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 22 TYR OH : rot -6:sc= 0.0054 USER MOD Set 1.2: A 27 GLN : amide:sc= -0.0218 K(o=-0.016,f=-0.95) USER MOD Set 2.1: A 13 CYS SG : rot 139:sc= 0.0577 USER MOD Set 2.2: A 38 TYR OH : rot -148:sc= 1.42 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 25 SER OG : rot 180:sc= 0.0105 USER MOD Single : A 31 ASN : amide:sc= 0.0666 K(o=0.067,f=-3.7!) USER MOD Single : A 35 ASN : amide:sc= 0.432 K(o=0.43,f=-0.44) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 162 N LEU A 11 -8.623 -1.652 6.738 1.00 0.00 N ATOM 163 CA LEU A 11 -7.858 -2.450 5.801 1.00 0.00 C ATOM 164 C LEU A 11 -7.033 -3.478 6.558 1.00 0.00 C ATOM 165 O LEU A 11 -6.146 -3.124 7.339 1.00 0.00 O ATOM 166 CB LEU A 11 -6.951 -1.554 4.954 1.00 0.00 C ATOM 167 CG LEU A 11 -7.682 -0.545 4.066 1.00 0.00 C ATOM 168 CD1 LEU A 11 -6.685 0.354 3.350 1.00 0.00 C ATOM 169 CD2 LEU A 11 -8.570 -1.264 3.060 1.00 0.00 C ATOM 0 HA LEU A 11 -8.545 -2.970 5.133 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.280 -1.010 5.619 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.329 -2.187 4.322 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.314 0.077 4.700 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.222 1.066 2.723 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.090 0.895 4.085 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.028 -0.254 2.728 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.082 -0.531 2.437 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.958 -1.910 2.431 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.307 -1.867 3.591 1.00 0.00 H new ATOM 181 N ALA A 12 -7.340 -4.745 6.334 1.00 0.00 N ATOM 182 CA ALA A 12 -6.681 -5.824 7.050 1.00 0.00 C ATOM 183 C ALA A 12 -6.313 -6.963 6.109 1.00 0.00 C ATOM 184 O ALA A 12 -6.909 -7.113 5.040 1.00 0.00 O ATOM 185 CB ALA A 12 -7.575 -6.328 8.172 1.00 0.00 C ATOM 0 H ALA A 12 -8.042 -5.052 5.661 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.758 -5.435 7.480 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.072 -7.137 8.703 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.783 -5.513 8.865 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -8.512 -6.696 7.753 1.00 0.00 H new ATOM 191 N CYS A 13 -5.327 -7.756 6.509 1.00 0.00 N ATOM 192 CA CYS A 13 -4.896 -8.913 5.728 1.00 0.00 C ATOM 193 C CYS A 13 -6.010 -9.960 5.654 1.00 0.00 C ATOM 194 O CYS A 13 -6.737 -10.166 6.622 1.00 0.00 O ATOM 195 CB CYS A 13 -3.637 -9.524 6.356 1.00 0.00 C ATOM 196 SG CYS A 13 -2.996 -10.984 5.501 1.00 0.00 S ATOM 0 H CYS A 13 -4.806 -7.619 7.375 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.667 -8.584 4.714 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.856 -8.764 6.383 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.857 -9.793 7.389 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.698 -10.923 5.451 1.00 0.00 H new ATOM 202 N PRO A 14 -6.182 -10.615 4.494 1.00 0.00 N ATOM 203 CA PRO A 14 -7.189 -11.672 4.323 1.00 0.00 C ATOM 204 C PRO A 14 -6.921 -12.899 5.199 1.00 0.00 C ATOM 205 O PRO A 14 -7.832 -13.677 5.481 1.00 0.00 O ATOM 206 CB PRO A 14 -7.079 -12.049 2.839 1.00 0.00 C ATOM 207 CG PRO A 14 -6.363 -10.912 2.196 1.00 0.00 C ATOM 208 CD PRO A 14 -5.444 -10.360 3.247 1.00 0.00 C ATOM 0 HA PRO A 14 -8.179 -11.324 4.619 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.531 -12.982 2.710 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.064 -12.194 2.396 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.802 -11.246 1.323 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.065 -10.152 1.852 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.476 -10.861 3.241 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.254 -9.297 3.100 1.00 0.00 H new ATOM 216 N LYS A 15 -5.676 -13.061 5.633 1.00 0.00 N ATOM 217 CA LYS A 15 -5.287 -14.225 6.427 1.00 0.00 C ATOM 218 C LYS A 15 -5.684 -14.076 7.894 1.00 0.00 C ATOM 219 O LYS A 15 -6.607 -14.737 8.370 1.00 0.00 O ATOM 220 CB LYS A 15 -3.780 -14.463 6.317 1.00 0.00 C ATOM 221 CG LYS A 15 -3.347 -15.074 4.991 1.00 0.00 C ATOM 222 CD LYS A 15 -3.806 -16.521 4.868 1.00 0.00 C ATOM 223 CE LYS A 15 -3.097 -17.415 5.873 1.00 0.00 C ATOM 224 NZ LYS A 15 -3.670 -18.786 5.901 1.00 0.00 N ATOM 0 H LYS A 15 -4.918 -12.403 5.450 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.822 -15.085 6.024 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.261 -13.514 6.455 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.466 -15.120 7.128 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.758 -14.489 4.168 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.261 -15.027 4.904 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.883 -16.577 5.025 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.612 -16.881 3.858 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.037 -17.470 5.624 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.169 -16.972 6.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.158 -19.362 6.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.675 -18.737 6.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.579 -19.220 4.960 1.00 0.00 H new ATOM 238 N ASP A 16 -4.992 -13.201 8.601 1.00 0.00 N ATOM 239 CA ASP A 16 -5.184 -13.046 10.041 1.00 0.00 C ATOM 240 C ASP A 16 -6.101 -11.870 10.344 1.00 0.00 C ATOM 241 O ASP A 16 -6.534 -11.680 11.484 1.00 0.00 O ATOM 242 CB ASP A 16 -3.830 -12.827 10.721 1.00 0.00 C ATOM 243 CG ASP A 16 -3.168 -11.523 10.303 1.00 0.00 C ATOM 244 OD1 ASP A 16 -3.354 -11.097 9.145 1.00 0.00 O ATOM 245 OD2 ASP A 16 -2.457 -10.925 11.132 1.00 0.00 O ATOM 0 H ASP A 16 -4.287 -12.581 8.203 1.00 0.00 H new ATOM 0 HA ASP A 16 -5.648 -13.955 10.425 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.966 -12.830 11.802 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.168 -13.659 10.481 1.00 0.00 H new ATOM 250 N LYS A 17 -6.389 -11.089 9.310 1.00 0.00 N ATOM 251 CA LYS A 17 -7.184 -9.871 9.433 1.00 0.00 C ATOM 252 C LYS A 17 -6.496 -8.868 10.353 1.00 0.00 C ATOM 253 O LYS A 17 -7.143 -8.120 11.090 1.00 0.00 O ATOM 254 CB LYS A 17 -8.612 -10.176 9.899 1.00 0.00 C ATOM 255 CG LYS A 17 -9.412 -10.960 8.869 1.00 0.00 C ATOM 256 CD LYS A 17 -10.899 -10.940 9.165 1.00 0.00 C ATOM 257 CE LYS A 17 -11.686 -11.635 8.063 1.00 0.00 C ATOM 258 NZ LYS A 17 -13.158 -11.485 8.234 1.00 0.00 N ATOM 0 H LYS A 17 -6.077 -11.282 8.358 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.261 -9.419 8.444 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.573 -10.742 10.830 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.126 -9.240 10.117 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.235 -10.542 7.878 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -9.061 -11.992 8.847 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.090 -11.432 10.119 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.239 -9.909 9.265 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.392 -11.225 7.097 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.431 -12.695 8.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.649 -11.975 7.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.446 -11.899 9.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.408 -10.476 8.219 1.00 0.00 H new ATOM 272 N GLY A 18 -5.172 -8.857 10.286 1.00 0.00 N ATOM 273 CA GLY A 18 -4.400 -7.869 11.002 1.00 0.00 C ATOM 274 C GLY A 18 -4.370 -6.549 10.260 1.00 0.00 C ATOM 275 O GLY A 18 -4.298 -6.537 9.028 1.00 0.00 O ATOM 0 H GLY A 18 -4.618 -9.520 9.744 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.826 -7.721 11.994 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.382 -8.232 11.143 1.00 0.00 H new ATOM 279 N PRO A 19 -4.439 -5.422 10.987 1.00 0.00 N ATOM 280 CA PRO A 19 -4.461 -4.081 10.387 1.00 0.00 C ATOM 281 C PRO A 19 -3.232 -3.801 9.526 1.00 0.00 C ATOM 282 O PRO A 19 -2.100 -4.115 9.908 1.00 0.00 O ATOM 283 CB PRO A 19 -4.488 -3.138 11.595 1.00 0.00 C ATOM 284 CG PRO A 19 -4.995 -3.968 12.723 1.00 0.00 C ATOM 285 CD PRO A 19 -4.502 -5.361 12.456 1.00 0.00 C ATOM 0 HA PRO A 19 -5.312 -3.960 9.716 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -3.495 -2.745 11.810 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.137 -2.282 11.412 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -4.624 -3.598 13.679 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -6.084 -3.940 12.771 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.526 -5.536 12.908 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.180 -6.112 12.861 1.00 0.00 H new ATOM 293 N LEU A 20 -3.465 -3.209 8.365 1.00 0.00 N ATOM 294 CA LEU A 20 -2.394 -2.904 7.435 1.00 0.00 C ATOM 295 C LEU A 20 -1.717 -1.585 7.797 1.00 0.00 C ATOM 296 O LEU A 20 -2.381 -0.583 8.077 1.00 0.00 O ATOM 297 CB LEU A 20 -2.934 -2.845 6.001 1.00 0.00 C ATOM 298 CG LEU A 20 -3.566 -4.145 5.489 1.00 0.00 C ATOM 299 CD1 LEU A 20 -4.128 -3.953 4.090 1.00 0.00 C ATOM 300 CD2 LEU A 20 -2.549 -5.274 5.497 1.00 0.00 C ATOM 0 H LEU A 20 -4.392 -2.930 8.045 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.651 -3.699 7.500 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.677 -2.050 5.942 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.118 -2.569 5.333 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.385 -4.411 6.158 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.572 -4.887 3.745 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.890 -3.174 4.108 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.326 -3.661 3.413 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.017 -6.188 5.130 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.710 -5.012 4.853 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.190 -5.433 6.514 1.00 0.00 H new ATOM 312 N ARG A 21 -0.396 -1.608 7.806 1.00 0.00 N ATOM 313 CA ARG A 21 0.410 -0.426 8.054 1.00 0.00 C ATOM 314 C ARG A 21 0.584 0.331 6.742 1.00 0.00 C ATOM 315 O ARG A 21 1.126 -0.209 5.775 1.00 0.00 O ATOM 316 CB ARG A 21 1.764 -0.858 8.631 1.00 0.00 C ATOM 317 CG ARG A 21 2.695 0.279 9.019 1.00 0.00 C ATOM 318 CD ARG A 21 3.972 -0.268 9.645 1.00 0.00 C ATOM 319 NE ARG A 21 4.909 0.790 10.022 1.00 0.00 N ATOM 320 CZ ARG A 21 6.187 0.578 10.354 1.00 0.00 C ATOM 321 NH1 ARG A 21 6.679 -0.661 10.396 1.00 0.00 N ATOM 322 NH2 ARG A 21 6.960 1.609 10.672 1.00 0.00 N ATOM 0 H ARG A 21 0.151 -2.453 7.640 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.076 0.233 8.774 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.585 -1.476 9.511 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.270 -1.486 7.898 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.940 0.873 8.139 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.194 0.944 9.723 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.718 -0.855 10.528 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.457 -0.944 8.941 1.00 0.00 H new ATOM 0 HE ARG A 21 4.566 1.750 10.032 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.079 -1.456 10.174 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.655 -0.814 10.650 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.578 2.555 10.662 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.936 1.455 10.926 1.00 0.00 H new ATOM 336 N TYR A 22 0.103 1.564 6.702 1.00 0.00 N ATOM 337 CA TYR A 22 0.057 2.327 5.461 1.00 0.00 C ATOM 338 C TYR A 22 1.338 3.123 5.239 1.00 0.00 C ATOM 339 O TYR A 22 1.651 4.047 5.992 1.00 0.00 O ATOM 340 CB TYR A 22 -1.155 3.261 5.468 1.00 0.00 C ATOM 341 CG TYR A 22 -1.238 4.188 4.270 1.00 0.00 C ATOM 342 CD1 TYR A 22 -1.479 3.691 2.993 1.00 0.00 C ATOM 343 CD2 TYR A 22 -1.083 5.559 4.419 1.00 0.00 C ATOM 344 CE1 TYR A 22 -1.556 4.535 1.900 1.00 0.00 C ATOM 345 CE2 TYR A 22 -1.159 6.409 3.334 1.00 0.00 C ATOM 346 CZ TYR A 22 -1.397 5.894 2.078 1.00 0.00 C ATOM 347 OH TYR A 22 -1.473 6.740 0.994 1.00 0.00 O ATOM 0 H TYR A 22 -0.262 2.060 7.515 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.036 1.620 4.636 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.062 2.659 5.510 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.130 3.863 6.377 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.608 2.628 2.853 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.900 5.968 5.401 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.739 4.133 0.914 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.032 7.473 3.469 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.547 6.212 0.172 1.00 0.00 H new ATOM 357 N LEU A 23 2.073 2.751 4.202 1.00 0.00 N ATOM 358 CA LEU A 23 3.257 3.490 3.797 1.00 0.00 C ATOM 359 C LEU A 23 2.869 4.548 2.775 1.00 0.00 C ATOM 360 O LEU A 23 2.612 4.238 1.612 1.00 0.00 O ATOM 361 CB LEU A 23 4.324 2.555 3.210 1.00 0.00 C ATOM 362 CG LEU A 23 5.101 1.700 4.221 1.00 0.00 C ATOM 363 CD1 LEU A 23 4.209 0.644 4.857 1.00 0.00 C ATOM 364 CD2 LEU A 23 6.300 1.048 3.550 1.00 0.00 C ATOM 0 H LEU A 23 1.868 1.937 3.623 1.00 0.00 H new ATOM 0 HA LEU A 23 3.683 3.970 4.678 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.841 1.888 2.496 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.038 3.158 2.650 1.00 0.00 H new ATOM 0 HG LEU A 23 5.455 2.358 5.014 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.790 0.056 5.567 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.384 1.130 5.378 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.813 -0.012 4.082 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.841 0.445 4.279 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.959 0.411 2.734 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.961 1.820 3.156 1.00 0.00 H new ATOM 376 N GLU A 24 2.820 5.794 3.230 1.00 0.00 N ATOM 377 CA GLU A 24 2.367 6.915 2.408 1.00 0.00 C ATOM 378 C GLU A 24 3.219 7.088 1.151 1.00 0.00 C ATOM 379 O GLU A 24 2.694 7.248 0.052 1.00 0.00 O ATOM 380 CB GLU A 24 2.411 8.209 3.225 1.00 0.00 C ATOM 381 CG GLU A 24 1.677 8.124 4.554 1.00 0.00 C ATOM 382 CD GLU A 24 1.835 9.380 5.385 1.00 0.00 C ATOM 383 OE1 GLU A 24 2.947 9.619 5.901 1.00 0.00 O ATOM 384 OE2 GLU A 24 0.853 10.138 5.524 1.00 0.00 O ATOM 0 H GLU A 24 3.092 6.058 4.177 1.00 0.00 H new ATOM 0 HA GLU A 24 1.346 6.697 2.096 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.452 8.474 3.412 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.978 9.016 2.633 1.00 0.00 H new ATOM 0 HG2 GLU A 24 0.618 7.945 4.370 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.051 7.270 5.118 1.00 0.00 H new ATOM 391 N SER A 25 4.531 7.040 1.331 1.00 0.00 N ATOM 392 CA SER A 25 5.483 7.354 0.270 1.00 0.00 C ATOM 393 C SER A 25 5.294 6.488 -0.979 1.00 0.00 C ATOM 394 O SER A 25 5.212 7.002 -2.095 1.00 0.00 O ATOM 395 CB SER A 25 6.898 7.180 0.812 1.00 0.00 C ATOM 396 OG SER A 25 7.031 7.830 2.064 1.00 0.00 O ATOM 0 H SER A 25 4.968 6.782 2.216 1.00 0.00 H new ATOM 0 HA SER A 25 5.308 8.385 -0.037 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.125 6.119 0.920 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.618 7.590 0.104 1.00 0.00 H new ATOM 0 HG SER A 25 7.943 7.708 2.400 1.00 0.00 H new ATOM 402 N GLU A 26 5.213 5.177 -0.788 1.00 0.00 N ATOM 403 CA GLU A 26 5.173 4.252 -1.915 1.00 0.00 C ATOM 404 C GLU A 26 3.788 3.645 -2.122 1.00 0.00 C ATOM 405 O GLU A 26 3.633 2.752 -2.954 1.00 0.00 O ATOM 406 CB GLU A 26 6.199 3.131 -1.716 1.00 0.00 C ATOM 407 CG GLU A 26 7.643 3.578 -1.871 1.00 0.00 C ATOM 408 CD GLU A 26 7.949 4.103 -3.262 1.00 0.00 C ATOM 409 OE1 GLU A 26 7.644 3.398 -4.251 1.00 0.00 O ATOM 410 OE2 GLU A 26 8.492 5.221 -3.374 1.00 0.00 O ATOM 0 H GLU A 26 5.174 4.732 0.129 1.00 0.00 H new ATOM 0 HA GLU A 26 5.418 4.828 -2.807 1.00 0.00 H new ATOM 0 HB2 GLU A 26 6.067 2.704 -0.722 1.00 0.00 H new ATOM 0 HB3 GLU A 26 5.997 2.336 -2.434 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.859 4.356 -1.138 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.304 2.740 -1.650 1.00 0.00 H new ATOM 417 N GLN A 27 2.789 4.132 -1.386 1.00 0.00 N ATOM 418 CA GLN A 27 1.428 3.593 -1.480 1.00 0.00 C ATOM 419 C GLN A 27 1.430 2.087 -1.224 1.00 0.00 C ATOM 420 O GLN A 27 1.020 1.294 -2.074 1.00 0.00 O ATOM 421 CB GLN A 27 0.822 3.892 -2.857 1.00 0.00 C ATOM 422 CG GLN A 27 0.608 5.375 -3.128 1.00 0.00 C ATOM 423 CD GLN A 27 -0.525 5.966 -2.310 1.00 0.00 C ATOM 424 OE1 GLN A 27 -1.495 5.282 -1.988 1.00 0.00 O ATOM 425 NE2 GLN A 27 -0.414 7.241 -1.969 1.00 0.00 N ATOM 0 H GLN A 27 2.894 4.897 -0.719 1.00 0.00 H new ATOM 0 HA GLN A 27 0.817 4.077 -0.718 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.475 3.483 -3.627 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.134 3.375 -2.942 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.529 5.916 -2.909 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.398 5.519 -4.188 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.406 7.776 -2.255 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.149 7.688 -1.420 1.00 0.00 H new ATOM 434 N LEU A 28 1.911 1.696 -0.054 1.00 0.00 N ATOM 435 CA LEU A 28 2.021 0.286 0.286 1.00 0.00 C ATOM 436 C LEU A 28 1.234 -0.037 1.547 1.00 0.00 C ATOM 437 O LEU A 28 1.210 0.752 2.494 1.00 0.00 O ATOM 438 CB LEU A 28 3.484 -0.115 0.492 1.00 0.00 C ATOM 439 CG LEU A 28 4.385 0.004 -0.737 1.00 0.00 C ATOM 440 CD1 LEU A 28 5.818 -0.364 -0.380 1.00 0.00 C ATOM 441 CD2 LEU A 28 3.868 -0.880 -1.865 1.00 0.00 C ATOM 0 H LEU A 28 2.231 2.334 0.675 1.00 0.00 H new ATOM 0 HA LEU A 28 1.606 -0.280 -0.548 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.902 0.503 1.287 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.513 -1.147 0.842 1.00 0.00 H new ATOM 0 HG LEU A 28 4.370 1.039 -1.080 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.448 -0.275 -1.265 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.184 0.309 0.395 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.850 -1.390 -0.014 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.521 -0.783 -2.732 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.854 -1.919 -1.536 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.858 -0.571 -2.135 1.00 0.00 H new ATOM 453 N LEU A 29 0.599 -1.197 1.552 1.00 0.00 N ATOM 454 CA LEU A 29 -0.109 -1.676 2.727 1.00 0.00 C ATOM 455 C LEU A 29 0.563 -2.932 3.262 1.00 0.00 C ATOM 456 O LEU A 29 0.507 -3.993 2.642 1.00 0.00 O ATOM 457 CB LEU A 29 -1.571 -1.966 2.388 1.00 0.00 C ATOM 458 CG LEU A 29 -2.409 -0.743 2.015 1.00 0.00 C ATOM 459 CD1 LEU A 29 -3.799 -1.169 1.576 1.00 0.00 C ATOM 460 CD2 LEU A 29 -2.496 0.225 3.187 1.00 0.00 C ATOM 0 H LEU A 29 0.559 -1.827 0.751 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.078 -0.902 3.494 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -1.601 -2.673 1.559 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.035 -2.457 3.243 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.922 -0.233 1.184 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.384 -0.287 1.314 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.722 -1.824 0.709 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.291 -1.701 2.390 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.096 1.089 2.902 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.960 -0.274 4.038 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.494 0.555 3.462 1.00 0.00 H new ATOM 472 N VAL A 30 1.204 -2.810 4.412 1.00 0.00 N ATOM 473 CA VAL A 30 1.947 -3.920 4.987 1.00 0.00 C ATOM 474 C VAL A 30 1.351 -4.342 6.324 1.00 0.00 C ATOM 475 O VAL A 30 1.317 -3.563 7.270 1.00 0.00 O ATOM 476 CB VAL A 30 3.432 -3.541 5.197 1.00 0.00 C ATOM 477 CG1 VAL A 30 4.220 -4.711 5.770 1.00 0.00 C ATOM 478 CG2 VAL A 30 4.059 -3.061 3.895 1.00 0.00 C ATOM 0 H VAL A 30 1.225 -1.954 4.966 1.00 0.00 H new ATOM 0 HA VAL A 30 1.881 -4.751 4.285 1.00 0.00 H new ATOM 0 HB VAL A 30 3.468 -2.723 5.917 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.260 -4.416 5.907 1.00 0.00 H new ATOM 0 HG12 VAL A 30 3.795 -5.000 6.731 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.170 -5.555 5.082 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.103 -2.800 4.068 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.002 -3.854 3.150 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.521 -2.184 3.534 1.00 0.00 H new ATOM 488 N ASN A 31 0.876 -5.574 6.409 1.00 0.00 N ATOM 489 CA ASN A 31 0.399 -6.096 7.682 1.00 0.00 C ATOM 490 C ASN A 31 1.599 -6.456 8.531 1.00 0.00 C ATOM 491 O ASN A 31 2.355 -7.352 8.183 1.00 0.00 O ATOM 492 CB ASN A 31 -0.497 -7.324 7.482 1.00 0.00 C ATOM 493 CG ASN A 31 -0.892 -7.981 8.797 1.00 0.00 C ATOM 494 OD1 ASN A 31 -0.918 -7.341 9.848 1.00 0.00 O ATOM 495 ND2 ASN A 31 -1.212 -9.264 8.741 1.00 0.00 N ATOM 0 H ASN A 31 0.810 -6.224 5.626 1.00 0.00 H new ATOM 0 HA ASN A 31 -0.201 -5.334 8.179 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -1.397 -7.028 6.943 1.00 0.00 H new ATOM 0 HB3 ASN A 31 0.023 -8.051 6.859 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -1.493 -9.757 9.589 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -1.178 -9.760 7.850 1.00 0.00 H new ATOM 502 N GLU A 32 1.762 -5.763 9.649 1.00 0.00 N ATOM 503 CA GLU A 32 2.964 -5.896 10.467 1.00 0.00 C ATOM 504 C GLU A 32 2.959 -7.220 11.236 1.00 0.00 C ATOM 505 O GLU A 32 3.987 -7.672 11.737 1.00 0.00 O ATOM 506 CB GLU A 32 3.064 -4.712 11.434 1.00 0.00 C ATOM 507 CG GLU A 32 4.469 -4.466 11.959 1.00 0.00 C ATOM 508 CD GLU A 32 5.456 -4.187 10.848 1.00 0.00 C ATOM 509 OE1 GLU A 32 5.524 -3.030 10.385 1.00 0.00 O ATOM 510 OE2 GLU A 32 6.170 -5.124 10.436 1.00 0.00 O ATOM 0 H GLU A 32 1.077 -5.101 10.013 1.00 0.00 H new ATOM 0 HA GLU A 32 3.835 -5.895 9.811 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.712 -3.812 10.930 1.00 0.00 H new ATOM 0 HB3 GLU A 32 2.396 -4.886 12.278 1.00 0.00 H new ATOM 0 HG2 GLU A 32 4.454 -3.622 12.649 1.00 0.00 H new ATOM 0 HG3 GLU A 32 4.800 -5.336 12.526 1.00 0.00 H new ATOM 517 N ARG A 33 1.791 -7.847 11.304 1.00 0.00 N ATOM 518 CA ARG A 33 1.634 -9.100 12.032 1.00 0.00 C ATOM 519 C ARG A 33 2.194 -10.285 11.246 1.00 0.00 C ATOM 520 O ARG A 33 2.665 -11.262 11.828 1.00 0.00 O ATOM 521 CB ARG A 33 0.159 -9.319 12.363 1.00 0.00 C ATOM 522 CG ARG A 33 -0.344 -8.393 13.458 1.00 0.00 C ATOM 523 CD ARG A 33 -1.856 -8.232 13.424 1.00 0.00 C ATOM 524 NE ARG A 33 -2.551 -9.510 13.316 1.00 0.00 N ATOM 525 CZ ARG A 33 -3.428 -9.962 14.206 1.00 0.00 C ATOM 526 NH1 ARG A 33 -3.613 -9.316 15.348 1.00 0.00 N ATOM 527 NH2 ARG A 33 -4.089 -11.084 13.967 1.00 0.00 N ATOM 0 H ARG A 33 0.937 -7.507 10.863 1.00 0.00 H new ATOM 0 HA ARG A 33 2.205 -9.031 12.958 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.437 -9.167 11.463 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.011 -10.354 12.672 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.044 -8.785 14.430 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.126 -7.416 13.350 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.184 -7.719 14.328 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.132 -7.599 12.580 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.351 -10.095 12.505 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.081 -8.468 15.546 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.287 -9.666 16.029 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.924 -11.599 13.102 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.763 -11.434 14.648 1.00 0.00 H new ATOM 541 N LEU A 34 2.146 -10.195 9.927 1.00 0.00 N ATOM 542 CA LEU A 34 2.707 -11.234 9.071 1.00 0.00 C ATOM 543 C LEU A 34 3.892 -10.682 8.284 1.00 0.00 C ATOM 544 O LEU A 34 4.641 -11.429 7.657 1.00 0.00 O ATOM 545 CB LEU A 34 1.639 -11.771 8.111 1.00 0.00 C ATOM 546 CG LEU A 34 0.430 -12.432 8.780 1.00 0.00 C ATOM 547 CD1 LEU A 34 -0.576 -12.874 7.731 1.00 0.00 C ATOM 548 CD2 LEU A 34 0.871 -13.618 9.630 1.00 0.00 C ATOM 0 H LEU A 34 1.725 -9.414 9.423 1.00 0.00 H new ATOM 0 HA LEU A 34 3.052 -12.054 9.700 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.285 -10.948 7.490 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.105 -12.496 7.444 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.047 -11.701 9.433 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.430 -13.342 8.220 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.914 -12.007 7.163 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.107 -13.590 7.056 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.001 -14.075 10.097 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.371 -14.352 8.998 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.559 -13.276 10.403 1.00 0.00 H new ATOM 560 N ASN A 35 4.037 -9.361 8.344 1.00 0.00 N ATOM 561 CA ASN A 35 5.071 -8.624 7.621 1.00 0.00 C ATOM 562 C ASN A 35 5.021 -8.944 6.129 1.00 0.00 C ATOM 563 O ASN A 35 6.017 -9.312 5.505 1.00 0.00 O ATOM 564 CB ASN A 35 6.458 -8.898 8.207 1.00 0.00 C ATOM 565 CG ASN A 35 7.464 -7.841 7.797 1.00 0.00 C ATOM 566 OD1 ASN A 35 8.185 -7.997 6.816 1.00 0.00 O ATOM 567 ND2 ASN A 35 7.505 -6.745 8.538 1.00 0.00 N ATOM 0 H ASN A 35 3.430 -8.763 8.905 1.00 0.00 H new ATOM 0 HA ASN A 35 4.873 -7.559 7.740 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.392 -8.934 9.294 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.805 -9.877 7.876 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.152 -5.993 8.301 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.890 -6.652 9.346 1.00 0.00 H new ATOM 574 N LEU A 36 3.830 -8.792 5.567 1.00 0.00 N ATOM 575 CA LEU A 36 3.609 -8.996 4.145 1.00 0.00 C ATOM 576 C LEU A 36 3.134 -7.693 3.530 1.00 0.00 C ATOM 577 O LEU A 36 2.458 -6.905 4.196 1.00 0.00 O ATOM 578 CB LEU A 36 2.565 -10.098 3.909 1.00 0.00 C ATOM 579 CG LEU A 36 2.940 -11.486 4.435 1.00 0.00 C ATOM 580 CD1 LEU A 36 1.814 -12.475 4.177 1.00 0.00 C ATOM 581 CD2 LEU A 36 4.230 -11.971 3.793 1.00 0.00 C ATOM 0 H LEU A 36 2.992 -8.524 6.084 1.00 0.00 H new ATOM 0 HA LEU A 36 4.543 -9.309 3.679 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.628 -9.793 4.376 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.378 -10.173 2.838 1.00 0.00 H new ATOM 0 HG LEU A 36 3.097 -11.414 5.511 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.097 -13.456 4.557 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.910 -12.137 4.683 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.627 -12.541 3.105 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.480 -12.959 4.180 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.100 -12.027 2.712 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.036 -11.276 4.026 1.00 0.00 H new ATOM 593 N ALA A 37 3.448 -7.477 2.265 1.00 0.00 N ATOM 594 CA ALA A 37 3.178 -6.194 1.643 1.00 0.00 C ATOM 595 C ALA A 37 2.237 -6.327 0.462 1.00 0.00 C ATOM 596 O ALA A 37 2.444 -7.153 -0.431 1.00 0.00 O ATOM 597 CB ALA A 37 4.476 -5.542 1.201 1.00 0.00 C ATOM 0 H ALA A 37 3.886 -8.166 1.654 1.00 0.00 H new ATOM 0 HA ALA A 37 2.690 -5.565 2.387 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.260 -4.580 0.736 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.120 -5.390 2.067 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.981 -6.187 0.482 1.00 0.00 H new ATOM 603 N TYR A 38 1.196 -5.513 0.483 1.00 0.00 N ATOM 604 CA TYR A 38 0.237 -5.445 -0.600 1.00 0.00 C ATOM 605 C TYR A 38 0.398 -4.120 -1.330 1.00 0.00 C ATOM 606 O TYR A 38 0.627 -3.082 -0.706 1.00 0.00 O ATOM 607 CB TYR A 38 -1.188 -5.587 -0.060 1.00 0.00 C ATOM 608 CG TYR A 38 -1.421 -6.880 0.692 1.00 0.00 C ATOM 609 CD1 TYR A 38 -1.763 -8.043 0.018 1.00 0.00 C ATOM 610 CD2 TYR A 38 -1.290 -6.935 2.073 1.00 0.00 C ATOM 611 CE1 TYR A 38 -1.971 -9.226 0.699 1.00 0.00 C ATOM 612 CE2 TYR A 38 -1.492 -8.115 2.762 1.00 0.00 C ATOM 613 CZ TYR A 38 -1.834 -9.256 2.070 1.00 0.00 C ATOM 614 OH TYR A 38 -2.032 -10.435 2.751 1.00 0.00 O ATOM 0 H TYR A 38 0.993 -4.879 1.256 1.00 0.00 H new ATOM 0 HA TYR A 38 0.420 -6.264 -1.295 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.403 -4.747 0.601 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.891 -5.527 -0.891 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -1.868 -8.023 -1.057 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -1.026 -6.041 2.618 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -2.240 -10.123 0.160 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.383 -8.143 3.836 1.00 0.00 H new ATOM 0 HH TYR A 38 -2.399 -10.242 3.639 1.00 0.00 H new ATOM 624 N ARG A 39 0.290 -4.160 -2.644 1.00 0.00 N ATOM 625 CA ARG A 39 0.523 -2.976 -3.455 1.00 0.00 C ATOM 626 C ARG A 39 -0.776 -2.231 -3.724 1.00 0.00 C ATOM 627 O ARG A 39 -1.820 -2.844 -3.960 1.00 0.00 O ATOM 628 CB ARG A 39 1.175 -3.368 -4.783 1.00 0.00 C ATOM 629 CG ARG A 39 2.556 -3.988 -4.637 1.00 0.00 C ATOM 630 CD ARG A 39 3.107 -4.441 -5.980 1.00 0.00 C ATOM 631 NE ARG A 39 3.183 -3.341 -6.943 1.00 0.00 N ATOM 632 CZ ARG A 39 2.937 -3.465 -8.248 1.00 0.00 C ATOM 633 NH1 ARG A 39 2.619 -4.651 -8.763 1.00 0.00 N ATOM 634 NH2 ARG A 39 2.989 -2.395 -9.036 1.00 0.00 N ATOM 0 H ARG A 39 0.043 -4.996 -3.174 1.00 0.00 H new ATOM 0 HA ARG A 39 1.191 -2.316 -2.902 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.525 -4.073 -5.301 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.251 -2.482 -5.414 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.236 -3.263 -4.189 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.504 -4.839 -3.958 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.100 -4.868 -5.839 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.474 -5.232 -6.383 1.00 0.00 H new ATOM 0 HE ARG A 39 3.441 -2.418 -6.593 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.562 -5.471 -8.159 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.432 -4.740 -9.762 1.00 0.00 H new ATOM 0 HH21 ARG A 39 3.217 -1.482 -8.642 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.801 -2.487 -10.034 1.00 0.00 H new ATOM 648 N ILE A 40 -0.710 -0.907 -3.678 1.00 0.00 N ATOM 649 CA ILE A 40 -1.828 -0.081 -4.091 1.00 0.00 C ATOM 650 C ILE A 40 -1.579 0.409 -5.510 1.00 0.00 C ATOM 651 O ILE A 40 -0.661 1.192 -5.754 1.00 0.00 O ATOM 652 CB ILE A 40 -2.040 1.126 -3.152 1.00 0.00 C ATOM 653 CG1 ILE A 40 -2.262 0.645 -1.714 1.00 0.00 C ATOM 654 CG2 ILE A 40 -3.227 1.960 -3.621 1.00 0.00 C ATOM 655 CD1 ILE A 40 -2.406 1.772 -0.714 1.00 0.00 C ATOM 0 H ILE A 40 0.107 -0.386 -3.359 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.733 -0.687 -4.046 1.00 0.00 H new ATOM 0 HB ILE A 40 -1.146 1.750 -3.178 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -3.158 0.025 -1.681 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -1.425 0.012 -1.418 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -3.364 2.807 -2.949 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -3.039 2.324 -4.631 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -4.127 1.345 -3.618 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -2.560 1.357 0.282 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.501 2.380 -0.718 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -3.260 2.392 -0.985 1.00 0.00 H new ATOM 667 N ASP A 41 -2.382 -0.069 -6.446 1.00 0.00 N ATOM 668 CA ASP A 41 -2.189 0.252 -7.853 1.00 0.00 C ATOM 669 C ASP A 41 -3.483 0.798 -8.436 1.00 0.00 C ATOM 670 O ASP A 41 -4.538 0.184 -8.280 1.00 0.00 O ATOM 671 CB ASP A 41 -1.746 -1.003 -8.612 1.00 0.00 C ATOM 672 CG ASP A 41 -1.337 -0.724 -10.043 1.00 0.00 C ATOM 673 OD1 ASP A 41 -2.222 -0.679 -10.925 1.00 0.00 O ATOM 674 OD2 ASP A 41 -0.123 -0.573 -10.299 1.00 0.00 O ATOM 0 H ASP A 41 -3.175 -0.682 -6.258 1.00 0.00 H new ATOM 0 HA ASP A 41 -1.414 1.012 -7.951 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -0.909 -1.462 -8.085 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -2.560 -1.728 -8.609 1.00 0.00 H new ATOM 679 N ASP A 42 -3.405 1.978 -9.062 1.00 0.00 N ATOM 680 CA ASP A 42 -4.578 2.637 -9.651 1.00 0.00 C ATOM 681 C ASP A 42 -5.587 3.028 -8.561 1.00 0.00 C ATOM 682 O ASP A 42 -6.729 3.402 -8.835 1.00 0.00 O ATOM 683 CB ASP A 42 -5.220 1.722 -10.712 1.00 0.00 C ATOM 684 CG ASP A 42 -6.393 2.361 -11.430 1.00 0.00 C ATOM 685 OD1 ASP A 42 -6.244 3.491 -11.946 1.00 0.00 O ATOM 686 OD2 ASP A 42 -7.470 1.728 -11.498 1.00 0.00 O ATOM 0 H ASP A 42 -2.536 2.500 -9.174 1.00 0.00 H new ATOM 0 HA ASP A 42 -4.258 3.555 -10.143 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -4.464 1.443 -11.445 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -5.555 0.802 -10.233 1.00 0.00 H new ATOM 691 N GLY A 43 -5.138 2.984 -7.315 1.00 0.00 N ATOM 692 CA GLY A 43 -6.016 3.277 -6.202 1.00 0.00 C ATOM 693 C GLY A 43 -6.696 2.032 -5.681 1.00 0.00 C ATOM 694 O GLY A 43 -7.582 2.105 -4.830 1.00 0.00 O ATOM 0 H GLY A 43 -4.180 2.750 -7.055 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -5.443 3.741 -5.399 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -6.770 3.999 -6.514 1.00 0.00 H new ATOM 698 N ILE A 44 -6.280 0.885 -6.197 1.00 0.00 N ATOM 699 CA ILE A 44 -6.825 -0.391 -5.768 1.00 0.00 C ATOM 700 C ILE A 44 -5.797 -1.141 -4.933 1.00 0.00 C ATOM 701 O ILE A 44 -4.715 -1.484 -5.420 1.00 0.00 O ATOM 702 CB ILE A 44 -7.232 -1.276 -6.968 1.00 0.00 C ATOM 703 CG1 ILE A 44 -8.244 -0.546 -7.854 1.00 0.00 C ATOM 704 CG2 ILE A 44 -7.806 -2.599 -6.481 1.00 0.00 C ATOM 705 CD1 ILE A 44 -8.653 -1.328 -9.084 1.00 0.00 C ATOM 0 H ILE A 44 -5.562 0.814 -6.918 1.00 0.00 H new ATOM 0 HA ILE A 44 -7.716 -0.180 -5.176 1.00 0.00 H new ATOM 0 HB ILE A 44 -6.342 -1.483 -7.562 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -9.133 -0.321 -7.265 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -7.819 0.408 -8.166 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -8.088 -3.211 -7.338 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -7.056 -3.125 -5.890 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -8.685 -2.410 -5.866 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -9.371 -0.747 -9.662 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -7.774 -1.530 -9.696 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -9.109 -2.271 -8.781 1.00 0.00 H new ATOM 717 N PRO A 45 -6.101 -1.367 -3.650 1.00 0.00 N ATOM 718 CA PRO A 45 -5.260 -2.174 -2.775 1.00 0.00 C ATOM 719 C PRO A 45 -5.354 -3.648 -3.139 1.00 0.00 C ATOM 720 O PRO A 45 -6.370 -4.297 -2.872 1.00 0.00 O ATOM 721 CB PRO A 45 -5.828 -1.928 -1.370 1.00 0.00 C ATOM 722 CG PRO A 45 -6.800 -0.804 -1.517 1.00 0.00 C ATOM 723 CD PRO A 45 -7.273 -0.845 -2.941 1.00 0.00 C ATOM 0 HA PRO A 45 -4.206 -1.908 -2.854 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -6.319 -2.822 -0.984 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -5.036 -1.671 -0.667 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -7.635 -0.918 -0.826 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -6.327 0.152 -1.291 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -8.142 -1.492 -3.062 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -7.559 0.143 -3.302 1.00 0.00 H new ATOM 731 N VAL A 46 -4.311 -4.162 -3.776 1.00 0.00 N ATOM 732 CA VAL A 46 -4.291 -5.551 -4.205 1.00 0.00 C ATOM 733 C VAL A 46 -4.051 -6.469 -3.013 1.00 0.00 C ATOM 734 O VAL A 46 -2.912 -6.703 -2.614 1.00 0.00 O ATOM 735 CB VAL A 46 -3.206 -5.803 -5.279 1.00 0.00 C ATOM 736 CG1 VAL A 46 -3.258 -7.240 -5.781 1.00 0.00 C ATOM 737 CG2 VAL A 46 -3.358 -4.820 -6.432 1.00 0.00 C ATOM 0 H VAL A 46 -3.468 -3.637 -4.007 1.00 0.00 H new ATOM 0 HA VAL A 46 -5.263 -5.770 -4.646 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.230 -5.645 -4.820 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -2.485 -7.390 -6.535 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -3.090 -7.923 -4.948 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.236 -7.437 -6.220 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -2.587 -5.012 -7.178 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -4.341 -4.942 -6.887 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -3.255 -3.801 -6.058 1.00 0.00 H new ATOM 747 N LEU A 47 -5.137 -6.977 -2.444 1.00 0.00 N ATOM 748 CA LEU A 47 -5.063 -7.810 -1.251 1.00 0.00 C ATOM 749 C LEU A 47 -4.988 -9.285 -1.616 1.00 0.00 C ATOM 750 O LEU A 47 -5.509 -10.144 -0.909 1.00 0.00 O ATOM 751 CB LEU A 47 -6.272 -7.550 -0.346 1.00 0.00 C ATOM 752 CG LEU A 47 -6.409 -6.111 0.156 1.00 0.00 C ATOM 753 CD1 LEU A 47 -7.659 -5.955 1.006 1.00 0.00 C ATOM 754 CD2 LEU A 47 -5.174 -5.696 0.944 1.00 0.00 C ATOM 0 H LEU A 47 -6.084 -6.825 -2.792 1.00 0.00 H new ATOM 0 HA LEU A 47 -4.153 -7.547 -0.712 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -7.178 -7.816 -0.891 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -6.211 -8.215 0.516 1.00 0.00 H new ATOM 0 HG LEU A 47 -6.499 -5.457 -0.711 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -7.737 -4.925 1.353 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -8.537 -6.205 0.411 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -7.601 -6.623 1.865 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -5.292 -4.670 1.292 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -5.050 -6.358 1.801 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -4.294 -5.763 0.304 1.00 0.00 H new ATOM 766 N LEU A 48 -4.309 -9.571 -2.706 1.00 0.00 N ATOM 767 CA LEU A 48 -4.136 -10.942 -3.154 1.00 0.00 C ATOM 768 C LEU A 48 -2.952 -11.575 -2.442 1.00 0.00 C ATOM 769 O LEU A 48 -1.830 -11.085 -2.544 1.00 0.00 O ATOM 770 CB LEU A 48 -3.928 -10.993 -4.669 1.00 0.00 C ATOM 771 CG LEU A 48 -5.121 -10.529 -5.511 1.00 0.00 C ATOM 772 CD1 LEU A 48 -4.786 -10.590 -6.996 1.00 0.00 C ATOM 773 CD2 LEU A 48 -6.349 -11.375 -5.207 1.00 0.00 C ATOM 0 H LEU A 48 -3.865 -8.872 -3.302 1.00 0.00 H new ATOM 0 HA LEU A 48 -5.039 -11.502 -2.912 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.065 -10.377 -4.921 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -3.682 -12.017 -4.951 1.00 0.00 H new ATOM 0 HG LEU A 48 -5.342 -9.494 -5.251 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.646 -10.257 -7.577 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.934 -9.942 -7.204 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -4.538 -11.615 -7.271 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -7.187 -11.032 -5.814 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.138 -12.419 -5.438 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -6.603 -11.281 -4.151 1.00 0.00 H new ATOM 785 N ILE A 49 -3.208 -12.658 -1.725 1.00 0.00 N ATOM 786 CA ILE A 49 -2.161 -13.356 -0.986 1.00 0.00 C ATOM 787 C ILE A 49 -1.098 -13.892 -1.939 1.00 0.00 C ATOM 788 O ILE A 49 0.087 -13.911 -1.623 1.00 0.00 O ATOM 789 CB ILE A 49 -2.753 -14.522 -0.162 1.00 0.00 C ATOM 790 CG1 ILE A 49 -3.910 -14.016 0.711 1.00 0.00 C ATOM 791 CG2 ILE A 49 -1.680 -15.168 0.704 1.00 0.00 C ATOM 792 CD1 ILE A 49 -4.664 -15.116 1.423 1.00 0.00 C ATOM 0 H ILE A 49 -4.134 -13.076 -1.637 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.701 -12.641 -0.304 1.00 0.00 H new ATOM 0 HB ILE A 49 -3.134 -15.275 -0.852 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -3.516 -13.320 1.452 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -4.606 -13.457 0.086 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.118 -15.986 1.276 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.884 -15.555 0.068 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.270 -14.426 1.389 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.466 -14.680 2.019 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -5.089 -15.800 0.689 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -3.982 -15.661 2.075 1.00 0.00 H new ATOM 804 N ASP A 50 -1.540 -14.307 -3.118 1.00 0.00 N ATOM 805 CA ASP A 50 -0.642 -14.814 -4.154 1.00 0.00 C ATOM 806 C ASP A 50 0.296 -13.717 -4.657 1.00 0.00 C ATOM 807 O ASP A 50 1.420 -13.986 -5.083 1.00 0.00 O ATOM 808 CB ASP A 50 -1.466 -15.379 -5.310 1.00 0.00 C ATOM 809 CG ASP A 50 -0.617 -15.890 -6.453 1.00 0.00 C ATOM 810 OD1 ASP A 50 0.147 -16.856 -6.246 1.00 0.00 O ATOM 811 OD2 ASP A 50 -0.729 -15.339 -7.569 1.00 0.00 O ATOM 0 H ASP A 50 -2.524 -14.303 -3.385 1.00 0.00 H new ATOM 0 HA ASP A 50 -0.027 -15.605 -3.725 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -2.091 -16.191 -4.939 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.137 -14.605 -5.682 1.00 0.00 H new ATOM 816 N GLU A 51 -0.171 -12.475 -4.585 1.00 0.00 N ATOM 817 CA GLU A 51 0.623 -11.328 -5.009 1.00 0.00 C ATOM 818 C GLU A 51 1.376 -10.723 -3.833 1.00 0.00 C ATOM 819 O GLU A 51 2.243 -9.863 -4.009 1.00 0.00 O ATOM 820 CB GLU A 51 -0.267 -10.270 -5.662 1.00 0.00 C ATOM 821 CG GLU A 51 -0.465 -10.487 -7.152 1.00 0.00 C ATOM 822 CD GLU A 51 0.792 -10.186 -7.946 1.00 0.00 C ATOM 823 OE1 GLU A 51 1.763 -10.971 -7.863 1.00 0.00 O ATOM 824 OE2 GLU A 51 0.821 -9.154 -8.650 1.00 0.00 O ATOM 0 H GLU A 51 -1.099 -12.237 -4.235 1.00 0.00 H new ATOM 0 HA GLU A 51 1.351 -11.677 -5.742 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -1.240 -10.269 -5.170 1.00 0.00 H new ATOM 0 HB3 GLU A 51 0.173 -9.286 -5.501 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -0.767 -11.519 -7.330 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -1.277 -9.852 -7.505 1.00 0.00 H new ATOM 831 N ALA A 52 1.044 -11.174 -2.634 1.00 0.00 N ATOM 832 CA ALA A 52 1.692 -10.684 -1.433 1.00 0.00 C ATOM 833 C ALA A 52 3.123 -11.192 -1.363 1.00 0.00 C ATOM 834 O ALA A 52 3.382 -12.384 -1.525 1.00 0.00 O ATOM 835 CB ALA A 52 0.919 -11.103 -0.190 1.00 0.00 C ATOM 0 H ALA A 52 0.327 -11.881 -2.469 1.00 0.00 H new ATOM 0 HA ALA A 52 1.707 -9.595 -1.472 1.00 0.00 H new ATOM 0 HB1 ALA A 52 1.425 -10.724 0.698 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.091 -10.695 -0.235 1.00 0.00 H new ATOM 0 HB3 ALA A 52 0.869 -12.191 -0.142 1.00 0.00 H new ATOM 841 N THR A 53 4.051 -10.282 -1.152 1.00 0.00 N ATOM 842 CA THR A 53 5.447 -10.643 -1.038 1.00 0.00 C ATOM 843 C THR A 53 5.915 -10.381 0.386 1.00 0.00 C ATOM 844 O THR A 53 5.401 -9.473 1.051 1.00 0.00 O ATOM 845 CB THR A 53 6.302 -9.827 -2.025 1.00 0.00 C ATOM 846 OG1 THR A 53 5.617 -9.732 -3.285 1.00 0.00 O ATOM 847 CG2 THR A 53 7.662 -10.472 -2.237 1.00 0.00 C ATOM 0 H THR A 53 3.862 -9.284 -1.056 1.00 0.00 H new ATOM 0 HA THR A 53 5.561 -11.700 -1.278 1.00 0.00 H new ATOM 0 HB THR A 53 6.455 -8.833 -1.605 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.159 -9.211 -3.914 1.00 0.00 H new ATOM 0 HG21 THR A 53 8.243 -9.874 -2.939 1.00 0.00 H new ATOM 0 HG22 THR A 53 8.190 -10.529 -1.285 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.530 -11.476 -2.640 1.00 0.00 H new ATOM 855 N GLU A 54 6.856 -11.182 0.866 1.00 0.00 N ATOM 856 CA GLU A 54 7.405 -10.981 2.196 1.00 0.00 C ATOM 857 C GLU A 54 8.178 -9.674 2.206 1.00 0.00 C ATOM 858 O GLU A 54 9.078 -9.470 1.387 1.00 0.00 O ATOM 859 CB GLU A 54 8.302 -12.156 2.596 1.00 0.00 C ATOM 860 CG GLU A 54 7.585 -13.496 2.548 1.00 0.00 C ATOM 861 CD GLU A 54 8.466 -14.648 2.977 1.00 0.00 C ATOM 862 OE1 GLU A 54 9.536 -14.847 2.364 1.00 0.00 O ATOM 863 OE2 GLU A 54 8.097 -15.367 3.929 1.00 0.00 O ATOM 0 H GLU A 54 7.252 -11.972 0.357 1.00 0.00 H new ATOM 0 HA GLU A 54 6.597 -10.930 2.926 1.00 0.00 H new ATOM 0 HB2 GLU A 54 9.166 -12.189 1.932 1.00 0.00 H new ATOM 0 HB3 GLU A 54 8.681 -11.989 3.604 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.707 -13.456 3.193 1.00 0.00 H new ATOM 0 HG3 GLU A 54 7.228 -13.676 1.534 1.00 0.00 H new ATOM 870 N TRP A 55 7.820 -8.786 3.113 1.00 0.00 N ATOM 871 CA TRP A 55 8.306 -7.422 3.054 1.00 0.00 C ATOM 872 C TRP A 55 9.660 -7.269 3.732 1.00 0.00 C ATOM 873 O TRP A 55 9.952 -7.910 4.739 1.00 0.00 O ATOM 874 CB TRP A 55 7.288 -6.464 3.680 1.00 0.00 C ATOM 875 CG TRP A 55 7.649 -5.016 3.526 1.00 0.00 C ATOM 876 CD1 TRP A 55 7.729 -4.080 4.516 1.00 0.00 C ATOM 877 CD2 TRP A 55 7.988 -4.338 2.310 1.00 0.00 C ATOM 878 NE1 TRP A 55 8.089 -2.863 3.989 1.00 0.00 N ATOM 879 CE2 TRP A 55 8.259 -2.997 2.639 1.00 0.00 C ATOM 880 CE3 TRP A 55 8.094 -4.737 0.977 1.00 0.00 C ATOM 881 CZ2 TRP A 55 8.623 -2.054 1.679 1.00 0.00 C ATOM 882 CZ3 TRP A 55 8.454 -3.802 0.026 1.00 0.00 C ATOM 883 CH2 TRP A 55 8.719 -2.475 0.382 1.00 0.00 C ATOM 0 H TRP A 55 7.197 -8.984 3.896 1.00 0.00 H new ATOM 0 HA TRP A 55 8.436 -7.169 2.002 1.00 0.00 H new ATOM 0 HB2 TRP A 55 6.313 -6.637 3.225 1.00 0.00 H new ATOM 0 HB3 TRP A 55 7.190 -6.694 4.741 1.00 0.00 H new ATOM 0 HD1 TRP A 55 7.537 -4.268 5.562 1.00 0.00 H new ATOM 0 HE1 TRP A 55 8.210 -2.000 4.519 1.00 0.00 H new ATOM 0 HE3 TRP A 55 7.898 -5.760 0.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 8.822 -1.028 1.950 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 8.532 -4.100 -1.009 1.00 0.00 H new ATOM 0 HH2 TRP A 55 9.005 -1.769 -0.384 1.00 0.00 H new