USER MOD reduce.3.24.130724 H: found=0, std=0, add=455, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 456 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 17 ASN : amide:sc= -0.0618 K(o=-0.062,f=-3.2!) USER MOD Single : A 19 LYS NZ :NH3+ 154:sc= -0.15 (180deg=-0.643) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 133:sc= -0.684 USER MOD Single : A 30 ASN : amide:sc= -2.05! K(o=-2.1!,f=-1) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.00341 USER MOD Single : A 35 SER OG : rot 180:sc= 0.0217 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= -0.182 USER MOD Single : A 50 MET CE :methyl -109:sc= -0.395 (180deg=-4.54!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 56 MET CE :methyl 157:sc= -0.299 (180deg=-1.91) USER MOD Single : A 61 ASN : amide:sc= -0.826 K(o=-0.83,f=-1.7!) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0.0122 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 203 N ASN A 17 -7.899 -9.347 5.148 1.00 0.00 N ATOM 204 CA ASN A 17 -7.591 -7.929 5.007 1.00 0.00 C ATOM 205 C ASN A 17 -7.588 -7.516 3.539 1.00 0.00 C ATOM 206 O ASN A 17 -7.633 -8.362 2.645 1.00 0.00 O ATOM 207 CB ASN A 17 -6.234 -7.615 5.640 1.00 0.00 C ATOM 208 CG ASN A 17 -6.216 -7.883 7.133 1.00 0.00 C ATOM 209 OD1 ASN A 17 -6.390 -6.971 7.941 1.00 0.00 O ATOM 210 ND2 ASN A 17 -6.005 -9.140 7.505 1.00 0.00 N ATOM 0 HA ASN A 17 -8.365 -7.362 5.524 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.463 -8.215 5.157 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.985 -6.570 5.458 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.982 -9.382 8.496 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.866 -9.864 6.800 1.00 0.00 H new ATOM 217 N ARG A 18 -7.534 -6.210 3.297 1.00 0.00 N ATOM 218 CA ARG A 18 -7.525 -5.684 1.937 1.00 0.00 C ATOM 219 C ARG A 18 -6.110 -5.680 1.365 1.00 0.00 C ATOM 220 O ARG A 18 -5.128 -5.656 2.107 1.00 0.00 O ATOM 221 CB ARG A 18 -8.101 -4.267 1.912 1.00 0.00 C ATOM 222 CG ARG A 18 -9.617 -4.228 1.809 1.00 0.00 C ATOM 223 CD ARG A 18 -10.101 -2.913 1.219 1.00 0.00 C ATOM 224 NE ARG A 18 -11.520 -2.685 1.480 1.00 0.00 N ATOM 225 CZ ARG A 18 -12.094 -1.488 1.430 1.00 0.00 C ATOM 226 NH1 ARG A 18 -11.374 -0.416 1.129 1.00 0.00 N ATOM 227 NH2 ARG A 18 -13.391 -1.362 1.680 1.00 0.00 N ATOM 0 H ARG A 18 -7.496 -5.497 4.025 1.00 0.00 H new ATOM 0 HA ARG A 18 -8.146 -6.332 1.319 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.793 -3.743 2.817 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -7.674 -3.725 1.068 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.962 -5.055 1.189 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -10.054 -4.367 2.798 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.519 -2.092 1.638 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.926 -2.912 0.143 1.00 0.00 H new ATOM 0 HE ARG A 18 -12.102 -3.489 1.714 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.377 -0.509 0.935 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -11.817 0.502 1.091 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -13.948 -2.185 1.911 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -13.831 -0.443 1.641 1.00 0.00 H new ATOM 241 N LYS A 19 -6.013 -5.705 0.040 1.00 0.00 N ATOM 242 CA LYS A 19 -4.720 -5.703 -0.633 1.00 0.00 C ATOM 243 C LYS A 19 -4.646 -4.584 -1.667 1.00 0.00 C ATOM 244 O LYS A 19 -5.578 -4.383 -2.445 1.00 0.00 O ATOM 245 CB LYS A 19 -4.473 -7.054 -1.310 1.00 0.00 C ATOM 246 CG LYS A 19 -4.264 -8.195 -0.330 1.00 0.00 C ATOM 247 CD LYS A 19 -2.797 -8.359 0.031 1.00 0.00 C ATOM 248 CE LYS A 19 -2.462 -9.806 0.358 1.00 0.00 C ATOM 249 NZ LYS A 19 -2.636 -10.696 -0.823 1.00 0.00 N ATOM 0 H LYS A 19 -6.815 -5.727 -0.589 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.948 -5.532 0.117 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.321 -7.289 -1.953 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.597 -6.974 -1.954 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.844 -8.010 0.574 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.639 -9.122 -0.764 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.177 -8.019 -0.799 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.559 -7.727 0.887 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.433 -9.869 0.712 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.101 -10.152 1.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.017 -11.526 -0.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.627 -11.007 -0.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.386 -10.177 -1.689 1.00 0.00 H new ATOM 263 N ALA A 20 -3.532 -3.859 -1.669 1.00 0.00 N ATOM 264 CA ALA A 20 -3.336 -2.763 -2.609 1.00 0.00 C ATOM 265 C ALA A 20 -1.891 -2.709 -3.095 1.00 0.00 C ATOM 266 O ALA A 20 -0.968 -3.079 -2.370 1.00 0.00 O ATOM 267 CB ALA A 20 -3.729 -1.440 -1.967 1.00 0.00 C ATOM 0 H ALA A 20 -2.752 -4.011 -1.030 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.976 -2.939 -3.473 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.577 -0.630 -2.681 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.779 -1.475 -1.675 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.113 -1.266 -1.085 1.00 0.00 H new ATOM 273 N ARG A 21 -1.703 -2.245 -4.326 1.00 0.00 N ATOM 274 CA ARG A 21 -0.371 -2.144 -4.909 1.00 0.00 C ATOM 275 C ARG A 21 0.194 -0.737 -4.736 1.00 0.00 C ATOM 276 O ARG A 21 -0.468 0.252 -5.052 1.00 0.00 O ATOM 277 CB ARG A 21 -0.412 -2.509 -6.395 1.00 0.00 C ATOM 278 CG ARG A 21 0.873 -2.182 -7.138 1.00 0.00 C ATOM 279 CD ARG A 21 0.634 -2.058 -8.635 1.00 0.00 C ATOM 280 NE ARG A 21 0.205 -3.323 -9.227 1.00 0.00 N ATOM 281 CZ ARG A 21 0.232 -3.570 -10.531 1.00 0.00 C ATOM 282 NH1 ARG A 21 0.667 -2.645 -11.376 1.00 0.00 N ATOM 283 NH2 ARG A 21 -0.175 -4.745 -10.994 1.00 0.00 N ATOM 0 H ARG A 21 -2.456 -1.933 -4.939 1.00 0.00 H new ATOM 0 HA ARG A 21 0.280 -2.845 -4.387 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.617 -3.575 -6.493 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.240 -1.980 -6.868 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.288 -1.249 -6.756 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.612 -2.961 -6.950 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.123 -1.296 -8.819 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.550 -1.722 -9.122 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.134 -4.056 -8.604 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.982 -1.741 -11.024 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.687 -2.838 -12.377 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.509 -5.460 -10.348 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.154 -4.933 -11.996 1.00 0.00 H new ATOM 297 N VAL A 22 1.421 -0.656 -4.231 1.00 0.00 N ATOM 298 CA VAL A 22 2.075 0.629 -4.015 1.00 0.00 C ATOM 299 C VAL A 22 2.471 1.273 -5.339 1.00 0.00 C ATOM 300 O VAL A 22 3.034 0.618 -6.217 1.00 0.00 O ATOM 301 CB VAL A 22 3.329 0.480 -3.134 1.00 0.00 C ATOM 302 CG1 VAL A 22 4.066 1.806 -3.024 1.00 0.00 C ATOM 303 CG2 VAL A 22 2.953 -0.046 -1.757 1.00 0.00 C ATOM 0 H VAL A 22 1.982 -1.465 -3.964 1.00 0.00 H new ATOM 0 HA VAL A 22 1.355 1.268 -3.504 1.00 0.00 H new ATOM 0 HB VAL A 22 3.998 -0.242 -3.604 1.00 0.00 H new ATOM 0 HG11 VAL A 22 4.949 1.681 -2.398 1.00 0.00 H new ATOM 0 HG12 VAL A 22 4.370 2.137 -4.017 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.408 2.552 -2.578 1.00 0.00 H new ATOM 0 HG21 VAL A 22 3.851 -0.145 -1.148 1.00 0.00 H new ATOM 0 HG22 VAL A 22 2.264 0.649 -1.277 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.474 -1.020 -1.858 1.00 0.00 H new ATOM 313 N LEU A 23 2.174 2.561 -5.477 1.00 0.00 N ATOM 314 CA LEU A 23 2.500 3.295 -6.694 1.00 0.00 C ATOM 315 C LEU A 23 3.882 3.933 -6.592 1.00 0.00 C ATOM 316 O LEU A 23 4.586 4.077 -7.592 1.00 0.00 O ATOM 317 CB LEU A 23 1.447 4.372 -6.961 1.00 0.00 C ATOM 318 CG LEU A 23 -0.009 3.954 -6.751 1.00 0.00 C ATOM 319 CD1 LEU A 23 -0.943 5.129 -6.996 1.00 0.00 C ATOM 320 CD2 LEU A 23 -0.366 2.788 -7.661 1.00 0.00 C ATOM 0 H LEU A 23 1.708 3.118 -4.761 1.00 0.00 H new ATOM 0 HA LEU A 23 2.507 2.588 -7.524 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.656 5.224 -6.315 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.561 4.716 -7.989 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.128 3.631 -5.717 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.974 4.812 -6.842 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.703 5.935 -6.302 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.821 5.483 -8.020 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.406 2.504 -7.498 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.229 3.083 -8.701 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.281 1.940 -7.437 1.00 0.00 H new ATOM 332 N TYR A 24 4.264 4.312 -5.378 1.00 0.00 N ATOM 333 CA TYR A 24 5.562 4.935 -5.145 1.00 0.00 C ATOM 334 C TYR A 24 6.126 4.528 -3.787 1.00 0.00 C ATOM 335 O TYR A 24 5.380 4.321 -2.830 1.00 0.00 O ATOM 336 CB TYR A 24 5.441 6.458 -5.224 1.00 0.00 C ATOM 337 CG TYR A 24 4.537 6.937 -6.337 1.00 0.00 C ATOM 338 CD1 TYR A 24 3.160 6.999 -6.162 1.00 0.00 C ATOM 339 CD2 TYR A 24 5.059 7.328 -7.564 1.00 0.00 C ATOM 340 CE1 TYR A 24 2.329 7.435 -7.176 1.00 0.00 C ATOM 341 CE2 TYR A 24 4.236 7.767 -8.583 1.00 0.00 C ATOM 342 CZ TYR A 24 2.872 7.818 -8.384 1.00 0.00 C ATOM 343 OH TYR A 24 2.048 8.255 -9.397 1.00 0.00 O ATOM 0 H TYR A 24 3.694 4.199 -4.540 1.00 0.00 H new ATOM 0 HA TYR A 24 6.247 4.591 -5.920 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.063 6.834 -4.273 1.00 0.00 H new ATOM 0 HB3 TYR A 24 6.434 6.886 -5.364 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.732 6.701 -5.216 1.00 0.00 H new ATOM 0 HD2 TYR A 24 6.126 7.288 -7.724 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.261 7.476 -7.023 1.00 0.00 H new ATOM 0 HE2 TYR A 24 4.658 8.069 -9.530 1.00 0.00 H new ATOM 0 HH TYR A 24 2.588 8.488 -10.181 1.00 0.00 H new ATOM 353 N ASP A 25 7.447 4.417 -3.712 1.00 0.00 N ATOM 354 CA ASP A 25 8.113 4.037 -2.472 1.00 0.00 C ATOM 355 C ASP A 25 7.959 5.127 -1.416 1.00 0.00 C ATOM 356 O ASP A 25 8.477 6.233 -1.572 1.00 0.00 O ATOM 357 CB ASP A 25 9.596 3.763 -2.728 1.00 0.00 C ATOM 358 CG ASP A 25 10.216 4.770 -3.676 1.00 0.00 C ATOM 359 OD1 ASP A 25 10.305 5.959 -3.305 1.00 0.00 O ATOM 360 OD2 ASP A 25 10.613 4.369 -4.790 1.00 0.00 O ATOM 0 H ASP A 25 8.078 4.585 -4.495 1.00 0.00 H new ATOM 0 HA ASP A 25 7.642 3.127 -2.100 1.00 0.00 H new ATOM 0 HB2 ASP A 25 10.135 3.781 -1.781 1.00 0.00 H new ATOM 0 HB3 ASP A 25 9.711 2.761 -3.141 1.00 0.00 H new ATOM 365 N TYR A 26 7.244 4.808 -0.343 1.00 0.00 N ATOM 366 CA TYR A 26 7.019 5.761 0.737 1.00 0.00 C ATOM 367 C TYR A 26 8.002 5.530 1.881 1.00 0.00 C ATOM 368 O TYR A 26 8.513 4.425 2.061 1.00 0.00 O ATOM 369 CB TYR A 26 5.583 5.650 1.252 1.00 0.00 C ATOM 370 CG TYR A 26 5.332 6.438 2.518 1.00 0.00 C ATOM 371 CD1 TYR A 26 4.937 7.769 2.464 1.00 0.00 C ATOM 372 CD2 TYR A 26 5.488 5.851 3.768 1.00 0.00 C ATOM 373 CE1 TYR A 26 4.707 8.493 3.618 1.00 0.00 C ATOM 374 CE2 TYR A 26 5.258 6.567 4.927 1.00 0.00 C ATOM 375 CZ TYR A 26 4.869 7.887 4.847 1.00 0.00 C ATOM 376 OH TYR A 26 4.639 8.604 5.999 1.00 0.00 O ATOM 0 H TYR A 26 6.810 3.896 -0.198 1.00 0.00 H new ATOM 0 HA TYR A 26 7.179 6.764 0.342 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.900 5.997 0.477 1.00 0.00 H new ATOM 0 HB3 TYR A 26 5.351 4.601 1.435 1.00 0.00 H new ATOM 0 HD1 TYR A 26 4.808 8.246 1.504 1.00 0.00 H new ATOM 0 HD2 TYR A 26 5.794 4.817 3.835 1.00 0.00 H new ATOM 0 HE1 TYR A 26 4.402 9.527 3.558 1.00 0.00 H new ATOM 0 HE2 TYR A 26 5.382 6.095 5.890 1.00 0.00 H new ATOM 0 HH TYR A 26 4.087 8.073 6.610 1.00 0.00 H new ATOM 386 N ASP A 27 8.260 6.581 2.651 1.00 0.00 N ATOM 387 CA ASP A 27 9.179 6.495 3.780 1.00 0.00 C ATOM 388 C ASP A 27 8.492 6.917 5.074 1.00 0.00 C ATOM 389 O ASP A 27 7.961 8.023 5.175 1.00 0.00 O ATOM 390 CB ASP A 27 10.409 7.370 3.531 1.00 0.00 C ATOM 391 CG ASP A 27 11.524 7.096 4.521 1.00 0.00 C ATOM 392 OD1 ASP A 27 11.638 5.941 4.981 1.00 0.00 O ATOM 393 OD2 ASP A 27 12.282 8.037 4.837 1.00 0.00 O ATOM 0 H ASP A 27 7.846 7.503 2.514 1.00 0.00 H new ATOM 0 HA ASP A 27 9.496 5.457 3.881 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.775 7.198 2.519 1.00 0.00 H new ATOM 0 HB3 ASP A 27 10.123 8.420 3.592 1.00 0.00 H new ATOM 398 N ALA A 28 8.505 6.028 6.062 1.00 0.00 N ATOM 399 CA ALA A 28 7.883 6.309 7.351 1.00 0.00 C ATOM 400 C ALA A 28 8.601 7.447 8.070 1.00 0.00 C ATOM 401 O ALA A 28 9.830 7.500 8.094 1.00 0.00 O ATOM 402 CB ALA A 28 7.874 5.058 8.216 1.00 0.00 C ATOM 0 H ALA A 28 8.939 5.107 5.995 1.00 0.00 H new ATOM 0 HA ALA A 28 6.854 6.620 7.171 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.407 5.282 9.175 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.311 4.272 7.713 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.898 4.722 8.381 1.00 0.00 H new ATOM 408 N ALA A 29 7.825 8.354 8.653 1.00 0.00 N ATOM 409 CA ALA A 29 8.387 9.490 9.374 1.00 0.00 C ATOM 410 C ALA A 29 8.648 9.138 10.834 1.00 0.00 C ATOM 411 O ALA A 29 9.655 9.549 11.411 1.00 0.00 O ATOM 412 CB ALA A 29 7.456 10.690 9.276 1.00 0.00 C ATOM 0 H ALA A 29 6.805 8.325 8.640 1.00 0.00 H new ATOM 0 HA ALA A 29 9.341 9.746 8.913 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.888 11.531 9.819 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.324 10.963 8.229 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.489 10.436 9.710 1.00 0.00 H new ATOM 418 N ASN A 30 7.735 8.376 11.428 1.00 0.00 N ATOM 419 CA ASN A 30 7.867 7.971 12.822 1.00 0.00 C ATOM 420 C ASN A 30 7.483 6.505 13.001 1.00 0.00 C ATOM 421 O ASN A 30 7.208 5.802 12.029 1.00 0.00 O ATOM 422 CB ASN A 30 6.991 8.851 13.716 1.00 0.00 C ATOM 423 CG ASN A 30 6.726 10.213 13.104 1.00 0.00 C ATOM 424 OD1 ASN A 30 7.536 11.131 13.229 1.00 0.00 O ATOM 425 ND2 ASN A 30 5.585 10.350 12.437 1.00 0.00 N ATOM 0 H ASN A 30 6.896 8.027 10.965 1.00 0.00 H new ATOM 0 HA ASN A 30 8.910 8.094 13.113 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.042 8.347 13.899 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.476 8.979 14.684 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.352 11.243 12.004 1.00 0.00 H new ATOM 0 HD22 ASN A 30 4.942 9.562 12.358 1.00 0.00 H new ATOM 432 N SER A 31 7.466 6.052 14.250 1.00 0.00 N ATOM 433 CA SER A 31 7.119 4.669 14.557 1.00 0.00 C ATOM 434 C SER A 31 5.642 4.406 14.282 1.00 0.00 C ATOM 435 O SER A 31 5.157 3.286 14.447 1.00 0.00 O ATOM 436 CB SER A 31 7.442 4.352 16.019 1.00 0.00 C ATOM 437 OG SER A 31 6.735 5.213 16.895 1.00 0.00 O ATOM 0 H SER A 31 7.688 6.622 15.066 1.00 0.00 H new ATOM 0 HA SER A 31 7.712 4.020 13.913 1.00 0.00 H new ATOM 0 HB2 SER A 31 7.183 3.315 16.235 1.00 0.00 H new ATOM 0 HB3 SER A 31 8.514 4.455 16.189 1.00 0.00 H new ATOM 0 HG SER A 31 6.957 4.989 17.823 1.00 0.00 H new ATOM 443 N THR A 32 4.930 5.447 13.862 1.00 0.00 N ATOM 444 CA THR A 32 3.508 5.330 13.564 1.00 0.00 C ATOM 445 C THR A 32 3.275 5.083 12.078 1.00 0.00 C ATOM 446 O THR A 32 2.191 4.667 11.672 1.00 0.00 O ATOM 447 CB THR A 32 2.740 6.596 13.989 1.00 0.00 C ATOM 448 OG1 THR A 32 3.412 7.763 13.504 1.00 0.00 O ATOM 449 CG2 THR A 32 2.614 6.669 15.504 1.00 0.00 C ATOM 0 H THR A 32 5.315 6.381 13.721 1.00 0.00 H new ATOM 0 HA THR A 32 3.135 4.478 14.133 1.00 0.00 H new ATOM 0 HB THR A 32 1.740 6.549 13.559 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.916 8.563 13.777 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.068 7.571 15.781 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.076 5.793 15.867 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.608 6.695 15.951 1.00 0.00 H new ATOM 457 N GLU A 33 4.300 5.343 11.272 1.00 0.00 N ATOM 458 CA GLU A 33 4.205 5.148 9.830 1.00 0.00 C ATOM 459 C GLU A 33 5.131 4.025 9.371 1.00 0.00 C ATOM 460 O GLU A 33 6.117 3.706 10.036 1.00 0.00 O ATOM 461 CB GLU A 33 4.554 6.444 9.094 1.00 0.00 C ATOM 462 CG GLU A 33 3.632 7.603 9.434 1.00 0.00 C ATOM 463 CD GLU A 33 4.312 8.951 9.287 1.00 0.00 C ATOM 464 OE1 GLU A 33 5.053 9.344 10.212 1.00 0.00 O ATOM 465 OE2 GLU A 33 4.102 9.612 8.249 1.00 0.00 O ATOM 0 H GLU A 33 5.204 5.689 11.593 1.00 0.00 H new ATOM 0 HA GLU A 33 3.178 4.869 9.593 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.580 6.724 9.334 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.516 6.264 8.020 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.757 7.569 8.785 1.00 0.00 H new ATOM 0 HG3 GLU A 33 3.275 7.490 10.457 1.00 0.00 H new ATOM 472 N LEU A 34 4.805 3.428 8.230 1.00 0.00 N ATOM 473 CA LEU A 34 5.606 2.340 7.680 1.00 0.00 C ATOM 474 C LEU A 34 6.165 2.712 6.311 1.00 0.00 C ATOM 475 O LEU A 34 5.577 3.517 5.587 1.00 0.00 O ATOM 476 CB LEU A 34 4.765 1.067 7.571 1.00 0.00 C ATOM 477 CG LEU A 34 4.803 0.131 8.780 1.00 0.00 C ATOM 478 CD1 LEU A 34 3.849 -1.037 8.582 1.00 0.00 C ATOM 479 CD2 LEU A 34 6.220 -0.370 9.022 1.00 0.00 C ATOM 0 H LEU A 34 3.992 3.679 7.668 1.00 0.00 H new ATOM 0 HA LEU A 34 6.442 2.160 8.356 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.729 1.354 7.392 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.097 0.510 6.695 1.00 0.00 H new ATOM 0 HG LEU A 34 4.481 0.690 9.659 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.890 -1.692 9.452 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.834 -0.661 8.459 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.139 -1.597 7.693 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.228 -1.035 9.886 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.569 -0.912 8.143 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.879 0.478 9.210 1.00 0.00 H new ATOM 491 N SER A 35 7.302 2.120 5.960 1.00 0.00 N ATOM 492 CA SER A 35 7.941 2.391 4.678 1.00 0.00 C ATOM 493 C SER A 35 7.359 1.504 3.582 1.00 0.00 C ATOM 494 O SER A 35 7.184 0.299 3.770 1.00 0.00 O ATOM 495 CB SER A 35 9.452 2.170 4.780 1.00 0.00 C ATOM 496 OG SER A 35 10.043 3.095 5.677 1.00 0.00 O ATOM 0 H SER A 35 7.800 1.449 6.546 1.00 0.00 H new ATOM 0 HA SER A 35 7.750 3.432 4.418 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.652 1.153 5.117 1.00 0.00 H new ATOM 0 HB3 SER A 35 9.905 2.274 3.794 1.00 0.00 H new ATOM 0 HG SER A 35 11.008 2.932 5.726 1.00 0.00 H new ATOM 502 N LEU A 36 7.061 2.107 2.437 1.00 0.00 N ATOM 503 CA LEU A 36 6.498 1.373 1.309 1.00 0.00 C ATOM 504 C LEU A 36 7.418 1.451 0.095 1.00 0.00 C ATOM 505 O LEU A 36 8.161 2.419 -0.074 1.00 0.00 O ATOM 506 CB LEU A 36 5.117 1.927 0.953 1.00 0.00 C ATOM 507 CG LEU A 36 4.159 2.145 2.125 1.00 0.00 C ATOM 508 CD1 LEU A 36 2.932 2.923 1.673 1.00 0.00 C ATOM 509 CD2 LEU A 36 3.752 0.812 2.736 1.00 0.00 C ATOM 0 H LEU A 36 7.200 3.103 2.265 1.00 0.00 H new ATOM 0 HA LEU A 36 6.399 0.327 1.600 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.251 2.878 0.437 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.645 1.245 0.246 1.00 0.00 H new ATOM 0 HG LEU A 36 4.674 2.729 2.887 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.261 3.069 2.520 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.240 3.893 1.283 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.415 2.365 0.892 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.070 0.986 3.568 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.255 0.203 1.981 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.639 0.291 3.096 1.00 0.00 H new ATOM 521 N LEU A 37 7.363 0.427 -0.749 1.00 0.00 N ATOM 522 CA LEU A 37 8.189 0.380 -1.950 1.00 0.00 C ATOM 523 C LEU A 37 7.329 0.462 -3.207 1.00 0.00 C ATOM 524 O LEU A 37 6.123 0.224 -3.162 1.00 0.00 O ATOM 525 CB LEU A 37 9.021 -0.904 -1.971 1.00 0.00 C ATOM 526 CG LEU A 37 10.298 -0.890 -1.130 1.00 0.00 C ATOM 527 CD1 LEU A 37 10.940 -2.269 -1.112 1.00 0.00 C ATOM 528 CD2 LEU A 37 11.275 0.149 -1.661 1.00 0.00 C ATOM 0 H LEU A 37 6.755 -0.382 -0.624 1.00 0.00 H new ATOM 0 HA LEU A 37 8.859 1.240 -1.934 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.393 -1.726 -1.628 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.293 -1.120 -3.004 1.00 0.00 H new ATOM 0 HG LEU A 37 10.034 -0.621 -0.107 1.00 0.00 H new ATOM 0 HD11 LEU A 37 11.847 -2.240 -0.509 1.00 0.00 H new ATOM 0 HD12 LEU A 37 10.243 -2.989 -0.684 1.00 0.00 H new ATOM 0 HD13 LEU A 37 11.190 -2.567 -2.130 1.00 0.00 H new ATOM 0 HD21 LEU A 37 12.178 0.145 -1.050 1.00 0.00 H new ATOM 0 HD22 LEU A 37 11.534 -0.089 -2.693 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.814 1.136 -1.621 1.00 0.00 H new ATOM 540 N ALA A 38 7.959 0.799 -4.328 1.00 0.00 N ATOM 541 CA ALA A 38 7.252 0.908 -5.598 1.00 0.00 C ATOM 542 C ALA A 38 7.041 -0.464 -6.229 1.00 0.00 C ATOM 543 O ALA A 38 7.974 -1.261 -6.330 1.00 0.00 O ATOM 544 CB ALA A 38 8.015 1.818 -6.550 1.00 0.00 C ATOM 0 H ALA A 38 8.957 1.001 -4.382 1.00 0.00 H new ATOM 0 HA ALA A 38 6.272 1.343 -5.404 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.476 1.890 -7.495 1.00 0.00 H new ATOM 0 HB2 ALA A 38 8.108 2.810 -6.108 1.00 0.00 H new ATOM 0 HB3 ALA A 38 9.008 1.406 -6.730 1.00 0.00 H new ATOM 550 N ASP A 39 5.811 -0.733 -6.651 1.00 0.00 N ATOM 551 CA ASP A 39 5.478 -2.009 -7.272 1.00 0.00 C ATOM 552 C ASP A 39 5.425 -3.123 -6.231 1.00 0.00 C ATOM 553 O ASP A 39 5.891 -4.236 -6.476 1.00 0.00 O ATOM 554 CB ASP A 39 6.500 -2.355 -8.356 1.00 0.00 C ATOM 555 CG ASP A 39 6.838 -1.166 -9.234 1.00 0.00 C ATOM 556 OD1 ASP A 39 5.903 -0.449 -9.646 1.00 0.00 O ATOM 557 OD2 ASP A 39 8.037 -0.953 -9.509 1.00 0.00 O ATOM 0 H ASP A 39 5.028 -0.084 -6.574 1.00 0.00 H new ATOM 0 HA ASP A 39 4.493 -1.916 -7.729 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.411 -2.727 -7.887 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.109 -3.161 -8.976 1.00 0.00 H new ATOM 562 N GLU A 40 4.855 -2.815 -5.070 1.00 0.00 N ATOM 563 CA GLU A 40 4.744 -3.791 -3.992 1.00 0.00 C ATOM 564 C GLU A 40 3.346 -3.769 -3.381 1.00 0.00 C ATOM 565 O GLU A 40 2.815 -2.707 -3.056 1.00 0.00 O ATOM 566 CB GLU A 40 5.790 -3.510 -2.911 1.00 0.00 C ATOM 567 CG GLU A 40 5.298 -2.579 -1.816 1.00 0.00 C ATOM 568 CD GLU A 40 6.245 -2.519 -0.633 1.00 0.00 C ATOM 569 OE1 GLU A 40 7.232 -3.283 -0.622 1.00 0.00 O ATOM 570 OE2 GLU A 40 5.998 -1.706 0.283 1.00 0.00 O ATOM 0 H GLU A 40 4.463 -1.899 -4.852 1.00 0.00 H new ATOM 0 HA GLU A 40 4.923 -4.781 -4.412 1.00 0.00 H new ATOM 0 HB2 GLU A 40 6.099 -4.454 -2.462 1.00 0.00 H new ATOM 0 HB3 GLU A 40 6.674 -3.074 -3.377 1.00 0.00 H new ATOM 0 HG2 GLU A 40 5.171 -1.577 -2.226 1.00 0.00 H new ATOM 0 HG3 GLU A 40 4.317 -2.911 -1.475 1.00 0.00 H new ATOM 577 N VAL A 41 2.755 -4.950 -3.228 1.00 0.00 N ATOM 578 CA VAL A 41 1.419 -5.068 -2.656 1.00 0.00 C ATOM 579 C VAL A 41 1.480 -5.567 -1.216 1.00 0.00 C ATOM 580 O VAL A 41 2.019 -6.640 -0.943 1.00 0.00 O ATOM 581 CB VAL A 41 0.537 -6.022 -3.482 1.00 0.00 C ATOM 582 CG1 VAL A 41 -0.701 -6.421 -2.694 1.00 0.00 C ATOM 583 CG2 VAL A 41 0.152 -5.380 -4.806 1.00 0.00 C ATOM 0 H VAL A 41 3.181 -5.839 -3.492 1.00 0.00 H new ATOM 0 HA VAL A 41 0.978 -4.071 -2.674 1.00 0.00 H new ATOM 0 HB VAL A 41 1.110 -6.925 -3.695 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.312 -7.095 -3.294 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.401 -6.924 -1.775 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.278 -5.530 -2.448 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.471 -6.069 -5.377 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.402 -4.461 -4.617 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.053 -5.150 -5.375 1.00 0.00 H new ATOM 593 N ILE A 42 0.924 -4.782 -0.300 1.00 0.00 N ATOM 594 CA ILE A 42 0.913 -5.145 1.112 1.00 0.00 C ATOM 595 C ILE A 42 -0.513 -5.268 1.637 1.00 0.00 C ATOM 596 O ILE A 42 -1.475 -4.953 0.936 1.00 0.00 O ATOM 597 CB ILE A 42 1.675 -4.113 1.964 1.00 0.00 C ATOM 598 CG1 ILE A 42 1.009 -2.740 1.858 1.00 0.00 C ATOM 599 CG2 ILE A 42 3.131 -4.037 1.528 1.00 0.00 C ATOM 600 CD1 ILE A 42 1.337 -1.818 3.012 1.00 0.00 C ATOM 0 H ILE A 42 0.475 -3.890 -0.510 1.00 0.00 H new ATOM 0 HA ILE A 42 1.412 -6.111 1.194 1.00 0.00 H new ATOM 0 HB ILE A 42 1.645 -4.431 3.006 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.318 -2.266 0.926 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.072 -2.873 1.805 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.656 -3.303 2.140 1.00 0.00 H new ATOM 0 HG22 ILE A 42 3.599 -5.014 1.651 1.00 0.00 H new ATOM 0 HG23 ILE A 42 3.182 -3.739 0.481 1.00 0.00 H new ATOM 0 HD11 ILE A 42 0.831 -0.863 2.870 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.003 -2.271 3.946 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.414 -1.655 3.053 1.00 0.00 H new ATOM 612 N THR A 43 -0.643 -5.728 2.878 1.00 0.00 N ATOM 613 CA THR A 43 -1.951 -5.892 3.499 1.00 0.00 C ATOM 614 C THR A 43 -2.411 -4.599 4.162 1.00 0.00 C ATOM 615 O THR A 43 -1.794 -4.124 5.115 1.00 0.00 O ATOM 616 CB THR A 43 -1.937 -7.018 4.550 1.00 0.00 C ATOM 617 OG1 THR A 43 -1.725 -8.282 3.911 1.00 0.00 O ATOM 618 CG2 THR A 43 -3.244 -7.049 5.328 1.00 0.00 C ATOM 0 H THR A 43 0.142 -5.993 3.472 1.00 0.00 H new ATOM 0 HA THR A 43 -2.647 -6.157 2.703 1.00 0.00 H new ATOM 0 HB THR A 43 -1.123 -6.824 5.248 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.716 -8.992 4.586 1.00 0.00 H new ATOM 0 HG21 THR A 43 -3.210 -7.852 6.064 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.387 -6.096 5.837 1.00 0.00 H new ATOM 0 HG23 THR A 43 -4.072 -7.221 4.641 1.00 0.00 H new ATOM 626 N VAL A 44 -3.501 -4.033 3.652 1.00 0.00 N ATOM 627 CA VAL A 44 -4.046 -2.795 4.197 1.00 0.00 C ATOM 628 C VAL A 44 -5.397 -3.035 4.862 1.00 0.00 C ATOM 629 O VAL A 44 -6.229 -3.784 4.350 1.00 0.00 O ATOM 630 CB VAL A 44 -4.208 -1.724 3.102 1.00 0.00 C ATOM 631 CG1 VAL A 44 -2.855 -1.350 2.517 1.00 0.00 C ATOM 632 CG2 VAL A 44 -5.152 -2.213 2.014 1.00 0.00 C ATOM 0 H VAL A 44 -4.024 -4.412 2.862 1.00 0.00 H new ATOM 0 HA VAL A 44 -3.336 -2.437 4.943 1.00 0.00 H new ATOM 0 HB VAL A 44 -4.642 -0.831 3.553 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.989 -0.592 1.745 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -2.214 -0.955 3.305 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.390 -2.234 2.081 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -5.255 -1.444 1.249 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -4.750 -3.121 1.564 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -6.129 -2.425 2.448 1.00 0.00 H new ATOM 642 N PHE A 45 -5.608 -2.394 6.007 1.00 0.00 N ATOM 643 CA PHE A 45 -6.858 -2.537 6.744 1.00 0.00 C ATOM 644 C PHE A 45 -7.173 -1.270 7.533 1.00 0.00 C ATOM 645 O PHE A 45 -6.273 -0.611 8.055 1.00 0.00 O ATOM 646 CB PHE A 45 -6.782 -3.736 7.691 1.00 0.00 C ATOM 647 CG PHE A 45 -5.457 -3.867 8.386 1.00 0.00 C ATOM 648 CD1 PHE A 45 -4.304 -4.131 7.665 1.00 0.00 C ATOM 649 CD2 PHE A 45 -5.366 -3.727 9.762 1.00 0.00 C ATOM 650 CE1 PHE A 45 -3.084 -4.252 8.302 1.00 0.00 C ATOM 651 CE2 PHE A 45 -4.148 -3.847 10.404 1.00 0.00 C ATOM 652 CZ PHE A 45 -3.006 -4.111 9.674 1.00 0.00 C ATOM 0 H PHE A 45 -4.929 -1.771 6.444 1.00 0.00 H new ATOM 0 HA PHE A 45 -7.659 -2.703 6.023 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -7.569 -3.648 8.440 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -6.979 -4.648 7.127 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -4.359 -4.244 6.592 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -6.256 -3.522 10.338 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -2.192 -4.457 7.728 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -4.089 -3.734 11.477 1.00 0.00 H new ATOM 0 HZ PHE A 45 -2.054 -4.207 10.175 1.00 0.00 H new ATOM 662 N SER A 46 -8.456 -0.934 7.617 1.00 0.00 N ATOM 663 CA SER A 46 -8.890 0.256 8.339 1.00 0.00 C ATOM 664 C SER A 46 -8.933 -0.006 9.841 1.00 0.00 C ATOM 665 O SER A 46 -9.075 -1.147 10.281 1.00 0.00 O ATOM 666 CB SER A 46 -10.268 0.702 7.847 1.00 0.00 C ATOM 667 OG SER A 46 -10.155 1.591 6.750 1.00 0.00 O ATOM 0 H SER A 46 -9.214 -1.470 7.194 1.00 0.00 H new ATOM 0 HA SER A 46 -8.169 1.051 8.147 1.00 0.00 H new ATOM 0 HB2 SER A 46 -10.853 -0.170 7.554 1.00 0.00 H new ATOM 0 HB3 SER A 46 -10.808 1.189 8.659 1.00 0.00 H new ATOM 0 HG SER A 46 -11.049 1.860 6.453 1.00 0.00 H new ATOM 673 N VAL A 47 -8.811 1.060 10.625 1.00 0.00 N ATOM 674 CA VAL A 47 -8.837 0.948 12.079 1.00 0.00 C ATOM 675 C VAL A 47 -9.541 2.144 12.710 1.00 0.00 C ATOM 676 O VAL A 47 -9.347 3.285 12.291 1.00 0.00 O ATOM 677 CB VAL A 47 -7.414 0.839 12.659 1.00 0.00 C ATOM 678 CG1 VAL A 47 -7.466 0.494 14.139 1.00 0.00 C ATOM 679 CG2 VAL A 47 -6.603 -0.193 11.891 1.00 0.00 C ATOM 0 H VAL A 47 -8.693 2.012 10.278 1.00 0.00 H new ATOM 0 HA VAL A 47 -9.389 0.039 12.317 1.00 0.00 H new ATOM 0 HB VAL A 47 -6.922 1.806 12.553 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -6.452 0.421 14.531 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -8.008 1.273 14.675 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -7.976 -0.460 14.273 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -5.601 -0.257 12.314 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -7.090 -1.166 11.963 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -6.536 0.102 10.844 1.00 0.00 H new ATOM 689 N VAL A 48 -10.361 1.874 13.721 1.00 0.00 N ATOM 690 CA VAL A 48 -11.094 2.928 14.412 1.00 0.00 C ATOM 691 C VAL A 48 -10.172 4.082 14.791 1.00 0.00 C ATOM 692 O VAL A 48 -9.097 3.873 15.351 1.00 0.00 O ATOM 693 CB VAL A 48 -11.779 2.394 15.684 1.00 0.00 C ATOM 694 CG1 VAL A 48 -12.173 3.542 16.601 1.00 0.00 C ATOM 695 CG2 VAL A 48 -12.992 1.550 15.322 1.00 0.00 C ATOM 0 H VAL A 48 -10.534 0.935 14.079 1.00 0.00 H new ATOM 0 HA VAL A 48 -11.856 3.288 13.721 1.00 0.00 H new ATOM 0 HB VAL A 48 -11.071 1.761 16.218 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -12.655 3.145 17.494 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -11.282 4.101 16.888 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -12.864 4.204 16.079 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -13.463 1.181 16.233 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -13.705 2.158 14.765 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -12.678 0.706 14.708 1.00 0.00 H new ATOM 705 N GLY A 49 -10.601 5.302 14.482 1.00 0.00 N ATOM 706 CA GLY A 49 -9.802 6.471 14.797 1.00 0.00 C ATOM 707 C GLY A 49 -8.692 6.704 13.792 1.00 0.00 C ATOM 708 O GLY A 49 -7.714 7.390 14.085 1.00 0.00 O ATOM 0 H GLY A 49 -11.488 5.501 14.019 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -10.447 7.349 14.831 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.369 6.354 15.791 1.00 0.00 H new ATOM 712 N MET A 50 -8.843 6.129 12.603 1.00 0.00 N ATOM 713 CA MET A 50 -7.844 6.277 11.551 1.00 0.00 C ATOM 714 C MET A 50 -8.346 7.208 10.452 1.00 0.00 C ATOM 715 O MET A 50 -9.520 7.171 10.082 1.00 0.00 O ATOM 716 CB MET A 50 -7.491 4.912 10.957 1.00 0.00 C ATOM 717 CG MET A 50 -6.525 4.990 9.786 1.00 0.00 C ATOM 718 SD MET A 50 -4.806 5.136 10.312 1.00 0.00 S ATOM 719 CE MET A 50 -4.217 3.472 10.010 1.00 0.00 C ATOM 0 H MET A 50 -9.647 5.557 12.344 1.00 0.00 H new ATOM 0 HA MET A 50 -6.949 6.715 11.993 1.00 0.00 H new ATOM 0 HB2 MET A 50 -7.054 4.288 11.737 1.00 0.00 H new ATOM 0 HB3 MET A 50 -8.407 4.420 10.630 1.00 0.00 H new ATOM 0 HG2 MET A 50 -6.637 4.100 9.168 1.00 0.00 H new ATOM 0 HG3 MET A 50 -6.784 5.846 9.163 1.00 0.00 H new ATOM 0 HE1 MET A 50 -4.049 2.967 10.961 1.00 0.00 H new ATOM 0 HE2 MET A 50 -4.961 2.922 9.434 1.00 0.00 H new ATOM 0 HE3 MET A 50 -3.282 3.513 9.450 1.00 0.00 H new ATOM 729 N ASP A 51 -7.450 8.042 9.934 1.00 0.00 N ATOM 730 CA ASP A 51 -7.803 8.982 8.877 1.00 0.00 C ATOM 731 C ASP A 51 -8.073 8.250 7.566 1.00 0.00 C ATOM 732 O ASP A 51 -7.451 7.228 7.274 1.00 0.00 O ATOM 733 CB ASP A 51 -6.683 10.006 8.681 1.00 0.00 C ATOM 734 CG ASP A 51 -5.889 10.244 9.950 1.00 0.00 C ATOM 735 OD1 ASP A 51 -6.318 11.083 10.770 1.00 0.00 O ATOM 736 OD2 ASP A 51 -4.838 9.592 10.124 1.00 0.00 O ATOM 0 H ASP A 51 -6.475 8.086 10.229 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.713 9.502 9.177 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -6.012 9.660 7.895 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -7.112 10.949 8.342 1.00 0.00 H new ATOM 741 N SER A 52 -9.007 8.778 6.781 1.00 0.00 N ATOM 742 CA SER A 52 -9.364 8.171 5.504 1.00 0.00 C ATOM 743 C SER A 52 -8.189 8.223 4.531 1.00 0.00 C ATOM 744 O SER A 52 -8.197 7.557 3.495 1.00 0.00 O ATOM 745 CB SER A 52 -10.574 8.884 4.897 1.00 0.00 C ATOM 746 OG SER A 52 -10.342 10.277 4.784 1.00 0.00 O ATOM 0 H SER A 52 -9.530 9.624 7.007 1.00 0.00 H new ATOM 0 HA SER A 52 -9.619 7.127 5.685 1.00 0.00 H new ATOM 0 HB2 SER A 52 -10.790 8.467 3.913 1.00 0.00 H new ATOM 0 HB3 SER A 52 -11.453 8.708 5.517 1.00 0.00 H new ATOM 0 HG SER A 52 -11.129 10.709 4.392 1.00 0.00 H new ATOM 752 N ASP A 53 -7.182 9.019 4.872 1.00 0.00 N ATOM 753 CA ASP A 53 -5.999 9.158 4.030 1.00 0.00 C ATOM 754 C ASP A 53 -4.850 8.306 4.562 1.00 0.00 C ATOM 755 O ASP A 53 -3.697 8.488 4.170 1.00 0.00 O ATOM 756 CB ASP A 53 -5.570 10.624 3.954 1.00 0.00 C ATOM 757 CG ASP A 53 -6.681 11.527 3.455 1.00 0.00 C ATOM 758 OD1 ASP A 53 -7.426 11.104 2.546 1.00 0.00 O ATOM 759 OD2 ASP A 53 -6.806 12.656 3.973 1.00 0.00 O ATOM 0 H ASP A 53 -7.161 9.578 5.725 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.253 8.810 3.029 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.250 10.958 4.941 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -4.708 10.714 3.293 1.00 0.00 H new ATOM 764 N TRP A 54 -5.173 7.379 5.456 1.00 0.00 N ATOM 765 CA TRP A 54 -4.168 6.500 6.043 1.00 0.00 C ATOM 766 C TRP A 54 -4.784 5.169 6.458 1.00 0.00 C ATOM 767 O TRP A 54 -5.758 5.132 7.211 1.00 0.00 O ATOM 768 CB TRP A 54 -3.515 7.173 7.251 1.00 0.00 C ATOM 769 CG TRP A 54 -2.667 8.354 6.887 1.00 0.00 C ATOM 770 CD1 TRP A 54 -3.082 9.647 6.739 1.00 0.00 C ATOM 771 CD2 TRP A 54 -1.260 8.350 6.624 1.00 0.00 C ATOM 772 NE1 TRP A 54 -2.018 10.446 6.400 1.00 0.00 N ATOM 773 CE2 TRP A 54 -0.888 9.675 6.324 1.00 0.00 C ATOM 774 CE3 TRP A 54 -0.277 7.356 6.616 1.00 0.00 C ATOM 775 CZ2 TRP A 54 0.423 10.029 6.017 1.00 0.00 C ATOM 776 CZ3 TRP A 54 1.024 7.709 6.311 1.00 0.00 C ATOM 777 CH2 TRP A 54 1.365 9.036 6.016 1.00 0.00 C ATOM 0 H TRP A 54 -6.123 7.216 5.790 1.00 0.00 H new ATOM 0 HA TRP A 54 -3.406 6.306 5.288 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -4.293 7.493 7.944 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -2.901 6.442 7.777 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -4.098 9.990 6.869 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -2.062 11.451 6.232 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.530 6.331 6.844 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.687 11.051 5.788 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 1.791 6.949 6.300 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.391 9.280 5.783 1.00 0.00 H new ATOM 788 N LEU A 55 -4.212 4.077 5.963 1.00 0.00 N ATOM 789 CA LEU A 55 -4.706 2.742 6.283 1.00 0.00 C ATOM 790 C LEU A 55 -3.678 1.963 7.098 1.00 0.00 C ATOM 791 O LEU A 55 -2.542 2.403 7.267 1.00 0.00 O ATOM 792 CB LEU A 55 -5.041 1.979 5.000 1.00 0.00 C ATOM 793 CG LEU A 55 -6.469 2.139 4.478 1.00 0.00 C ATOM 794 CD1 LEU A 55 -6.573 1.639 3.046 1.00 0.00 C ATOM 795 CD2 LEU A 55 -7.451 1.399 5.376 1.00 0.00 C ATOM 0 H LEU A 55 -3.406 4.090 5.338 1.00 0.00 H new ATOM 0 HA LEU A 55 -5.611 2.850 6.881 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -4.352 2.301 4.219 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -4.855 0.919 5.172 1.00 0.00 H new ATOM 0 HG LEU A 55 -6.723 3.199 4.490 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.597 1.761 2.691 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -5.898 2.212 2.410 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -6.299 0.585 3.008 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -8.463 1.524 4.990 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -7.198 0.339 5.396 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -7.396 1.804 6.387 1.00 0.00 H new ATOM 807 N MET A 56 -4.086 0.801 7.599 1.00 0.00 N ATOM 808 CA MET A 56 -3.200 -0.041 8.393 1.00 0.00 C ATOM 809 C MET A 56 -2.433 -1.015 7.503 1.00 0.00 C ATOM 810 O MET A 56 -2.976 -2.029 7.065 1.00 0.00 O ATOM 811 CB MET A 56 -4.000 -0.814 9.443 1.00 0.00 C ATOM 812 CG MET A 56 -3.217 -1.102 10.714 1.00 0.00 C ATOM 813 SD MET A 56 -2.776 0.398 11.613 1.00 0.00 S ATOM 814 CE MET A 56 -1.041 0.097 11.941 1.00 0.00 C ATOM 0 H MET A 56 -5.024 0.422 7.469 1.00 0.00 H new ATOM 0 HA MET A 56 -2.482 0.606 8.898 1.00 0.00 H new ATOM 0 HB2 MET A 56 -4.894 -0.245 9.698 1.00 0.00 H new ATOM 0 HB3 MET A 56 -4.335 -1.757 9.011 1.00 0.00 H new ATOM 0 HG2 MET A 56 -3.809 -1.749 11.362 1.00 0.00 H new ATOM 0 HG3 MET A 56 -2.309 -1.649 10.461 1.00 0.00 H new ATOM 0 HE1 MET A 56 -0.532 1.046 12.108 1.00 0.00 H new ATOM 0 HE2 MET A 56 -0.942 -0.529 12.828 1.00 0.00 H new ATOM 0 HE3 MET A 56 -0.592 -0.410 11.087 1.00 0.00 H new ATOM 824 N GLY A 57 -1.169 -0.700 7.240 1.00 0.00 N ATOM 825 CA GLY A 57 -0.350 -1.557 6.403 1.00 0.00 C ATOM 826 C GLY A 57 0.546 -2.473 7.213 1.00 0.00 C ATOM 827 O GLY A 57 1.146 -2.050 8.200 1.00 0.00 O ATOM 0 H GLY A 57 -0.697 0.133 7.591 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.995 -2.158 5.763 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.264 -0.940 5.747 1.00 0.00 H new ATOM 831 N GLU A 58 0.634 -3.732 6.795 1.00 0.00 N ATOM 832 CA GLU A 58 1.461 -4.711 7.491 1.00 0.00 C ATOM 833 C GLU A 58 2.600 -5.195 6.598 1.00 0.00 C ATOM 834 O GLU A 58 2.377 -5.913 5.624 1.00 0.00 O ATOM 835 CB GLU A 58 0.612 -5.901 7.942 1.00 0.00 C ATOM 836 CG GLU A 58 1.311 -6.803 8.945 1.00 0.00 C ATOM 837 CD GLU A 58 0.383 -7.844 9.540 1.00 0.00 C ATOM 838 OE1 GLU A 58 -0.131 -8.687 8.776 1.00 0.00 O ATOM 839 OE2 GLU A 58 0.171 -7.815 10.771 1.00 0.00 O ATOM 0 H GLU A 58 0.143 -4.098 5.979 1.00 0.00 H new ATOM 0 HA GLU A 58 1.890 -4.227 8.368 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -0.313 -5.530 8.383 1.00 0.00 H new ATOM 0 HB3 GLU A 58 0.334 -6.490 7.068 1.00 0.00 H new ATOM 0 HG2 GLU A 58 2.147 -7.304 8.457 1.00 0.00 H new ATOM 0 HG3 GLU A 58 1.729 -6.194 9.746 1.00 0.00 H new ATOM 846 N ARG A 59 3.821 -4.795 6.937 1.00 0.00 N ATOM 847 CA ARG A 59 4.995 -5.185 6.166 1.00 0.00 C ATOM 848 C ARG A 59 6.162 -5.528 7.088 1.00 0.00 C ATOM 849 O ARG A 59 6.254 -5.020 8.204 1.00 0.00 O ATOM 850 CB ARG A 59 5.400 -4.062 5.209 1.00 0.00 C ATOM 851 CG ARG A 59 6.345 -4.512 4.107 1.00 0.00 C ATOM 852 CD ARG A 59 7.051 -3.330 3.462 1.00 0.00 C ATOM 853 NE ARG A 59 8.372 -3.692 2.954 1.00 0.00 N ATOM 854 CZ ARG A 59 9.357 -2.818 2.781 1.00 0.00 C ATOM 855 NH1 ARG A 59 9.172 -1.538 3.074 1.00 0.00 N ATOM 856 NH2 ARG A 59 10.531 -3.224 2.315 1.00 0.00 N ATOM 0 H ARG A 59 4.023 -4.201 7.741 1.00 0.00 H new ATOM 0 HA ARG A 59 4.739 -6.072 5.586 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.502 -3.640 4.757 1.00 0.00 H new ATOM 0 HB3 ARG A 59 5.875 -3.264 5.779 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.085 -5.199 4.518 1.00 0.00 H new ATOM 0 HG3 ARG A 59 5.787 -5.062 3.349 1.00 0.00 H new ATOM 0 HD2 ARG A 59 6.441 -2.946 2.644 1.00 0.00 H new ATOM 0 HD3 ARG A 59 7.151 -2.526 4.191 1.00 0.00 H new ATOM 0 HE ARG A 59 8.547 -4.669 2.719 1.00 0.00 H new ATOM 0 HH11 ARG A 59 8.271 -1.222 3.433 1.00 0.00 H new ATOM 0 HH12 ARG A 59 9.931 -0.869 2.940 1.00 0.00 H new ATOM 0 HH21 ARG A 59 10.678 -4.208 2.089 1.00 0.00 H new ATOM 0 HH22 ARG A 59 11.287 -2.552 2.182 1.00 0.00 H new ATOM 870 N GLY A 60 7.051 -6.395 6.611 1.00 0.00 N ATOM 871 CA GLY A 60 8.199 -6.791 7.405 1.00 0.00 C ATOM 872 C GLY A 60 7.850 -7.001 8.865 1.00 0.00 C ATOM 873 O GLY A 60 8.333 -6.278 9.736 1.00 0.00 O ATOM 0 H GLY A 60 6.996 -6.829 5.690 1.00 0.00 H new ATOM 0 HA2 GLY A 60 8.618 -7.712 6.999 1.00 0.00 H new ATOM 0 HA3 GLY A 60 8.972 -6.027 7.326 1.00 0.00 H new ATOM 877 N ASN A 61 7.007 -7.993 9.134 1.00 0.00 N ATOM 878 CA ASN A 61 6.592 -8.294 10.499 1.00 0.00 C ATOM 879 C ASN A 61 6.395 -7.013 11.303 1.00 0.00 C ATOM 880 O ASN A 61 6.747 -6.948 12.481 1.00 0.00 O ATOM 881 CB ASN A 61 7.629 -9.186 11.185 1.00 0.00 C ATOM 882 CG ASN A 61 7.075 -9.874 12.418 1.00 0.00 C ATOM 883 OD1 ASN A 61 6.205 -9.337 13.104 1.00 0.00 O ATOM 884 ND2 ASN A 61 7.580 -11.068 12.706 1.00 0.00 N ATOM 0 H ASN A 61 6.598 -8.602 8.425 1.00 0.00 H new ATOM 0 HA ASN A 61 5.640 -8.823 10.454 1.00 0.00 H new ATOM 0 HB2 ASN A 61 7.980 -9.939 10.479 1.00 0.00 H new ATOM 0 HB3 ASN A 61 8.493 -8.584 11.466 1.00 0.00 H new ATOM 0 HD21 ASN A 61 7.248 -11.578 13.524 1.00 0.00 H new ATOM 0 HD22 ASN A 61 8.300 -11.475 12.109 1.00 0.00 H new ATOM 891 N GLN A 62 5.831 -5.997 10.659 1.00 0.00 N ATOM 892 CA GLN A 62 5.588 -4.717 11.315 1.00 0.00 C ATOM 893 C GLN A 62 4.225 -4.155 10.923 1.00 0.00 C ATOM 894 O GLN A 62 3.522 -4.727 10.090 1.00 0.00 O ATOM 895 CB GLN A 62 6.688 -3.718 10.953 1.00 0.00 C ATOM 896 CG GLN A 62 7.908 -3.804 11.856 1.00 0.00 C ATOM 897 CD GLN A 62 8.740 -2.536 11.836 1.00 0.00 C ATOM 898 OE1 GLN A 62 9.617 -2.369 10.988 1.00 0.00 O ATOM 899 NE2 GLN A 62 8.468 -1.635 12.772 1.00 0.00 N ATOM 0 H GLN A 62 5.534 -6.035 9.684 1.00 0.00 H new ATOM 0 HA GLN A 62 5.597 -4.882 12.392 1.00 0.00 H new ATOM 0 HB2 GLN A 62 6.997 -3.888 9.922 1.00 0.00 H new ATOM 0 HB3 GLN A 62 6.281 -2.708 11.001 1.00 0.00 H new ATOM 0 HG2 GLN A 62 7.586 -4.006 12.877 1.00 0.00 H new ATOM 0 HG3 GLN A 62 8.527 -4.645 11.545 1.00 0.00 H new ATOM 0 HE21 GLN A 62 7.732 -1.815 13.455 1.00 0.00 H new ATOM 0 HE22 GLN A 62 8.995 -0.762 12.808 1.00 0.00 H new ATOM 908 N LYS A 63 3.858 -3.032 11.530 1.00 0.00 N ATOM 909 CA LYS A 63 2.580 -2.390 11.244 1.00 0.00 C ATOM 910 C LYS A 63 2.678 -0.878 11.423 1.00 0.00 C ATOM 911 O LYS A 63 3.417 -0.391 12.277 1.00 0.00 O ATOM 912 CB LYS A 63 1.489 -2.952 12.158 1.00 0.00 C ATOM 913 CG LYS A 63 0.818 -4.200 11.609 1.00 0.00 C ATOM 914 CD LYS A 63 -0.088 -4.847 12.642 1.00 0.00 C ATOM 915 CE LYS A 63 -1.261 -3.946 12.998 1.00 0.00 C ATOM 916 NZ LYS A 63 -2.016 -4.458 14.175 1.00 0.00 N ATOM 0 H LYS A 63 4.427 -2.547 12.224 1.00 0.00 H new ATOM 0 HA LYS A 63 2.321 -2.599 10.206 1.00 0.00 H new ATOM 0 HB2 LYS A 63 1.924 -3.182 13.131 1.00 0.00 H new ATOM 0 HB3 LYS A 63 0.732 -2.185 12.321 1.00 0.00 H new ATOM 0 HG2 LYS A 63 0.236 -3.942 10.724 1.00 0.00 H new ATOM 0 HG3 LYS A 63 1.579 -4.914 11.293 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -0.461 -5.796 12.257 1.00 0.00 H new ATOM 0 HD3 LYS A 63 0.486 -5.071 13.541 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -0.896 -2.941 13.210 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -1.932 -3.868 12.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -2.807 -3.817 14.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -2.386 -5.407 13.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -1.383 -4.509 14.998 1.00 0.00 H new ATOM 930 N GLY A 64 1.926 -0.141 10.611 1.00 0.00 N ATOM 931 CA GLY A 64 1.942 1.308 10.697 1.00 0.00 C ATOM 932 C GLY A 64 0.900 1.953 9.806 1.00 0.00 C ATOM 933 O GLY A 64 0.074 1.265 9.204 1.00 0.00 O ATOM 0 H GLY A 64 1.306 -0.521 9.896 1.00 0.00 H new ATOM 0 HA2 GLY A 64 1.769 1.609 11.730 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.930 1.674 10.419 1.00 0.00 H new ATOM 937 N LYS A 65 0.935 3.279 9.721 1.00 0.00 N ATOM 938 CA LYS A 65 -0.014 4.018 8.898 1.00 0.00 C ATOM 939 C LYS A 65 0.524 4.207 7.484 1.00 0.00 C ATOM 940 O LYS A 65 1.617 4.741 7.291 1.00 0.00 O ATOM 941 CB LYS A 65 -0.314 5.381 9.528 1.00 0.00 C ATOM 942 CG LYS A 65 -1.069 5.291 10.842 1.00 0.00 C ATOM 943 CD LYS A 65 -1.949 6.509 11.064 1.00 0.00 C ATOM 944 CE LYS A 65 -1.124 7.784 11.157 1.00 0.00 C ATOM 945 NZ LYS A 65 -1.770 8.801 12.031 1.00 0.00 N ATOM 0 H LYS A 65 1.611 3.864 10.213 1.00 0.00 H new ATOM 0 HA LYS A 65 -0.936 3.439 8.842 1.00 0.00 H new ATOM 0 HB2 LYS A 65 0.625 5.910 9.694 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -0.896 5.977 8.825 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -1.684 4.391 10.849 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -0.360 5.199 11.665 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -2.664 6.596 10.246 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -2.526 6.380 11.980 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -0.133 7.548 11.546 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -0.984 8.199 10.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -1.177 9.654 12.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -2.705 9.046 11.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -1.881 8.415 12.990 1.00 0.00 H new ATOM 959 N VAL A 66 -0.250 3.767 6.497 1.00 0.00 N ATOM 960 CA VAL A 66 0.149 3.891 5.099 1.00 0.00 C ATOM 961 C VAL A 66 -0.771 4.847 4.348 1.00 0.00 C ATOM 962 O VAL A 66 -1.995 4.794 4.468 1.00 0.00 O ATOM 963 CB VAL A 66 0.139 2.523 4.390 1.00 0.00 C ATOM 964 CG1 VAL A 66 1.134 1.576 5.043 1.00 0.00 C ATOM 965 CG2 VAL A 66 -1.262 1.929 4.400 1.00 0.00 C ATOM 0 H VAL A 66 -1.157 3.322 6.639 1.00 0.00 H new ATOM 0 HA VAL A 66 1.164 4.288 5.093 1.00 0.00 H new ATOM 0 HB VAL A 66 0.440 2.668 3.352 1.00 0.00 H new ATOM 0 HG11 VAL A 66 1.113 0.615 4.529 1.00 0.00 H new ATOM 0 HG12 VAL A 66 2.136 2.000 4.979 1.00 0.00 H new ATOM 0 HG13 VAL A 66 0.867 1.433 6.090 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -1.251 0.963 3.895 1.00 0.00 H new ATOM 0 HG22 VAL A 66 -1.594 1.797 5.430 1.00 0.00 H new ATOM 0 HG23 VAL A 66 -1.946 2.601 3.882 1.00 0.00 H new ATOM 975 N PRO A 67 -0.169 5.745 3.554 1.00 0.00 N ATOM 976 CA PRO A 67 -0.914 6.730 2.766 1.00 0.00 C ATOM 977 C PRO A 67 -1.690 6.090 1.620 1.00 0.00 C ATOM 978 O PRO A 67 -1.108 5.429 0.758 1.00 0.00 O ATOM 979 CB PRO A 67 0.180 7.652 2.222 1.00 0.00 C ATOM 980 CG PRO A 67 1.408 6.808 2.197 1.00 0.00 C ATOM 981 CD PRO A 67 1.286 5.866 3.363 1.00 0.00 C ATOM 0 HA PRO A 67 -1.665 7.245 3.365 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -0.069 8.018 1.226 1.00 0.00 H new ATOM 0 HB3 PRO A 67 0.313 8.527 2.859 1.00 0.00 H new ATOM 0 HG2 PRO A 67 1.486 6.259 1.258 1.00 0.00 H new ATOM 0 HG3 PRO A 67 2.305 7.421 2.283 1.00 0.00 H new ATOM 0 HD2 PRO A 67 1.745 4.901 3.149 1.00 0.00 H new ATOM 0 HD3 PRO A 67 1.776 6.262 4.252 1.00 0.00 H new ATOM 989 N ILE A 68 -3.003 6.290 1.615 1.00 0.00 N ATOM 990 CA ILE A 68 -3.857 5.733 0.573 1.00 0.00 C ATOM 991 C ILE A 68 -3.495 6.300 -0.795 1.00 0.00 C ATOM 992 O ILE A 68 -3.586 5.608 -1.811 1.00 0.00 O ATOM 993 CB ILE A 68 -5.345 6.012 0.855 1.00 0.00 C ATOM 994 CG1 ILE A 68 -5.876 5.043 1.913 1.00 0.00 C ATOM 995 CG2 ILE A 68 -6.156 5.903 -0.427 1.00 0.00 C ATOM 996 CD1 ILE A 68 -5.658 5.518 3.332 1.00 0.00 C ATOM 0 H ILE A 68 -3.499 6.834 2.321 1.00 0.00 H new ATOM 0 HA ILE A 68 -3.692 4.656 0.572 1.00 0.00 H new ATOM 0 HB ILE A 68 -5.443 7.028 1.238 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -6.943 4.889 1.750 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -5.391 4.076 1.784 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -7.206 6.103 -0.212 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -5.790 6.630 -1.152 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -6.055 4.898 -0.837 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -6.059 4.781 4.028 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -4.591 5.645 3.513 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -6.167 6.471 3.479 1.00 0.00 H new ATOM 1008 N THR A 69 -3.083 7.563 -0.816 1.00 0.00 N ATOM 1009 CA THR A 69 -2.706 8.224 -2.060 1.00 0.00 C ATOM 1010 C THR A 69 -1.600 7.458 -2.776 1.00 0.00 C ATOM 1011 O THR A 69 -1.445 7.566 -3.993 1.00 0.00 O ATOM 1012 CB THR A 69 -2.235 9.669 -1.808 1.00 0.00 C ATOM 1013 OG1 THR A 69 -1.460 9.728 -0.605 1.00 0.00 O ATOM 1014 CG2 THR A 69 -3.422 10.614 -1.699 1.00 0.00 C ATOM 0 H THR A 69 -3.002 8.150 0.015 1.00 0.00 H new ATOM 0 HA THR A 69 -3.596 8.245 -2.689 1.00 0.00 H new ATOM 0 HB THR A 69 -1.620 9.980 -2.652 1.00 0.00 H new ATOM 0 HG1 THR A 69 -1.163 10.649 -0.452 1.00 0.00 H new ATOM 0 HG21 THR A 69 -3.064 11.628 -1.521 1.00 0.00 H new ATOM 0 HG22 THR A 69 -3.994 10.588 -2.627 1.00 0.00 H new ATOM 0 HG23 THR A 69 -4.059 10.304 -0.871 1.00 0.00 H new ATOM 1022 N TYR A 70 -0.834 6.685 -2.015 1.00 0.00 N ATOM 1023 CA TYR A 70 0.260 5.902 -2.577 1.00 0.00 C ATOM 1024 C TYR A 70 -0.185 4.471 -2.863 1.00 0.00 C ATOM 1025 O TYR A 70 0.493 3.727 -3.573 1.00 0.00 O ATOM 1026 CB TYR A 70 1.454 5.895 -1.622 1.00 0.00 C ATOM 1027 CG TYR A 70 2.185 7.217 -1.556 1.00 0.00 C ATOM 1028 CD1 TYR A 70 1.520 8.384 -1.201 1.00 0.00 C ATOM 1029 CD2 TYR A 70 3.541 7.299 -1.847 1.00 0.00 C ATOM 1030 CE1 TYR A 70 2.183 9.594 -1.140 1.00 0.00 C ATOM 1031 CE2 TYR A 70 4.213 8.504 -1.787 1.00 0.00 C ATOM 1032 CZ TYR A 70 3.530 9.649 -1.434 1.00 0.00 C ATOM 1033 OH TYR A 70 4.194 10.853 -1.373 1.00 0.00 O ATOM 0 H TYR A 70 -0.950 6.584 -1.007 1.00 0.00 H new ATOM 0 HA TYR A 70 0.558 6.366 -3.517 1.00 0.00 H new ATOM 0 HB2 TYR A 70 1.108 5.631 -0.623 1.00 0.00 H new ATOM 0 HB3 TYR A 70 2.153 5.118 -1.933 1.00 0.00 H new ATOM 0 HD1 TYR A 70 0.466 8.344 -0.969 1.00 0.00 H new ATOM 0 HD2 TYR A 70 4.079 6.405 -2.125 1.00 0.00 H new ATOM 0 HE1 TYR A 70 1.650 10.492 -0.864 1.00 0.00 H new ATOM 0 HE2 TYR A 70 5.268 8.549 -2.015 1.00 0.00 H new ATOM 0 HH TYR A 70 5.136 10.719 -1.608 1.00 0.00 H new ATOM 1043 N LEU A 71 -1.330 4.092 -2.306 1.00 0.00 N ATOM 1044 CA LEU A 71 -1.869 2.751 -2.501 1.00 0.00 C ATOM 1045 C LEU A 71 -3.029 2.768 -3.490 1.00 0.00 C ATOM 1046 O LEU A 71 -3.818 3.712 -3.519 1.00 0.00 O ATOM 1047 CB LEU A 71 -2.331 2.167 -1.165 1.00 0.00 C ATOM 1048 CG LEU A 71 -1.410 2.413 0.030 1.00 0.00 C ATOM 1049 CD1 LEU A 71 -2.207 2.424 1.325 1.00 0.00 C ATOM 1050 CD2 LEU A 71 -0.314 1.359 0.085 1.00 0.00 C ATOM 0 H LEU A 71 -1.903 4.695 -1.716 1.00 0.00 H new ATOM 0 HA LEU A 71 -1.077 2.124 -2.910 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -3.313 2.578 -0.932 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -2.457 1.091 -1.286 1.00 0.00 H new ATOM 0 HG LEU A 71 -0.941 3.389 -0.092 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -1.535 2.600 2.165 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -2.954 3.217 1.286 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -2.704 1.463 1.454 1.00 0.00 H new ATOM 0 HD21 LEU A 71 0.332 1.550 0.942 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -0.764 0.371 0.183 1.00 0.00 H new ATOM 0 HD23 LEU A 71 0.276 1.400 -0.830 1.00 0.00 H new ATOM 1062 N GLU A 72 -3.128 1.717 -4.298 1.00 0.00 N ATOM 1063 CA GLU A 72 -4.194 1.612 -5.288 1.00 0.00 C ATOM 1064 C GLU A 72 -4.978 0.315 -5.107 1.00 0.00 C ATOM 1065 O GLU A 72 -4.714 -0.682 -5.780 1.00 0.00 O ATOM 1066 CB GLU A 72 -3.614 1.677 -6.703 1.00 0.00 C ATOM 1067 CG GLU A 72 -4.589 1.233 -7.781 1.00 0.00 C ATOM 1068 CD GLU A 72 -4.267 1.827 -9.138 1.00 0.00 C ATOM 1069 OE1 GLU A 72 -3.072 2.056 -9.418 1.00 0.00 O ATOM 1070 OE2 GLU A 72 -5.211 2.062 -9.921 1.00 0.00 O ATOM 0 H GLU A 72 -2.483 0.927 -4.287 1.00 0.00 H new ATOM 0 HA GLU A 72 -4.874 2.451 -5.143 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -3.297 2.699 -6.910 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -2.723 1.051 -6.751 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -4.576 0.145 -7.852 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -5.600 1.521 -7.493 1.00 0.00 H new ATOM 1077 N LEU A 73 -5.942 0.337 -4.194 1.00 0.00 N ATOM 1078 CA LEU A 73 -6.766 -0.837 -3.923 1.00 0.00 C ATOM 1079 C LEU A 73 -7.167 -1.531 -5.220 1.00 0.00 C ATOM 1080 O LEU A 73 -7.891 -0.966 -6.041 1.00 0.00 O ATOM 1081 CB LEU A 73 -8.016 -0.436 -3.137 1.00 0.00 C ATOM 1082 CG LEU A 73 -7.781 0.427 -1.897 1.00 0.00 C ATOM 1083 CD1 LEU A 73 -9.066 0.571 -1.097 1.00 0.00 C ATOM 1084 CD2 LEU A 73 -6.677 -0.168 -1.035 1.00 0.00 C ATOM 0 H LEU A 73 -6.173 1.154 -3.629 1.00 0.00 H new ATOM 0 HA LEU A 73 -6.178 -1.534 -3.327 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -8.686 0.102 -3.808 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -8.535 -1.344 -2.830 1.00 0.00 H new ATOM 0 HG LEU A 73 -7.466 1.419 -2.221 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -8.880 1.188 -0.218 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -9.829 1.042 -1.716 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -9.411 -0.414 -0.782 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -6.523 0.459 -0.157 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -6.963 -1.171 -0.719 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -5.753 -0.219 -1.611 1.00 0.00 H new ATOM 1096 N LEU A 74 -6.695 -2.760 -5.398 1.00 0.00 N ATOM 1097 CA LEU A 74 -7.006 -3.534 -6.595 1.00 0.00 C ATOM 1098 C LEU A 74 -8.403 -4.139 -6.503 1.00 0.00 C ATOM 1099 O LEU A 74 -8.907 -4.399 -5.412 1.00 0.00 O ATOM 1100 CB LEU A 74 -5.970 -4.641 -6.794 1.00 0.00 C ATOM 1101 CG LEU A 74 -4.514 -4.253 -6.536 1.00 0.00 C ATOM 1102 CD1 LEU A 74 -3.685 -5.482 -6.199 1.00 0.00 C ATOM 1103 CD2 LEU A 74 -3.933 -3.529 -7.742 1.00 0.00 C ATOM 0 H LEU A 74 -6.095 -3.242 -4.728 1.00 0.00 H new ATOM 0 HA LEU A 74 -6.977 -2.861 -7.452 1.00 0.00 H new ATOM 0 HB2 LEU A 74 -6.225 -5.472 -6.137 1.00 0.00 H new ATOM 0 HB3 LEU A 74 -6.051 -5.007 -7.817 1.00 0.00 H new ATOM 0 HG LEU A 74 -4.485 -3.576 -5.682 1.00 0.00 H new ATOM 0 HD11 LEU A 74 -2.652 -5.186 -6.019 1.00 0.00 H new ATOM 0 HD12 LEU A 74 -4.087 -5.958 -5.305 1.00 0.00 H new ATOM 0 HD13 LEU A 74 -3.721 -6.185 -7.032 1.00 0.00 H new ATOM 0 HD21 LEU A 74 -2.896 -3.260 -7.540 1.00 0.00 H new ATOM 0 HD22 LEU A 74 -3.976 -4.182 -8.614 1.00 0.00 H new ATOM 0 HD23 LEU A 74 -4.511 -2.625 -7.937 1.00 0.00 H new