USER MOD reduce.3.24.130724 H: found=0, std=0, add=455, rem=0, adj=14 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 Set 1.1: A 30 ASN : amide:sc= -6.09! K(o=-6.1!,f=-0.39) USER MOD Set 1.2: A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.023) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 30:sc= -1.94! USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= -0.25 USER MOD Single : A 50 MET CE :methyl -117:sc= -0.207 (180deg=-3.53!) USER MOD Single : A 52 SER OG : rot 52:sc= 0.288 USER MOD Single : A 56 MET CE :methyl 160:sc= -0.188 (180deg=-1.69) USER MOD Single : A 61 ASN : amide:sc= -0.0864 K(o=-0.086,f=-1.3!) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ -129:sc= 0.105 (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= 0.0405 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 203 N ASN A 17 -8.241 -9.338 5.648 1.00 0.00 N ATOM 204 CA ASN A 17 -7.456 -8.143 5.359 1.00 0.00 C ATOM 205 C ASN A 17 -7.539 -7.783 3.879 1.00 0.00 C ATOM 206 O ASN A 17 -7.894 -8.617 3.045 1.00 0.00 O ATOM 207 CB ASN A 17 -5.996 -8.357 5.762 1.00 0.00 C ATOM 208 CG ASN A 17 -5.482 -9.728 5.368 1.00 0.00 C ATOM 209 OD1 ASN A 17 -5.476 -10.657 6.176 1.00 0.00 O ATOM 210 ND2 ASN A 17 -5.046 -9.860 4.120 1.00 0.00 N ATOM 0 HA ASN A 17 -7.869 -7.318 5.939 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.377 -7.592 5.294 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.897 -8.231 6.840 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.688 -10.759 3.797 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.070 -9.063 3.484 1.00 0.00 H new ATOM 217 N ARG A 18 -7.209 -6.536 3.559 1.00 0.00 N ATOM 218 CA ARG A 18 -7.246 -6.066 2.180 1.00 0.00 C ATOM 219 C ARG A 18 -5.842 -6.012 1.585 1.00 0.00 C ATOM 220 O ARG A 18 -4.848 -5.996 2.312 1.00 0.00 O ATOM 221 CB ARG A 18 -7.895 -4.682 2.108 1.00 0.00 C ATOM 222 CG ARG A 18 -9.404 -4.726 1.931 1.00 0.00 C ATOM 223 CD ARG A 18 -9.791 -4.800 0.462 1.00 0.00 C ATOM 224 NE ARG A 18 -11.118 -5.379 0.274 1.00 0.00 N ATOM 225 CZ ARG A 18 -11.347 -6.686 0.208 1.00 0.00 C ATOM 226 NH1 ARG A 18 -10.343 -7.544 0.315 1.00 0.00 N ATOM 227 NH2 ARG A 18 -12.583 -7.136 0.036 1.00 0.00 N ATOM 0 H ARG A 18 -6.913 -5.833 4.236 1.00 0.00 H new ATOM 0 HA ARG A 18 -7.841 -6.770 1.599 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.660 -4.132 3.019 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -7.456 -4.127 1.279 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.808 -5.590 2.459 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -9.850 -3.840 2.382 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.768 -3.799 0.030 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.055 -5.397 -0.077 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.913 -4.745 0.189 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.392 -7.202 0.448 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -10.522 -8.547 0.264 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -13.358 -6.478 -0.046 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -12.758 -8.140 -0.015 1.00 0.00 H new ATOM 241 N LYS A 19 -5.767 -5.985 0.259 1.00 0.00 N ATOM 242 CA LYS A 19 -4.485 -5.932 -0.435 1.00 0.00 C ATOM 243 C LYS A 19 -4.456 -4.782 -1.437 1.00 0.00 C ATOM 244 O LYS A 19 -5.465 -4.470 -2.067 1.00 0.00 O ATOM 245 CB LYS A 19 -4.217 -7.256 -1.154 1.00 0.00 C ATOM 246 CG LYS A 19 -3.962 -8.419 -0.211 1.00 0.00 C ATOM 247 CD LYS A 19 -2.485 -8.557 0.119 1.00 0.00 C ATOM 248 CE LYS A 19 -2.113 -10.001 0.418 1.00 0.00 C ATOM 249 NZ LYS A 19 -2.029 -10.820 -0.823 1.00 0.00 N ATOM 0 H LYS A 19 -6.579 -5.999 -0.358 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.704 -5.764 0.307 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.070 -7.494 -1.789 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.355 -7.136 -1.810 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.529 -8.274 0.709 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.322 -9.342 -0.665 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.889 -8.192 -0.717 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.243 -7.932 0.979 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.155 -10.029 0.937 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.853 -10.435 1.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.280 -11.806 -0.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.689 -10.443 -1.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.060 -10.784 -1.198 1.00 0.00 H new ATOM 263 N ALA A 20 -3.292 -4.157 -1.579 1.00 0.00 N ATOM 264 CA ALA A 20 -3.130 -3.044 -2.507 1.00 0.00 C ATOM 265 C ALA A 20 -1.696 -2.959 -3.017 1.00 0.00 C ATOM 266 O ALA A 20 -0.761 -3.391 -2.343 1.00 0.00 O ATOM 267 CB ALA A 20 -3.534 -1.738 -1.839 1.00 0.00 C ATOM 0 H ALA A 20 -2.447 -4.402 -1.063 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.782 -3.218 -3.363 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.408 -0.915 -2.543 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.578 -1.795 -1.530 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.906 -1.567 -0.965 1.00 0.00 H new ATOM 273 N ARG A 21 -1.530 -2.399 -4.210 1.00 0.00 N ATOM 274 CA ARG A 21 -0.209 -2.258 -4.811 1.00 0.00 C ATOM 275 C ARG A 21 0.294 -0.823 -4.689 1.00 0.00 C ATOM 276 O ARG A 21 -0.407 0.125 -5.044 1.00 0.00 O ATOM 277 CB ARG A 21 -0.249 -2.672 -6.284 1.00 0.00 C ATOM 278 CG ARG A 21 0.901 -2.112 -7.105 1.00 0.00 C ATOM 279 CD ARG A 21 0.681 -2.332 -8.593 1.00 0.00 C ATOM 280 NE ARG A 21 0.277 -3.703 -8.890 1.00 0.00 N ATOM 281 CZ ARG A 21 0.114 -4.171 -10.123 1.00 0.00 C ATOM 282 NH1 ARG A 21 0.321 -3.382 -11.168 1.00 0.00 N ATOM 283 NH2 ARG A 21 -0.255 -5.431 -10.312 1.00 0.00 N ATOM 0 H ARG A 21 -2.294 -2.035 -4.780 1.00 0.00 H new ATOM 0 HA ARG A 21 0.478 -2.912 -4.275 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.234 -3.760 -6.347 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.191 -2.341 -6.720 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.007 -1.046 -6.905 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.833 -2.587 -6.800 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.084 -1.643 -8.952 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.599 -2.099 -9.133 1.00 0.00 H new ATOM 0 HE ARG A 21 0.111 -4.337 -8.108 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.606 -2.413 -11.027 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.195 -3.744 -12.113 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.414 -6.042 -9.511 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.380 -5.789 -11.259 1.00 0.00 H new ATOM 297 N VAL A 22 1.514 -0.670 -4.183 1.00 0.00 N ATOM 298 CA VAL A 22 2.112 0.649 -4.014 1.00 0.00 C ATOM 299 C VAL A 22 2.500 1.253 -5.359 1.00 0.00 C ATOM 300 O VAL A 22 3.000 0.557 -6.244 1.00 0.00 O ATOM 301 CB VAL A 22 3.359 0.589 -3.112 1.00 0.00 C ATOM 302 CG1 VAL A 22 4.090 1.922 -3.122 1.00 0.00 C ATOM 303 CG2 VAL A 22 2.972 0.194 -1.695 1.00 0.00 C ATOM 0 H VAL A 22 2.107 -1.443 -3.883 1.00 0.00 H new ATOM 0 HA VAL A 22 1.360 1.279 -3.539 1.00 0.00 H new ATOM 0 HB VAL A 22 4.034 -0.171 -3.505 1.00 0.00 H new ATOM 0 HG11 VAL A 22 4.968 1.860 -2.479 1.00 0.00 H new ATOM 0 HG12 VAL A 22 4.401 2.159 -4.139 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.426 2.704 -2.755 1.00 0.00 H new ATOM 0 HG21 VAL A 22 3.865 0.156 -1.071 1.00 0.00 H new ATOM 0 HG22 VAL A 22 2.277 0.929 -1.289 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.497 -0.787 -1.708 1.00 0.00 H new ATOM 313 N LEU A 23 2.267 2.552 -5.507 1.00 0.00 N ATOM 314 CA LEU A 23 2.593 3.252 -6.745 1.00 0.00 C ATOM 315 C LEU A 23 3.939 3.960 -6.632 1.00 0.00 C ATOM 316 O LEU A 23 4.643 4.139 -7.627 1.00 0.00 O ATOM 317 CB LEU A 23 1.498 4.265 -7.085 1.00 0.00 C ATOM 318 CG LEU A 23 0.060 3.800 -6.857 1.00 0.00 C ATOM 319 CD1 LEU A 23 -0.922 4.900 -7.230 1.00 0.00 C ATOM 320 CD2 LEU A 23 -0.225 2.536 -7.654 1.00 0.00 C ATOM 0 H LEU A 23 1.854 3.142 -4.785 1.00 0.00 H new ATOM 0 HA LEU A 23 2.658 2.514 -7.544 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.666 5.164 -6.492 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.605 4.548 -8.132 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.064 3.573 -5.798 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.941 4.551 -7.061 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.733 5.780 -6.615 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.797 5.158 -8.281 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.253 2.220 -7.479 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.082 2.736 -8.716 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.456 1.746 -7.339 1.00 0.00 H new ATOM 332 N TYR A 24 4.292 4.358 -5.415 1.00 0.00 N ATOM 333 CA TYR A 24 5.555 5.047 -5.172 1.00 0.00 C ATOM 334 C TYR A 24 6.094 4.721 -3.783 1.00 0.00 C ATOM 335 O TYR A 24 5.337 4.627 -2.817 1.00 0.00 O ATOM 336 CB TYR A 24 5.372 6.558 -5.319 1.00 0.00 C ATOM 337 CG TYR A 24 4.416 6.948 -6.424 1.00 0.00 C ATOM 338 CD1 TYR A 24 3.048 7.024 -6.192 1.00 0.00 C ATOM 339 CD2 TYR A 24 4.882 7.242 -7.700 1.00 0.00 C ATOM 340 CE1 TYR A 24 2.172 7.379 -7.199 1.00 0.00 C ATOM 341 CE2 TYR A 24 4.012 7.599 -8.713 1.00 0.00 C ATOM 342 CZ TYR A 24 2.659 7.666 -8.457 1.00 0.00 C ATOM 343 OH TYR A 24 1.789 8.021 -9.463 1.00 0.00 O ATOM 0 H TYR A 24 3.722 4.216 -4.581 1.00 0.00 H new ATOM 0 HA TYR A 24 6.277 4.702 -5.912 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.009 6.965 -4.375 1.00 0.00 H new ATOM 0 HB3 TYR A 24 6.342 7.016 -5.511 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.663 6.802 -5.208 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.941 7.191 -7.903 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.111 7.432 -7.002 1.00 0.00 H new ATOM 0 HE2 TYR A 24 4.390 7.824 -9.699 1.00 0.00 H new ATOM 0 HH TYR A 24 2.293 8.191 -10.286 1.00 0.00 H new ATOM 353 N ASP A 25 7.409 4.550 -3.691 1.00 0.00 N ATOM 354 CA ASP A 25 8.052 4.236 -2.421 1.00 0.00 C ATOM 355 C ASP A 25 7.814 5.347 -1.403 1.00 0.00 C ATOM 356 O ASP A 25 8.118 6.513 -1.658 1.00 0.00 O ATOM 357 CB ASP A 25 9.553 4.026 -2.623 1.00 0.00 C ATOM 358 CG ASP A 25 10.194 5.151 -3.411 1.00 0.00 C ATOM 359 OD1 ASP A 25 10.080 5.144 -4.655 1.00 0.00 O ATOM 360 OD2 ASP A 25 10.811 6.039 -2.785 1.00 0.00 O ATOM 0 H ASP A 25 8.050 4.624 -4.481 1.00 0.00 H new ATOM 0 HA ASP A 25 7.613 3.315 -2.037 1.00 0.00 H new ATOM 0 HB2 ASP A 25 10.039 3.944 -1.651 1.00 0.00 H new ATOM 0 HB3 ASP A 25 9.718 3.082 -3.143 1.00 0.00 H new ATOM 365 N TYR A 26 7.268 4.978 -0.249 1.00 0.00 N ATOM 366 CA TYR A 26 6.986 5.943 0.807 1.00 0.00 C ATOM 367 C TYR A 26 7.943 5.761 1.981 1.00 0.00 C ATOM 368 O TYR A 26 8.119 4.653 2.487 1.00 0.00 O ATOM 369 CB TYR A 26 5.541 5.799 1.285 1.00 0.00 C ATOM 370 CG TYR A 26 5.269 6.484 2.605 1.00 0.00 C ATOM 371 CD1 TYR A 26 5.414 7.859 2.740 1.00 0.00 C ATOM 372 CD2 TYR A 26 4.865 5.756 3.718 1.00 0.00 C ATOM 373 CE1 TYR A 26 5.168 8.489 3.945 1.00 0.00 C ATOM 374 CE2 TYR A 26 4.615 6.377 4.926 1.00 0.00 C ATOM 375 CZ TYR A 26 4.768 7.744 5.035 1.00 0.00 C ATOM 376 OH TYR A 26 4.520 8.368 6.236 1.00 0.00 O ATOM 0 H TYR A 26 7.012 4.017 -0.021 1.00 0.00 H new ATOM 0 HA TYR A 26 7.128 6.943 0.398 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.874 6.210 0.527 1.00 0.00 H new ATOM 0 HB3 TYR A 26 5.302 4.740 1.379 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.724 8.446 1.888 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.744 4.686 3.637 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.288 9.559 4.033 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.301 5.796 5.781 1.00 0.00 H new ATOM 0 HH TYR A 26 4.205 9.281 6.071 1.00 0.00 H new ATOM 386 N ASP A 27 8.558 6.858 2.409 1.00 0.00 N ATOM 387 CA ASP A 27 9.496 6.822 3.525 1.00 0.00 C ATOM 388 C ASP A 27 8.817 7.256 4.820 1.00 0.00 C ATOM 389 O ASP A 27 8.586 8.444 5.044 1.00 0.00 O ATOM 390 CB ASP A 27 10.698 7.723 3.239 1.00 0.00 C ATOM 391 CG ASP A 27 10.287 9.128 2.845 1.00 0.00 C ATOM 392 OD1 ASP A 27 9.708 9.293 1.751 1.00 0.00 O ATOM 393 OD2 ASP A 27 10.545 10.063 3.632 1.00 0.00 O ATOM 0 H ASP A 27 8.424 7.783 2.000 1.00 0.00 H new ATOM 0 HA ASP A 27 9.842 5.795 3.643 1.00 0.00 H new ATOM 0 HB2 ASP A 27 11.333 7.768 4.124 1.00 0.00 H new ATOM 0 HB3 ASP A 27 11.295 7.284 2.439 1.00 0.00 H new ATOM 398 N ALA A 28 8.499 6.285 5.670 1.00 0.00 N ATOM 399 CA ALA A 28 7.847 6.567 6.943 1.00 0.00 C ATOM 400 C ALA A 28 8.543 7.709 7.675 1.00 0.00 C ATOM 401 O ALA A 28 9.753 7.673 7.893 1.00 0.00 O ATOM 402 CB ALA A 28 7.823 5.318 7.812 1.00 0.00 C ATOM 0 H ALA A 28 8.682 5.296 5.500 1.00 0.00 H new ATOM 0 HA ALA A 28 6.821 6.873 6.737 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.333 5.543 8.759 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.274 4.528 7.299 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.844 4.987 8.001 1.00 0.00 H new ATOM 408 N ALA A 29 7.769 8.722 8.052 1.00 0.00 N ATOM 409 CA ALA A 29 8.312 9.875 8.760 1.00 0.00 C ATOM 410 C ALA A 29 8.538 9.556 10.234 1.00 0.00 C ATOM 411 O ALA A 29 9.451 10.091 10.861 1.00 0.00 O ATOM 412 CB ALA A 29 7.382 11.070 8.613 1.00 0.00 C ATOM 0 H ALA A 29 6.765 8.767 7.879 1.00 0.00 H new ATOM 0 HA ALA A 29 9.276 10.123 8.316 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.800 11.924 9.146 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.274 11.319 7.557 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.405 10.824 9.030 1.00 0.00 H new ATOM 418 N ASN A 30 7.700 8.682 10.781 1.00 0.00 N ATOM 419 CA ASN A 30 7.809 8.293 12.183 1.00 0.00 C ATOM 420 C ASN A 30 7.495 6.810 12.362 1.00 0.00 C ATOM 421 O ASN A 30 7.125 6.124 11.409 1.00 0.00 O ATOM 422 CB ASN A 30 6.861 9.133 13.041 1.00 0.00 C ATOM 423 CG ASN A 30 5.623 9.567 12.281 1.00 0.00 C ATOM 424 OD1 ASN A 30 5.203 10.721 12.363 1.00 0.00 O ATOM 425 ND2 ASN A 30 5.032 8.640 11.536 1.00 0.00 N ATOM 0 H ASN A 30 6.938 8.230 10.276 1.00 0.00 H new ATOM 0 HA ASN A 30 8.835 8.471 12.505 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.563 8.558 13.917 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.389 10.015 13.404 1.00 0.00 H new ATOM 0 HD21 ASN A 30 4.195 8.872 11.002 1.00 0.00 H new ATOM 0 HD22 ASN A 30 5.415 7.696 11.498 1.00 0.00 H new ATOM 432 N SER A 31 7.647 6.323 13.589 1.00 0.00 N ATOM 433 CA SER A 31 7.383 4.922 13.893 1.00 0.00 C ATOM 434 C SER A 31 5.976 4.526 13.456 1.00 0.00 C ATOM 435 O SER A 31 5.796 3.615 12.649 1.00 0.00 O ATOM 436 CB SER A 31 7.557 4.661 15.391 1.00 0.00 C ATOM 437 OG SER A 31 8.908 4.375 15.705 1.00 0.00 O ATOM 0 H SER A 31 7.952 6.878 14.389 1.00 0.00 H new ATOM 0 HA SER A 31 8.100 4.315 13.340 1.00 0.00 H new ATOM 0 HB2 SER A 31 7.226 5.532 15.956 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.925 3.826 15.694 1.00 0.00 H new ATOM 0 HG SER A 31 8.993 4.214 16.668 1.00 0.00 H new ATOM 443 N THR A 32 4.979 5.220 13.997 1.00 0.00 N ATOM 444 CA THR A 32 3.587 4.942 13.666 1.00 0.00 C ATOM 445 C THR A 32 3.421 4.665 12.176 1.00 0.00 C ATOM 446 O THR A 32 2.614 3.826 11.778 1.00 0.00 O ATOM 447 CB THR A 32 2.670 6.114 14.063 1.00 0.00 C ATOM 448 OG1 THR A 32 3.084 7.309 13.392 1.00 0.00 O ATOM 449 CG2 THR A 32 2.696 6.336 15.568 1.00 0.00 C ATOM 0 H THR A 32 5.110 5.979 14.666 1.00 0.00 H new ATOM 0 HA THR A 32 3.299 4.056 14.232 1.00 0.00 H new ATOM 0 HB THR A 32 1.651 5.866 13.766 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.495 8.049 13.649 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.041 7.169 15.824 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.352 5.434 16.075 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.714 6.564 15.885 1.00 0.00 H new ATOM 457 N GLU A 33 4.192 5.374 11.357 1.00 0.00 N ATOM 458 CA GLU A 33 4.129 5.203 9.910 1.00 0.00 C ATOM 459 C GLU A 33 5.069 4.092 9.453 1.00 0.00 C ATOM 460 O GLU A 33 6.072 3.803 10.107 1.00 0.00 O ATOM 461 CB GLU A 33 4.487 6.512 9.204 1.00 0.00 C ATOM 462 CG GLU A 33 3.376 7.548 9.243 1.00 0.00 C ATOM 463 CD GLU A 33 3.834 8.913 8.766 1.00 0.00 C ATOM 464 OE1 GLU A 33 5.030 9.230 8.937 1.00 0.00 O ATOM 465 OE2 GLU A 33 2.997 9.664 8.223 1.00 0.00 O ATOM 0 H GLU A 33 4.867 6.072 11.671 1.00 0.00 H new ATOM 0 HA GLU A 33 3.109 4.924 9.646 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.380 6.932 9.666 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.737 6.298 8.165 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.547 7.210 8.622 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.998 7.631 10.262 1.00 0.00 H new ATOM 472 N LEU A 34 4.738 3.472 8.325 1.00 0.00 N ATOM 473 CA LEU A 34 5.552 2.392 7.779 1.00 0.00 C ATOM 474 C LEU A 34 6.059 2.744 6.384 1.00 0.00 C ATOM 475 O LEU A 34 5.384 3.439 5.624 1.00 0.00 O ATOM 476 CB LEU A 34 4.744 1.094 7.728 1.00 0.00 C ATOM 477 CG LEU A 34 4.850 0.189 8.956 1.00 0.00 C ATOM 478 CD1 LEU A 34 4.047 -1.086 8.750 1.00 0.00 C ATOM 479 CD2 LEU A 34 6.305 -0.137 9.254 1.00 0.00 C ATOM 0 H LEU A 34 3.912 3.699 7.771 1.00 0.00 H new ATOM 0 HA LEU A 34 6.412 2.252 8.433 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.695 1.348 7.578 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.062 0.526 6.854 1.00 0.00 H new ATOM 0 HG LEU A 34 4.435 0.721 9.812 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.134 -1.718 9.634 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.999 -0.834 8.586 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.431 -1.622 7.882 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.361 -0.782 10.131 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.746 -0.649 8.398 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.853 0.786 9.446 1.00 0.00 H new ATOM 491 N SER A 35 7.251 2.258 6.052 1.00 0.00 N ATOM 492 CA SER A 35 7.849 2.523 4.749 1.00 0.00 C ATOM 493 C SER A 35 7.256 1.607 3.683 1.00 0.00 C ATOM 494 O SER A 35 7.061 0.412 3.912 1.00 0.00 O ATOM 495 CB SER A 35 9.366 2.335 4.813 1.00 0.00 C ATOM 496 OG SER A 35 9.962 3.284 5.680 1.00 0.00 O ATOM 0 H SER A 35 7.822 1.679 6.668 1.00 0.00 H new ATOM 0 HA SER A 35 7.629 3.556 4.479 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.596 1.327 5.159 1.00 0.00 H new ATOM 0 HB3 SER A 35 9.790 2.434 3.814 1.00 0.00 H new ATOM 0 HG SER A 35 10.931 3.141 5.705 1.00 0.00 H new ATOM 502 N LEU A 36 6.970 2.175 2.517 1.00 0.00 N ATOM 503 CA LEU A 36 6.399 1.410 1.413 1.00 0.00 C ATOM 504 C LEU A 36 7.314 1.448 0.193 1.00 0.00 C ATOM 505 O LEU A 36 7.985 2.449 -0.062 1.00 0.00 O ATOM 506 CB LEU A 36 5.019 1.959 1.047 1.00 0.00 C ATOM 507 CG LEU A 36 4.034 2.124 2.205 1.00 0.00 C ATOM 508 CD1 LEU A 36 2.790 2.869 1.745 1.00 0.00 C ATOM 509 CD2 LEU A 36 3.661 0.767 2.784 1.00 0.00 C ATOM 0 H LEU A 36 7.124 3.162 2.311 1.00 0.00 H new ATOM 0 HA LEU A 36 6.298 0.374 1.736 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.151 2.929 0.568 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.571 1.296 0.307 1.00 0.00 H new ATOM 0 HG LEU A 36 4.516 2.711 2.987 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.100 2.977 2.582 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.072 3.856 1.377 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.305 2.309 0.946 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.959 0.903 3.607 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.198 0.156 2.009 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.558 0.269 3.151 1.00 0.00 H new ATOM 521 N LEU A 37 7.335 0.353 -0.558 1.00 0.00 N ATOM 522 CA LEU A 37 8.166 0.262 -1.754 1.00 0.00 C ATOM 523 C LEU A 37 7.335 0.487 -3.013 1.00 0.00 C ATOM 524 O LEU A 37 6.118 0.302 -3.007 1.00 0.00 O ATOM 525 CB LEU A 37 8.851 -1.105 -1.819 1.00 0.00 C ATOM 526 CG LEU A 37 9.982 -1.337 -0.817 1.00 0.00 C ATOM 527 CD1 LEU A 37 10.330 -2.815 -0.738 1.00 0.00 C ATOM 528 CD2 LEU A 37 11.208 -0.518 -1.197 1.00 0.00 C ATOM 0 H LEU A 37 6.787 -0.484 -0.361 1.00 0.00 H new ATOM 0 HA LEU A 37 8.926 1.041 -1.699 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.095 -1.875 -1.668 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.249 -1.242 -2.824 1.00 0.00 H new ATOM 0 HG LEU A 37 9.643 -1.011 0.166 1.00 0.00 H new ATOM 0 HD11 LEU A 37 11.137 -2.961 -0.020 1.00 0.00 H new ATOM 0 HD12 LEU A 37 9.453 -3.379 -0.418 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.649 -3.167 -1.719 1.00 0.00 H new ATOM 0 HD21 LEU A 37 12.003 -0.696 -0.473 1.00 0.00 H new ATOM 0 HD22 LEU A 37 11.549 -0.812 -2.190 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.951 0.541 -1.201 1.00 0.00 H new ATOM 540 N ALA A 38 8.001 0.886 -4.092 1.00 0.00 N ATOM 541 CA ALA A 38 7.325 1.132 -5.359 1.00 0.00 C ATOM 542 C ALA A 38 7.115 -0.166 -6.131 1.00 0.00 C ATOM 543 O ALA A 38 8.050 -0.945 -6.320 1.00 0.00 O ATOM 544 CB ALA A 38 8.119 2.124 -6.197 1.00 0.00 C ATOM 0 H ALA A 38 9.008 1.046 -4.113 1.00 0.00 H new ATOM 0 HA ALA A 38 6.345 1.558 -5.143 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.602 2.298 -7.141 1.00 0.00 H new ATOM 0 HB2 ALA A 38 8.213 3.065 -5.655 1.00 0.00 H new ATOM 0 HB3 ALA A 38 9.112 1.720 -6.396 1.00 0.00 H new ATOM 550 N ASP A 39 5.884 -0.393 -6.575 1.00 0.00 N ATOM 551 CA ASP A 39 5.552 -1.597 -7.327 1.00 0.00 C ATOM 552 C ASP A 39 5.475 -2.810 -6.404 1.00 0.00 C ATOM 553 O ASP A 39 5.745 -3.936 -6.821 1.00 0.00 O ATOM 554 CB ASP A 39 6.589 -1.841 -8.425 1.00 0.00 C ATOM 555 CG ASP A 39 6.974 -0.567 -9.150 1.00 0.00 C ATOM 556 OD1 ASP A 39 6.106 0.008 -9.840 1.00 0.00 O ATOM 557 OD2 ASP A 39 8.143 -0.144 -9.028 1.00 0.00 O ATOM 0 H ASP A 39 5.099 0.241 -6.427 1.00 0.00 H new ATOM 0 HA ASP A 39 4.575 -1.450 -7.787 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.480 -2.289 -7.986 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.192 -2.559 -9.143 1.00 0.00 H new ATOM 562 N GLU A 40 5.106 -2.571 -5.150 1.00 0.00 N ATOM 563 CA GLU A 40 4.996 -3.644 -4.169 1.00 0.00 C ATOM 564 C GLU A 40 3.546 -3.839 -3.736 1.00 0.00 C ATOM 565 O GLU A 40 2.652 -3.117 -4.178 1.00 0.00 O ATOM 566 CB GLU A 40 5.868 -3.340 -2.948 1.00 0.00 C ATOM 567 CG GLU A 40 5.142 -2.569 -1.859 1.00 0.00 C ATOM 568 CD GLU A 40 5.944 -2.479 -0.575 1.00 0.00 C ATOM 569 OE1 GLU A 40 6.915 -3.249 -0.426 1.00 0.00 O ATOM 570 OE2 GLU A 40 5.600 -1.636 0.281 1.00 0.00 O ATOM 0 H GLU A 40 4.878 -1.644 -4.789 1.00 0.00 H new ATOM 0 HA GLU A 40 5.345 -4.565 -4.636 1.00 0.00 H new ATOM 0 HB2 GLU A 40 6.237 -4.278 -2.533 1.00 0.00 H new ATOM 0 HB3 GLU A 40 6.739 -2.768 -3.267 1.00 0.00 H new ATOM 0 HG2 GLU A 40 4.921 -1.563 -2.216 1.00 0.00 H new ATOM 0 HG3 GLU A 40 4.186 -3.051 -1.653 1.00 0.00 H new ATOM 577 N VAL A 41 3.320 -4.821 -2.869 1.00 0.00 N ATOM 578 CA VAL A 41 1.979 -5.111 -2.375 1.00 0.00 C ATOM 579 C VAL A 41 2.018 -5.588 -0.927 1.00 0.00 C ATOM 580 O VAL A 41 2.667 -6.584 -0.609 1.00 0.00 O ATOM 581 CB VAL A 41 1.283 -6.181 -3.238 1.00 0.00 C ATOM 582 CG1 VAL A 41 0.098 -6.777 -2.495 1.00 0.00 C ATOM 583 CG2 VAL A 41 0.846 -5.590 -4.569 1.00 0.00 C ATOM 0 H VAL A 41 4.048 -5.429 -2.494 1.00 0.00 H new ATOM 0 HA VAL A 41 1.412 -4.182 -2.433 1.00 0.00 H new ATOM 0 HB VAL A 41 1.995 -6.981 -3.439 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.381 -7.531 -3.120 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.443 -7.239 -1.570 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.619 -5.990 -2.262 1.00 0.00 H new ATOM 0 HG21 VAL A 41 0.356 -6.360 -5.166 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.150 -4.770 -4.392 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.718 -5.216 -5.105 1.00 0.00 H new ATOM 593 N ILE A 42 1.319 -4.869 -0.055 1.00 0.00 N ATOM 594 CA ILE A 42 1.272 -5.220 1.359 1.00 0.00 C ATOM 595 C ILE A 42 -0.168 -5.336 1.849 1.00 0.00 C ATOM 596 O ILE A 42 -1.111 -5.025 1.121 1.00 0.00 O ATOM 597 CB ILE A 42 2.014 -4.182 2.221 1.00 0.00 C ATOM 598 CG1 ILE A 42 1.349 -2.810 2.092 1.00 0.00 C ATOM 599 CG2 ILE A 42 3.478 -4.107 1.816 1.00 0.00 C ATOM 600 CD1 ILE A 42 1.635 -1.887 3.255 1.00 0.00 C ATOM 0 H ILE A 42 0.778 -4.041 -0.303 1.00 0.00 H new ATOM 0 HA ILE A 42 1.767 -6.186 1.461 1.00 0.00 H new ATOM 0 HB ILE A 42 1.961 -4.494 3.264 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.688 -2.336 1.171 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.271 -2.945 2.003 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.989 -3.369 2.434 1.00 0.00 H new ATOM 0 HG22 ILE A 42 3.944 -5.082 1.955 1.00 0.00 H new ATOM 0 HG23 ILE A 42 3.551 -3.816 0.768 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.132 -0.933 3.095 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.270 -2.340 4.177 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.710 -1.721 3.332 1.00 0.00 H new ATOM 612 N THR A 43 -0.330 -5.784 3.090 1.00 0.00 N ATOM 613 CA THR A 43 -1.654 -5.941 3.679 1.00 0.00 C ATOM 614 C THR A 43 -2.122 -4.645 4.332 1.00 0.00 C ATOM 615 O THR A 43 -1.453 -4.105 5.213 1.00 0.00 O ATOM 616 CB THR A 43 -1.672 -7.067 4.729 1.00 0.00 C ATOM 617 OG1 THR A 43 -1.508 -8.337 4.088 1.00 0.00 O ATOM 618 CG2 THR A 43 -2.975 -7.054 5.515 1.00 0.00 C ATOM 0 H THR A 43 0.440 -6.045 3.707 1.00 0.00 H new ATOM 0 HA THR A 43 -2.332 -6.201 2.867 1.00 0.00 H new ATOM 0 HB THR A 43 -0.847 -6.901 5.422 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.519 -9.048 4.763 1.00 0.00 H new ATOM 0 HG21 THR A 43 -2.964 -7.858 6.251 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.082 -6.097 6.025 1.00 0.00 H new ATOM 0 HG23 THR A 43 -3.813 -7.197 4.833 1.00 0.00 H new ATOM 626 N VAL A 44 -3.276 -4.150 3.894 1.00 0.00 N ATOM 627 CA VAL A 44 -3.834 -2.918 4.438 1.00 0.00 C ATOM 628 C VAL A 44 -5.212 -3.160 5.043 1.00 0.00 C ATOM 629 O VAL A 44 -6.016 -3.920 4.502 1.00 0.00 O ATOM 630 CB VAL A 44 -3.945 -1.827 3.356 1.00 0.00 C ATOM 631 CG1 VAL A 44 -2.569 -1.466 2.819 1.00 0.00 C ATOM 632 CG2 VAL A 44 -4.862 -2.284 2.232 1.00 0.00 C ATOM 0 H VAL A 44 -3.842 -4.583 3.164 1.00 0.00 H new ATOM 0 HA VAL A 44 -3.152 -2.578 5.218 1.00 0.00 H new ATOM 0 HB VAL A 44 -4.378 -0.934 3.807 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.667 -0.694 2.056 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -1.947 -1.094 3.633 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.105 -2.351 2.383 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -4.929 -1.501 1.476 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -4.460 -3.191 1.780 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -5.855 -2.488 2.633 1.00 0.00 H new ATOM 642 N PHE A 45 -5.480 -2.508 6.170 1.00 0.00 N ATOM 643 CA PHE A 45 -6.762 -2.652 6.850 1.00 0.00 C ATOM 644 C PHE A 45 -7.133 -1.369 7.588 1.00 0.00 C ATOM 645 O PHE A 45 -6.271 -0.686 8.141 1.00 0.00 O ATOM 646 CB PHE A 45 -6.712 -3.823 7.834 1.00 0.00 C ATOM 647 CG PHE A 45 -5.453 -3.867 8.650 1.00 0.00 C ATOM 648 CD1 PHE A 45 -4.222 -4.048 8.040 1.00 0.00 C ATOM 649 CD2 PHE A 45 -5.499 -3.729 10.028 1.00 0.00 C ATOM 650 CE1 PHE A 45 -3.061 -4.089 8.789 1.00 0.00 C ATOM 651 CE2 PHE A 45 -4.342 -3.768 10.782 1.00 0.00 C ATOM 652 CZ PHE A 45 -3.121 -3.950 10.162 1.00 0.00 C ATOM 0 H PHE A 45 -4.827 -1.875 6.631 1.00 0.00 H new ATOM 0 HA PHE A 45 -7.525 -2.851 6.097 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -7.568 -3.760 8.505 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -6.809 -4.757 7.280 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -4.169 -4.158 6.967 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -6.451 -3.589 10.519 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -2.108 -4.230 8.301 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -4.392 -3.656 11.855 1.00 0.00 H new ATOM 0 HZ PHE A 45 -2.215 -3.984 10.749 1.00 0.00 H new ATOM 662 N SER A 46 -8.423 -1.048 7.592 1.00 0.00 N ATOM 663 CA SER A 46 -8.909 0.155 8.258 1.00 0.00 C ATOM 664 C SER A 46 -9.104 -0.091 9.750 1.00 0.00 C ATOM 665 O SER A 46 -9.526 -1.172 10.164 1.00 0.00 O ATOM 666 CB SER A 46 -10.226 0.614 7.629 1.00 0.00 C ATOM 667 OG SER A 46 -10.173 0.532 6.215 1.00 0.00 O ATOM 0 H SER A 46 -9.150 -1.604 7.142 1.00 0.00 H new ATOM 0 HA SER A 46 -8.161 0.938 8.132 1.00 0.00 H new ATOM 0 HB2 SER A 46 -11.044 -0.002 8.001 1.00 0.00 H new ATOM 0 HB3 SER A 46 -10.437 1.640 7.929 1.00 0.00 H new ATOM 0 HG SER A 46 -11.027 0.829 5.838 1.00 0.00 H new ATOM 673 N VAL A 47 -8.793 0.919 10.556 1.00 0.00 N ATOM 674 CA VAL A 47 -8.934 0.815 12.003 1.00 0.00 C ATOM 675 C VAL A 47 -9.733 1.986 12.564 1.00 0.00 C ATOM 676 O VAL A 47 -9.573 3.126 12.127 1.00 0.00 O ATOM 677 CB VAL A 47 -7.561 0.764 12.699 1.00 0.00 C ATOM 678 CG1 VAL A 47 -7.722 0.438 14.176 1.00 0.00 C ATOM 679 CG2 VAL A 47 -6.656 -0.250 12.017 1.00 0.00 C ATOM 0 H VAL A 47 -8.441 1.820 10.231 1.00 0.00 H new ATOM 0 HA VAL A 47 -9.469 -0.114 12.202 1.00 0.00 H new ATOM 0 HB VAL A 47 -7.095 1.746 12.617 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -6.741 0.406 14.651 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -8.332 1.205 14.654 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -8.209 -0.531 14.284 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -5.690 -0.273 12.522 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -7.114 -1.238 12.066 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -6.514 0.033 10.974 1.00 0.00 H new ATOM 689 N VAL A 48 -10.593 1.698 13.535 1.00 0.00 N ATOM 690 CA VAL A 48 -11.416 2.728 14.158 1.00 0.00 C ATOM 691 C VAL A 48 -10.611 3.998 14.410 1.00 0.00 C ATOM 692 O VAL A 48 -9.516 3.951 14.969 1.00 0.00 O ATOM 693 CB VAL A 48 -12.013 2.240 15.491 1.00 0.00 C ATOM 694 CG1 VAL A 48 -12.532 3.414 16.306 1.00 0.00 C ATOM 695 CG2 VAL A 48 -13.119 1.225 15.239 1.00 0.00 C ATOM 0 H VAL A 48 -10.738 0.760 13.908 1.00 0.00 H new ATOM 0 HA VAL A 48 -12.227 2.947 13.463 1.00 0.00 H new ATOM 0 HB VAL A 48 -11.225 1.751 16.064 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -12.950 3.049 17.244 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -11.713 4.101 16.517 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -13.306 3.934 15.742 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -13.530 0.891 16.192 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -13.908 1.687 14.645 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -12.712 0.370 14.699 1.00 0.00 H new ATOM 705 N GLY A 49 -11.161 5.134 13.992 1.00 0.00 N ATOM 706 CA GLY A 49 -10.480 6.401 14.181 1.00 0.00 C ATOM 707 C GLY A 49 -9.530 6.725 13.044 1.00 0.00 C ATOM 708 O GLY A 49 -9.394 7.883 12.651 1.00 0.00 O ATOM 0 H GLY A 49 -12.066 5.199 13.526 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -11.219 7.197 14.271 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.924 6.375 15.118 1.00 0.00 H new ATOM 712 N MET A 50 -8.870 5.699 12.517 1.00 0.00 N ATOM 713 CA MET A 50 -7.928 5.880 11.419 1.00 0.00 C ATOM 714 C MET A 50 -8.479 6.857 10.385 1.00 0.00 C ATOM 715 O MET A 50 -9.692 6.980 10.218 1.00 0.00 O ATOM 716 CB MET A 50 -7.620 4.537 10.755 1.00 0.00 C ATOM 717 CG MET A 50 -6.655 4.643 9.586 1.00 0.00 C ATOM 718 SD MET A 50 -4.976 5.045 10.106 1.00 0.00 S ATOM 719 CE MET A 50 -4.196 3.436 10.005 1.00 0.00 C ATOM 0 H MET A 50 -8.970 4.734 12.832 1.00 0.00 H new ATOM 0 HA MET A 50 -7.007 6.294 11.829 1.00 0.00 H new ATOM 0 HB2 MET A 50 -7.202 3.860 11.500 1.00 0.00 H new ATOM 0 HB3 MET A 50 -8.552 4.091 10.407 1.00 0.00 H new ATOM 0 HG2 MET A 50 -6.646 3.699 9.040 1.00 0.00 H new ATOM 0 HG3 MET A 50 -7.010 5.407 8.895 1.00 0.00 H new ATOM 0 HE1 MET A 50 -3.864 3.130 10.997 1.00 0.00 H new ATOM 0 HE2 MET A 50 -4.911 2.709 9.621 1.00 0.00 H new ATOM 0 HE3 MET A 50 -3.337 3.489 9.336 1.00 0.00 H new ATOM 729 N ASP A 51 -7.580 7.550 9.695 1.00 0.00 N ATOM 730 CA ASP A 51 -7.977 8.516 8.677 1.00 0.00 C ATOM 731 C ASP A 51 -8.220 7.825 7.338 1.00 0.00 C ATOM 732 O ASP A 51 -7.527 6.871 6.986 1.00 0.00 O ATOM 733 CB ASP A 51 -6.903 9.594 8.521 1.00 0.00 C ATOM 734 CG ASP A 51 -6.121 9.822 9.799 1.00 0.00 C ATOM 735 OD1 ASP A 51 -5.149 9.075 10.041 1.00 0.00 O ATOM 736 OD2 ASP A 51 -6.480 10.746 10.558 1.00 0.00 O ATOM 0 H ASP A 51 -6.572 7.461 9.822 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.907 8.984 8.998 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -6.216 9.306 7.725 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -7.373 10.529 8.214 1.00 0.00 H new ATOM 741 N SER A 52 -9.208 8.315 6.597 1.00 0.00 N ATOM 742 CA SER A 52 -9.546 7.742 5.299 1.00 0.00 C ATOM 743 C SER A 52 -8.362 7.831 4.341 1.00 0.00 C ATOM 744 O SER A 52 -8.299 7.109 3.345 1.00 0.00 O ATOM 745 CB SER A 52 -10.756 8.461 4.700 1.00 0.00 C ATOM 746 OG SER A 52 -10.693 9.855 4.942 1.00 0.00 O ATOM 0 H SER A 52 -9.789 9.107 6.873 1.00 0.00 H new ATOM 0 HA SER A 52 -9.793 6.691 5.447 1.00 0.00 H new ATOM 0 HB2 SER A 52 -10.797 8.277 3.626 1.00 0.00 H new ATOM 0 HB3 SER A 52 -11.673 8.056 5.129 1.00 0.00 H new ATOM 0 HG SER A 52 -9.823 10.199 4.649 1.00 0.00 H new ATOM 752 N ASP A 53 -7.425 8.721 4.650 1.00 0.00 N ATOM 753 CA ASP A 53 -6.242 8.904 3.818 1.00 0.00 C ATOM 754 C ASP A 53 -5.068 8.092 4.355 1.00 0.00 C ATOM 755 O ASP A 53 -3.922 8.298 3.955 1.00 0.00 O ATOM 756 CB ASP A 53 -5.865 10.385 3.750 1.00 0.00 C ATOM 757 CG ASP A 53 -7.043 11.267 3.385 1.00 0.00 C ATOM 758 OD1 ASP A 53 -8.056 11.233 4.113 1.00 0.00 O ATOM 759 OD2 ASP A 53 -6.951 11.989 2.370 1.00 0.00 O ATOM 0 H ASP A 53 -7.462 9.326 5.470 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.476 8.550 2.814 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.465 10.699 4.714 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -5.071 10.521 3.015 1.00 0.00 H new ATOM 764 N TRP A 54 -5.362 7.169 5.264 1.00 0.00 N ATOM 765 CA TRP A 54 -4.330 6.325 5.857 1.00 0.00 C ATOM 766 C TRP A 54 -4.904 4.977 6.277 1.00 0.00 C ATOM 767 O TRP A 54 -5.952 4.910 6.921 1.00 0.00 O ATOM 768 CB TRP A 54 -3.703 7.025 7.065 1.00 0.00 C ATOM 769 CG TRP A 54 -2.899 8.236 6.699 1.00 0.00 C ATOM 770 CD1 TRP A 54 -3.371 9.501 6.495 1.00 0.00 C ATOM 771 CD2 TRP A 54 -1.484 8.294 6.491 1.00 0.00 C ATOM 772 NE1 TRP A 54 -2.333 10.343 6.173 1.00 0.00 N ATOM 773 CE2 TRP A 54 -1.165 9.627 6.165 1.00 0.00 C ATOM 774 CE3 TRP A 54 -0.454 7.351 6.552 1.00 0.00 C ATOM 775 CZ2 TRP A 54 0.138 10.037 5.900 1.00 0.00 C ATOM 776 CZ3 TRP A 54 0.839 7.760 6.287 1.00 0.00 C ATOM 777 CH2 TRP A 54 1.127 9.093 5.966 1.00 0.00 C ATOM 0 H TRP A 54 -6.305 6.986 5.606 1.00 0.00 H new ATOM 0 HA TRP A 54 -3.560 6.152 5.105 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -4.493 7.318 7.757 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -3.063 6.319 7.593 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -4.407 9.796 6.575 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -2.419 11.339 5.973 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.665 6.322 6.802 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.361 11.064 5.651 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 1.642 7.039 6.328 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.149 9.381 5.767 1.00 0.00 H new ATOM 788 N LEU A 55 -4.212 3.904 5.909 1.00 0.00 N ATOM 789 CA LEU A 55 -4.654 2.556 6.248 1.00 0.00 C ATOM 790 C LEU A 55 -3.609 1.838 7.097 1.00 0.00 C ATOM 791 O LEU A 55 -2.458 2.266 7.174 1.00 0.00 O ATOM 792 CB LEU A 55 -4.932 1.754 4.975 1.00 0.00 C ATOM 793 CG LEU A 55 -6.333 1.901 4.382 1.00 0.00 C ATOM 794 CD1 LEU A 55 -6.397 1.269 3.000 1.00 0.00 C ATOM 795 CD2 LEU A 55 -7.371 1.278 5.304 1.00 0.00 C ATOM 0 H LEU A 55 -3.343 3.941 5.376 1.00 0.00 H new ATOM 0 HA LEU A 55 -5.574 2.636 6.828 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -4.206 2.049 4.218 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -4.759 0.699 5.189 1.00 0.00 H new ATOM 0 HG LEU A 55 -6.555 2.964 4.284 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.402 1.383 2.594 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -5.681 1.761 2.341 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -6.154 0.209 3.073 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -8.362 1.392 4.866 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -7.152 0.218 5.435 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -7.343 1.777 6.273 1.00 0.00 H new ATOM 807 N MET A 56 -4.019 0.743 7.729 1.00 0.00 N ATOM 808 CA MET A 56 -3.117 -0.036 8.570 1.00 0.00 C ATOM 809 C MET A 56 -2.274 -0.987 7.726 1.00 0.00 C ATOM 810 O MET A 56 -2.745 -2.042 7.305 1.00 0.00 O ATOM 811 CB MET A 56 -3.912 -0.827 9.611 1.00 0.00 C ATOM 812 CG MET A 56 -3.155 -1.053 10.910 1.00 0.00 C ATOM 813 SD MET A 56 -2.708 0.489 11.731 1.00 0.00 S ATOM 814 CE MET A 56 -0.998 0.164 12.154 1.00 0.00 C ATOM 0 H MET A 56 -4.969 0.375 7.675 1.00 0.00 H new ATOM 0 HA MET A 56 -2.449 0.656 9.083 1.00 0.00 H new ATOM 0 HB2 MET A 56 -4.839 -0.297 9.828 1.00 0.00 H new ATOM 0 HB3 MET A 56 -4.188 -1.793 9.188 1.00 0.00 H new ATOM 0 HG2 MET A 56 -3.767 -1.654 11.583 1.00 0.00 H new ATOM 0 HG3 MET A 56 -2.251 -1.626 10.704 1.00 0.00 H new ATOM 0 HE1 MET A 56 -0.483 1.107 12.335 1.00 0.00 H new ATOM 0 HE2 MET A 56 -0.956 -0.451 13.053 1.00 0.00 H new ATOM 0 HE3 MET A 56 -0.513 -0.362 11.331 1.00 0.00 H new ATOM 824 N GLY A 57 -1.024 -0.605 7.483 1.00 0.00 N ATOM 825 CA GLY A 57 -0.135 -1.435 6.691 1.00 0.00 C ATOM 826 C GLY A 57 0.706 -2.363 7.544 1.00 0.00 C ATOM 827 O GLY A 57 1.117 -2.001 8.646 1.00 0.00 O ATOM 0 H GLY A 57 -0.611 0.264 7.820 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.724 -2.026 5.989 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.521 -0.797 6.099 1.00 0.00 H new ATOM 831 N GLU A 58 0.960 -3.565 7.035 1.00 0.00 N ATOM 832 CA GLU A 58 1.756 -4.548 7.761 1.00 0.00 C ATOM 833 C GLU A 58 2.798 -5.186 6.847 1.00 0.00 C ATOM 834 O GLU A 58 2.461 -5.935 5.930 1.00 0.00 O ATOM 835 CB GLU A 58 0.852 -5.631 8.355 1.00 0.00 C ATOM 836 CG GLU A 58 1.604 -6.678 9.158 1.00 0.00 C ATOM 837 CD GLU A 58 0.777 -7.924 9.411 1.00 0.00 C ATOM 838 OE1 GLU A 58 0.750 -8.808 8.530 1.00 0.00 O ATOM 839 OE2 GLU A 58 0.156 -8.014 10.491 1.00 0.00 O ATOM 0 H GLU A 58 0.627 -3.881 6.124 1.00 0.00 H new ATOM 0 HA GLU A 58 2.274 -4.032 8.570 1.00 0.00 H new ATOM 0 HB2 GLU A 58 0.107 -5.159 8.996 1.00 0.00 H new ATOM 0 HB3 GLU A 58 0.311 -6.124 7.547 1.00 0.00 H new ATOM 0 HG2 GLU A 58 2.515 -6.953 8.627 1.00 0.00 H new ATOM 0 HG3 GLU A 58 1.909 -6.249 10.112 1.00 0.00 H new ATOM 846 N ARG A 59 4.066 -4.882 7.104 1.00 0.00 N ATOM 847 CA ARG A 59 5.159 -5.424 6.304 1.00 0.00 C ATOM 848 C ARG A 59 6.040 -6.346 7.141 1.00 0.00 C ATOM 849 O ARG A 59 6.698 -5.906 8.083 1.00 0.00 O ATOM 850 CB ARG A 59 6.001 -4.289 5.718 1.00 0.00 C ATOM 851 CG ARG A 59 6.643 -4.634 4.384 1.00 0.00 C ATOM 852 CD ARG A 59 7.570 -3.525 3.909 1.00 0.00 C ATOM 853 NE ARG A 59 8.719 -3.357 4.794 1.00 0.00 N ATOM 854 CZ ARG A 59 9.491 -2.275 4.799 1.00 0.00 C ATOM 855 NH1 ARG A 59 9.236 -1.272 3.970 1.00 0.00 N ATOM 856 NH2 ARG A 59 10.519 -2.196 5.634 1.00 0.00 N ATOM 0 H ARG A 59 4.362 -4.264 7.859 1.00 0.00 H new ATOM 0 HA ARG A 59 4.727 -6.005 5.489 1.00 0.00 H new ATOM 0 HB2 ARG A 59 5.371 -3.408 5.592 1.00 0.00 H new ATOM 0 HB3 ARG A 59 6.782 -4.023 6.430 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.204 -5.564 4.479 1.00 0.00 H new ATOM 0 HG3 ARG A 59 5.866 -4.805 3.638 1.00 0.00 H new ATOM 0 HD2 ARG A 59 7.918 -3.750 2.901 1.00 0.00 H new ATOM 0 HD3 ARG A 59 7.016 -2.588 3.853 1.00 0.00 H new ATOM 0 HE ARG A 59 8.941 -4.111 5.444 1.00 0.00 H new ATOM 0 HH11 ARG A 59 8.446 -1.330 3.327 1.00 0.00 H new ATOM 0 HH12 ARG A 59 9.830 -0.442 3.975 1.00 0.00 H new ATOM 0 HH21 ARG A 59 10.717 -2.966 6.273 1.00 0.00 H new ATOM 0 HH22 ARG A 59 11.111 -1.365 5.637 1.00 0.00 H new ATOM 870 N GLY A 60 6.048 -7.629 6.790 1.00 0.00 N ATOM 871 CA GLY A 60 6.851 -8.593 7.519 1.00 0.00 C ATOM 872 C GLY A 60 6.516 -8.627 8.997 1.00 0.00 C ATOM 873 O GLY A 60 5.463 -9.128 9.390 1.00 0.00 O ATOM 0 H GLY A 60 5.512 -8.017 6.014 1.00 0.00 H new ATOM 0 HA2 GLY A 60 6.699 -9.584 7.092 1.00 0.00 H new ATOM 0 HA3 GLY A 60 7.906 -8.351 7.394 1.00 0.00 H new ATOM 877 N ASN A 61 7.414 -8.094 9.819 1.00 0.00 N ATOM 878 CA ASN A 61 7.210 -8.067 11.262 1.00 0.00 C ATOM 879 C ASN A 61 7.096 -6.633 11.770 1.00 0.00 C ATOM 880 O ASN A 61 7.704 -6.272 12.777 1.00 0.00 O ATOM 881 CB ASN A 61 8.359 -8.783 11.975 1.00 0.00 C ATOM 882 CG ASN A 61 8.177 -10.288 11.998 1.00 0.00 C ATOM 883 OD1 ASN A 61 7.055 -10.788 12.077 1.00 0.00 O ATOM 884 ND2 ASN A 61 9.284 -11.019 11.930 1.00 0.00 N ATOM 0 H ASN A 61 8.291 -7.675 9.510 1.00 0.00 H new ATOM 0 HA ASN A 61 6.277 -8.586 11.480 1.00 0.00 H new ATOM 0 HB2 ASN A 61 9.298 -8.541 11.478 1.00 0.00 H new ATOM 0 HB3 ASN A 61 8.435 -8.413 12.998 1.00 0.00 H new ATOM 0 HD21 ASN A 61 9.224 -12.037 11.942 1.00 0.00 H new ATOM 0 HD22 ASN A 61 10.194 -10.562 11.866 1.00 0.00 H new ATOM 891 N GLN A 62 6.314 -5.822 11.065 1.00 0.00 N ATOM 892 CA GLN A 62 6.122 -4.427 11.444 1.00 0.00 C ATOM 893 C GLN A 62 4.683 -3.989 11.194 1.00 0.00 C ATOM 894 O GLN A 62 3.916 -4.686 10.529 1.00 0.00 O ATOM 895 CB GLN A 62 7.084 -3.527 10.666 1.00 0.00 C ATOM 896 CG GLN A 62 8.509 -3.562 11.192 1.00 0.00 C ATOM 897 CD GLN A 62 9.355 -2.421 10.662 1.00 0.00 C ATOM 898 OE1 GLN A 62 9.435 -2.202 9.453 1.00 0.00 O ATOM 899 NE2 GLN A 62 9.992 -1.686 11.566 1.00 0.00 N ATOM 0 H GLN A 62 5.803 -6.106 10.229 1.00 0.00 H new ATOM 0 HA GLN A 62 6.331 -4.334 12.510 1.00 0.00 H new ATOM 0 HB2 GLN A 62 7.085 -3.829 9.619 1.00 0.00 H new ATOM 0 HB3 GLN A 62 6.718 -2.501 10.701 1.00 0.00 H new ATOM 0 HG2 GLN A 62 8.491 -3.521 12.281 1.00 0.00 H new ATOM 0 HG3 GLN A 62 8.971 -4.510 10.916 1.00 0.00 H new ATOM 0 HE21 GLN A 62 9.897 -1.903 12.558 1.00 0.00 H new ATOM 0 HE22 GLN A 62 10.576 -0.904 11.268 1.00 0.00 H new ATOM 908 N LYS A 63 4.321 -2.829 11.733 1.00 0.00 N ATOM 909 CA LYS A 63 2.974 -2.296 11.568 1.00 0.00 C ATOM 910 C LYS A 63 2.973 -0.775 11.679 1.00 0.00 C ATOM 911 O LYS A 63 3.757 -0.197 12.432 1.00 0.00 O ATOM 912 CB LYS A 63 2.034 -2.895 12.618 1.00 0.00 C ATOM 913 CG LYS A 63 1.701 -4.356 12.373 1.00 0.00 C ATOM 914 CD LYS A 63 0.578 -4.831 13.280 1.00 0.00 C ATOM 915 CE LYS A 63 -0.682 -4.001 13.089 1.00 0.00 C ATOM 916 NZ LYS A 63 -1.914 -4.792 13.360 1.00 0.00 N ATOM 0 H LYS A 63 4.942 -2.240 12.288 1.00 0.00 H new ATOM 0 HA LYS A 63 2.621 -2.570 10.574 1.00 0.00 H new ATOM 0 HB2 LYS A 63 2.492 -2.795 13.602 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.109 -2.318 12.637 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.412 -4.495 11.331 1.00 0.00 H new ATOM 0 HG3 LYS A 63 2.589 -4.966 12.541 1.00 0.00 H new ATOM 0 HD2 LYS A 63 0.360 -5.879 13.072 1.00 0.00 H new ATOM 0 HD3 LYS A 63 0.899 -4.772 14.320 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -0.652 -3.137 13.753 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -0.713 -3.618 12.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -2.574 -4.691 12.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -1.664 -5.795 13.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -2.366 -4.444 14.229 1.00 0.00 H new ATOM 930 N GLY A 64 2.087 -0.131 10.925 1.00 0.00 N ATOM 931 CA GLY A 64 2.001 1.317 10.954 1.00 0.00 C ATOM 932 C GLY A 64 0.960 1.856 9.993 1.00 0.00 C ATOM 933 O GLY A 64 0.179 1.095 9.421 1.00 0.00 O ATOM 0 H GLY A 64 1.427 -0.587 10.295 1.00 0.00 H new ATOM 0 HA2 GLY A 64 1.760 1.643 11.966 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.974 1.741 10.706 1.00 0.00 H new ATOM 937 N LYS A 65 0.947 3.172 9.814 1.00 0.00 N ATOM 938 CA LYS A 65 -0.005 3.814 8.916 1.00 0.00 C ATOM 939 C LYS A 65 0.555 3.899 7.500 1.00 0.00 C ATOM 940 O LYS A 65 1.761 4.051 7.307 1.00 0.00 O ATOM 941 CB LYS A 65 -0.353 5.215 9.424 1.00 0.00 C ATOM 942 CG LYS A 65 -0.898 5.230 10.842 1.00 0.00 C ATOM 943 CD LYS A 65 -1.830 6.408 11.068 1.00 0.00 C ATOM 944 CE LYS A 65 -1.146 7.729 10.749 1.00 0.00 C ATOM 945 NZ LYS A 65 -1.703 8.851 11.555 1.00 0.00 N ATOM 0 H LYS A 65 1.586 3.816 10.280 1.00 0.00 H new ATOM 0 HA LYS A 65 -0.911 3.208 8.894 1.00 0.00 H new ATOM 0 HB2 LYS A 65 0.539 5.840 9.380 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -1.089 5.662 8.756 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -1.432 4.300 11.038 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -0.071 5.278 11.550 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -2.717 6.296 10.444 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -2.168 6.413 12.104 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -0.077 7.640 10.941 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -1.262 7.951 9.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -1.211 9.733 11.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -2.718 8.953 11.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -1.570 8.651 12.567 1.00 0.00 H new ATOM 959 N VAL A 66 -0.329 3.803 6.512 1.00 0.00 N ATOM 960 CA VAL A 66 0.077 3.872 5.113 1.00 0.00 C ATOM 961 C VAL A 66 -0.837 4.800 4.321 1.00 0.00 C ATOM 962 O VAL A 66 -2.063 4.720 4.400 1.00 0.00 O ATOM 963 CB VAL A 66 0.070 2.479 4.457 1.00 0.00 C ATOM 964 CG1 VAL A 66 1.187 1.615 5.024 1.00 0.00 C ATOM 965 CG2 VAL A 66 -1.282 1.808 4.646 1.00 0.00 C ATOM 0 H VAL A 66 -1.331 3.677 6.654 1.00 0.00 H new ATOM 0 HA VAL A 66 1.093 4.267 5.097 1.00 0.00 H new ATOM 0 HB VAL A 66 0.244 2.600 3.388 1.00 0.00 H new ATOM 0 HG11 VAL A 66 1.166 0.635 4.548 1.00 0.00 H new ATOM 0 HG12 VAL A 66 2.149 2.091 4.832 1.00 0.00 H new ATOM 0 HG13 VAL A 66 1.048 1.500 6.099 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -1.269 0.825 4.176 1.00 0.00 H new ATOM 0 HG22 VAL A 66 -1.488 1.699 5.711 1.00 0.00 H new ATOM 0 HG23 VAL A 66 -2.059 2.419 4.187 1.00 0.00 H new ATOM 975 N PRO A 67 -0.228 5.702 3.536 1.00 0.00 N ATOM 976 CA PRO A 67 -0.969 6.662 2.712 1.00 0.00 C ATOM 977 C PRO A 67 -1.691 5.992 1.548 1.00 0.00 C ATOM 978 O PRO A 67 -1.063 5.363 0.696 1.00 0.00 O ATOM 979 CB PRO A 67 0.123 7.601 2.195 1.00 0.00 C ATOM 980 CG PRO A 67 1.369 6.785 2.221 1.00 0.00 C ATOM 981 CD PRO A 67 1.229 5.853 3.393 1.00 0.00 C ATOM 0 HA PRO A 67 -1.752 7.167 3.278 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -0.100 7.950 1.187 1.00 0.00 H new ATOM 0 HB3 PRO A 67 0.216 8.485 2.826 1.00 0.00 H new ATOM 0 HG2 PRO A 67 1.490 6.228 1.292 1.00 0.00 H new ATOM 0 HG3 PRO A 67 2.249 7.419 2.330 1.00 0.00 H new ATOM 0 HD2 PRO A 67 1.716 4.896 3.206 1.00 0.00 H new ATOM 0 HD3 PRO A 67 1.680 6.269 4.294 1.00 0.00 H new ATOM 989 N ILE A 68 -3.012 6.130 1.519 1.00 0.00 N ATOM 990 CA ILE A 68 -3.818 5.539 0.458 1.00 0.00 C ATOM 991 C ILE A 68 -3.450 6.122 -0.902 1.00 0.00 C ATOM 992 O ILE A 68 -3.467 5.423 -1.915 1.00 0.00 O ATOM 993 CB ILE A 68 -5.322 5.756 0.707 1.00 0.00 C ATOM 994 CG1 ILE A 68 -5.840 4.756 1.743 1.00 0.00 C ATOM 995 CG2 ILE A 68 -6.098 5.628 -0.595 1.00 0.00 C ATOM 996 CD1 ILE A 68 -5.640 5.208 3.172 1.00 0.00 C ATOM 0 H ILE A 68 -3.547 6.646 2.218 1.00 0.00 H new ATOM 0 HA ILE A 68 -3.608 4.469 0.461 1.00 0.00 H new ATOM 0 HB ILE A 68 -5.469 6.763 1.097 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -6.902 4.584 1.570 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -5.335 3.801 1.598 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -7.160 5.784 -0.403 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -5.744 6.376 -1.305 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -5.947 4.632 -1.012 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -6.031 4.450 3.851 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -4.577 5.353 3.362 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -6.169 6.147 3.334 1.00 0.00 H new ATOM 1008 N THR A 69 -3.115 7.409 -0.917 1.00 0.00 N ATOM 1009 CA THR A 69 -2.741 8.086 -2.152 1.00 0.00 C ATOM 1010 C THR A 69 -1.569 7.387 -2.830 1.00 0.00 C ATOM 1011 O THR A 69 -1.328 7.574 -4.023 1.00 0.00 O ATOM 1012 CB THR A 69 -2.367 9.558 -1.894 1.00 0.00 C ATOM 1013 OG1 THR A 69 -1.753 9.689 -0.607 1.00 0.00 O ATOM 1014 CG2 THR A 69 -3.597 10.450 -1.968 1.00 0.00 C ATOM 0 H THR A 69 -3.095 8.003 -0.088 1.00 0.00 H new ATOM 0 HA THR A 69 -3.611 8.049 -2.808 1.00 0.00 H new ATOM 0 HB THR A 69 -1.664 9.872 -2.665 1.00 0.00 H new ATOM 0 HG1 THR A 69 -1.517 10.627 -0.451 1.00 0.00 H new ATOM 0 HG21 THR A 69 -3.308 11.484 -1.783 1.00 0.00 H new ATOM 0 HG22 THR A 69 -4.045 10.370 -2.958 1.00 0.00 H new ATOM 0 HG23 THR A 69 -4.321 10.135 -1.216 1.00 0.00 H new ATOM 1022 N TYR A 70 -0.843 6.581 -2.063 1.00 0.00 N ATOM 1023 CA TYR A 70 0.306 5.854 -2.591 1.00 0.00 C ATOM 1024 C TYR A 70 -0.061 4.407 -2.903 1.00 0.00 C ATOM 1025 O TYR A 70 0.696 3.689 -3.558 1.00 0.00 O ATOM 1026 CB TYR A 70 1.463 5.894 -1.591 1.00 0.00 C ATOM 1027 CG TYR A 70 2.177 7.226 -1.544 1.00 0.00 C ATOM 1028 CD1 TYR A 70 1.549 8.357 -1.038 1.00 0.00 C ATOM 1029 CD2 TYR A 70 3.482 7.353 -2.006 1.00 0.00 C ATOM 1030 CE1 TYR A 70 2.198 9.575 -0.995 1.00 0.00 C ATOM 1031 CE2 TYR A 70 4.139 8.567 -1.965 1.00 0.00 C ATOM 1032 CZ TYR A 70 3.493 9.676 -1.459 1.00 0.00 C ATOM 1033 OH TYR A 70 4.143 10.888 -1.416 1.00 0.00 O ATOM 0 H TYR A 70 -1.029 6.415 -1.074 1.00 0.00 H new ATOM 0 HA TYR A 70 0.617 6.338 -3.517 1.00 0.00 H new ATOM 0 HB2 TYR A 70 1.081 5.661 -0.597 1.00 0.00 H new ATOM 0 HB3 TYR A 70 2.181 5.115 -1.848 1.00 0.00 H new ATOM 0 HD1 TYR A 70 0.536 8.282 -0.672 1.00 0.00 H new ATOM 0 HD2 TYR A 70 3.991 6.487 -2.404 1.00 0.00 H new ATOM 0 HE1 TYR A 70 1.694 10.445 -0.600 1.00 0.00 H new ATOM 0 HE2 TYR A 70 5.153 8.648 -2.327 1.00 0.00 H new ATOM 0 HH TYR A 70 5.047 10.787 -1.779 1.00 0.00 H new ATOM 1043 N LEU A 71 -1.229 3.985 -2.431 1.00 0.00 N ATOM 1044 CA LEU A 71 -1.700 2.623 -2.660 1.00 0.00 C ATOM 1045 C LEU A 71 -2.855 2.606 -3.655 1.00 0.00 C ATOM 1046 O LEU A 71 -3.624 3.563 -3.744 1.00 0.00 O ATOM 1047 CB LEU A 71 -2.139 1.986 -1.341 1.00 0.00 C ATOM 1048 CG LEU A 71 -1.246 2.264 -0.131 1.00 0.00 C ATOM 1049 CD1 LEU A 71 -2.048 2.167 1.158 1.00 0.00 C ATOM 1050 CD2 LEU A 71 -0.069 1.300 -0.103 1.00 0.00 C ATOM 0 H LEU A 71 -1.867 4.566 -1.887 1.00 0.00 H new ATOM 0 HA LEU A 71 -0.876 2.046 -3.079 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -3.147 2.333 -1.111 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -2.198 0.907 -1.484 1.00 0.00 H new ATOM 0 HG LEU A 71 -0.856 3.278 -0.217 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -1.396 2.368 2.008 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -2.856 2.898 1.140 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -2.467 1.165 1.251 1.00 0.00 H new ATOM 0 HD21 LEU A 71 0.555 1.513 0.765 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -0.438 0.276 -0.042 1.00 0.00 H new ATOM 0 HD23 LEU A 71 0.521 1.419 -1.012 1.00 0.00 H new ATOM 1062 N GLU A 72 -2.973 1.511 -4.400 1.00 0.00 N ATOM 1063 CA GLU A 72 -4.036 1.370 -5.388 1.00 0.00 C ATOM 1064 C GLU A 72 -4.814 0.076 -5.169 1.00 0.00 C ATOM 1065 O GLU A 72 -4.494 -0.961 -5.753 1.00 0.00 O ATOM 1066 CB GLU A 72 -3.455 1.396 -6.803 1.00 0.00 C ATOM 1067 CG GLU A 72 -4.461 1.029 -7.881 1.00 0.00 C ATOM 1068 CD GLU A 72 -4.169 1.706 -9.206 1.00 0.00 C ATOM 1069 OE1 GLU A 72 -3.010 1.635 -9.666 1.00 0.00 O ATOM 1070 OE2 GLU A 72 -5.100 2.306 -9.782 1.00 0.00 O ATOM 0 H GLU A 72 -2.346 0.709 -4.338 1.00 0.00 H new ATOM 0 HA GLU A 72 -4.721 2.210 -5.269 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -3.063 2.392 -7.008 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -2.613 0.706 -6.854 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -4.459 -0.052 -8.021 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -5.461 1.306 -7.548 1.00 0.00 H new ATOM 1077 N LEU A 73 -5.836 0.142 -4.322 1.00 0.00 N ATOM 1078 CA LEU A 73 -6.660 -1.024 -4.025 1.00 0.00 C ATOM 1079 C LEU A 73 -7.058 -1.751 -5.305 1.00 0.00 C ATOM 1080 O LEU A 73 -7.909 -1.280 -6.060 1.00 0.00 O ATOM 1081 CB LEU A 73 -7.912 -0.604 -3.253 1.00 0.00 C ATOM 1082 CG LEU A 73 -7.674 0.178 -1.961 1.00 0.00 C ATOM 1083 CD1 LEU A 73 -8.930 0.188 -1.104 1.00 0.00 C ATOM 1084 CD2 LEU A 73 -6.503 -0.413 -1.188 1.00 0.00 C ATOM 0 H LEU A 73 -6.113 0.991 -3.829 1.00 0.00 H new ATOM 0 HA LEU A 73 -6.073 -1.706 -3.410 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -8.534 0.002 -3.912 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -8.483 -1.500 -3.011 1.00 0.00 H new ATOM 0 HG LEU A 73 -7.429 1.208 -2.222 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -8.741 0.749 -0.189 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -9.744 0.658 -1.657 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -9.206 -0.836 -0.852 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -6.348 0.156 -0.271 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -6.719 -1.452 -0.938 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -5.602 -0.367 -1.800 1.00 0.00 H new ATOM 1096 N LEU A 74 -6.437 -2.901 -5.543 1.00 0.00 N ATOM 1097 CA LEU A 74 -6.728 -3.696 -6.732 1.00 0.00 C ATOM 1098 C LEU A 74 -8.127 -4.299 -6.655 1.00 0.00 C ATOM 1099 O LEU A 74 -8.296 -5.450 -6.256 1.00 0.00 O ATOM 1100 CB LEU A 74 -5.689 -4.807 -6.893 1.00 0.00 C ATOM 1101 CG LEU A 74 -4.233 -4.403 -6.664 1.00 0.00 C ATOM 1102 CD1 LEU A 74 -3.391 -5.618 -6.309 1.00 0.00 C ATOM 1103 CD2 LEU A 74 -3.673 -3.705 -7.895 1.00 0.00 C ATOM 0 H LEU A 74 -5.729 -3.304 -4.929 1.00 0.00 H new ATOM 0 HA LEU A 74 -6.684 -3.037 -7.599 1.00 0.00 H new ATOM 0 HB2 LEU A 74 -5.935 -5.611 -6.199 1.00 0.00 H new ATOM 0 HB3 LEU A 74 -5.777 -5.216 -7.899 1.00 0.00 H new ATOM 0 HG LEU A 74 -4.197 -3.705 -5.827 1.00 0.00 H new ATOM 0 HD11 LEU A 74 -2.357 -5.310 -6.150 1.00 0.00 H new ATOM 0 HD12 LEU A 74 -3.778 -6.075 -5.398 1.00 0.00 H new ATOM 0 HD13 LEU A 74 -3.433 -6.341 -7.124 1.00 0.00 H new ATOM 0 HD21 LEU A 74 -2.635 -3.424 -7.714 1.00 0.00 H new ATOM 0 HD22 LEU A 74 -3.723 -4.379 -8.750 1.00 0.00 H new ATOM 0 HD23 LEU A 74 -4.259 -2.810 -8.104 1.00 0.00 H new