CG TRP A 52 -0.813 6.130 -4.000 1.00 0.00 C ATOM 746 CD1 TRP A 52 -1.089 6.138 -5.316 1.00 0.00 C ATOM 747 CD2 TRP A 52 0.572 6.452 -3.868 1.00 0.00 C ATOM 748 NE1 TRP A 52 0.037 6.447 -6.032 1.00 0.00 N ATOM 749 CE2 TRP A 52 1.074 6.649 -5.164 1.00 0.00 C ATOM 750 CE3 TRP A 52 1.435 6.596 -2.782 1.00 0.00 C ATOM 751 CZ2 TRP A 52 2.403 6.983 -5.407 1.00 0.00 C ATOM 752 CZ3 TRP A 52 2.753 6.926 -3.022 1.00 0.00 C ATOM 753 CH2 TRP A 52 3.227 7.118 -4.325 1.00 0.00 C ATOM 0 H TRP A 52 -3.455 4.960 -4.638 1.00 0.00 H new ATOM 0 HA TRP A 52 -1.514 3.713 -2.837 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.593 6.549 -2.954 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -1.272 5.988 -1.949 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.058 5.931 -5.746 1.00 0.00 H new ATOM 0 HE1 TRP A 52 0.093 6.515 -7.048 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.079 6.452 -1.773 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 2.769 7.130 -6.412 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 3.431 7.038 -2.189 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.264 7.378 -4.478 1.00 0.00 H new ATOM 764 N GLU A 53 -2.809 3.815 -0.647 1.00 0.00 N ATOM 765 CA GLU A 53 -3.651 3.569 0.518 1.00 0.00 C ATOM 766 C GLU A 53 -2.892 3.823 1.817 1.00 0.00 C ATOM 767 O GLU A 53 -1.689 3.580 1.902 1.00 0.00 O ATOM 768 CB GLU A 53 -4.195 2.135 0.497 1.00 0.00 C ATOM 769 CG GLU A 53 -3.159 1.078 0.145 1.00 0.00 C ATOM 770 CD GLU A 53 -2.729 1.142 -1.306 1.00 0.00 C ATOM 771 OE1 GLU A 53 -3.613 1.098 -2.186 1.00 0.00 O ATOM 772 OE2 GLU A 53 -1.511 1.236 -1.562 1.00 0.00 O ATOM 0 H GLU A 53 -1.813 3.662 -0.489 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.488 4.266 0.473 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.615 1.904 1.476 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.013 2.079 -0.222 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.285 1.204 0.785 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.568 0.090 0.355 1.00 0.00 H new ATOM 779 N PRO A 54 -3.594 4.319 2.856 1.00 0.00 N ATOM 780 CA PRO A 54 -2.983 4.606 4.159 1.00 0.00 C ATOM 781 C PRO A 54 -2.416 3.352 4.809 1.00 0.00 C ATOM 782 O PRO A 54 -3.144 2.394 5.064 1.00 0.00 O ATOM 783 CB PRO A 54 -4.145 5.162 4.990 1.00 0.00 C ATOM 784 CG PRO A 54 -5.371 4.659 4.310 1.00 0.00 C ATOM 785 CD PRO A 54 -5.033 4.631 2.849 1.00 0.00 C ATOM 0 HA PRO A 54 -2.142 5.295 4.074 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -4.095 4.816 6.022 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -4.126 6.251 5.018 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -5.641 3.666 4.670 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -6.223 5.311 4.504 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -5.609 3.875 2.315 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -5.238 5.587 2.368 1.00 0.00 H new ATOM 793 N GLU A 55 -1.112 3.373 5.073 1.00 0.00 N ATOM 794 CA GLU A 55 -0.414 2.244 5.688 1.00 0.00 C ATOM 795 C GLU A 55 -1.213 1.643 6.844 1.00 0.00 C ATOM 796 O GLU A 55 -1.106 0.446 7.116 1.00 0.00 O ATOM 797 CB GLU A 55 0.962 2.695 6.183 1.00 0.00 C ATOM 798 CG GLU A 55 1.749 1.607 6.897 1.00 0.00 C ATOM 799 CD GLU A 55 3.046 2.124 7.488 1.00 0.00 C ATOM 800 OE1 GLU A 55 2.988 3.034 8.341 1.00 0.00 O ATOM 801 OE2 GLU A 55 4.120 1.620 7.098 1.00 0.00 O ATOM 0 H GLU A 55 -0.510 4.170 4.868 1.00 0.00 H new ATOM 0 HA GLU A 55 -0.298 1.470 4.930 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.544 3.052 5.333 1.00 0.00 H new ATOM 0 HB3 GLU A 55 0.835 3.540 6.859 1.00 0.00 H new ATOM 0 HG2 GLU A 55 1.136 1.181 7.691 1.00 0.00 H new ATOM 0 HG3 GLU A 55 1.968 0.802 6.196 1.00 0.00 H new ATOM 808 N GLU A 56 -2.009 2.471 7.523 1.00 0.00 N ATOM 809 CA GLU A 56 -2.819 1.999 8.645 1.00 0.00 C ATOM 810 C GLU A 56 -3.531 0.701 8.272 1.00 0.00 C ATOM 811 O GLU A 56 -3.518 -0.269 9.029 1.00 0.00 O ATOM 812 CB GLU A 56 -3.836 3.066 9.060 1.00 0.00 C ATOM 813 CG GLU A 56 -4.788 3.474 7.948 1.00 0.00 C ATOM 814 CD GLU A 56 -5.782 4.529 8.388 1.00 0.00 C ATOM 815 OE1 GLU A 56 -6.555 4.260 9.332 1.00 0.00 O ATOM 816 OE2 GLU A 56 -5.789 5.625 7.790 1.00 0.00 O ATOM 0 H GLU A 56 -2.109 3.465 7.317 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.160 1.805 9.491 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -4.417 2.692 9.903 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.300 3.949 9.408 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -4.213 3.853 7.103 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -5.329 2.595 7.597 1.00 0.00 H new ATOM 823 N ASN A 57 -4.128 0.688 7.083 1.00 0.00 N ATOM 824 CA ASN A 57 -4.819 -0.494 6.584 1.00 0.00 C ATOM 825 C ASN A 57 -3.803 -1.524 6.107 1.00 0.00 C ATOM 826 O ASN A 57 -3.986 -2.730 6.285 1.00 0.00 O ATOM 827 CB ASN A 57 -5.764 -0.113 5.441 1.00 0.00 C ATOM 828 CG ASN A 57 -6.882 0.802 5.896 1.00 0.00 C ATOM 829 OD1 ASN A 57 -7.673 0.448 6.769 1.00 0.00 O ATOM 830 ND2 ASN A 57 -6.951 1.990 5.304 1.00 0.00 N ATOM 0 H ASN A 57 -4.146 1.485 6.447 1.00 0.00 H new ATOM 0 HA ASN A 57 -5.409 -0.926 7.392 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -5.195 0.378 4.651 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -6.192 -1.018 5.010 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -7.682 2.650 5.569 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -6.273 2.241 4.584 1.00 0.00 H new ATOM 837 N LEU A 58 -2.727 -1.027 5.503 1.00 0.00 N ATOM 838 CA LEU A 58 -1.655 -1.871 4.990 1.00 0.00 C ATOM 839 C LEU A 58 -1.108 -2.787 6.079 1.00 0.00 C ATOM 840 O LEU A 58 -0.922 -2.372 7.223 1.00 0.00 O ATOM 841 CB LEU A 58 -0.531 -0.998 4.419 1.00 0.00 C ATOM 842 CG LEU A 58 -0.856 -0.298 3.095 1.00 0.00 C ATOM 843 CD1 LEU A 58 -2.092 0.574 3.214 1.00 0.00 C ATOM 844 CD2 LEU A 58 0.321 0.530 2.610 1.00 0.00 C ATOM 0 H LEU A 58 -2.575 -0.029 5.356 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.063 -2.497 4.196 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.271 -0.240 5.158 1.00 0.00 H new ATOM 0 HB3 LEU A 58 0.353 -1.620 4.275 1.00 0.00 H new ATOM 0 HG LEU A 58 -1.059 -1.079 2.362 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -2.292 1.054 2.256 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -2.946 -0.042 3.496 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -1.927 1.337 3.975 1.00 0.00 H new ATOM 0 HD21 LEU A 58 0.062 1.015 1.669 1.00 0.00 H new ATOM 0 HD22 LEU A 58 0.564 1.288 3.354 1.00 0.00 H new ATOM 0 HD23 LEU A 58 1.184 -0.118 2.458 1.00 0.00 H new ATOM 856 N ASP A 59 -0.857 -4.039 5.710 1.00 0.00 N ATOM 857 CA ASP A 59 -0.334 -5.026 6.646 1.00 0.00 C ATOM 858 C ASP A 59 0.866 -5.751 6.041 1.00 0.00 C ATOM 859 O ASP A 59 0.875 -6.978 5.931 1.00 0.00 O ATOM 860 CB ASP A 59 -1.427 -6.032 7.020 1.00 0.00 C ATOM 861 CG ASP A 59 -0.987 -6.998 8.104 1.00 0.00 C ATOM 862 OD1 ASP A 59 0.154 -6.867 8.593 1.00 0.00 O ATOM 863 OD2 ASP A 59 -1.788 -7.885 8.468 1.00 0.00 O ATOM 0 H ASP A 59 -1.008 -4.394 4.766 1.00 0.00 H new ATOM 0 HA ASP A 59 -0.008 -4.510 7.549 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -2.312 -5.492 7.357 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -1.716 -6.595 6.133 1.00 0.00 H new ATOM 868 N CYS A 60 1.873 -4.981 5.644 1.00 0.00 N ATOM 869 CA CYS A 60 3.077 -5.545 5.043 1.00 0.00 C ATOM 870 C CYS A 60 4.319 -4.742 5.433 1.00 0.00 C ATOM 871 O CYS A 60 5.049 -4.256 4.568 1.00 0.00 O ATOM 872 CB CYS A 60 2.935 -5.588 3.520 1.00 0.00 C ATOM 873 SG CYS A 60 2.663 -3.971 2.758 1.00 0.00 S ATOM 0 H CYS A 60 1.880 -3.964 5.727 1.00 0.00 H new ATOM 0 HA CYS A 60 3.199 -6.560 5.420 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.835 -6.032 3.094 1.00 0.00 H new ATOM 0 HB3 CYS A 60 2.104 -6.244 3.262 1.00 0.00 H new ATOM 0 HG CYS A 60 2.558 -4.111 1.470 1.00 0.00 H new ATOM 879 N PRO A 61 4.579 -4.589 6.747 1.00 0.00 N ATOM 880 CA PRO A 61 5.740 -3.840 7.239 1.00 0.00 C ATOM 881 C PRO A 61 7.056 -4.370 6.676 1.00 0.00 C ATOM 882 O PRO A 61 7.988 -3.606 6.431 1.00 0.00 O ATOM 883 CB PRO A 61 5.689 -4.044 8.756 1.00 0.00 C ATOM 884 CG PRO A 61 4.267 -4.371 9.049 1.00 0.00 C ATOM 885 CD PRO A 61 3.769 -5.133 7.854 1.00 0.00 C ATOM 0 HA PRO A 61 5.701 -2.793 6.937 1.00 0.00 H new ATOM 0 HB2 PRO A 61 6.353 -4.850 9.069 1.00 0.00 H new ATOM 0 HB3 PRO A 61 6.006 -3.146 9.287 1.00 0.00 H new ATOM 0 HG2 PRO A 61 4.182 -4.968 9.957 1.00 0.00 H new ATOM 0 HG3 PRO A 61 3.682 -3.465 9.207 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.916 -6.207 7.971 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.703 -4.973 7.690 1.00 0.00 H new ATOM 893 N ASP A 62 7.124 -5.685 6.481 1.00 0.00 N ATOM 894 CA ASP A 62 8.329 -6.321 5.955 1.00 0.00 C ATOM 895 C ASP A 62 8.724 -5.724 4.607 1.00 0.00 C ATOM 896 O ASP A 62 9.876 -5.339 4.407 1.00 0.00 O ATOM 897 CB ASP A 62 8.117 -7.827 5.815 1.00 0.00 C ATOM 898 CG ASP A 62 9.341 -8.537 5.273 1.00 0.00 C ATOM 899 OD1 ASP A 62 10.405 -8.467 5.923 1.00 0.00 O ATOM 900 OD2 ASP A 62 9.236 -9.164 4.197 1.00 0.00 O ATOM 0 H ASP A 62 6.359 -6.330 6.679 1.00 0.00 H new ATOM 0 HA ASP A 62 9.139 -6.138 6.661 1.00 0.00 H new ATOM 0 HB2 ASP A 62 7.858 -8.246 6.787 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.271 -8.012 5.153 1.00 0.00 H new ATOM 905 N LEU A 63 7.766 -5.644 3.686 1.00 0.00 N ATOM 906 CA LEU A 63 8.035 -5.083 2.368 1.00 0.00 C ATOM 907 C LEU A 63 8.343 -3.599 2.484 1.00 0.00 C ATOM 908 O LEU A 63 9.248 -3.087 1.825 1.00 0.00 O ATOM 909 CB LEU A 63 6.848 -5.296 1.430 1.00 0.00 C ATOM 910 CG LEU A 63 6.405 -6.749 1.244 1.00 0.00 C ATOM 911 CD1 LEU A 63 5.397 -6.848 0.113 1.00 0.00 C ATOM 912 CD2 LEU A 63 7.599 -7.655 0.976 1.00 0.00 C ATOM 0 H LEU A 63 6.806 -5.958 3.828 1.00 0.00 H new ATOM 0 HA LEU A 63 8.900 -5.598 1.950 1.00 0.00 H new ATOM 0 HB2 LEU A 63 6.002 -4.722 1.808 1.00 0.00 H new ATOM 0 HB3 LEU A 63 7.101 -4.884 0.453 1.00 0.00 H new ATOM 0 HG LEU A 63 5.932 -7.083 2.167 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.089 -7.886 -0.010 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.526 -6.236 0.348 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.852 -6.492 -0.812 1.00 0.00 H new ATOM 0 HD21 LEU A 63 7.255 -8.681 0.848 1.00 0.00 H new ATOM 0 HD22 LEU A 63 8.108 -7.327 0.070 1.00 0.00 H new ATOM 0 HD23 LEU A 63 8.289 -7.606 1.818 1.00 0.00 H new ATOM 924 N ILE A 64 7.586 -2.918 3.338 1.00 0.00 N ATOM 925 CA ILE A 64 7.778 -1.493 3.559 1.00 0.00 C ATOM 926 C ILE A 64 9.227 -1.208 3.934 1.00 0.00 C ATOM 927 O ILE A 64 9.828 -0.251 3.450 1.00 0.00 O ATOM 928 CB ILE A 64 6.847 -0.971 4.672 1.00 0.00 C ATOM 929 CG1 ILE A 64 5.383 -1.175 4.273 1.00 0.00 C ATOM 930 CG2 ILE A 64 7.130 0.497 4.958 1.00 0.00 C ATOM 931 CD1 ILE A 64 4.397 -0.801 5.359 1.00 0.00 C ATOM 0 H ILE A 64 6.834 -3.332 3.888 1.00 0.00 H new ATOM 0 HA ILE A 64 7.533 -0.977 2.631 1.00 0.00 H new ATOM 0 HB ILE A 64 7.038 -1.537 5.584 1.00 0.00 H new ATOM 0 HG12 ILE A 64 5.172 -0.581 3.383 1.00 0.00 H new ATOM 0 HG13 ILE A 64 5.232 -2.220 4.002 1.00 0.00 H new ATOM 0 HG21 ILE A 64 6.464 0.849 5.746 1.00 0.00 H new ATOM 0 HG22 ILE A 64 8.165 0.612 5.279 1.00 0.00 H new ATOM 0 HG23 ILE A 64 6.964 1.082 4.054 1.00 0.00 H new ATOM 0 HD11 ILE A 64 3.381 -0.972 5.003 1.00 0.00 H new ATOM 0 HD12 ILE A 64 4.580 -1.412 6.243 1.00 0.00 H new ATOM 0 HD13 ILE A 64 4.519 0.252 5.615 1.00 0.00 H new ATOM 943 N ALA A 65 9.784 -2.061 4.788 1.00 0.00 N ATOM 944 CA ALA A 65 11.167 -1.919 5.217 1.00 0.00 C ATOM 945 C ALA A 65 12.109 -2.070 4.029 1.00 0.00 C ATOM 946 O ALA A 65 13.070 -1.313 3.885 1.00 0.00 O ATOM 947 CB ALA A 65 11.497 -2.944 6.293 1.00 0.00 C ATOM 0 H ALA A 65 9.296 -2.858 5.196 1.00 0.00 H new ATOM 0 HA ALA A 65 11.299 -0.922 5.638 1.00 0.00 H new ATOM 0 HB1 ALA A 65 12.535 -2.825 6.603 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.842 -2.794 7.151 1.00 0.00 H new ATOM 0 HB3 ALA A 65 11.350 -3.948 5.896 1.00 0.00 H new ATOM 953 N GLU A 66 11.815 -3.048 3.175 1.00 0.00 N ATOM 954 CA GLU A 66 12.620 -3.307 1.985 1.00 0.00 C ATOM 955 C GLU A 66 12.728 -2.054 1.122 1.00 0.00 C ATOM 956 O GLU A 66 13.798 -1.732 0.606 1.00 0.00 O ATOM 957 CB GLU A 66 12.008 -4.454 1.174 1.00 0.00 C ATOM 958 CG GLU A 66 12.041 -5.795 1.892 1.00 0.00 C ATOM 959 CD GLU A 66 13.453 -6.306 2.124 1.00 0.00 C ATOM 960 OE1 GLU A 66 14.411 -5.638 1.680 1.00 0.00 O ATOM 961 OE2 GLU A 66 13.599 -7.378 2.747 1.00 0.00 O ATOM 0 H GLU A 66 11.020 -3.677 3.287 1.00 0.00 H new ATOM 0 HA GLU A 66 13.623 -3.592 2.304 1.00 0.00 H new ATOM 0 HB2 GLU A 66 10.974 -4.206 0.933 1.00 0.00 H new ATOM 0 HB3 GLU A 66 12.543 -4.545 0.228 1.00 0.00 H new ATOM 0 HG2 GLU A 66 11.532 -5.701 2.851 1.00 0.00 H new ATOM 0 HG3 GLU A 66 11.486 -6.528 1.307 1.00 0.00 H new ATOM 968 N PHE A 67 11.611 -1.351 0.978 1.00 0.00 N ATOM 969 CA PHE A 67 11.566 -0.127 0.187 1.00 0.00 C ATOM 970 C PHE A 67 12.386 0.982 0.840 1.00 0.00 C ATOM 971 O PHE A 67 13.168 1.664 0.177 1.00 0.00 O ATOM 972 CB PHE A 67 10.113 0.324 0.018 1.00 0.00 C ATOM 973 CG PHE A 67 9.964 1.757 -0.407 1.00 0.00 C ATOM 974 CD1 PHE A 67 10.402 2.179 -1.651 1.00 0.00 C ATOM 975 CD2 PHE A 67 9.382 2.681 0.445 1.00 0.00 C ATOM 976 CE1 PHE A 67 10.262 3.499 -2.038 1.00 0.00 C ATOM 977 CE2 PHE A 67 9.239 4.001 0.066 1.00 0.00 C ATOM 978 CZ PHE A 67 9.680 4.412 -1.177 1.00 0.00 C ATOM 0 H PHE A 67 10.720 -1.609 1.401 1.00 0.00 H new ATOM 0 HA PHE A 67 11.999 -0.334 -0.791 1.00 0.00 H new ATOM 0 HB2 PHE A 67 9.628 -0.315 -0.720 1.00 0.00 H new ATOM 0 HB3 PHE A 67 9.586 0.179 0.961 1.00 0.00 H new ATOM 0 HD1 PHE A 67 10.858 1.470 -2.326 1.00 0.00 H new ATOM 0 HD2 PHE A 67 9.036 2.365 1.418 1.00 0.00 H new ATOM 0 HE1 PHE A 67 10.607 3.817 -3.011 1.00 0.00 H new ATOM 0 HE2 PHE A 67 8.783 4.711 0.740 1.00 0.00 H new ATOM 0 HZ PHE A 67 9.571 5.444 -1.476 1.00 0.00 H new ATOM 988 N LEU A 68 12.188 1.165 2.141 1.00 0.00 N ATOM 989 CA LEU A 68 12.891 2.198 2.889 1.00 0.00 C ATOM 990 C LEU A 68 14.402 1.985 2.872 1.00 0.00 C ATOM 991 O LEU A 68 15.165 2.938 3.032 1.00 0.00 O ATOM 992 CB LEU A 68 12.375 2.238 4.327 1.00 0.00 C ATOM 993 CG LEU A 68 10.865 2.450 4.457 1.00 0.00 C ATOM 994 CD1 LEU A 68 10.446 2.419 5.914 1.00 0.00 C ATOM 995 CD2 LEU A 68 10.449 3.760 3.807 1.00 0.00 C ATOM 0 H LEU A 68 11.543 0.608 2.701 1.00 0.00 H new ATOM 0 HA LEU A 68 12.694 3.155 2.405 1.00 0.00 H new ATOM 0 HB2 LEU A 68 12.641 1.303 4.821 1.00 0.00 H new ATOM 0 HB3 LEU A 68 12.888 3.038 4.861 1.00 0.00 H new ATOM 0 HG LEU A 68 10.359 1.636 3.938 1.00 0.00 H new ATOM 0 HD11 LEU A 68 9.369 2.572 5.986 1.00 0.00 H new ATOM 0 HD12 LEU A 68 10.706 1.453 6.347 1.00 0.00 H new ATOM 0 HD13 LEU A 68 10.962 3.210 6.458 1.00 0.00 H new ATOM 0 HD21 LEU A 68 9.372 3.892 3.910 1.00 0.00 H new ATOM 0 HD22 LEU A 68 10.964 4.588 4.294 1.00 0.00 H new ATOM 0 HD23 LEU A 68 10.712 3.741 2.749 1.00 0.00 H new ATOM 1007 N GLN A 69 14.832 0.737 2.683 1.00 0.00 N ATOM 1008 CA GLN A 69 16.258 0.417 2.651 1.00 0.00 C ATOM 1009 C GLN A 69 17.018 1.394 1.763 1.00 0.00 C ATOM 1010 O GLN A 69 18.095 1.866 2.128 1.00 0.00 O ATOM 1011 CB GLN A 69 16.482 -1.014 2.153 1.00 0.00 C ATOM 1012 CG GLN A 69 15.867 -2.083 3.045 1.00 0.00 C ATOM 1013 CD GLN A 69 16.497 -2.154 4.428 1.00 0.00 C ATOM 1014 OE1 GLN A 69 16.039 -2.908 5.287 1.00 0.00 O ATOM 1015 NE2 GLN A 69 17.557 -1.381 4.652 1.00 0.00 N ATOM 0 H GLN A 69 14.216 -0.065 2.550 1.00 0.00 H new ATOM 0 HA GLN A 69 16.638 0.502 3.669 1.00 0.00 H new ATOM 0 HB2 GLN A 69 16.065 -1.108 1.150 1.00 0.00 H new ATOM 0 HB3 GLN A 69 17.554 -1.196 2.071 1.00 0.00 H new ATOM 0 HG2 GLN A 69 14.800 -1.888 3.150 1.00 0.00 H new ATOM 0 HG3 GLN A 69 15.967 -3.053 2.558 1.00 0.00 H new ATOM 0 HE21 GLN A 69 17.907 -0.769 3.915 1.00 0.00 H new ATOM 0 HE22 GLN A 69 18.019 -1.400 5.561 1.00 0.00 H new ATOM 1024 N SER A 70 16.448 1.704 0.603 1.00 0.00 N ATOM 1025 CA SER A 70 17.074 2.639 -0.323 1.00 0.00 C ATOM 1026 C SER A 70 17.310 3.976 0.369 1.00 0.00 C ATOM 1027 O SER A 70 18.407 4.533 0.320 1.00 0.00 O ATOM 1028 CB SER A 70 16.199 2.835 -1.563 1.00 0.00 C ATOM 1029 OG SER A 70 16.000 1.609 -2.248 1.00 0.00 O ATOM 0 H SER A 70 15.557 1.323 0.283 1.00 0.00 H new ATOM 0 HA SER A 70 18.032 2.227 -0.639 1.00 0.00 H new ATOM 0 HB2 SER A 70 15.235 3.251 -1.269 1.00 0.00 H new ATOM 0 HB3 SER A 70 16.668 3.557 -2.232 1.00 0.00 H new ATOM 0 HG SER A 70 15.436 1.762 -3.035 1.00 0.00 H new ATOM 1035 N GLN A 71 16.269 4.473 1.032 1.00 0.00 N ATOM 1036 CA GLN A 71 16.350 5.731 1.761 1.00 0.00 C ATOM 1037 C GLN A 71 17.061 5.524 3.100 1.00 0.00 C ATOM 1038 O GLN A 71 18.243 5.179 3.131 1.00 0.00 O ATOM 1039 CB GLN A 71 14.952 6.314 1.972 1.00 0.00 C ATOM 1040 CG GLN A 71 14.235 6.644 0.675 1.00 0.00 C ATOM 1041 CD GLN A 71 12.870 7.256 0.904 1.00 0.00 C ATOM 1042 OE1 GLN A 71 12.746 8.318 1.515 1.00 0.00 O ATOM 1043 NE2 GLN A 71 11.834 6.587 0.415 1.00 0.00 N ATOM 0 H GLN A 71 15.356 4.020 1.078 1.00 0.00 H new ATOM 0 HA GLN A 71 16.930 6.441 1.172 1.00 0.00 H new ATOM 0 HB2 GLN A 71 14.352 5.603 2.540 1.00 0.00 H new ATOM 0 HB3 GLN A 71 15.031 7.218 2.575 1.00 0.00 H new ATOM 0 HG2 GLN A 71 14.845 7.334 0.092 1.00 0.00 H new ATOM 0 HG3 GLN A 71 14.127 5.735 0.083 1.00 0.00 H new ATOM 0 HE21 GLN A 71 11.983 5.710 -0.085 1.00 0.00 H new ATOM 0 HE22 GLN A 71 10.889 6.949 0.539 1.00 0.00 H new ATOM 1270 N GLN B 5 2.683 -11.293 2.497 1.00 0.00 N ATOM 1271 CA GLN B 5 1.913 -10.338 3.291 1.00 0.00 C ATOM 1272 C GLN B 5 0.671 -9.871 2.533 1.00 0.00 C ATOM 1273 O GLN B 5 0.271 -10.490 1.547 1.00 0.00 O ATOM 1274 CB GLN B 5 2.786 -9.140 3.668 1.00 0.00 C ATOM 1275 CG GLN B 5 4.019 -9.521 4.469 1.00 0.00 C ATOM 1276 CD GLN B 5 4.828 -8.318 4.908 1.00 0.00 C ATOM 1277 OE1 GLN B 5 5.324 -7.552 4.080 1.00 0.00 O ATOM 1278 NE2 GLN B 5 4.964 -8.142 6.216 1.00 0.00 N ATOM 0 HA GLN B 5 1.585 -10.838 4.202 1.00 0.00 H new ATOM 0 HB2 GLN B 5 3.097 -8.626 2.759 1.00 0.00 H new ATOM 0 HB3 GLN B 5 2.190 -8.433 4.246 1.00 0.00 H new ATOM 0 HG2 GLN B 5 3.714 -10.089 5.348 1.00 0.00 H new ATOM 0 HG3 GLN B 5 4.649 -10.177 3.868 1.00 0.00 H new ATOM 0 HE21 GLN B 5 4.536 -8.801 6.866 1.00 0.00 H new ATOM 0 HE22 GLN B 5 5.496 -7.348 6.571 1.00 0.00 H new ATOM 1287 N THR B 6 0.070 -8.774 2.996 1.00 0.00 N ATOM 1288 CA THR B 6 -1.129 -8.220 2.364 1.00 0.00 C ATOM 1289 C THR B 6 -1.320 -6.748 2.717 1.00 0.00 C ATOM 1290 O THR B 6 -0.483 -6.138 3.383 1.00 0.00 O ATOM 1291 CB THR B 6 -2.405 -8.979 2.790 1.00 0.00 C ATOM 1292 OG1 THR B 6 -2.425 -9.142 4.212 1.00 0.00 O ATOM 1293 CG2 THR B 6 -2.504 -10.338 2.115 1.00 0.00 C ATOM 0 H THR B 6 0.395 -8.250 3.809 1.00 0.00 H new ATOM 0 HA THR B 6 -0.978 -8.329 1.290 1.00 0.00 H new ATOM 0 HB THR B 6 -3.264 -8.386 2.475 1.00 0.00 H new ATOM 0 HG1 THR B 6 -3.267 -8.791 4.570 1.00 0.00 H new ATOM 0 HG21 THR B 6 -3.415 -10.840 2.441 1.00 0.00 H new ATOM 0 HG22 THR B 6 -2.529 -10.206 1.033 1.00 0.00 H new ATOM 0 HG23 THR B 6 -1.639 -10.943 2.387 1.00 0.00 H new ATOM 1301 N ALA B 7 -2.447 -6.199 2.274 1.00 0.00 N ATOM 1302 CA ALA B 7 -2.804 -4.808 2.532 1.00 0.00 C ATOM 1303 C ALA B 7 -4.211 -4.537 2.016 1.00 0.00 C ATOM 1304 O ALA B 7 -4.469 -4.624 0.815 1.00 0.00 O ATOM 1305 CB ALA B 7 -1.805 -3.856 1.888 1.00 0.00 C ATOM 0 H ALA B 7 -3.140 -6.707 1.725 1.00 0.00 H new ATOM 0 HA ALA B 7 -2.777 -4.636 3.608 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -2.097 -2.827 2.097 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -0.811 -4.041 2.295 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -1.791 -4.018 0.810 1.00 0.00 H new ATOM 1311 N ARG B 8 -5.119 -4.227 2.932 1.00 0.00 N ATOM 1312 CA ARG B 8 -6.508 -3.968 2.576 1.00 0.00 C ATOM 1313 C ARG B 8 -6.649 -2.722 1.709 1.00 0.00 C ATOM 1314 O ARG B 8 -6.132 -1.657 2.044 1.00 0.00 O ATOM 1315 CB ARG B 8 -7.353 -3.820 3.840 1.00 0.00 C ATOM 1316 CG ARG B 8 -8.824 -3.561 3.563 1.00 0.00 C ATOM 1317 CD ARG B 8 -9.643 -3.475 4.846 1.00 0.00 C ATOM 1318 NE ARG B 8 -9.699 -4.751 5.562 1.00 0.00 N ATOM 1319 CZ ARG B 8 -8.744 -5.197 6.377 1.00 0.00 C ATOM 1320 NH1 ARG B 8 -7.691 -4.440 6.657 1.00 0.00 N ATOM 1321 NH2 ARG B 8 -8.857 -6.395 6.933 1.00 0.00 N ATOM 0 H ARG B 8 -4.918 -4.149 3.929 1.00 0.00 H new ATOM 0 HA ARG B 8 -6.863 -4.819 1.995 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -7.259 -4.727 4.438 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -6.955 -3.001 4.439 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -8.929 -2.631 3.004 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -9.220 -4.358 2.934 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -9.212 -2.715 5.498 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -10.656 -3.152 4.606 1.00 0.00 H new ATOM 0 HE ARG B 8 -10.523 -5.337 5.428 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.608 -3.510 6.247 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -6.964 -4.789 7.282 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.674 -6.973 6.737 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -8.127 -6.738 7.557 1.00 0.00 H new