USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=12 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 23 GLN : amide:sc= -0.507 K(o=-0.51,f=-1.6) USER MOD Set 1.2: A 72 GLN : amide:sc= 0 K(o=-0.51,f=-1.6) USER MOD Set 2.1: A 47 LYS NZ :NH3+ -110:sc= 1.83 (180deg=-0.516) USER MOD Set 2.2: A 53 TYR OH : rot 180:sc= 0.462 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 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 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= -0.0436 X(o=-0.044,f=0.00075) USER MOD Single : A 43 CYS SG : rot 180:sc= -1.4 USER MOD Single : A 49 ASN : amide:sc= -3.99! K(o=-4!,f=-2.9) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= -0.0762 USER MOD Single : A 63 GLN : amide:sc= -0.0251 X(o=-0.025,f=-0.41) USER MOD Single : A 69 SER OG : rot -43:sc= 0.402 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 SER OG : rot 180:sc=0.000754 USER MOD ----------------------------------------------------------------- ATOM 218 N TYR A 17 1.861 -7.457 1.568 1.00 0.00 N ATOM 219 CA TYR A 17 1.230 -6.338 2.259 1.00 0.00 C ATOM 220 C TYR A 17 -0.116 -5.997 1.628 1.00 0.00 C ATOM 221 O TYR A 17 -0.533 -6.621 0.652 1.00 0.00 O ATOM 222 CB TYR A 17 2.144 -5.112 2.231 1.00 0.00 C ATOM 223 CG TYR A 17 3.458 -5.320 2.950 1.00 0.00 C ATOM 224 CD1 TYR A 17 3.489 -5.614 4.308 1.00 0.00 C ATOM 225 CD2 TYR A 17 4.667 -5.220 2.273 1.00 0.00 C ATOM 226 CE1 TYR A 17 4.687 -5.805 4.970 1.00 0.00 C ATOM 227 CE2 TYR A 17 5.870 -5.410 2.927 1.00 0.00 C ATOM 228 CZ TYR A 17 5.873 -5.701 4.275 1.00 0.00 C ATOM 229 OH TYR A 17 7.070 -5.889 4.930 1.00 0.00 O ATOM 0 HA TYR A 17 1.061 -6.633 3.295 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.345 -4.843 1.194 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.621 -4.269 2.683 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.561 -5.695 4.855 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.667 -4.990 1.218 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.694 -6.034 6.025 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.801 -5.331 2.386 1.00 0.00 H new ATOM 0 HH TYR A 17 7.810 -5.782 4.296 1.00 0.00 H new ATOM 239 N GLY A 18 -0.792 -5.001 2.192 1.00 0.00 N ATOM 240 CA GLY A 18 -2.084 -4.593 1.672 1.00 0.00 C ATOM 241 C GLY A 18 -2.066 -4.389 0.170 1.00 0.00 C ATOM 242 O GLY A 18 -1.028 -4.064 -0.406 1.00 0.00 O ATOM 0 H GLY A 18 -0.468 -4.469 3.000 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.829 -5.348 1.924 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.392 -3.667 2.158 1.00 0.00 H new ATOM 246 N GLU A 19 -3.218 -4.584 -0.466 1.00 0.00 N ATOM 247 CA GLU A 19 -3.329 -4.422 -1.911 1.00 0.00 C ATOM 248 C GLU A 19 -4.309 -3.305 -2.260 1.00 0.00 C ATOM 249 O GLU A 19 -5.408 -3.237 -1.710 1.00 0.00 O ATOM 250 CB GLU A 19 -3.777 -5.732 -2.560 1.00 0.00 C ATOM 251 CG GLU A 19 -3.791 -5.685 -4.079 1.00 0.00 C ATOM 252 CD GLU A 19 -2.500 -5.138 -4.658 1.00 0.00 C ATOM 253 OE1 GLU A 19 -1.559 -5.933 -4.863 1.00 0.00 O ATOM 254 OE2 GLU A 19 -2.431 -3.917 -4.904 1.00 0.00 O ATOM 0 H GLU A 19 -4.086 -4.854 -0.004 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.346 -4.152 -2.298 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.114 -6.534 -2.236 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.776 -5.981 -2.203 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.963 -6.689 -4.468 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.625 -5.067 -4.412 1.00 0.00 H new ATOM 261 N ALA A 20 -3.903 -2.435 -3.178 1.00 0.00 N ATOM 262 CA ALA A 20 -4.746 -1.323 -3.601 1.00 0.00 C ATOM 263 C ALA A 20 -4.539 -1.010 -5.080 1.00 0.00 C ATOM 264 O ALA A 20 -3.527 -1.389 -5.669 1.00 0.00 O ATOM 265 CB ALA A 20 -4.461 -0.092 -2.754 1.00 0.00 C ATOM 0 H ALA A 20 -2.996 -2.478 -3.643 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.787 -1.614 -3.460 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.098 0.730 -3.081 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.666 -0.315 -1.707 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.415 0.192 -2.866 1.00 0.00 H new ATOM 271 N VAL A 21 -5.505 -0.316 -5.673 1.00 0.00 N ATOM 272 CA VAL A 21 -5.429 0.048 -7.082 1.00 0.00 C ATOM 273 C VAL A 21 -5.733 1.529 -7.284 1.00 0.00 C ATOM 274 O VAL A 21 -6.763 2.028 -6.833 1.00 0.00 O ATOM 275 CB VAL A 21 -6.406 -0.786 -7.932 1.00 0.00 C ATOM 276 CG1 VAL A 21 -6.398 -0.312 -9.377 1.00 0.00 C ATOM 277 CG2 VAL A 21 -6.058 -2.264 -7.845 1.00 0.00 C ATOM 0 H VAL A 21 -6.349 0.005 -5.199 1.00 0.00 H new ATOM 0 HA VAL A 21 -4.409 -0.159 -7.407 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.412 -0.648 -7.537 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -7.094 -0.914 -9.961 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.700 0.735 -9.418 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.394 -0.417 -9.789 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.758 -2.839 -8.451 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.044 -2.421 -8.214 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.122 -2.592 -6.808 1.00 0.00 H new ATOM 287 N ALA A 22 -4.830 2.225 -7.968 1.00 0.00 N ATOM 288 CA ALA A 22 -5.003 3.647 -8.232 1.00 0.00 C ATOM 289 C ALA A 22 -6.213 3.897 -9.127 1.00 0.00 C ATOM 290 O ALA A 22 -6.183 3.599 -10.321 1.00 0.00 O ATOM 291 CB ALA A 22 -3.746 4.223 -8.868 1.00 0.00 C ATOM 0 H ALA A 22 -3.972 1.826 -8.349 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.178 4.149 -7.280 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.890 5.286 -9.060 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.901 4.087 -8.193 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.545 3.709 -9.808 1.00 0.00 H new ATOM 297 N GLN A 23 -7.273 4.442 -8.542 1.00 0.00 N ATOM 298 CA GLN A 23 -8.493 4.730 -9.289 1.00 0.00 C ATOM 299 C GLN A 23 -8.416 6.101 -9.951 1.00 0.00 C ATOM 300 O GLN A 23 -8.754 6.255 -11.125 1.00 0.00 O ATOM 301 CB GLN A 23 -9.709 4.665 -8.363 1.00 0.00 C ATOM 302 CG GLN A 23 -10.086 3.250 -7.953 1.00 0.00 C ATOM 303 CD GLN A 23 -10.241 2.319 -9.139 1.00 0.00 C ATOM 304 OE1 GLN A 23 -10.572 2.753 -10.243 1.00 0.00 O ATOM 305 NE2 GLN A 23 -10.001 1.032 -8.917 1.00 0.00 N ATOM 0 H GLN A 23 -7.313 4.693 -7.554 1.00 0.00 H new ATOM 0 HA GLN A 23 -8.598 3.976 -10.069 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -9.505 5.252 -7.467 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -10.560 5.129 -8.861 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -9.322 2.855 -7.283 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -11.020 3.275 -7.392 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.729 0.717 -7.986 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -10.088 0.358 -9.678 1.00 0.00 H new ATOM 314 N TYR A 24 -7.971 7.096 -9.190 1.00 0.00 N ATOM 315 CA TYR A 24 -7.852 8.455 -9.703 1.00 0.00 C ATOM 316 C TYR A 24 -6.416 8.957 -9.591 1.00 0.00 C ATOM 317 O TYR A 24 -5.766 8.791 -8.558 1.00 0.00 O ATOM 318 CB TYR A 24 -8.792 9.393 -8.942 1.00 0.00 C ATOM 319 CG TYR A 24 -10.217 8.892 -8.866 1.00 0.00 C ATOM 320 CD1 TYR A 24 -10.597 7.961 -7.907 1.00 0.00 C ATOM 321 CD2 TYR A 24 -11.184 9.350 -9.753 1.00 0.00 C ATOM 322 CE1 TYR A 24 -11.896 7.500 -7.835 1.00 0.00 C ATOM 323 CE2 TYR A 24 -12.486 8.895 -9.686 1.00 0.00 C ATOM 324 CZ TYR A 24 -12.837 7.970 -8.726 1.00 0.00 C ATOM 325 OH TYR A 24 -14.134 7.514 -8.657 1.00 0.00 O ATOM 0 H TYR A 24 -7.687 6.986 -8.216 1.00 0.00 H new ATOM 0 HA TYR A 24 -8.132 8.444 -10.756 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -8.411 9.534 -7.931 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.785 10.371 -9.424 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -9.863 7.592 -7.206 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.913 10.074 -10.507 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.174 6.775 -7.084 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -13.226 9.262 -10.382 1.00 0.00 H new ATOM 0 HH TYR A 24 -14.670 7.945 -9.355 1.00 0.00 H new ATOM 335 N THR A 25 -5.926 9.571 -10.664 1.00 0.00 N ATOM 336 CA THR A 25 -4.566 10.096 -10.688 1.00 0.00 C ATOM 337 C THR A 25 -4.360 11.138 -9.594 1.00 0.00 C ATOM 338 O THR A 25 -5.224 11.982 -9.355 1.00 0.00 O ATOM 339 CB THR A 25 -4.232 10.729 -12.052 1.00 0.00 C ATOM 340 OG1 THR A 25 -4.606 9.838 -13.109 1.00 0.00 O ATOM 341 CG2 THR A 25 -2.749 11.049 -12.153 1.00 0.00 C ATOM 0 H THR A 25 -6.450 9.717 -11.527 1.00 0.00 H new ATOM 0 HA THR A 25 -3.898 9.252 -10.514 1.00 0.00 H new ATOM 0 HB THR A 25 -4.794 11.658 -12.144 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.392 10.248 -13.973 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.538 11.495 -13.125 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.473 11.750 -11.365 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.170 10.132 -12.042 1.00 0.00 H new ATOM 349 N PHE A 26 -3.209 11.075 -8.933 1.00 0.00 N ATOM 350 CA PHE A 26 -2.888 12.013 -7.863 1.00 0.00 C ATOM 351 C PHE A 26 -1.560 12.713 -8.134 1.00 0.00 C ATOM 352 O PHE A 26 -0.728 12.219 -8.896 1.00 0.00 O ATOM 353 CB PHE A 26 -2.830 11.286 -6.519 1.00 0.00 C ATOM 354 CG PHE A 26 -2.615 12.204 -5.349 1.00 0.00 C ATOM 355 CD1 PHE A 26 -3.675 12.900 -4.793 1.00 0.00 C ATOM 356 CD2 PHE A 26 -1.350 12.370 -4.806 1.00 0.00 C ATOM 357 CE1 PHE A 26 -3.478 13.746 -3.718 1.00 0.00 C ATOM 358 CE2 PHE A 26 -1.148 13.213 -3.730 1.00 0.00 C ATOM 359 CZ PHE A 26 -2.213 13.903 -3.185 1.00 0.00 C ATOM 0 H PHE A 26 -2.482 10.384 -9.119 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.675 12.767 -7.826 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -3.759 10.735 -6.373 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -2.025 10.551 -6.547 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.667 12.780 -5.204 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.513 11.834 -5.229 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.313 14.284 -3.295 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.158 13.332 -3.315 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.057 14.563 -2.345 1.00 0.00 H new ATOM 369 N LYS A 27 -1.367 13.867 -7.504 1.00 0.00 N ATOM 370 CA LYS A 27 -0.140 14.637 -7.674 1.00 0.00 C ATOM 371 C LYS A 27 0.337 15.201 -6.339 1.00 0.00 C ATOM 372 O LYS A 27 -0.463 15.668 -5.530 1.00 0.00 O ATOM 373 CB LYS A 27 -0.363 15.776 -8.671 1.00 0.00 C ATOM 374 CG LYS A 27 0.897 16.563 -8.985 1.00 0.00 C ATOM 375 CD LYS A 27 1.854 15.764 -9.853 1.00 0.00 C ATOM 376 CE LYS A 27 1.460 15.827 -11.321 1.00 0.00 C ATOM 377 NZ LYS A 27 2.535 15.301 -12.207 1.00 0.00 N ATOM 0 H LYS A 27 -2.045 14.290 -6.870 1.00 0.00 H new ATOM 0 HA LYS A 27 0.629 13.969 -8.062 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.764 15.364 -9.597 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.116 16.455 -8.272 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.631 17.489 -9.494 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.394 16.841 -8.056 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.866 16.149 -9.730 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.866 14.725 -9.523 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.547 15.252 -11.477 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.237 16.859 -11.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.228 15.361 -13.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.399 15.865 -12.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.730 14.309 -11.965 1.00 0.00 H new ATOM 391 N GLY A 28 1.647 15.157 -6.117 1.00 0.00 N ATOM 392 CA GLY A 28 2.209 15.669 -4.881 1.00 0.00 C ATOM 393 C GLY A 28 3.679 16.013 -5.010 1.00 0.00 C ATOM 394 O GLY A 28 4.476 15.196 -5.469 1.00 0.00 O ATOM 0 H GLY A 28 2.330 14.775 -6.772 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.657 16.558 -4.575 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.081 14.927 -4.093 1.00 0.00 H new ATOM 398 N ASP A 29 4.037 17.227 -4.607 1.00 0.00 N ATOM 399 CA ASP A 29 5.423 17.679 -4.680 1.00 0.00 C ATOM 400 C ASP A 29 6.191 17.281 -3.424 1.00 0.00 C ATOM 401 O ASP A 29 7.382 16.972 -3.483 1.00 0.00 O ATOM 402 CB ASP A 29 5.477 19.196 -4.868 1.00 0.00 C ATOM 403 CG ASP A 29 4.885 19.636 -6.193 1.00 0.00 C ATOM 404 OD1 ASP A 29 3.807 19.124 -6.560 1.00 0.00 O ATOM 405 OD2 ASP A 29 5.499 20.494 -6.860 1.00 0.00 O ATOM 0 H ASP A 29 3.388 17.916 -4.227 1.00 0.00 H new ATOM 0 HA ASP A 29 5.892 17.198 -5.538 1.00 0.00 H new ATOM 0 HB2 ASP A 29 4.938 19.680 -4.054 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.513 19.530 -4.807 1.00 0.00 H new ATOM 410 N LEU A 30 5.503 17.293 -2.288 1.00 0.00 N ATOM 411 CA LEU A 30 6.121 16.935 -1.016 1.00 0.00 C ATOM 412 C LEU A 30 6.393 15.436 -0.945 1.00 0.00 C ATOM 413 O LEU A 30 5.543 14.623 -1.308 1.00 0.00 O ATOM 414 CB LEU A 30 5.221 17.356 0.148 1.00 0.00 C ATOM 415 CG LEU A 30 4.991 18.859 0.308 1.00 0.00 C ATOM 416 CD1 LEU A 30 4.032 19.133 1.457 1.00 0.00 C ATOM 417 CD2 LEU A 30 6.312 19.580 0.532 1.00 0.00 C ATOM 0 H LEU A 30 4.517 17.547 -2.221 1.00 0.00 H new ATOM 0 HA LEU A 30 7.072 17.463 -0.942 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.252 16.871 0.026 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.654 16.974 1.073 1.00 0.00 H new ATOM 0 HG LEU A 30 4.544 19.238 -0.611 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.880 20.208 1.556 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.076 18.649 1.257 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.451 18.739 2.383 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.129 20.649 0.644 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.787 19.197 1.435 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.968 19.412 -0.322 1.00 0.00 H new ATOM 429 N GLU A 31 7.584 15.078 -0.475 1.00 0.00 N ATOM 430 CA GLU A 31 7.967 13.675 -0.356 1.00 0.00 C ATOM 431 C GLU A 31 6.806 12.837 0.171 1.00 0.00 C ATOM 432 O GLU A 31 6.382 11.873 -0.467 1.00 0.00 O ATOM 433 CB GLU A 31 9.177 13.531 0.570 1.00 0.00 C ATOM 434 CG GLU A 31 9.865 12.180 0.465 1.00 0.00 C ATOM 435 CD GLU A 31 8.980 11.037 0.918 1.00 0.00 C ATOM 436 OE1 GLU A 31 8.949 10.756 2.135 1.00 0.00 O ATOM 437 OE2 GLU A 31 8.317 10.423 0.057 1.00 0.00 O ATOM 0 H GLU A 31 8.299 15.738 -0.171 1.00 0.00 H new ATOM 0 HA GLU A 31 8.233 13.312 -1.349 1.00 0.00 H new ATOM 0 HB2 GLU A 31 9.897 14.315 0.338 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.857 13.687 1.600 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.169 12.011 -0.568 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.773 12.192 1.067 1.00 0.00 H new ATOM 444 N VAL A 32 6.297 13.211 1.340 1.00 0.00 N ATOM 445 CA VAL A 32 5.185 12.495 1.954 1.00 0.00 C ATOM 446 C VAL A 32 4.049 12.287 0.959 1.00 0.00 C ATOM 447 O VAL A 32 3.475 11.202 0.874 1.00 0.00 O ATOM 448 CB VAL A 32 4.643 13.247 3.184 1.00 0.00 C ATOM 449 CG1 VAL A 32 5.707 13.332 4.268 1.00 0.00 C ATOM 450 CG2 VAL A 32 4.159 14.634 2.790 1.00 0.00 C ATOM 0 H VAL A 32 6.637 14.006 1.881 1.00 0.00 H new ATOM 0 HA VAL A 32 5.570 11.526 2.271 1.00 0.00 H new ATOM 0 HB VAL A 32 3.794 12.692 3.584 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.307 13.866 5.130 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.001 12.326 4.569 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.577 13.864 3.883 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.779 15.151 3.671 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.987 15.201 2.365 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.363 14.545 2.051 1.00 0.00 H new ATOM 460 N GLU A 33 3.728 13.336 0.206 1.00 0.00 N ATOM 461 CA GLU A 33 2.661 13.268 -0.784 1.00 0.00 C ATOM 462 C GLU A 33 3.051 12.356 -1.943 1.00 0.00 C ATOM 463 O GLU A 33 3.590 12.812 -2.953 1.00 0.00 O ATOM 464 CB GLU A 33 2.331 14.666 -1.309 1.00 0.00 C ATOM 465 CG GLU A 33 1.633 15.551 -0.290 1.00 0.00 C ATOM 466 CD GLU A 33 1.269 16.911 -0.850 1.00 0.00 C ATOM 467 OE1 GLU A 33 0.942 16.991 -2.052 1.00 0.00 O ATOM 468 OE2 GLU A 33 1.312 17.899 -0.086 1.00 0.00 O ATOM 0 H GLU A 33 4.192 14.242 0.264 1.00 0.00 H new ATOM 0 HA GLU A 33 1.777 12.853 -0.299 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.253 15.152 -1.628 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.698 14.573 -2.191 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.729 15.053 0.060 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.281 15.681 0.577 1.00 0.00 H new ATOM 475 N LEU A 34 2.775 11.065 -1.792 1.00 0.00 N ATOM 476 CA LEU A 34 3.096 10.087 -2.826 1.00 0.00 C ATOM 477 C LEU A 34 2.120 10.188 -3.993 1.00 0.00 C ATOM 478 O LEU A 34 0.929 10.430 -3.800 1.00 0.00 O ATOM 479 CB LEU A 34 3.069 8.673 -2.244 1.00 0.00 C ATOM 480 CG LEU A 34 3.209 7.530 -3.250 1.00 0.00 C ATOM 481 CD1 LEU A 34 4.606 7.514 -3.849 1.00 0.00 C ATOM 482 CD2 LEU A 34 2.895 6.196 -2.589 1.00 0.00 C ATOM 0 H LEU A 34 2.330 10.671 -0.963 1.00 0.00 H new ATOM 0 HA LEU A 34 4.099 10.302 -3.196 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.873 8.587 -1.513 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.131 8.542 -1.704 1.00 0.00 H new ATOM 0 HG LEU A 34 2.493 7.691 -4.055 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.687 6.694 -4.562 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.794 8.459 -4.359 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.341 7.378 -3.055 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.000 5.394 -3.320 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.587 6.027 -1.764 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.873 6.210 -2.209 1.00 0.00 H new ATOM 494 N SER A 35 2.632 9.997 -5.204 1.00 0.00 N ATOM 495 CA SER A 35 1.806 10.068 -6.404 1.00 0.00 C ATOM 496 C SER A 35 1.684 8.697 -7.061 1.00 0.00 C ATOM 497 O SER A 35 2.475 7.794 -6.790 1.00 0.00 O ATOM 498 CB SER A 35 2.396 11.072 -7.396 1.00 0.00 C ATOM 499 OG SER A 35 2.525 12.355 -6.809 1.00 0.00 O ATOM 0 H SER A 35 3.615 9.792 -5.381 1.00 0.00 H new ATOM 0 HA SER A 35 0.810 10.401 -6.111 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.372 10.723 -7.733 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.758 11.135 -8.277 1.00 0.00 H new ATOM 0 HG SER A 35 2.906 12.977 -7.463 1.00 0.00 H new ATOM 505 N PHE A 36 0.687 8.550 -7.927 1.00 0.00 N ATOM 506 CA PHE A 36 0.459 7.289 -8.623 1.00 0.00 C ATOM 507 C PHE A 36 -0.513 7.476 -9.785 1.00 0.00 C ATOM 508 O PHE A 36 -1.461 8.255 -9.694 1.00 0.00 O ATOM 509 CB PHE A 36 -0.085 6.237 -7.654 1.00 0.00 C ATOM 510 CG PHE A 36 -1.207 6.740 -6.792 1.00 0.00 C ATOM 511 CD1 PHE A 36 -2.454 7.001 -7.337 1.00 0.00 C ATOM 512 CD2 PHE A 36 -1.016 6.952 -5.436 1.00 0.00 C ATOM 513 CE1 PHE A 36 -3.489 7.464 -6.547 1.00 0.00 C ATOM 514 CE2 PHE A 36 -2.047 7.413 -4.641 1.00 0.00 C ATOM 515 CZ PHE A 36 -3.285 7.671 -5.196 1.00 0.00 C ATOM 0 H PHE A 36 0.024 9.288 -8.164 1.00 0.00 H new ATOM 0 HA PHE A 36 1.414 6.947 -9.022 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.433 5.375 -8.224 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.726 5.890 -7.014 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.619 6.841 -8.392 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -0.050 6.754 -4.996 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.456 7.664 -6.985 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.885 7.572 -3.585 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.091 8.034 -4.576 1.00 0.00 H new ATOM 525 N ARG A 37 -0.268 6.756 -10.875 1.00 0.00 N ATOM 526 CA ARG A 37 -1.120 6.845 -12.055 1.00 0.00 C ATOM 527 C ARG A 37 -2.186 5.753 -12.039 1.00 0.00 C ATOM 528 O ARG A 37 -1.902 4.597 -11.726 1.00 0.00 O ATOM 529 CB ARG A 37 -0.278 6.731 -13.327 1.00 0.00 C ATOM 530 CG ARG A 37 0.477 8.004 -13.674 1.00 0.00 C ATOM 531 CD ARG A 37 1.234 7.863 -14.985 1.00 0.00 C ATOM 532 NE ARG A 37 2.129 8.992 -15.224 1.00 0.00 N ATOM 533 CZ ARG A 37 1.732 10.148 -15.744 1.00 0.00 C ATOM 534 NH1 ARG A 37 0.461 10.326 -16.077 1.00 0.00 N ATOM 535 NH2 ARG A 37 2.606 11.129 -15.931 1.00 0.00 N ATOM 0 H ARG A 37 0.512 6.105 -10.966 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.617 7.815 -12.042 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.436 5.916 -13.208 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.928 6.466 -14.161 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.224 8.836 -13.745 1.00 0.00 H new ATOM 0 HG3 ARG A 37 1.176 8.243 -12.873 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.812 6.939 -14.972 1.00 0.00 H new ATOM 0 HD3 ARG A 37 0.523 7.783 -15.807 1.00 0.00 H new ATOM 0 HE ARG A 37 3.113 8.887 -14.978 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -0.214 9.575 -15.934 1.00 0.00 H new ATOM 0 HH12 ARG A 37 0.158 11.214 -16.476 1.00 0.00 H new ATOM 0 HH21 ARG A 37 3.584 10.996 -15.675 1.00 0.00 H new ATOM 0 HH22 ARG A 37 2.299 12.016 -16.330 1.00 0.00 H new ATOM 549 N LYS A 38 -3.415 6.129 -12.378 1.00 0.00 N ATOM 550 CA LYS A 38 -4.525 5.183 -12.403 1.00 0.00 C ATOM 551 C LYS A 38 -4.081 3.840 -12.972 1.00 0.00 C ATOM 552 O LYS A 38 -3.540 3.769 -14.074 1.00 0.00 O ATOM 553 CB LYS A 38 -5.681 5.746 -13.234 1.00 0.00 C ATOM 554 CG LYS A 38 -6.834 4.771 -13.408 1.00 0.00 C ATOM 555 CD LYS A 38 -7.668 5.108 -14.632 1.00 0.00 C ATOM 556 CE LYS A 38 -8.690 6.192 -14.328 1.00 0.00 C ATOM 557 NZ LYS A 38 -9.279 6.764 -15.571 1.00 0.00 N ATOM 0 H LYS A 38 -3.667 7.082 -12.639 1.00 0.00 H new ATOM 0 HA LYS A 38 -4.864 5.029 -11.379 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -6.052 6.654 -12.758 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -5.306 6.032 -14.217 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.444 3.757 -13.500 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.465 4.790 -12.520 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -7.014 5.439 -15.439 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -8.180 4.212 -14.983 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.484 5.778 -13.707 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -8.216 6.987 -13.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -9.971 7.499 -15.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -8.525 7.182 -16.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -9.754 6.011 -16.109 1.00 0.00 H new ATOM 571 N GLY A 39 -4.317 2.774 -12.213 1.00 0.00 N ATOM 572 CA GLY A 39 -3.937 1.446 -12.659 1.00 0.00 C ATOM 573 C GLY A 39 -2.785 0.873 -11.859 1.00 0.00 C ATOM 574 O GLY A 39 -2.788 -0.307 -11.510 1.00 0.00 O ATOM 0 H GLY A 39 -4.765 2.806 -11.297 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.796 0.780 -12.580 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.660 1.486 -13.712 1.00 0.00 H new ATOM 578 N GLU A 40 -1.792 1.711 -11.570 1.00 0.00 N ATOM 579 CA GLU A 40 -0.627 1.279 -10.808 1.00 0.00 C ATOM 580 C GLU A 40 -1.046 0.464 -9.588 1.00 0.00 C ATOM 581 O GLU A 40 -2.188 0.545 -9.135 1.00 0.00 O ATOM 582 CB GLU A 40 0.200 2.489 -10.368 1.00 0.00 C ATOM 583 CG GLU A 40 1.050 3.082 -11.479 1.00 0.00 C ATOM 584 CD GLU A 40 2.244 2.216 -11.826 1.00 0.00 C ATOM 585 OE1 GLU A 40 3.141 2.069 -10.969 1.00 0.00 O ATOM 586 OE2 GLU A 40 2.280 1.683 -12.955 1.00 0.00 O ATOM 0 H GLU A 40 -1.772 2.691 -11.852 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.017 0.647 -11.453 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.472 3.258 -9.986 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.849 2.194 -9.543 1.00 0.00 H new ATOM 0 HG2 GLU A 40 0.435 3.219 -12.368 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.398 4.070 -11.177 1.00 0.00 H new ATOM 593 N HIS A 41 -0.113 -0.323 -9.061 1.00 0.00 N ATOM 594 CA HIS A 41 -0.384 -1.154 -7.892 1.00 0.00 C ATOM 595 C HIS A 41 0.450 -0.700 -6.698 1.00 0.00 C ATOM 596 O HIS A 41 1.644 -0.993 -6.614 1.00 0.00 O ATOM 597 CB HIS A 41 -0.092 -2.621 -8.206 1.00 0.00 C ATOM 598 CG HIS A 41 -1.261 -3.353 -8.790 1.00 0.00 C ATOM 599 ND1 HIS A 41 -1.441 -4.714 -8.656 1.00 0.00 N ATOM 600 CD2 HIS A 41 -2.313 -2.905 -9.514 1.00 0.00 C ATOM 601 CE1 HIS A 41 -2.552 -5.071 -9.274 1.00 0.00 C ATOM 602 NE2 HIS A 41 -3.101 -3.993 -9.802 1.00 0.00 N ATOM 0 H HIS A 41 0.837 -0.403 -9.424 1.00 0.00 H new ATOM 0 HA HIS A 41 -1.438 -1.048 -7.637 1.00 0.00 H new ATOM 0 HB2 HIS A 41 0.745 -2.675 -8.902 1.00 0.00 H new ATOM 0 HB3 HIS A 41 0.221 -3.124 -7.291 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -2.498 -1.883 -9.810 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -2.945 -6.075 -9.337 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -3.969 -3.971 -10.337 1.00 0.00 H new ATOM 611 N ILE A 42 -0.185 0.016 -5.776 1.00 0.00 N ATOM 612 CA ILE A 42 0.498 0.509 -4.587 1.00 0.00 C ATOM 613 C ILE A 42 0.549 -0.559 -3.500 1.00 0.00 C ATOM 614 O ILE A 42 -0.434 -1.261 -3.260 1.00 0.00 O ATOM 615 CB ILE A 42 -0.189 1.767 -4.024 1.00 0.00 C ATOM 616 CG1 ILE A 42 -0.269 2.855 -5.098 1.00 0.00 C ATOM 617 CG2 ILE A 42 0.558 2.276 -2.801 1.00 0.00 C ATOM 618 CD1 ILE A 42 -1.461 3.773 -4.939 1.00 0.00 C ATOM 0 H ILE A 42 -1.172 0.268 -5.830 1.00 0.00 H new ATOM 0 HA ILE A 42 1.514 0.765 -4.889 1.00 0.00 H new ATOM 0 HB ILE A 42 -1.203 1.505 -3.723 1.00 0.00 H new ATOM 0 HG12 ILE A 42 0.644 3.450 -5.070 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.312 2.383 -6.080 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.060 3.165 -2.415 1.00 0.00 H new ATOM 0 HG22 ILE A 42 0.568 1.503 -2.033 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.582 2.525 -3.078 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.454 4.519 -5.734 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.380 3.190 -4.997 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -1.409 4.273 -3.972 1.00 0.00 H new ATOM 630 N CYS A 43 1.699 -0.673 -2.845 1.00 0.00 N ATOM 631 CA CYS A 43 1.877 -1.656 -1.781 1.00 0.00 C ATOM 632 C CYS A 43 1.702 -1.010 -0.410 1.00 0.00 C ATOM 633 O CYS A 43 2.579 -0.287 0.063 1.00 0.00 O ATOM 634 CB CYS A 43 3.260 -2.301 -1.882 1.00 0.00 C ATOM 635 SG CYS A 43 3.433 -3.829 -0.930 1.00 0.00 S ATOM 0 H CYS A 43 2.521 -0.098 -3.031 1.00 0.00 H new ATOM 0 HA CYS A 43 1.115 -2.427 -1.899 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.475 -2.512 -2.930 1.00 0.00 H new ATOM 0 HB3 CYS A 43 4.008 -1.586 -1.540 1.00 0.00 H new ATOM 0 HG CYS A 43 4.635 -4.300 -1.080 1.00 0.00 H new ATOM 641 N LEU A 44 0.565 -1.275 0.221 1.00 0.00 N ATOM 642 CA LEU A 44 0.273 -0.718 1.538 1.00 0.00 C ATOM 643 C LEU A 44 1.115 -1.396 2.614 1.00 0.00 C ATOM 644 O LEU A 44 0.684 -2.370 3.232 1.00 0.00 O ATOM 645 CB LEU A 44 -1.214 -0.877 1.863 1.00 0.00 C ATOM 646 CG LEU A 44 -2.190 -0.423 0.777 1.00 0.00 C ATOM 647 CD1 LEU A 44 -3.621 -0.743 1.178 1.00 0.00 C ATOM 648 CD2 LEU A 44 -2.031 1.066 0.505 1.00 0.00 C ATOM 0 H LEU A 44 -0.171 -1.872 -0.157 1.00 0.00 H new ATOM 0 HA LEU A 44 0.523 0.343 1.520 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.407 -1.927 2.081 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.428 -0.317 2.773 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.961 -0.966 -0.140 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.301 -0.413 0.393 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.727 -1.818 1.321 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.862 -0.228 2.108 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.733 1.371 -0.271 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.232 1.626 1.418 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.013 1.268 0.172 1.00 0.00 H new ATOM 660 N ILE A 45 2.317 -0.875 2.834 1.00 0.00 N ATOM 661 CA ILE A 45 3.217 -1.427 3.838 1.00 0.00 C ATOM 662 C ILE A 45 2.597 -1.359 5.230 1.00 0.00 C ATOM 663 O ILE A 45 2.495 -2.370 5.925 1.00 0.00 O ATOM 664 CB ILE A 45 4.567 -0.686 3.852 1.00 0.00 C ATOM 665 CG1 ILE A 45 5.281 -0.855 2.509 1.00 0.00 C ATOM 666 CG2 ILE A 45 5.439 -1.196 4.990 1.00 0.00 C ATOM 667 CD1 ILE A 45 6.243 0.269 2.190 1.00 0.00 C ATOM 0 H ILE A 45 2.690 -0.071 2.330 1.00 0.00 H new ATOM 0 HA ILE A 45 3.387 -2.470 3.570 1.00 0.00 H new ATOM 0 HB ILE A 45 4.380 0.376 4.011 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.826 -1.799 2.513 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.536 -0.921 1.716 1.00 0.00 H new ATOM 0 HG21 ILE A 45 6.390 -0.663 4.987 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.932 -1.028 5.940 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.621 -2.263 4.859 1.00 0.00 H new ATOM 0 HD11 ILE A 45 6.713 0.083 1.224 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.700 1.213 2.154 1.00 0.00 H new ATOM 0 HD13 ILE A 45 7.010 0.321 2.962 1.00 0.00 H new ATOM 679 N ARG A 46 2.186 -0.161 5.629 1.00 0.00 N ATOM 680 CA ARG A 46 1.576 0.040 6.938 1.00 0.00 C ATOM 681 C ARG A 46 0.655 1.257 6.928 1.00 0.00 C ATOM 682 O ARG A 46 1.047 2.343 6.500 1.00 0.00 O ATOM 683 CB ARG A 46 2.656 0.213 8.007 1.00 0.00 C ATOM 684 CG ARG A 46 3.599 1.375 7.738 1.00 0.00 C ATOM 685 CD ARG A 46 4.482 1.665 8.941 1.00 0.00 C ATOM 686 NE ARG A 46 4.854 3.076 9.018 1.00 0.00 N ATOM 687 CZ ARG A 46 5.543 3.600 10.025 1.00 0.00 C ATOM 688 NH1 ARG A 46 5.933 2.835 11.035 1.00 0.00 N ATOM 689 NH2 ARG A 46 5.844 4.892 10.023 1.00 0.00 N ATOM 0 H ARG A 46 2.264 0.685 5.065 1.00 0.00 H new ATOM 0 HA ARG A 46 0.981 -0.843 7.173 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.177 0.362 8.975 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.237 -0.707 8.077 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.223 1.146 6.874 1.00 0.00 H new ATOM 0 HG3 ARG A 46 3.020 2.264 7.487 1.00 0.00 H new ATOM 0 HD2 ARG A 46 3.959 1.378 9.853 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.383 1.055 8.885 1.00 0.00 H new ATOM 0 HE ARG A 46 4.569 3.692 8.257 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.704 1.841 11.040 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.462 3.240 11.807 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.546 5.484 9.248 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.373 5.294 10.797 1.00 0.00 H new ATOM 703 N LYS A 47 -0.572 1.068 7.402 1.00 0.00 N ATOM 704 CA LYS A 47 -1.549 2.149 7.450 1.00 0.00 C ATOM 705 C LYS A 47 -1.039 3.307 8.302 1.00 0.00 C ATOM 706 O LYS A 47 -0.597 3.111 9.433 1.00 0.00 O ATOM 707 CB LYS A 47 -2.879 1.638 8.008 1.00 0.00 C ATOM 708 CG LYS A 47 -4.079 2.463 7.576 1.00 0.00 C ATOM 709 CD LYS A 47 -5.386 1.777 7.933 1.00 0.00 C ATOM 710 CE LYS A 47 -6.491 2.787 8.202 1.00 0.00 C ATOM 711 NZ LYS A 47 -7.241 3.132 6.962 1.00 0.00 N ATOM 0 H LYS A 47 -0.913 0.175 7.759 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.704 2.510 6.433 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.025 0.606 7.689 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.827 1.630 9.097 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.039 3.442 8.053 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.038 2.631 6.500 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.686 1.117 7.119 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.241 1.152 8.814 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.181 2.382 8.943 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.060 3.692 8.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.021 4.110 6.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.964 2.484 6.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.262 3.043 7.138 1.00 0.00 H new ATOM 725 N VAL A 48 -1.104 4.515 7.749 1.00 0.00 N ATOM 726 CA VAL A 48 -0.652 5.705 8.460 1.00 0.00 C ATOM 727 C VAL A 48 -1.798 6.360 9.222 1.00 0.00 C ATOM 728 O VAL A 48 -1.598 6.935 10.291 1.00 0.00 O ATOM 729 CB VAL A 48 -0.038 6.736 7.494 1.00 0.00 C ATOM 730 CG1 VAL A 48 -0.978 7.002 6.329 1.00 0.00 C ATOM 731 CG2 VAL A 48 0.292 8.025 8.230 1.00 0.00 C ATOM 0 H VAL A 48 -1.465 4.695 6.812 1.00 0.00 H new ATOM 0 HA VAL A 48 0.111 5.380 9.167 1.00 0.00 H new ATOM 0 HB VAL A 48 0.889 6.326 7.094 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.527 7.733 5.657 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.158 6.073 5.787 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.924 7.391 6.706 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.725 8.742 7.532 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.619 8.442 8.660 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.007 7.817 9.026 1.00 0.00 H new ATOM 741 N ASN A 49 -3.001 6.267 8.665 1.00 0.00 N ATOM 742 CA ASN A 49 -4.182 6.851 9.293 1.00 0.00 C ATOM 743 C ASN A 49 -5.457 6.220 8.743 1.00 0.00 C ATOM 744 O ASN A 49 -5.449 5.608 7.676 1.00 0.00 O ATOM 745 CB ASN A 49 -4.209 8.364 9.067 1.00 0.00 C ATOM 746 CG ASN A 49 -3.253 9.102 9.983 1.00 0.00 C ATOM 747 OD1 ASN A 49 -3.434 9.125 11.201 1.00 0.00 O ATOM 748 ND2 ASN A 49 -2.227 9.712 9.400 1.00 0.00 N ATOM 0 H ASN A 49 -3.184 5.793 7.781 1.00 0.00 H new ATOM 0 HA ASN A 49 -4.131 6.651 10.363 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -3.952 8.578 8.030 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -5.221 8.735 9.228 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -1.551 10.225 9.965 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -2.116 9.667 8.387 1.00 0.00 H new ATOM 755 N GLU A 50 -6.553 6.375 9.481 1.00 0.00 N ATOM 756 CA GLU A 50 -7.836 5.820 9.069 1.00 0.00 C ATOM 757 C GLU A 50 -8.275 6.404 7.729 1.00 0.00 C ATOM 758 O GLU A 50 -9.238 5.937 7.121 1.00 0.00 O ATOM 759 CB GLU A 50 -8.902 6.094 10.131 1.00 0.00 C ATOM 760 CG GLU A 50 -8.867 7.513 10.676 1.00 0.00 C ATOM 761 CD GLU A 50 -7.957 7.653 11.881 1.00 0.00 C ATOM 762 OE1 GLU A 50 -7.109 6.760 12.090 1.00 0.00 O ATOM 763 OE2 GLU A 50 -8.093 8.654 12.614 1.00 0.00 O ATOM 0 H GLU A 50 -6.577 6.880 10.367 1.00 0.00 H new ATOM 0 HA GLU A 50 -7.717 4.742 8.956 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.886 5.902 9.704 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -8.770 5.394 10.956 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.532 8.191 9.891 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -9.877 7.818 10.951 1.00 0.00 H new ATOM 770 N ASN A 51 -7.564 7.431 7.276 1.00 0.00 N ATOM 771 CA ASN A 51 -7.880 8.082 6.010 1.00 0.00 C ATOM 772 C ASN A 51 -6.701 7.999 5.045 1.00 0.00 C ATOM 773 O ASN A 51 -6.866 7.659 3.874 1.00 0.00 O ATOM 774 CB ASN A 51 -8.259 9.546 6.244 1.00 0.00 C ATOM 775 CG ASN A 51 -9.563 9.691 7.005 1.00 0.00 C ATOM 776 OD1 ASN A 51 -10.625 9.306 6.515 1.00 0.00 O ATOM 777 ND2 ASN A 51 -9.488 10.248 8.208 1.00 0.00 N ATOM 0 H ASN A 51 -6.764 7.831 7.767 1.00 0.00 H new ATOM 0 HA ASN A 51 -8.728 7.561 5.566 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -7.461 10.041 6.798 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -8.343 10.055 5.284 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -10.333 10.372 8.766 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -8.586 10.552 8.574 1.00 0.00 H new ATOM 784 N TRP A 52 -5.511 8.310 5.547 1.00 0.00 N ATOM 785 CA TRP A 52 -4.304 8.271 4.730 1.00 0.00 C ATOM 786 C TRP A 52 -3.737 6.856 4.664 1.00 0.00 C ATOM 787 O TRP A 52 -3.984 6.037 5.550 1.00 0.00 O ATOM 788 CB TRP A 52 -3.252 9.229 5.291 1.00 0.00 C ATOM 789 CG TRP A 52 -3.700 10.659 5.306 1.00 0.00 C ATOM 790 CD1 TRP A 52 -4.510 11.254 6.230 1.00 0.00 C ATOM 791 CD2 TRP A 52 -3.364 11.673 4.352 1.00 0.00 C ATOM 792 NE1 TRP A 52 -4.698 12.577 5.908 1.00 0.00 N ATOM 793 CE2 TRP A 52 -4.004 12.858 4.761 1.00 0.00 C ATOM 794 CE3 TRP A 52 -2.582 11.694 3.194 1.00 0.00 C ATOM 795 CZ2 TRP A 52 -3.887 14.050 4.051 1.00 0.00 C ATOM 796 CZ3 TRP A 52 -2.467 12.878 2.490 1.00 0.00 C ATOM 797 CH2 TRP A 52 -3.116 14.043 2.920 1.00 0.00 C ATOM 0 H TRP A 52 -5.356 8.592 6.515 1.00 0.00 H new ATOM 0 HA TRP A 52 -4.569 8.584 3.720 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.998 8.924 6.306 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.342 9.147 4.697 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -4.940 10.758 7.088 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -5.263 13.242 6.437 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.077 10.802 2.855 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -4.387 14.949 4.381 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -1.866 12.906 1.593 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -3.006 14.953 2.348 1.00 0.00 H new ATOM 808 N TYR A 53 -2.977 6.576 3.612 1.00 0.00 N ATOM 809 CA TYR A 53 -2.377 5.259 3.431 1.00 0.00 C ATOM 810 C TYR A 53 -0.926 5.379 2.977 1.00 0.00 C ATOM 811 O TYR A 53 -0.617 6.111 2.037 1.00 0.00 O ATOM 812 CB TYR A 53 -3.178 4.447 2.411 1.00 0.00 C ATOM 813 CG TYR A 53 -4.327 3.675 3.019 1.00 0.00 C ATOM 814 CD1 TYR A 53 -4.099 2.676 3.957 1.00 0.00 C ATOM 815 CD2 TYR A 53 -5.640 3.944 2.654 1.00 0.00 C ATOM 816 CE1 TYR A 53 -5.146 1.968 4.515 1.00 0.00 C ATOM 817 CE2 TYR A 53 -6.692 3.242 3.207 1.00 0.00 C ATOM 818 CZ TYR A 53 -6.442 2.255 4.137 1.00 0.00 C ATOM 819 OH TYR A 53 -7.487 1.551 4.689 1.00 0.00 O ATOM 0 H TYR A 53 -2.761 7.243 2.871 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.396 4.744 4.391 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -3.568 5.121 1.648 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.508 3.749 1.908 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -3.086 2.449 4.255 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -5.841 4.715 1.925 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -4.951 1.194 5.243 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -7.707 3.465 2.912 1.00 0.00 H new ATOM 0 HH TYR A 53 -8.333 1.876 4.317 1.00 0.00 H new ATOM 829 N GLU A 54 -0.040 4.654 3.652 1.00 0.00 N ATOM 830 CA GLU A 54 1.379 4.679 3.318 1.00 0.00 C ATOM 831 C GLU A 54 1.767 3.452 2.499 1.00 0.00 C ATOM 832 O GLU A 54 1.595 2.316 2.941 1.00 0.00 O ATOM 833 CB GLU A 54 2.225 4.743 4.593 1.00 0.00 C ATOM 834 CG GLU A 54 3.718 4.623 4.339 1.00 0.00 C ATOM 835 CD GLU A 54 4.534 4.691 5.616 1.00 0.00 C ATOM 836 OE1 GLU A 54 4.329 3.830 6.496 1.00 0.00 O ATOM 837 OE2 GLU A 54 5.376 5.605 5.734 1.00 0.00 O ATOM 0 H GLU A 54 -0.279 4.043 4.433 1.00 0.00 H new ATOM 0 HA GLU A 54 1.569 5.569 2.719 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.026 5.685 5.104 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.914 3.944 5.266 1.00 0.00 H new ATOM 0 HG2 GLU A 54 3.922 3.680 3.832 1.00 0.00 H new ATOM 0 HG3 GLU A 54 4.034 5.421 3.667 1.00 0.00 H new ATOM 844 N GLY A 55 2.292 3.689 1.300 1.00 0.00 N ATOM 845 CA GLY A 55 2.696 2.595 0.437 1.00 0.00 C ATOM 846 C GLY A 55 3.996 2.878 -0.288 1.00 0.00 C ATOM 847 O GLY A 55 4.791 3.710 0.150 1.00 0.00 O ATOM 0 H GLY A 55 2.444 4.620 0.911 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.805 1.688 1.032 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.910 2.404 -0.294 1.00 0.00 H new ATOM 851 N ARG A 56 4.215 2.184 -1.401 1.00 0.00 N ATOM 852 CA ARG A 56 5.430 2.363 -2.186 1.00 0.00 C ATOM 853 C ARG A 56 5.185 2.012 -3.651 1.00 0.00 C ATOM 854 O ARG A 56 4.343 1.172 -3.967 1.00 0.00 O ATOM 855 CB ARG A 56 6.558 1.495 -1.624 1.00 0.00 C ATOM 856 CG ARG A 56 6.391 0.014 -1.918 1.00 0.00 C ATOM 857 CD ARG A 56 7.736 -0.687 -2.032 1.00 0.00 C ATOM 858 NE ARG A 56 8.215 -1.166 -0.738 1.00 0.00 N ATOM 859 CZ ARG A 56 9.475 -1.520 -0.506 1.00 0.00 C ATOM 860 NH1 ARG A 56 10.376 -1.448 -1.476 1.00 0.00 N ATOM 861 NH2 ARG A 56 9.834 -1.946 0.697 1.00 0.00 N ATOM 0 H ARG A 56 3.567 1.493 -1.779 1.00 0.00 H new ATOM 0 HA ARG A 56 5.723 3.411 -2.124 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.507 1.834 -2.039 1.00 0.00 H new ATOM 0 HB3 ARG A 56 6.612 1.639 -0.545 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.803 -0.451 -1.127 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.833 -0.113 -2.846 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.649 -1.528 -2.720 1.00 0.00 H new ATOM 0 HD3 ARG A 56 8.468 -0.000 -2.458 1.00 0.00 H new ATOM 0 HE ARG A 56 7.546 -1.232 0.029 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.103 -1.120 -2.403 1.00 0.00 H new ATOM 0 HH12 ARG A 56 11.342 -1.720 -1.296 1.00 0.00 H new ATOM 0 HH21 ARG A 56 9.143 -2.002 1.445 1.00 0.00 H new ATOM 0 HH22 ARG A 56 10.801 -2.218 0.874 1.00 0.00 H new ATOM 875 N ILE A 57 5.928 2.663 -4.541 1.00 0.00 N ATOM 876 CA ILE A 57 5.793 2.420 -5.972 1.00 0.00 C ATOM 877 C ILE A 57 7.061 1.800 -6.547 1.00 0.00 C ATOM 878 O ILE A 57 7.789 2.439 -7.308 1.00 0.00 O ATOM 879 CB ILE A 57 5.478 3.720 -6.736 1.00 0.00 C ATOM 880 CG1 ILE A 57 4.226 4.386 -6.160 1.00 0.00 C ATOM 881 CG2 ILE A 57 5.296 3.432 -8.219 1.00 0.00 C ATOM 882 CD1 ILE A 57 2.966 3.569 -6.346 1.00 0.00 C ATOM 0 H ILE A 57 6.629 3.362 -4.296 1.00 0.00 H new ATOM 0 HA ILE A 57 4.963 1.724 -6.097 1.00 0.00 H new ATOM 0 HB ILE A 57 6.318 4.405 -6.619 1.00 0.00 H new ATOM 0 HG12 ILE A 57 4.378 4.567 -5.096 1.00 0.00 H new ATOM 0 HG13 ILE A 57 4.092 5.359 -6.633 1.00 0.00 H new ATOM 0 HG21 ILE A 57 5.074 4.360 -8.745 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.212 2.997 -8.620 1.00 0.00 H new ATOM 0 HG23 ILE A 57 4.472 2.732 -8.355 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.119 4.102 -5.914 1.00 0.00 H new ATOM 0 HD12 ILE A 57 2.790 3.409 -7.410 1.00 0.00 H new ATOM 0 HD13 ILE A 57 3.080 2.606 -5.849 1.00 0.00 H new ATOM 894 N THR A 58 7.322 0.550 -6.179 1.00 0.00 N ATOM 895 CA THR A 58 8.502 -0.158 -6.659 1.00 0.00 C ATOM 896 C THR A 58 8.828 0.228 -8.097 1.00 0.00 C ATOM 897 O THR A 58 9.956 0.611 -8.406 1.00 0.00 O ATOM 898 CB THR A 58 8.313 -1.685 -6.579 1.00 0.00 C ATOM 899 OG1 THR A 58 8.237 -2.099 -5.210 1.00 0.00 O ATOM 900 CG2 THR A 58 9.458 -2.409 -7.270 1.00 0.00 C ATOM 0 H THR A 58 6.731 0.007 -5.549 1.00 0.00 H new ATOM 0 HA THR A 58 9.329 0.132 -6.012 1.00 0.00 H new ATOM 0 HB THR A 58 7.383 -1.940 -7.087 1.00 0.00 H new ATOM 0 HG1 THR A 58 8.115 -3.071 -5.168 1.00 0.00 H new ATOM 0 HG21 THR A 58 9.302 -3.486 -7.200 1.00 0.00 H new ATOM 0 HG22 THR A 58 9.494 -2.115 -8.319 1.00 0.00 H new ATOM 0 HG23 THR A 58 10.399 -2.146 -6.787 1.00 0.00 H new ATOM 908 N GLY A 59 7.834 0.124 -8.973 1.00 0.00 N ATOM 909 CA GLY A 59 8.035 0.467 -10.369 1.00 0.00 C ATOM 910 C GLY A 59 9.003 1.620 -10.548 1.00 0.00 C ATOM 911 O GLY A 59 9.881 1.576 -11.410 1.00 0.00 O ATOM 0 H GLY A 59 6.892 -0.192 -8.741 1.00 0.00 H new ATOM 0 HA2 GLY A 59 8.410 -0.405 -10.904 1.00 0.00 H new ATOM 0 HA3 GLY A 59 7.077 0.728 -10.818 1.00 0.00 H new ATOM 915 N THR A 60 8.843 2.658 -9.733 1.00 0.00 N ATOM 916 CA THR A 60 9.707 3.829 -9.807 1.00 0.00 C ATOM 917 C THR A 60 10.763 3.805 -8.708 1.00 0.00 C ATOM 918 O THR A 60 11.942 4.052 -8.960 1.00 0.00 O ATOM 919 CB THR A 60 8.897 5.134 -9.695 1.00 0.00 C ATOM 920 OG1 THR A 60 8.247 5.199 -8.421 1.00 0.00 O ATOM 921 CG2 THR A 60 7.860 5.224 -10.804 1.00 0.00 C ATOM 0 H THR A 60 8.122 2.711 -9.013 1.00 0.00 H new ATOM 0 HA THR A 60 10.198 3.797 -10.780 1.00 0.00 H new ATOM 0 HB THR A 60 9.586 5.973 -9.794 1.00 0.00 H new ATOM 0 HG1 THR A 60 7.735 6.032 -8.357 1.00 0.00 H new ATOM 0 HG21 THR A 60 7.300 6.154 -10.704 1.00 0.00 H new ATOM 0 HG22 THR A 60 8.360 5.204 -11.772 1.00 0.00 H new ATOM 0 HG23 THR A 60 7.175 4.379 -10.731 1.00 0.00 H new ATOM 929 N GLY A 61 10.333 3.502 -7.486 1.00 0.00 N ATOM 930 CA GLY A 61 11.255 3.450 -6.367 1.00 0.00 C ATOM 931 C GLY A 61 10.982 4.531 -5.340 1.00 0.00 C ATOM 932 O GLY A 61 11.872 4.913 -4.581 1.00 0.00 O ATOM 0 H GLY A 61 9.363 3.292 -7.252 1.00 0.00 H new ATOM 0 HA2 GLY A 61 11.186 2.473 -5.889 1.00 0.00 H new ATOM 0 HA3 GLY A 61 12.275 3.553 -6.736 1.00 0.00 H new ATOM 936 N ARG A 62 9.748 5.026 -5.318 1.00 0.00 N ATOM 937 CA ARG A 62 9.362 6.071 -4.379 1.00 0.00 C ATOM 938 C ARG A 62 8.529 5.496 -3.237 1.00 0.00 C ATOM 939 O ARG A 62 8.196 4.311 -3.235 1.00 0.00 O ATOM 940 CB ARG A 62 8.573 7.166 -5.098 1.00 0.00 C ATOM 941 CG ARG A 62 9.273 7.710 -6.333 1.00 0.00 C ATOM 942 CD ARG A 62 8.374 8.660 -7.110 1.00 0.00 C ATOM 943 NE ARG A 62 8.502 10.039 -6.646 1.00 0.00 N ATOM 944 CZ ARG A 62 9.624 10.744 -6.741 1.00 0.00 C ATOM 945 NH1 ARG A 62 10.707 10.204 -7.280 1.00 0.00 N ATOM 946 NH2 ARG A 62 9.662 11.993 -6.296 1.00 0.00 N ATOM 0 H ARG A 62 9.000 4.720 -5.940 1.00 0.00 H new ATOM 0 HA ARG A 62 10.272 6.502 -3.961 1.00 0.00 H new ATOM 0 HB2 ARG A 62 7.599 6.770 -5.387 1.00 0.00 H new ATOM 0 HB3 ARG A 62 8.390 7.986 -4.404 1.00 0.00 H new ATOM 0 HG2 ARG A 62 10.184 8.230 -6.037 1.00 0.00 H new ATOM 0 HG3 ARG A 62 9.573 6.883 -6.977 1.00 0.00 H new ATOM 0 HD2 ARG A 62 8.624 8.610 -8.170 1.00 0.00 H new ATOM 0 HD3 ARG A 62 7.337 8.339 -7.011 1.00 0.00 H new ATOM 0 HE ARG A 62 7.686 10.485 -6.226 1.00 0.00 H new ATOM 0 HH11 ARG A 62 10.681 9.244 -7.624 1.00 0.00 H new ATOM 0 HH12 ARG A 62 11.567 10.748 -7.351 1.00 0.00 H new ATOM 0 HH21 ARG A 62 8.830 12.412 -5.881 1.00 0.00 H new ATOM 0 HH22 ARG A 62 10.523 12.534 -6.369 1.00 0.00 H new ATOM 960 N GLN A 63 8.197 6.343 -2.268 1.00 0.00 N ATOM 961 CA GLN A 63 7.404 5.918 -1.121 1.00 0.00 C ATOM 962 C GLN A 63 6.808 7.120 -0.395 1.00 0.00 C ATOM 963 O GLN A 63 7.418 8.187 -0.334 1.00 0.00 O ATOM 964 CB GLN A 63 8.264 5.100 -0.155 1.00 0.00 C ATOM 965 CG GLN A 63 7.587 4.825 1.178 1.00 0.00 C ATOM 966 CD GLN A 63 8.568 4.404 2.255 1.00 0.00 C ATOM 967 OE1 GLN A 63 9.622 5.018 2.425 1.00 0.00 O ATOM 968 NE2 GLN A 63 8.226 3.353 2.990 1.00 0.00 N ATOM 0 H GLN A 63 8.465 7.327 -2.255 1.00 0.00 H new ATOM 0 HA GLN A 63 6.587 5.296 -1.487 1.00 0.00 H new ATOM 0 HB2 GLN A 63 8.521 4.151 -0.625 1.00 0.00 H new ATOM 0 HB3 GLN A 63 9.199 5.631 0.024 1.00 0.00 H new ATOM 0 HG2 GLN A 63 7.058 5.720 1.504 1.00 0.00 H new ATOM 0 HG3 GLN A 63 6.839 4.043 1.047 1.00 0.00 H new ATOM 0 HE21 GLN A 63 7.343 2.874 2.815 1.00 0.00 H new ATOM 0 HE22 GLN A 63 8.846 3.025 3.730 1.00 0.00 H new ATOM 977 N GLY A 64 5.610 6.939 0.153 1.00 0.00 N ATOM 978 CA GLY A 64 4.951 8.018 0.866 1.00 0.00 C ATOM 979 C GLY A 64 3.512 7.689 1.212 1.00 0.00 C ATOM 980 O GLY A 64 3.078 6.546 1.071 1.00 0.00 O ATOM 0 H GLY A 64 5.085 6.065 0.116 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.502 8.234 1.782 1.00 0.00 H new ATOM 0 HA3 GLY A 64 4.978 8.922 0.257 1.00 0.00 H new ATOM 984 N ILE A 65 2.771 8.694 1.668 1.00 0.00 N ATOM 985 CA ILE A 65 1.373 8.506 2.036 1.00 0.00 C ATOM 986 C ILE A 65 0.443 9.033 0.948 1.00 0.00 C ATOM 987 O ILE A 65 0.876 9.729 0.030 1.00 0.00 O ATOM 988 CB ILE A 65 1.041 9.209 3.365 1.00 0.00 C ATOM 989 CG1 ILE A 65 1.377 10.699 3.276 1.00 0.00 C ATOM 990 CG2 ILE A 65 1.797 8.557 4.513 1.00 0.00 C ATOM 991 CD1 ILE A 65 0.637 11.546 4.289 1.00 0.00 C ATOM 0 H ILE A 65 3.115 9.646 1.791 1.00 0.00 H new ATOM 0 HA ILE A 65 1.219 7.433 2.154 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.027 9.107 3.556 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.450 10.831 3.418 1.00 0.00 H new ATOM 0 HG13 ILE A 65 1.142 11.057 2.274 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.552 9.065 5.445 1.00 0.00 H new ATOM 0 HG22 ILE A 65 1.513 7.507 4.586 1.00 0.00 H new ATOM 0 HG23 ILE A 65 2.869 8.631 4.331 1.00 0.00 H new ATOM 0 HD11 ILE A 65 0.924 12.591 4.168 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.437 11.444 4.133 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.891 11.214 5.296 1.00 0.00 H new ATOM 1003 N PHE A 66 -0.839 8.696 1.060 1.00 0.00 N ATOM 1004 CA PHE A 66 -1.831 9.136 0.086 1.00 0.00 C ATOM 1005 C PHE A 66 -3.245 8.926 0.619 1.00 0.00 C ATOM 1006 O PHE A 66 -3.492 8.083 1.481 1.00 0.00 O ATOM 1007 CB PHE A 66 -1.653 8.381 -1.232 1.00 0.00 C ATOM 1008 CG PHE A 66 -1.500 6.897 -1.057 1.00 0.00 C ATOM 1009 CD1 PHE A 66 -2.610 6.090 -0.867 1.00 0.00 C ATOM 1010 CD2 PHE A 66 -0.246 6.309 -1.081 1.00 0.00 C ATOM 1011 CE1 PHE A 66 -2.473 4.725 -0.706 1.00 0.00 C ATOM 1012 CE2 PHE A 66 -0.103 4.944 -0.921 1.00 0.00 C ATOM 1013 CZ PHE A 66 -1.218 4.151 -0.732 1.00 0.00 C ATOM 0 H PHE A 66 -1.214 8.121 1.814 1.00 0.00 H new ATOM 0 HA PHE A 66 -1.682 10.201 -0.091 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -2.513 8.576 -1.872 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -0.776 8.770 -1.749 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -3.594 6.534 -0.844 1.00 0.00 H new ATOM 0 HD2 PHE A 66 0.630 6.924 -1.226 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -3.347 4.108 -0.560 1.00 0.00 H new ATOM 0 HE2 PHE A 66 0.880 4.497 -0.944 1.00 0.00 H new ATOM 0 HZ PHE A 66 -1.108 3.084 -0.605 1.00 0.00 H new ATOM 1023 N PRO A 67 -4.198 9.713 0.095 1.00 0.00 N ATOM 1024 CA PRO A 67 -5.603 9.633 0.502 1.00 0.00 C ATOM 1025 C PRO A 67 -6.271 8.345 0.032 1.00 0.00 C ATOM 1026 O PRO A 67 -6.021 7.874 -1.077 1.00 0.00 O ATOM 1027 CB PRO A 67 -6.240 10.845 -0.182 1.00 0.00 C ATOM 1028 CG PRO A 67 -5.367 11.119 -1.358 1.00 0.00 C ATOM 1029 CD PRO A 67 -3.975 10.740 -0.937 1.00 0.00 C ATOM 0 HA PRO A 67 -5.713 9.631 1.586 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -7.264 10.633 -0.490 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.280 11.703 0.489 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -5.685 10.538 -2.224 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -5.416 12.170 -1.644 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.395 10.350 -1.773 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.428 11.596 -0.541 1.00 0.00 H new ATOM 1037 N ALA A 68 -7.120 7.779 0.883 1.00 0.00 N ATOM 1038 CA ALA A 68 -7.824 6.547 0.554 1.00 0.00 C ATOM 1039 C ALA A 68 -8.978 6.814 -0.407 1.00 0.00 C ATOM 1040 O ALA A 68 -9.500 5.894 -1.037 1.00 0.00 O ATOM 1041 CB ALA A 68 -8.336 5.876 1.821 1.00 0.00 C ATOM 0 H ALA A 68 -7.337 8.155 1.806 1.00 0.00 H new ATOM 0 HA ALA A 68 -7.120 5.877 0.060 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -8.860 4.957 1.560 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -7.495 5.641 2.474 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -9.020 6.549 2.338 1.00 0.00 H new ATOM 1047 N SER A 69 -9.372 8.079 -0.515 1.00 0.00 N ATOM 1048 CA SER A 69 -10.467 8.467 -1.396 1.00 0.00 C ATOM 1049 C SER A 69 -9.972 8.658 -2.826 1.00 0.00 C ATOM 1050 O SER A 69 -10.611 9.335 -3.632 1.00 0.00 O ATOM 1051 CB SER A 69 -11.121 9.756 -0.895 1.00 0.00 C ATOM 1052 OG SER A 69 -12.354 9.992 -1.554 1.00 0.00 O ATOM 0 H SER A 69 -8.949 8.853 -0.003 1.00 0.00 H new ATOM 0 HA SER A 69 -11.207 7.666 -1.389 1.00 0.00 H new ATOM 0 HB2 SER A 69 -11.287 9.689 0.180 1.00 0.00 H new ATOM 0 HB3 SER A 69 -10.449 10.597 -1.062 1.00 0.00 H new ATOM 0 HG SER A 69 -12.252 9.815 -2.512 1.00 0.00 H new ATOM 1058 N TYR A 70 -8.829 8.055 -3.135 1.00 0.00 N ATOM 1059 CA TYR A 70 -8.245 8.160 -4.467 1.00 0.00 C ATOM 1060 C TYR A 70 -7.942 6.778 -5.040 1.00 0.00 C ATOM 1061 O TYR A 70 -7.964 6.579 -6.254 1.00 0.00 O ATOM 1062 CB TYR A 70 -6.965 8.996 -4.422 1.00 0.00 C ATOM 1063 CG TYR A 70 -7.210 10.462 -4.141 1.00 0.00 C ATOM 1064 CD1 TYR A 70 -7.865 10.869 -2.985 1.00 0.00 C ATOM 1065 CD2 TYR A 70 -6.785 11.441 -5.032 1.00 0.00 C ATOM 1066 CE1 TYR A 70 -8.091 12.206 -2.725 1.00 0.00 C ATOM 1067 CE2 TYR A 70 -7.005 12.780 -4.780 1.00 0.00 C ATOM 1068 CZ TYR A 70 -7.659 13.159 -3.625 1.00 0.00 C ATOM 1069 OH TYR A 70 -7.881 14.492 -3.370 1.00 0.00 O ATOM 0 H TYR A 70 -8.289 7.489 -2.481 1.00 0.00 H new ATOM 0 HA TYR A 70 -8.970 8.652 -5.115 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -6.304 8.593 -3.655 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -6.444 8.899 -5.374 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -8.203 10.126 -2.277 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -6.274 11.149 -5.937 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -8.603 12.505 -1.822 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -6.667 13.527 -5.483 1.00 0.00 H new ATOM 0 HH TYR A 70 -7.514 15.031 -4.102 1.00 0.00 H new ATOM 1079 N VAL A 71 -7.662 5.827 -4.155 1.00 0.00 N ATOM 1080 CA VAL A 71 -7.355 4.463 -4.569 1.00 0.00 C ATOM 1081 C VAL A 71 -8.376 3.477 -4.011 1.00 0.00 C ATOM 1082 O VAL A 71 -9.138 3.807 -3.101 1.00 0.00 O ATOM 1083 CB VAL A 71 -5.947 4.040 -4.114 1.00 0.00 C ATOM 1084 CG1 VAL A 71 -4.902 5.013 -4.638 1.00 0.00 C ATOM 1085 CG2 VAL A 71 -5.884 3.942 -2.598 1.00 0.00 C ATOM 0 H VAL A 71 -7.641 5.976 -3.146 1.00 0.00 H new ATOM 0 HA VAL A 71 -7.395 4.447 -5.658 1.00 0.00 H new ATOM 0 HB VAL A 71 -5.731 3.055 -4.528 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -3.913 4.698 -4.306 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -4.932 5.027 -5.727 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -5.111 6.012 -4.256 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -4.881 3.642 -2.294 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -6.121 4.912 -2.161 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -6.605 3.202 -2.251 1.00 0.00 H new ATOM 1095 N GLN A 72 -8.383 2.267 -4.560 1.00 0.00 N ATOM 1096 CA GLN A 72 -9.311 1.233 -4.116 1.00 0.00 C ATOM 1097 C GLN A 72 -8.604 0.212 -3.231 1.00 0.00 C ATOM 1098 O GLN A 72 -7.618 -0.403 -3.639 1.00 0.00 O ATOM 1099 CB GLN A 72 -9.941 0.532 -5.320 1.00 0.00 C ATOM 1100 CG GLN A 72 -10.959 -0.532 -4.941 1.00 0.00 C ATOM 1101 CD GLN A 72 -11.906 -0.864 -6.078 1.00 0.00 C ATOM 1102 OE1 GLN A 72 -11.514 -0.880 -7.245 1.00 0.00 O ATOM 1103 NE2 GLN A 72 -13.163 -1.132 -5.742 1.00 0.00 N ATOM 0 H GLN A 72 -7.757 1.978 -5.312 1.00 0.00 H new ATOM 0 HA GLN A 72 -10.097 1.712 -3.532 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -10.425 1.277 -5.952 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -9.152 0.073 -5.916 1.00 0.00 H new ATOM 0 HG2 GLN A 72 -10.436 -1.437 -4.633 1.00 0.00 H new ATOM 0 HG3 GLN A 72 -11.535 -0.189 -4.082 1.00 0.00 H new ATOM 0 HE21 GLN A 72 -13.445 -1.107 -4.762 1.00 0.00 H new ATOM 0 HE22 GLN A 72 -13.846 -1.362 -6.464 1.00 0.00 H new ATOM 1112 N VAL A 73 -9.114 0.036 -2.016 1.00 0.00 N ATOM 1113 CA VAL A 73 -8.531 -0.912 -1.072 1.00 0.00 C ATOM 1114 C VAL A 73 -9.195 -2.279 -1.187 1.00 0.00 C ATOM 1115 O VAL A 73 -10.377 -2.434 -0.881 1.00 0.00 O ATOM 1116 CB VAL A 73 -8.661 -0.410 0.378 1.00 0.00 C ATOM 1117 CG1 VAL A 73 -8.089 -1.432 1.349 1.00 0.00 C ATOM 1118 CG2 VAL A 73 -7.969 0.936 0.540 1.00 0.00 C ATOM 0 H VAL A 73 -9.929 0.537 -1.662 1.00 0.00 H new ATOM 0 HA VAL A 73 -7.474 -1.002 -1.324 1.00 0.00 H new ATOM 0 HB VAL A 73 -9.719 -0.279 0.606 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -8.189 -1.061 2.369 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -8.632 -2.372 1.250 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -7.035 -1.597 1.125 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -8.071 1.276 1.571 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -6.912 0.834 0.294 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -8.428 1.664 -0.129 1.00 0.00 H new ATOM 1128 N SER A 74 -8.426 -3.269 -1.629 1.00 0.00 N ATOM 1129 CA SER A 74 -8.940 -4.624 -1.788 1.00 0.00 C ATOM 1130 C SER A 74 -8.539 -5.499 -0.604 1.00 0.00 C ATOM 1131 O SER A 74 -9.309 -6.350 -0.158 1.00 0.00 O ATOM 1132 CB SER A 74 -8.424 -5.239 -3.089 1.00 0.00 C ATOM 1133 OG SER A 74 -7.026 -5.048 -3.225 1.00 0.00 O ATOM 0 H SER A 74 -7.444 -3.158 -1.883 1.00 0.00 H new ATOM 0 HA SER A 74 -10.028 -4.571 -1.827 1.00 0.00 H new ATOM 0 HB2 SER A 74 -8.652 -6.305 -3.106 1.00 0.00 H new ATOM 0 HB3 SER A 74 -8.940 -4.789 -3.937 1.00 0.00 H new ATOM 0 HG SER A 74 -6.721 -5.452 -4.064 1.00 0.00 H new ATOM 1139 N ARG A 75 -7.328 -5.283 -0.101 1.00 0.00 N ATOM 1140 CA ARG A 75 -6.822 -6.053 1.030 1.00 0.00 C ATOM 1141 C ARG A 75 -6.159 -5.139 2.057 1.00 0.00 C ATOM 1142 O ARG A 75 -4.989 -4.783 1.921 1.00 0.00 O ATOM 1143 CB ARG A 75 -5.823 -7.108 0.551 1.00 0.00 C ATOM 1144 CG ARG A 75 -5.529 -8.183 1.584 1.00 0.00 C ATOM 1145 CD ARG A 75 -4.406 -9.101 1.129 1.00 0.00 C ATOM 1146 NE ARG A 75 -4.338 -10.320 1.930 1.00 0.00 N ATOM 1147 CZ ARG A 75 -3.703 -10.402 3.093 1.00 0.00 C ATOM 1148 NH1 ARG A 75 -3.083 -9.339 3.589 1.00 0.00 N ATOM 1149 NH2 ARG A 75 -3.685 -11.547 3.763 1.00 0.00 N ATOM 0 H ARG A 75 -6.679 -4.582 -0.458 1.00 0.00 H new ATOM 0 HA ARG A 75 -7.667 -6.552 1.504 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -6.211 -7.580 -0.352 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -4.890 -6.615 0.277 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -5.257 -7.715 2.530 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -6.429 -8.770 1.766 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -4.554 -9.363 0.081 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -3.456 -8.571 1.194 1.00 0.00 H new ATOM 0 HE ARG A 75 -4.804 -11.155 1.576 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -3.094 -8.457 3.077 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -2.596 -9.404 4.483 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -4.160 -12.367 3.385 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -3.196 -11.608 4.656 1.00 0.00 H new ATOM 1163 N GLU A 76 -6.916 -4.761 3.082 1.00 0.00 N ATOM 1164 CA GLU A 76 -6.401 -3.887 4.130 1.00 0.00 C ATOM 1165 C GLU A 76 -5.089 -4.426 4.692 1.00 0.00 C ATOM 1166 O GLU A 76 -4.885 -5.635 4.809 1.00 0.00 O ATOM 1167 CB GLU A 76 -7.430 -3.741 5.254 1.00 0.00 C ATOM 1168 CG GLU A 76 -8.656 -2.937 4.856 1.00 0.00 C ATOM 1169 CD GLU A 76 -9.580 -3.702 3.929 1.00 0.00 C ATOM 1170 OE1 GLU A 76 -9.666 -4.940 4.065 1.00 0.00 O ATOM 1171 OE2 GLU A 76 -10.218 -3.060 3.068 1.00 0.00 O ATOM 0 H GLU A 76 -7.887 -5.046 3.209 1.00 0.00 H new ATOM 0 HA GLU A 76 -6.212 -2.907 3.691 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -7.746 -4.733 5.577 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -6.955 -3.263 6.110 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -9.204 -2.650 5.753 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -8.339 -2.016 4.367 1.00 0.00 H new ATOM 1178 N PRO A 77 -4.178 -3.509 5.049 1.00 0.00 N ATOM 1179 CA PRO A 77 -2.870 -3.868 5.605 1.00 0.00 C ATOM 1180 C PRO A 77 -2.977 -4.451 7.010 1.00 0.00 C ATOM 1181 O PRO A 77 -3.413 -3.774 7.941 1.00 0.00 O ATOM 1182 CB PRO A 77 -2.119 -2.535 5.635 1.00 0.00 C ATOM 1183 CG PRO A 77 -3.189 -1.500 5.710 1.00 0.00 C ATOM 1184 CD PRO A 77 -4.354 -2.051 4.937 1.00 0.00 C ATOM 0 HA PRO A 77 -2.374 -4.639 5.015 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -1.450 -2.476 6.494 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -1.505 -2.406 4.744 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -3.467 -1.301 6.745 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -2.849 -0.556 5.284 1.00 0.00 H new ATOM 0 HD2 PRO A 77 -5.306 -1.727 5.359 1.00 0.00 H new ATOM 0 HD3 PRO A 77 -4.338 -1.723 3.898 1.00 0.00 H new