USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 368 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 13 CYS SG : rot 78:sc= -0.399! USER MOD Set 1.2: A 31 ASN : amide:sc= 0.119 K(o=0.8,f=-2) USER MOD Set 1.3: A 38 TYR OH : rot 180:sc= 1.08 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -1.25 K(o=-1.2,f=-0.015) USER MOD Single : A 35 ASN : amide:sc= -0.163 K(o=-0.16,f=-1.2) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 162 N LEU A 11 -8.545 -1.176 7.518 1.00 0.00 N ATOM 163 CA LEU A 11 -8.073 -2.138 6.537 1.00 0.00 C ATOM 164 C LEU A 11 -7.183 -3.169 7.215 1.00 0.00 C ATOM 165 O LEU A 11 -6.111 -2.840 7.729 1.00 0.00 O ATOM 166 CB LEU A 11 -7.322 -1.428 5.412 1.00 0.00 C ATOM 167 CG LEU A 11 -8.153 -0.409 4.623 1.00 0.00 C ATOM 168 CD1 LEU A 11 -7.298 0.264 3.564 1.00 0.00 C ATOM 169 CD2 LEU A 11 -9.365 -1.078 3.986 1.00 0.00 C ATOM 0 HA LEU A 11 -8.930 -2.650 6.099 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.457 -0.918 5.837 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.941 -2.178 4.719 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.510 0.353 5.316 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.902 0.984 3.012 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.465 0.779 4.042 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.912 -0.488 2.876 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.940 -0.337 3.431 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.032 -1.862 3.306 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.991 -1.514 4.765 1.00 0.00 H new ATOM 181 N ALA A 12 -7.640 -4.410 7.239 1.00 0.00 N ATOM 182 CA ALA A 12 -6.912 -5.469 7.918 1.00 0.00 C ATOM 183 C ALA A 12 -6.524 -6.579 6.952 1.00 0.00 C ATOM 184 O ALA A 12 -7.203 -6.817 5.953 1.00 0.00 O ATOM 185 CB ALA A 12 -7.744 -6.029 9.066 1.00 0.00 C ATOM 0 H ALA A 12 -8.510 -4.708 6.797 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.994 -5.042 8.322 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.187 -6.821 9.566 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.963 -5.234 9.779 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -8.678 -6.433 8.675 1.00 0.00 H new ATOM 191 N CYS A 13 -5.419 -7.240 7.257 1.00 0.00 N ATOM 192 CA CYS A 13 -4.952 -8.377 6.478 1.00 0.00 C ATOM 193 C CYS A 13 -5.942 -9.533 6.581 1.00 0.00 C ATOM 194 O CYS A 13 -6.280 -9.962 7.679 1.00 0.00 O ATOM 195 CB CYS A 13 -3.574 -8.817 6.982 1.00 0.00 C ATOM 196 SG CYS A 13 -2.981 -10.376 6.284 1.00 0.00 S ATOM 0 H CYS A 13 -4.821 -7.005 8.049 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.873 -8.081 5.432 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.851 -8.034 6.754 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.611 -8.911 8.067 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.541 -10.172 5.078 1.00 0.00 H new ATOM 202 N PRO A 14 -6.413 -10.061 5.439 1.00 0.00 N ATOM 203 CA PRO A 14 -7.416 -11.139 5.412 1.00 0.00 C ATOM 204 C PRO A 14 -6.906 -12.434 6.043 1.00 0.00 C ATOM 205 O PRO A 14 -7.687 -13.329 6.367 1.00 0.00 O ATOM 206 CB PRO A 14 -7.690 -11.358 3.917 1.00 0.00 C ATOM 207 CG PRO A 14 -7.143 -10.151 3.228 1.00 0.00 C ATOM 208 CD PRO A 14 -6.016 -9.651 4.084 1.00 0.00 C ATOM 0 HA PRO A 14 -8.301 -10.866 5.986 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.206 -12.267 3.559 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.757 -11.468 3.726 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -6.790 -10.401 2.228 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.912 -9.387 3.113 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.063 -10.093 3.793 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.902 -8.570 4.008 1.00 0.00 H new ATOM 216 N LYS A 15 -5.597 -12.524 6.221 1.00 0.00 N ATOM 217 CA LYS A 15 -4.978 -13.729 6.749 1.00 0.00 C ATOM 218 C LYS A 15 -5.032 -13.775 8.278 1.00 0.00 C ATOM 219 O LYS A 15 -5.297 -14.826 8.861 1.00 0.00 O ATOM 220 CB LYS A 15 -3.529 -13.824 6.253 1.00 0.00 C ATOM 221 CG LYS A 15 -2.705 -14.932 6.894 1.00 0.00 C ATOM 222 CD LYS A 15 -3.322 -16.304 6.691 1.00 0.00 C ATOM 223 CE LYS A 15 -2.435 -17.391 7.278 1.00 0.00 C ATOM 224 NZ LYS A 15 -3.110 -18.714 7.291 1.00 0.00 N ATOM 0 H LYS A 15 -4.941 -11.773 6.006 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.541 -14.588 6.385 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.539 -13.976 5.174 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.034 -12.870 6.436 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.700 -14.923 6.473 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.606 -14.736 7.962 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.305 -16.338 7.161 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.471 -16.486 5.627 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.514 -17.460 6.699 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.152 -17.118 8.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.471 -19.426 7.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.975 -18.657 7.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.357 -18.987 6.318 1.00 0.00 H new ATOM 238 N ASP A 16 -4.789 -12.646 8.932 1.00 0.00 N ATOM 239 CA ASP A 16 -4.697 -12.650 10.391 1.00 0.00 C ATOM 240 C ASP A 16 -5.544 -11.550 11.028 1.00 0.00 C ATOM 241 O ASP A 16 -5.628 -11.454 12.253 1.00 0.00 O ATOM 242 CB ASP A 16 -3.237 -12.505 10.827 1.00 0.00 C ATOM 243 CG ASP A 16 -3.043 -12.838 12.291 1.00 0.00 C ATOM 244 OD1 ASP A 16 -3.082 -14.040 12.636 1.00 0.00 O ATOM 245 OD2 ASP A 16 -2.868 -11.906 13.101 1.00 0.00 O ATOM 0 H ASP A 16 -4.655 -11.736 8.491 1.00 0.00 H new ATOM 0 HA ASP A 16 -5.090 -13.606 10.737 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.612 -13.160 10.221 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.903 -11.484 10.641 1.00 0.00 H new ATOM 250 N LYS A 17 -6.179 -10.731 10.191 1.00 0.00 N ATOM 251 CA LYS A 17 -6.995 -9.603 10.655 1.00 0.00 C ATOM 252 C LYS A 17 -6.132 -8.532 11.318 1.00 0.00 C ATOM 253 O LYS A 17 -6.633 -7.676 12.049 1.00 0.00 O ATOM 254 CB LYS A 17 -8.098 -10.078 11.610 1.00 0.00 C ATOM 255 CG LYS A 17 -9.163 -10.923 10.931 1.00 0.00 C ATOM 256 CD LYS A 17 -9.981 -10.097 9.952 1.00 0.00 C ATOM 257 CE LYS A 17 -11.002 -10.953 9.222 1.00 0.00 C ATOM 258 NZ LYS A 17 -11.961 -10.130 8.439 1.00 0.00 N ATOM 0 H LYS A 17 -6.145 -10.827 9.176 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.470 -9.158 9.781 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.646 -10.656 12.416 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.571 -9.209 12.067 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.691 -11.753 10.405 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -9.822 -11.356 11.684 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.491 -9.296 10.487 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -9.317 -9.624 9.229 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.486 -11.642 8.554 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.549 -11.559 9.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -12.640 -10.753 7.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.473 -9.490 9.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.442 -9.571 7.732 1.00 0.00 H new ATOM 272 N GLY A 18 -4.835 -8.579 11.046 1.00 0.00 N ATOM 273 CA GLY A 18 -3.937 -7.563 11.550 1.00 0.00 C ATOM 274 C GLY A 18 -4.027 -6.291 10.739 1.00 0.00 C ATOM 275 O GLY A 18 -4.100 -6.353 9.509 1.00 0.00 O ATOM 0 H GLY A 18 -4.389 -9.304 10.484 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.176 -7.349 12.592 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.914 -7.938 11.528 1.00 0.00 H new ATOM 279 N PRO A 19 -4.039 -5.123 11.400 1.00 0.00 N ATOM 280 CA PRO A 19 -4.155 -3.830 10.719 1.00 0.00 C ATOM 281 C PRO A 19 -3.009 -3.584 9.743 1.00 0.00 C ATOM 282 O PRO A 19 -1.839 -3.807 10.067 1.00 0.00 O ATOM 283 CB PRO A 19 -4.120 -2.807 11.861 1.00 0.00 C ATOM 284 CG PRO A 19 -3.535 -3.532 13.023 1.00 0.00 C ATOM 285 CD PRO A 19 -3.937 -4.968 12.861 1.00 0.00 C ATOM 0 HA PRO A 19 -5.060 -3.773 10.115 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -3.515 -1.940 11.594 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.120 -2.440 12.090 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.450 -3.430 13.040 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.908 -3.126 13.964 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.196 -5.645 13.287 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -4.885 -5.180 13.356 1.00 0.00 H new ATOM 293 N LEU A 20 -3.353 -3.135 8.547 1.00 0.00 N ATOM 294 CA LEU A 20 -2.365 -2.880 7.515 1.00 0.00 C ATOM 295 C LEU A 20 -1.690 -1.535 7.742 1.00 0.00 C ATOM 296 O LEU A 20 -2.360 -0.513 7.880 1.00 0.00 O ATOM 297 CB LEU A 20 -3.027 -2.908 6.138 1.00 0.00 C ATOM 298 CG LEU A 20 -3.682 -4.236 5.765 1.00 0.00 C ATOM 299 CD1 LEU A 20 -4.441 -4.111 4.456 1.00 0.00 C ATOM 300 CD2 LEU A 20 -2.638 -5.336 5.670 1.00 0.00 C ATOM 0 H LEU A 20 -4.314 -2.939 8.267 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.606 -3.661 7.561 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.783 -2.123 6.099 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.277 -2.666 5.385 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.392 -4.499 6.549 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.900 -5.068 4.209 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.217 -3.352 4.556 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.752 -3.823 3.662 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.122 -6.275 5.403 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.904 -5.076 4.907 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.137 -5.446 6.632 1.00 0.00 H new ATOM 312 N ARG A 21 -0.367 -1.542 7.775 1.00 0.00 N ATOM 313 CA ARG A 21 0.398 -0.329 8.005 1.00 0.00 C ATOM 314 C ARG A 21 0.582 0.416 6.685 1.00 0.00 C ATOM 315 O ARG A 21 1.041 -0.161 5.698 1.00 0.00 O ATOM 316 CB ARG A 21 1.755 -0.670 8.635 1.00 0.00 C ATOM 317 CG ARG A 21 2.496 0.533 9.190 1.00 0.00 C ATOM 318 CD ARG A 21 3.752 0.119 9.944 1.00 0.00 C ATOM 319 NE ARG A 21 4.398 1.269 10.582 1.00 0.00 N ATOM 320 CZ ARG A 21 5.213 1.189 11.639 1.00 0.00 C ATOM 321 NH1 ARG A 21 5.575 0.008 12.131 1.00 0.00 N ATOM 322 NH2 ARG A 21 5.688 2.298 12.199 1.00 0.00 N ATOM 0 H ARG A 21 0.201 -2.379 7.645 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.143 0.315 8.698 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.601 -1.391 9.438 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.380 -1.156 7.886 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.765 1.203 8.374 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.838 1.091 9.857 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.496 -0.622 10.701 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.451 -0.357 9.256 1.00 0.00 H new ATOM 0 HE ARG A 21 4.213 2.194 10.193 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.230 -0.851 11.702 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.197 -0.039 12.938 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.431 3.210 11.822 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.310 2.236 13.005 1.00 0.00 H new ATOM 336 N TYR A 22 0.201 1.685 6.674 1.00 0.00 N ATOM 337 CA TYR A 22 0.216 2.492 5.461 1.00 0.00 C ATOM 338 C TYR A 22 1.592 3.122 5.250 1.00 0.00 C ATOM 339 O TYR A 22 2.062 3.905 6.079 1.00 0.00 O ATOM 340 CB TYR A 22 -0.859 3.584 5.570 1.00 0.00 C ATOM 341 CG TYR A 22 -1.148 4.335 4.284 1.00 0.00 C ATOM 342 CD1 TYR A 22 -0.258 5.281 3.784 1.00 0.00 C ATOM 343 CD2 TYR A 22 -2.324 4.109 3.577 1.00 0.00 C ATOM 344 CE1 TYR A 22 -0.532 5.978 2.624 1.00 0.00 C ATOM 345 CE2 TYR A 22 -2.605 4.806 2.419 1.00 0.00 C ATOM 346 CZ TYR A 22 -1.704 5.736 1.946 1.00 0.00 C ATOM 347 OH TYR A 22 -1.985 6.437 0.796 1.00 0.00 O ATOM 0 H TYR A 22 -0.126 2.183 7.502 1.00 0.00 H new ATOM 0 HA TYR A 22 0.003 1.854 4.603 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.784 3.127 5.921 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -0.550 4.302 6.330 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.664 5.473 4.313 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.029 3.376 3.940 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.170 6.709 2.251 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.526 4.624 1.886 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.850 6.147 0.439 1.00 0.00 H new ATOM 357 N LEU A 23 2.238 2.760 4.148 1.00 0.00 N ATOM 358 CA LEU A 23 3.521 3.349 3.774 1.00 0.00 C ATOM 359 C LEU A 23 3.357 4.248 2.552 1.00 0.00 C ATOM 360 O LEU A 23 3.001 3.774 1.472 1.00 0.00 O ATOM 361 CB LEU A 23 4.565 2.261 3.484 1.00 0.00 C ATOM 362 CG LEU A 23 5.236 1.624 4.710 1.00 0.00 C ATOM 363 CD1 LEU A 23 4.249 0.788 5.511 1.00 0.00 C ATOM 364 CD2 LEU A 23 6.422 0.778 4.274 1.00 0.00 C ATOM 0 H LEU A 23 1.893 2.058 3.494 1.00 0.00 H new ATOM 0 HA LEU A 23 3.872 3.948 4.615 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.086 1.471 2.906 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.342 2.691 2.852 1.00 0.00 H new ATOM 0 HG LEU A 23 5.591 2.426 5.358 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.756 0.352 6.371 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.431 1.421 5.855 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.852 -0.008 4.882 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.891 0.330 5.150 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.080 -0.010 3.603 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.146 1.406 3.756 1.00 0.00 H new ATOM 376 N GLU A 24 3.615 5.540 2.731 1.00 0.00 N ATOM 377 CA GLU A 24 3.461 6.525 1.661 1.00 0.00 C ATOM 378 C GLU A 24 4.559 6.399 0.607 1.00 0.00 C ATOM 379 O GLU A 24 4.432 6.950 -0.484 1.00 0.00 O ATOM 380 CB GLU A 24 3.474 7.953 2.226 1.00 0.00 C ATOM 381 CG GLU A 24 2.310 8.280 3.154 1.00 0.00 C ATOM 382 CD GLU A 24 2.466 7.717 4.555 1.00 0.00 C ATOM 383 OE1 GLU A 24 3.538 7.155 4.868 1.00 0.00 O ATOM 384 OE2 GLU A 24 1.514 7.846 5.355 1.00 0.00 O ATOM 0 H GLU A 24 3.935 5.934 3.616 1.00 0.00 H new ATOM 0 HA GLU A 24 2.500 6.324 1.188 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.407 8.107 2.768 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.468 8.658 1.395 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.202 9.363 3.218 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.390 7.893 2.717 1.00 0.00 H new ATOM 391 N SER A 25 5.631 5.679 0.939 1.00 0.00 N ATOM 392 CA SER A 25 6.774 5.510 0.041 1.00 0.00 C ATOM 393 C SER A 25 6.333 5.110 -1.368 1.00 0.00 C ATOM 394 O SER A 25 6.670 5.776 -2.348 1.00 0.00 O ATOM 395 CB SER A 25 7.728 4.460 0.608 1.00 0.00 C ATOM 396 OG SER A 25 8.133 4.806 1.921 1.00 0.00 O ATOM 0 H SER A 25 5.732 5.199 1.833 1.00 0.00 H new ATOM 0 HA SER A 25 7.286 6.469 -0.032 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.239 3.486 0.618 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.603 4.371 -0.036 1.00 0.00 H new ATOM 0 HG SER A 25 8.742 4.120 2.267 1.00 0.00 H new ATOM 402 N GLU A 26 5.575 4.026 -1.462 1.00 0.00 N ATOM 403 CA GLU A 26 5.052 3.570 -2.743 1.00 0.00 C ATOM 404 C GLU A 26 3.569 3.251 -2.618 1.00 0.00 C ATOM 405 O GLU A 26 3.001 2.556 -3.461 1.00 0.00 O ATOM 406 CB GLU A 26 5.824 2.339 -3.232 1.00 0.00 C ATOM 407 CG GLU A 26 7.290 2.621 -3.531 1.00 0.00 C ATOM 408 CD GLU A 26 8.014 1.421 -4.102 1.00 0.00 C ATOM 409 OE1 GLU A 26 7.737 1.057 -5.260 1.00 0.00 O ATOM 410 OE2 GLU A 26 8.867 0.839 -3.398 1.00 0.00 O ATOM 0 H GLU A 26 5.308 3.446 -0.667 1.00 0.00 H new ATOM 0 HA GLU A 26 5.179 4.367 -3.475 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.760 1.556 -2.477 1.00 0.00 H new ATOM 0 HB3 GLU A 26 5.345 1.954 -4.132 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.359 3.450 -4.235 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.788 2.938 -2.615 1.00 0.00 H new ATOM 417 N GLN A 27 2.950 3.808 -1.575 1.00 0.00 N ATOM 418 CA GLN A 27 1.553 3.529 -1.247 1.00 0.00 C ATOM 419 C GLN A 27 1.335 2.033 -1.053 1.00 0.00 C ATOM 420 O GLN A 27 0.770 1.348 -1.907 1.00 0.00 O ATOM 421 CB GLN A 27 0.595 4.083 -2.310 1.00 0.00 C ATOM 422 CG GLN A 27 0.209 5.544 -2.097 1.00 0.00 C ATOM 423 CD GLN A 27 1.356 6.525 -2.270 1.00 0.00 C ATOM 424 OE1 GLN A 27 1.389 7.576 -1.629 1.00 0.00 O ATOM 425 NE2 GLN A 27 2.300 6.199 -3.136 1.00 0.00 N ATOM 0 H GLN A 27 3.402 4.463 -0.937 1.00 0.00 H new ATOM 0 HA GLN A 27 1.330 4.039 -0.310 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.058 3.980 -3.291 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.311 3.476 -2.320 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.585 5.804 -2.797 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.202 5.657 -1.094 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.240 5.320 -3.649 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.089 6.827 -3.291 1.00 0.00 H new ATOM 434 N LEU A 28 1.811 1.534 0.076 1.00 0.00 N ATOM 435 CA LEU A 28 1.755 0.113 0.370 1.00 0.00 C ATOM 436 C LEU A 28 1.000 -0.136 1.665 1.00 0.00 C ATOM 437 O LEU A 28 1.042 0.686 2.585 1.00 0.00 O ATOM 438 CB LEU A 28 3.172 -0.460 0.488 1.00 0.00 C ATOM 439 CG LEU A 28 4.062 -0.281 -0.742 1.00 0.00 C ATOM 440 CD1 LEU A 28 5.461 -0.807 -0.457 1.00 0.00 C ATOM 441 CD2 LEU A 28 3.464 -0.994 -1.945 1.00 0.00 C ATOM 0 H LEU A 28 2.243 2.097 0.808 1.00 0.00 H new ATOM 0 HA LEU A 28 1.231 -0.383 -0.447 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.664 0.008 1.341 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.097 -1.525 0.708 1.00 0.00 H new ATOM 0 HG LEU A 28 4.126 0.783 -0.971 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.086 -0.674 -1.340 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.893 -0.258 0.379 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.407 -1.866 -0.206 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.112 -0.854 -2.810 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.372 -2.058 -1.728 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.478 -0.581 -2.160 1.00 0.00 H new ATOM 453 N LEU A 29 0.308 -1.259 1.725 1.00 0.00 N ATOM 454 CA LEU A 29 -0.344 -1.690 2.950 1.00 0.00 C ATOM 455 C LEU A 29 0.370 -2.924 3.476 1.00 0.00 C ATOM 456 O LEU A 29 0.281 -3.999 2.890 1.00 0.00 O ATOM 457 CB LEU A 29 -1.824 -1.995 2.696 1.00 0.00 C ATOM 458 CG LEU A 29 -2.669 -0.800 2.255 1.00 0.00 C ATOM 459 CD1 LEU A 29 -4.091 -1.243 1.953 1.00 0.00 C ATOM 460 CD2 LEU A 29 -2.662 0.278 3.326 1.00 0.00 C ATOM 0 H LEU A 29 0.182 -1.893 0.936 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.291 -0.892 3.690 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -1.893 -2.770 1.932 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.255 -2.407 3.608 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.236 -0.384 1.346 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.682 -0.382 1.640 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -4.079 -1.985 1.154 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.534 -1.681 2.848 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.268 1.122 2.997 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -3.074 -0.125 4.251 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.639 0.612 3.500 1.00 0.00 H new ATOM 472 N VAL A 30 1.084 -2.768 4.576 1.00 0.00 N ATOM 473 CA VAL A 30 1.936 -3.833 5.079 1.00 0.00 C ATOM 474 C VAL A 30 1.384 -4.435 6.363 1.00 0.00 C ATOM 475 O VAL A 30 1.144 -3.728 7.340 1.00 0.00 O ATOM 476 CB VAL A 30 3.372 -3.314 5.338 1.00 0.00 C ATOM 477 CG1 VAL A 30 4.272 -4.432 5.839 1.00 0.00 C ATOM 478 CG2 VAL A 30 3.949 -2.678 4.081 1.00 0.00 C ATOM 0 H VAL A 30 1.092 -1.917 5.138 1.00 0.00 H new ATOM 0 HA VAL A 30 1.961 -4.608 4.313 1.00 0.00 H new ATOM 0 HB VAL A 30 3.321 -2.550 6.114 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.275 -4.042 6.013 1.00 0.00 H new ATOM 0 HG12 VAL A 30 3.871 -4.832 6.771 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.316 -5.225 5.093 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.958 -2.320 4.285 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.981 -3.417 3.281 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.322 -1.840 3.776 1.00 0.00 H new ATOM 488 N ASN A 31 1.177 -5.742 6.358 1.00 0.00 N ATOM 489 CA ASN A 31 0.819 -6.446 7.574 1.00 0.00 C ATOM 490 C ASN A 31 2.094 -6.776 8.325 1.00 0.00 C ATOM 491 O ASN A 31 2.906 -7.585 7.871 1.00 0.00 O ATOM 492 CB ASN A 31 0.036 -7.727 7.272 1.00 0.00 C ATOM 493 CG ASN A 31 -0.225 -8.554 8.520 1.00 0.00 C ATOM 494 OD1 ASN A 31 -0.306 -8.026 9.629 1.00 0.00 O ATOM 495 ND2 ASN A 31 -0.369 -9.857 8.348 1.00 0.00 N ATOM 0 H ASN A 31 1.251 -6.332 5.529 1.00 0.00 H new ATOM 0 HA ASN A 31 0.173 -5.809 8.179 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -0.915 -7.467 6.806 1.00 0.00 H new ATOM 0 HB3 ASN A 31 0.591 -8.327 6.551 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -0.554 -10.460 9.150 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -0.295 -10.259 7.414 1.00 0.00 H new ATOM 502 N GLU A 32 2.254 -6.167 9.484 1.00 0.00 N ATOM 503 CA GLU A 32 3.509 -6.235 10.213 1.00 0.00 C ATOM 504 C GLU A 32 3.582 -7.499 11.061 1.00 0.00 C ATOM 505 O GLU A 32 4.638 -7.849 11.581 1.00 0.00 O ATOM 506 CB GLU A 32 3.666 -4.976 11.065 1.00 0.00 C ATOM 507 CG GLU A 32 5.067 -4.765 11.611 1.00 0.00 C ATOM 508 CD GLU A 32 5.275 -3.353 12.107 1.00 0.00 C ATOM 509 OE1 GLU A 32 4.797 -3.027 13.210 1.00 0.00 O ATOM 510 OE2 GLU A 32 5.911 -2.558 11.385 1.00 0.00 O ATOM 0 H GLU A 32 1.528 -5.617 9.944 1.00 0.00 H new ATOM 0 HA GLU A 32 4.335 -6.283 9.504 1.00 0.00 H new ATOM 0 HB2 GLU A 32 3.387 -4.109 10.467 1.00 0.00 H new ATOM 0 HB3 GLU A 32 2.967 -5.026 11.900 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.248 -5.466 12.426 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.797 -4.987 10.832 1.00 0.00 H new ATOM 517 N ARG A 33 2.456 -8.195 11.177 1.00 0.00 N ATOM 518 CA ARG A 33 2.411 -9.445 11.925 1.00 0.00 C ATOM 519 C ARG A 33 3.094 -10.563 11.145 1.00 0.00 C ATOM 520 O ARG A 33 3.731 -11.440 11.724 1.00 0.00 O ATOM 521 CB ARG A 33 0.966 -9.839 12.233 1.00 0.00 C ATOM 522 CG ARG A 33 0.237 -8.853 13.134 1.00 0.00 C ATOM 523 CD ARG A 33 -1.181 -9.321 13.421 1.00 0.00 C ATOM 524 NE ARG A 33 -1.901 -8.411 14.314 1.00 0.00 N ATOM 525 CZ ARG A 33 -3.093 -8.686 14.851 1.00 0.00 C ATOM 526 NH1 ARG A 33 -3.697 -9.840 14.586 1.00 0.00 N ATOM 527 NH2 ARG A 33 -3.679 -7.804 15.660 1.00 0.00 N ATOM 0 H ARG A 33 1.566 -7.916 10.764 1.00 0.00 H new ATOM 0 HA ARG A 33 2.943 -9.293 12.864 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.418 -9.933 11.296 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.960 -10.821 12.706 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.783 -8.739 14.071 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.211 -7.872 12.659 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.727 -9.412 12.482 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.149 -10.314 13.868 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.468 -7.516 14.539 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.250 -10.520 13.970 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.607 -10.046 14.998 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.217 -6.919 15.869 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.589 -8.014 16.070 1.00 0.00 H new ATOM 541 N LEU A 34 2.966 -10.522 9.824 1.00 0.00 N ATOM 542 CA LEU A 34 3.536 -11.562 8.973 1.00 0.00 C ATOM 543 C LEU A 34 4.628 -10.999 8.073 1.00 0.00 C ATOM 544 O LEU A 34 5.209 -11.725 7.267 1.00 0.00 O ATOM 545 CB LEU A 34 2.446 -12.204 8.116 1.00 0.00 C ATOM 546 CG LEU A 34 1.308 -12.873 8.893 1.00 0.00 C ATOM 547 CD1 LEU A 34 0.269 -13.429 7.936 1.00 0.00 C ATOM 548 CD2 LEU A 34 1.847 -13.976 9.792 1.00 0.00 C ATOM 0 H LEU A 34 2.475 -9.784 9.320 1.00 0.00 H new ATOM 0 HA LEU A 34 3.978 -12.318 9.622 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.020 -11.439 7.467 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.908 -12.949 7.469 1.00 0.00 H new ATOM 0 HG LEU A 34 0.833 -12.120 9.522 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.533 -13.901 8.504 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.141 -12.619 7.334 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.734 -14.167 7.283 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.023 -14.438 10.335 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.348 -14.729 9.184 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.557 -13.552 10.502 1.00 0.00 H new ATOM 560 N ASN A 35 4.894 -9.703 8.220 1.00 0.00 N ATOM 561 CA ASN A 35 5.912 -9.014 7.422 1.00 0.00 C ATOM 562 C ASN A 35 5.602 -9.143 5.927 1.00 0.00 C ATOM 563 O ASN A 35 6.485 -9.399 5.104 1.00 0.00 O ATOM 564 CB ASN A 35 7.305 -9.575 7.732 1.00 0.00 C ATOM 565 CG ASN A 35 8.415 -8.680 7.225 1.00 0.00 C ATOM 566 OD1 ASN A 35 8.282 -7.456 7.202 1.00 0.00 O ATOM 567 ND2 ASN A 35 9.521 -9.280 6.823 1.00 0.00 N ATOM 0 H ASN A 35 4.415 -9.102 8.890 1.00 0.00 H new ATOM 0 HA ASN A 35 5.899 -7.956 7.685 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.410 -9.704 8.809 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.404 -10.563 7.281 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.305 -8.726 6.477 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.591 -10.297 6.858 1.00 0.00 H new ATOM 574 N LEU A 36 4.336 -8.949 5.584 1.00 0.00 N ATOM 575 CA LEU A 36 3.881 -9.072 4.205 1.00 0.00 C ATOM 576 C LEU A 36 3.335 -7.737 3.727 1.00 0.00 C ATOM 577 O LEU A 36 2.727 -7.001 4.501 1.00 0.00 O ATOM 578 CB LEU A 36 2.796 -10.147 4.084 1.00 0.00 C ATOM 579 CG LEU A 36 3.225 -11.560 4.479 1.00 0.00 C ATOM 580 CD1 LEU A 36 2.046 -12.515 4.384 1.00 0.00 C ATOM 581 CD2 LEU A 36 4.367 -12.034 3.595 1.00 0.00 C ATOM 0 H LEU A 36 3.601 -8.704 6.247 1.00 0.00 H new ATOM 0 HA LEU A 36 4.728 -9.365 3.585 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.949 -9.856 4.705 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.443 -10.168 3.053 1.00 0.00 H new ATOM 0 HG LEU A 36 3.574 -11.542 5.512 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.366 -13.518 4.668 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.254 -12.183 5.055 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.672 -12.530 3.360 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.661 -13.042 3.889 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.043 -12.040 2.554 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.217 -11.361 3.707 1.00 0.00 H new ATOM 593 N ALA A 37 3.530 -7.433 2.457 1.00 0.00 N ATOM 594 CA ALA A 37 3.115 -6.151 1.924 1.00 0.00 C ATOM 595 C ALA A 37 2.124 -6.326 0.787 1.00 0.00 C ATOM 596 O ALA A 37 2.361 -7.085 -0.157 1.00 0.00 O ATOM 597 CB ALA A 37 4.325 -5.361 1.447 1.00 0.00 C ATOM 0 H ALA A 37 3.971 -8.054 1.779 1.00 0.00 H new ATOM 0 HA ALA A 37 2.622 -5.598 2.723 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.998 -4.400 1.049 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.004 -5.195 2.283 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.840 -5.921 0.666 1.00 0.00 H new ATOM 603 N TYR A 38 1.010 -5.628 0.907 1.00 0.00 N ATOM 604 CA TYR A 38 -0.021 -5.612 -0.112 1.00 0.00 C ATOM 605 C TYR A 38 0.088 -4.313 -0.890 1.00 0.00 C ATOM 606 O TYR A 38 0.259 -3.243 -0.304 1.00 0.00 O ATOM 607 CB TYR A 38 -1.407 -5.739 0.526 1.00 0.00 C ATOM 608 CG TYR A 38 -1.590 -7.016 1.318 1.00 0.00 C ATOM 609 CD1 TYR A 38 -1.248 -7.078 2.663 1.00 0.00 C ATOM 610 CD2 TYR A 38 -2.103 -8.157 0.719 1.00 0.00 C ATOM 611 CE1 TYR A 38 -1.408 -8.242 3.385 1.00 0.00 C ATOM 612 CE2 TYR A 38 -2.267 -9.326 1.436 1.00 0.00 C ATOM 613 CZ TYR A 38 -1.920 -9.362 2.768 1.00 0.00 C ATOM 614 OH TYR A 38 -2.082 -10.523 3.485 1.00 0.00 O ATOM 0 H TYR A 38 0.794 -5.052 1.721 1.00 0.00 H new ATOM 0 HA TYR A 38 0.115 -6.458 -0.786 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.576 -4.886 1.183 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.164 -5.694 -0.257 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -0.850 -6.200 3.151 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -2.379 -8.131 -0.325 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.133 -8.275 4.429 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -2.665 -10.207 0.955 1.00 0.00 H new ATOM 0 HH TYR A 38 -2.455 -11.218 2.903 1.00 0.00 H new ATOM 624 N ARG A 39 0.009 -4.402 -2.203 1.00 0.00 N ATOM 625 CA ARG A 39 0.277 -3.252 -3.042 1.00 0.00 C ATOM 626 C ARG A 39 -1.001 -2.558 -3.475 1.00 0.00 C ATOM 627 O ARG A 39 -2.005 -3.202 -3.785 1.00 0.00 O ATOM 628 CB ARG A 39 1.079 -3.675 -4.271 1.00 0.00 C ATOM 629 CG ARG A 39 2.478 -4.170 -3.948 1.00 0.00 C ATOM 630 CD ARG A 39 3.260 -4.487 -5.211 1.00 0.00 C ATOM 631 NE ARG A 39 3.326 -3.333 -6.112 1.00 0.00 N ATOM 632 CZ ARG A 39 4.358 -3.068 -6.908 1.00 0.00 C ATOM 633 NH1 ARG A 39 5.435 -3.844 -6.885 1.00 0.00 N ATOM 634 NH2 ARG A 39 4.323 -2.015 -7.716 1.00 0.00 N ATOM 0 H ARG A 39 -0.237 -5.253 -2.709 1.00 0.00 H new ATOM 0 HA ARG A 39 0.857 -2.543 -2.452 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.537 -4.463 -4.794 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.152 -2.829 -4.955 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.009 -3.413 -3.370 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.415 -5.062 -3.324 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.270 -4.799 -4.945 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.793 -5.326 -5.727 1.00 0.00 H new ATOM 0 HE ARG A 39 2.531 -2.694 -6.130 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.472 -4.646 -6.256 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.225 -3.638 -7.497 1.00 0.00 H new ATOM 0 HH21 ARG A 39 3.504 -1.408 -7.727 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.115 -1.813 -8.326 1.00 0.00 H new ATOM 648 N ILE A 40 -0.954 -1.236 -3.483 1.00 0.00 N ATOM 649 CA ILE A 40 -2.025 -0.441 -4.044 1.00 0.00 C ATOM 650 C ILE A 40 -1.584 0.076 -5.406 1.00 0.00 C ATOM 651 O ILE A 40 -0.667 0.890 -5.496 1.00 0.00 O ATOM 652 CB ILE A 40 -2.386 0.755 -3.130 1.00 0.00 C ATOM 653 CG1 ILE A 40 -2.761 0.264 -1.729 1.00 0.00 C ATOM 654 CG2 ILE A 40 -3.530 1.561 -3.730 1.00 0.00 C ATOM 655 CD1 ILE A 40 -3.054 1.378 -0.747 1.00 0.00 C ATOM 0 H ILE A 40 -0.179 -0.692 -3.104 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.912 -1.068 -4.137 1.00 0.00 H new ATOM 0 HB ILE A 40 -1.512 1.401 -3.050 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -3.636 -0.381 -1.803 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -1.947 -0.347 -1.339 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -3.769 2.397 -3.073 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -3.234 1.941 -4.708 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -4.407 0.923 -3.839 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -3.312 0.950 0.222 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -2.173 2.011 -0.642 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -3.889 1.976 -1.113 1.00 0.00 H new ATOM 667 N ASP A 41 -2.216 -0.415 -6.458 1.00 0.00 N ATOM 668 CA ASP A 41 -1.845 -0.027 -7.809 1.00 0.00 C ATOM 669 C ASP A 41 -2.750 1.089 -8.297 1.00 0.00 C ATOM 670 O ASP A 41 -3.897 0.848 -8.689 1.00 0.00 O ATOM 671 CB ASP A 41 -1.913 -1.224 -8.761 1.00 0.00 C ATOM 672 CG ASP A 41 -1.329 -0.920 -10.131 1.00 0.00 C ATOM 673 OD1 ASP A 41 -0.095 -1.033 -10.294 1.00 0.00 O ATOM 674 OD2 ASP A 41 -2.101 -0.579 -11.050 1.00 0.00 O ATOM 0 H ASP A 41 -2.986 -1.081 -6.404 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.816 0.333 -7.793 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.376 -2.064 -8.320 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -2.952 -1.534 -8.874 1.00 0.00 H new ATOM 679 N ASP A 42 -2.227 2.307 -8.216 1.00 0.00 N ATOM 680 CA ASP A 42 -2.923 3.519 -8.647 1.00 0.00 C ATOM 681 C ASP A 42 -4.379 3.547 -8.168 1.00 0.00 C ATOM 682 O ASP A 42 -5.311 3.656 -8.967 1.00 0.00 O ATOM 683 CB ASP A 42 -2.852 3.664 -10.172 1.00 0.00 C ATOM 684 CG ASP A 42 -3.132 5.082 -10.634 1.00 0.00 C ATOM 685 OD1 ASP A 42 -3.221 5.989 -9.778 1.00 0.00 O ATOM 686 OD2 ASP A 42 -3.231 5.303 -11.860 1.00 0.00 O ATOM 0 H ASP A 42 -1.294 2.486 -7.844 1.00 0.00 H new ATOM 0 HA ASP A 42 -2.416 4.368 -8.188 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.863 3.361 -10.517 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -3.571 2.987 -10.632 1.00 0.00 H new ATOM 691 N GLY A 43 -4.569 3.412 -6.860 1.00 0.00 N ATOM 692 CA GLY A 43 -5.902 3.531 -6.291 1.00 0.00 C ATOM 693 C GLY A 43 -6.569 2.194 -6.019 1.00 0.00 C ATOM 694 O GLY A 43 -7.565 2.132 -5.301 1.00 0.00 O ATOM 0 H GLY A 43 -3.828 3.223 -6.185 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -5.841 4.093 -5.359 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -6.528 4.108 -6.971 1.00 0.00 H new ATOM 698 N ILE A 44 -6.032 1.122 -6.586 1.00 0.00 N ATOM 699 CA ILE A 44 -6.611 -0.203 -6.396 1.00 0.00 C ATOM 700 C ILE A 44 -5.729 -1.054 -5.485 1.00 0.00 C ATOM 701 O ILE A 44 -4.641 -1.480 -5.875 1.00 0.00 O ATOM 702 CB ILE A 44 -6.819 -0.935 -7.742 1.00 0.00 C ATOM 703 CG1 ILE A 44 -7.726 -0.109 -8.660 1.00 0.00 C ATOM 704 CG2 ILE A 44 -7.411 -2.321 -7.511 1.00 0.00 C ATOM 705 CD1 ILE A 44 -7.964 -0.741 -10.017 1.00 0.00 C ATOM 0 H ILE A 44 -5.202 1.142 -7.178 1.00 0.00 H new ATOM 0 HA ILE A 44 -7.585 -0.061 -5.927 1.00 0.00 H new ATOM 0 HB ILE A 44 -5.850 -1.054 -8.227 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -8.686 0.041 -8.166 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -7.283 0.877 -8.802 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -7.550 -2.821 -8.469 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -6.733 -2.907 -6.891 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -8.373 -2.226 -7.008 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -8.615 -0.098 -10.609 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -7.012 -0.866 -10.532 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -8.437 -1.714 -9.887 1.00 0.00 H new ATOM 717 N PRO A 45 -6.185 -1.293 -4.247 1.00 0.00 N ATOM 718 CA PRO A 45 -5.449 -2.093 -3.275 1.00 0.00 C ATOM 719 C PRO A 45 -5.688 -3.595 -3.450 1.00 0.00 C ATOM 720 O PRO A 45 -6.825 -4.069 -3.382 1.00 0.00 O ATOM 721 CB PRO A 45 -6.015 -1.606 -1.943 1.00 0.00 C ATOM 722 CG PRO A 45 -7.424 -1.215 -2.245 1.00 0.00 C ATOM 723 CD PRO A 45 -7.461 -0.794 -3.695 1.00 0.00 C ATOM 0 HA PRO A 45 -4.370 -1.974 -3.371 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -5.976 -2.390 -1.187 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -5.445 -0.761 -1.556 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -8.103 -2.049 -2.068 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -7.746 -0.399 -1.598 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -8.316 -1.227 -4.214 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -7.542 0.288 -3.794 1.00 0.00 H new ATOM 731 N VAL A 46 -4.616 -4.337 -3.692 1.00 0.00 N ATOM 732 CA VAL A 46 -4.704 -5.781 -3.830 1.00 0.00 C ATOM 733 C VAL A 46 -4.396 -6.450 -2.496 1.00 0.00 C ATOM 734 O VAL A 46 -3.272 -6.375 -2.001 1.00 0.00 O ATOM 735 CB VAL A 46 -3.730 -6.302 -4.906 1.00 0.00 C ATOM 736 CG1 VAL A 46 -3.903 -7.799 -5.107 1.00 0.00 C ATOM 737 CG2 VAL A 46 -3.928 -5.556 -6.217 1.00 0.00 C ATOM 0 H VAL A 46 -3.674 -3.960 -3.797 1.00 0.00 H new ATOM 0 HA VAL A 46 -5.720 -6.027 -4.140 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.712 -6.120 -4.562 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -3.207 -8.147 -5.870 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -3.702 -8.318 -4.169 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.924 -8.008 -5.426 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.231 -5.939 -6.962 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -4.950 -5.701 -6.567 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -3.745 -4.493 -6.062 1.00 0.00 H new ATOM 747 N LEU A 47 -5.395 -7.104 -1.918 1.00 0.00 N ATOM 748 CA LEU A 47 -5.260 -7.677 -0.585 1.00 0.00 C ATOM 749 C LEU A 47 -5.264 -9.197 -0.645 1.00 0.00 C ATOM 750 O LEU A 47 -5.704 -9.874 0.287 1.00 0.00 O ATOM 751 CB LEU A 47 -6.390 -7.186 0.323 1.00 0.00 C ATOM 752 CG LEU A 47 -6.478 -5.666 0.493 1.00 0.00 C ATOM 753 CD1 LEU A 47 -7.628 -5.297 1.414 1.00 0.00 C ATOM 754 CD2 LEU A 47 -5.169 -5.110 1.032 1.00 0.00 C ATOM 0 H LEU A 47 -6.307 -7.251 -2.351 1.00 0.00 H new ATOM 0 HA LEU A 47 -4.306 -7.351 -0.172 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -7.338 -7.546 -0.077 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -6.266 -7.639 1.307 1.00 0.00 H new ATOM 0 HG LEU A 47 -6.663 -5.224 -0.486 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -7.674 -4.213 1.522 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -8.564 -5.660 0.990 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -7.472 -5.753 2.392 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -5.252 -4.029 1.146 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.953 -5.561 2.001 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -4.362 -5.341 0.337 1.00 0.00 H new ATOM 766 N LEU A 48 -4.744 -9.724 -1.734 1.00 0.00 N ATOM 767 CA LEU A 48 -4.695 -11.164 -1.938 1.00 0.00 C ATOM 768 C LEU A 48 -3.416 -11.749 -1.362 1.00 0.00 C ATOM 769 O LEU A 48 -2.334 -11.201 -1.558 1.00 0.00 O ATOM 770 CB LEU A 48 -4.798 -11.502 -3.423 1.00 0.00 C ATOM 771 CG LEU A 48 -6.147 -11.169 -4.069 1.00 0.00 C ATOM 772 CD1 LEU A 48 -6.118 -11.486 -5.557 1.00 0.00 C ATOM 773 CD2 LEU A 48 -7.269 -11.936 -3.379 1.00 0.00 C ATOM 0 H LEU A 48 -4.346 -9.177 -2.497 1.00 0.00 H new ATOM 0 HA LEU A 48 -5.545 -11.604 -1.417 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -4.014 -10.966 -3.958 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -4.603 -12.566 -3.553 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.335 -10.102 -3.950 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -7.084 -11.243 -6.000 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.339 -10.896 -6.040 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -5.910 -12.546 -5.699 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -8.221 -11.689 -3.849 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -7.087 -13.007 -3.469 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -7.303 -11.661 -2.325 1.00 0.00 H new ATOM 785 N ILE A 49 -3.550 -12.865 -0.655 1.00 0.00 N ATOM 786 CA ILE A 49 -2.405 -13.541 -0.050 1.00 0.00 C ATOM 787 C ILE A 49 -1.378 -13.939 -1.116 1.00 0.00 C ATOM 788 O ILE A 49 -0.185 -13.692 -0.958 1.00 0.00 O ATOM 789 CB ILE A 49 -2.833 -14.803 0.752 1.00 0.00 C ATOM 790 CG1 ILE A 49 -3.644 -14.426 2.004 1.00 0.00 C ATOM 791 CG2 ILE A 49 -1.616 -15.632 1.152 1.00 0.00 C ATOM 792 CD1 ILE A 49 -5.068 -13.979 1.728 1.00 0.00 C ATOM 0 H ILE A 49 -4.445 -13.324 -0.485 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.952 -12.832 0.642 1.00 0.00 H new ATOM 0 HB ILE A 49 -3.469 -15.401 0.099 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -3.671 -15.285 2.675 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -3.123 -13.627 2.531 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.941 -16.509 1.712 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.082 -15.950 0.256 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.954 -15.030 1.774 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.561 -13.734 2.669 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -5.055 -13.099 1.085 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.612 -14.783 1.232 1.00 0.00 H new ATOM 804 N ASP A 50 -1.859 -14.532 -2.205 1.00 0.00 N ATOM 805 CA ASP A 50 -0.992 -14.963 -3.305 1.00 0.00 C ATOM 806 C ASP A 50 -0.297 -13.779 -3.972 1.00 0.00 C ATOM 807 O ASP A 50 0.806 -13.915 -4.507 1.00 0.00 O ATOM 808 CB ASP A 50 -1.803 -15.735 -4.351 1.00 0.00 C ATOM 809 CG ASP A 50 -2.132 -17.151 -3.919 1.00 0.00 C ATOM 810 OD1 ASP A 50 -2.853 -17.325 -2.913 1.00 0.00 O ATOM 811 OD2 ASP A 50 -1.684 -18.100 -4.599 1.00 0.00 O ATOM 0 H ASP A 50 -2.849 -14.727 -2.352 1.00 0.00 H new ATOM 0 HA ASP A 50 -0.227 -15.613 -2.881 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -2.730 -15.198 -4.553 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -1.243 -15.767 -5.286 1.00 0.00 H new ATOM 816 N GLU A 51 -0.935 -12.619 -3.925 1.00 0.00 N ATOM 817 CA GLU A 51 -0.410 -11.420 -4.574 1.00 0.00 C ATOM 818 C GLU A 51 0.387 -10.563 -3.597 1.00 0.00 C ATOM 819 O GLU A 51 0.858 -9.479 -3.948 1.00 0.00 O ATOM 820 CB GLU A 51 -1.550 -10.599 -5.176 1.00 0.00 C ATOM 821 CG GLU A 51 -2.155 -11.217 -6.424 1.00 0.00 C ATOM 822 CD GLU A 51 -1.165 -11.291 -7.570 1.00 0.00 C ATOM 823 OE1 GLU A 51 -0.741 -10.220 -8.059 1.00 0.00 O ATOM 824 OE2 GLU A 51 -0.817 -12.411 -8.000 1.00 0.00 O ATOM 0 H GLU A 51 -1.822 -12.479 -3.442 1.00 0.00 H new ATOM 0 HA GLU A 51 0.261 -11.741 -5.371 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -2.332 -10.476 -4.427 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -1.180 -9.603 -5.418 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -2.514 -12.220 -6.192 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -3.021 -10.632 -6.733 1.00 0.00 H new ATOM 831 N ALA A 52 0.534 -11.052 -2.378 1.00 0.00 N ATOM 832 CA ALA A 52 1.297 -10.347 -1.365 1.00 0.00 C ATOM 833 C ALA A 52 2.758 -10.757 -1.426 1.00 0.00 C ATOM 834 O ALA A 52 3.074 -11.918 -1.689 1.00 0.00 O ATOM 835 CB ALA A 52 0.730 -10.619 0.019 1.00 0.00 C ATOM 0 H ALA A 52 0.134 -11.937 -2.066 1.00 0.00 H new ATOM 0 HA ALA A 52 1.225 -9.277 -1.562 1.00 0.00 H new ATOM 0 HB1 ALA A 52 1.316 -10.081 0.764 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.306 -10.283 0.060 1.00 0.00 H new ATOM 0 HB3 ALA A 52 0.773 -11.688 0.226 1.00 0.00 H new ATOM 841 N THR A 53 3.645 -9.809 -1.198 1.00 0.00 N ATOM 842 CA THR A 53 5.070 -10.083 -1.206 1.00 0.00 C ATOM 843 C THR A 53 5.644 -9.844 0.186 1.00 0.00 C ATOM 844 O THR A 53 5.119 -9.024 0.938 1.00 0.00 O ATOM 845 CB THR A 53 5.798 -9.186 -2.230 1.00 0.00 C ATOM 846 OG1 THR A 53 5.016 -9.091 -3.427 1.00 0.00 O ATOM 847 CG2 THR A 53 7.175 -9.745 -2.569 1.00 0.00 C ATOM 0 H THR A 53 3.403 -8.837 -1.004 1.00 0.00 H new ATOM 0 HA THR A 53 5.220 -11.124 -1.493 1.00 0.00 H new ATOM 0 HB THR A 53 5.926 -8.198 -1.788 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.478 -8.520 -4.075 1.00 0.00 H new ATOM 0 HG21 THR A 53 7.664 -9.093 -3.292 1.00 0.00 H new ATOM 0 HG22 THR A 53 7.779 -9.800 -1.663 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.068 -10.743 -2.994 1.00 0.00 H new ATOM 855 N GLU A 54 6.692 -10.573 0.541 1.00 0.00 N ATOM 856 CA GLU A 54 7.331 -10.388 1.836 1.00 0.00 C ATOM 857 C GLU A 54 8.131 -9.094 1.823 1.00 0.00 C ATOM 858 O GLU A 54 8.871 -8.824 0.875 1.00 0.00 O ATOM 859 CB GLU A 54 8.214 -11.588 2.181 1.00 0.00 C ATOM 860 CG GLU A 54 7.467 -12.909 2.114 1.00 0.00 C ATOM 861 CD GLU A 54 8.192 -14.033 2.818 1.00 0.00 C ATOM 862 OE1 GLU A 54 7.952 -14.226 4.029 1.00 0.00 O ATOM 863 OE2 GLU A 54 8.984 -14.740 2.166 1.00 0.00 O ATOM 0 H GLU A 54 7.116 -11.293 -0.044 1.00 0.00 H new ATOM 0 HA GLU A 54 6.567 -10.318 2.610 1.00 0.00 H new ATOM 0 HB2 GLU A 54 9.060 -11.619 1.495 1.00 0.00 H new ATOM 0 HB3 GLU A 54 8.621 -11.457 3.183 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.480 -12.785 2.560 1.00 0.00 H new ATOM 0 HG3 GLU A 54 7.313 -13.181 1.070 1.00 0.00 H new ATOM 870 N TRP A 55 7.963 -8.288 2.855 1.00 0.00 N ATOM 871 CA TRP A 55 8.505 -6.941 2.855 1.00 0.00 C ATOM 872 C TRP A 55 9.805 -6.859 3.646 1.00 0.00 C ATOM 873 O TRP A 55 9.987 -7.546 4.650 1.00 0.00 O ATOM 874 CB TRP A 55 7.466 -5.969 3.425 1.00 0.00 C ATOM 875 CG TRP A 55 7.853 -4.526 3.300 1.00 0.00 C ATOM 876 CD1 TRP A 55 7.996 -3.626 4.314 1.00 0.00 C ATOM 877 CD2 TRP A 55 8.160 -3.819 2.090 1.00 0.00 C ATOM 878 NE1 TRP A 55 8.355 -2.401 3.809 1.00 0.00 N ATOM 879 CE2 TRP A 55 8.470 -2.495 2.449 1.00 0.00 C ATOM 880 CE3 TRP A 55 8.198 -4.177 0.740 1.00 0.00 C ATOM 881 CZ2 TRP A 55 8.812 -1.529 1.510 1.00 0.00 C ATOM 882 CZ3 TRP A 55 8.543 -3.217 -0.191 1.00 0.00 C ATOM 883 CH2 TRP A 55 8.847 -1.907 0.197 1.00 0.00 C ATOM 0 H TRP A 55 7.456 -8.542 3.703 1.00 0.00 H new ATOM 0 HA TRP A 55 8.734 -6.664 1.826 1.00 0.00 H new ATOM 0 HB2 TRP A 55 6.516 -6.126 2.913 1.00 0.00 H new ATOM 0 HB3 TRP A 55 7.304 -6.202 4.477 1.00 0.00 H new ATOM 0 HD1 TRP A 55 7.848 -3.845 5.361 1.00 0.00 H new ATOM 0 HE1 TRP A 55 8.511 -1.556 4.359 1.00 0.00 H new ATOM 0 HE3 TRP A 55 7.962 -5.185 0.431 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 9.042 -0.516 1.807 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 8.579 -3.482 -1.237 1.00 0.00 H new ATOM 0 HH2 TRP A 55 9.115 -1.181 -0.556 1.00 0.00 H new