USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=11 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 Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -147:sc= 0.389 (180deg=-0.239) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -109:sc= -2.86! (180deg=-6.06!) USER MOD Single : A 38 TYR OH : rot 180:sc= -0.0182 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 161:sc= -0.172 (180deg=-0.672) USER MOD Single : A 46 SER OG : rot 171:sc= -1.53! USER MOD Single : A 50 ASN : amide:sc= -2.4 K(o=-2.4,f=-3.2!) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -3.08! C(o=-3.1!,f=-6.7!) USER MOD Single : A 60 CYS SG : rot 180:sc= -0.508 USER MOD Single : A 69 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 71 GLN : amide:sc= -0.15 X(o=-0.15,f=-0.53) USER MOD Single : B 5 GLN :FLIP amide:sc= -1.09 F(o=-3.8!,f=-1.1) USER MOD Single : B 6 THR OG1 : rot 22:sc= -0.0716 USER MOD ----------------------------------------------------------------- ATOM 179 N GLU A 19 -10.752 -6.693 1.944 1.00 0.00 N ATOM 180 CA GLU A 19 -10.010 -7.931 1.729 1.00 0.00 C ATOM 181 C GLU A 19 -8.511 -7.679 1.597 1.00 0.00 C ATOM 182 O GLU A 19 -8.086 -6.683 1.012 1.00 0.00 O ATOM 183 CB GLU A 19 -10.513 -8.626 0.477 1.00 0.00 C ATOM 184 CG GLU A 19 -9.900 -9.998 0.270 1.00 0.00 C ATOM 185 CD GLU A 19 -10.205 -10.965 1.401 1.00 0.00 C ATOM 186 OE1 GLU A 19 -10.971 -10.596 2.315 1.00 0.00 O ATOM 187 OE2 GLU A 19 -9.680 -12.099 1.366 1.00 0.00 O ATOM 0 HA GLU A 19 -10.173 -8.565 2.601 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -11.597 -8.724 0.534 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -10.294 -8.003 -0.390 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.269 -10.416 -0.667 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.820 -9.895 0.170 1.00 0.00 H new ATOM 194 N GLU A 20 -7.717 -8.601 2.133 1.00 0.00 N ATOM 195 CA GLU A 20 -6.265 -8.496 2.065 1.00 0.00 C ATOM 196 C GLU A 20 -5.754 -8.954 0.701 1.00 0.00 C ATOM 197 O GLU A 20 -6.021 -10.078 0.273 1.00 0.00 O ATOM 198 CB GLU A 20 -5.624 -9.334 3.173 1.00 0.00 C ATOM 199 CG GLU A 20 -5.984 -8.865 4.571 1.00 0.00 C ATOM 200 CD GLU A 20 -5.425 -9.764 5.655 1.00 0.00 C ATOM 201 OE1 GLU A 20 -4.187 -9.913 5.724 1.00 0.00 O ATOM 202 OE2 GLU A 20 -6.226 -10.322 6.434 1.00 0.00 O ATOM 0 H GLU A 20 -8.056 -9.430 2.620 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.989 -7.451 2.204 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.932 -10.373 3.056 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -4.540 -9.308 3.057 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.609 -7.852 4.717 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.069 -8.821 4.666 1.00 0.00 H new ATOM 209 N TYR A 21 -5.016 -8.079 0.026 1.00 0.00 N ATOM 210 CA TYR A 21 -4.462 -8.390 -1.288 1.00 0.00 C ATOM 211 C TYR A 21 -2.992 -8.782 -1.183 1.00 0.00 C ATOM 212 O TYR A 21 -2.270 -8.284 -0.322 1.00 0.00 O ATOM 213 CB TYR A 21 -4.628 -7.199 -2.235 1.00 0.00 C ATOM 214 CG TYR A 21 -6.037 -7.028 -2.764 1.00 0.00 C ATOM 215 CD1 TYR A 21 -7.142 -7.156 -1.929 1.00 0.00 C ATOM 216 CD2 TYR A 21 -6.262 -6.745 -4.105 1.00 0.00 C ATOM 217 CE1 TYR A 21 -8.427 -7.004 -2.414 1.00 0.00 C ATOM 218 CE2 TYR A 21 -7.544 -6.592 -4.598 1.00 0.00 C ATOM 219 CZ TYR A 21 -8.622 -6.723 -3.750 1.00 0.00 C ATOM 220 OH TYR A 21 -9.899 -6.572 -4.237 1.00 0.00 O ATOM 0 H TYR A 21 -4.787 -7.146 0.368 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.012 -9.239 -1.693 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.333 -6.289 -1.713 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.946 -7.319 -3.077 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -6.993 -7.378 -0.883 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.420 -6.643 -4.774 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -9.273 -7.105 -1.751 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -7.700 -6.371 -5.643 1.00 0.00 H new ATOM 0 HH TYR A 21 -9.862 -6.376 -5.197 1.00 0.00 H new ATOM 230 N VAL A 22 -2.559 -9.689 -2.056 1.00 0.00 N ATOM 231 CA VAL A 22 -1.176 -10.160 -2.054 1.00 0.00 C ATOM 232 C VAL A 22 -0.186 -9.008 -2.182 1.00 0.00 C ATOM 233 O VAL A 22 0.810 -8.957 -1.459 1.00 0.00 O ATOM 234 CB VAL A 22 -0.926 -11.172 -3.188 1.00 0.00 C ATOM 235 CG1 VAL A 22 0.500 -11.699 -3.135 1.00 0.00 C ATOM 236 CG2 VAL A 22 -1.927 -12.316 -3.114 1.00 0.00 C ATOM 0 H VAL A 22 -3.146 -10.113 -2.774 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.018 -10.652 -1.094 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.062 -10.660 -4.140 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.655 -12.412 -3.945 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.199 -10.869 -3.244 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.670 -12.194 -2.179 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.735 -13.021 -3.923 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -1.826 -12.827 -2.156 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.938 -11.921 -3.210 1.00 0.00 H new ATOM 246 N VAL A 23 -0.469 -8.087 -3.098 1.00 0.00 N ATOM 247 CA VAL A 23 0.390 -6.925 -3.319 1.00 0.00 C ATOM 248 C VAL A 23 1.746 -7.329 -3.893 1.00 0.00 C ATOM 249 O VAL A 23 2.313 -8.355 -3.517 1.00 0.00 O ATOM 250 CB VAL A 23 0.610 -6.140 -2.016 1.00 0.00 C ATOM 251 CG1 VAL A 23 1.333 -4.831 -2.290 1.00 0.00 C ATOM 252 CG2 VAL A 23 -0.715 -5.897 -1.319 1.00 0.00 C ATOM 0 H VAL A 23 -1.290 -8.122 -3.702 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.124 -6.290 -4.040 1.00 0.00 H new ATOM 0 HB VAL A 23 1.240 -6.734 -1.354 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.478 -4.292 -1.354 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.303 -5.039 -2.743 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.738 -4.222 -2.970 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.545 -5.340 -0.398 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.371 -5.323 -1.974 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.183 -6.853 -1.084 1.00 0.00 H new ATOM 262 N GLU A 24 2.257 -6.513 -4.812 1.00 0.00 N ATOM 263 CA GLU A 24 3.542 -6.784 -5.448 1.00 0.00 C ATOM 264 C GLU A 24 4.713 -6.257 -4.618 1.00 0.00 C ATOM 265 O GLU A 24 5.579 -7.027 -4.200 1.00 0.00 O ATOM 266 CB GLU A 24 3.579 -6.161 -6.841 1.00 0.00 C ATOM 267 CG GLU A 24 4.797 -6.574 -7.646 1.00 0.00 C ATOM 268 CD GLU A 24 4.746 -8.029 -8.072 1.00 0.00 C ATOM 269 OE1 GLU A 24 3.799 -8.404 -8.795 1.00 0.00 O ATOM 270 OE2 GLU A 24 5.653 -8.793 -7.683 1.00 0.00 O ATOM 0 H GLU A 24 1.800 -5.659 -5.132 1.00 0.00 H new ATOM 0 HA GLU A 24 3.646 -7.866 -5.524 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.678 -6.447 -7.384 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.564 -5.075 -6.747 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.875 -5.942 -8.531 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.695 -6.404 -7.053 1.00 0.00 H new ATOM 277 N LYS A 25 4.745 -4.941 -4.399 1.00 0.00 N ATOM 278 CA LYS A 25 5.829 -4.314 -3.638 1.00 0.00 C ATOM 279 C LYS A 25 5.630 -2.812 -3.509 1.00 0.00 C ATOM 280 O LYS A 25 5.230 -2.139 -4.456 1.00 0.00 O ATOM 281 CB LYS A 25 7.177 -4.593 -4.313 1.00 0.00 C ATOM 282 CG LYS A 25 8.342 -3.834 -3.699 1.00 0.00 C ATOM 283 CD LYS A 25 8.588 -4.249 -2.258 1.00 0.00 C ATOM 284 CE LYS A 25 9.695 -3.420 -1.626 1.00 0.00 C ATOM 285 NZ LYS A 25 9.309 -1.989 -1.492 1.00 0.00 N ATOM 0 H LYS A 25 4.036 -4.290 -4.736 1.00 0.00 H new ATOM 0 HA LYS A 25 5.819 -4.746 -2.637 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.384 -5.662 -4.260 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.104 -4.334 -5.369 1.00 0.00 H new ATOM 0 HG2 LYS A 25 9.242 -4.012 -4.287 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.141 -2.764 -3.740 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.670 -4.133 -1.682 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.856 -5.305 -2.222 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.936 -3.825 -0.643 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.598 -3.497 -2.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.151 -1.390 -1.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.611 -1.748 -2.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.895 -1.828 -0.552 1.00 0.00 H new ATOM 299 N VAL A 26 5.938 -2.302 -2.323 1.00 0.00 N ATOM 300 CA VAL A 26 5.826 -0.881 -2.040 1.00 0.00 C ATOM 301 C VAL A 26 6.695 -0.067 -2.998 1.00 0.00 C ATOM 302 O VAL A 26 7.846 -0.419 -3.258 1.00 0.00 O ATOM 303 CB VAL A 26 6.234 -0.586 -0.578 1.00 0.00 C ATOM 304 CG1 VAL A 26 7.118 0.641 -0.487 1.00 0.00 C ATOM 305 CG2 VAL A 26 5.006 -0.406 0.293 1.00 0.00 C ATOM 0 H VAL A 26 6.270 -2.860 -1.536 1.00 0.00 H new ATOM 0 HA VAL A 26 4.785 -0.590 -2.182 1.00 0.00 H new ATOM 0 HB VAL A 26 6.803 -1.443 -0.217 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.386 0.820 0.554 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.023 0.481 -1.073 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.581 1.506 -0.877 1.00 0.00 H new ATOM 0 HG21 VAL A 26 5.314 -0.199 1.318 1.00 0.00 H new ATOM 0 HG22 VAL A 26 4.412 0.427 -0.083 1.00 0.00 H new ATOM 0 HG23 VAL A 26 4.407 -1.317 0.271 1.00 0.00 H new ATOM 315 N LEU A 27 6.137 1.020 -3.520 1.00 0.00 N ATOM 316 CA LEU A 27 6.863 1.879 -4.444 1.00 0.00 C ATOM 317 C LEU A 27 7.394 3.123 -3.741 1.00 0.00 C ATOM 318 O LEU A 27 8.485 3.597 -4.060 1.00 0.00 O ATOM 319 CB LEU A 27 5.977 2.289 -5.627 1.00 0.00 C ATOM 320 CG LEU A 27 5.458 1.144 -6.507 1.00 0.00 C ATOM 321 CD1 LEU A 27 6.587 0.203 -6.906 1.00 0.00 C ATOM 322 CD2 LEU A 27 4.348 0.383 -5.802 1.00 0.00 C ATOM 0 H LEU A 27 5.185 1.326 -3.318 1.00 0.00 H new ATOM 0 HA LEU A 27 7.710 1.305 -4.822 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.120 2.840 -5.240 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.541 2.978 -6.256 1.00 0.00 H new ATOM 0 HG LEU A 27 5.048 1.581 -7.417 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.190 -0.598 -7.529 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.342 0.757 -7.465 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.039 -0.224 -6.010 1.00 0.00 H new ATOM 0 HD21 LEU A 27 3.995 -0.424 -6.444 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.728 -0.035 -4.870 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.523 1.061 -5.585 1.00 0.00 H new ATOM 334 N ASP A 28 6.624 3.659 -2.790 1.00 0.00 N ATOM 335 CA ASP A 28 7.055 4.860 -2.075 1.00 0.00 C ATOM 336 C ASP A 28 6.114 5.188 -0.907 1.00 0.00 C ATOM 337 O ASP A 28 5.508 4.293 -0.318 1.00 0.00 O ATOM 338 CB ASP A 28 7.122 6.041 -3.055 1.00 0.00 C ATOM 339 CG ASP A 28 7.978 7.187 -2.548 1.00 0.00 C ATOM 340 OD1 ASP A 28 9.182 6.965 -2.302 1.00 0.00 O ATOM 341 OD2 ASP A 28 7.444 8.307 -2.403 1.00 0.00 O ATOM 0 H ASP A 28 5.718 3.289 -2.503 1.00 0.00 H new ATOM 0 HA ASP A 28 8.044 4.675 -1.656 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.520 5.692 -4.008 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.113 6.406 -3.245 1.00 0.00 H new ATOM 346 N ARG A 29 6.006 6.476 -0.580 1.00 0.00 N ATOM 347 CA ARG A 29 5.154 6.940 0.510 1.00 0.00 C ATOM 348 C ARG A 29 5.025 8.460 0.452 1.00 0.00 C ATOM 349 O ARG A 29 5.986 9.153 0.116 1.00 0.00 O ATOM 350 CB ARG A 29 5.738 6.518 1.863 1.00 0.00 C ATOM 351 CG ARG A 29 6.996 7.281 2.250 1.00 0.00 C ATOM 352 CD ARG A 29 7.593 6.757 3.547 1.00 0.00 C ATOM 353 NE ARG A 29 8.683 7.600 4.039 1.00 0.00 N ATOM 354 CZ ARG A 29 9.800 7.853 3.358 1.00 0.00 C ATOM 355 NH1 ARG A 29 9.976 7.346 2.146 1.00 0.00 N ATOM 356 NH2 ARG A 29 10.740 8.620 3.890 1.00 0.00 N ATOM 0 H ARG A 29 6.506 7.223 -1.063 1.00 0.00 H new ATOM 0 HA ARG A 29 4.168 6.489 0.401 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.983 6.663 2.636 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.964 5.452 1.835 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.732 7.199 1.451 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.761 8.340 2.359 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.812 6.698 4.305 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.963 5.744 3.390 1.00 0.00 H new ATOM 0 HE ARG A 29 8.581 8.021 4.962 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.254 6.758 1.729 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.833 7.544 1.630 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.609 9.017 4.821 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.595 8.814 3.369 1.00 0.00 H new ATOM 370 N ARG A 30 3.843 8.980 0.766 1.00 0.00 N ATOM 371 CA ARG A 30 3.632 10.426 0.728 1.00 0.00 C ATOM 372 C ARG A 30 2.496 10.867 1.646 1.00 0.00 C ATOM 373 O ARG A 30 1.418 10.274 1.655 1.00 0.00 O ATOM 374 CB ARG A 30 3.351 10.883 -0.706 1.00 0.00 C ATOM 375 CG ARG A 30 2.134 10.222 -1.332 1.00 0.00 C ATOM 376 CD ARG A 30 1.914 10.701 -2.758 1.00 0.00 C ATOM 377 NE ARG A 30 0.761 10.057 -3.381 1.00 0.00 N ATOM 378 CZ ARG A 30 0.352 10.313 -4.621 1.00 0.00 C ATOM 379 NH1 ARG A 30 1.000 11.195 -5.369 1.00 0.00 N ATOM 380 NH2 ARG A 30 -0.707 9.684 -5.113 1.00 0.00 N ATOM 0 H ARG A 30 3.028 8.434 1.045 1.00 0.00 H new ATOM 0 HA ARG A 30 4.547 10.895 1.089 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.209 11.964 -0.712 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.225 10.672 -1.323 1.00 0.00 H new ATOM 0 HG2 ARG A 30 2.263 9.140 -1.326 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.250 10.441 -0.733 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.770 11.781 -2.759 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.806 10.498 -3.350 1.00 0.00 H new ATOM 0 HE ARG A 30 0.239 9.372 -2.834 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.815 11.680 -4.994 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.683 11.388 -6.319 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.208 9.004 -4.541 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.021 9.880 -6.064 1.00 0.00 H new ATOM 394 N VAL A 31 2.749 11.928 2.407 1.00 0.00 N ATOM 395 CA VAL A 31 1.758 12.478 3.326 1.00 0.00 C ATOM 396 C VAL A 31 0.738 13.332 2.574 1.00 0.00 C ATOM 397 O VAL A 31 1.050 13.907 1.531 1.00 0.00 O ATOM 398 CB VAL A 31 2.426 13.332 4.421 1.00 0.00 C ATOM 399 CG1 VAL A 31 1.393 13.827 5.419 1.00 0.00 C ATOM 400 CG2 VAL A 31 3.518 12.537 5.122 1.00 0.00 C ATOM 0 H VAL A 31 3.639 12.427 2.405 1.00 0.00 H new ATOM 0 HA VAL A 31 1.249 11.637 3.796 1.00 0.00 H new ATOM 0 HB VAL A 31 2.884 14.201 3.950 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.885 14.428 6.184 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.650 14.435 4.902 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.902 12.974 5.888 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.980 13.154 5.892 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.084 11.649 5.581 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.274 12.238 4.396 1.00 0.00 H new ATOM 410 N VAL A 32 -0.481 13.410 3.105 1.00 0.00 N ATOM 411 CA VAL A 32 -1.538 14.195 2.472 1.00 0.00 C ATOM 412 C VAL A 32 -2.291 15.036 3.497 1.00 0.00 C ATOM 413 O VAL A 32 -2.855 16.080 3.167 1.00 0.00 O ATOM 414 CB VAL A 32 -2.541 13.293 1.726 1.00 0.00 C ATOM 415 CG1 VAL A 32 -1.850 12.549 0.594 1.00 0.00 C ATOM 416 CG2 VAL A 32 -3.202 12.317 2.687 1.00 0.00 C ATOM 0 H VAL A 32 -0.760 12.942 3.967 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.051 14.855 1.754 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.318 13.925 1.296 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.574 11.917 0.079 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.429 13.267 -0.110 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.051 11.929 1.001 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -3.906 11.689 2.141 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -2.440 11.690 3.150 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.734 12.872 3.460 1.00 0.00 H new ATOM 426 N LYS A 33 -2.295 14.573 4.740 1.00 0.00 N ATOM 427 CA LYS A 33 -2.976 15.271 5.824 1.00 0.00 C ATOM 428 C LYS A 33 -2.479 14.762 7.172 1.00 0.00 C ATOM 429 O LYS A 33 -3.264 14.331 8.018 1.00 0.00 O ATOM 430 CB LYS A 33 -4.491 15.085 5.707 1.00 0.00 C ATOM 431 CG LYS A 33 -4.925 13.628 5.646 1.00 0.00 C ATOM 432 CD LYS A 33 -6.438 13.494 5.535 1.00 0.00 C ATOM 433 CE LYS A 33 -7.142 14.024 6.774 1.00 0.00 C ATOM 434 NZ LYS A 33 -8.623 13.899 6.670 1.00 0.00 N ATOM 0 H LYS A 33 -1.831 13.711 5.025 1.00 0.00 H new ATOM 0 HA LYS A 33 -2.752 16.335 5.750 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.974 15.563 6.559 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.843 15.598 4.812 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.453 13.143 4.791 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.578 13.108 6.539 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.788 14.037 4.657 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -6.701 12.446 5.387 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.793 13.479 7.651 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.876 15.071 6.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.064 14.272 7.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -8.960 14.440 5.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -8.880 12.898 6.554 1.00 0.00 H new ATOM 448 N GLY A 34 -1.162 14.797 7.354 1.00 0.00 N ATOM 449 CA GLY A 34 -0.571 14.317 8.588 1.00 0.00 C ATOM 450 C GLY A 34 -0.322 12.825 8.539 1.00 0.00 C ATOM 451 O GLY A 34 0.610 12.318 9.163 1.00 0.00 O ATOM 0 H GLY A 34 -0.494 15.150 6.668 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.369 14.838 8.770 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.231 14.550 9.424 1.00 0.00 H new ATOM 455 N LYS A 35 -1.162 12.126 7.781 1.00 0.00 N ATOM 456 CA LYS A 35 -1.049 10.687 7.624 1.00 0.00 C ATOM 457 C LYS A 35 0.060 10.342 6.642 1.00 0.00 C ATOM 458 O LYS A 35 1.023 11.090 6.486 1.00 0.00 O ATOM 459 CB LYS A 35 -2.384 10.125 7.139 1.00 0.00 C ATOM 460 CG LYS A 35 -2.831 10.688 5.799 1.00 0.00 C ATOM 461 CD LYS A 35 -4.193 10.152 5.378 1.00 0.00 C ATOM 462 CE LYS A 35 -4.183 8.640 5.206 1.00 0.00 C ATOM 463 NZ LYS A 35 -4.144 7.923 6.512 1.00 0.00 N ATOM 0 H LYS A 35 -1.935 12.543 7.262 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.798 10.241 8.586 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.305 9.041 7.060 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.150 10.335 7.886 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.873 11.776 5.859 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.092 10.439 5.037 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.937 10.427 6.125 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.493 10.621 4.441 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.070 8.334 4.652 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.318 8.350 4.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.209 7.485 6.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.319 8.598 7.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.877 7.185 6.525 1.00 0.00 H new ATOM 477 N VAL A 36 -0.090 9.208 5.981 1.00 0.00 N ATOM 478 CA VAL A 36 0.889 8.759 5.002 1.00 0.00 C ATOM 479 C VAL A 36 0.344 7.609 4.160 1.00 0.00 C ATOM 480 O VAL A 36 -0.139 6.608 4.689 1.00 0.00 O ATOM 481 CB VAL A 36 2.202 8.321 5.680 1.00 0.00 C ATOM 482 CG1 VAL A 36 1.954 7.190 6.668 1.00 0.00 C ATOM 483 CG2 VAL A 36 3.229 7.910 4.637 1.00 0.00 C ATOM 0 H VAL A 36 -0.883 8.578 6.104 1.00 0.00 H new ATOM 0 HA VAL A 36 1.096 9.607 4.350 1.00 0.00 H new ATOM 0 HB VAL A 36 2.598 9.171 6.236 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.896 6.900 7.133 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.258 7.525 7.437 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.530 6.334 6.143 1.00 0.00 H new ATOM 0 HG21 VAL A 36 4.150 7.604 5.134 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.839 7.078 4.051 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.436 8.753 3.978 1.00 0.00 H new ATOM 493 N GLU A 37 0.428 7.764 2.842 1.00 0.00 N ATOM 494 CA GLU A 37 -0.051 6.743 1.919 1.00 0.00 C ATOM 495 C GLU A 37 1.106 6.138 1.130 1.00 0.00 C ATOM 496 O GLU A 37 1.922 6.856 0.553 1.00 0.00 O ATOM 497 CB GLU A 37 -1.093 7.328 0.963 1.00 0.00 C ATOM 498 CG GLU A 37 -0.562 8.451 0.090 1.00 0.00 C ATOM 499 CD GLU A 37 -1.636 9.061 -0.788 1.00 0.00 C ATOM 500 OE1 GLU A 37 -2.624 9.590 -0.236 1.00 0.00 O ATOM 501 OE2 GLU A 37 -1.493 9.009 -2.028 1.00 0.00 O ATOM 0 H GLU A 37 0.824 8.588 2.390 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.519 5.952 2.505 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.473 6.532 0.323 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.937 7.700 1.544 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.131 9.227 0.723 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.243 8.069 -0.538 1.00 0.00 H new ATOM 508 N TYR A 38 1.170 4.811 1.112 1.00 0.00 N ATOM 509 CA TYR A 38 2.225 4.103 0.397 1.00 0.00 C ATOM 510 C TYR A 38 1.726 3.551 -0.926 1.00 0.00 C ATOM 511 O TYR A 38 0.624 3.013 -1.009 1.00 0.00 O ATOM 512 CB TYR A 38 2.783 2.957 1.240 1.00 0.00 C ATOM 513 CG TYR A 38 3.632 3.415 2.397 1.00 0.00 C ATOM 514 CD1 TYR A 38 3.100 4.212 3.399 1.00 0.00 C ATOM 515 CD2 TYR A 38 4.967 3.049 2.485 1.00 0.00 C ATOM 516 CE1 TYR A 38 3.875 4.634 4.457 1.00 0.00 C ATOM 517 CE2 TYR A 38 5.753 3.466 3.539 1.00 0.00 C ATOM 518 CZ TYR A 38 5.203 4.260 4.525 1.00 0.00 C ATOM 519 OH TYR A 38 5.982 4.681 5.580 1.00 0.00 O ATOM 0 H TYR A 38 0.502 4.203 1.586 1.00 0.00 H new ATOM 0 HA TYR A 38 3.017 4.826 0.201 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.954 2.362 1.622 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.377 2.303 0.601 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.062 4.507 3.349 1.00 0.00 H new ATOM 0 HD2 TYR A 38 5.399 2.427 1.715 1.00 0.00 H new ATOM 0 HE1 TYR A 38 3.446 5.255 5.230 1.00 0.00 H new ATOM 0 HE2 TYR A 38 6.791 3.173 3.592 1.00 0.00 H new ATOM 0 HH TYR A 38 6.891 4.329 5.476 1.00 0.00 H new ATOM 529 N LEU A 39 2.554 3.669 -1.952 1.00 0.00 N ATOM 530 CA LEU A 39 2.211 3.160 -3.268 1.00 0.00 C ATOM 531 C LEU A 39 2.470 1.659 -3.326 1.00 0.00 C ATOM 532 O LEU A 39 3.486 1.185 -2.823 1.00 0.00 O ATOM 533 CB LEU A 39 3.024 3.885 -4.343 1.00 0.00 C ATOM 534 CG LEU A 39 2.696 3.485 -5.780 1.00 0.00 C ATOM 535 CD1 LEU A 39 1.199 3.539 -6.011 1.00 0.00 C ATOM 536 CD2 LEU A 39 3.421 4.391 -6.763 1.00 0.00 C ATOM 0 H LEU A 39 3.470 4.114 -1.897 1.00 0.00 H new ATOM 0 HA LEU A 39 1.153 3.341 -3.455 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.865 4.958 -4.235 1.00 0.00 H new ATOM 0 HB3 LEU A 39 4.083 3.700 -4.163 1.00 0.00 H new ATOM 0 HG LEU A 39 3.035 2.462 -5.943 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.979 3.252 -7.039 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.700 2.852 -5.327 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.840 4.553 -5.833 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.176 4.092 -7.782 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.110 5.424 -6.603 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.497 4.308 -6.609 1.00 0.00 H new ATOM 548 N LEU A 40 1.552 0.909 -3.929 1.00 0.00 N ATOM 549 CA LEU A 40 1.710 -0.539 -4.029 1.00 0.00 C ATOM 550 C LEU A 40 1.008 -1.098 -5.257 1.00 0.00 C ATOM 551 O LEU A 40 -0.170 -0.828 -5.491 1.00 0.00 O ATOM 552 CB LEU A 40 1.172 -1.238 -2.777 1.00 0.00 C ATOM 553 CG LEU A 40 1.910 -0.911 -1.478 1.00 0.00 C ATOM 554 CD1 LEU A 40 1.171 0.160 -0.702 1.00 0.00 C ATOM 555 CD2 LEU A 40 2.092 -2.157 -0.626 1.00 0.00 C ATOM 0 H LEU A 40 0.699 1.275 -4.352 1.00 0.00 H new ATOM 0 HA LEU A 40 2.779 -0.734 -4.120 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.122 -0.972 -2.656 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.212 -2.315 -2.937 1.00 0.00 H new ATOM 0 HG LEU A 40 2.898 -0.532 -1.737 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.711 0.380 0.219 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.101 1.064 -1.306 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.168 -0.193 -0.460 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.619 -1.896 0.292 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.116 -2.574 -0.378 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.671 -2.895 -1.180 1.00 0.00 H new ATOM 567 N LYS A 41 1.740 -1.896 -6.030 1.00 0.00 N ATOM 568 CA LYS A 41 1.188 -2.518 -7.225 1.00 0.00 C ATOM 569 C LYS A 41 0.216 -3.620 -6.822 1.00 0.00 C ATOM 570 O LYS A 41 0.481 -4.374 -5.886 1.00 0.00 O ATOM 571 CB LYS A 41 2.307 -3.095 -8.092 1.00 0.00 C ATOM 572 CG LYS A 41 1.832 -3.589 -9.448 1.00 0.00 C ATOM 573 CD LYS A 41 2.956 -4.256 -10.220 1.00 0.00 C ATOM 574 CE LYS A 41 2.512 -4.656 -11.616 1.00 0.00 C ATOM 575 NZ LYS A 41 3.603 -5.325 -12.376 1.00 0.00 N ATOM 0 H LYS A 41 2.717 -2.126 -5.848 1.00 0.00 H new ATOM 0 HA LYS A 41 0.658 -1.763 -7.806 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.071 -2.332 -8.240 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.780 -3.920 -7.559 1.00 0.00 H new ATOM 0 HG2 LYS A 41 1.013 -4.295 -9.313 1.00 0.00 H new ATOM 0 HG3 LYS A 41 1.439 -2.752 -10.025 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.805 -3.576 -10.288 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.297 -5.139 -9.679 1.00 0.00 H new ATOM 0 HE2 LYS A 41 1.655 -5.326 -11.546 1.00 0.00 H new ATOM 0 HE3 LYS A 41 2.181 -3.771 -12.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 3.259 -5.582 -13.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.412 -4.677 -12.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 3.902 -6.184 -11.871 1.00 0.00 H new ATOM 589 N TRP A 42 -0.912 -3.703 -7.513 1.00 0.00 N ATOM 590 CA TRP A 42 -1.914 -4.712 -7.192 1.00 0.00 C ATOM 591 C TRP A 42 -2.021 -5.764 -8.291 1.00 0.00 C ATOM 592 O TRP A 42 -2.085 -5.441 -9.476 1.00 0.00 O ATOM 593 CB TRP A 42 -3.266 -4.045 -6.943 1.00 0.00 C ATOM 594 CG TRP A 42 -3.185 -2.958 -5.915 1.00 0.00 C ATOM 595 CD1 TRP A 42 -2.988 -1.625 -6.143 1.00 0.00 C ATOM 596 CD2 TRP A 42 -3.256 -3.115 -4.493 1.00 0.00 C ATOM 597 NE1 TRP A 42 -2.940 -0.945 -4.951 1.00 0.00 N ATOM 598 CE2 TRP A 42 -3.104 -1.837 -3.925 1.00 0.00 C ATOM 599 CE3 TRP A 42 -3.441 -4.210 -3.646 1.00 0.00 C ATOM 600 CZ2 TRP A 42 -3.127 -1.626 -2.549 1.00 0.00 C ATOM 601 CZ3 TRP A 42 -3.463 -3.999 -2.279 1.00 0.00 C ATOM 602 CH2 TRP A 42 -3.307 -2.716 -1.742 1.00 0.00 C ATOM 0 H TRP A 42 -1.156 -3.091 -8.292 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.601 -5.225 -6.283 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.641 -3.630 -7.878 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -3.985 -4.797 -6.617 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -2.885 -1.173 -7.118 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.804 0.061 -4.847 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -3.565 -5.204 -4.051 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -3.007 -0.636 -2.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -3.603 -4.839 -1.615 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -3.329 -2.584 -0.670 1.00 0.00 H new ATOM 613 N LYS A 43 -2.033 -7.028 -7.876 1.00 0.00 N ATOM 614 CA LYS A 43 -2.124 -8.149 -8.804 1.00 0.00 C ATOM 615 C LYS A 43 -3.419 -8.097 -9.608 1.00 0.00 C ATOM 616 O LYS A 43 -4.467 -7.705 -9.094 1.00 0.00 O ATOM 617 CB LYS A 43 -2.033 -9.469 -8.038 1.00 0.00 C ATOM 618 CG LYS A 43 -2.152 -10.699 -8.924 1.00 0.00 C ATOM 619 CD LYS A 43 -1.984 -11.982 -8.124 1.00 0.00 C ATOM 620 CE LYS A 43 -3.041 -12.112 -7.037 1.00 0.00 C ATOM 621 NZ LYS A 43 -2.861 -13.350 -6.231 1.00 0.00 N ATOM 0 H LYS A 43 -1.980 -7.302 -6.895 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.291 -8.080 -9.503 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.082 -9.506 -7.506 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.821 -9.497 -7.285 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -3.124 -10.701 -9.416 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.397 -10.657 -9.709 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.045 -12.839 -8.795 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -0.993 -12.001 -7.671 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -2.996 -11.242 -6.381 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.031 -12.117 -7.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -3.370 -13.254 -5.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -3.238 -14.164 -6.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.849 -13.498 -6.043 1.00 0.00 H new ATOM 635 N GLY A 44 -3.334 -8.494 -10.875 1.00 0.00 N ATOM 636 CA GLY A 44 -4.497 -8.484 -11.740 1.00 0.00 C ATOM 637 C GLY A 44 -4.803 -7.099 -12.272 1.00 0.00 C ATOM 638 O GLY A 44 -5.046 -6.924 -13.466 1.00 0.00 O ATOM 0 H GLY A 44 -2.476 -8.823 -11.318 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -4.332 -9.164 -12.576 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -5.360 -8.859 -11.190 1.00 0.00 H new ATOM 642 N PHE A 45 -4.780 -6.112 -11.384 1.00 0.00 N ATOM 643 CA PHE A 45 -5.046 -4.731 -11.765 1.00 0.00 C ATOM 644 C PHE A 45 -3.907 -4.179 -12.613 1.00 0.00 C ATOM 645 O PHE A 45 -2.735 -4.434 -12.331 1.00 0.00 O ATOM 646 CB PHE A 45 -5.249 -3.858 -10.522 1.00 0.00 C ATOM 647 CG PHE A 45 -6.538 -4.121 -9.788 1.00 0.00 C ATOM 648 CD1 PHE A 45 -6.948 -5.417 -9.507 1.00 0.00 C ATOM 649 CD2 PHE A 45 -7.342 -3.067 -9.380 1.00 0.00 C ATOM 650 CE1 PHE A 45 -8.133 -5.654 -8.837 1.00 0.00 C ATOM 651 CE2 PHE A 45 -8.527 -3.299 -8.709 1.00 0.00 C ATOM 652 CZ PHE A 45 -8.923 -4.595 -8.438 1.00 0.00 C ATOM 0 H PHE A 45 -4.579 -6.244 -10.393 1.00 0.00 H new ATOM 0 HA PHE A 45 -5.961 -4.713 -12.357 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -4.415 -4.019 -9.839 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -5.220 -2.810 -10.819 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -6.334 -6.250 -9.816 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -7.038 -2.052 -9.590 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -8.441 -6.667 -8.626 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -9.143 -2.469 -8.397 1.00 0.00 H new ATOM 0 HZ PHE A 45 -9.850 -4.779 -7.915 1.00 0.00 H new ATOM 662 N SER A 46 -4.258 -3.425 -13.649 1.00 0.00 N ATOM 663 CA SER A 46 -3.266 -2.834 -14.543 1.00 0.00 C ATOM 664 C SER A 46 -2.211 -2.065 -13.753 1.00 0.00 C ATOM 665 O SER A 46 -2.510 -1.476 -12.714 1.00 0.00 O ATOM 666 CB SER A 46 -3.945 -1.902 -15.548 1.00 0.00 C ATOM 667 OG SER A 46 -2.999 -1.326 -16.431 1.00 0.00 O ATOM 0 H SER A 46 -5.225 -3.208 -13.892 1.00 0.00 H new ATOM 0 HA SER A 46 -2.773 -3.643 -15.083 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.688 -2.458 -16.119 1.00 0.00 H new ATOM 0 HB3 SER A 46 -4.477 -1.114 -15.015 1.00 0.00 H new ATOM 0 HG SER A 46 -3.468 -0.853 -17.150 1.00 0.00 H new ATOM 673 N ASP A 47 -0.977 -2.080 -14.250 1.00 0.00 N ATOM 674 CA ASP A 47 0.124 -1.384 -13.589 1.00 0.00 C ATOM 675 C ASP A 47 -0.239 0.069 -13.311 1.00 0.00 C ATOM 676 O ASP A 47 0.033 0.591 -12.232 1.00 0.00 O ATOM 677 CB ASP A 47 1.388 -1.451 -14.453 1.00 0.00 C ATOM 678 CG ASP A 47 1.185 -0.837 -15.824 1.00 0.00 C ATOM 679 OD1 ASP A 47 0.309 -1.325 -16.569 1.00 0.00 O ATOM 680 OD2 ASP A 47 1.901 0.132 -16.152 1.00 0.00 O ATOM 0 H ASP A 47 -0.714 -2.566 -15.107 1.00 0.00 H new ATOM 0 HA ASP A 47 0.315 -1.879 -12.637 1.00 0.00 H new ATOM 0 HB2 ASP A 47 2.201 -0.934 -13.943 1.00 0.00 H new ATOM 0 HB3 ASP A 47 1.693 -2.491 -14.566 1.00 0.00 H new ATOM 685 N GLU A 48 -0.861 0.716 -14.288 1.00 0.00 N ATOM 686 CA GLU A 48 -1.268 2.105 -14.149 1.00 0.00 C ATOM 687 C GLU A 48 -2.269 2.271 -13.009 1.00 0.00 C ATOM 688 O GLU A 48 -2.349 3.331 -12.388 1.00 0.00 O ATOM 689 CB GLU A 48 -1.877 2.602 -15.460 1.00 0.00 C ATOM 690 CG GLU A 48 -3.110 1.825 -15.896 1.00 0.00 C ATOM 691 CD GLU A 48 -3.690 2.333 -17.202 1.00 0.00 C ATOM 692 OE1 GLU A 48 -3.126 3.294 -17.770 1.00 0.00 O ATOM 693 OE2 GLU A 48 -4.707 1.770 -17.658 1.00 0.00 O ATOM 0 H GLU A 48 -1.095 0.297 -15.188 1.00 0.00 H new ATOM 0 HA GLU A 48 -0.385 2.699 -13.914 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.141 3.654 -15.352 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -1.124 2.542 -16.246 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -2.851 0.772 -16.003 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -3.869 1.889 -15.117 1.00 0.00 H new ATOM 700 N ASP A 49 -3.043 1.219 -12.752 1.00 0.00 N ATOM 701 CA ASP A 49 -4.055 1.238 -11.702 1.00 0.00 C ATOM 702 C ASP A 49 -3.447 1.154 -10.301 1.00 0.00 C ATOM 703 O ASP A 49 -4.031 0.540 -9.406 1.00 0.00 O ATOM 704 CB ASP A 49 -5.032 0.081 -11.907 1.00 0.00 C ATOM 705 CG ASP A 49 -5.816 0.199 -13.200 1.00 0.00 C ATOM 706 OD1 ASP A 49 -5.598 1.182 -13.940 1.00 0.00 O ATOM 707 OD2 ASP A 49 -6.648 -0.692 -13.474 1.00 0.00 O ATOM 0 H ASP A 49 -2.987 0.337 -13.262 1.00 0.00 H new ATOM 0 HA ASP A 49 -4.578 2.192 -11.774 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.481 -0.859 -11.906 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.727 0.044 -11.068 1.00 0.00 H new ATOM 712 N ASN A 50 -2.291 1.782 -10.097 1.00 0.00 N ATOM 713 CA ASN A 50 -1.651 1.776 -8.785 1.00 0.00 C ATOM 714 C ASN A 50 -2.458 2.612 -7.796 1.00 0.00 C ATOM 715 O ASN A 50 -3.004 3.656 -8.154 1.00 0.00 O ATOM 716 CB ASN A 50 -0.217 2.305 -8.866 1.00 0.00 C ATOM 717 CG ASN A 50 0.750 1.294 -9.453 1.00 0.00 C ATOM 718 OD1 ASN A 50 0.822 0.151 -8.999 1.00 0.00 O ATOM 719 ND2 ASN A 50 1.516 1.713 -10.453 1.00 0.00 N ATOM 0 H ASN A 50 -1.783 2.297 -10.816 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.616 0.744 -8.436 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.202 3.210 -9.473 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.119 2.585 -7.868 1.00 0.00 H new ATOM 0 HD21 ASN A 50 2.196 1.080 -10.875 1.00 0.00 H new ATOM 0 HD22 ASN A 50 1.425 2.668 -10.800 1.00 0.00 H new ATOM 726 N THR A 51 -2.537 2.146 -6.553 1.00 0.00 N ATOM 727 CA THR A 51 -3.288 2.853 -5.521 1.00 0.00 C ATOM 728 C THR A 51 -2.508 2.919 -4.211 1.00 0.00 C ATOM 729 O THR A 51 -2.056 1.897 -3.691 1.00 0.00 O ATOM 730 CB THR A 51 -4.648 2.174 -5.264 1.00 0.00 C ATOM 731 OG1 THR A 51 -5.429 2.170 -6.465 1.00 0.00 O ATOM 732 CG2 THR A 51 -5.416 2.889 -4.162 1.00 0.00 C ATOM 0 H THR A 51 -2.092 1.285 -6.237 1.00 0.00 H new ATOM 0 HA THR A 51 -3.453 3.867 -5.886 1.00 0.00 H new ATOM 0 HB THR A 51 -4.459 1.149 -4.947 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.291 1.736 -6.294 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.371 2.389 -4.001 1.00 0.00 H new ATOM 0 HG22 THR A 51 -4.835 2.866 -3.240 1.00 0.00 H new ATOM 0 HG23 THR A 51 -5.593 3.924 -4.454 1.00 0.00 H new ATOM 740 N TRP A 52 -2.353 4.132 -3.682 1.00 0.00 N ATOM 741 CA TRP A 52 -1.630 4.345 -2.437 1.00 0.00 C ATOM 742 C TRP A 52 -2.520 4.057 -1.232 1.00 0.00 C ATOM 743 O TRP A 52 -3.598 4.636 -1.095 1.00 0.00 O ATOM 744 CB TRP A 52 -1.119 5.783 -2.369 1.00 0.00 C ATOM 745 CG TRP A 52 -0.287 6.183 -3.551 1.00 0.00 C ATOM 746 CD1 TRP A 52 -0.667 6.203 -4.863 1.00 0.00 C ATOM 747 CD2 TRP A 52 1.074 6.616 -3.523 1.00 0.00 C ATOM 748 NE1 TRP A 52 0.380 6.620 -5.651 1.00 0.00 N ATOM 749 CE2 TRP A 52 1.458 6.884 -4.850 1.00 0.00 C ATOM 750 CE3 TRP A 52 2.003 6.804 -2.502 1.00 0.00 C ATOM 751 CZ2 TRP A 52 2.736 7.330 -5.179 1.00 0.00 C ATOM 752 CZ3 TRP A 52 3.268 7.245 -2.827 1.00 0.00 C ATOM 753 CH2 TRP A 52 3.627 7.505 -4.156 1.00 0.00 C ATOM 0 H TRP A 52 -2.722 4.985 -4.102 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.784 3.658 -2.413 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -1.971 6.459 -2.290 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.528 5.907 -1.461 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.646 5.931 -5.228 1.00 0.00 H new ATOM 0 HE1 TRP A 52 0.357 6.717 -6.666 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.737 6.608 -1.474 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 3.013 7.530 -6.204 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 3.996 7.393 -2.043 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.626 7.850 -4.377 1.00 0.00 H new ATOM 764 N GLU A 53 -2.064 3.167 -0.357 1.00 0.00 N ATOM 765 CA GLU A 53 -2.822 2.816 0.837 1.00 0.00 C ATOM 766 C GLU A 53 -2.463 3.732 2.003 1.00 0.00 C ATOM 767 O GLU A 53 -1.313 4.132 2.152 1.00 0.00 O ATOM 768 CB GLU A 53 -2.579 1.357 1.220 1.00 0.00 C ATOM 769 CG GLU A 53 -3.017 0.377 0.147 1.00 0.00 C ATOM 770 CD GLU A 53 -4.429 0.646 -0.341 1.00 0.00 C ATOM 771 OE1 GLU A 53 -5.356 0.652 0.496 1.00 0.00 O ATOM 772 OE2 GLU A 53 -4.606 0.858 -1.559 1.00 0.00 O ATOM 0 H GLU A 53 -1.175 2.677 -0.452 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.880 2.947 0.611 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.518 1.213 1.423 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.113 1.137 2.144 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.328 0.433 -0.695 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.959 -0.638 0.540 1.00 0.00 H new ATOM 779 N PRO A 54 -3.456 4.087 2.838 1.00 0.00 N ATOM 780 CA PRO A 54 -3.257 4.974 3.991 1.00 0.00 C ATOM 781 C PRO A 54 -2.506 4.308 5.149 1.00 0.00 C ATOM 782 O PRO A 54 -2.897 4.456 6.305 1.00 0.00 O ATOM 783 CB PRO A 54 -4.685 5.335 4.431 1.00 0.00 C ATOM 784 CG PRO A 54 -5.598 4.785 3.383 1.00 0.00 C ATOM 785 CD PRO A 54 -4.856 3.666 2.718 1.00 0.00 C ATOM 0 HA PRO A 54 -2.644 5.832 3.717 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -4.911 4.907 5.407 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -4.803 6.415 4.522 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -6.526 4.425 3.827 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -5.868 5.555 2.660 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -5.035 2.712 3.213 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -5.154 3.546 1.677 1.00 0.00 H new ATOM 793 N GLU A 55 -1.421 3.598 4.831 1.00 0.00 N ATOM 794 CA GLU A 55 -0.595 2.924 5.836 1.00 0.00 C ATOM 795 C GLU A 55 -1.391 1.914 6.672 1.00 0.00 C ATOM 796 O GLU A 55 -1.236 0.706 6.509 1.00 0.00 O ATOM 797 CB GLU A 55 0.064 3.957 6.751 1.00 0.00 C ATOM 798 CG GLU A 55 1.003 3.349 7.779 1.00 0.00 C ATOM 799 CD GLU A 55 1.622 4.388 8.691 1.00 0.00 C ATOM 800 OE1 GLU A 55 0.865 5.083 9.401 1.00 0.00 O ATOM 801 OE2 GLU A 55 2.865 4.509 8.695 1.00 0.00 O ATOM 0 H GLU A 55 -1.091 3.474 3.874 1.00 0.00 H new ATOM 0 HA GLU A 55 0.170 2.364 5.299 1.00 0.00 H new ATOM 0 HB2 GLU A 55 0.619 4.669 6.140 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -0.713 4.519 7.269 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.456 2.623 8.380 1.00 0.00 H new ATOM 0 HG3 GLU A 55 1.795 2.805 7.265 1.00 0.00 H new ATOM 808 N GLU A 56 -2.225 2.413 7.580 1.00 0.00 N ATOM 809 CA GLU A 56 -3.025 1.555 8.453 1.00 0.00 C ATOM 810 C GLU A 56 -3.762 0.468 7.668 1.00 0.00 C ATOM 811 O GLU A 56 -3.886 -0.665 8.134 1.00 0.00 O ATOM 812 CB GLU A 56 -4.031 2.398 9.238 1.00 0.00 C ATOM 813 CG GLU A 56 -3.385 3.462 10.111 1.00 0.00 C ATOM 814 CD GLU A 56 -4.403 4.288 10.871 1.00 0.00 C ATOM 815 OE1 GLU A 56 -5.249 4.935 10.219 1.00 0.00 O ATOM 816 OE2 GLU A 56 -4.355 4.287 12.119 1.00 0.00 O ATOM 0 H GLU A 56 -2.366 3.412 7.732 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.340 1.061 9.143 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -4.713 2.880 8.538 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.631 1.740 9.866 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -2.708 2.984 10.819 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.780 4.121 9.487 1.00 0.00 H new ATOM 823 N ASN A 57 -4.262 0.822 6.489 1.00 0.00 N ATOM 824 CA ASN A 57 -5.002 -0.123 5.654 1.00 0.00 C ATOM 825 C ASN A 57 -4.168 -1.351 5.302 1.00 0.00 C ATOM 826 O ASN A 57 -4.560 -2.480 5.596 1.00 0.00 O ATOM 827 CB ASN A 57 -5.464 0.561 4.368 1.00 0.00 C ATOM 828 CG ASN A 57 -6.452 1.681 4.635 1.00 0.00 C ATOM 829 OD1 ASN A 57 -6.196 2.571 5.445 1.00 0.00 O ATOM 830 ND2 ASN A 57 -7.582 1.655 3.937 1.00 0.00 N ATOM 0 H ASN A 57 -4.169 1.755 6.088 1.00 0.00 H new ATOM 0 HA ASN A 57 -5.865 -0.455 6.231 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.598 0.961 3.841 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -5.924 -0.177 3.711 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -8.276 2.392 4.063 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -7.755 0.899 3.275 1.00 0.00 H new ATOM 837 N LEU A 58 -3.026 -1.127 4.659 1.00 0.00 N ATOM 838 CA LEU A 58 -2.151 -2.223 4.251 1.00 0.00 C ATOM 839 C LEU A 58 -1.688 -3.054 5.448 1.00 0.00 C ATOM 840 O LEU A 58 -2.040 -2.769 6.593 1.00 0.00 O ATOM 841 CB LEU A 58 -0.950 -1.683 3.461 1.00 0.00 C ATOM 842 CG LEU A 58 -0.114 -0.606 4.156 1.00 0.00 C ATOM 843 CD1 LEU A 58 0.687 -1.202 5.301 1.00 0.00 C ATOM 844 CD2 LEU A 58 0.807 0.075 3.155 1.00 0.00 C ATOM 0 H LEU A 58 -2.685 -0.199 4.409 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.726 -2.884 3.603 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.296 -2.520 3.217 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -1.315 -1.278 2.517 1.00 0.00 H new ATOM 0 HG LEU A 58 -0.790 0.142 4.570 1.00 0.00 H new ATOM 0 HD11 LEU A 58 1.274 -0.419 5.781 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.007 -1.644 6.029 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.356 -1.972 4.915 1.00 0.00 H new ATOM 0 HD21 LEU A 58 1.396 0.839 3.663 1.00 0.00 H new ATOM 0 HD22 LEU A 58 1.475 -0.664 2.714 1.00 0.00 H new ATOM 0 HD23 LEU A 58 0.211 0.539 2.370 1.00 0.00 H new ATOM 856 N ASP A 59 -0.896 -4.085 5.167 1.00 0.00 N ATOM 857 CA ASP A 59 -0.378 -4.968 6.207 1.00 0.00 C ATOM 858 C ASP A 59 0.891 -5.664 5.725 1.00 0.00 C ATOM 859 O ASP A 59 1.063 -6.870 5.907 1.00 0.00 O ATOM 860 CB ASP A 59 -1.432 -6.011 6.594 1.00 0.00 C ATOM 861 CG ASP A 59 -1.045 -6.795 7.833 1.00 0.00 C ATOM 862 OD1 ASP A 59 -0.864 -6.170 8.899 1.00 0.00 O ATOM 863 OD2 ASP A 59 -0.922 -8.034 7.737 1.00 0.00 O ATOM 0 H ASP A 59 -0.598 -4.330 4.223 1.00 0.00 H new ATOM 0 HA ASP A 59 -0.140 -4.367 7.084 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -2.386 -5.512 6.767 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -1.579 -6.701 5.763 1.00 0.00 H new ATOM 868 N CYS A 60 1.776 -4.891 5.104 1.00 0.00 N ATOM 869 CA CYS A 60 3.032 -5.419 4.586 1.00 0.00 C ATOM 870 C CYS A 60 4.226 -4.713 5.225 1.00 0.00 C ATOM 871 O CYS A 60 4.931 -3.946 4.566 1.00 0.00 O ATOM 872 CB CYS A 60 3.081 -5.269 3.065 1.00 0.00 C ATOM 873 SG CYS A 60 1.776 -6.168 2.194 1.00 0.00 S ATOM 0 H CYS A 60 1.645 -3.892 4.947 1.00 0.00 H new ATOM 0 HA CYS A 60 3.087 -6.478 4.839 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.010 -4.211 2.812 1.00 0.00 H new ATOM 0 HB3 CYS A 60 4.050 -5.618 2.707 1.00 0.00 H new ATOM 0 HG CYS A 60 1.899 -5.979 0.914 1.00 0.00 H new ATOM 879 N PRO A 61 4.471 -4.960 6.525 1.00 0.00 N ATOM 880 CA PRO A 61 5.583 -4.345 7.257 1.00 0.00 C ATOM 881 C PRO A 61 6.933 -4.625 6.605 1.00 0.00 C ATOM 882 O PRO A 61 7.808 -3.761 6.575 1.00 0.00 O ATOM 883 CB PRO A 61 5.516 -4.993 8.648 1.00 0.00 C ATOM 884 CG PRO A 61 4.657 -6.200 8.477 1.00 0.00 C ATOM 885 CD PRO A 61 3.686 -5.859 7.386 1.00 0.00 C ATOM 0 HA PRO A 61 5.495 -3.259 7.279 1.00 0.00 H new ATOM 0 HB2 PRO A 61 6.510 -5.264 9.004 1.00 0.00 H new ATOM 0 HB3 PRO A 61 5.091 -4.308 9.381 1.00 0.00 H new ATOM 0 HG2 PRO A 61 5.255 -7.071 8.210 1.00 0.00 H new ATOM 0 HG3 PRO A 61 4.136 -6.443 9.403 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.353 -6.747 6.848 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.794 -5.369 7.776 1.00 0.00 H new ATOM 893 N ASP A 62 7.097 -5.839 6.089 1.00 0.00 N ATOM 894 CA ASP A 62 8.346 -6.232 5.445 1.00 0.00 C ATOM 895 C ASP A 62 8.623 -5.374 4.213 1.00 0.00 C ATOM 896 O ASP A 62 9.762 -4.978 3.972 1.00 0.00 O ATOM 897 CB ASP A 62 8.308 -7.709 5.056 1.00 0.00 C ATOM 898 CG ASP A 62 9.623 -8.181 4.467 1.00 0.00 C ATOM 899 OD1 ASP A 62 10.651 -8.099 5.171 1.00 0.00 O ATOM 900 OD2 ASP A 62 9.626 -8.630 3.301 1.00 0.00 O ATOM 0 H ASP A 62 6.382 -6.567 6.104 1.00 0.00 H new ATOM 0 HA ASP A 62 9.153 -6.076 6.161 1.00 0.00 H new ATOM 0 HB2 ASP A 62 8.070 -8.308 5.935 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.509 -7.872 4.333 1.00 0.00 H new ATOM 905 N LEU A 63 7.579 -5.088 3.437 1.00 0.00 N ATOM 906 CA LEU A 63 7.724 -4.274 2.236 1.00 0.00 C ATOM 907 C LEU A 63 8.059 -2.835 2.600 1.00 0.00 C ATOM 908 O LEU A 63 8.950 -2.225 2.011 1.00 0.00 O ATOM 909 CB LEU A 63 6.445 -4.310 1.400 1.00 0.00 C ATOM 910 CG LEU A 63 6.179 -5.620 0.656 1.00 0.00 C ATOM 911 CD1 LEU A 63 5.924 -6.763 1.629 1.00 0.00 C ATOM 912 CD2 LEU A 63 5.004 -5.450 -0.290 1.00 0.00 C ATOM 0 H LEU A 63 6.628 -5.407 3.619 1.00 0.00 H new ATOM 0 HA LEU A 63 8.542 -4.689 1.647 1.00 0.00 H new ATOM 0 HB2 LEU A 63 5.598 -4.107 2.055 1.00 0.00 H new ATOM 0 HB3 LEU A 63 6.486 -3.501 0.671 1.00 0.00 H new ATOM 0 HG LEU A 63 7.067 -5.872 0.075 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.738 -7.681 1.071 1.00 0.00 H new ATOM 0 HD12 LEU A 63 6.796 -6.897 2.269 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.055 -6.530 2.244 1.00 0.00 H new ATOM 0 HD21 LEU A 63 4.822 -6.387 -0.816 1.00 0.00 H new ATOM 0 HD22 LEU A 63 4.116 -5.174 0.279 1.00 0.00 H new ATOM 0 HD23 LEU A 63 5.230 -4.666 -1.013 1.00 0.00 H new ATOM 924 N ILE A 64 7.338 -2.302 3.579 1.00 0.00 N ATOM 925 CA ILE A 64 7.555 -0.936 4.032 1.00 0.00 C ATOM 926 C ILE A 64 8.985 -0.762 4.532 1.00 0.00 C ATOM 927 O ILE A 64 9.641 0.235 4.233 1.00 0.00 O ATOM 928 CB ILE A 64 6.556 -0.560 5.144 1.00 0.00 C ATOM 929 CG1 ILE A 64 5.124 -0.697 4.615 1.00 0.00 C ATOM 930 CG2 ILE A 64 6.815 0.856 5.641 1.00 0.00 C ATOM 931 CD1 ILE A 64 4.055 -0.479 5.664 1.00 0.00 C ATOM 0 H ILE A 64 6.597 -2.797 4.075 1.00 0.00 H new ATOM 0 HA ILE A 64 7.394 -0.270 3.185 1.00 0.00 H new ATOM 0 HB ILE A 64 6.688 -1.239 5.986 1.00 0.00 H new ATOM 0 HG12 ILE A 64 4.976 0.019 3.807 1.00 0.00 H new ATOM 0 HG13 ILE A 64 5.000 -1.691 4.186 1.00 0.00 H new ATOM 0 HG21 ILE A 64 6.100 1.103 6.426 1.00 0.00 H new ATOM 0 HG22 ILE A 64 7.828 0.922 6.039 1.00 0.00 H new ATOM 0 HG23 ILE A 64 6.703 1.558 4.814 1.00 0.00 H new ATOM 0 HD11 ILE A 64 3.071 -0.593 5.210 1.00 0.00 H new ATOM 0 HD12 ILE A 64 4.174 -1.212 6.462 1.00 0.00 H new ATOM 0 HD13 ILE A 64 4.150 0.525 6.077 1.00 0.00 H new ATOM 943 N ALA A 65 9.468 -1.753 5.275 1.00 0.00 N ATOM 944 CA ALA A 65 10.829 -1.726 5.796 1.00 0.00 C ATOM 945 C ALA A 65 11.830 -1.906 4.660 1.00 0.00 C ATOM 946 O ALA A 65 12.861 -1.236 4.612 1.00 0.00 O ATOM 947 CB ALA A 65 11.019 -2.806 6.849 1.00 0.00 C ATOM 0 H ALA A 65 8.936 -2.585 5.530 1.00 0.00 H new ATOM 0 HA ALA A 65 11.003 -0.757 6.265 1.00 0.00 H new ATOM 0 HB1 ALA A 65 12.041 -2.770 7.226 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.323 -2.639 7.671 1.00 0.00 H new ATOM 0 HB3 ALA A 65 10.830 -3.784 6.406 1.00 0.00 H new ATOM 953 N GLU A 66 11.503 -2.811 3.741 1.00 0.00 N ATOM 954 CA GLU A 66 12.353 -3.084 2.588 1.00 0.00 C ATOM 955 C GLU A 66 12.543 -1.816 1.768 1.00 0.00 C ATOM 956 O GLU A 66 13.626 -1.550 1.245 1.00 0.00 O ATOM 957 CB GLU A 66 11.730 -4.181 1.718 1.00 0.00 C ATOM 958 CG GLU A 66 12.562 -4.535 0.497 1.00 0.00 C ATOM 959 CD GLU A 66 11.942 -5.641 -0.335 1.00 0.00 C ATOM 960 OE1 GLU A 66 10.865 -6.144 0.051 1.00 0.00 O ATOM 961 OE2 GLU A 66 12.534 -6.007 -1.373 1.00 0.00 O ATOM 0 H GLU A 66 10.650 -3.370 3.774 1.00 0.00 H new ATOM 0 HA GLU A 66 13.325 -3.426 2.943 1.00 0.00 H new ATOM 0 HB2 GLU A 66 11.589 -5.077 2.323 1.00 0.00 H new ATOM 0 HB3 GLU A 66 10.741 -3.857 1.392 1.00 0.00 H new ATOM 0 HG2 GLU A 66 12.686 -3.647 -0.122 1.00 0.00 H new ATOM 0 HG3 GLU A 66 13.557 -4.842 0.818 1.00 0.00 H new ATOM 968 N PHE A 67 11.474 -1.037 1.671 1.00 0.00 N ATOM 969 CA PHE A 67 11.484 0.212 0.931 1.00 0.00 C ATOM 970 C PHE A 67 12.502 1.193 1.509 1.00 0.00 C ATOM 971 O PHE A 67 13.299 1.779 0.776 1.00 0.00 O ATOM 972 CB PHE A 67 10.082 0.821 0.971 1.00 0.00 C ATOM 973 CG PHE A 67 10.020 2.261 0.560 1.00 0.00 C ATOM 974 CD1 PHE A 67 10.466 2.668 -0.687 1.00 0.00 C ATOM 975 CD2 PHE A 67 9.504 3.207 1.428 1.00 0.00 C ATOM 976 CE1 PHE A 67 10.400 3.997 -1.058 1.00 0.00 C ATOM 977 CE2 PHE A 67 9.436 4.534 1.065 1.00 0.00 C ATOM 978 CZ PHE A 67 9.884 4.932 -0.180 1.00 0.00 C ATOM 0 H PHE A 67 10.577 -1.256 2.104 1.00 0.00 H new ATOM 0 HA PHE A 67 11.774 0.009 -0.100 1.00 0.00 H new ATOM 0 HB2 PHE A 67 9.429 0.241 0.319 1.00 0.00 H new ATOM 0 HB3 PHE A 67 9.687 0.727 1.983 1.00 0.00 H new ATOM 0 HD1 PHE A 67 10.869 1.940 -1.375 1.00 0.00 H new ATOM 0 HD2 PHE A 67 9.150 2.901 2.402 1.00 0.00 H new ATOM 0 HE1 PHE A 67 10.751 4.305 -2.032 1.00 0.00 H new ATOM 0 HE2 PHE A 67 9.033 5.263 1.753 1.00 0.00 H new ATOM 0 HZ PHE A 67 9.831 5.972 -0.467 1.00 0.00 H new ATOM 988 N LEU A 68 12.459 1.373 2.824 1.00 0.00 N ATOM 989 CA LEU A 68 13.366 2.290 3.500 1.00 0.00 C ATOM 990 C LEU A 68 14.817 1.836 3.368 1.00 0.00 C ATOM 991 O LEU A 68 15.710 2.651 3.139 1.00 0.00 O ATOM 992 CB LEU A 68 12.979 2.408 4.972 1.00 0.00 C ATOM 993 CG LEU A 68 11.507 2.750 5.219 1.00 0.00 C ATOM 994 CD1 LEU A 68 11.218 2.826 6.706 1.00 0.00 C ATOM 995 CD2 LEU A 68 11.139 4.057 4.533 1.00 0.00 C ATOM 0 H LEU A 68 11.804 0.895 3.443 1.00 0.00 H new ATOM 0 HA LEU A 68 13.280 3.267 3.025 1.00 0.00 H new ATOM 0 HB2 LEU A 68 13.208 1.466 5.471 1.00 0.00 H new ATOM 0 HB3 LEU A 68 13.599 3.174 5.437 1.00 0.00 H new ATOM 0 HG LEU A 68 10.894 1.956 4.793 1.00 0.00 H new ATOM 0 HD11 LEU A 68 10.167 3.070 6.860 1.00 0.00 H new ATOM 0 HD12 LEU A 68 11.439 1.864 7.169 1.00 0.00 H new ATOM 0 HD13 LEU A 68 11.840 3.598 7.159 1.00 0.00 H new ATOM 0 HD21 LEU A 68 10.089 4.283 4.720 1.00 0.00 H new ATOM 0 HD22 LEU A 68 11.759 4.862 4.927 1.00 0.00 H new ATOM 0 HD23 LEU A 68 11.304 3.964 3.460 1.00 0.00 H new ATOM 1007 N GLN A 69 15.046 0.534 3.514 1.00 0.00 N ATOM 1008 CA GLN A 69 16.393 -0.020 3.411 1.00 0.00 C ATOM 1009 C GLN A 69 17.006 0.288 2.048 1.00 0.00 C ATOM 1010 O GLN A 69 18.195 0.592 1.948 1.00 0.00 O ATOM 1011 CB GLN A 69 16.370 -1.532 3.646 1.00 0.00 C ATOM 1012 CG GLN A 69 15.903 -1.924 5.038 1.00 0.00 C ATOM 1013 CD GLN A 69 15.957 -3.422 5.271 1.00 0.00 C ATOM 1014 OE1 GLN A 69 17.022 -4.034 5.196 1.00 0.00 O ATOM 1015 NE2 GLN A 69 14.806 -4.019 5.554 1.00 0.00 N ATOM 0 H GLN A 69 14.319 -0.156 3.703 1.00 0.00 H new ATOM 0 HA GLN A 69 17.009 0.447 4.180 1.00 0.00 H new ATOM 0 HB2 GLN A 69 15.716 -1.996 2.908 1.00 0.00 H new ATOM 0 HB3 GLN A 69 17.370 -1.932 3.481 1.00 0.00 H new ATOM 0 HG2 GLN A 69 16.524 -1.422 5.780 1.00 0.00 H new ATOM 0 HG3 GLN A 69 14.882 -1.573 5.187 1.00 0.00 H new ATOM 0 HE21 GLN A 69 13.947 -3.472 5.606 1.00 0.00 H new ATOM 0 HE22 GLN A 69 14.781 -5.025 5.720 1.00 0.00 H new ATOM 1024 N SER A 70 16.189 0.205 1.001 1.00 0.00 N ATOM 1025 CA SER A 70 16.652 0.474 -0.358 1.00 0.00 C ATOM 1026 C SER A 70 17.246 1.874 -0.461 1.00 0.00 C ATOM 1027 O SER A 70 18.360 2.057 -0.952 1.00 0.00 O ATOM 1028 CB SER A 70 15.490 0.343 -1.346 1.00 0.00 C ATOM 1029 OG SER A 70 15.933 0.524 -2.680 1.00 0.00 O ATOM 0 H SER A 70 15.203 -0.046 1.068 1.00 0.00 H new ATOM 0 HA SER A 70 17.424 -0.256 -0.603 1.00 0.00 H new ATOM 0 HB2 SER A 70 15.029 -0.639 -1.242 1.00 0.00 H new ATOM 0 HB3 SER A 70 14.723 1.081 -1.111 1.00 0.00 H new ATOM 0 HG SER A 70 15.173 0.434 -3.292 1.00 0.00 H new ATOM 1035 N GLN A 71 16.482 2.856 -0.001 1.00 0.00 N ATOM 1036 CA GLN A 71 16.904 4.249 -0.038 1.00 0.00 C ATOM 1037 C GLN A 71 17.972 4.529 1.016 1.00 0.00 C ATOM 1038 O GLN A 71 19.101 4.052 0.897 1.00 0.00 O ATOM 1039 CB GLN A 71 15.687 5.153 0.159 1.00 0.00 C ATOM 1040 CG GLN A 71 14.525 4.780 -0.744 1.00 0.00 C ATOM 1041 CD GLN A 71 13.283 5.602 -0.477 1.00 0.00 C ATOM 1042 OE1 GLN A 71 12.802 5.675 0.654 1.00 0.00 O ATOM 1043 NE2 GLN A 71 12.749 6.217 -1.523 1.00 0.00 N ATOM 0 H GLN A 71 15.558 2.710 0.406 1.00 0.00 H new ATOM 0 HA GLN A 71 17.349 4.459 -1.011 1.00 0.00 H new ATOM 0 HB2 GLN A 71 15.365 5.099 1.199 1.00 0.00 H new ATOM 0 HB3 GLN A 71 15.973 6.187 -0.033 1.00 0.00 H new ATOM 0 HG2 GLN A 71 14.824 4.910 -1.784 1.00 0.00 H new ATOM 0 HG3 GLN A 71 14.291 3.724 -0.609 1.00 0.00 H new ATOM 0 HE21 GLN A 71 13.182 6.129 -2.442 1.00 0.00 H new ATOM 0 HE22 GLN A 71 11.905 6.779 -1.408 1.00 0.00 H new ATOM 1270 N GLN B 5 2.363 -11.961 3.309 1.00 0.00 N ATOM 1271 CA GLN B 5 2.401 -10.516 3.080 1.00 0.00 C ATOM 1272 C GLN B 5 1.188 -10.068 2.273 1.00 0.00 C ATOM 1273 O GLN B 5 1.011 -10.477 1.126 1.00 0.00 O ATOM 1274 CB GLN B 5 3.684 -10.125 2.345 1.00 0.00 C ATOM 1275 CG GLN B 5 4.951 -10.569 3.054 1.00 0.00 C ATOM 1276 CD GLN B 5 6.200 -10.262 2.254 1.00 0.00 C ATOM 1277 OE1 GLN B 5 7.080 -9.451 2.823 1.00 0.00 O flip ATOM 1278 NE2 GLN B 5 6.371 -10.749 1.135 1.00 0.00 N flip ATOM 0 HA GLN B 5 2.382 -10.019 4.050 1.00 0.00 H new ATOM 0 HB2 GLN B 5 3.666 -10.559 1.345 1.00 0.00 H new ATOM 0 HB3 GLN B 5 3.707 -9.042 2.222 1.00 0.00 H new ATOM 0 HG2 GLN B 5 5.013 -10.075 4.023 1.00 0.00 H new ATOM 0 HG3 GLN B 5 4.900 -11.641 3.245 1.00 0.00 H new ATOM 0 HE21 GLN B 5 5.666 -11.369 0.736 1.00 0.00 H new ATOM 0 HE22 GLN B 5 7.217 -10.532 0.608 1.00 0.00 H new ATOM 1287 N THR B 6 0.353 -9.222 2.878 1.00 0.00 N ATOM 1288 CA THR B 6 -0.848 -8.724 2.210 1.00 0.00 C ATOM 1289 C THR B 6 -1.282 -7.380 2.769 1.00 0.00 C ATOM 1290 O THR B 6 -1.516 -7.250 3.966 1.00 0.00 O ATOM 1291 CB THR B 6 -2.040 -9.688 2.382 1.00 0.00 C ATOM 1292 OG1 THR B 6 -2.423 -9.748 3.760 1.00 0.00 O ATOM 1293 CG2 THR B 6 -1.700 -11.082 1.897 1.00 0.00 C ATOM 0 H THR B 6 0.486 -8.869 3.826 1.00 0.00 H new ATOM 0 HA THR B 6 -0.582 -8.633 1.157 1.00 0.00 H new ATOM 0 HB THR B 6 -2.866 -9.306 1.781 1.00 0.00 H new ATOM 0 HG1 THR B 6 -2.108 -8.943 4.222 1.00 0.00 H new ATOM 0 HG21 THR B 6 -2.562 -11.735 2.033 1.00 0.00 H new ATOM 0 HG22 THR B 6 -1.436 -11.045 0.840 1.00 0.00 H new ATOM 0 HG23 THR B 6 -0.857 -11.470 2.468 1.00 0.00 H new ATOM 1301 N ALA B 7 -1.429 -6.390 1.897 1.00 0.00 N ATOM 1302 CA ALA B 7 -1.883 -5.079 2.327 1.00 0.00 C ATOM 1303 C ALA B 7 -3.399 -5.092 2.492 1.00 0.00 C ATOM 1304 O ALA B 7 -3.946 -6.003 3.115 1.00 0.00 O ATOM 1305 CB ALA B 7 -1.447 -3.995 1.352 1.00 0.00 C ATOM 0 H ALA B 7 -1.242 -6.471 0.898 1.00 0.00 H new ATOM 0 HA ALA B 7 -1.425 -4.848 3.289 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -1.802 -3.026 1.702 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -0.359 -3.980 1.287 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -1.867 -4.201 0.367 1.00 0.00 H new ATOM 1311 N ARG B 8 -4.078 -4.096 1.928 1.00 0.00 N ATOM 1312 CA ARG B 8 -5.531 -4.021 2.018 1.00 0.00 C ATOM 1313 C ARG B 8 -6.053 -2.787 1.295 1.00 0.00 C ATOM 1314 O ARG B 8 -5.499 -1.697 1.431 1.00 0.00 O ATOM 1315 CB ARG B 8 -5.966 -4.001 3.482 1.00 0.00 C ATOM 1316 CG ARG B 8 -7.469 -4.071 3.678 1.00 0.00 C ATOM 1317 CD ARG B 8 -7.822 -4.183 5.153 1.00 0.00 C ATOM 1318 NE ARG B 8 -7.251 -5.383 5.761 1.00 0.00 N ATOM 1319 CZ ARG B 8 -7.380 -5.694 7.047 1.00 0.00 C ATOM 1320 NH1 ARG B 8 -8.054 -4.892 7.862 1.00 0.00 N ATOM 1321 NH2 ARG B 8 -6.835 -6.805 7.521 1.00 0.00 N ATOM 0 H ARG B 8 -3.646 -3.333 1.406 1.00 0.00 H new ATOM 0 HA ARG B 8 -5.953 -4.903 1.536 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -5.502 -4.841 4.000 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -5.590 -3.091 3.950 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -7.936 -3.182 3.255 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -7.870 -4.929 3.138 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -7.459 -3.301 5.681 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -8.906 -4.199 5.267 1.00 0.00 H new ATOM 0 HE ARG B 8 -6.723 -6.019 5.164 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -8.474 -4.035 7.502 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -8.152 -5.133 8.848 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -6.315 -7.424 6.899 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -6.935 -7.041 8.508 1.00 0.00 H new