USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 480 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 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 53 TYR OH : rot 180:sc= -0.0726 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.246 K(o=-0.25,f=-1.2) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 83:sc= -0.235 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= -0.0446 X(o=-0.045,f=0.00057) USER MOD Single : A 43 CYS SG : rot 180:sc= -0.0623 USER MOD Single : A 49 ASN : amide:sc= -9.49! C(o=-9.5!,f=-13!) USER MOD Single : A 51 ASN : amide:sc= -0.619 K(o=-0.62,f=-0.11) USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.123 USER MOD Single : A 60 THR OG1 : rot -38:sc= 0.785 USER MOD Single : A 63 GLN : amide:sc= -0.016 K(o=-0.016,f=-0.73) USER MOD Single : A 69 SER OG : rot -41:sc= 0.192 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 218 N TYR A 17 1.655 -8.004 2.596 1.00 0.00 N ATOM 219 CA TYR A 17 1.320 -6.585 2.616 1.00 0.00 C ATOM 220 C TYR A 17 -0.087 -6.351 2.072 1.00 0.00 C ATOM 221 O TYR A 17 -0.715 -7.259 1.530 1.00 0.00 O ATOM 222 CB TYR A 17 2.335 -5.788 1.795 1.00 0.00 C ATOM 223 CG TYR A 17 3.760 -5.947 2.275 1.00 0.00 C ATOM 224 CD1 TYR A 17 4.541 -7.015 1.853 1.00 0.00 C ATOM 225 CD2 TYR A 17 4.326 -5.027 3.150 1.00 0.00 C ATOM 226 CE1 TYR A 17 5.843 -7.164 2.290 1.00 0.00 C ATOM 227 CE2 TYR A 17 5.627 -5.167 3.591 1.00 0.00 C ATOM 228 CZ TYR A 17 6.382 -6.237 3.158 1.00 0.00 C ATOM 229 OH TYR A 17 7.678 -6.382 3.595 1.00 0.00 O ATOM 0 HA TYR A 17 1.352 -6.244 3.651 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.274 -6.102 0.753 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.066 -4.732 1.826 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.123 -7.741 1.172 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.738 -4.188 3.491 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.436 -8.002 1.954 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.051 -4.443 4.271 1.00 0.00 H new ATOM 0 HH TYR A 17 7.904 -5.645 4.200 1.00 0.00 H new ATOM 239 N GLY A 18 -0.575 -5.123 2.222 1.00 0.00 N ATOM 240 CA GLY A 18 -1.903 -4.789 1.743 1.00 0.00 C ATOM 241 C GLY A 18 -1.940 -4.576 0.242 1.00 0.00 C ATOM 242 O GLY A 18 -0.917 -4.282 -0.375 1.00 0.00 O ATOM 0 H GLY A 18 -0.074 -4.354 2.667 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.594 -5.588 2.011 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.250 -3.885 2.244 1.00 0.00 H new ATOM 246 N GLU A 19 -3.123 -4.723 -0.347 1.00 0.00 N ATOM 247 CA GLU A 19 -3.288 -4.547 -1.784 1.00 0.00 C ATOM 248 C GLU A 19 -4.243 -3.395 -2.085 1.00 0.00 C ATOM 249 O GLU A 19 -5.310 -3.287 -1.483 1.00 0.00 O ATOM 250 CB GLU A 19 -3.808 -5.836 -2.423 1.00 0.00 C ATOM 251 CG GLU A 19 -3.487 -5.955 -3.904 1.00 0.00 C ATOM 252 CD GLU A 19 -4.212 -7.109 -4.567 1.00 0.00 C ATOM 253 OE1 GLU A 19 -4.268 -8.201 -3.963 1.00 0.00 O ATOM 254 OE2 GLU A 19 -4.725 -6.920 -5.690 1.00 0.00 O ATOM 0 H GLU A 19 -3.981 -4.964 0.150 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.313 -4.308 -2.209 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.380 -6.690 -1.898 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.888 -5.888 -2.289 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.756 -5.026 -4.406 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.412 -6.086 -4.030 1.00 0.00 H new ATOM 261 N ALA A 20 -3.850 -2.537 -3.020 1.00 0.00 N ATOM 262 CA ALA A 20 -4.671 -1.395 -3.403 1.00 0.00 C ATOM 263 C ALA A 20 -4.574 -1.125 -4.901 1.00 0.00 C ATOM 264 O ALA A 20 -3.764 -1.735 -5.600 1.00 0.00 O ATOM 265 CB ALA A 20 -4.257 -0.160 -2.615 1.00 0.00 C ATOM 0 H ALA A 20 -2.968 -2.611 -3.527 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.709 -1.632 -3.170 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.878 0.685 -2.911 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.385 -0.349 -1.549 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.211 0.069 -2.820 1.00 0.00 H new ATOM 271 N VAL A 21 -5.404 -0.209 -5.388 1.00 0.00 N ATOM 272 CA VAL A 21 -5.411 0.141 -6.803 1.00 0.00 C ATOM 273 C VAL A 21 -5.693 1.627 -7.000 1.00 0.00 C ATOM 274 O VAL A 21 -6.641 2.170 -6.433 1.00 0.00 O ATOM 275 CB VAL A 21 -6.461 -0.676 -7.578 1.00 0.00 C ATOM 276 CG1 VAL A 21 -6.615 -0.142 -8.994 1.00 0.00 C ATOM 277 CG2 VAL A 21 -6.084 -2.150 -7.593 1.00 0.00 C ATOM 0 H VAL A 21 -6.081 0.304 -4.823 1.00 0.00 H new ATOM 0 HA VAL A 21 -4.420 -0.093 -7.192 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.421 -0.575 -7.071 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -7.361 -0.732 -9.526 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.934 0.899 -8.957 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.660 -0.210 -9.515 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.837 -2.713 -8.145 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.114 -2.273 -8.075 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.031 -2.522 -6.570 1.00 0.00 H new ATOM 287 N ALA A 22 -4.863 2.278 -7.808 1.00 0.00 N ATOM 288 CA ALA A 22 -5.024 3.702 -8.083 1.00 0.00 C ATOM 289 C ALA A 22 -6.247 3.957 -8.958 1.00 0.00 C ATOM 290 O ALA A 22 -6.231 3.679 -10.157 1.00 0.00 O ATOM 291 CB ALA A 22 -3.772 4.256 -8.746 1.00 0.00 C ATOM 0 H ALA A 22 -4.072 1.843 -8.284 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.176 4.216 -7.134 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.906 5.319 -8.946 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.917 4.116 -8.084 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.594 3.730 -9.684 1.00 0.00 H new ATOM 297 N GLN A 23 -7.303 4.485 -8.351 1.00 0.00 N ATOM 298 CA GLN A 23 -8.535 4.776 -9.076 1.00 0.00 C ATOM 299 C GLN A 23 -8.445 6.126 -9.780 1.00 0.00 C ATOM 300 O GLN A 23 -8.841 6.260 -10.939 1.00 0.00 O ATOM 301 CB GLN A 23 -9.730 4.765 -8.120 1.00 0.00 C ATOM 302 CG GLN A 23 -10.115 3.373 -7.644 1.00 0.00 C ATOM 303 CD GLN A 23 -10.458 2.440 -8.789 1.00 0.00 C ATOM 304 OE1 GLN A 23 -10.849 2.881 -9.870 1.00 0.00 O ATOM 305 NE2 GLN A 23 -10.313 1.140 -8.557 1.00 0.00 N ATOM 0 H GLN A 23 -7.332 4.721 -7.359 1.00 0.00 H new ATOM 0 HA GLN A 23 -8.675 4.001 -9.830 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -9.498 5.385 -7.254 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -10.587 5.220 -8.617 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -9.292 2.949 -7.069 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -10.970 3.446 -6.971 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.986 0.818 -7.646 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -10.529 0.464 -9.290 1.00 0.00 H new ATOM 314 N TYR A 24 -7.924 7.123 -9.075 1.00 0.00 N ATOM 315 CA TYR A 24 -7.785 8.463 -9.632 1.00 0.00 C ATOM 316 C TYR A 24 -6.343 8.949 -9.529 1.00 0.00 C ATOM 317 O TYR A 24 -5.632 8.624 -8.578 1.00 0.00 O ATOM 318 CB TYR A 24 -8.718 9.437 -8.910 1.00 0.00 C ATOM 319 CG TYR A 24 -10.121 8.907 -8.724 1.00 0.00 C ATOM 320 CD1 TYR A 24 -10.416 8.007 -7.708 1.00 0.00 C ATOM 321 CD2 TYR A 24 -11.152 9.308 -9.565 1.00 0.00 C ATOM 322 CE1 TYR A 24 -11.697 7.521 -7.535 1.00 0.00 C ATOM 323 CE2 TYR A 24 -12.437 8.828 -9.398 1.00 0.00 C ATOM 324 CZ TYR A 24 -12.705 7.933 -8.382 1.00 0.00 C ATOM 325 OH TYR A 24 -13.982 7.452 -8.213 1.00 0.00 O ATOM 0 H TYR A 24 -7.591 7.029 -8.116 1.00 0.00 H new ATOM 0 HA TYR A 24 -8.060 8.422 -10.686 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -8.296 9.675 -7.933 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.763 10.369 -9.473 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -9.630 7.682 -7.042 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.946 10.006 -10.362 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -11.909 6.821 -6.740 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -13.227 9.151 -10.059 1.00 0.00 H new ATOM 0 HH TYR A 24 -14.571 7.843 -8.892 1.00 0.00 H new ATOM 335 N THR A 25 -5.917 9.733 -10.515 1.00 0.00 N ATOM 336 CA THR A 25 -4.561 10.266 -10.537 1.00 0.00 C ATOM 337 C THR A 25 -4.391 11.378 -9.509 1.00 0.00 C ATOM 338 O THR A 25 -5.055 12.412 -9.582 1.00 0.00 O ATOM 339 CB THR A 25 -4.193 10.809 -11.931 1.00 0.00 C ATOM 340 OG1 THR A 25 -4.485 9.827 -12.932 1.00 0.00 O ATOM 341 CG2 THR A 25 -2.719 11.182 -11.994 1.00 0.00 C ATOM 0 H THR A 25 -6.493 10.013 -11.309 1.00 0.00 H new ATOM 0 HA THR A 25 -3.893 9.441 -10.289 1.00 0.00 H new ATOM 0 HB THR A 25 -4.787 11.704 -12.117 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.250 10.180 -13.815 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.482 11.563 -12.987 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.506 11.950 -11.251 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.112 10.300 -11.789 1.00 0.00 H new ATOM 349 N PHE A 26 -3.495 11.160 -8.551 1.00 0.00 N ATOM 350 CA PHE A 26 -3.237 12.146 -7.508 1.00 0.00 C ATOM 351 C PHE A 26 -2.101 13.081 -7.911 1.00 0.00 C ATOM 352 O PHE A 26 -1.243 12.723 -8.720 1.00 0.00 O ATOM 353 CB PHE A 26 -2.894 11.446 -6.191 1.00 0.00 C ATOM 354 CG PHE A 26 -2.603 12.399 -5.065 1.00 0.00 C ATOM 355 CD1 PHE A 26 -3.636 12.975 -4.344 1.00 0.00 C ATOM 356 CD2 PHE A 26 -1.297 12.715 -4.728 1.00 0.00 C ATOM 357 CE1 PHE A 26 -3.372 13.851 -3.308 1.00 0.00 C ATOM 358 CE2 PHE A 26 -1.027 13.590 -3.693 1.00 0.00 C ATOM 359 CZ PHE A 26 -2.066 14.158 -2.982 1.00 0.00 C ATOM 0 H PHE A 26 -2.936 10.310 -8.476 1.00 0.00 H new ATOM 0 HA PHE A 26 -4.141 12.740 -7.372 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -3.724 10.800 -5.905 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -2.028 10.803 -6.345 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.659 12.737 -4.594 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.481 12.273 -5.280 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.186 14.295 -2.754 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.005 13.829 -3.440 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.857 14.841 -2.172 1.00 0.00 H new ATOM 369 N LYS A 27 -2.101 14.282 -7.343 1.00 0.00 N ATOM 370 CA LYS A 27 -1.071 15.270 -7.642 1.00 0.00 C ATOM 371 C LYS A 27 -0.237 15.578 -6.402 1.00 0.00 C ATOM 372 O LYS A 27 -0.758 16.060 -5.396 1.00 0.00 O ATOM 373 CB LYS A 27 -1.708 16.557 -8.173 1.00 0.00 C ATOM 374 CG LYS A 27 -0.726 17.706 -8.320 1.00 0.00 C ATOM 375 CD LYS A 27 -1.434 19.051 -8.287 1.00 0.00 C ATOM 376 CE LYS A 27 -0.449 20.193 -8.089 1.00 0.00 C ATOM 377 NZ LYS A 27 0.068 20.710 -9.386 1.00 0.00 N ATOM 0 H LYS A 27 -2.803 14.595 -6.673 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.415 14.854 -8.407 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.164 16.354 -9.142 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.510 16.860 -7.500 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.011 17.661 -7.518 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.182 17.603 -9.259 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.982 19.198 -9.218 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.168 19.058 -7.481 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.935 21.002 -7.544 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.385 19.851 -7.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.736 21.487 -9.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.554 19.945 -9.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.725 21.060 -9.961 1.00 0.00 H new ATOM 391 N GLY A 28 1.060 15.299 -6.482 1.00 0.00 N ATOM 392 CA GLY A 28 1.944 15.555 -5.360 1.00 0.00 C ATOM 393 C GLY A 28 3.326 14.967 -5.566 1.00 0.00 C ATOM 394 O GLY A 28 3.484 13.966 -6.266 1.00 0.00 O ATOM 0 H GLY A 28 1.514 14.900 -7.304 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.029 16.631 -5.206 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.506 15.137 -4.453 1.00 0.00 H new ATOM 398 N ASP A 29 4.329 15.589 -4.956 1.00 0.00 N ATOM 399 CA ASP A 29 5.705 15.122 -5.076 1.00 0.00 C ATOM 400 C ASP A 29 6.335 14.927 -3.700 1.00 0.00 C ATOM 401 O ASP A 29 7.171 14.043 -3.507 1.00 0.00 O ATOM 402 CB ASP A 29 6.534 16.113 -5.893 1.00 0.00 C ATOM 403 CG ASP A 29 7.748 15.466 -6.530 1.00 0.00 C ATOM 404 OD1 ASP A 29 7.567 14.541 -7.351 1.00 0.00 O ATOM 405 OD2 ASP A 29 8.880 15.884 -6.209 1.00 0.00 O ATOM 0 H ASP A 29 4.215 16.418 -4.373 1.00 0.00 H new ATOM 0 HA ASP A 29 5.692 14.161 -5.590 1.00 0.00 H new ATOM 0 HB2 ASP A 29 5.909 16.550 -6.671 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.858 16.930 -5.248 1.00 0.00 H new ATOM 410 N LEU A 30 5.928 15.756 -2.747 1.00 0.00 N ATOM 411 CA LEU A 30 6.453 15.677 -1.388 1.00 0.00 C ATOM 412 C LEU A 30 6.481 14.233 -0.899 1.00 0.00 C ATOM 413 O LEU A 30 5.963 13.334 -1.560 1.00 0.00 O ATOM 414 CB LEU A 30 5.607 16.531 -0.442 1.00 0.00 C ATOM 415 CG LEU A 30 5.437 17.999 -0.835 1.00 0.00 C ATOM 416 CD1 LEU A 30 4.500 18.706 0.133 1.00 0.00 C ATOM 417 CD2 LEU A 30 6.787 18.699 -0.878 1.00 0.00 C ATOM 0 H LEU A 30 5.236 16.491 -2.889 1.00 0.00 H new ATOM 0 HA LEU A 30 7.474 16.059 -1.397 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.618 16.080 -0.364 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.055 16.491 0.551 1.00 0.00 H new ATOM 0 HG LEU A 30 4.996 18.040 -1.831 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.391 19.749 -0.163 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.524 18.220 0.115 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.912 18.655 1.141 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.647 19.743 -1.159 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.255 18.648 0.105 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.428 18.209 -1.611 1.00 0.00 H new ATOM 429 N GLU A 31 7.086 14.019 0.265 1.00 0.00 N ATOM 430 CA GLU A 31 7.180 12.683 0.843 1.00 0.00 C ATOM 431 C GLU A 31 5.796 12.140 1.184 1.00 0.00 C ATOM 432 O GLU A 31 5.482 10.985 0.896 1.00 0.00 O ATOM 433 CB GLU A 31 8.055 12.706 2.098 1.00 0.00 C ATOM 434 CG GLU A 31 7.906 13.975 2.920 1.00 0.00 C ATOM 435 CD GLU A 31 8.505 13.845 4.307 1.00 0.00 C ATOM 436 OE1 GLU A 31 9.748 13.775 4.411 1.00 0.00 O ATOM 437 OE2 GLU A 31 7.733 13.814 5.288 1.00 0.00 O ATOM 0 H GLU A 31 7.518 14.753 0.826 1.00 0.00 H new ATOM 0 HA GLU A 31 7.637 12.026 0.103 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.804 11.848 2.721 1.00 0.00 H new ATOM 0 HB3 GLU A 31 9.099 12.593 1.805 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.387 14.801 2.396 1.00 0.00 H new ATOM 0 HG3 GLU A 31 6.849 14.225 3.007 1.00 0.00 H new ATOM 444 N VAL A 32 4.972 12.981 1.801 1.00 0.00 N ATOM 445 CA VAL A 32 3.621 12.587 2.182 1.00 0.00 C ATOM 446 C VAL A 32 2.632 12.850 1.052 1.00 0.00 C ATOM 447 O VAL A 32 1.497 12.375 1.084 1.00 0.00 O ATOM 448 CB VAL A 32 3.152 13.336 3.443 1.00 0.00 C ATOM 449 CG1 VAL A 32 3.865 12.803 4.677 1.00 0.00 C ATOM 450 CG2 VAL A 32 3.382 14.832 3.290 1.00 0.00 C ATOM 0 H VAL A 32 5.217 13.940 2.048 1.00 0.00 H new ATOM 0 HA VAL A 32 3.652 11.518 2.393 1.00 0.00 H new ATOM 0 HB VAL A 32 2.083 13.166 3.569 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.521 13.344 5.558 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.645 11.742 4.794 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.940 12.941 4.564 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.045 15.346 4.190 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.444 15.023 3.139 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.822 15.200 2.431 1.00 0.00 H new ATOM 460 N GLU A 33 3.073 13.608 0.052 1.00 0.00 N ATOM 461 CA GLU A 33 2.226 13.934 -1.089 1.00 0.00 C ATOM 462 C GLU A 33 2.514 13.003 -2.264 1.00 0.00 C ATOM 463 O GLU A 33 2.354 13.382 -3.425 1.00 0.00 O ATOM 464 CB GLU A 33 2.439 15.389 -1.512 1.00 0.00 C ATOM 465 CG GLU A 33 2.237 16.386 -0.384 1.00 0.00 C ATOM 466 CD GLU A 33 0.772 16.620 -0.068 1.00 0.00 C ATOM 467 OE1 GLU A 33 -0.027 16.747 -1.019 1.00 0.00 O ATOM 468 OE2 GLU A 33 0.425 16.676 1.131 1.00 0.00 O ATOM 0 H GLU A 33 4.011 14.007 0.009 1.00 0.00 H new ATOM 0 HA GLU A 33 1.187 13.800 -0.788 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.449 15.500 -1.907 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.751 15.627 -2.324 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.745 16.025 0.510 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.703 17.334 -0.654 1.00 0.00 H new ATOM 475 N LEU A 34 2.941 11.784 -1.954 1.00 0.00 N ATOM 476 CA LEU A 34 3.252 10.798 -2.983 1.00 0.00 C ATOM 477 C LEU A 34 2.158 10.754 -4.044 1.00 0.00 C ATOM 478 O LEU A 34 0.979 10.937 -3.743 1.00 0.00 O ATOM 479 CB LEU A 34 3.426 9.413 -2.356 1.00 0.00 C ATOM 480 CG LEU A 34 3.426 8.232 -3.326 1.00 0.00 C ATOM 481 CD1 LEU A 34 4.776 8.109 -4.016 1.00 0.00 C ATOM 482 CD2 LEU A 34 3.079 6.942 -2.596 1.00 0.00 C ATOM 0 H LEU A 34 3.080 11.455 -0.999 1.00 0.00 H new ATOM 0 HA LEU A 34 4.186 11.093 -3.462 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.365 9.402 -1.802 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.626 9.262 -1.631 1.00 0.00 H new ATOM 0 HG LEU A 34 2.666 8.411 -4.087 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.758 7.263 -4.703 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.985 9.023 -4.572 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.554 7.953 -3.269 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.084 6.112 -3.302 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.815 6.757 -1.814 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.089 7.032 -2.149 1.00 0.00 H new ATOM 494 N SER A 35 2.555 10.506 -5.288 1.00 0.00 N ATOM 495 CA SER A 35 1.609 10.438 -6.395 1.00 0.00 C ATOM 496 C SER A 35 1.624 9.056 -7.040 1.00 0.00 C ATOM 497 O SER A 35 2.490 8.231 -6.748 1.00 0.00 O ATOM 498 CB SER A 35 1.937 11.506 -7.441 1.00 0.00 C ATOM 499 OG SER A 35 1.334 12.744 -7.112 1.00 0.00 O ATOM 0 H SER A 35 3.527 10.349 -5.555 1.00 0.00 H new ATOM 0 HA SER A 35 0.611 10.623 -5.998 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.018 11.631 -7.511 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.590 11.178 -8.421 1.00 0.00 H new ATOM 0 HG SER A 35 1.893 13.218 -6.461 1.00 0.00 H new ATOM 505 N PHE A 36 0.659 8.810 -7.920 1.00 0.00 N ATOM 506 CA PHE A 36 0.560 7.528 -8.608 1.00 0.00 C ATOM 507 C PHE A 36 -0.358 7.631 -9.822 1.00 0.00 C ATOM 508 O PHE A 36 -1.297 8.427 -9.837 1.00 0.00 O ATOM 509 CB PHE A 36 0.041 6.451 -7.651 1.00 0.00 C ATOM 510 CG PHE A 36 -1.110 6.909 -6.801 1.00 0.00 C ATOM 511 CD1 PHE A 36 -2.372 7.071 -7.350 1.00 0.00 C ATOM 512 CD2 PHE A 36 -0.930 7.179 -5.455 1.00 0.00 C ATOM 513 CE1 PHE A 36 -3.434 7.492 -6.571 1.00 0.00 C ATOM 514 CE2 PHE A 36 -1.987 7.600 -4.670 1.00 0.00 C ATOM 515 CZ PHE A 36 -3.240 7.758 -5.230 1.00 0.00 C ATOM 0 H PHE A 36 -0.066 9.482 -8.174 1.00 0.00 H new ATOM 0 HA PHE A 36 1.556 7.250 -8.952 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.269 5.581 -8.230 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.856 6.129 -7.002 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.528 6.866 -8.399 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.048 7.059 -5.013 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.413 7.613 -7.010 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.834 7.805 -3.621 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.067 8.089 -4.620 1.00 0.00 H new ATOM 525 N ARG A 37 -0.078 6.820 -10.838 1.00 0.00 N ATOM 526 CA ARG A 37 -0.876 6.821 -12.058 1.00 0.00 C ATOM 527 C ARG A 37 -1.991 5.783 -11.979 1.00 0.00 C ATOM 528 O ARG A 37 -1.741 4.606 -11.715 1.00 0.00 O ATOM 529 CB ARG A 37 0.010 6.543 -13.273 1.00 0.00 C ATOM 530 CG ARG A 37 0.880 7.722 -13.676 1.00 0.00 C ATOM 531 CD ARG A 37 1.441 7.548 -15.079 1.00 0.00 C ATOM 532 NE ARG A 37 2.720 6.845 -15.075 1.00 0.00 N ATOM 533 CZ ARG A 37 2.831 5.521 -15.044 1.00 0.00 C ATOM 534 NH1 ARG A 37 1.744 4.762 -15.015 1.00 0.00 N ATOM 535 NH2 ARG A 37 4.030 4.954 -15.041 1.00 0.00 N ATOM 0 H ARG A 37 0.695 6.155 -10.840 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.328 7.807 -12.166 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.650 5.687 -13.057 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.622 6.264 -14.116 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.295 8.640 -13.629 1.00 0.00 H new ATOM 0 HG3 ARG A 37 1.700 7.830 -12.966 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.726 6.996 -15.689 1.00 0.00 H new ATOM 0 HD3 ARG A 37 1.567 8.526 -15.543 1.00 0.00 H new ATOM 0 HE ARG A 37 3.575 7.400 -15.097 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.820 5.194 -15.016 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.832 3.746 -14.991 1.00 0.00 H new ATOM 0 HH21 ARG A 37 4.869 5.534 -15.062 1.00 0.00 H new ATOM 0 HH22 ARG A 37 4.113 3.938 -15.017 1.00 0.00 H new ATOM 549 N LYS A 38 -3.222 6.225 -12.209 1.00 0.00 N ATOM 550 CA LYS A 38 -4.376 5.335 -12.164 1.00 0.00 C ATOM 551 C LYS A 38 -4.058 3.999 -12.828 1.00 0.00 C ATOM 552 O LYS A 38 -3.448 3.954 -13.895 1.00 0.00 O ATOM 553 CB LYS A 38 -5.576 5.987 -12.856 1.00 0.00 C ATOM 554 CG LYS A 38 -6.770 5.060 -13.006 1.00 0.00 C ATOM 555 CD LYS A 38 -7.778 5.606 -14.003 1.00 0.00 C ATOM 556 CE LYS A 38 -8.997 4.704 -14.113 1.00 0.00 C ATOM 557 NZ LYS A 38 -9.864 5.081 -15.264 1.00 0.00 N ATOM 0 H LYS A 38 -3.447 7.195 -12.429 1.00 0.00 H new ATOM 0 HA LYS A 38 -4.622 5.152 -11.118 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -5.879 6.866 -12.288 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -5.271 6.335 -13.843 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.430 4.077 -13.332 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.251 4.925 -12.037 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -8.089 6.605 -13.697 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -7.307 5.704 -14.981 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -8.674 3.669 -14.225 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -9.574 4.759 -13.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.684 4.443 -15.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -10.193 6.060 -15.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -9.321 5.004 -16.148 1.00 0.00 H new ATOM 571 N GLY A 39 -4.480 2.911 -12.190 1.00 0.00 N ATOM 572 CA GLY A 39 -4.231 1.589 -12.735 1.00 0.00 C ATOM 573 C GLY A 39 -3.032 0.915 -12.097 1.00 0.00 C ATOM 574 O GLY A 39 -3.036 -0.297 -11.881 1.00 0.00 O ATOM 0 H GLY A 39 -4.989 2.922 -11.306 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.114 0.967 -12.589 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.071 1.667 -13.810 1.00 0.00 H new ATOM 578 N GLU A 40 -2.003 1.702 -11.797 1.00 0.00 N ATOM 579 CA GLU A 40 -0.792 1.171 -11.183 1.00 0.00 C ATOM 580 C GLU A 40 -1.111 0.467 -9.868 1.00 0.00 C ATOM 581 O GLU A 40 -2.166 0.688 -9.273 1.00 0.00 O ATOM 582 CB GLU A 40 0.218 2.296 -10.940 1.00 0.00 C ATOM 583 CG GLU A 40 0.989 2.702 -12.185 1.00 0.00 C ATOM 584 CD GLU A 40 2.254 1.890 -12.377 1.00 0.00 C ATOM 585 OE1 GLU A 40 2.326 0.767 -11.834 1.00 0.00 O ATOM 586 OE2 GLU A 40 3.172 2.374 -13.070 1.00 0.00 O ATOM 0 H GLU A 40 -1.984 2.707 -11.969 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.358 0.443 -11.868 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.308 3.167 -10.549 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.924 1.979 -10.173 1.00 0.00 H new ATOM 0 HG2 GLU A 40 0.349 2.583 -13.059 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.246 3.759 -12.120 1.00 0.00 H new ATOM 593 N HIS A 41 -0.193 -0.384 -9.422 1.00 0.00 N ATOM 594 CA HIS A 41 -0.375 -1.122 -8.177 1.00 0.00 C ATOM 595 C HIS A 41 0.558 -0.597 -7.091 1.00 0.00 C ATOM 596 O HIS A 41 1.739 -0.353 -7.339 1.00 0.00 O ATOM 597 CB HIS A 41 -0.126 -2.614 -8.402 1.00 0.00 C ATOM 598 CG HIS A 41 -1.270 -3.319 -9.064 1.00 0.00 C ATOM 599 ND1 HIS A 41 -1.660 -4.598 -8.730 1.00 0.00 N ATOM 600 CD2 HIS A 41 -2.110 -2.915 -10.046 1.00 0.00 C ATOM 601 CE1 HIS A 41 -2.690 -4.951 -9.478 1.00 0.00 C ATOM 602 NE2 HIS A 41 -2.984 -3.947 -10.284 1.00 0.00 N ATOM 0 H HIS A 41 0.684 -0.580 -9.904 1.00 0.00 H new ATOM 0 HA HIS A 41 -1.404 -0.979 -7.847 1.00 0.00 H new ATOM 0 HB2 HIS A 41 0.768 -2.737 -9.013 1.00 0.00 H new ATOM 0 HB3 HIS A 41 0.076 -3.089 -7.442 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -2.095 -1.959 -10.549 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -3.204 -5.900 -9.437 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -3.738 -3.939 -10.971 1.00 0.00 H new ATOM 611 N ILE A 42 0.021 -0.425 -5.888 1.00 0.00 N ATOM 612 CA ILE A 42 0.807 0.072 -4.765 1.00 0.00 C ATOM 613 C ILE A 42 0.804 -0.923 -3.609 1.00 0.00 C ATOM 614 O ILE A 42 -0.245 -1.444 -3.228 1.00 0.00 O ATOM 615 CB ILE A 42 0.276 1.427 -4.262 1.00 0.00 C ATOM 616 CG1 ILE A 42 0.261 2.449 -5.401 1.00 0.00 C ATOM 617 CG2 ILE A 42 1.124 1.930 -3.103 1.00 0.00 C ATOM 618 CD1 ILE A 42 -0.802 3.513 -5.244 1.00 0.00 C ATOM 0 H ILE A 42 -0.955 -0.622 -5.666 1.00 0.00 H new ATOM 0 HA ILE A 42 1.827 0.202 -5.127 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.746 1.291 -3.908 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.238 2.929 -5.461 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.104 1.927 -6.345 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.737 2.889 -2.758 1.00 0.00 H new ATOM 0 HG22 ILE A 42 1.088 1.209 -2.286 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.155 2.053 -3.433 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.754 4.202 -6.087 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.785 3.043 -5.215 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.634 4.061 -4.317 1.00 0.00 H new ATOM 630 N CYS A 43 1.983 -1.182 -3.056 1.00 0.00 N ATOM 631 CA CYS A 43 2.118 -2.114 -1.943 1.00 0.00 C ATOM 632 C CYS A 43 1.933 -1.398 -0.609 1.00 0.00 C ATOM 633 O CYS A 43 2.842 -0.727 -0.120 1.00 0.00 O ATOM 634 CB CYS A 43 3.486 -2.796 -1.983 1.00 0.00 C ATOM 635 SG CYS A 43 3.499 -4.468 -1.293 1.00 0.00 S ATOM 0 H CYS A 43 2.860 -0.759 -3.360 1.00 0.00 H new ATOM 0 HA CYS A 43 1.340 -2.871 -2.040 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.829 -2.839 -3.017 1.00 0.00 H new ATOM 0 HB3 CYS A 43 4.202 -2.183 -1.435 1.00 0.00 H new ATOM 0 HG CYS A 43 4.699 -4.961 -1.374 1.00 0.00 H new ATOM 641 N LEU A 44 0.750 -1.547 -0.024 1.00 0.00 N ATOM 642 CA LEU A 44 0.442 -0.913 1.254 1.00 0.00 C ATOM 643 C LEU A 44 1.290 -1.508 2.375 1.00 0.00 C ATOM 644 O LEU A 44 1.066 -2.643 2.799 1.00 0.00 O ATOM 645 CB LEU A 44 -1.043 -1.073 1.582 1.00 0.00 C ATOM 646 CG LEU A 44 -2.020 -0.693 0.469 1.00 0.00 C ATOM 647 CD1 LEU A 44 -3.433 -1.128 0.828 1.00 0.00 C ATOM 648 CD2 LEU A 44 -1.973 0.803 0.203 1.00 0.00 C ATOM 0 H LEU A 44 -0.012 -2.101 -0.414 1.00 0.00 H new ATOM 0 HA LEU A 44 0.676 0.148 1.170 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.224 -2.112 1.858 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.268 -0.466 2.459 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.721 -1.212 -0.442 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.115 -0.849 0.024 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.457 -2.209 0.966 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.741 -0.638 1.751 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.675 1.053 -0.592 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.245 1.343 1.110 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -0.965 1.087 -0.100 1.00 0.00 H new ATOM 660 N ILE A 45 2.260 -0.736 2.850 1.00 0.00 N ATOM 661 CA ILE A 45 3.137 -1.186 3.923 1.00 0.00 C ATOM 662 C ILE A 45 2.442 -1.095 5.277 1.00 0.00 C ATOM 663 O ILE A 45 2.077 -2.111 5.869 1.00 0.00 O ATOM 664 CB ILE A 45 4.438 -0.364 3.971 1.00 0.00 C ATOM 665 CG1 ILE A 45 5.233 -0.549 2.676 1.00 0.00 C ATOM 666 CG2 ILE A 45 5.277 -0.765 5.174 1.00 0.00 C ATOM 667 CD1 ILE A 45 6.290 0.509 2.458 1.00 0.00 C ATOM 0 H ILE A 45 2.459 0.204 2.509 1.00 0.00 H new ATOM 0 HA ILE A 45 3.382 -2.227 3.712 1.00 0.00 H new ATOM 0 HB ILE A 45 4.178 0.690 4.070 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.709 -1.529 2.689 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.543 -0.541 1.832 1.00 0.00 H new ATOM 0 HG21 ILE A 45 6.193 -0.174 5.192 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.711 -0.586 6.088 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.529 -1.823 5.105 1.00 0.00 H new ATOM 0 HD11 ILE A 45 6.813 0.314 1.522 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.818 1.491 2.412 1.00 0.00 H new ATOM 0 HD13 ILE A 45 7.002 0.487 3.283 1.00 0.00 H new ATOM 679 N ARG A 46 2.259 0.129 5.761 1.00 0.00 N ATOM 680 CA ARG A 46 1.607 0.354 7.045 1.00 0.00 C ATOM 681 C ARG A 46 0.457 1.347 6.904 1.00 0.00 C ATOM 682 O ARG A 46 0.675 2.536 6.667 1.00 0.00 O ATOM 683 CB ARG A 46 2.617 0.870 8.071 1.00 0.00 C ATOM 684 CG ARG A 46 1.993 1.240 9.407 1.00 0.00 C ATOM 685 CD ARG A 46 2.869 2.213 10.181 1.00 0.00 C ATOM 686 NE ARG A 46 2.712 2.063 11.625 1.00 0.00 N ATOM 687 CZ ARG A 46 3.542 2.597 12.514 1.00 0.00 C ATOM 688 NH1 ARG A 46 4.581 3.312 12.109 1.00 0.00 N ATOM 689 NH2 ARG A 46 3.332 2.415 13.812 1.00 0.00 N ATOM 0 H ARG A 46 2.553 0.981 5.283 1.00 0.00 H new ATOM 0 HA ARG A 46 1.203 -0.598 7.390 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.378 0.107 8.234 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.124 1.744 7.662 1.00 0.00 H new ATOM 0 HG2 ARG A 46 1.012 1.685 9.241 1.00 0.00 H new ATOM 0 HG3 ARG A 46 1.838 0.338 9.999 1.00 0.00 H new ATOM 0 HD2 ARG A 46 3.913 2.053 9.912 1.00 0.00 H new ATOM 0 HD3 ARG A 46 2.618 3.234 9.893 1.00 0.00 H new ATOM 0 HE ARG A 46 1.922 1.518 11.970 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.745 3.454 11.112 1.00 0.00 H new ATOM 0 HH12 ARG A 46 5.217 3.721 12.794 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.533 1.865 14.127 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.970 2.825 14.494 1.00 0.00 H new ATOM 703 N LYS A 47 -0.767 0.853 7.051 1.00 0.00 N ATOM 704 CA LYS A 47 -1.952 1.695 6.941 1.00 0.00 C ATOM 705 C LYS A 47 -1.954 2.774 8.018 1.00 0.00 C ATOM 706 O LYS A 47 -2.153 2.486 9.199 1.00 0.00 O ATOM 707 CB LYS A 47 -3.220 0.845 7.053 1.00 0.00 C ATOM 708 CG LYS A 47 -4.503 1.655 6.985 1.00 0.00 C ATOM 709 CD LYS A 47 -5.706 0.829 7.408 1.00 0.00 C ATOM 710 CE LYS A 47 -6.960 1.684 7.512 1.00 0.00 C ATOM 711 NZ LYS A 47 -8.186 0.853 7.672 1.00 0.00 N ATOM 0 H LYS A 47 -0.965 -0.128 7.247 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.933 2.180 5.965 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.224 0.106 6.252 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.197 0.295 7.994 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.417 2.530 7.629 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.650 2.020 5.969 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.870 0.027 6.688 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.505 0.357 8.370 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.868 2.362 8.360 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.054 2.301 6.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.019 1.472 7.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.288 0.223 6.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.108 0.282 8.538 1.00 0.00 H new ATOM 725 N VAL A 48 -1.734 4.018 7.605 1.00 0.00 N ATOM 726 CA VAL A 48 -1.712 5.141 8.535 1.00 0.00 C ATOM 727 C VAL A 48 -3.096 5.392 9.125 1.00 0.00 C ATOM 728 O VAL A 48 -3.253 5.500 10.340 1.00 0.00 O ATOM 729 CB VAL A 48 -1.218 6.428 7.849 1.00 0.00 C ATOM 730 CG1 VAL A 48 -0.775 7.449 8.886 1.00 0.00 C ATOM 731 CG2 VAL A 48 -0.088 6.115 6.881 1.00 0.00 C ATOM 0 H VAL A 48 -1.568 4.274 6.632 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.021 4.876 9.335 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.044 6.857 7.281 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.429 8.352 8.383 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.615 7.695 9.536 1.00 0.00 H new ATOM 0 HG13 VAL A 48 0.037 7.033 9.483 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.249 7.036 6.405 1.00 0.00 H new ATOM 0 HG22 VAL A 48 0.742 5.663 7.424 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.443 5.422 6.119 1.00 0.00 H new ATOM 741 N ASN A 49 -4.097 5.482 8.255 1.00 0.00 N ATOM 742 CA ASN A 49 -5.468 5.721 8.689 1.00 0.00 C ATOM 743 C ASN A 49 -6.451 5.464 7.552 1.00 0.00 C ATOM 744 O ASN A 49 -6.070 5.441 6.383 1.00 0.00 O ATOM 745 CB ASN A 49 -5.622 7.156 9.198 1.00 0.00 C ATOM 746 CG ASN A 49 -4.745 8.134 8.440 1.00 0.00 C ATOM 747 OD1 ASN A 49 -5.206 8.819 7.527 1.00 0.00 O ATOM 748 ND2 ASN A 49 -3.474 8.204 8.818 1.00 0.00 N ATOM 0 H ASN A 49 -3.984 5.393 7.245 1.00 0.00 H new ATOM 0 HA ASN A 49 -5.691 5.029 9.501 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -6.665 7.461 9.108 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -5.370 7.192 10.258 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -2.836 8.845 8.346 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -3.136 7.617 9.580 1.00 0.00 H new ATOM 755 N GLU A 50 -7.719 5.271 7.905 1.00 0.00 N ATOM 756 CA GLU A 50 -8.757 5.016 6.913 1.00 0.00 C ATOM 757 C GLU A 50 -8.861 6.173 5.923 1.00 0.00 C ATOM 758 O GLU A 50 -9.528 6.067 4.896 1.00 0.00 O ATOM 759 CB GLU A 50 -10.106 4.795 7.600 1.00 0.00 C ATOM 760 CG GLU A 50 -10.293 5.628 8.857 1.00 0.00 C ATOM 761 CD GLU A 50 -9.806 4.917 10.105 1.00 0.00 C ATOM 762 OE1 GLU A 50 -10.320 3.817 10.401 1.00 0.00 O ATOM 763 OE2 GLU A 50 -8.911 5.460 10.785 1.00 0.00 O ATOM 0 H GLU A 50 -8.051 5.286 8.869 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.485 4.115 6.364 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.905 5.030 6.897 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.206 3.740 7.855 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -9.756 6.570 8.747 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -11.349 5.874 8.972 1.00 0.00 H new ATOM 770 N ASN A 51 -8.196 7.279 6.243 1.00 0.00 N ATOM 771 CA ASN A 51 -8.214 8.457 5.384 1.00 0.00 C ATOM 772 C ASN A 51 -6.954 8.522 4.524 1.00 0.00 C ATOM 773 O ASN A 51 -7.017 8.849 3.339 1.00 0.00 O ATOM 774 CB ASN A 51 -8.335 9.728 6.228 1.00 0.00 C ATOM 775 CG ASN A 51 -9.190 9.522 7.464 1.00 0.00 C ATOM 776 OD1 ASN A 51 -8.873 10.024 8.543 1.00 0.00 O ATOM 777 ND2 ASN A 51 -10.280 8.779 7.311 1.00 0.00 N ATOM 0 H ASN A 51 -7.638 7.384 7.091 1.00 0.00 H new ATOM 0 HA ASN A 51 -9.079 8.383 4.725 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -7.340 10.058 6.528 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -8.765 10.525 5.621 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -10.894 8.604 8.107 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -10.503 8.383 6.398 1.00 0.00 H new ATOM 784 N TRP A 52 -5.815 8.208 5.129 1.00 0.00 N ATOM 785 CA TRP A 52 -4.542 8.231 4.418 1.00 0.00 C ATOM 786 C TRP A 52 -3.888 6.854 4.429 1.00 0.00 C ATOM 787 O TRP A 52 -3.771 6.219 5.478 1.00 0.00 O ATOM 788 CB TRP A 52 -3.602 9.260 5.048 1.00 0.00 C ATOM 789 CG TRP A 52 -4.044 10.677 4.838 1.00 0.00 C ATOM 790 CD1 TRP A 52 -4.998 11.350 5.547 1.00 0.00 C ATOM 791 CD2 TRP A 52 -3.554 11.591 3.851 1.00 0.00 C ATOM 792 NE1 TRP A 52 -5.130 12.629 5.061 1.00 0.00 N ATOM 793 CE2 TRP A 52 -4.254 12.801 4.021 1.00 0.00 C ATOM 794 CE3 TRP A 52 -2.591 11.506 2.843 1.00 0.00 C ATOM 795 CZ2 TRP A 52 -4.020 13.915 3.219 1.00 0.00 C ATOM 796 CZ3 TRP A 52 -2.360 12.611 2.047 1.00 0.00 C ATOM 797 CH2 TRP A 52 -3.071 13.803 2.239 1.00 0.00 C ATOM 0 H TRP A 52 -5.746 7.935 6.109 1.00 0.00 H new ATOM 0 HA TRP A 52 -4.737 8.512 3.383 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.527 9.065 6.118 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.603 9.133 4.630 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -5.565 10.938 6.369 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -5.775 13.335 5.416 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.037 10.592 2.689 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -4.568 14.834 3.365 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -1.619 12.555 1.263 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -2.866 14.650 1.601 1.00 0.00 H new ATOM 808 N TYR A 53 -3.464 6.396 3.256 1.00 0.00 N ATOM 809 CA TYR A 53 -2.824 5.092 3.132 1.00 0.00 C ATOM 810 C TYR A 53 -1.362 5.240 2.722 1.00 0.00 C ATOM 811 O TYR A 53 -1.032 6.021 1.830 1.00 0.00 O ATOM 812 CB TYR A 53 -3.566 4.232 2.108 1.00 0.00 C ATOM 813 CG TYR A 53 -4.753 3.492 2.685 1.00 0.00 C ATOM 814 CD1 TYR A 53 -4.592 2.261 3.306 1.00 0.00 C ATOM 815 CD2 TYR A 53 -6.033 4.025 2.607 1.00 0.00 C ATOM 816 CE1 TYR A 53 -5.673 1.580 3.834 1.00 0.00 C ATOM 817 CE2 TYR A 53 -7.119 3.354 3.135 1.00 0.00 C ATOM 818 CZ TYR A 53 -6.935 2.131 3.746 1.00 0.00 C ATOM 819 OH TYR A 53 -8.013 1.458 4.271 1.00 0.00 O ATOM 0 H TYR A 53 -3.552 6.908 2.378 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.863 4.603 4.105 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -3.907 4.868 1.291 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.871 3.509 1.681 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -3.605 1.828 3.378 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -6.182 4.980 2.125 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -5.531 0.622 4.313 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -8.107 3.785 3.070 1.00 0.00 H new ATOM 0 HH TYR A 53 -8.828 1.983 4.127 1.00 0.00 H new ATOM 829 N GLU A 54 -0.490 4.483 3.381 1.00 0.00 N ATOM 830 CA GLU A 54 0.938 4.530 3.087 1.00 0.00 C ATOM 831 C GLU A 54 1.363 3.319 2.261 1.00 0.00 C ATOM 832 O GLU A 54 0.994 2.185 2.566 1.00 0.00 O ATOM 833 CB GLU A 54 1.747 4.585 4.384 1.00 0.00 C ATOM 834 CG GLU A 54 3.250 4.528 4.167 1.00 0.00 C ATOM 835 CD GLU A 54 4.033 4.775 5.441 1.00 0.00 C ATOM 836 OE1 GLU A 54 3.861 3.997 6.404 1.00 0.00 O ATOM 837 OE2 GLU A 54 4.818 5.745 5.477 1.00 0.00 O ATOM 0 H GLU A 54 -0.747 3.830 4.121 1.00 0.00 H new ATOM 0 HA GLU A 54 1.134 5.432 2.507 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.500 5.503 4.918 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.449 3.754 5.024 1.00 0.00 H new ATOM 0 HG2 GLU A 54 3.518 3.552 3.764 1.00 0.00 H new ATOM 0 HG3 GLU A 54 3.534 5.270 3.421 1.00 0.00 H new ATOM 844 N GLY A 55 2.141 3.569 1.213 1.00 0.00 N ATOM 845 CA GLY A 55 2.603 2.491 0.358 1.00 0.00 C ATOM 846 C GLY A 55 3.906 2.822 -0.341 1.00 0.00 C ATOM 847 O GLY A 55 4.689 3.640 0.145 1.00 0.00 O ATOM 0 H GLY A 55 2.460 4.499 0.940 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.734 1.589 0.955 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.840 2.271 -0.388 1.00 0.00 H new ATOM 851 N ARG A 56 4.141 2.188 -1.484 1.00 0.00 N ATOM 852 CA ARG A 56 5.360 2.418 -2.250 1.00 0.00 C ATOM 853 C ARG A 56 5.134 2.132 -3.731 1.00 0.00 C ATOM 854 O ARG A 56 4.264 1.340 -4.094 1.00 0.00 O ATOM 855 CB ARG A 56 6.496 1.541 -1.717 1.00 0.00 C ATOM 856 CG ARG A 56 6.409 0.092 -2.168 1.00 0.00 C ATOM 857 CD ARG A 56 7.709 -0.652 -1.906 1.00 0.00 C ATOM 858 NE ARG A 56 8.812 -0.126 -2.706 1.00 0.00 N ATOM 859 CZ ARG A 56 10.052 -0.597 -2.646 1.00 0.00 C ATOM 860 NH1 ARG A 56 10.347 -1.599 -1.829 1.00 0.00 N ATOM 861 NH2 ARG A 56 11.002 -0.065 -3.404 1.00 0.00 N ATOM 0 H ARG A 56 3.503 1.510 -1.901 1.00 0.00 H new ATOM 0 HA ARG A 56 5.637 3.466 -2.139 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.449 1.958 -2.043 1.00 0.00 H new ATOM 0 HB3 ARG A 56 6.489 1.575 -0.628 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.592 -0.405 -1.644 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.175 0.054 -3.232 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.962 -0.579 -0.848 1.00 0.00 H new ATOM 0 HD3 ARG A 56 7.572 -1.710 -2.129 1.00 0.00 H new ATOM 0 HE ARG A 56 8.619 0.645 -3.345 1.00 0.00 H new ATOM 0 HH11 ARG A 56 9.620 -2.011 -1.244 1.00 0.00 H new ATOM 0 HH12 ARG A 56 11.301 -1.958 -1.786 1.00 0.00 H new ATOM 0 HH21 ARG A 56 10.780 0.706 -4.033 1.00 0.00 H new ATOM 0 HH22 ARG A 56 11.954 -0.427 -3.357 1.00 0.00 H new ATOM 875 N ILE A 57 5.924 2.781 -4.581 1.00 0.00 N ATOM 876 CA ILE A 57 5.810 2.595 -6.023 1.00 0.00 C ATOM 877 C ILE A 57 7.037 1.886 -6.584 1.00 0.00 C ATOM 878 O ILE A 57 7.946 2.520 -7.119 1.00 0.00 O ATOM 879 CB ILE A 57 5.631 3.940 -6.751 1.00 0.00 C ATOM 880 CG1 ILE A 57 4.537 4.770 -6.075 1.00 0.00 C ATOM 881 CG2 ILE A 57 5.298 3.709 -8.217 1.00 0.00 C ATOM 882 CD1 ILE A 57 3.155 4.169 -6.207 1.00 0.00 C ATOM 0 H ILE A 57 6.649 3.440 -4.296 1.00 0.00 H new ATOM 0 HA ILE A 57 4.927 1.978 -6.193 1.00 0.00 H new ATOM 0 HB ILE A 57 6.568 4.494 -6.694 1.00 0.00 H new ATOM 0 HG12 ILE A 57 4.777 4.880 -5.017 1.00 0.00 H new ATOM 0 HG13 ILE A 57 4.532 5.771 -6.507 1.00 0.00 H new ATOM 0 HG21 ILE A 57 5.175 4.669 -8.718 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.108 3.154 -8.691 1.00 0.00 H new ATOM 0 HG23 ILE A 57 4.373 3.138 -8.294 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.430 4.810 -5.705 1.00 0.00 H new ATOM 0 HD12 ILE A 57 2.895 4.084 -7.262 1.00 0.00 H new ATOM 0 HD13 ILE A 57 3.143 3.180 -5.749 1.00 0.00 H new ATOM 894 N THR A 58 7.056 0.561 -6.461 1.00 0.00 N ATOM 895 CA THR A 58 8.171 -0.236 -6.956 1.00 0.00 C ATOM 896 C THR A 58 8.587 0.209 -8.353 1.00 0.00 C ATOM 897 O THR A 58 7.802 0.817 -9.081 1.00 0.00 O ATOM 898 CB THR A 58 7.818 -1.736 -6.991 1.00 0.00 C ATOM 899 OG1 THR A 58 8.893 -2.479 -7.573 1.00 0.00 O ATOM 900 CG2 THR A 58 6.542 -1.972 -7.785 1.00 0.00 C ATOM 0 H THR A 58 6.312 0.019 -6.023 1.00 0.00 H new ATOM 0 HA THR A 58 9.001 -0.082 -6.266 1.00 0.00 H new ATOM 0 HB THR A 58 7.658 -2.074 -5.967 1.00 0.00 H new ATOM 0 HG1 THR A 58 8.661 -3.431 -7.590 1.00 0.00 H new ATOM 0 HG21 THR A 58 6.312 -3.037 -7.796 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.719 -1.428 -7.321 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.679 -1.620 -8.807 1.00 0.00 H new ATOM 908 N GLY A 59 9.826 -0.101 -8.725 1.00 0.00 N ATOM 909 CA GLY A 59 10.324 0.275 -10.034 1.00 0.00 C ATOM 910 C GLY A 59 10.904 1.675 -10.055 1.00 0.00 C ATOM 911 O GLY A 59 11.911 1.928 -10.716 1.00 0.00 O ATOM 0 H GLY A 59 10.493 -0.606 -8.142 1.00 0.00 H new ATOM 0 HA2 GLY A 59 11.089 -0.436 -10.346 1.00 0.00 H new ATOM 0 HA3 GLY A 59 9.513 0.210 -10.760 1.00 0.00 H new ATOM 915 N THR A 60 10.268 2.589 -9.328 1.00 0.00 N ATOM 916 CA THR A 60 10.726 3.971 -9.268 1.00 0.00 C ATOM 917 C THR A 60 11.412 4.265 -7.940 1.00 0.00 C ATOM 918 O THR A 60 12.503 4.834 -7.907 1.00 0.00 O ATOM 919 CB THR A 60 9.558 4.958 -9.458 1.00 0.00 C ATOM 920 OG1 THR A 60 8.598 4.790 -8.409 1.00 0.00 O ATOM 921 CG2 THR A 60 8.886 4.747 -10.807 1.00 0.00 C ATOM 0 H THR A 60 9.434 2.396 -8.773 1.00 0.00 H new ATOM 0 HA THR A 60 11.441 4.103 -10.081 1.00 0.00 H new ATOM 0 HB THR A 60 9.958 5.971 -9.423 1.00 0.00 H new ATOM 0 HG1 THR A 60 8.517 3.838 -8.189 1.00 0.00 H new ATOM 0 HG21 THR A 60 8.065 5.455 -10.919 1.00 0.00 H new ATOM 0 HG22 THR A 60 9.612 4.905 -11.604 1.00 0.00 H new ATOM 0 HG23 THR A 60 8.499 3.730 -10.866 1.00 0.00 H new ATOM 929 N GLY A 61 10.767 3.873 -6.845 1.00 0.00 N ATOM 930 CA GLY A 61 11.333 4.103 -5.529 1.00 0.00 C ATOM 931 C GLY A 61 10.418 4.922 -4.639 1.00 0.00 C ATOM 932 O GLY A 61 10.394 4.737 -3.423 1.00 0.00 O ATOM 0 H GLY A 61 9.863 3.401 -6.846 1.00 0.00 H new ATOM 0 HA2 GLY A 61 11.536 3.144 -5.052 1.00 0.00 H new ATOM 0 HA3 GLY A 61 12.289 4.616 -5.633 1.00 0.00 H new ATOM 936 N ARG A 62 9.664 5.832 -5.247 1.00 0.00 N ATOM 937 CA ARG A 62 8.746 6.684 -4.503 1.00 0.00 C ATOM 938 C ARG A 62 8.059 5.901 -3.388 1.00 0.00 C ATOM 939 O ARG A 62 7.758 4.718 -3.544 1.00 0.00 O ATOM 940 CB ARG A 62 7.696 7.283 -5.442 1.00 0.00 C ATOM 941 CG ARG A 62 8.288 8.137 -6.552 1.00 0.00 C ATOM 942 CD ARG A 62 7.302 8.329 -7.692 1.00 0.00 C ATOM 943 NE ARG A 62 6.431 9.481 -7.476 1.00 0.00 N ATOM 944 CZ ARG A 62 6.840 10.740 -7.569 1.00 0.00 C ATOM 945 NH1 ARG A 62 8.102 11.010 -7.875 1.00 0.00 N ATOM 946 NH2 ARG A 62 5.988 11.734 -7.358 1.00 0.00 N ATOM 0 H ARG A 62 9.671 5.998 -6.253 1.00 0.00 H new ATOM 0 HA ARG A 62 9.324 7.491 -4.054 1.00 0.00 H new ATOM 0 HB2 ARG A 62 7.116 6.475 -5.887 1.00 0.00 H new ATOM 0 HB3 ARG A 62 7.003 7.889 -4.859 1.00 0.00 H new ATOM 0 HG2 ARG A 62 8.576 9.109 -6.151 1.00 0.00 H new ATOM 0 HG3 ARG A 62 9.196 7.667 -6.930 1.00 0.00 H new ATOM 0 HD2 ARG A 62 7.849 8.458 -8.626 1.00 0.00 H new ATOM 0 HD3 ARG A 62 6.694 7.431 -7.800 1.00 0.00 H new ATOM 0 HE ARG A 62 5.454 9.308 -7.240 1.00 0.00 H new ATOM 0 HH11 ARG A 62 8.761 10.249 -8.040 1.00 0.00 H new ATOM 0 HH12 ARG A 62 8.414 11.979 -7.946 1.00 0.00 H new ATOM 0 HH21 ARG A 62 5.016 11.532 -7.124 1.00 0.00 H new ATOM 0 HH22 ARG A 62 6.305 12.701 -7.430 1.00 0.00 H new ATOM 960 N GLN A 63 7.814 6.569 -2.266 1.00 0.00 N ATOM 961 CA GLN A 63 7.164 5.935 -1.126 1.00 0.00 C ATOM 962 C GLN A 63 6.654 6.980 -0.139 1.00 0.00 C ATOM 963 O GLN A 63 7.418 7.809 0.351 1.00 0.00 O ATOM 964 CB GLN A 63 8.134 4.983 -0.423 1.00 0.00 C ATOM 965 CG GLN A 63 7.544 4.311 0.806 1.00 0.00 C ATOM 966 CD GLN A 63 8.600 3.925 1.824 1.00 0.00 C ATOM 967 OE1 GLN A 63 9.784 3.822 1.498 1.00 0.00 O ATOM 968 NE2 GLN A 63 8.177 3.711 3.064 1.00 0.00 N ATOM 0 H GLN A 63 8.056 7.549 -2.122 1.00 0.00 H new ATOM 0 HA GLN A 63 6.312 5.366 -1.497 1.00 0.00 H new ATOM 0 HB2 GLN A 63 8.452 4.216 -1.129 1.00 0.00 H new ATOM 0 HB3 GLN A 63 9.026 5.537 -0.131 1.00 0.00 H new ATOM 0 HG2 GLN A 63 6.824 4.983 1.272 1.00 0.00 H new ATOM 0 HG3 GLN A 63 6.996 3.419 0.500 1.00 0.00 H new ATOM 0 HE21 GLN A 63 7.187 3.808 3.289 1.00 0.00 H new ATOM 0 HE22 GLN A 63 8.842 3.450 3.792 1.00 0.00 H new ATOM 977 N GLY A 64 5.357 6.932 0.149 1.00 0.00 N ATOM 978 CA GLY A 64 4.767 7.879 1.076 1.00 0.00 C ATOM 979 C GLY A 64 3.299 7.605 1.331 1.00 0.00 C ATOM 980 O GLY A 64 2.812 6.504 1.069 1.00 0.00 O ATOM 0 H GLY A 64 4.704 6.254 -0.244 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.309 7.843 2.021 1.00 0.00 H new ATOM 0 HA3 GLY A 64 4.881 8.888 0.681 1.00 0.00 H new ATOM 984 N ILE A 65 2.592 8.605 1.844 1.00 0.00 N ATOM 985 CA ILE A 65 1.169 8.465 2.135 1.00 0.00 C ATOM 986 C ILE A 65 0.320 9.131 1.057 1.00 0.00 C ATOM 987 O ILE A 65 0.824 9.904 0.243 1.00 0.00 O ATOM 988 CB ILE A 65 0.812 9.075 3.503 1.00 0.00 C ATOM 989 CG1 ILE A 65 1.027 10.589 3.483 1.00 0.00 C ATOM 990 CG2 ILE A 65 1.643 8.430 4.603 1.00 0.00 C ATOM 991 CD1 ILE A 65 0.353 11.310 4.630 1.00 0.00 C ATOM 0 H ILE A 65 2.980 9.522 2.067 1.00 0.00 H new ATOM 0 HA ILE A 65 0.954 7.397 2.155 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.241 8.880 3.708 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.097 10.796 3.512 1.00 0.00 H new ATOM 0 HG13 ILE A 65 0.651 10.989 2.542 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.380 8.871 5.564 1.00 0.00 H new ATOM 0 HG22 ILE A 65 1.444 7.359 4.629 1.00 0.00 H new ATOM 0 HG23 ILE A 65 2.702 8.597 4.405 1.00 0.00 H new ATOM 0 HD11 ILE A 65 0.548 12.380 4.552 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.722 11.133 4.590 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.747 10.937 5.576 1.00 0.00 H new ATOM 1003 N PHE A 66 -0.973 8.825 1.058 1.00 0.00 N ATOM 1004 CA PHE A 66 -1.894 9.394 0.082 1.00 0.00 C ATOM 1005 C PHE A 66 -3.340 9.250 0.550 1.00 0.00 C ATOM 1006 O PHE A 66 -3.667 8.414 1.391 1.00 0.00 O ATOM 1007 CB PHE A 66 -1.716 8.712 -1.276 1.00 0.00 C ATOM 1008 CG PHE A 66 -1.401 7.247 -1.174 1.00 0.00 C ATOM 1009 CD1 PHE A 66 -0.089 6.813 -1.077 1.00 0.00 C ATOM 1010 CD2 PHE A 66 -2.416 6.304 -1.177 1.00 0.00 C ATOM 1011 CE1 PHE A 66 0.205 5.465 -0.985 1.00 0.00 C ATOM 1012 CE2 PHE A 66 -2.128 4.956 -1.084 1.00 0.00 C ATOM 1013 CZ PHE A 66 -0.817 4.536 -0.987 1.00 0.00 C ATOM 0 H PHE A 66 -1.407 8.186 1.724 1.00 0.00 H new ATOM 0 HA PHE A 66 -1.667 10.455 -0.019 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -2.627 8.840 -1.860 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -0.915 9.211 -1.822 1.00 0.00 H new ATOM 0 HD1 PHE A 66 0.713 7.536 -1.073 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -3.444 6.626 -1.253 1.00 0.00 H new ATOM 0 HE1 PHE A 66 1.232 5.139 -0.912 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -2.929 4.231 -1.087 1.00 0.00 H new ATOM 0 HZ PHE A 66 -0.591 3.483 -0.913 1.00 0.00 H new ATOM 1023 N PRO A 67 -4.227 10.087 -0.008 1.00 0.00 N ATOM 1024 CA PRO A 67 -5.653 10.074 0.336 1.00 0.00 C ATOM 1025 C PRO A 67 -6.361 8.824 -0.176 1.00 0.00 C ATOM 1026 O PRO A 67 -6.162 8.410 -1.319 1.00 0.00 O ATOM 1027 CB PRO A 67 -6.197 11.322 -0.363 1.00 0.00 C ATOM 1028 CG PRO A 67 -5.261 11.561 -1.496 1.00 0.00 C ATOM 1029 CD PRO A 67 -3.909 11.110 -1.018 1.00 0.00 C ATOM 0 HA PRO A 67 -5.813 10.069 1.414 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -7.216 11.165 -0.718 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.224 12.175 0.315 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -5.568 11.003 -2.380 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -5.245 12.615 -1.774 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.312 10.699 -1.832 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.339 11.934 -0.589 1.00 0.00 H new ATOM 1037 N ALA A 68 -7.188 8.228 0.676 1.00 0.00 N ATOM 1038 CA ALA A 68 -7.929 7.027 0.307 1.00 0.00 C ATOM 1039 C ALA A 68 -9.038 7.349 -0.689 1.00 0.00 C ATOM 1040 O ALA A 68 -9.671 6.449 -1.240 1.00 0.00 O ATOM 1041 CB ALA A 68 -8.506 6.363 1.548 1.00 0.00 C ATOM 0 H ALA A 68 -7.362 8.556 1.626 1.00 0.00 H new ATOM 0 HA ALA A 68 -7.237 6.336 -0.174 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -9.057 5.468 1.259 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -7.696 6.088 2.224 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -9.179 7.056 2.052 1.00 0.00 H new ATOM 1047 N SER A 69 -9.270 8.638 -0.912 1.00 0.00 N ATOM 1048 CA SER A 69 -10.307 9.079 -1.838 1.00 0.00 C ATOM 1049 C SER A 69 -9.796 9.061 -3.276 1.00 0.00 C ATOM 1050 O SER A 69 -10.508 9.441 -4.205 1.00 0.00 O ATOM 1051 CB SER A 69 -10.782 10.487 -1.472 1.00 0.00 C ATOM 1052 OG SER A 69 -12.014 10.789 -2.101 1.00 0.00 O ATOM 0 H SER A 69 -8.754 9.396 -0.464 1.00 0.00 H new ATOM 0 HA SER A 69 -11.146 8.388 -1.760 1.00 0.00 H new ATOM 0 HB2 SER A 69 -10.893 10.567 -0.391 1.00 0.00 H new ATOM 0 HB3 SER A 69 -10.029 11.217 -1.770 1.00 0.00 H new ATOM 0 HG SER A 69 -12.002 10.454 -3.022 1.00 0.00 H new ATOM 1058 N TYR A 70 -8.556 8.615 -3.450 1.00 0.00 N ATOM 1059 CA TYR A 70 -7.947 8.548 -4.773 1.00 0.00 C ATOM 1060 C TYR A 70 -7.577 7.111 -5.131 1.00 0.00 C ATOM 1061 O TYR A 70 -7.481 6.757 -6.305 1.00 0.00 O ATOM 1062 CB TYR A 70 -6.703 9.435 -4.831 1.00 0.00 C ATOM 1063 CG TYR A 70 -7.008 10.913 -4.718 1.00 0.00 C ATOM 1064 CD1 TYR A 70 -7.537 11.446 -3.550 1.00 0.00 C ATOM 1065 CD2 TYR A 70 -6.764 11.774 -5.781 1.00 0.00 C ATOM 1066 CE1 TYR A 70 -7.818 12.794 -3.444 1.00 0.00 C ATOM 1067 CE2 TYR A 70 -7.040 13.125 -5.682 1.00 0.00 C ATOM 1068 CZ TYR A 70 -7.567 13.630 -4.512 1.00 0.00 C ATOM 1069 OH TYR A 70 -7.844 14.974 -4.410 1.00 0.00 O ATOM 0 H TYR A 70 -7.954 8.295 -2.692 1.00 0.00 H new ATOM 0 HA TYR A 70 -8.676 8.908 -5.498 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -6.025 9.150 -4.026 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -6.179 9.251 -5.769 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -7.732 10.795 -2.710 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -6.352 11.382 -6.699 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -8.232 13.192 -2.529 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -6.844 13.782 -6.517 1.00 0.00 H new ATOM 0 HH TYR A 70 -7.608 15.421 -5.250 1.00 0.00 H new ATOM 1079 N VAL A 71 -7.373 6.288 -4.108 1.00 0.00 N ATOM 1080 CA VAL A 71 -7.016 4.889 -4.312 1.00 0.00 C ATOM 1081 C VAL A 71 -8.035 3.961 -3.662 1.00 0.00 C ATOM 1082 O VAL A 71 -8.773 4.366 -2.763 1.00 0.00 O ATOM 1083 CB VAL A 71 -5.618 4.578 -3.743 1.00 0.00 C ATOM 1084 CG1 VAL A 71 -4.581 5.526 -4.325 1.00 0.00 C ATOM 1085 CG2 VAL A 71 -5.633 4.657 -2.223 1.00 0.00 C ATOM 0 H VAL A 71 -7.449 6.566 -3.129 1.00 0.00 H new ATOM 0 HA VAL A 71 -7.009 4.718 -5.388 1.00 0.00 H new ATOM 0 HB VAL A 71 -5.346 3.562 -4.029 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -3.600 5.291 -3.911 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -4.554 5.415 -5.409 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -4.845 6.553 -4.072 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -4.638 4.435 -1.837 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -5.926 5.660 -1.914 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -6.345 3.933 -1.828 1.00 0.00 H new ATOM 1095 N GLN A 72 -8.070 2.715 -4.121 1.00 0.00 N ATOM 1096 CA GLN A 72 -9.001 1.728 -3.584 1.00 0.00 C ATOM 1097 C GLN A 72 -8.252 0.526 -3.019 1.00 0.00 C ATOM 1098 O GLN A 72 -7.479 -0.124 -3.723 1.00 0.00 O ATOM 1099 CB GLN A 72 -9.977 1.272 -4.670 1.00 0.00 C ATOM 1100 CG GLN A 72 -10.874 0.124 -4.238 1.00 0.00 C ATOM 1101 CD GLN A 72 -11.472 -0.623 -5.413 1.00 0.00 C ATOM 1102 OE1 GLN A 72 -12.235 -0.060 -6.198 1.00 0.00 O ATOM 1103 NE2 GLN A 72 -11.128 -1.899 -5.541 1.00 0.00 N ATOM 0 H GLN A 72 -7.465 2.364 -4.863 1.00 0.00 H new ATOM 0 HA GLN A 72 -9.562 2.197 -2.776 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -10.599 2.117 -4.966 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -9.411 0.969 -5.551 1.00 0.00 H new ATOM 0 HG2 GLN A 72 -10.299 -0.571 -3.625 1.00 0.00 H new ATOM 0 HG3 GLN A 72 -11.678 0.512 -3.612 1.00 0.00 H new ATOM 0 HE21 GLN A 72 -10.492 -2.326 -4.867 1.00 0.00 H new ATOM 0 HE22 GLN A 72 -11.499 -2.452 -6.313 1.00 0.00 H new ATOM 1112 N VAL A 73 -8.487 0.234 -1.744 1.00 0.00 N ATOM 1113 CA VAL A 73 -7.836 -0.891 -1.084 1.00 0.00 C ATOM 1114 C VAL A 73 -8.732 -2.125 -1.091 1.00 0.00 C ATOM 1115 O VAL A 73 -9.877 -2.076 -0.644 1.00 0.00 O ATOM 1116 CB VAL A 73 -7.461 -0.550 0.370 1.00 0.00 C ATOM 1117 CG1 VAL A 73 -8.662 0.016 1.112 1.00 0.00 C ATOM 1118 CG2 VAL A 73 -6.915 -1.778 1.082 1.00 0.00 C ATOM 0 H VAL A 73 -9.124 0.762 -1.147 1.00 0.00 H new ATOM 0 HA VAL A 73 -6.926 -1.103 -1.645 1.00 0.00 H new ATOM 0 HB VAL A 73 -6.680 0.211 0.356 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -8.378 0.251 2.138 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -9.004 0.923 0.613 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -9.466 -0.720 1.118 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -6.655 -1.518 2.108 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -7.672 -2.562 1.087 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -6.026 -2.135 0.562 1.00 0.00 H new ATOM 1128 N SER A 74 -8.201 -3.233 -1.600 1.00 0.00 N ATOM 1129 CA SER A 74 -8.953 -4.480 -1.667 1.00 0.00 C ATOM 1130 C SER A 74 -8.698 -5.336 -0.430 1.00 0.00 C ATOM 1131 O SER A 74 -9.607 -5.988 0.084 1.00 0.00 O ATOM 1132 CB SER A 74 -8.576 -5.260 -2.928 1.00 0.00 C ATOM 1133 OG SER A 74 -9.608 -6.156 -3.302 1.00 0.00 O ATOM 0 H SER A 74 -7.253 -3.292 -1.972 1.00 0.00 H new ATOM 0 HA SER A 74 -10.014 -4.234 -1.704 1.00 0.00 H new ATOM 0 HB2 SER A 74 -8.380 -4.565 -3.744 1.00 0.00 H new ATOM 0 HB3 SER A 74 -7.654 -5.815 -2.754 1.00 0.00 H new ATOM 0 HG SER A 74 -9.343 -6.641 -4.111 1.00 0.00 H new ATOM 1139 N ARG A 75 -7.456 -5.328 0.041 1.00 0.00 N ATOM 1140 CA ARG A 75 -7.080 -6.105 1.216 1.00 0.00 C ATOM 1141 C ARG A 75 -6.259 -5.259 2.186 1.00 0.00 C ATOM 1142 O ARG A 75 -5.036 -5.188 2.079 1.00 0.00 O ATOM 1143 CB ARG A 75 -6.283 -7.343 0.802 1.00 0.00 C ATOM 1144 CG ARG A 75 -5.814 -8.185 1.978 1.00 0.00 C ATOM 1145 CD ARG A 75 -4.775 -9.209 1.548 1.00 0.00 C ATOM 1146 NE ARG A 75 -4.089 -9.806 2.692 1.00 0.00 N ATOM 1147 CZ ARG A 75 -4.567 -10.839 3.377 1.00 0.00 C ATOM 1148 NH1 ARG A 75 -5.725 -11.387 3.036 1.00 0.00 N ATOM 1149 NH2 ARG A 75 -3.885 -11.326 4.406 1.00 0.00 N ATOM 0 H ARG A 75 -6.693 -4.792 -0.373 1.00 0.00 H new ATOM 0 HA ARG A 75 -7.994 -6.422 1.719 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -6.899 -7.959 0.147 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -5.416 -7.029 0.221 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -5.392 -7.537 2.746 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -6.667 -8.696 2.425 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -5.258 -9.993 0.965 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -4.044 -8.732 0.895 1.00 0.00 H new ATOM 0 HE ARG A 75 -3.195 -9.408 2.980 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -6.252 -11.016 2.246 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -6.089 -12.180 3.564 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -2.994 -10.907 4.671 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -4.252 -12.119 4.932 1.00 0.00 H new ATOM 1163 N GLU A 76 -6.943 -4.621 3.131 1.00 0.00 N ATOM 1164 CA GLU A 76 -6.276 -3.780 4.119 1.00 0.00 C ATOM 1165 C GLU A 76 -5.253 -4.583 4.917 1.00 0.00 C ATOM 1166 O GLU A 76 -5.452 -5.760 5.222 1.00 0.00 O ATOM 1167 CB GLU A 76 -7.303 -3.155 5.066 1.00 0.00 C ATOM 1168 CG GLU A 76 -8.284 -2.225 4.373 1.00 0.00 C ATOM 1169 CD GLU A 76 -9.437 -2.969 3.728 1.00 0.00 C ATOM 1170 OE1 GLU A 76 -9.943 -3.929 4.345 1.00 0.00 O ATOM 1171 OE2 GLU A 76 -9.833 -2.590 2.605 1.00 0.00 O ATOM 0 H GLU A 76 -7.957 -4.670 3.233 1.00 0.00 H new ATOM 0 HA GLU A 76 -5.752 -2.986 3.587 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -7.859 -3.951 5.562 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -6.777 -2.601 5.844 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -8.677 -1.512 5.098 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -7.757 -1.649 3.612 1.00 0.00 H new ATOM 1178 N PRO A 77 -4.132 -3.935 5.265 1.00 0.00 N ATOM 1179 CA PRO A 77 -3.056 -4.569 6.032 1.00 0.00 C ATOM 1180 C PRO A 77 -3.461 -4.847 7.476 1.00 0.00 C ATOM 1181 O PRO A 77 -4.330 -4.172 8.028 1.00 0.00 O ATOM 1182 CB PRO A 77 -1.928 -3.536 5.982 1.00 0.00 C ATOM 1183 CG PRO A 77 -2.618 -2.231 5.775 1.00 0.00 C ATOM 1184 CD PRO A 77 -3.829 -2.532 4.936 1.00 0.00 C ATOM 0 HA PRO A 77 -2.780 -5.541 5.622 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -1.350 -3.536 6.906 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -1.232 -3.749 5.171 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -2.904 -1.785 6.728 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -1.963 -1.518 5.274 1.00 0.00 H new ATOM 0 HD2 PRO A 77 -4.662 -1.873 5.181 1.00 0.00 H new ATOM 0 HD3 PRO A 77 -3.624 -2.404 3.873 1.00 0.00 H new