USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=10 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 41 LYS NZ :NH3+ 173:sc= -0.908 (180deg=-0.987) USER MOD Set 1.2: A 50 ASN : amide:sc= -4.18! C(o=-5.1!,f=-5.9!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -120:sc= -1.13 (180deg=-2.47!) USER MOD Single : A 33 LYS NZ :NH3+ -167:sc= -0.0329 (180deg=-0.241) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 150:sc= -0.541 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -4.04! K(o=-4!,f=-1.2) USER MOD Single : A 60 CYS SG : rot 51:sc= -1.79 USER MOD Single : A 69 GLN : amide:sc= -0.158 X(o=-0.16,f=-0.16) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 GLN : amide:sc= -4.62! C(o=-4.6!,f=-4.8!) USER MOD Single : B 6 THR OG1 : rot 16:sc= 0.474 USER MOD ----------------------------------------------------------------- ATOM 179 N GLU A 19 -11.058 -7.205 1.653 1.00 0.00 N ATOM 180 CA GLU A 19 -10.342 -8.468 1.517 1.00 0.00 C ATOM 181 C GLU A 19 -8.847 -8.232 1.317 1.00 0.00 C ATOM 182 O GLU A 19 -8.440 -7.204 0.781 1.00 0.00 O ATOM 183 CB GLU A 19 -10.905 -9.267 0.341 1.00 0.00 C ATOM 184 CG GLU A 19 -10.244 -10.623 0.150 1.00 0.00 C ATOM 185 CD GLU A 19 -10.823 -11.397 -1.020 1.00 0.00 C ATOM 186 OE1 GLU A 19 -11.742 -10.872 -1.685 1.00 0.00 O ATOM 187 OE2 GLU A 19 -10.358 -12.529 -1.271 1.00 0.00 O ATOM 0 HA GLU A 19 -10.479 -9.036 2.437 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -11.975 -9.412 0.491 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -10.788 -8.684 -0.572 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.174 -10.482 -0.006 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.359 -11.210 1.061 1.00 0.00 H new ATOM 194 N GLU A 20 -8.037 -9.196 1.748 1.00 0.00 N ATOM 195 CA GLU A 20 -6.588 -9.096 1.605 1.00 0.00 C ATOM 196 C GLU A 20 -6.175 -9.326 0.153 1.00 0.00 C ATOM 197 O GLU A 20 -6.663 -10.250 -0.500 1.00 0.00 O ATOM 198 CB GLU A 20 -5.896 -10.115 2.512 1.00 0.00 C ATOM 199 CG GLU A 20 -6.244 -9.958 3.982 1.00 0.00 C ATOM 200 CD GLU A 20 -5.533 -10.967 4.862 1.00 0.00 C ATOM 201 OE1 GLU A 20 -5.741 -12.181 4.661 1.00 0.00 O ATOM 202 OE2 GLU A 20 -4.766 -10.542 5.751 1.00 0.00 O ATOM 0 H GLU A 20 -8.359 -10.053 2.198 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.282 -8.092 1.900 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.168 -11.120 2.189 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -4.817 -10.022 2.391 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.983 -8.951 4.307 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.321 -10.066 4.110 1.00 0.00 H new ATOM 209 N TYR A 21 -5.278 -8.482 -0.351 1.00 0.00 N ATOM 210 CA TYR A 21 -4.806 -8.596 -1.729 1.00 0.00 C ATOM 211 C TYR A 21 -3.286 -8.698 -1.792 1.00 0.00 C ATOM 212 O TYR A 21 -2.574 -8.007 -1.063 1.00 0.00 O ATOM 213 CB TYR A 21 -5.277 -7.400 -2.561 1.00 0.00 C ATOM 214 CG TYR A 21 -6.737 -7.456 -2.957 1.00 0.00 C ATOM 215 CD1 TYR A 21 -7.738 -7.545 -1.999 1.00 0.00 C ATOM 216 CD2 TYR A 21 -7.113 -7.416 -4.294 1.00 0.00 C ATOM 217 CE1 TYR A 21 -9.071 -7.592 -2.359 1.00 0.00 C ATOM 218 CE2 TYR A 21 -8.445 -7.462 -4.662 1.00 0.00 C ATOM 219 CZ TYR A 21 -9.419 -7.550 -3.692 1.00 0.00 C ATOM 220 OH TYR A 21 -10.745 -7.596 -4.054 1.00 0.00 O ATOM 0 H TYR A 21 -4.863 -7.712 0.174 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.229 -9.511 -2.143 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.101 -6.486 -1.995 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -4.669 -7.338 -3.464 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.470 -7.578 -0.953 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.353 -7.348 -5.058 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -9.836 -7.661 -1.600 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -8.721 -7.429 -5.706 1.00 0.00 H new ATOM 0 HH TYR A 21 -10.819 -7.556 -5.030 1.00 0.00 H new ATOM 230 N VAL A 22 -2.797 -9.564 -2.677 1.00 0.00 N ATOM 231 CA VAL A 22 -1.361 -9.762 -2.850 1.00 0.00 C ATOM 232 C VAL A 22 -0.685 -8.487 -3.342 1.00 0.00 C ATOM 233 O VAL A 22 -1.253 -7.735 -4.134 1.00 0.00 O ATOM 234 CB VAL A 22 -1.063 -10.897 -3.851 1.00 0.00 C ATOM 235 CG1 VAL A 22 0.437 -11.062 -4.046 1.00 0.00 C ATOM 236 CG2 VAL A 22 -1.687 -12.202 -3.389 1.00 0.00 C ATOM 0 H VAL A 22 -3.377 -10.141 -3.287 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.963 -10.033 -1.872 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.506 -10.627 -4.810 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.625 -11.868 -4.756 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.858 -10.133 -4.431 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.904 -11.303 -3.091 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.464 -12.988 -4.111 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -1.279 -12.476 -2.416 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.767 -12.080 -3.308 1.00 0.00 H new ATOM 246 N VAL A 23 0.539 -8.261 -2.878 1.00 0.00 N ATOM 247 CA VAL A 23 1.307 -7.090 -3.276 1.00 0.00 C ATOM 248 C VAL A 23 2.804 -7.374 -3.177 1.00 0.00 C ATOM 249 O VAL A 23 3.288 -7.874 -2.162 1.00 0.00 O ATOM 250 CB VAL A 23 0.939 -5.856 -2.426 1.00 0.00 C ATOM 251 CG1 VAL A 23 1.093 -6.147 -0.943 1.00 0.00 C ATOM 252 CG2 VAL A 23 1.777 -4.655 -2.836 1.00 0.00 C ATOM 0 H VAL A 23 1.021 -8.877 -2.223 1.00 0.00 H new ATOM 0 HA VAL A 23 1.057 -6.868 -4.313 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.109 -5.619 -2.609 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.827 -5.260 -0.369 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.436 -6.971 -0.664 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.127 -6.420 -0.731 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.503 -3.795 -2.225 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.833 -4.882 -2.691 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.596 -4.427 -3.886 1.00 0.00 H new ATOM 262 N GLU A 24 3.522 -7.084 -4.259 1.00 0.00 N ATOM 263 CA GLU A 24 4.959 -7.338 -4.325 1.00 0.00 C ATOM 264 C GLU A 24 5.774 -6.365 -3.476 1.00 0.00 C ATOM 265 O GLU A 24 6.606 -6.788 -2.673 1.00 0.00 O ATOM 266 CB GLU A 24 5.430 -7.269 -5.780 1.00 0.00 C ATOM 267 CG GLU A 24 6.910 -7.566 -5.957 1.00 0.00 C ATOM 268 CD GLU A 24 7.356 -7.475 -7.404 1.00 0.00 C ATOM 269 OE1 GLU A 24 6.509 -7.168 -8.270 1.00 0.00 O ATOM 270 OE2 GLU A 24 8.553 -7.709 -7.672 1.00 0.00 O ATOM 0 H GLU A 24 3.130 -6.671 -5.105 1.00 0.00 H new ATOM 0 HA GLU A 24 5.125 -8.336 -3.918 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.853 -7.978 -6.374 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.218 -6.275 -6.175 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.491 -6.866 -5.357 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.124 -8.565 -5.577 1.00 0.00 H new ATOM 277 N LYS A 25 5.561 -5.066 -3.671 1.00 0.00 N ATOM 278 CA LYS A 25 6.316 -4.056 -2.930 1.00 0.00 C ATOM 279 C LYS A 25 5.781 -2.653 -3.194 1.00 0.00 C ATOM 280 O LYS A 25 5.339 -2.351 -4.303 1.00 0.00 O ATOM 281 CB LYS A 25 7.787 -4.114 -3.346 1.00 0.00 C ATOM 282 CG LYS A 25 8.689 -3.175 -2.562 1.00 0.00 C ATOM 283 CD LYS A 25 10.069 -3.062 -3.198 1.00 0.00 C ATOM 284 CE LYS A 25 10.737 -4.420 -3.354 1.00 0.00 C ATOM 285 NZ LYS A 25 10.919 -5.104 -2.045 1.00 0.00 N ATOM 0 H LYS A 25 4.879 -4.689 -4.329 1.00 0.00 H new ATOM 0 HA LYS A 25 6.210 -4.270 -1.867 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.149 -5.135 -3.223 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.864 -3.874 -4.406 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.230 -2.188 -2.510 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.788 -3.535 -1.538 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.980 -2.587 -4.175 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.699 -2.416 -2.586 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.134 -5.048 -4.010 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.707 -4.294 -3.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.931 -5.279 -1.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.546 -4.502 -1.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.408 -6.010 -2.052 1.00 0.00 H new ATOM 299 N VAL A 26 5.838 -1.790 -2.180 1.00 0.00 N ATOM 300 CA VAL A 26 5.372 -0.419 -2.341 1.00 0.00 C ATOM 301 C VAL A 26 6.211 0.319 -3.363 1.00 0.00 C ATOM 302 O VAL A 26 7.440 0.230 -3.356 1.00 0.00 O ATOM 303 CB VAL A 26 5.396 0.390 -1.031 1.00 0.00 C ATOM 304 CG1 VAL A 26 4.399 -0.157 -0.044 1.00 0.00 C ATOM 305 CG2 VAL A 26 6.782 0.426 -0.425 1.00 0.00 C ATOM 0 H VAL A 26 6.197 -2.014 -1.252 1.00 0.00 H new ATOM 0 HA VAL A 26 4.337 -0.502 -2.674 1.00 0.00 H new ATOM 0 HB VAL A 26 5.114 1.414 -1.274 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.435 0.431 0.873 1.00 0.00 H new ATOM 0 HG12 VAL A 26 3.397 -0.103 -0.471 1.00 0.00 H new ATOM 0 HG13 VAL A 26 4.642 -1.195 0.181 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.761 1.005 0.498 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.111 -0.590 -0.208 1.00 0.00 H new ATOM 0 HG23 VAL A 26 7.475 0.889 -1.128 1.00 0.00 H new ATOM 315 N LEU A 27 5.546 1.049 -4.239 1.00 0.00 N ATOM 316 CA LEU A 27 6.234 1.807 -5.259 1.00 0.00 C ATOM 317 C LEU A 27 6.863 3.068 -4.680 1.00 0.00 C ATOM 318 O LEU A 27 7.823 3.592 -5.246 1.00 0.00 O ATOM 319 CB LEU A 27 5.285 2.156 -6.407 1.00 0.00 C ATOM 320 CG LEU A 27 4.732 0.956 -7.180 1.00 0.00 C ATOM 321 CD1 LEU A 27 3.776 1.419 -8.268 1.00 0.00 C ATOM 322 CD2 LEU A 27 5.866 0.137 -7.782 1.00 0.00 C ATOM 0 H LEU A 27 4.530 1.131 -4.262 1.00 0.00 H new ATOM 0 HA LEU A 27 7.036 1.183 -5.653 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.448 2.727 -6.005 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.809 2.808 -7.106 1.00 0.00 H new ATOM 0 HG LEU A 27 4.183 0.323 -6.483 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.392 0.553 -8.808 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.946 1.962 -7.816 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.304 2.074 -8.961 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.452 -0.711 -8.327 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.443 0.761 -8.465 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.516 -0.226 -6.985 1.00 0.00 H new ATOM 334 N ASP A 28 6.335 3.563 -3.550 1.00 0.00 N ATOM 335 CA ASP A 28 6.906 4.773 -2.947 1.00 0.00 C ATOM 336 C ASP A 28 6.262 5.117 -1.596 1.00 0.00 C ATOM 337 O ASP A 28 5.909 4.230 -0.821 1.00 0.00 O ATOM 338 CB ASP A 28 6.761 5.951 -3.921 1.00 0.00 C ATOM 339 CG ASP A 28 7.720 7.088 -3.613 1.00 0.00 C ATOM 340 OD1 ASP A 28 8.503 6.961 -2.647 1.00 0.00 O ATOM 341 OD2 ASP A 28 7.688 8.104 -4.338 1.00 0.00 O ATOM 0 H ASP A 28 5.542 3.160 -3.051 1.00 0.00 H new ATOM 0 HA ASP A 28 7.961 4.578 -2.754 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.935 5.600 -4.938 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.738 6.324 -3.884 1.00 0.00 H new ATOM 346 N ARG A 29 6.136 6.421 -1.321 1.00 0.00 N ATOM 347 CA ARG A 29 5.564 6.918 -0.071 1.00 0.00 C ATOM 348 C ARG A 29 5.297 8.416 -0.176 1.00 0.00 C ATOM 349 O ARG A 29 6.104 9.154 -0.742 1.00 0.00 O ATOM 350 CB ARG A 29 6.522 6.652 1.094 1.00 0.00 C ATOM 351 CG ARG A 29 6.076 7.285 2.404 1.00 0.00 C ATOM 352 CD ARG A 29 7.111 7.088 3.500 1.00 0.00 C ATOM 353 NE ARG A 29 6.693 7.692 4.761 1.00 0.00 N ATOM 354 CZ ARG A 29 7.393 7.610 5.888 1.00 0.00 C ATOM 355 NH1 ARG A 29 8.539 6.943 5.915 1.00 0.00 N ATOM 356 NH2 ARG A 29 6.947 8.194 6.993 1.00 0.00 N ATOM 0 H ARG A 29 6.429 7.159 -1.961 1.00 0.00 H new ATOM 0 HA ARG A 29 4.625 6.395 0.111 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.620 5.576 1.235 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.511 7.031 0.835 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.902 8.351 2.254 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.127 6.848 2.716 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.284 6.022 3.648 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.059 7.524 3.186 1.00 0.00 H new ATOM 0 HE ARG A 29 5.813 8.207 4.779 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.886 6.491 5.069 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.073 6.882 6.782 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.066 8.707 6.979 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.486 8.130 7.857 1.00 0.00 H new ATOM 370 N ARG A 30 4.169 8.868 0.367 1.00 0.00 N ATOM 371 CA ARG A 30 3.831 10.291 0.314 1.00 0.00 C ATOM 372 C ARG A 30 2.887 10.696 1.443 1.00 0.00 C ATOM 373 O ARG A 30 2.070 9.900 1.904 1.00 0.00 O ATOM 374 CB ARG A 30 3.199 10.645 -1.034 1.00 0.00 C ATOM 375 CG ARG A 30 1.822 10.038 -1.244 1.00 0.00 C ATOM 376 CD ARG A 30 1.239 10.438 -2.589 1.00 0.00 C ATOM 377 NE ARG A 30 1.131 11.888 -2.729 1.00 0.00 N ATOM 378 CZ ARG A 30 0.622 12.491 -3.799 1.00 0.00 C ATOM 379 NH1 ARG A 30 0.161 11.771 -4.814 1.00 0.00 N ATOM 380 NH2 ARG A 30 0.569 13.814 -3.854 1.00 0.00 N ATOM 0 H ARG A 30 3.482 8.282 0.842 1.00 0.00 H new ATOM 0 HA ARG A 30 4.762 10.844 0.436 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.124 11.729 -1.116 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.859 10.310 -1.834 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.888 8.952 -1.183 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.154 10.362 -0.446 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.866 10.042 -3.388 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.253 9.988 -2.705 1.00 0.00 H new ATOM 0 HE ARG A 30 1.465 12.471 -1.962 1.00 0.00 H new ATOM 0 HH11 ARG A 30 0.197 10.752 -4.774 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.229 12.236 -5.634 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.919 14.371 -3.075 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.178 14.275 -4.676 1.00 0.00 H new ATOM 394 N VAL A 31 3.001 11.952 1.868 1.00 0.00 N ATOM 395 CA VAL A 31 2.153 12.489 2.925 1.00 0.00 C ATOM 396 C VAL A 31 1.367 13.695 2.415 1.00 0.00 C ATOM 397 O VAL A 31 1.944 14.632 1.862 1.00 0.00 O ATOM 398 CB VAL A 31 2.983 12.906 4.155 1.00 0.00 C ATOM 399 CG1 VAL A 31 2.083 13.475 5.242 1.00 0.00 C ATOM 400 CG2 VAL A 31 3.785 11.726 4.683 1.00 0.00 C ATOM 0 H VAL A 31 3.676 12.618 1.493 1.00 0.00 H new ATOM 0 HA VAL A 31 1.462 11.700 3.223 1.00 0.00 H new ATOM 0 HB VAL A 31 3.682 13.685 3.850 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.688 13.763 6.102 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.558 14.350 4.858 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.358 12.720 5.546 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.365 12.039 5.551 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.105 10.924 4.971 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.460 11.368 3.906 1.00 0.00 H new ATOM 410 N VAL A 32 0.049 13.663 2.593 1.00 0.00 N ATOM 411 CA VAL A 32 -0.809 14.753 2.137 1.00 0.00 C ATOM 412 C VAL A 32 -1.044 15.785 3.239 1.00 0.00 C ATOM 413 O VAL A 32 -1.009 16.991 2.993 1.00 0.00 O ATOM 414 CB VAL A 32 -2.167 14.226 1.628 1.00 0.00 C ATOM 415 CG1 VAL A 32 -1.968 13.324 0.420 1.00 0.00 C ATOM 416 CG2 VAL A 32 -2.910 13.489 2.732 1.00 0.00 C ATOM 0 H VAL A 32 -0.447 12.897 3.048 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.286 15.237 1.312 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.773 15.080 1.325 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.936 12.961 0.074 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.485 13.887 -0.379 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.341 12.477 0.698 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -3.864 13.127 2.349 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -2.311 12.644 3.072 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.088 14.167 3.567 1.00 0.00 H new ATOM 426 N LYS A 33 -1.287 15.300 4.450 1.00 0.00 N ATOM 427 CA LYS A 33 -1.535 16.165 5.599 1.00 0.00 C ATOM 428 C LYS A 33 -1.536 15.337 6.876 1.00 0.00 C ATOM 429 O LYS A 33 -2.468 15.403 7.680 1.00 0.00 O ATOM 430 CB LYS A 33 -2.873 16.893 5.440 1.00 0.00 C ATOM 431 CG LYS A 33 -4.062 15.957 5.272 1.00 0.00 C ATOM 432 CD LYS A 33 -5.367 16.730 5.172 1.00 0.00 C ATOM 433 CE LYS A 33 -6.557 15.797 5.013 1.00 0.00 C ATOM 434 NZ LYS A 33 -6.462 14.977 3.775 1.00 0.00 N ATOM 0 H LYS A 33 -1.318 14.303 4.664 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.742 16.910 5.658 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.039 17.524 6.313 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.817 17.554 4.575 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.926 15.352 4.376 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.108 15.270 6.117 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.499 17.340 6.065 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -5.323 17.413 4.323 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.620 15.139 5.880 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.476 16.383 4.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.379 14.523 3.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.208 15.588 2.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.732 14.246 3.898 1.00 0.00 H new ATOM 448 N GLY A 34 -0.493 14.535 7.040 1.00 0.00 N ATOM 449 CA GLY A 34 -0.395 13.674 8.198 1.00 0.00 C ATOM 450 C GLY A 34 -0.637 12.230 7.818 1.00 0.00 C ATOM 451 O GLY A 34 -0.131 11.312 8.464 1.00 0.00 O ATOM 0 H GLY A 34 0.289 14.466 6.388 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.592 13.775 8.649 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.122 13.983 8.949 1.00 0.00 H new ATOM 455 N LYS A 35 -1.411 12.039 6.752 1.00 0.00 N ATOM 456 CA LYS A 35 -1.724 10.710 6.257 1.00 0.00 C ATOM 457 C LYS A 35 -0.462 10.017 5.767 1.00 0.00 C ATOM 458 O LYS A 35 0.501 10.672 5.368 1.00 0.00 O ATOM 459 CB LYS A 35 -2.746 10.798 5.124 1.00 0.00 C ATOM 460 CG LYS A 35 -3.980 11.611 5.478 1.00 0.00 C ATOM 461 CD LYS A 35 -4.701 11.055 6.697 1.00 0.00 C ATOM 462 CE LYS A 35 -5.212 9.643 6.458 1.00 0.00 C ATOM 463 NZ LYS A 35 -5.904 9.092 7.656 1.00 0.00 N ATOM 0 H LYS A 35 -1.833 12.796 6.215 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.149 10.126 7.073 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.269 11.240 4.249 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.053 9.790 4.844 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.690 12.644 5.669 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.662 11.623 4.628 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.024 11.056 7.551 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.538 11.706 6.952 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.898 9.644 5.611 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.377 8.995 6.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.237 8.128 7.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.243 9.067 8.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.716 9.695 7.896 1.00 0.00 H new ATOM 477 N VAL A 36 -0.465 8.694 5.812 1.00 0.00 N ATOM 478 CA VAL A 36 0.692 7.919 5.383 1.00 0.00 C ATOM 479 C VAL A 36 0.310 6.906 4.302 1.00 0.00 C ATOM 480 O VAL A 36 0.294 5.701 4.548 1.00 0.00 O ATOM 481 CB VAL A 36 1.332 7.174 6.570 1.00 0.00 C ATOM 482 CG1 VAL A 36 2.740 6.727 6.224 1.00 0.00 C ATOM 483 CG2 VAL A 36 1.330 8.040 7.821 1.00 0.00 C ATOM 0 H VAL A 36 -1.252 8.134 6.140 1.00 0.00 H new ATOM 0 HA VAL A 36 1.414 8.624 4.971 1.00 0.00 H new ATOM 0 HB VAL A 36 0.734 6.287 6.776 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.175 6.203 7.075 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.708 6.058 5.364 1.00 0.00 H new ATOM 0 HG13 VAL A 36 3.350 7.598 5.984 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.787 7.491 8.644 1.00 0.00 H new ATOM 0 HG22 VAL A 36 1.897 8.952 7.633 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.304 8.299 8.083 1.00 0.00 H new ATOM 493 N GLU A 37 -0.007 7.402 3.107 1.00 0.00 N ATOM 494 CA GLU A 37 -0.399 6.535 2.000 1.00 0.00 C ATOM 495 C GLU A 37 0.813 6.060 1.199 1.00 0.00 C ATOM 496 O GLU A 37 1.668 6.854 0.810 1.00 0.00 O ATOM 497 CB GLU A 37 -1.382 7.262 1.079 1.00 0.00 C ATOM 498 CG GLU A 37 -0.820 8.537 0.473 1.00 0.00 C ATOM 499 CD GLU A 37 -1.840 9.283 -0.366 1.00 0.00 C ATOM 500 OE1 GLU A 37 -2.892 9.671 0.183 1.00 0.00 O ATOM 501 OE2 GLU A 37 -1.587 9.479 -1.574 1.00 0.00 O ATOM 0 H GLU A 37 0.000 8.397 2.882 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.885 5.657 2.426 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.680 6.588 0.275 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.283 7.504 1.642 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.465 9.189 1.271 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.043 8.291 -0.145 1.00 0.00 H new ATOM 508 N TYR A 38 0.862 4.755 0.953 1.00 0.00 N ATOM 509 CA TYR A 38 1.949 4.145 0.191 1.00 0.00 C ATOM 510 C TYR A 38 1.442 3.588 -1.129 1.00 0.00 C ATOM 511 O TYR A 38 0.332 3.062 -1.206 1.00 0.00 O ATOM 512 CB TYR A 38 2.607 3.012 0.978 1.00 0.00 C ATOM 513 CG TYR A 38 3.518 3.480 2.082 1.00 0.00 C ATOM 514 CD1 TYR A 38 3.008 3.910 3.296 1.00 0.00 C ATOM 515 CD2 TYR A 38 4.895 3.482 1.908 1.00 0.00 C ATOM 516 CE1 TYR A 38 3.846 4.332 4.308 1.00 0.00 C ATOM 517 CE2 TYR A 38 5.740 3.901 2.914 1.00 0.00 C ATOM 518 CZ TYR A 38 5.211 4.325 4.114 1.00 0.00 C ATOM 519 OH TYR A 38 6.047 4.743 5.123 1.00 0.00 O ATOM 0 H TYR A 38 0.155 4.093 1.273 1.00 0.00 H new ATOM 0 HA TYR A 38 2.683 4.928 0.000 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.828 2.381 1.407 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.178 2.389 0.289 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.939 3.915 3.453 1.00 0.00 H new ATOM 0 HD2 TYR A 38 5.312 3.150 0.969 1.00 0.00 H new ATOM 0 HE1 TYR A 38 3.434 4.667 5.249 1.00 0.00 H new ATOM 0 HE2 TYR A 38 6.809 3.897 2.763 1.00 0.00 H new ATOM 0 HH TYR A 38 6.900 4.266 5.060 1.00 0.00 H new ATOM 529 N LEU A 39 2.274 3.682 -2.157 1.00 0.00 N ATOM 530 CA LEU A 39 1.928 3.156 -3.466 1.00 0.00 C ATOM 531 C LEU A 39 2.336 1.692 -3.534 1.00 0.00 C ATOM 532 O LEU A 39 3.283 1.297 -2.869 1.00 0.00 O ATOM 533 CB LEU A 39 2.627 3.953 -4.567 1.00 0.00 C ATOM 534 CG LEU A 39 2.225 3.566 -5.989 1.00 0.00 C ATOM 535 CD1 LEU A 39 0.718 3.551 -6.116 1.00 0.00 C ATOM 536 CD2 LEU A 39 2.836 4.521 -6.999 1.00 0.00 C ATOM 0 H LEU A 39 3.194 4.119 -2.107 1.00 0.00 H new ATOM 0 HA LEU A 39 0.852 3.244 -3.618 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.416 5.012 -4.420 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.704 3.825 -4.461 1.00 0.00 H new ATOM 0 HG LEU A 39 2.604 2.566 -6.197 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.441 3.274 -7.133 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.301 2.826 -5.417 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.324 4.542 -5.890 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.537 4.227 -8.005 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.488 5.534 -6.799 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.923 4.488 -6.920 1.00 0.00 H new ATOM 548 N LEU A 40 1.621 0.877 -4.311 1.00 0.00 N ATOM 549 CA LEU A 40 1.957 -0.546 -4.404 1.00 0.00 C ATOM 550 C LEU A 40 1.634 -1.118 -5.780 1.00 0.00 C ATOM 551 O LEU A 40 0.578 -0.844 -6.347 1.00 0.00 O ATOM 552 CB LEU A 40 1.212 -1.363 -3.339 1.00 0.00 C ATOM 553 CG LEU A 40 1.405 -0.908 -1.890 1.00 0.00 C ATOM 554 CD1 LEU A 40 0.466 0.230 -1.567 1.00 0.00 C ATOM 555 CD2 LEU A 40 1.182 -2.059 -0.923 1.00 0.00 C ATOM 0 H LEU A 40 0.822 1.168 -4.874 1.00 0.00 H new ATOM 0 HA LEU A 40 3.031 -0.620 -4.236 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.147 -1.337 -3.569 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.530 -2.403 -3.418 1.00 0.00 H new ATOM 0 HG LEU A 40 2.433 -0.562 -1.779 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.615 0.543 -0.533 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.669 1.069 -2.233 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.564 -0.099 -1.702 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.325 -1.708 0.099 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.167 -2.439 -1.037 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.894 -2.856 -1.136 1.00 0.00 H new ATOM 567 N LYS A 41 2.551 -1.934 -6.296 1.00 0.00 N ATOM 568 CA LYS A 41 2.373 -2.579 -7.594 1.00 0.00 C ATOM 569 C LYS A 41 1.541 -3.850 -7.438 1.00 0.00 C ATOM 570 O LYS A 41 2.068 -4.962 -7.511 1.00 0.00 O ATOM 571 CB LYS A 41 3.735 -2.915 -8.210 1.00 0.00 C ATOM 572 CG LYS A 41 3.648 -3.510 -9.609 1.00 0.00 C ATOM 573 CD LYS A 41 3.124 -2.501 -10.620 1.00 0.00 C ATOM 574 CE LYS A 41 4.073 -1.321 -10.771 1.00 0.00 C ATOM 575 NZ LYS A 41 3.582 -0.333 -11.771 1.00 0.00 N ATOM 0 H LYS A 41 3.429 -2.165 -5.831 1.00 0.00 H new ATOM 0 HA LYS A 41 1.848 -1.892 -8.258 1.00 0.00 H new ATOM 0 HB2 LYS A 41 4.339 -2.009 -8.248 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.254 -3.618 -7.558 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.634 -3.856 -9.919 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.994 -4.382 -9.593 1.00 0.00 H new ATOM 0 HD2 LYS A 41 2.990 -2.988 -11.586 1.00 0.00 H new ATOM 0 HD3 LYS A 41 2.144 -2.143 -10.305 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.196 -0.829 -9.806 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.056 -1.683 -11.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.194 0.508 -11.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 3.601 -0.760 -12.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 2.607 -0.056 -11.536 1.00 0.00 H new ATOM 589 N TRP A 42 0.244 -3.681 -7.196 1.00 0.00 N ATOM 590 CA TRP A 42 -0.654 -4.816 -7.001 1.00 0.00 C ATOM 591 C TRP A 42 -0.600 -5.787 -8.177 1.00 0.00 C ATOM 592 O TRP A 42 -0.640 -5.384 -9.339 1.00 0.00 O ATOM 593 CB TRP A 42 -2.084 -4.325 -6.780 1.00 0.00 C ATOM 594 CG TRP A 42 -2.176 -3.295 -5.698 1.00 0.00 C ATOM 595 CD1 TRP A 42 -2.193 -1.938 -5.855 1.00 0.00 C ATOM 596 CD2 TRP A 42 -2.225 -3.537 -4.290 1.00 0.00 C ATOM 597 NE1 TRP A 42 -2.265 -1.322 -4.629 1.00 0.00 N ATOM 598 CE2 TRP A 42 -2.284 -2.284 -3.651 1.00 0.00 C ATOM 599 CE3 TRP A 42 -2.232 -4.694 -3.505 1.00 0.00 C ATOM 600 CZ2 TRP A 42 -2.346 -2.158 -2.267 1.00 0.00 C ATOM 601 CZ3 TRP A 42 -2.294 -4.565 -2.131 1.00 0.00 C ATOM 602 CH2 TRP A 42 -2.351 -3.306 -1.524 1.00 0.00 C ATOM 0 H TRP A 42 -0.209 -2.769 -7.130 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.321 -5.356 -6.114 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -2.468 -3.906 -7.710 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -2.720 -5.173 -6.525 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -2.155 -1.424 -6.804 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.299 -0.315 -4.472 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -2.190 -5.671 -3.964 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -2.389 -1.187 -1.796 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -2.299 -5.452 -1.515 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -2.400 -3.239 -0.447 1.00 0.00 H new ATOM 613 N LYS A 43 -0.496 -7.074 -7.852 1.00 0.00 N ATOM 614 CA LYS A 43 -0.422 -8.130 -8.857 1.00 0.00 C ATOM 615 C LYS A 43 -1.730 -8.270 -9.626 1.00 0.00 C ATOM 616 O LYS A 43 -2.815 -8.136 -9.059 1.00 0.00 O ATOM 617 CB LYS A 43 -0.064 -9.461 -8.192 1.00 0.00 C ATOM 618 CG LYS A 43 -0.025 -10.637 -9.154 1.00 0.00 C ATOM 619 CD LYS A 43 0.245 -11.943 -8.425 1.00 0.00 C ATOM 620 CE LYS A 43 0.239 -13.122 -9.384 1.00 0.00 C ATOM 621 NZ LYS A 43 0.481 -14.413 -8.683 1.00 0.00 N ATOM 0 H LYS A 43 -0.461 -7.412 -6.890 1.00 0.00 H new ATOM 0 HA LYS A 43 0.356 -7.856 -9.569 1.00 0.00 H new ATOM 0 HB2 LYS A 43 0.909 -9.365 -7.710 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.790 -9.670 -7.406 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -0.974 -10.705 -9.686 1.00 0.00 H new ATOM 0 HG3 LYS A 43 0.749 -10.470 -9.903 1.00 0.00 H new ATOM 0 HD2 LYS A 43 1.209 -11.887 -7.920 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -0.511 -12.095 -7.654 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.720 -13.164 -9.900 1.00 0.00 H new ATOM 0 HE3 LYS A 43 1.005 -12.974 -10.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.469 -15.191 -9.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.407 -14.383 -8.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -0.264 -14.568 -7.974 1.00 0.00 H new ATOM 635 N GLY A 44 -1.613 -8.551 -10.921 1.00 0.00 N ATOM 636 CA GLY A 44 -2.782 -8.716 -11.762 1.00 0.00 C ATOM 637 C GLY A 44 -3.393 -7.394 -12.177 1.00 0.00 C ATOM 638 O GLY A 44 -3.725 -7.196 -13.345 1.00 0.00 O ATOM 0 H GLY A 44 -0.722 -8.668 -11.404 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -2.507 -9.280 -12.653 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -3.528 -9.305 -11.229 1.00 0.00 H new ATOM 642 N PHE A 45 -3.543 -6.486 -11.219 1.00 0.00 N ATOM 643 CA PHE A 45 -4.119 -5.179 -11.495 1.00 0.00 C ATOM 644 C PHE A 45 -3.123 -4.287 -12.231 1.00 0.00 C ATOM 645 O PHE A 45 -1.944 -4.232 -11.878 1.00 0.00 O ATOM 646 CB PHE A 45 -4.583 -4.507 -10.198 1.00 0.00 C ATOM 647 CG PHE A 45 -5.670 -5.263 -9.482 1.00 0.00 C ATOM 648 CD1 PHE A 45 -5.433 -6.525 -8.961 1.00 0.00 C ATOM 649 CD2 PHE A 45 -6.929 -4.705 -9.326 1.00 0.00 C ATOM 650 CE1 PHE A 45 -6.432 -7.218 -8.302 1.00 0.00 C ATOM 651 CE2 PHE A 45 -7.932 -5.393 -8.669 1.00 0.00 C ATOM 652 CZ PHE A 45 -7.683 -6.651 -8.157 1.00 0.00 C ATOM 0 H PHE A 45 -3.274 -6.633 -10.246 1.00 0.00 H new ATOM 0 HA PHE A 45 -4.986 -5.324 -12.139 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -3.729 -4.397 -9.530 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -4.941 -3.503 -10.427 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -4.456 -6.973 -9.071 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -7.129 -3.721 -9.723 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -6.234 -8.201 -7.901 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -8.909 -4.947 -8.556 1.00 0.00 H new ATOM 0 HZ PHE A 45 -8.465 -7.191 -7.644 1.00 0.00 H new ATOM 662 N SER A 46 -3.607 -3.594 -13.258 1.00 0.00 N ATOM 663 CA SER A 46 -2.768 -2.703 -14.054 1.00 0.00 C ATOM 664 C SER A 46 -2.079 -1.665 -13.176 1.00 0.00 C ATOM 665 O SER A 46 -2.602 -1.276 -12.131 1.00 0.00 O ATOM 666 CB SER A 46 -3.602 -2.007 -15.129 1.00 0.00 C ATOM 667 OG SER A 46 -4.202 -2.949 -16.002 1.00 0.00 O ATOM 0 H SER A 46 -4.581 -3.633 -13.560 1.00 0.00 H new ATOM 0 HA SER A 46 -1.999 -3.308 -14.535 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.375 -1.401 -14.657 1.00 0.00 H new ATOM 0 HB3 SER A 46 -2.969 -1.328 -15.701 1.00 0.00 H new ATOM 0 HG SER A 46 -4.731 -2.477 -16.679 1.00 0.00 H new ATOM 673 N ASP A 47 -0.899 -1.225 -13.604 1.00 0.00 N ATOM 674 CA ASP A 47 -0.132 -0.234 -12.856 1.00 0.00 C ATOM 675 C ASP A 47 -0.961 1.021 -12.591 1.00 0.00 C ATOM 676 O ASP A 47 -0.894 1.603 -11.509 1.00 0.00 O ATOM 677 CB ASP A 47 1.153 0.126 -13.609 1.00 0.00 C ATOM 678 CG ASP A 47 0.891 0.650 -15.009 1.00 0.00 C ATOM 679 OD1 ASP A 47 0.289 1.736 -15.137 1.00 0.00 O ATOM 680 OD2 ASP A 47 1.289 -0.029 -15.980 1.00 0.00 O ATOM 0 H ASP A 47 -0.453 -1.540 -14.466 1.00 0.00 H new ATOM 0 HA ASP A 47 0.134 -0.672 -11.894 1.00 0.00 H new ATOM 0 HB2 ASP A 47 1.702 0.878 -13.042 1.00 0.00 H new ATOM 0 HB3 ASP A 47 1.791 -0.756 -13.670 1.00 0.00 H new ATOM 685 N GLU A 48 -1.744 1.434 -13.582 1.00 0.00 N ATOM 686 CA GLU A 48 -2.583 2.614 -13.446 1.00 0.00 C ATOM 687 C GLU A 48 -3.614 2.424 -12.337 1.00 0.00 C ATOM 688 O GLU A 48 -4.042 3.386 -11.700 1.00 0.00 O ATOM 689 CB GLU A 48 -3.265 2.933 -14.780 1.00 0.00 C ATOM 690 CG GLU A 48 -4.037 1.769 -15.388 1.00 0.00 C ATOM 691 CD GLU A 48 -5.323 1.454 -14.647 1.00 0.00 C ATOM 692 OE1 GLU A 48 -6.168 2.363 -14.513 1.00 0.00 O ATOM 693 OE2 GLU A 48 -5.487 0.297 -14.207 1.00 0.00 O ATOM 0 H GLU A 48 -1.814 0.968 -14.487 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.952 3.459 -13.170 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.949 3.769 -14.633 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.508 3.262 -15.492 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.271 2.000 -16.427 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -3.402 0.883 -15.393 1.00 0.00 H new ATOM 700 N ASP A 49 -4.009 1.175 -12.116 1.00 0.00 N ATOM 701 CA ASP A 49 -4.991 0.846 -11.090 1.00 0.00 C ATOM 702 C ASP A 49 -4.443 1.092 -9.686 1.00 0.00 C ATOM 703 O ASP A 49 -5.206 1.388 -8.766 1.00 0.00 O ATOM 704 CB ASP A 49 -5.433 -0.611 -11.222 1.00 0.00 C ATOM 705 CG ASP A 49 -6.466 -0.993 -10.181 1.00 0.00 C ATOM 706 OD1 ASP A 49 -7.577 -0.423 -10.212 1.00 0.00 O ATOM 707 OD2 ASP A 49 -6.161 -1.853 -9.330 1.00 0.00 O ATOM 0 H ASP A 49 -3.662 0.370 -12.637 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.850 1.501 -11.239 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.845 -0.775 -12.218 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -4.564 -1.262 -11.125 1.00 0.00 H new ATOM 712 N ASN A 50 -3.125 0.954 -9.523 1.00 0.00 N ATOM 713 CA ASN A 50 -2.488 1.150 -8.220 1.00 0.00 C ATOM 714 C ASN A 50 -3.043 2.382 -7.516 1.00 0.00 C ATOM 715 O ASN A 50 -3.310 3.404 -8.148 1.00 0.00 O ATOM 716 CB ASN A 50 -0.969 1.294 -8.358 1.00 0.00 C ATOM 717 CG ASN A 50 -0.311 0.081 -8.984 1.00 0.00 C ATOM 718 OD1 ASN A 50 -0.625 -1.059 -8.645 1.00 0.00 O ATOM 719 ND2 ASN A 50 0.634 0.327 -9.885 1.00 0.00 N ATOM 0 H ASN A 50 -2.481 0.708 -10.275 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.709 0.265 -7.623 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.747 2.173 -8.963 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.536 1.467 -7.373 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.132 -0.446 -10.326 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.862 1.289 -10.136 1.00 0.00 H new ATOM 726 N THR A 51 -3.210 2.277 -6.202 1.00 0.00 N ATOM 727 CA THR A 51 -3.729 3.383 -5.411 1.00 0.00 C ATOM 728 C THR A 51 -3.041 3.452 -4.054 1.00 0.00 C ATOM 729 O THR A 51 -2.917 2.446 -3.355 1.00 0.00 O ATOM 730 CB THR A 51 -5.252 3.265 -5.201 1.00 0.00 C ATOM 731 OG1 THR A 51 -5.727 4.371 -4.423 1.00 0.00 O ATOM 732 CG2 THR A 51 -5.610 1.961 -4.502 1.00 0.00 C ATOM 0 H THR A 51 -2.993 1.438 -5.664 1.00 0.00 H new ATOM 0 HA THR A 51 -3.522 4.296 -5.969 1.00 0.00 H new ATOM 0 HB THR A 51 -5.729 3.275 -6.181 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.695 4.289 -4.296 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.690 1.905 -4.367 1.00 0.00 H new ATOM 0 HG22 THR A 51 -5.276 1.119 -5.109 1.00 0.00 H new ATOM 0 HG23 THR A 51 -5.120 1.924 -3.529 1.00 0.00 H new ATOM 740 N TRP A 52 -2.592 4.646 -3.689 1.00 0.00 N ATOM 741 CA TRP A 52 -1.916 4.850 -2.420 1.00 0.00 C ATOM 742 C TRP A 52 -2.894 4.634 -1.275 1.00 0.00 C ATOM 743 O TRP A 52 -4.066 4.996 -1.372 1.00 0.00 O ATOM 744 CB TRP A 52 -1.304 6.250 -2.363 1.00 0.00 C ATOM 745 CG TRP A 52 -0.448 6.569 -3.554 1.00 0.00 C ATOM 746 CD1 TRP A 52 -0.841 6.633 -4.862 1.00 0.00 C ATOM 747 CD2 TRP A 52 0.951 6.852 -3.543 1.00 0.00 C ATOM 748 NE1 TRP A 52 0.234 6.940 -5.662 1.00 0.00 N ATOM 749 CE2 TRP A 52 1.343 7.083 -4.874 1.00 0.00 C ATOM 750 CE3 TRP A 52 1.909 6.934 -2.536 1.00 0.00 C ATOM 751 CZ2 TRP A 52 2.655 7.391 -5.220 1.00 0.00 C ATOM 752 CZ3 TRP A 52 3.209 7.239 -2.878 1.00 0.00 C ATOM 753 CH2 TRP A 52 3.573 7.465 -4.211 1.00 0.00 C ATOM 0 H TRP A 52 -2.685 5.488 -4.257 1.00 0.00 H new ATOM 0 HA TRP A 52 -1.107 4.126 -2.324 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.104 6.987 -2.291 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.704 6.341 -1.457 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.848 6.467 -5.215 1.00 0.00 H new ATOM 0 HE1 TRP A 52 0.209 7.044 -6.676 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.638 6.762 -1.505 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 2.937 7.565 -6.248 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 3.960 7.305 -2.104 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.600 7.703 -4.446 1.00 0.00 H new ATOM 764 N GLU A 53 -2.421 4.008 -0.204 1.00 0.00 N ATOM 765 CA GLU A 53 -3.277 3.711 0.936 1.00 0.00 C ATOM 766 C GLU A 53 -2.550 3.889 2.268 1.00 0.00 C ATOM 767 O GLU A 53 -1.371 3.562 2.393 1.00 0.00 O ATOM 768 CB GLU A 53 -3.806 2.285 0.803 1.00 0.00 C ATOM 769 CG GLU A 53 -2.760 1.299 0.319 1.00 0.00 C ATOM 770 CD GLU A 53 -3.364 -0.033 -0.074 1.00 0.00 C ATOM 771 OE1 GLU A 53 -4.218 -0.050 -0.985 1.00 0.00 O ATOM 772 OE2 GLU A 53 -2.982 -1.060 0.523 1.00 0.00 O ATOM 0 H GLU A 53 -1.455 3.698 -0.102 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.105 4.420 0.934 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.187 1.955 1.769 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.648 2.280 0.110 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.233 1.723 -0.536 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.020 1.143 1.104 1.00 0.00 H new ATOM 779 N PRO A 54 -3.261 4.419 3.285 1.00 0.00 N ATOM 780 CA PRO A 54 -2.699 4.654 4.620 1.00 0.00 C ATOM 781 C PRO A 54 -2.074 3.401 5.223 1.00 0.00 C ATOM 782 O PRO A 54 -2.607 2.299 5.094 1.00 0.00 O ATOM 783 CB PRO A 54 -3.904 5.105 5.459 1.00 0.00 C ATOM 784 CG PRO A 54 -5.107 4.764 4.646 1.00 0.00 C ATOM 785 CD PRO A 54 -4.669 4.835 3.213 1.00 0.00 C ATOM 0 HA PRO A 54 -1.893 5.387 4.586 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -3.924 4.595 6.422 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -3.860 6.174 5.665 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -5.476 3.768 4.893 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -5.921 5.463 4.841 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -5.255 4.172 2.577 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -4.774 5.841 2.807 1.00 0.00 H new ATOM 793 N GLU A 55 -0.935 3.590 5.878 1.00 0.00 N ATOM 794 CA GLU A 55 -0.203 2.497 6.508 1.00 0.00 C ATOM 795 C GLU A 55 -1.050 1.771 7.555 1.00 0.00 C ATOM 796 O GLU A 55 -0.803 0.603 7.859 1.00 0.00 O ATOM 797 CB GLU A 55 1.079 3.040 7.147 1.00 0.00 C ATOM 798 CG GLU A 55 1.911 1.984 7.853 1.00 0.00 C ATOM 799 CD GLU A 55 3.188 2.548 8.445 1.00 0.00 C ATOM 800 OE1 GLU A 55 4.014 3.081 7.676 1.00 0.00 O ATOM 801 OE2 GLU A 55 3.360 2.458 9.679 1.00 0.00 O ATOM 0 H GLU A 55 -0.493 4.503 5.988 1.00 0.00 H new ATOM 0 HA GLU A 55 0.049 1.771 5.735 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.687 3.511 6.374 1.00 0.00 H new ATOM 0 HB3 GLU A 55 0.815 3.818 7.863 1.00 0.00 H new ATOM 0 HG2 GLU A 55 1.317 1.529 8.646 1.00 0.00 H new ATOM 0 HG3 GLU A 55 2.161 1.192 7.147 1.00 0.00 H new ATOM 808 N GLU A 56 -2.041 2.464 8.108 1.00 0.00 N ATOM 809 CA GLU A 56 -2.910 1.891 9.116 1.00 0.00 C ATOM 810 C GLU A 56 -3.619 0.634 8.606 1.00 0.00 C ATOM 811 O GLU A 56 -3.585 -0.412 9.254 1.00 0.00 O ATOM 812 CB GLU A 56 -3.924 2.949 9.545 1.00 0.00 C ATOM 813 CG GLU A 56 -5.159 2.382 10.199 1.00 0.00 C ATOM 814 CD GLU A 56 -4.878 1.722 11.538 1.00 0.00 C ATOM 815 OE1 GLU A 56 -3.709 1.737 11.977 1.00 0.00 O ATOM 816 OE2 GLU A 56 -5.830 1.193 12.149 1.00 0.00 O ATOM 0 H GLU A 56 -2.259 3.431 7.868 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.307 1.586 9.971 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -3.443 3.640 10.237 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.221 3.529 8.671 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -5.887 3.181 10.341 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -5.614 1.652 9.530 1.00 0.00 H new ATOM 823 N ASN A 57 -4.260 0.744 7.446 1.00 0.00 N ATOM 824 CA ASN A 57 -4.977 -0.384 6.855 1.00 0.00 C ATOM 825 C ASN A 57 -4.018 -1.465 6.371 1.00 0.00 C ATOM 826 O ASN A 57 -4.337 -2.655 6.412 1.00 0.00 O ATOM 827 CB ASN A 57 -5.840 0.086 5.682 1.00 0.00 C ATOM 828 CG ASN A 57 -6.935 1.044 6.110 1.00 0.00 C ATOM 829 OD1 ASN A 57 -7.787 0.705 6.929 1.00 0.00 O ATOM 830 ND2 ASN A 57 -6.916 2.249 5.551 1.00 0.00 N ATOM 0 H ASN A 57 -4.298 1.602 6.896 1.00 0.00 H new ATOM 0 HA ASN A 57 -5.613 -0.807 7.633 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -5.206 0.573 4.941 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -6.290 -0.780 5.197 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -7.628 2.937 5.797 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -6.189 2.487 4.876 1.00 0.00 H new ATOM 837 N LEU A 58 -2.856 -1.043 5.885 1.00 0.00 N ATOM 838 CA LEU A 58 -1.861 -1.971 5.358 1.00 0.00 C ATOM 839 C LEU A 58 -1.503 -3.052 6.371 1.00 0.00 C ATOM 840 O LEU A 58 -1.115 -2.759 7.502 1.00 0.00 O ATOM 841 CB LEU A 58 -0.606 -1.207 4.925 1.00 0.00 C ATOM 842 CG LEU A 58 -0.876 0.067 4.116 1.00 0.00 C ATOM 843 CD1 LEU A 58 0.378 0.535 3.399 1.00 0.00 C ATOM 844 CD2 LEU A 58 -2.002 -0.153 3.121 1.00 0.00 C ATOM 0 H LEU A 58 -2.579 -0.062 5.845 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.296 -2.468 4.491 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.034 -0.941 5.814 1.00 0.00 H new ATOM 0 HB3 LEU A 58 0.020 -1.872 4.330 1.00 0.00 H new ATOM 0 HG LEU A 58 -1.180 0.846 4.816 1.00 0.00 H new ATOM 0 HD11 LEU A 58 0.157 1.440 2.833 1.00 0.00 H new ATOM 0 HD12 LEU A 58 1.158 0.746 4.130 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.720 -0.244 2.718 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -2.175 0.765 2.559 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -1.729 -0.954 2.434 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.911 -0.428 3.655 1.00 0.00 H new ATOM 856 N ASP A 59 -1.638 -4.303 5.944 1.00 0.00 N ATOM 857 CA ASP A 59 -1.333 -5.448 6.792 1.00 0.00 C ATOM 858 C ASP A 59 -0.039 -6.115 6.335 1.00 0.00 C ATOM 859 O ASP A 59 0.039 -7.340 6.232 1.00 0.00 O ATOM 860 CB ASP A 59 -2.484 -6.455 6.744 1.00 0.00 C ATOM 861 CG ASP A 59 -2.363 -7.529 7.809 1.00 0.00 C ATOM 862 OD1 ASP A 59 -2.359 -7.178 9.007 1.00 0.00 O ATOM 863 OD2 ASP A 59 -2.273 -8.720 7.443 1.00 0.00 O ATOM 0 H ASP A 59 -1.959 -4.550 5.008 1.00 0.00 H new ATOM 0 HA ASP A 59 -1.206 -5.100 7.817 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -3.429 -5.927 6.871 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -2.511 -6.925 5.761 1.00 0.00 H new ATOM 868 N CYS A 60 0.972 -5.299 6.052 1.00 0.00 N ATOM 869 CA CYS A 60 2.258 -5.812 5.594 1.00 0.00 C ATOM 870 C CYS A 60 3.352 -4.751 5.711 1.00 0.00 C ATOM 871 O CYS A 60 3.965 -4.368 4.714 1.00 0.00 O ATOM 872 CB CYS A 60 2.145 -6.291 4.144 1.00 0.00 C ATOM 873 SG CYS A 60 1.575 -5.021 2.991 1.00 0.00 S ATOM 0 H CYS A 60 0.926 -4.283 6.132 1.00 0.00 H new ATOM 0 HA CYS A 60 2.533 -6.652 6.232 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.119 -6.654 3.816 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.459 -7.137 4.104 1.00 0.00 H new ATOM 0 HG CYS A 60 2.289 -3.945 3.142 1.00 0.00 H new ATOM 879 N PRO A 61 3.621 -4.266 6.939 1.00 0.00 N ATOM 880 CA PRO A 61 4.655 -3.254 7.180 1.00 0.00 C ATOM 881 C PRO A 61 6.010 -3.685 6.632 1.00 0.00 C ATOM 882 O PRO A 61 6.865 -2.851 6.337 1.00 0.00 O ATOM 883 CB PRO A 61 4.707 -3.129 8.710 1.00 0.00 C ATOM 884 CG PRO A 61 3.975 -4.321 9.232 1.00 0.00 C ATOM 885 CD PRO A 61 2.956 -4.668 8.187 1.00 0.00 C ATOM 0 HA PRO A 61 4.425 -2.313 6.681 1.00 0.00 H new ATOM 0 HB2 PRO A 61 5.736 -3.113 9.068 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.239 -2.203 9.044 1.00 0.00 H new ATOM 0 HG2 PRO A 61 4.657 -5.154 9.404 1.00 0.00 H new ATOM 0 HG3 PRO A 61 3.496 -4.099 10.186 1.00 0.00 H new ATOM 0 HD2 PRO A 61 2.716 -5.731 8.193 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.021 -4.129 8.339 1.00 0.00 H new ATOM 893 N ASP A 62 6.195 -4.996 6.502 1.00 0.00 N ATOM 894 CA ASP A 62 7.441 -5.553 5.992 1.00 0.00 C ATOM 895 C ASP A 62 7.820 -4.922 4.655 1.00 0.00 C ATOM 896 O ASP A 62 8.994 -4.664 4.396 1.00 0.00 O ATOM 897 CB ASP A 62 7.322 -7.070 5.837 1.00 0.00 C ATOM 898 CG ASP A 62 7.007 -7.763 7.148 1.00 0.00 C ATOM 899 OD1 ASP A 62 5.948 -7.464 7.738 1.00 0.00 O ATOM 900 OD2 ASP A 62 7.820 -8.605 7.585 1.00 0.00 O ATOM 0 H ASP A 62 5.492 -5.694 6.745 1.00 0.00 H new ATOM 0 HA ASP A 62 8.227 -5.328 6.712 1.00 0.00 H new ATOM 0 HB2 ASP A 62 6.541 -7.298 5.112 1.00 0.00 H new ATOM 0 HB3 ASP A 62 8.255 -7.466 5.435 1.00 0.00 H new ATOM 905 N LEU A 63 6.822 -4.672 3.809 1.00 0.00 N ATOM 906 CA LEU A 63 7.067 -4.067 2.505 1.00 0.00 C ATOM 907 C LEU A 63 7.563 -2.639 2.666 1.00 0.00 C ATOM 908 O LEU A 63 8.530 -2.231 2.025 1.00 0.00 O ATOM 909 CB LEU A 63 5.795 -4.064 1.661 1.00 0.00 C ATOM 910 CG LEU A 63 5.096 -5.412 1.501 1.00 0.00 C ATOM 911 CD1 LEU A 63 3.907 -5.264 0.581 1.00 0.00 C ATOM 912 CD2 LEU A 63 6.046 -6.468 0.959 1.00 0.00 C ATOM 0 H LEU A 63 5.842 -4.878 4.003 1.00 0.00 H new ATOM 0 HA LEU A 63 7.829 -4.661 2.000 1.00 0.00 H new ATOM 0 HB2 LEU A 63 5.090 -3.362 2.105 1.00 0.00 H new ATOM 0 HB3 LEU A 63 6.041 -3.685 0.669 1.00 0.00 H new ATOM 0 HG LEU A 63 4.758 -5.739 2.484 1.00 0.00 H new ATOM 0 HD11 LEU A 63 3.411 -6.228 0.469 1.00 0.00 H new ATOM 0 HD12 LEU A 63 3.207 -4.543 1.004 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.243 -4.914 -0.395 1.00 0.00 H new ATOM 0 HD21 LEU A 63 5.517 -7.416 0.857 1.00 0.00 H new ATOM 0 HD22 LEU A 63 6.420 -6.155 -0.016 1.00 0.00 H new ATOM 0 HD23 LEU A 63 6.883 -6.592 1.646 1.00 0.00 H new ATOM 924 N ILE A 64 6.888 -1.883 3.528 1.00 0.00 N ATOM 925 CA ILE A 64 7.253 -0.496 3.783 1.00 0.00 C ATOM 926 C ILE A 64 8.708 -0.399 4.214 1.00 0.00 C ATOM 927 O ILE A 64 9.471 0.410 3.685 1.00 0.00 O ATOM 928 CB ILE A 64 6.353 0.123 4.869 1.00 0.00 C ATOM 929 CG1 ILE A 64 4.894 0.125 4.403 1.00 0.00 C ATOM 930 CG2 ILE A 64 6.818 1.533 5.205 1.00 0.00 C ATOM 931 CD1 ILE A 64 3.917 0.608 5.453 1.00 0.00 C ATOM 0 H ILE A 64 6.083 -2.211 4.062 1.00 0.00 H new ATOM 0 HA ILE A 64 7.114 0.059 2.855 1.00 0.00 H new ATOM 0 HB ILE A 64 6.425 -0.480 5.774 1.00 0.00 H new ATOM 0 HG12 ILE A 64 4.806 0.758 3.520 1.00 0.00 H new ATOM 0 HG13 ILE A 64 4.618 -0.885 4.101 1.00 0.00 H new ATOM 0 HG21 ILE A 64 6.171 1.956 5.974 1.00 0.00 H new ATOM 0 HG22 ILE A 64 7.844 1.500 5.572 1.00 0.00 H new ATOM 0 HG23 ILE A 64 6.772 2.154 4.310 1.00 0.00 H new ATOM 0 HD11 ILE A 64 2.905 0.581 5.049 1.00 0.00 H new ATOM 0 HD12 ILE A 64 3.975 -0.038 6.329 1.00 0.00 H new ATOM 0 HD13 ILE A 64 4.166 1.630 5.739 1.00 0.00 H new ATOM 943 N ALA A 65 9.090 -1.244 5.163 1.00 0.00 N ATOM 944 CA ALA A 65 10.459 -1.271 5.650 1.00 0.00 C ATOM 945 C ALA A 65 11.395 -1.738 4.544 1.00 0.00 C ATOM 946 O ALA A 65 12.497 -1.216 4.384 1.00 0.00 O ATOM 947 CB ALA A 65 10.572 -2.178 6.867 1.00 0.00 C ATOM 0 H ALA A 65 8.469 -1.919 5.610 1.00 0.00 H new ATOM 0 HA ALA A 65 10.747 -0.263 5.949 1.00 0.00 H new ATOM 0 HB1 ALA A 65 11.603 -2.187 7.219 1.00 0.00 H new ATOM 0 HB2 ALA A 65 9.921 -1.807 7.659 1.00 0.00 H new ATOM 0 HB3 ALA A 65 10.272 -3.190 6.595 1.00 0.00 H new ATOM 953 N GLU A 66 10.935 -2.723 3.777 1.00 0.00 N ATOM 954 CA GLU A 66 11.714 -3.271 2.672 1.00 0.00 C ATOM 955 C GLU A 66 12.059 -2.179 1.662 1.00 0.00 C ATOM 956 O GLU A 66 13.183 -2.107 1.165 1.00 0.00 O ATOM 957 CB GLU A 66 10.930 -4.395 1.981 1.00 0.00 C ATOM 958 CG GLU A 66 11.721 -5.110 0.897 1.00 0.00 C ATOM 959 CD GLU A 66 12.922 -5.864 1.438 1.00 0.00 C ATOM 960 OE1 GLU A 66 13.112 -5.878 2.673 1.00 0.00 O ATOM 961 OE2 GLU A 66 13.671 -6.446 0.626 1.00 0.00 O ATOM 0 H GLU A 66 10.022 -3.159 3.902 1.00 0.00 H new ATOM 0 HA GLU A 66 12.642 -3.677 3.074 1.00 0.00 H new ATOM 0 HB2 GLU A 66 10.617 -5.122 2.730 1.00 0.00 H new ATOM 0 HB3 GLU A 66 10.023 -3.978 1.543 1.00 0.00 H new ATOM 0 HG2 GLU A 66 11.065 -5.808 0.377 1.00 0.00 H new ATOM 0 HG3 GLU A 66 12.058 -4.381 0.161 1.00 0.00 H new ATOM 968 N PHE A 67 11.078 -1.332 1.370 1.00 0.00 N ATOM 969 CA PHE A 67 11.250 -0.233 0.428 1.00 0.00 C ATOM 970 C PHE A 67 12.285 0.773 0.927 1.00 0.00 C ATOM 971 O PHE A 67 13.141 1.225 0.167 1.00 0.00 O ATOM 972 CB PHE A 67 9.898 0.450 0.219 1.00 0.00 C ATOM 973 CG PHE A 67 9.967 1.820 -0.395 1.00 0.00 C ATOM 974 CD1 PHE A 67 10.478 2.011 -1.669 1.00 0.00 C ATOM 975 CD2 PHE A 67 9.511 2.918 0.314 1.00 0.00 C ATOM 976 CE1 PHE A 67 10.530 3.277 -2.224 1.00 0.00 C ATOM 977 CE2 PHE A 67 9.560 4.183 -0.231 1.00 0.00 C ATOM 978 CZ PHE A 67 10.071 4.365 -1.504 1.00 0.00 C ATOM 0 H PHE A 67 10.145 -1.388 1.778 1.00 0.00 H new ATOM 0 HA PHE A 67 11.617 -0.631 -0.518 1.00 0.00 H new ATOM 0 HB2 PHE A 67 9.281 -0.186 -0.416 1.00 0.00 H new ATOM 0 HB3 PHE A 67 9.393 0.525 1.182 1.00 0.00 H new ATOM 0 HD1 PHE A 67 10.839 1.164 -2.233 1.00 0.00 H new ATOM 0 HD2 PHE A 67 9.111 2.782 1.308 1.00 0.00 H new ATOM 0 HE1 PHE A 67 10.928 3.416 -3.218 1.00 0.00 H new ATOM 0 HE2 PHE A 67 9.200 5.030 0.334 1.00 0.00 H new ATOM 0 HZ PHE A 67 10.111 5.355 -1.934 1.00 0.00 H new ATOM 988 N LEU A 68 12.191 1.127 2.204 1.00 0.00 N ATOM 989 CA LEU A 68 13.106 2.088 2.803 1.00 0.00 C ATOM 990 C LEU A 68 14.539 1.559 2.835 1.00 0.00 C ATOM 991 O LEU A 68 15.484 2.306 2.595 1.00 0.00 O ATOM 992 CB LEU A 68 12.636 2.438 4.214 1.00 0.00 C ATOM 993 CG LEU A 68 11.200 2.958 4.295 1.00 0.00 C ATOM 994 CD1 LEU A 68 10.814 3.241 5.736 1.00 0.00 C ATOM 995 CD2 LEU A 68 11.034 4.207 3.441 1.00 0.00 C ATOM 0 H LEU A 68 11.487 0.761 2.845 1.00 0.00 H new ATOM 0 HA LEU A 68 13.104 2.987 2.187 1.00 0.00 H new ATOM 0 HB2 LEU A 68 12.724 1.552 4.843 1.00 0.00 H new ATOM 0 HB3 LEU A 68 13.305 3.191 4.630 1.00 0.00 H new ATOM 0 HG LEU A 68 10.534 2.187 3.908 1.00 0.00 H new ATOM 0 HD11 LEU A 68 9.789 3.610 5.772 1.00 0.00 H new ATOM 0 HD12 LEU A 68 10.890 2.324 6.320 1.00 0.00 H new ATOM 0 HD13 LEU A 68 11.485 3.993 6.152 1.00 0.00 H new ATOM 0 HD21 LEU A 68 10.006 4.562 3.512 1.00 0.00 H new ATOM 0 HD22 LEU A 68 11.711 4.984 3.797 1.00 0.00 H new ATOM 0 HD23 LEU A 68 11.266 3.971 2.402 1.00 0.00 H new ATOM 1007 N GLN A 69 14.693 0.272 3.135 1.00 0.00 N ATOM 1008 CA GLN A 69 16.016 -0.348 3.199 1.00 0.00 C ATOM 1009 C GLN A 69 16.798 -0.120 1.909 1.00 0.00 C ATOM 1010 O GLN A 69 18.017 0.053 1.937 1.00 0.00 O ATOM 1011 CB GLN A 69 15.894 -1.848 3.474 1.00 0.00 C ATOM 1012 CG GLN A 69 15.318 -2.172 4.842 1.00 0.00 C ATOM 1013 CD GLN A 69 16.161 -1.623 5.976 1.00 0.00 C ATOM 1014 OE1 GLN A 69 17.328 -1.985 6.129 1.00 0.00 O ATOM 1015 NE2 GLN A 69 15.572 -0.743 6.778 1.00 0.00 N ATOM 0 H GLN A 69 13.920 -0.362 3.338 1.00 0.00 H new ATOM 0 HA GLN A 69 16.561 0.122 4.018 1.00 0.00 H new ATOM 0 HB2 GLN A 69 15.263 -2.299 2.708 1.00 0.00 H new ATOM 0 HB3 GLN A 69 16.879 -2.306 3.386 1.00 0.00 H new ATOM 0 HG2 GLN A 69 14.310 -1.764 4.913 1.00 0.00 H new ATOM 0 HG3 GLN A 69 15.232 -3.253 4.949 1.00 0.00 H new ATOM 0 HE21 GLN A 69 14.603 -0.472 6.613 1.00 0.00 H new ATOM 0 HE22 GLN A 69 16.089 -0.338 7.558 1.00 0.00 H new ATOM 1024 N SER A 70 16.093 -0.127 0.780 1.00 0.00 N ATOM 1025 CA SER A 70 16.731 0.076 -0.517 1.00 0.00 C ATOM 1026 C SER A 70 17.519 1.382 -0.538 1.00 0.00 C ATOM 1027 O SER A 70 18.695 1.401 -0.899 1.00 0.00 O ATOM 1028 CB SER A 70 15.681 0.081 -1.630 1.00 0.00 C ATOM 1029 OG SER A 70 14.986 -1.153 -1.682 1.00 0.00 O ATOM 0 H SER A 70 15.084 -0.270 0.737 1.00 0.00 H new ATOM 0 HA SER A 70 17.425 -0.748 -0.686 1.00 0.00 H new ATOM 0 HB2 SER A 70 14.974 0.893 -1.463 1.00 0.00 H new ATOM 0 HB3 SER A 70 16.164 0.271 -2.589 1.00 0.00 H new ATOM 0 HG SER A 70 14.320 -1.123 -2.400 1.00 0.00 H new ATOM 1035 N GLN A 71 16.864 2.472 -0.146 1.00 0.00 N ATOM 1036 CA GLN A 71 17.509 3.781 -0.117 1.00 0.00 C ATOM 1037 C GLN A 71 18.436 3.903 1.087 1.00 0.00 C ATOM 1038 O GLN A 71 19.618 4.217 0.943 1.00 0.00 O ATOM 1039 CB GLN A 71 16.457 4.888 -0.085 1.00 0.00 C ATOM 1040 CG GLN A 71 15.570 4.911 -1.319 1.00 0.00 C ATOM 1041 CD GLN A 71 14.530 6.010 -1.269 1.00 0.00 C ATOM 1042 OE1 GLN A 71 14.861 7.194 -1.192 1.00 0.00 O ATOM 1043 NE2 GLN A 71 13.262 5.623 -1.311 1.00 0.00 N ATOM 0 H GLN A 71 15.889 2.475 0.155 1.00 0.00 H new ATOM 0 HA GLN A 71 18.107 3.886 -1.022 1.00 0.00 H new ATOM 0 HB2 GLN A 71 15.833 4.761 0.800 1.00 0.00 H new ATOM 0 HB3 GLN A 71 16.957 5.852 0.013 1.00 0.00 H new ATOM 0 HG2 GLN A 71 16.191 5.043 -2.205 1.00 0.00 H new ATOM 0 HG3 GLN A 71 15.070 3.948 -1.421 1.00 0.00 H new ATOM 0 HE21 GLN A 71 13.033 4.631 -1.375 1.00 0.00 H new ATOM 0 HE22 GLN A 71 12.516 6.317 -1.280 1.00 0.00 H new ATOM 1270 N GLN B 5 2.359 -11.050 1.061 1.00 0.00 N ATOM 1271 CA GLN B 5 2.021 -9.828 1.776 1.00 0.00 C ATOM 1272 C GLN B 5 0.692 -9.271 1.286 1.00 0.00 C ATOM 1273 O GLN B 5 0.425 -9.247 0.085 1.00 0.00 O ATOM 1274 CB GLN B 5 3.124 -8.785 1.594 1.00 0.00 C ATOM 1275 CG GLN B 5 4.487 -9.254 2.079 1.00 0.00 C ATOM 1276 CD GLN B 5 4.510 -9.563 3.564 1.00 0.00 C ATOM 1277 OE1 GLN B 5 3.800 -10.448 4.040 1.00 0.00 O ATOM 1278 NE2 GLN B 5 5.332 -8.831 4.306 1.00 0.00 N ATOM 0 HA GLN B 5 1.930 -10.065 2.836 1.00 0.00 H new ATOM 0 HB2 GLN B 5 3.193 -8.521 0.539 1.00 0.00 H new ATOM 0 HB3 GLN B 5 2.848 -7.878 2.132 1.00 0.00 H new ATOM 0 HG2 GLN B 5 4.778 -10.145 1.523 1.00 0.00 H new ATOM 0 HG3 GLN B 5 5.229 -8.486 1.861 1.00 0.00 H new ATOM 0 HE21 GLN B 5 5.904 -8.107 3.871 1.00 0.00 H new ATOM 0 HE22 GLN B 5 5.392 -8.993 5.311 1.00 0.00 H new ATOM 1287 N THR B 6 -0.139 -8.822 2.219 1.00 0.00 N ATOM 1288 CA THR B 6 -1.439 -8.266 1.871 1.00 0.00 C ATOM 1289 C THR B 6 -1.740 -7.031 2.706 1.00 0.00 C ATOM 1290 O THR B 6 -1.768 -7.093 3.934 1.00 0.00 O ATOM 1291 CB THR B 6 -2.566 -9.295 2.084 1.00 0.00 C ATOM 1292 OG1 THR B 6 -2.738 -9.550 3.484 1.00 0.00 O ATOM 1293 CG2 THR B 6 -2.252 -10.597 1.371 1.00 0.00 C ATOM 0 H THR B 6 0.064 -8.832 3.219 1.00 0.00 H new ATOM 0 HA THR B 6 -1.397 -7.995 0.816 1.00 0.00 H new ATOM 0 HB THR B 6 -3.485 -8.881 1.670 1.00 0.00 H new ATOM 0 HG1 THR B 6 -2.289 -8.850 4.002 1.00 0.00 H new ATOM 0 HG21 THR B 6 -3.062 -11.307 1.536 1.00 0.00 H new ATOM 0 HG22 THR B 6 -2.146 -10.410 0.302 1.00 0.00 H new ATOM 0 HG23 THR B 6 -1.322 -11.010 1.761 1.00 0.00 H new ATOM 1301 N ALA B 7 -1.966 -5.910 2.035 1.00 0.00 N ATOM 1302 CA ALA B 7 -2.269 -4.663 2.720 1.00 0.00 C ATOM 1303 C ALA B 7 -3.774 -4.490 2.899 1.00 0.00 C ATOM 1304 O ALA B 7 -4.221 -3.665 3.695 1.00 0.00 O ATOM 1305 CB ALA B 7 -1.671 -3.482 1.973 1.00 0.00 C ATOM 0 H ALA B 7 -1.945 -5.839 1.018 1.00 0.00 H new ATOM 0 HA ALA B 7 -1.817 -4.702 3.711 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -1.909 -2.559 2.502 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -0.589 -3.598 1.915 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -2.086 -3.441 0.966 1.00 0.00 H new ATOM 1311 N ARG B 8 -4.544 -5.283 2.148 1.00 0.00 N ATOM 1312 CA ARG B 8 -6.008 -5.244 2.210 1.00 0.00 C ATOM 1313 C ARG B 8 -6.571 -3.989 1.543 1.00 0.00 C ATOM 1314 O ARG B 8 -7.766 -3.921 1.250 1.00 0.00 O ATOM 1315 CB ARG B 8 -6.489 -5.322 3.662 1.00 0.00 C ATOM 1316 CG ARG B 8 -7.994 -5.494 3.797 1.00 0.00 C ATOM 1317 CD ARG B 8 -8.433 -5.428 5.253 1.00 0.00 C ATOM 1318 NE ARG B 8 -7.757 -6.421 6.084 1.00 0.00 N ATOM 1319 CZ ARG B 8 -7.899 -7.736 5.937 1.00 0.00 C ATOM 1320 NH1 ARG B 8 -8.686 -8.220 4.986 1.00 0.00 N ATOM 1321 NH2 ARG B 8 -7.248 -8.568 6.740 1.00 0.00 N ATOM 0 H ARG B 8 -4.174 -5.965 1.485 1.00 0.00 H new ATOM 0 HA ARG B 8 -6.377 -6.111 1.662 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -5.991 -6.156 4.157 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -6.187 -4.415 4.185 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -8.503 -4.717 3.227 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -8.292 -6.451 3.369 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.231 -4.431 5.646 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.511 -5.582 5.312 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.138 -6.086 6.822 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -9.185 -7.584 4.364 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -8.792 -9.228 4.876 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -6.639 -8.200 7.470 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -7.357 -9.576 6.627 1.00 0.00 H new