USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 451 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 18 TYR OH : rot -39:sc= -0.0479 USER MOD Set 1.2: A 75 GLN :FLIP amide:sc= 0.00618 F(o=-0.9,f=-0.042) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0.762 K(o=0.76,f=0) USER MOD Single : A 26 THR OG1 : rot 136:sc= -0.273 USER MOD Single : A 38 ASN :FLIP amide:sc= -0.365 F(o=-4.2!,f=-0.36) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -1.59 X(o=-1.6,f=-1.2) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -0.645 K(o=-0.65,f=-1.9) USER MOD Single : A 51 SER OG : rot -29:sc= 0.143 USER MOD Single : A 52 THR OG1 : rot 55:sc= 0.0192 USER MOD Single : A 58 GLN : amide:sc= 0.825 K(o=0.83,f=-0.15) USER MOD Single : A 70 GLN :FLIP amide:sc= -1.3 F(o=-2.6!,f=-1.3) USER MOD Single : A 76 THR OG1 : rot -61:sc= 0.177 USER MOD ----------------------------------------------------------------- ATOM 197 N CYS A 14 -2.764 5.588 1.748 1.00 0.00 N ATOM 198 CA CYS A 14 -1.893 5.309 2.886 1.00 0.00 C ATOM 199 C CYS A 14 -1.742 6.532 3.771 1.00 0.00 C ATOM 200 O CYS A 14 -2.614 7.402 3.812 1.00 0.00 O ATOM 201 CB CYS A 14 -0.531 4.805 2.405 1.00 0.00 C ATOM 202 SG CYS A 14 0.644 6.108 1.928 1.00 0.00 S ATOM 0 HA CYS A 14 -2.355 4.525 3.486 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.083 4.204 3.196 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.685 4.145 1.551 1.00 0.00 H new ATOM 207 N SER A 15 -0.638 6.586 4.482 1.00 0.00 N ATOM 208 CA SER A 15 -0.376 7.688 5.400 1.00 0.00 C ATOM 209 C SER A 15 0.800 8.570 4.970 1.00 0.00 C ATOM 210 O SER A 15 1.169 8.620 3.801 1.00 0.00 O ATOM 211 CB SER A 15 -0.132 7.149 6.811 1.00 0.00 C ATOM 212 OG SER A 15 -1.075 6.146 7.147 1.00 0.00 O ATOM 0 H SER A 15 0.099 5.881 4.447 1.00 0.00 H new ATOM 0 HA SER A 15 -1.264 8.320 5.386 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.876 6.741 6.878 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.194 7.965 7.531 1.00 0.00 H new ATOM 0 HG SER A 15 -0.895 5.818 8.053 1.00 0.00 H new ATOM 218 N GLY A 16 1.340 9.258 5.981 1.00 0.00 N ATOM 219 CA GLY A 16 2.466 10.197 5.889 1.00 0.00 C ATOM 220 C GLY A 16 3.399 10.124 4.677 1.00 0.00 C ATOM 221 O GLY A 16 3.004 9.833 3.558 1.00 0.00 O ATOM 0 H GLY A 16 0.987 9.172 6.934 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.056 11.206 5.928 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.077 10.066 6.782 1.00 0.00 H new ATOM 225 N LEU A 17 4.647 10.499 4.956 1.00 0.00 N ATOM 226 CA LEU A 17 5.753 10.590 3.989 1.00 0.00 C ATOM 227 C LEU A 17 5.603 9.737 2.722 1.00 0.00 C ATOM 228 O LEU A 17 5.920 10.211 1.630 1.00 0.00 O ATOM 229 CB LEU A 17 7.047 10.191 4.711 1.00 0.00 C ATOM 230 CG LEU A 17 8.344 10.782 4.155 1.00 0.00 C ATOM 231 CD1 LEU A 17 8.718 10.142 2.828 1.00 0.00 C ATOM 232 CD2 LEU A 17 8.208 12.285 4.007 1.00 0.00 C ATOM 0 H LEU A 17 4.932 10.760 5.900 1.00 0.00 H new ATOM 0 HA LEU A 17 5.760 11.621 3.634 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.959 10.483 5.757 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.130 9.104 4.690 1.00 0.00 H new ATOM 0 HG LEU A 17 9.147 10.568 4.860 1.00 0.00 H new ATOM 0 HD11 LEU A 17 9.644 10.583 2.459 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.858 9.070 2.968 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.921 10.313 2.104 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.136 12.697 3.611 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.390 12.511 3.323 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.000 12.729 4.981 1.00 0.00 H new ATOM 244 N TYR A 18 5.123 8.511 2.836 1.00 0.00 N ATOM 245 CA TYR A 18 5.019 7.649 1.653 1.00 0.00 C ATOM 246 C TYR A 18 3.949 8.160 0.677 1.00 0.00 C ATOM 247 O TYR A 18 4.126 8.100 -0.539 1.00 0.00 O ATOM 248 CB TYR A 18 4.718 6.224 2.103 1.00 0.00 C ATOM 249 CG TYR A 18 5.357 5.873 3.427 1.00 0.00 C ATOM 250 CD1 TYR A 18 6.735 5.904 3.586 1.00 0.00 C ATOM 251 CD2 TYR A 18 4.575 5.527 4.522 1.00 0.00 C ATOM 252 CE1 TYR A 18 7.318 5.598 4.800 1.00 0.00 C ATOM 253 CE2 TYR A 18 5.152 5.221 5.740 1.00 0.00 C ATOM 254 CZ TYR A 18 6.523 5.258 5.873 1.00 0.00 C ATOM 255 OH TYR A 18 7.101 4.956 7.085 1.00 0.00 O ATOM 0 H TYR A 18 4.804 8.090 3.709 1.00 0.00 H new ATOM 0 HA TYR A 18 5.968 7.666 1.116 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.639 6.095 2.182 1.00 0.00 H new ATOM 0 HB3 TYR A 18 5.068 5.527 1.341 1.00 0.00 H new ATOM 0 HD1 TYR A 18 7.361 6.171 2.748 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.500 5.497 4.420 1.00 0.00 H new ATOM 0 HE1 TYR A 18 8.392 5.625 4.908 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.532 4.954 6.583 1.00 0.00 H new ATOM 0 HH TYR A 18 7.920 4.438 6.937 1.00 0.00 H new ATOM 265 N GLY A 19 2.866 8.686 1.230 1.00 0.00 N ATOM 266 CA GLY A 19 1.793 9.296 0.446 1.00 0.00 C ATOM 267 C GLY A 19 1.106 8.438 -0.623 1.00 0.00 C ATOM 268 O GLY A 19 -0.010 8.771 -1.021 1.00 0.00 O ATOM 0 H GLY A 19 2.703 8.704 2.237 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.027 9.641 1.140 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.199 10.180 -0.046 1.00 0.00 H new ATOM 272 N THR A 20 1.718 7.352 -1.105 1.00 0.00 N ATOM 273 CA THR A 20 1.075 6.562 -2.164 1.00 0.00 C ATOM 274 C THR A 20 1.025 5.068 -1.864 1.00 0.00 C ATOM 275 O THR A 20 2.057 4.410 -1.724 1.00 0.00 O ATOM 276 CB THR A 20 1.765 6.767 -3.523 1.00 0.00 C ATOM 277 OG1 THR A 20 1.769 8.157 -3.869 1.00 0.00 O ATOM 278 CG2 THR A 20 1.050 5.972 -4.604 1.00 0.00 C ATOM 0 H THR A 20 2.626 7.007 -0.794 1.00 0.00 H new ATOM 0 HA THR A 20 0.051 6.933 -2.205 1.00 0.00 H new ATOM 0 HB THR A 20 2.793 6.414 -3.446 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.212 8.277 -4.735 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.550 6.127 -5.560 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.072 4.912 -4.351 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.015 6.306 -4.677 1.00 0.00 H new ATOM 286 N ALA A 21 -0.192 4.537 -1.821 1.00 0.00 N ATOM 287 CA ALA A 21 -0.420 3.124 -1.536 1.00 0.00 C ATOM 288 C ALA A 21 0.066 2.243 -2.681 1.00 0.00 C ATOM 289 O ALA A 21 -0.403 2.369 -3.812 1.00 0.00 O ATOM 290 CB ALA A 21 -1.900 2.884 -1.279 1.00 0.00 C ATOM 0 H ALA A 21 -1.046 5.071 -1.982 1.00 0.00 H new ATOM 0 HA ALA A 21 0.150 2.858 -0.646 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.066 1.828 -1.067 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.223 3.481 -0.426 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.474 3.171 -2.160 1.00 0.00 H new ATOM 296 N GLN A 22 1.004 1.345 -2.384 1.00 0.00 N ATOM 297 CA GLN A 22 1.544 0.445 -3.397 1.00 0.00 C ATOM 298 C GLN A 22 1.712 -0.962 -2.836 1.00 0.00 C ATOM 299 O GLN A 22 1.329 -1.239 -1.700 1.00 0.00 O ATOM 300 CB GLN A 22 2.888 0.961 -3.918 1.00 0.00 C ATOM 301 CG GLN A 22 2.812 2.334 -4.569 1.00 0.00 C ATOM 302 CD GLN A 22 2.409 2.270 -6.029 1.00 0.00 C ATOM 303 OE1 GLN A 22 3.254 2.129 -6.913 1.00 0.00 O ATOM 304 NE2 GLN A 22 1.112 2.382 -6.292 1.00 0.00 N ATOM 0 H GLN A 22 1.403 1.223 -1.453 1.00 0.00 H new ATOM 0 HA GLN A 22 0.836 0.410 -4.225 1.00 0.00 H new ATOM 0 HB2 GLN A 22 3.596 1.001 -3.090 1.00 0.00 H new ATOM 0 HB3 GLN A 22 3.284 0.248 -4.642 1.00 0.00 H new ATOM 0 HG2 GLN A 22 2.095 2.950 -4.026 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.782 2.825 -4.486 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.445 2.497 -5.529 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.783 2.352 -7.257 1.00 0.00 H new ATOM 313 N CYS A 23 2.287 -1.850 -3.642 1.00 0.00 N ATOM 314 CA CYS A 23 2.504 -3.230 -3.229 1.00 0.00 C ATOM 315 C CYS A 23 3.794 -3.775 -3.834 1.00 0.00 C ATOM 316 O CYS A 23 4.054 -3.600 -5.025 1.00 0.00 O ATOM 317 CB CYS A 23 1.316 -4.092 -3.652 1.00 0.00 C ATOM 318 SG CYS A 23 1.006 -5.509 -2.555 1.00 0.00 S ATOM 0 H CYS A 23 2.611 -1.637 -4.585 1.00 0.00 H new ATOM 0 HA CYS A 23 2.596 -3.259 -2.143 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.422 -3.469 -3.687 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.488 -4.459 -4.664 1.00 0.00 H new ATOM 323 N CYS A 24 4.599 -4.440 -3.009 1.00 0.00 N ATOM 324 CA CYS A 24 5.868 -4.998 -3.463 1.00 0.00 C ATOM 325 C CYS A 24 6.220 -6.273 -2.701 1.00 0.00 C ATOM 326 O CYS A 24 5.674 -6.544 -1.632 1.00 0.00 O ATOM 327 CB CYS A 24 6.989 -3.969 -3.284 1.00 0.00 C ATOM 328 SG CYS A 24 6.692 -2.381 -4.126 1.00 0.00 S ATOM 0 H CYS A 24 4.394 -4.605 -2.023 1.00 0.00 H new ATOM 0 HA CYS A 24 5.763 -5.247 -4.519 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.127 -3.782 -2.219 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.920 -4.396 -3.656 1.00 0.00 H new ATOM 333 N ALA A 25 7.139 -7.048 -3.268 1.00 0.00 N ATOM 334 CA ALA A 25 7.591 -8.290 -2.660 1.00 0.00 C ATOM 335 C ALA A 25 8.872 -8.057 -1.874 1.00 0.00 C ATOM 336 O ALA A 25 9.477 -6.988 -1.960 1.00 0.00 O ATOM 337 CB ALA A 25 7.806 -9.352 -3.727 1.00 0.00 C ATOM 0 H ALA A 25 7.588 -6.832 -4.158 1.00 0.00 H new ATOM 0 HA ALA A 25 6.823 -8.642 -1.972 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.144 -10.276 -3.258 1.00 0.00 H new ATOM 0 HB2 ALA A 25 6.869 -9.534 -4.253 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.559 -9.008 -4.436 1.00 0.00 H new ATOM 343 N THR A 26 9.281 -9.058 -1.111 1.00 0.00 N ATOM 344 CA THR A 26 10.489 -8.947 -0.305 1.00 0.00 C ATOM 345 C THR A 26 11.409 -10.148 -0.499 1.00 0.00 C ATOM 346 O THR A 26 10.970 -11.220 -0.912 1.00 0.00 O ATOM 347 CB THR A 26 10.162 -8.796 1.190 1.00 0.00 C ATOM 348 OG1 THR A 26 11.349 -8.462 1.910 1.00 0.00 O ATOM 349 CG2 THR A 26 9.571 -10.076 1.753 1.00 0.00 C ATOM 0 H THR A 26 8.798 -9.953 -1.032 1.00 0.00 H new ATOM 0 HA THR A 26 11.004 -8.049 -0.647 1.00 0.00 H new ATOM 0 HB THR A 26 9.425 -8.000 1.299 1.00 0.00 H new ATOM 0 HG1 THR A 26 11.154 -7.742 2.545 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.350 -9.940 2.812 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.652 -10.318 1.219 1.00 0.00 H new ATOM 0 HG23 THR A 26 10.286 -10.890 1.634 1.00 0.00 H new ATOM 357 N ASP A 27 12.690 -9.954 -0.194 1.00 0.00 N ATOM 358 CA ASP A 27 13.683 -11.009 -0.343 1.00 0.00 C ATOM 359 C ASP A 27 13.670 -11.952 0.855 1.00 0.00 C ATOM 360 O ASP A 27 12.777 -11.890 1.700 1.00 0.00 O ATOM 361 CB ASP A 27 15.079 -10.402 -0.516 1.00 0.00 C ATOM 362 CG ASP A 27 15.741 -10.067 0.806 1.00 0.00 C ATOM 363 OD1 ASP A 27 15.169 -9.262 1.566 1.00 0.00 O ATOM 364 OD2 ASP A 27 16.831 -10.613 1.078 1.00 0.00 O ATOM 0 H ASP A 27 13.063 -9.073 0.159 1.00 0.00 H new ATOM 0 HA ASP A 27 13.429 -11.585 -1.233 1.00 0.00 H new ATOM 0 HB2 ASP A 27 15.709 -11.101 -1.066 1.00 0.00 H new ATOM 0 HB3 ASP A 27 15.005 -9.497 -1.120 1.00 0.00 H new ATOM 369 N VAL A 28 14.670 -12.819 0.914 1.00 0.00 N ATOM 370 CA VAL A 28 14.789 -13.792 1.992 1.00 0.00 C ATOM 371 C VAL A 28 14.974 -13.135 3.359 1.00 0.00 C ATOM 372 O VAL A 28 14.354 -13.546 4.341 1.00 0.00 O ATOM 373 CB VAL A 28 15.959 -14.756 1.737 1.00 0.00 C ATOM 374 CG1 VAL A 28 15.588 -15.736 0.641 1.00 0.00 C ATOM 375 CG2 VAL A 28 17.222 -13.990 1.372 1.00 0.00 C ATOM 0 H VAL A 28 15.417 -12.869 0.222 1.00 0.00 H new ATOM 0 HA VAL A 28 13.849 -14.344 2.005 1.00 0.00 H new ATOM 0 HB VAL A 28 16.161 -15.312 2.652 1.00 0.00 H new ATOM 0 HG11 VAL A 28 16.421 -16.417 0.464 1.00 0.00 H new ATOM 0 HG12 VAL A 28 14.711 -16.307 0.945 1.00 0.00 H new ATOM 0 HG13 VAL A 28 15.365 -15.190 -0.276 1.00 0.00 H new ATOM 0 HG21 VAL A 28 18.036 -14.693 1.196 1.00 0.00 H new ATOM 0 HG22 VAL A 28 17.045 -13.406 0.469 1.00 0.00 H new ATOM 0 HG23 VAL A 28 17.491 -13.321 2.189 1.00 0.00 H new ATOM 385 N LEU A 29 15.825 -12.115 3.420 1.00 0.00 N ATOM 386 CA LEU A 29 16.104 -11.427 4.676 1.00 0.00 C ATOM 387 C LEU A 29 14.990 -10.449 5.049 1.00 0.00 C ATOM 388 O LEU A 29 14.862 -10.060 6.211 1.00 0.00 O ATOM 389 CB LEU A 29 17.443 -10.701 4.576 1.00 0.00 C ATOM 390 CG LEU A 29 18.589 -11.570 4.064 1.00 0.00 C ATOM 391 CD1 LEU A 29 19.820 -10.722 3.789 1.00 0.00 C ATOM 392 CD2 LEU A 29 18.903 -12.668 5.067 1.00 0.00 C ATOM 0 H LEU A 29 16.333 -11.747 2.615 1.00 0.00 H new ATOM 0 HA LEU A 29 16.154 -12.174 5.468 1.00 0.00 H new ATOM 0 HB2 LEU A 29 17.329 -9.842 3.914 1.00 0.00 H new ATOM 0 HB3 LEU A 29 17.708 -10.313 5.560 1.00 0.00 H new ATOM 0 HG LEU A 29 18.283 -12.036 3.127 1.00 0.00 H new ATOM 0 HD11 LEU A 29 20.626 -11.359 3.425 1.00 0.00 H new ATOM 0 HD12 LEU A 29 19.583 -9.970 3.036 1.00 0.00 H new ATOM 0 HD13 LEU A 29 20.135 -10.228 4.708 1.00 0.00 H new ATOM 0 HD21 LEU A 29 19.722 -13.281 4.691 1.00 0.00 H new ATOM 0 HD22 LEU A 29 19.192 -12.220 6.018 1.00 0.00 H new ATOM 0 HD23 LEU A 29 18.021 -13.291 5.213 1.00 0.00 H new ATOM 404 N GLY A 30 14.188 -10.054 4.064 1.00 0.00 N ATOM 405 CA GLY A 30 13.093 -9.133 4.324 1.00 0.00 C ATOM 406 C GLY A 30 13.315 -7.749 3.734 1.00 0.00 C ATOM 407 O GLY A 30 12.380 -6.953 3.653 1.00 0.00 O ATOM 0 H GLY A 30 14.276 -10.354 3.093 1.00 0.00 H new ATOM 0 HA2 GLY A 30 12.172 -9.550 3.916 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.952 -9.042 5.401 1.00 0.00 H new ATOM 411 N VAL A 31 14.548 -7.448 3.334 1.00 0.00 N ATOM 412 CA VAL A 31 14.855 -6.151 2.742 1.00 0.00 C ATOM 413 C VAL A 31 14.961 -6.251 1.222 1.00 0.00 C ATOM 414 O VAL A 31 15.934 -6.795 0.697 1.00 0.00 O ATOM 415 CB VAL A 31 16.170 -5.574 3.302 1.00 0.00 C ATOM 416 CG1 VAL A 31 16.445 -4.196 2.716 1.00 0.00 C ATOM 417 CG2 VAL A 31 16.124 -5.515 4.821 1.00 0.00 C ATOM 0 H VAL A 31 15.345 -8.080 3.409 1.00 0.00 H new ATOM 0 HA VAL A 31 14.035 -5.482 3.003 1.00 0.00 H new ATOM 0 HB VAL A 31 16.986 -6.235 3.011 1.00 0.00 H new ATOM 0 HG11 VAL A 31 17.378 -3.807 3.124 1.00 0.00 H new ATOM 0 HG12 VAL A 31 16.527 -4.271 1.632 1.00 0.00 H new ATOM 0 HG13 VAL A 31 15.627 -3.522 2.972 1.00 0.00 H new ATOM 0 HG21 VAL A 31 17.061 -5.105 5.198 1.00 0.00 H new ATOM 0 HG22 VAL A 31 15.297 -4.878 5.136 1.00 0.00 H new ATOM 0 HG23 VAL A 31 15.981 -6.519 5.220 1.00 0.00 H new ATOM 427 N ALA A 32 13.963 -5.708 0.524 1.00 0.00 N ATOM 428 CA ALA A 32 13.937 -5.720 -0.937 1.00 0.00 C ATOM 429 C ALA A 32 12.644 -5.112 -1.473 1.00 0.00 C ATOM 430 O ALA A 32 11.580 -5.260 -0.872 1.00 0.00 O ATOM 431 CB ALA A 32 14.099 -7.138 -1.465 1.00 0.00 C ATOM 0 H ALA A 32 13.157 -5.252 0.952 1.00 0.00 H new ATOM 0 HA ALA A 32 14.773 -5.113 -1.286 1.00 0.00 H new ATOM 0 HB1 ALA A 32 14.077 -7.125 -2.555 1.00 0.00 H new ATOM 0 HB2 ALA A 32 15.051 -7.546 -1.126 1.00 0.00 H new ATOM 0 HB3 ALA A 32 13.285 -7.760 -1.093 1.00 0.00 H new ATOM 437 N ASP A 33 12.748 -4.428 -2.609 1.00 0.00 N ATOM 438 CA ASP A 33 11.594 -3.801 -3.246 1.00 0.00 C ATOM 439 C ASP A 33 11.349 -4.438 -4.612 1.00 0.00 C ATOM 440 O ASP A 33 11.400 -3.767 -5.644 1.00 0.00 O ATOM 441 CB ASP A 33 11.824 -2.288 -3.384 1.00 0.00 C ATOM 442 CG ASP A 33 12.044 -1.620 -2.042 1.00 0.00 C ATOM 443 OD1 ASP A 33 13.180 -1.689 -1.525 1.00 0.00 O ATOM 444 OD2 ASP A 33 11.083 -1.031 -1.506 1.00 0.00 O ATOM 0 H ASP A 33 13.626 -4.293 -3.110 1.00 0.00 H new ATOM 0 HA ASP A 33 10.711 -3.957 -2.626 1.00 0.00 H new ATOM 0 HB2 ASP A 33 12.689 -2.110 -4.023 1.00 0.00 H new ATOM 0 HB3 ASP A 33 10.964 -1.835 -3.878 1.00 0.00 H new ATOM 449 N LEU A 34 11.080 -5.744 -4.606 1.00 0.00 N ATOM 450 CA LEU A 34 10.847 -6.497 -5.833 1.00 0.00 C ATOM 451 C LEU A 34 9.394 -6.397 -6.285 1.00 0.00 C ATOM 452 O LEU A 34 8.501 -6.185 -5.471 1.00 0.00 O ATOM 453 CB LEU A 34 11.206 -7.963 -5.601 1.00 0.00 C ATOM 454 CG LEU A 34 12.404 -8.186 -4.679 1.00 0.00 C ATOM 455 CD1 LEU A 34 12.418 -9.610 -4.149 1.00 0.00 C ATOM 456 CD2 LEU A 34 13.698 -7.874 -5.410 1.00 0.00 C ATOM 0 H LEU A 34 11.018 -6.304 -3.756 1.00 0.00 H new ATOM 0 HA LEU A 34 11.474 -6.072 -6.617 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.340 -8.473 -5.180 1.00 0.00 H new ATOM 0 HB3 LEU A 34 11.413 -8.430 -6.564 1.00 0.00 H new ATOM 0 HG LEU A 34 12.315 -7.509 -3.829 1.00 0.00 H new ATOM 0 HD11 LEU A 34 13.279 -9.746 -3.495 1.00 0.00 H new ATOM 0 HD12 LEU A 34 11.503 -9.798 -3.588 1.00 0.00 H new ATOM 0 HD13 LEU A 34 12.482 -10.308 -4.984 1.00 0.00 H new ATOM 0 HD21 LEU A 34 14.543 -8.037 -4.741 1.00 0.00 H new ATOM 0 HD22 LEU A 34 13.792 -8.526 -6.278 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.690 -6.834 -5.737 1.00 0.00 H new ATOM 468 N ASP A 35 9.175 -6.542 -7.589 1.00 0.00 N ATOM 469 CA ASP A 35 7.833 -6.501 -8.165 1.00 0.00 C ATOM 470 C ASP A 35 6.980 -5.403 -7.536 1.00 0.00 C ATOM 471 O ASP A 35 6.150 -5.669 -6.666 1.00 0.00 O ATOM 472 CB ASP A 35 7.148 -7.859 -7.994 1.00 0.00 C ATOM 473 CG ASP A 35 5.754 -7.886 -8.589 1.00 0.00 C ATOM 474 OD1 ASP A 35 5.636 -8.085 -9.816 1.00 0.00 O ATOM 475 OD2 ASP A 35 4.780 -7.712 -7.826 1.00 0.00 O ATOM 0 H ASP A 35 9.917 -6.690 -8.273 1.00 0.00 H new ATOM 0 HA ASP A 35 7.935 -6.275 -9.226 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.756 -8.631 -8.466 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.091 -8.103 -6.933 1.00 0.00 H new ATOM 480 N CYS A 36 7.189 -4.172 -7.985 1.00 0.00 N ATOM 481 CA CYS A 36 6.433 -3.033 -7.473 1.00 0.00 C ATOM 482 C CYS A 36 5.459 -2.514 -8.527 1.00 0.00 C ATOM 483 O CYS A 36 5.836 -2.300 -9.679 1.00 0.00 O ATOM 484 CB CYS A 36 7.383 -1.918 -7.038 1.00 0.00 C ATOM 485 SG CYS A 36 8.221 -2.241 -5.453 1.00 0.00 S ATOM 0 H CYS A 36 7.875 -3.935 -8.702 1.00 0.00 H new ATOM 0 HA CYS A 36 5.859 -3.364 -6.607 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.136 -1.772 -7.813 1.00 0.00 H new ATOM 0 HB3 CYS A 36 6.823 -0.987 -6.959 1.00 0.00 H new ATOM 490 N ALA A 37 4.205 -2.311 -8.127 1.00 0.00 N ATOM 491 CA ALA A 37 3.180 -1.829 -9.048 1.00 0.00 C ATOM 492 C ALA A 37 1.977 -1.274 -8.298 1.00 0.00 C ATOM 493 O ALA A 37 1.984 -1.182 -7.070 1.00 0.00 O ATOM 494 CB ALA A 37 2.748 -2.947 -9.982 1.00 0.00 C ATOM 0 H ALA A 37 3.876 -2.472 -7.175 1.00 0.00 H new ATOM 0 HA ALA A 37 3.610 -1.018 -9.636 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.983 -2.576 -10.664 1.00 0.00 H new ATOM 0 HB2 ALA A 37 3.608 -3.295 -10.555 1.00 0.00 H new ATOM 0 HB3 ALA A 37 2.343 -3.773 -9.398 1.00 0.00 H new ATOM 500 N ASN A 38 0.945 -0.909 -9.048 1.00 0.00 N ATOM 501 CA ASN A 38 -0.272 -0.357 -8.463 1.00 0.00 C ATOM 502 C ASN A 38 -1.155 -1.470 -7.887 1.00 0.00 C ATOM 503 O ASN A 38 -1.383 -2.491 -8.538 1.00 0.00 O ATOM 504 CB ASN A 38 -1.057 0.449 -9.516 1.00 0.00 C ATOM 505 CG ASN A 38 -1.768 -0.437 -10.522 1.00 0.00 C ATOM 506 OD1 ASN A 38 -1.102 -1.503 -10.954 1.00 0.00 O flip ATOM 507 ND2 ASN A 38 -2.900 -0.160 -10.918 1.00 0.00 N flip ATOM 0 H ASN A 38 0.926 -0.985 -10.065 1.00 0.00 H new ATOM 0 HA ASN A 38 0.016 0.310 -7.650 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.789 1.080 -9.013 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -0.372 1.113 -10.043 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -3.377 0.668 -10.561 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -3.361 -0.758 -11.603 1.00 0.00 H new ATOM 514 N PRO A 39 -1.660 -1.291 -6.648 1.00 0.00 N ATOM 515 CA PRO A 39 -2.521 -2.278 -5.996 1.00 0.00 C ATOM 516 C PRO A 39 -3.988 -2.102 -6.393 1.00 0.00 C ATOM 517 O PRO A 39 -4.584 -1.060 -6.120 1.00 0.00 O ATOM 518 CB PRO A 39 -2.322 -1.964 -4.517 1.00 0.00 C ATOM 519 CG PRO A 39 -2.087 -0.492 -4.474 1.00 0.00 C ATOM 520 CD PRO A 39 -1.431 -0.117 -5.781 1.00 0.00 C ATOM 0 HA PRO A 39 -2.274 -3.304 -6.269 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -3.198 -2.243 -3.931 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -1.475 -2.513 -4.106 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.026 0.046 -4.344 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.449 -0.227 -3.631 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -1.874 0.784 -6.205 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.367 0.081 -5.651 1.00 0.00 H new ATOM 528 N PRO A 40 -4.597 -3.114 -7.042 1.00 0.00 N ATOM 529 CA PRO A 40 -5.986 -3.034 -7.478 1.00 0.00 C ATOM 530 C PRO A 40 -6.969 -3.563 -6.439 1.00 0.00 C ATOM 531 O PRO A 40 -6.976 -4.753 -6.125 1.00 0.00 O ATOM 532 CB PRO A 40 -5.972 -3.944 -8.701 1.00 0.00 C ATOM 533 CG PRO A 40 -4.983 -5.019 -8.359 1.00 0.00 C ATOM 534 CD PRO A 40 -3.995 -4.411 -7.389 1.00 0.00 C ATOM 0 HA PRO A 40 -6.311 -2.010 -7.661 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -6.960 -4.361 -8.896 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -5.673 -3.400 -9.597 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -5.484 -5.878 -7.913 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.475 -5.376 -9.255 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -3.861 -5.039 -6.508 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.012 -4.287 -7.844 1.00 0.00 H new ATOM 542 N ALA A 41 -7.800 -2.667 -5.910 1.00 0.00 N ATOM 543 CA ALA A 41 -8.809 -3.041 -4.926 1.00 0.00 C ATOM 544 C ALA A 41 -9.689 -1.850 -4.570 1.00 0.00 C ATOM 545 O ALA A 41 -9.480 -0.741 -5.063 1.00 0.00 O ATOM 546 CB ALA A 41 -8.156 -3.603 -3.674 1.00 0.00 C ATOM 0 H ALA A 41 -7.793 -1.675 -6.148 1.00 0.00 H new ATOM 0 HA ALA A 41 -9.438 -3.814 -5.368 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.927 -3.876 -2.953 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.573 -4.486 -3.933 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.500 -2.850 -3.237 1.00 0.00 H new ATOM 552 N THR A 42 -10.672 -2.088 -3.709 1.00 0.00 N ATOM 553 CA THR A 42 -11.554 -1.031 -3.247 1.00 0.00 C ATOM 554 C THR A 42 -11.206 -0.689 -1.805 1.00 0.00 C ATOM 555 O THR A 42 -11.779 -1.247 -0.869 1.00 0.00 O ATOM 556 CB THR A 42 -13.027 -1.453 -3.329 1.00 0.00 C ATOM 557 OG1 THR A 42 -13.332 -1.917 -4.651 1.00 0.00 O ATOM 558 CG2 THR A 42 -13.931 -0.285 -2.975 1.00 0.00 C ATOM 0 H THR A 42 -10.876 -3.008 -3.318 1.00 0.00 H new ATOM 0 HA THR A 42 -11.416 -0.162 -3.890 1.00 0.00 H new ATOM 0 HB THR A 42 -13.197 -2.260 -2.617 1.00 0.00 H new ATOM 0 HG1 THR A 42 -14.273 -2.186 -4.694 1.00 0.00 H new ATOM 0 HG21 THR A 42 -14.973 -0.599 -3.038 1.00 0.00 H new ATOM 0 HG22 THR A 42 -13.713 0.049 -1.961 1.00 0.00 H new ATOM 0 HG23 THR A 42 -13.757 0.534 -3.672 1.00 0.00 H new ATOM 566 N LEU A 43 -10.269 0.237 -1.633 1.00 0.00 N ATOM 567 CA LEU A 43 -9.820 0.627 -0.297 1.00 0.00 C ATOM 568 C LEU A 43 -10.943 1.271 0.506 1.00 0.00 C ATOM 569 O LEU A 43 -11.550 2.251 0.076 1.00 0.00 O ATOM 570 CB LEU A 43 -8.625 1.584 -0.377 1.00 0.00 C ATOM 571 CG LEU A 43 -7.504 1.170 -1.343 1.00 0.00 C ATOM 572 CD1 LEU A 43 -6.256 2.002 -1.093 1.00 0.00 C ATOM 573 CD2 LEU A 43 -7.190 -0.313 -1.212 1.00 0.00 C ATOM 0 H LEU A 43 -9.806 0.731 -2.396 1.00 0.00 H new ATOM 0 HA LEU A 43 -9.511 -0.284 0.215 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -8.990 2.568 -0.673 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -8.199 1.689 0.621 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.849 1.353 -2.361 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.471 1.697 -1.785 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.485 3.057 -1.246 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -5.916 1.849 -0.069 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -6.393 -0.579 -1.907 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.869 -0.528 -0.193 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -8.082 -0.896 -1.443 1.00 0.00 H new ATOM 585 N ALA A 44 -11.211 0.707 1.681 1.00 0.00 N ATOM 586 CA ALA A 44 -12.252 1.223 2.558 1.00 0.00 C ATOM 587 C ALA A 44 -11.670 1.642 3.903 1.00 0.00 C ATOM 588 O ALA A 44 -12.050 2.670 4.461 1.00 0.00 O ATOM 589 CB ALA A 44 -13.343 0.182 2.752 1.00 0.00 C ATOM 0 H ALA A 44 -10.719 -0.109 2.046 1.00 0.00 H new ATOM 0 HA ALA A 44 -12.689 2.104 2.088 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -14.115 0.582 3.410 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -13.783 -0.068 1.787 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -12.915 -0.715 3.199 1.00 0.00 H new ATOM 595 N ASN A 45 -10.740 0.837 4.416 1.00 0.00 N ATOM 596 CA ASN A 45 -10.099 1.123 5.694 1.00 0.00 C ATOM 597 C ASN A 45 -8.689 0.533 5.744 1.00 0.00 C ATOM 598 O ASN A 45 -8.144 0.118 4.721 1.00 0.00 O ATOM 599 CB ASN A 45 -10.938 0.566 6.849 1.00 0.00 C ATOM 600 CG ASN A 45 -12.331 1.160 6.896 1.00 0.00 C ATOM 601 OD1 ASN A 45 -12.562 2.180 7.545 1.00 0.00 O ATOM 602 ND2 ASN A 45 -13.271 0.523 6.206 1.00 0.00 N ATOM 0 H ASN A 45 -10.415 -0.018 3.964 1.00 0.00 H new ATOM 0 HA ASN A 45 -10.024 2.206 5.797 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -11.012 -0.517 6.750 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -10.430 0.766 7.792 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -14.228 0.877 6.201 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -13.036 -0.320 5.681 1.00 0.00 H new ATOM 609 N ALA A 46 -8.105 0.500 6.941 1.00 0.00 N ATOM 610 CA ALA A 46 -6.760 -0.038 7.125 1.00 0.00 C ATOM 611 C ALA A 46 -6.723 -1.541 6.869 1.00 0.00 C ATOM 612 O ALA A 46 -5.828 -2.041 6.185 1.00 0.00 O ATOM 613 CB ALA A 46 -6.255 0.270 8.528 1.00 0.00 C ATOM 0 H ALA A 46 -8.543 0.840 7.797 1.00 0.00 H new ATOM 0 HA ALA A 46 -6.105 0.443 6.398 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.251 -0.137 8.651 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -6.230 1.350 8.677 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.922 -0.182 9.262 1.00 0.00 H new ATOM 619 N THR A 47 -7.698 -2.258 7.418 1.00 0.00 N ATOM 620 CA THR A 47 -7.774 -3.698 7.253 1.00 0.00 C ATOM 621 C THR A 47 -8.087 -4.053 5.806 1.00 0.00 C ATOM 622 O THR A 47 -7.525 -4.998 5.252 1.00 0.00 O ATOM 623 CB THR A 47 -8.845 -4.297 8.179 1.00 0.00 C ATOM 624 OG1 THR A 47 -8.446 -4.147 9.547 1.00 0.00 O ATOM 625 CG2 THR A 47 -9.077 -5.764 7.872 1.00 0.00 C ATOM 0 H THR A 47 -8.448 -1.859 7.983 1.00 0.00 H new ATOM 0 HA THR A 47 -6.805 -4.119 7.520 1.00 0.00 H new ATOM 0 HB THR A 47 -9.778 -3.760 8.009 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.133 -4.529 10.132 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.839 -6.160 8.543 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.411 -5.871 6.840 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.148 -6.316 8.012 1.00 0.00 H new ATOM 633 N HIS A 48 -8.991 -3.291 5.203 1.00 0.00 N ATOM 634 CA HIS A 48 -9.366 -3.512 3.816 1.00 0.00 C ATOM 635 C HIS A 48 -8.144 -3.335 2.923 1.00 0.00 C ATOM 636 O HIS A 48 -8.006 -3.995 1.893 1.00 0.00 O ATOM 637 CB HIS A 48 -10.469 -2.537 3.403 1.00 0.00 C ATOM 638 CG HIS A 48 -11.284 -3.013 2.239 1.00 0.00 C ATOM 639 ND1 HIS A 48 -12.661 -3.092 2.266 1.00 0.00 N ATOM 640 CD2 HIS A 48 -10.909 -3.433 1.007 1.00 0.00 C ATOM 641 CE1 HIS A 48 -13.097 -3.542 1.103 1.00 0.00 C ATOM 642 NE2 HIS A 48 -12.054 -3.755 0.322 1.00 0.00 N ATOM 0 H HIS A 48 -9.477 -2.516 5.654 1.00 0.00 H new ATOM 0 HA HIS A 48 -9.746 -4.528 3.706 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -11.130 -2.367 4.253 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -10.019 -1.577 3.152 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -9.898 -3.502 0.633 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.130 -3.707 0.836 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -12.093 -4.103 -0.636 1.00 0.00 H new ATOM 651 N PHE A 49 -7.259 -2.433 3.338 1.00 0.00 N ATOM 652 CA PHE A 49 -6.030 -2.165 2.604 1.00 0.00 C ATOM 653 C PHE A 49 -5.091 -3.365 2.694 1.00 0.00 C ATOM 654 O PHE A 49 -4.400 -3.699 1.732 1.00 0.00 O ATOM 655 CB PHE A 49 -5.343 -0.913 3.162 1.00 0.00 C ATOM 656 CG PHE A 49 -4.078 -0.539 2.443 1.00 0.00 C ATOM 657 CD1 PHE A 49 -4.061 -0.395 1.064 1.00 0.00 C ATOM 658 CD2 PHE A 49 -2.904 -0.327 3.149 1.00 0.00 C ATOM 659 CE1 PHE A 49 -2.897 -0.048 0.404 1.00 0.00 C ATOM 660 CE2 PHE A 49 -1.739 0.020 2.494 1.00 0.00 C ATOM 661 CZ PHE A 49 -1.735 0.160 1.121 1.00 0.00 C ATOM 0 H PHE A 49 -7.373 -1.874 4.183 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.278 -1.991 1.557 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -6.039 -0.076 3.111 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -5.116 -1.075 4.216 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -4.967 -0.556 0.499 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -2.901 -0.434 4.224 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -2.896 0.060 -0.671 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -0.831 0.182 3.056 1.00 0.00 H new ATOM 0 HZ PHE A 49 -0.824 0.432 0.608 1.00 0.00 H new ATOM 671 N GLU A 50 -5.075 -4.007 3.861 1.00 0.00 N ATOM 672 CA GLU A 50 -4.233 -5.177 4.079 1.00 0.00 C ATOM 673 C GLU A 50 -4.710 -6.347 3.222 1.00 0.00 C ATOM 674 O GLU A 50 -3.925 -7.220 2.850 1.00 0.00 O ATOM 675 CB GLU A 50 -4.252 -5.574 5.560 1.00 0.00 C ATOM 676 CG GLU A 50 -3.464 -6.838 5.865 1.00 0.00 C ATOM 677 CD GLU A 50 -3.656 -7.317 7.291 1.00 0.00 C ATOM 678 OE1 GLU A 50 -4.682 -7.975 7.563 1.00 0.00 O ATOM 679 OE2 GLU A 50 -2.779 -7.037 8.136 1.00 0.00 O ATOM 0 H GLU A 50 -5.636 -3.735 4.668 1.00 0.00 H new ATOM 0 HA GLU A 50 -3.212 -4.925 3.791 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -3.848 -4.753 6.152 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -5.286 -5.716 5.876 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.769 -7.626 5.177 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -2.405 -6.653 5.688 1.00 0.00 H new ATOM 686 N SER A 51 -6.003 -6.350 2.912 1.00 0.00 N ATOM 687 CA SER A 51 -6.597 -7.409 2.101 1.00 0.00 C ATOM 688 C SER A 51 -6.371 -7.149 0.614 1.00 0.00 C ATOM 689 O SER A 51 -6.568 -8.036 -0.216 1.00 0.00 O ATOM 690 CB SER A 51 -8.099 -7.516 2.392 1.00 0.00 C ATOM 691 OG SER A 51 -8.670 -8.632 1.729 1.00 0.00 O ATOM 0 H SER A 51 -6.661 -5.630 3.210 1.00 0.00 H new ATOM 0 HA SER A 51 -6.113 -8.350 2.362 1.00 0.00 H new ATOM 0 HB2 SER A 51 -8.259 -7.607 3.466 1.00 0.00 H new ATOM 0 HB3 SER A 51 -8.601 -6.603 2.071 1.00 0.00 H new ATOM 0 HG SER A 51 -8.165 -8.820 0.911 1.00 0.00 H new ATOM 697 N THR A 52 -5.959 -5.929 0.284 1.00 0.00 N ATOM 698 CA THR A 52 -5.704 -5.552 -1.102 1.00 0.00 C ATOM 699 C THR A 52 -4.464 -6.253 -1.644 1.00 0.00 C ATOM 700 O THR A 52 -4.439 -6.696 -2.793 1.00 0.00 O ATOM 701 CB THR A 52 -5.518 -4.028 -1.240 1.00 0.00 C ATOM 702 OG1 THR A 52 -6.749 -3.357 -0.947 1.00 0.00 O ATOM 703 CG2 THR A 52 -5.051 -3.656 -2.641 1.00 0.00 C ATOM 0 H THR A 52 -5.794 -5.183 0.960 1.00 0.00 H new ATOM 0 HA THR A 52 -6.574 -5.862 -1.681 1.00 0.00 H new ATOM 0 HB THR A 52 -4.753 -3.715 -0.529 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.067 -3.629 -0.061 1.00 0.00 H new ATOM 0 HG21 THR A 52 -4.928 -2.575 -2.709 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.098 -4.143 -2.848 1.00 0.00 H new ATOM 0 HG23 THR A 52 -5.792 -3.983 -3.370 1.00 0.00 H new ATOM 711 N CYS A 53 -3.440 -6.351 -0.809 1.00 0.00 N ATOM 712 CA CYS A 53 -2.191 -6.990 -1.204 1.00 0.00 C ATOM 713 C CYS A 53 -2.224 -8.487 -0.927 1.00 0.00 C ATOM 714 O CYS A 53 -1.587 -9.268 -1.631 1.00 0.00 O ATOM 715 CB CYS A 53 -1.007 -6.350 -0.478 1.00 0.00 C ATOM 716 SG CYS A 53 -0.395 -4.826 -1.259 1.00 0.00 S ATOM 0 H CYS A 53 -3.448 -5.996 0.147 1.00 0.00 H new ATOM 0 HA CYS A 53 -2.070 -6.844 -2.277 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -1.301 -6.127 0.548 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.192 -7.072 -0.427 1.00 0.00 H new ATOM 721 N ALA A 54 -2.983 -8.885 0.088 1.00 0.00 N ATOM 722 CA ALA A 54 -3.092 -10.287 0.450 1.00 0.00 C ATOM 723 C ALA A 54 -3.897 -11.023 -0.604 1.00 0.00 C ATOM 724 O ALA A 54 -3.833 -12.246 -0.730 1.00 0.00 O ATOM 725 CB ALA A 54 -3.738 -10.425 1.817 1.00 0.00 C ATOM 0 H ALA A 54 -3.531 -8.254 0.673 1.00 0.00 H new ATOM 0 HA ALA A 54 -2.096 -10.727 0.500 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -3.815 -11.480 2.078 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -3.129 -9.910 2.561 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -4.734 -9.983 1.795 1.00 0.00 H new ATOM 731 N ALA A 55 -4.657 -10.244 -1.357 1.00 0.00 N ATOM 732 CA ALA A 55 -5.495 -10.758 -2.418 1.00 0.00 C ATOM 733 C ALA A 55 -4.672 -11.373 -3.545 1.00 0.00 C ATOM 734 O ALA A 55 -5.055 -12.390 -4.122 1.00 0.00 O ATOM 735 CB ALA A 55 -6.361 -9.635 -2.947 1.00 0.00 C ATOM 0 H ALA A 55 -4.707 -9.231 -1.245 1.00 0.00 H new ATOM 0 HA ALA A 55 -6.121 -11.552 -2.012 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -6.997 -10.012 -3.748 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -6.984 -9.246 -2.142 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.727 -8.837 -3.333 1.00 0.00 H new ATOM 741 N ILE A 56 -3.536 -10.750 -3.854 1.00 0.00 N ATOM 742 CA ILE A 56 -2.668 -11.231 -4.925 1.00 0.00 C ATOM 743 C ILE A 56 -1.437 -11.971 -4.397 1.00 0.00 C ATOM 744 O ILE A 56 -0.623 -12.461 -5.179 1.00 0.00 O ATOM 745 CB ILE A 56 -2.218 -10.075 -5.844 1.00 0.00 C ATOM 746 CG1 ILE A 56 -1.722 -8.886 -5.015 1.00 0.00 C ATOM 747 CG2 ILE A 56 -3.364 -9.658 -6.756 1.00 0.00 C ATOM 748 CD1 ILE A 56 -1.293 -7.694 -5.849 1.00 0.00 C ATOM 0 H ILE A 56 -3.197 -9.914 -3.379 1.00 0.00 H new ATOM 0 HA ILE A 56 -3.265 -11.939 -5.500 1.00 0.00 H new ATOM 0 HB ILE A 56 -1.390 -10.421 -6.462 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.514 -8.575 -4.334 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -0.882 -9.209 -4.401 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -3.037 -8.842 -7.401 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -3.668 -10.506 -7.370 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -4.208 -9.327 -6.151 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -0.955 -6.893 -5.192 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -0.479 -7.988 -6.512 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -2.137 -7.344 -6.444 1.00 0.00 H new ATOM 760 N GLY A 57 -1.301 -12.056 -3.074 1.00 0.00 N ATOM 761 CA GLY A 57 -0.164 -12.759 -2.495 1.00 0.00 C ATOM 762 C GLY A 57 0.997 -11.842 -2.132 1.00 0.00 C ATOM 763 O GLY A 57 2.152 -12.167 -2.406 1.00 0.00 O ATOM 0 H GLY A 57 -1.951 -11.655 -2.398 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.492 -13.289 -1.600 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.185 -13.512 -3.201 1.00 0.00 H new ATOM 767 N GLN A 58 0.701 -10.699 -1.514 1.00 0.00 N ATOM 768 CA GLN A 58 1.742 -9.751 -1.121 1.00 0.00 C ATOM 769 C GLN A 58 1.374 -9.038 0.183 1.00 0.00 C ATOM 770 O GLN A 58 0.383 -9.384 0.827 1.00 0.00 O ATOM 771 CB GLN A 58 1.994 -8.745 -2.248 1.00 0.00 C ATOM 772 CG GLN A 58 2.973 -9.261 -3.299 1.00 0.00 C ATOM 773 CD GLN A 58 2.928 -8.480 -4.600 1.00 0.00 C ATOM 774 OE1 GLN A 58 3.174 -9.031 -5.673 1.00 0.00 O ATOM 775 NE2 GLN A 58 2.620 -7.192 -4.515 1.00 0.00 N ATOM 0 H GLN A 58 -0.247 -10.408 -1.276 1.00 0.00 H new ATOM 0 HA GLN A 58 2.663 -10.305 -0.942 1.00 0.00 H new ATOM 0 HB2 GLN A 58 1.047 -8.502 -2.730 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.381 -7.820 -1.822 1.00 0.00 H new ATOM 0 HG2 GLN A 58 3.984 -9.220 -2.894 1.00 0.00 H new ATOM 0 HG3 GLN A 58 2.754 -10.309 -3.505 1.00 0.00 H new ATOM 0 HE21 GLN A 58 2.423 -6.774 -3.606 1.00 0.00 H new ATOM 0 HE22 GLN A 58 2.580 -6.620 -5.359 1.00 0.00 H new ATOM 784 N ARG A 59 2.176 -8.043 0.571 1.00 0.00 N ATOM 785 CA ARG A 59 1.934 -7.308 1.819 1.00 0.00 C ATOM 786 C ARG A 59 1.693 -5.817 1.563 1.00 0.00 C ATOM 787 O ARG A 59 2.330 -5.217 0.698 1.00 0.00 O ATOM 788 CB ARG A 59 3.132 -7.498 2.788 1.00 0.00 C ATOM 789 CG ARG A 59 4.495 -7.216 2.159 1.00 0.00 C ATOM 790 CD ARG A 59 5.621 -7.615 3.101 1.00 0.00 C ATOM 791 NE ARG A 59 6.917 -7.112 2.653 1.00 0.00 N ATOM 792 CZ ARG A 59 7.936 -6.867 3.473 1.00 0.00 C ATOM 793 NH1 ARG A 59 7.810 -7.088 4.774 1.00 0.00 N ATOM 794 NH2 ARG A 59 9.080 -6.404 2.990 1.00 0.00 N ATOM 0 H ARG A 59 2.992 -7.729 0.046 1.00 0.00 H new ATOM 0 HA ARG A 59 1.031 -7.714 2.274 1.00 0.00 H new ATOM 0 HB2 ARG A 59 2.998 -6.841 3.647 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.122 -8.521 3.164 1.00 0.00 H new ATOM 0 HG2 ARG A 59 4.588 -7.765 1.222 1.00 0.00 H new ATOM 0 HG3 ARG A 59 4.576 -6.156 1.917 1.00 0.00 H new ATOM 0 HD2 ARG A 59 5.410 -7.233 4.100 1.00 0.00 H new ATOM 0 HD3 ARG A 59 5.661 -8.702 3.177 1.00 0.00 H new ATOM 0 HE ARG A 59 7.048 -6.939 1.656 1.00 0.00 H new ATOM 0 HH11 ARG A 59 6.931 -7.446 5.148 1.00 0.00 H new ATOM 0 HH12 ARG A 59 8.592 -6.900 5.401 1.00 0.00 H new ATOM 0 HH21 ARG A 59 9.180 -6.235 1.989 1.00 0.00 H new ATOM 0 HH22 ARG A 59 9.861 -6.216 3.619 1.00 0.00 H new ATOM 808 N ALA A 60 0.763 -5.226 2.328 1.00 0.00 N ATOM 809 CA ALA A 60 0.432 -3.811 2.186 1.00 0.00 C ATOM 810 C ALA A 60 1.554 -2.924 2.724 1.00 0.00 C ATOM 811 O ALA A 60 1.942 -3.040 3.886 1.00 0.00 O ATOM 812 CB ALA A 60 -0.876 -3.511 2.907 1.00 0.00 C ATOM 0 H ALA A 60 0.230 -5.711 3.050 1.00 0.00 H new ATOM 0 HA ALA A 60 0.314 -3.591 1.125 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -1.118 -2.454 2.797 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.676 -4.113 2.475 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.772 -3.752 3.965 1.00 0.00 H new ATOM 818 N ARG A 61 2.070 -2.038 1.873 1.00 0.00 N ATOM 819 CA ARG A 61 3.141 -1.132 2.271 1.00 0.00 C ATOM 820 C ARG A 61 3.180 0.081 1.347 1.00 0.00 C ATOM 821 O ARG A 61 3.251 -0.059 0.125 1.00 0.00 O ATOM 822 CB ARG A 61 4.492 -1.862 2.271 1.00 0.00 C ATOM 823 CG ARG A 61 4.856 -2.501 0.939 1.00 0.00 C ATOM 824 CD ARG A 61 6.165 -3.268 1.031 1.00 0.00 C ATOM 825 NE ARG A 61 7.246 -2.446 1.568 1.00 0.00 N ATOM 826 CZ ARG A 61 8.500 -2.869 1.699 1.00 0.00 C ATOM 827 NH1 ARG A 61 8.831 -4.098 1.323 1.00 0.00 N ATOM 828 NH2 ARG A 61 9.425 -2.064 2.204 1.00 0.00 N ATOM 0 H ARG A 61 1.763 -1.930 0.906 1.00 0.00 H new ATOM 0 HA ARG A 61 2.944 -0.784 3.285 1.00 0.00 H new ATOM 0 HB2 ARG A 61 5.274 -1.155 2.548 1.00 0.00 H new ATOM 0 HB3 ARG A 61 4.475 -2.635 3.039 1.00 0.00 H new ATOM 0 HG2 ARG A 61 4.058 -3.176 0.627 1.00 0.00 H new ATOM 0 HG3 ARG A 61 4.938 -1.729 0.174 1.00 0.00 H new ATOM 0 HD2 ARG A 61 6.028 -4.144 1.664 1.00 0.00 H new ATOM 0 HD3 ARG A 61 6.443 -3.630 0.041 1.00 0.00 H new ATOM 0 HE ARG A 61 7.027 -1.493 1.859 1.00 0.00 H new ATOM 0 HH11 ARG A 61 8.123 -4.720 0.933 1.00 0.00 H new ATOM 0 HH12 ARG A 61 9.793 -4.421 1.424 1.00 0.00 H new ATOM 0 HH21 ARG A 61 9.175 -1.118 2.493 1.00 0.00 H new ATOM 0 HH22 ARG A 61 10.386 -2.391 2.304 1.00 0.00 H new ATOM 842 N CYS A 62 3.130 1.274 1.936 1.00 0.00 N ATOM 843 CA CYS A 62 3.144 2.508 1.162 1.00 0.00 C ATOM 844 C CYS A 62 4.577 2.924 0.851 1.00 0.00 C ATOM 845 O CYS A 62 5.480 2.715 1.662 1.00 0.00 O ATOM 846 CB CYS A 62 2.413 3.623 1.917 1.00 0.00 C ATOM 847 SG CYS A 62 2.071 5.099 0.905 1.00 0.00 S ATOM 0 H CYS A 62 3.080 1.410 2.946 1.00 0.00 H new ATOM 0 HA CYS A 62 2.623 2.332 0.221 1.00 0.00 H new ATOM 0 HB2 CYS A 62 1.471 3.231 2.301 1.00 0.00 H new ATOM 0 HB3 CYS A 62 3.011 3.917 2.780 1.00 0.00 H new ATOM 852 N CYS A 63 4.780 3.512 -0.324 1.00 0.00 N ATOM 853 CA CYS A 63 6.108 3.940 -0.738 1.00 0.00 C ATOM 854 C CYS A 63 6.131 5.412 -1.122 1.00 0.00 C ATOM 855 O CYS A 63 5.154 5.954 -1.638 1.00 0.00 O ATOM 856 CB CYS A 63 6.600 3.090 -1.909 1.00 0.00 C ATOM 857 SG CYS A 63 7.265 1.470 -1.412 1.00 0.00 S ATOM 0 H CYS A 63 4.043 3.702 -1.003 1.00 0.00 H new ATOM 0 HA CYS A 63 6.775 3.804 0.113 1.00 0.00 H new ATOM 0 HB2 CYS A 63 5.776 2.936 -2.606 1.00 0.00 H new ATOM 0 HB3 CYS A 63 7.373 3.640 -2.446 1.00 0.00 H new ATOM 862 N VAL A 64 7.265 6.042 -0.860 1.00 0.00 N ATOM 863 CA VAL A 64 7.467 7.450 -1.164 1.00 0.00 C ATOM 864 C VAL A 64 8.290 7.602 -2.439 1.00 0.00 C ATOM 865 O VAL A 64 9.150 6.771 -2.736 1.00 0.00 O ATOM 866 CB VAL A 64 8.156 8.162 0.028 1.00 0.00 C ATOM 867 CG1 VAL A 64 9.046 7.204 0.787 1.00 0.00 C ATOM 868 CG2 VAL A 64 8.958 9.369 -0.410 1.00 0.00 C ATOM 0 H VAL A 64 8.073 5.591 -0.430 1.00 0.00 H new ATOM 0 HA VAL A 64 6.497 7.919 -1.327 1.00 0.00 H new ATOM 0 HB VAL A 64 7.360 8.511 0.685 1.00 0.00 H new ATOM 0 HG11 VAL A 64 9.518 7.727 1.619 1.00 0.00 H new ATOM 0 HG12 VAL A 64 8.447 6.378 1.171 1.00 0.00 H new ATOM 0 HG13 VAL A 64 9.815 6.815 0.119 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.421 9.833 0.461 1.00 0.00 H new ATOM 0 HG22 VAL A 64 9.733 9.056 -1.110 1.00 0.00 H new ATOM 0 HG23 VAL A 64 8.298 10.087 -0.896 1.00 0.00 H new ATOM 878 N LEU A 65 8.012 8.664 -3.189 1.00 0.00 N ATOM 879 CA LEU A 65 8.713 8.923 -4.445 1.00 0.00 C ATOM 880 C LEU A 65 10.228 8.823 -4.266 1.00 0.00 C ATOM 881 O LEU A 65 10.782 9.382 -3.319 1.00 0.00 O ATOM 882 CB LEU A 65 8.341 10.303 -4.987 1.00 0.00 C ATOM 883 CG LEU A 65 7.206 10.311 -6.012 1.00 0.00 C ATOM 884 CD1 LEU A 65 6.735 11.730 -6.272 1.00 0.00 C ATOM 885 CD2 LEU A 65 7.651 9.652 -7.311 1.00 0.00 C ATOM 0 H LEU A 65 7.306 9.360 -2.950 1.00 0.00 H new ATOM 0 HA LEU A 65 8.404 8.162 -5.162 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.059 10.941 -4.150 1.00 0.00 H new ATOM 0 HB3 LEU A 65 9.225 10.748 -5.443 1.00 0.00 H new ATOM 0 HG LEU A 65 6.373 9.739 -5.604 1.00 0.00 H new ATOM 0 HD11 LEU A 65 5.927 11.717 -7.004 1.00 0.00 H new ATOM 0 HD12 LEU A 65 6.375 12.170 -5.342 1.00 0.00 H new ATOM 0 HD13 LEU A 65 7.564 12.324 -6.657 1.00 0.00 H new ATOM 0 HD21 LEU A 65 6.829 9.668 -8.027 1.00 0.00 H new ATOM 0 HD22 LEU A 65 8.501 10.196 -7.722 1.00 0.00 H new ATOM 0 HD23 LEU A 65 7.941 8.620 -7.115 1.00 0.00 H new ATOM 897 N PRO A 66 10.924 8.108 -5.177 1.00 0.00 N ATOM 898 CA PRO A 66 12.380 7.937 -5.104 1.00 0.00 C ATOM 899 C PRO A 66 13.130 9.254 -5.251 1.00 0.00 C ATOM 900 O PRO A 66 12.775 10.093 -6.078 1.00 0.00 O ATOM 901 CB PRO A 66 12.708 7.013 -6.286 1.00 0.00 C ATOM 902 CG PRO A 66 11.406 6.399 -6.679 1.00 0.00 C ATOM 903 CD PRO A 66 10.356 7.417 -6.349 1.00 0.00 C ATOM 0 HA PRO A 66 12.682 7.536 -4.137 1.00 0.00 H new ATOM 0 HB2 PRO A 66 13.145 7.573 -7.113 1.00 0.00 H new ATOM 0 HB3 PRO A 66 13.432 6.250 -6.000 1.00 0.00 H new ATOM 0 HG2 PRO A 66 11.394 6.155 -7.741 1.00 0.00 H new ATOM 0 HG3 PRO A 66 11.233 5.469 -6.137 1.00 0.00 H new ATOM 0 HD2 PRO A 66 10.184 8.103 -7.178 1.00 0.00 H new ATOM 0 HD3 PRO A 66 9.399 6.950 -6.118 1.00 0.00 H new ATOM 911 N ILE A 67 14.175 9.422 -4.446 1.00 0.00 N ATOM 912 CA ILE A 67 14.989 10.629 -4.482 1.00 0.00 C ATOM 913 C ILE A 67 16.469 10.270 -4.535 1.00 0.00 C ATOM 914 O ILE A 67 17.027 9.760 -3.564 1.00 0.00 O ATOM 915 CB ILE A 67 14.730 11.531 -3.258 1.00 0.00 C ATOM 916 CG1 ILE A 67 13.240 11.871 -3.137 1.00 0.00 C ATOM 917 CG2 ILE A 67 15.565 12.803 -3.347 1.00 0.00 C ATOM 918 CD1 ILE A 67 12.688 12.632 -4.322 1.00 0.00 C ATOM 0 H ILE A 67 14.478 8.733 -3.758 1.00 0.00 H new ATOM 0 HA ILE A 67 14.709 11.179 -5.380 1.00 0.00 H new ATOM 0 HB ILE A 67 15.027 10.985 -2.363 1.00 0.00 H new ATOM 0 HG12 ILE A 67 12.675 10.947 -3.016 1.00 0.00 H new ATOM 0 HG13 ILE A 67 13.084 12.461 -2.234 1.00 0.00 H new ATOM 0 HG21 ILE A 67 15.370 13.428 -2.476 1.00 0.00 H new ATOM 0 HG22 ILE A 67 16.623 12.542 -3.377 1.00 0.00 H new ATOM 0 HG23 ILE A 67 15.300 13.350 -4.252 1.00 0.00 H new ATOM 0 HD11 ILE A 67 11.629 12.836 -4.162 1.00 0.00 H new ATOM 0 HD12 ILE A 67 13.226 13.574 -4.432 1.00 0.00 H new ATOM 0 HD13 ILE A 67 12.811 12.036 -5.226 1.00 0.00 H new ATOM 930 N LEU A 68 17.094 10.531 -5.678 1.00 0.00 N ATOM 931 CA LEU A 68 18.512 10.232 -5.868 1.00 0.00 C ATOM 932 C LEU A 68 19.345 10.784 -4.711 1.00 0.00 C ATOM 933 O LEU A 68 19.508 11.997 -4.576 1.00 0.00 O ATOM 934 CB LEU A 68 19.010 10.823 -7.197 1.00 0.00 C ATOM 935 CG LEU A 68 18.650 10.046 -8.476 1.00 0.00 C ATOM 936 CD1 LEU A 68 19.762 9.076 -8.848 1.00 0.00 C ATOM 937 CD2 LEU A 68 17.336 9.302 -8.317 1.00 0.00 C ATOM 0 H LEU A 68 16.641 10.950 -6.490 1.00 0.00 H new ATOM 0 HA LEU A 68 18.628 9.148 -5.893 1.00 0.00 H new ATOM 0 HB2 LEU A 68 18.613 11.834 -7.290 1.00 0.00 H new ATOM 0 HB3 LEU A 68 20.095 10.910 -7.146 1.00 0.00 H new ATOM 0 HG LEU A 68 18.534 10.771 -9.281 1.00 0.00 H new ATOM 0 HD11 LEU A 68 19.487 8.537 -9.755 1.00 0.00 H new ATOM 0 HD12 LEU A 68 20.685 9.630 -9.021 1.00 0.00 H new ATOM 0 HD13 LEU A 68 19.912 8.365 -8.035 1.00 0.00 H new ATOM 0 HD21 LEU A 68 17.109 8.763 -9.237 1.00 0.00 H new ATOM 0 HD22 LEU A 68 17.416 8.594 -7.492 1.00 0.00 H new ATOM 0 HD23 LEU A 68 16.538 10.014 -8.108 1.00 0.00 H new ATOM 949 N GLY A 69 19.867 9.885 -3.879 1.00 0.00 N ATOM 950 CA GLY A 69 20.674 10.302 -2.745 1.00 0.00 C ATOM 951 C GLY A 69 20.226 9.662 -1.444 1.00 0.00 C ATOM 952 O GLY A 69 20.944 9.706 -0.444 1.00 0.00 O ATOM 0 H GLY A 69 19.745 8.876 -3.970 1.00 0.00 H new ATOM 0 HA2 GLY A 69 21.717 10.045 -2.932 1.00 0.00 H new ATOM 0 HA3 GLY A 69 20.625 11.387 -2.648 1.00 0.00 H new ATOM 956 N GLN A 70 19.037 9.066 -1.455 1.00 0.00 N ATOM 957 CA GLN A 70 18.493 8.418 -0.267 1.00 0.00 C ATOM 958 C GLN A 70 17.936 7.045 -0.594 1.00 0.00 C ATOM 959 O GLN A 70 17.760 6.683 -1.758 1.00 0.00 O ATOM 960 CB GLN A 70 17.390 9.276 0.353 1.00 0.00 C ATOM 961 CG GLN A 70 16.104 9.288 -0.465 1.00 0.00 C ATOM 962 CD GLN A 70 15.087 10.290 0.047 1.00 0.00 C ATOM 963 OE1 GLN A 70 15.568 11.404 0.588 1.00 0.00 O flip ATOM 964 NE2 GLN A 70 13.880 10.071 -0.052 1.00 0.00 N flip ATOM 0 H GLN A 70 18.432 9.019 -2.275 1.00 0.00 H new ATOM 0 HA GLN A 70 19.310 8.303 0.446 1.00 0.00 H new ATOM 0 HB2 GLN A 70 17.172 8.906 1.355 1.00 0.00 H new ATOM 0 HB3 GLN A 70 17.752 10.298 0.462 1.00 0.00 H new ATOM 0 HG2 GLN A 70 16.342 9.518 -1.503 1.00 0.00 H new ATOM 0 HG3 GLN A 70 15.662 8.292 -0.453 1.00 0.00 H new ATOM 0 HE21 GLN A 70 13.552 9.202 -0.474 1.00 0.00 H new ATOM 0 HE22 GLN A 70 13.207 10.758 0.288 1.00 0.00 H new ATOM 973 N ASP A 71 17.661 6.295 0.457 1.00 0.00 N ATOM 974 CA ASP A 71 17.108 4.953 0.326 1.00 0.00 C ATOM 975 C ASP A 71 15.594 5.022 0.158 1.00 0.00 C ATOM 976 O ASP A 71 14.991 6.077 0.352 1.00 0.00 O ATOM 977 CB ASP A 71 17.465 4.114 1.558 1.00 0.00 C ATOM 978 CG ASP A 71 17.008 2.674 1.431 1.00 0.00 C ATOM 979 OD1 ASP A 71 17.743 1.869 0.821 1.00 0.00 O ATOM 980 OD2 ASP A 71 15.915 2.350 1.944 1.00 0.00 O ATOM 0 H ASP A 71 17.812 6.593 1.421 1.00 0.00 H new ATOM 0 HA ASP A 71 17.537 4.481 -0.558 1.00 0.00 H new ATOM 0 HB2 ASP A 71 18.544 4.137 1.709 1.00 0.00 H new ATOM 0 HB3 ASP A 71 17.009 4.560 2.442 1.00 0.00 H new ATOM 985 N ILE A 72 14.982 3.899 -0.206 1.00 0.00 N ATOM 986 CA ILE A 72 13.537 3.850 -0.392 1.00 0.00 C ATOM 987 C ILE A 72 12.828 3.639 0.948 1.00 0.00 C ATOM 988 O ILE A 72 13.137 2.702 1.686 1.00 0.00 O ATOM 989 CB ILE A 72 13.132 2.742 -1.396 1.00 0.00 C ATOM 990 CG1 ILE A 72 11.667 2.906 -1.803 1.00 0.00 C ATOM 991 CG2 ILE A 72 13.373 1.353 -0.816 1.00 0.00 C ATOM 992 CD1 ILE A 72 11.236 1.966 -2.909 1.00 0.00 C ATOM 0 H ILE A 72 15.462 3.015 -0.377 1.00 0.00 H new ATOM 0 HA ILE A 72 13.225 4.808 -0.807 1.00 0.00 H new ATOM 0 HB ILE A 72 13.758 2.845 -2.282 1.00 0.00 H new ATOM 0 HG12 ILE A 72 11.035 2.740 -0.930 1.00 0.00 H new ATOM 0 HG13 ILE A 72 11.501 3.934 -2.126 1.00 0.00 H new ATOM 0 HG21 ILE A 72 13.079 0.598 -1.545 1.00 0.00 H new ATOM 0 HG22 ILE A 72 14.431 1.236 -0.579 1.00 0.00 H new ATOM 0 HG23 ILE A 72 12.782 1.230 0.092 1.00 0.00 H new ATOM 0 HD11 ILE A 72 10.186 2.139 -3.145 1.00 0.00 H new ATOM 0 HD12 ILE A 72 11.842 2.147 -3.797 1.00 0.00 H new ATOM 0 HD13 ILE A 72 11.369 0.935 -2.582 1.00 0.00 H new ATOM 1004 N LEU A 73 11.890 4.530 1.270 1.00 0.00 N ATOM 1005 CA LEU A 73 11.152 4.446 2.528 1.00 0.00 C ATOM 1006 C LEU A 73 9.789 3.781 2.330 1.00 0.00 C ATOM 1007 O LEU A 73 8.868 4.383 1.782 1.00 0.00 O ATOM 1008 CB LEU A 73 10.979 5.847 3.139 1.00 0.00 C ATOM 1009 CG LEU A 73 12.227 6.433 3.817 1.00 0.00 C ATOM 1010 CD1 LEU A 73 12.747 5.501 4.904 1.00 0.00 C ATOM 1011 CD2 LEU A 73 13.313 6.714 2.791 1.00 0.00 C ATOM 0 H LEU A 73 11.624 5.317 0.677 1.00 0.00 H new ATOM 0 HA LEU A 73 11.730 3.828 3.215 1.00 0.00 H new ATOM 0 HB2 LEU A 73 10.660 6.530 2.352 1.00 0.00 H new ATOM 0 HB3 LEU A 73 10.174 5.807 3.872 1.00 0.00 H new ATOM 0 HG LEU A 73 11.943 7.375 4.286 1.00 0.00 H new ATOM 0 HD11 LEU A 73 13.631 5.940 5.368 1.00 0.00 H new ATOM 0 HD12 LEU A 73 11.975 5.357 5.660 1.00 0.00 H new ATOM 0 HD13 LEU A 73 13.008 4.539 4.464 1.00 0.00 H new ATOM 0 HD21 LEU A 73 14.188 7.128 3.292 1.00 0.00 H new ATOM 0 HD22 LEU A 73 13.588 5.786 2.289 1.00 0.00 H new ATOM 0 HD23 LEU A 73 12.943 7.429 2.056 1.00 0.00 H new ATOM 1023 N CYS A 74 9.671 2.531 2.780 1.00 0.00 N ATOM 1024 CA CYS A 74 8.419 1.784 2.652 1.00 0.00 C ATOM 1025 C CYS A 74 8.221 0.834 3.835 1.00 0.00 C ATOM 1026 O CYS A 74 9.146 0.119 4.224 1.00 0.00 O ATOM 1027 CB CYS A 74 8.413 0.976 1.352 1.00 0.00 C ATOM 1028 SG CYS A 74 8.771 1.955 -0.142 1.00 0.00 S ATOM 0 H CYS A 74 10.425 2.016 3.235 1.00 0.00 H new ATOM 0 HA CYS A 74 7.602 2.506 2.639 1.00 0.00 H new ATOM 0 HB2 CYS A 74 9.148 0.176 1.432 1.00 0.00 H new ATOM 0 HB3 CYS A 74 7.438 0.503 1.237 1.00 0.00 H new ATOM 1033 N GLN A 75 7.016 0.830 4.407 1.00 0.00 N ATOM 1034 CA GLN A 75 6.711 -0.046 5.535 1.00 0.00 C ATOM 1035 C GLN A 75 5.202 -0.212 5.701 1.00 0.00 C ATOM 1036 O GLN A 75 4.417 0.528 5.108 1.00 0.00 O ATOM 1037 CB GLN A 75 7.331 0.501 6.825 1.00 0.00 C ATOM 1038 CG GLN A 75 6.608 1.716 7.391 1.00 0.00 C ATOM 1039 CD GLN A 75 7.176 2.157 8.727 1.00 0.00 C ATOM 1040 OE1 GLN A 75 8.175 3.032 8.686 1.00 0.00 O flip ATOM 1041 NE2 GLN A 75 6.724 1.715 9.782 1.00 0.00 N flip ATOM 0 H GLN A 75 6.240 1.421 4.108 1.00 0.00 H new ATOM 0 HA GLN A 75 7.143 -1.025 5.329 1.00 0.00 H new ATOM 0 HB2 GLN A 75 7.337 -0.288 7.577 1.00 0.00 H new ATOM 0 HB3 GLN A 75 8.371 0.766 6.633 1.00 0.00 H new ATOM 0 HG2 GLN A 75 6.677 2.540 6.680 1.00 0.00 H new ATOM 0 HG3 GLN A 75 5.550 1.483 7.508 1.00 0.00 H new ATOM 0 HE21 GLN A 75 5.956 1.044 9.766 1.00 0.00 H new ATOM 0 HE22 GLN A 75 7.117 2.019 10.673 1.00 0.00 H new ATOM 1050 N THR A 76 4.804 -1.191 6.511 1.00 0.00 N ATOM 1051 CA THR A 76 3.392 -1.460 6.757 1.00 0.00 C ATOM 1052 C THR A 76 2.825 -0.485 7.793 1.00 0.00 C ATOM 1053 O THR A 76 3.473 -0.203 8.801 1.00 0.00 O ATOM 1054 CB THR A 76 3.191 -2.905 7.252 1.00 0.00 C ATOM 1055 OG1 THR A 76 3.743 -3.826 6.304 1.00 0.00 O ATOM 1056 CG2 THR A 76 1.717 -3.214 7.460 1.00 0.00 C ATOM 0 H THR A 76 5.443 -1.812 7.008 1.00 0.00 H new ATOM 0 HA THR A 76 2.861 -1.327 5.815 1.00 0.00 H new ATOM 0 HB THR A 76 3.704 -3.009 8.208 1.00 0.00 H new ATOM 0 HG1 THR A 76 3.283 -3.725 5.444 1.00 0.00 H new ATOM 0 HG21 THR A 76 1.606 -4.241 7.809 1.00 0.00 H new ATOM 0 HG22 THR A 76 1.303 -2.531 8.202 1.00 0.00 H new ATOM 0 HG23 THR A 76 1.183 -3.092 6.518 1.00 0.00 H new ATOM 1064 N PRO A 77 1.605 0.045 7.564 1.00 0.00 N ATOM 1065 CA PRO A 77 0.971 0.990 8.475 1.00 0.00 C ATOM 1066 C PRO A 77 0.123 0.304 9.540 1.00 0.00 C ATOM 1067 O PRO A 77 -0.531 -0.703 9.272 1.00 0.00 O ATOM 1068 CB PRO A 77 0.092 1.809 7.534 1.00 0.00 C ATOM 1069 CG PRO A 77 -0.312 0.855 6.455 1.00 0.00 C ATOM 1070 CD PRO A 77 0.742 -0.231 6.400 1.00 0.00 C ATOM 0 HA PRO A 77 1.697 1.575 9.040 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -0.779 2.208 8.054 1.00 0.00 H new ATOM 0 HB3 PRO A 77 0.637 2.660 7.125 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -1.293 0.429 6.666 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -0.386 1.368 5.496 1.00 0.00 H new ATOM 0 HD2 PRO A 77 0.295 -1.223 6.462 1.00 0.00 H new ATOM 0 HD3 PRO A 77 1.306 -0.192 5.468 1.00 0.00 H new ATOM 1078 N ALA A 78 0.148 0.855 10.753 1.00 0.00 N ATOM 1079 CA ALA A 78 -0.619 0.309 11.870 1.00 0.00 C ATOM 1080 C ALA A 78 -0.157 -1.100 12.234 1.00 0.00 C ATOM 1081 O ALA A 78 -0.744 -1.749 13.100 1.00 0.00 O ATOM 1082 CB ALA A 78 -2.107 0.313 11.545 1.00 0.00 C ATOM 0 H ALA A 78 0.695 1.684 10.987 1.00 0.00 H new ATOM 0 HA ALA A 78 -0.444 0.948 12.735 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -2.664 -0.097 12.387 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -2.435 1.335 11.355 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -2.288 -0.296 10.659 1.00 0.00 H new ATOM 1088 N GLY A 79 0.897 -1.569 11.571 1.00 0.00 N ATOM 1089 CA GLY A 79 1.419 -2.891 11.842 1.00 0.00 C ATOM 1090 C GLY A 79 0.519 -3.990 11.315 1.00 0.00 C ATOM 1091 O GLY A 79 0.376 -5.040 11.942 1.00 0.00 O ATOM 0 H GLY A 79 1.398 -1.052 10.849 1.00 0.00 H new ATOM 0 HA2 GLY A 79 2.407 -2.987 11.391 1.00 0.00 H new ATOM 0 HA3 GLY A 79 1.546 -3.014 12.918 1.00 0.00 H new ATOM 1095 N LEU A 80 -0.089 -3.747 10.158 1.00 0.00 N ATOM 1096 CA LEU A 80 -0.981 -4.723 9.541 1.00 0.00 C ATOM 1097 C LEU A 80 -0.249 -6.035 9.272 1.00 0.00 C ATOM 1098 O LEU A 80 -0.294 -6.926 10.146 1.00 0.00 O ATOM 1099 CB LEU A 80 -1.553 -4.168 8.238 1.00 0.00 C ATOM 1100 CG LEU A 80 -2.512 -2.995 8.404 1.00 0.00 C ATOM 1101 CD1 LEU A 80 -2.620 -2.214 7.111 1.00 0.00 C ATOM 1102 CD2 LEU A 80 -3.879 -3.497 8.841 1.00 0.00 C ATOM 1103 OXT LEU A 80 0.361 -6.161 8.189 1.00 0.00 O ATOM 0 H LEU A 80 0.020 -2.882 9.628 1.00 0.00 H new ATOM 0 HA LEU A 80 -1.799 -4.920 10.234 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -0.726 -3.855 7.600 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -2.072 -4.971 7.715 1.00 0.00 H new ATOM 0 HG LEU A 80 -2.123 -2.329 9.174 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -3.308 -1.380 7.246 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -1.638 -1.832 6.833 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -2.992 -2.867 6.321 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -4.557 -2.652 8.957 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -4.274 -4.179 8.088 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -3.787 -4.021 9.792 1.00 0.00 H new