USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=11 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 165:sc= 0.402 USER MOD Set 1.2: A 75 GLN :FLIP amide:sc= 1.05 F(o=-2.7!,f=1.5) USER MOD Single : A 15 SER OG : rot 35:sc= 0.599 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0.0862 X(o=0.086,f=-0.12) USER MOD Single : A 26 THR OG1 : rot 117:sc= -1.08 USER MOD Single : A 38 ASN : amide:sc= -0.0593 X(o=-0.059,f=-0.23) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -1.05 K(o=-1.1,f=-9.1!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HE2:sc= -2.24! C(o=-2.2!,f=-3.6!) USER MOD Single : A 51 SER OG : rot 74:sc= 0.158 USER MOD Single : A 52 THR OG1 : rot 60:sc= 0.247 USER MOD Single : A 58 GLN : amide:sc= -0.224 X(o=-0.22,f=0) USER MOD Single : A 70 GLN : amide:sc= -0.817 K(o=-0.82,f=-1.3) USER MOD Single : A 76 THR OG1 : rot -64:sc= 0.00148 USER MOD ----------------------------------------------------------------- ATOM 197 N CYS A 14 -2.985 6.357 1.528 1.00 0.00 N ATOM 198 CA CYS A 14 -1.831 6.350 2.443 1.00 0.00 C ATOM 199 C CYS A 14 -1.345 7.755 2.814 1.00 0.00 C ATOM 200 O CYS A 14 -0.678 8.416 2.018 1.00 0.00 O ATOM 201 CB CYS A 14 -0.681 5.573 1.817 1.00 0.00 C ATOM 202 SG CYS A 14 0.809 5.502 2.859 1.00 0.00 S ATOM 0 HA CYS A 14 -2.167 5.871 3.363 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.014 4.557 1.605 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.424 6.030 0.861 1.00 0.00 H new ATOM 207 N SER A 15 -1.644 8.202 4.036 1.00 0.00 N ATOM 208 CA SER A 15 -1.205 9.521 4.478 1.00 0.00 C ATOM 209 C SER A 15 0.085 9.371 5.271 1.00 0.00 C ATOM 210 O SER A 15 0.102 8.754 6.337 1.00 0.00 O ATOM 211 CB SER A 15 -2.282 10.193 5.332 1.00 0.00 C ATOM 212 OG SER A 15 -2.593 9.411 6.472 1.00 0.00 O ATOM 0 H SER A 15 -2.181 7.676 4.726 1.00 0.00 H new ATOM 0 HA SER A 15 -1.029 10.153 3.608 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.938 11.178 5.646 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.181 10.344 4.735 1.00 0.00 H new ATOM 0 HG SER A 15 -1.783 8.959 6.789 1.00 0.00 H new ATOM 218 N GLY A 16 1.160 9.939 4.747 1.00 0.00 N ATOM 219 CA GLY A 16 2.444 9.813 5.391 1.00 0.00 C ATOM 220 C GLY A 16 3.586 10.333 4.551 1.00 0.00 C ATOM 221 O GLY A 16 3.384 11.024 3.553 1.00 0.00 O ATOM 0 H GLY A 16 1.163 10.485 3.886 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.423 10.353 6.338 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.623 8.764 5.627 1.00 0.00 H new ATOM 225 N LEU A 17 4.791 9.987 4.976 1.00 0.00 N ATOM 226 CA LEU A 17 6.007 10.349 4.270 1.00 0.00 C ATOM 227 C LEU A 17 5.992 9.768 2.859 1.00 0.00 C ATOM 228 O LEU A 17 6.434 10.404 1.904 1.00 0.00 O ATOM 229 CB LEU A 17 7.219 9.809 5.048 1.00 0.00 C ATOM 230 CG LEU A 17 8.559 10.475 4.741 1.00 0.00 C ATOM 231 CD1 LEU A 17 9.069 10.068 3.366 1.00 0.00 C ATOM 232 CD2 LEU A 17 8.409 11.980 4.844 1.00 0.00 C ATOM 0 H LEU A 17 4.952 9.445 5.825 1.00 0.00 H new ATOM 0 HA LEU A 17 6.073 11.434 4.195 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.018 9.915 6.114 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.311 8.742 4.845 1.00 0.00 H new ATOM 0 HG LEU A 17 9.297 10.142 5.471 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.024 10.556 3.173 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.201 8.987 3.332 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.348 10.369 2.607 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.365 12.457 4.625 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.661 12.321 4.128 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.093 12.246 5.853 1.00 0.00 H new ATOM 244 N TYR A 18 5.458 8.558 2.742 1.00 0.00 N ATOM 245 CA TYR A 18 5.401 7.862 1.454 1.00 0.00 C ATOM 246 C TYR A 18 4.249 8.373 0.590 1.00 0.00 C ATOM 247 O TYR A 18 4.366 8.477 -0.631 1.00 0.00 O ATOM 248 CB TYR A 18 5.245 6.365 1.713 1.00 0.00 C ATOM 249 CG TYR A 18 5.615 5.959 3.122 1.00 0.00 C ATOM 250 CD1 TYR A 18 6.945 5.875 3.513 1.00 0.00 C ATOM 251 CD2 TYR A 18 4.634 5.679 4.068 1.00 0.00 C ATOM 252 CE1 TYR A 18 7.290 5.523 4.801 1.00 0.00 C ATOM 253 CE2 TYR A 18 4.972 5.323 5.360 1.00 0.00 C ATOM 254 CZ TYR A 18 6.300 5.248 5.721 1.00 0.00 C ATOM 255 OH TYR A 18 6.639 4.901 7.008 1.00 0.00 O ATOM 0 H TYR A 18 5.057 8.035 3.521 1.00 0.00 H new ATOM 0 HA TYR A 18 6.324 8.055 0.908 1.00 0.00 H new ATOM 0 HB2 TYR A 18 4.212 6.076 1.518 1.00 0.00 H new ATOM 0 HB3 TYR A 18 5.868 5.815 1.008 1.00 0.00 H new ATOM 0 HD1 TYR A 18 7.723 6.089 2.795 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.593 5.741 3.789 1.00 0.00 H new ATOM 0 HE1 TYR A 18 8.330 5.463 5.088 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.200 5.105 6.083 1.00 0.00 H new ATOM 0 HH TYR A 18 5.850 4.974 7.585 1.00 0.00 H new ATOM 265 N GLY A 19 3.153 8.697 1.250 1.00 0.00 N ATOM 266 CA GLY A 19 1.979 9.252 0.590 1.00 0.00 C ATOM 267 C GLY A 19 1.362 8.378 -0.497 1.00 0.00 C ATOM 268 O GLY A 19 0.255 8.668 -0.951 1.00 0.00 O ATOM 0 H GLY A 19 3.048 8.584 2.258 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.219 9.452 1.346 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.251 10.211 0.150 1.00 0.00 H new ATOM 272 N THR A 20 2.047 7.316 -0.929 1.00 0.00 N ATOM 273 CA THR A 20 1.505 6.464 -1.985 1.00 0.00 C ATOM 274 C THR A 20 1.297 5.028 -1.522 1.00 0.00 C ATOM 275 O THR A 20 2.243 4.341 -1.139 1.00 0.00 O ATOM 276 CB THR A 20 2.411 6.451 -3.228 1.00 0.00 C ATOM 277 OG1 THR A 20 2.692 7.793 -3.648 1.00 0.00 O ATOM 278 CG2 THR A 20 1.739 5.692 -4.362 1.00 0.00 C ATOM 0 H THR A 20 2.959 7.031 -0.572 1.00 0.00 H new ATOM 0 HA THR A 20 0.538 6.896 -2.242 1.00 0.00 H new ATOM 0 HB THR A 20 3.345 5.953 -2.970 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.271 7.774 -4.439 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.391 5.691 -5.235 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.548 4.665 -4.050 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.795 6.176 -4.614 1.00 0.00 H new ATOM 286 N ALA A 21 0.050 4.574 -1.599 1.00 0.00 N ATOM 287 CA ALA A 21 -0.305 3.219 -1.195 1.00 0.00 C ATOM 288 C ALA A 21 -0.107 2.251 -2.357 1.00 0.00 C ATOM 289 O ALA A 21 -0.887 2.247 -3.307 1.00 0.00 O ATOM 290 CB ALA A 21 -1.749 3.182 -0.705 1.00 0.00 C ATOM 0 H ALA A 21 -0.735 5.129 -1.940 1.00 0.00 H new ATOM 0 HA ALA A 21 0.348 2.911 -0.378 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.006 2.166 -0.405 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.861 3.851 0.148 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.414 3.502 -1.507 1.00 0.00 H new ATOM 296 N GLN A 22 0.935 1.425 -2.273 1.00 0.00 N ATOM 297 CA GLN A 22 1.237 0.472 -3.338 1.00 0.00 C ATOM 298 C GLN A 22 1.353 -0.952 -2.805 1.00 0.00 C ATOM 299 O GLN A 22 1.013 -1.230 -1.655 1.00 0.00 O ATOM 300 CB GLN A 22 2.537 0.860 -4.048 1.00 0.00 C ATOM 301 CG GLN A 22 2.477 2.209 -4.746 1.00 0.00 C ATOM 302 CD GLN A 22 1.630 2.177 -6.003 1.00 0.00 C ATOM 303 OE1 GLN A 22 2.120 1.866 -7.088 1.00 0.00 O ATOM 304 NE2 GLN A 22 0.352 2.506 -5.866 1.00 0.00 N ATOM 0 H GLN A 22 1.580 1.397 -1.483 1.00 0.00 H new ATOM 0 HA GLN A 22 0.409 0.504 -4.047 1.00 0.00 H new ATOM 0 HB2 GLN A 22 3.347 0.874 -3.319 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.782 0.092 -4.782 1.00 0.00 H new ATOM 0 HG2 GLN A 22 2.073 2.952 -4.059 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.488 2.527 -5.001 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.014 2.758 -4.948 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.264 2.507 -6.679 1.00 0.00 H new ATOM 313 N CYS A 23 1.838 -1.845 -3.661 1.00 0.00 N ATOM 314 CA CYS A 23 2.008 -3.246 -3.310 1.00 0.00 C ATOM 315 C CYS A 23 3.268 -3.792 -3.968 1.00 0.00 C ATOM 316 O CYS A 23 3.542 -3.501 -5.132 1.00 0.00 O ATOM 317 CB CYS A 23 0.790 -4.057 -3.756 1.00 0.00 C ATOM 318 SG CYS A 23 0.549 -5.599 -2.822 1.00 0.00 S ATOM 0 H CYS A 23 2.123 -1.617 -4.614 1.00 0.00 H new ATOM 0 HA CYS A 23 2.104 -3.330 -2.227 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.102 -3.439 -3.655 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.893 -4.297 -4.814 1.00 0.00 H new ATOM 323 N CYS A 24 4.032 -4.584 -3.226 1.00 0.00 N ATOM 324 CA CYS A 24 5.270 -5.143 -3.751 1.00 0.00 C ATOM 325 C CYS A 24 5.671 -6.406 -2.993 1.00 0.00 C ATOM 326 O CYS A 24 5.048 -6.770 -1.995 1.00 0.00 O ATOM 327 CB CYS A 24 6.384 -4.097 -3.662 1.00 0.00 C ATOM 328 SG CYS A 24 7.651 -4.237 -4.963 1.00 0.00 S ATOM 0 H CYS A 24 3.818 -4.852 -2.265 1.00 0.00 H new ATOM 0 HA CYS A 24 5.110 -5.416 -4.794 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.938 -3.104 -3.711 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.868 -4.181 -2.689 1.00 0.00 H new ATOM 333 N ALA A 25 6.715 -7.072 -3.479 1.00 0.00 N ATOM 334 CA ALA A 25 7.209 -8.294 -2.858 1.00 0.00 C ATOM 335 C ALA A 25 8.396 -7.996 -1.955 1.00 0.00 C ATOM 336 O ALA A 25 8.975 -6.912 -2.014 1.00 0.00 O ATOM 337 CB ALA A 25 7.592 -9.310 -3.923 1.00 0.00 C ATOM 0 H ALA A 25 7.237 -6.782 -4.306 1.00 0.00 H new ATOM 0 HA ALA A 25 6.412 -8.716 -2.245 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.959 -10.218 -3.444 1.00 0.00 H new ATOM 0 HB2 ALA A 25 6.718 -9.548 -4.530 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.373 -8.894 -4.559 1.00 0.00 H new ATOM 343 N THR A 26 8.757 -8.963 -1.120 1.00 0.00 N ATOM 344 CA THR A 26 9.873 -8.789 -0.200 1.00 0.00 C ATOM 345 C THR A 26 10.905 -9.904 -0.348 1.00 0.00 C ATOM 346 O THR A 26 10.591 -10.997 -0.823 1.00 0.00 O ATOM 347 CB THR A 26 9.392 -8.734 1.261 1.00 0.00 C ATOM 348 OG1 THR A 26 10.436 -8.230 2.094 1.00 0.00 O ATOM 349 CG2 THR A 26 8.971 -10.110 1.753 1.00 0.00 C ATOM 0 H THR A 26 8.296 -9.871 -1.061 1.00 0.00 H new ATOM 0 HA THR A 26 10.342 -7.840 -0.457 1.00 0.00 H new ATOM 0 HB THR A 26 8.527 -8.072 1.309 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.151 -7.385 2.501 1.00 0.00 H new ATOM 0 HG21 THR A 26 8.636 -10.040 2.788 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.157 -10.485 1.133 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.818 -10.793 1.691 1.00 0.00 H new ATOM 357 N ASP A 27 12.140 -9.618 0.064 1.00 0.00 N ATOM 358 CA ASP A 27 13.222 -10.589 -0.027 1.00 0.00 C ATOM 359 C ASP A 27 13.229 -11.520 1.178 1.00 0.00 C ATOM 360 O ASP A 27 12.294 -11.529 1.979 1.00 0.00 O ATOM 361 CB ASP A 27 14.570 -9.871 -0.142 1.00 0.00 C ATOM 362 CG ASP A 27 15.101 -9.417 1.202 1.00 0.00 C ATOM 363 OD1 ASP A 27 14.421 -8.609 1.865 1.00 0.00 O ATOM 364 OD2 ASP A 27 16.197 -9.870 1.591 1.00 0.00 O ATOM 0 H ASP A 27 12.413 -8.720 0.464 1.00 0.00 H new ATOM 0 HA ASP A 27 13.059 -11.191 -0.921 1.00 0.00 H new ATOM 0 HB2 ASP A 27 15.295 -10.538 -0.609 1.00 0.00 H new ATOM 0 HB3 ASP A 27 14.463 -9.007 -0.798 1.00 0.00 H new ATOM 369 N VAL A 28 14.293 -12.301 1.298 1.00 0.00 N ATOM 370 CA VAL A 28 14.437 -13.250 2.393 1.00 0.00 C ATOM 371 C VAL A 28 14.459 -12.568 3.761 1.00 0.00 C ATOM 372 O VAL A 28 13.797 -13.021 4.696 1.00 0.00 O ATOM 373 CB VAL A 28 15.710 -14.097 2.228 1.00 0.00 C ATOM 374 CG1 VAL A 28 15.513 -15.118 1.124 1.00 0.00 C ATOM 375 CG2 VAL A 28 16.914 -13.215 1.938 1.00 0.00 C ATOM 0 H VAL A 28 15.076 -12.295 0.644 1.00 0.00 H new ATOM 0 HA VAL A 28 13.560 -13.896 2.351 1.00 0.00 H new ATOM 0 HB VAL A 28 15.901 -14.624 3.163 1.00 0.00 H new ATOM 0 HG11 VAL A 28 16.419 -15.714 1.013 1.00 0.00 H new ATOM 0 HG12 VAL A 28 14.678 -15.771 1.377 1.00 0.00 H new ATOM 0 HG13 VAL A 28 15.300 -14.604 0.187 1.00 0.00 H new ATOM 0 HG21 VAL A 28 17.802 -13.837 1.825 1.00 0.00 H new ATOM 0 HG22 VAL A 28 16.743 -12.657 1.018 1.00 0.00 H new ATOM 0 HG23 VAL A 28 17.062 -12.518 2.763 1.00 0.00 H new ATOM 385 N LEU A 29 15.215 -11.478 3.879 1.00 0.00 N ATOM 386 CA LEU A 29 15.325 -10.762 5.143 1.00 0.00 C ATOM 387 C LEU A 29 14.117 -9.854 5.385 1.00 0.00 C ATOM 388 O LEU A 29 13.842 -9.467 6.521 1.00 0.00 O ATOM 389 CB LEU A 29 16.618 -9.950 5.165 1.00 0.00 C ATOM 390 CG LEU A 29 17.862 -10.736 4.759 1.00 0.00 C ATOM 391 CD1 LEU A 29 19.054 -9.806 4.610 1.00 0.00 C ATOM 392 CD2 LEU A 29 18.151 -11.825 5.780 1.00 0.00 C ATOM 0 H LEU A 29 15.758 -11.074 3.116 1.00 0.00 H new ATOM 0 HA LEU A 29 15.346 -11.496 5.948 1.00 0.00 H new ATOM 0 HB2 LEU A 29 16.508 -9.096 4.496 1.00 0.00 H new ATOM 0 HB3 LEU A 29 16.766 -9.552 6.169 1.00 0.00 H new ATOM 0 HG LEU A 29 17.678 -11.208 3.794 1.00 0.00 H new ATOM 0 HD11 LEU A 29 19.932 -10.383 4.320 1.00 0.00 H new ATOM 0 HD12 LEU A 29 18.841 -9.061 3.844 1.00 0.00 H new ATOM 0 HD13 LEU A 29 19.246 -9.306 5.559 1.00 0.00 H new ATOM 0 HD21 LEU A 29 19.040 -12.379 5.479 1.00 0.00 H new ATOM 0 HD22 LEU A 29 18.318 -11.372 6.757 1.00 0.00 H new ATOM 0 HD23 LEU A 29 17.302 -12.506 5.836 1.00 0.00 H new ATOM 404 N GLY A 30 13.399 -9.518 4.315 1.00 0.00 N ATOM 405 CA GLY A 30 12.224 -8.670 4.448 1.00 0.00 C ATOM 406 C GLY A 30 12.417 -7.273 3.878 1.00 0.00 C ATOM 407 O GLY A 30 11.444 -6.544 3.676 1.00 0.00 O ATOM 0 H GLY A 30 13.608 -9.816 3.362 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.383 -9.146 3.944 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.960 -8.590 5.503 1.00 0.00 H new ATOM 411 N VAL A 31 13.666 -6.883 3.630 1.00 0.00 N ATOM 412 CA VAL A 31 13.952 -5.566 3.077 1.00 0.00 C ATOM 413 C VAL A 31 14.251 -5.650 1.582 1.00 0.00 C ATOM 414 O VAL A 31 15.314 -6.129 1.182 1.00 0.00 O ATOM 415 CB VAL A 31 15.149 -4.905 3.791 1.00 0.00 C ATOM 416 CG1 VAL A 31 15.340 -3.476 3.307 1.00 0.00 C ATOM 417 CG2 VAL A 31 14.960 -4.946 5.299 1.00 0.00 C ATOM 0 H VAL A 31 14.490 -7.459 3.803 1.00 0.00 H new ATOM 0 HA VAL A 31 13.062 -4.957 3.234 1.00 0.00 H new ATOM 0 HB VAL A 31 16.050 -5.468 3.546 1.00 0.00 H new ATOM 0 HG11 VAL A 31 16.189 -3.028 3.823 1.00 0.00 H new ATOM 0 HG12 VAL A 31 15.527 -3.478 2.233 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.441 -2.897 3.518 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.814 -4.475 5.786 1.00 0.00 H new ATOM 0 HG22 VAL A 31 14.049 -4.410 5.566 1.00 0.00 H new ATOM 0 HG23 VAL A 31 14.881 -5.982 5.628 1.00 0.00 H new ATOM 427 N ALA A 32 13.315 -5.172 0.763 1.00 0.00 N ATOM 428 CA ALA A 32 13.478 -5.185 -0.688 1.00 0.00 C ATOM 429 C ALA A 32 12.260 -4.592 -1.392 1.00 0.00 C ATOM 430 O ALA A 32 11.215 -4.377 -0.779 1.00 0.00 O ATOM 431 CB ALA A 32 13.719 -6.603 -1.187 1.00 0.00 C ATOM 0 H ALA A 32 12.434 -4.770 1.082 1.00 0.00 H new ATOM 0 HA ALA A 32 14.345 -4.568 -0.924 1.00 0.00 H new ATOM 0 HB1 ALA A 32 13.838 -6.592 -2.270 1.00 0.00 H new ATOM 0 HB2 ALA A 32 14.623 -7.002 -0.727 1.00 0.00 H new ATOM 0 HB3 ALA A 32 12.869 -7.231 -0.922 1.00 0.00 H new ATOM 437 N ASP A 33 12.414 -4.333 -2.686 1.00 0.00 N ATOM 438 CA ASP A 33 11.340 -3.776 -3.503 1.00 0.00 C ATOM 439 C ASP A 33 11.224 -4.567 -4.807 1.00 0.00 C ATOM 440 O ASP A 33 11.452 -4.033 -5.894 1.00 0.00 O ATOM 441 CB ASP A 33 11.611 -2.288 -3.788 1.00 0.00 C ATOM 442 CG ASP A 33 11.551 -1.445 -2.529 1.00 0.00 C ATOM 443 OD1 ASP A 33 12.563 -1.396 -1.799 1.00 0.00 O ATOM 444 OD2 ASP A 33 10.491 -0.836 -2.273 1.00 0.00 O ATOM 0 H ASP A 33 13.281 -4.502 -3.196 1.00 0.00 H new ATOM 0 HA ASP A 33 10.396 -3.853 -2.963 1.00 0.00 H new ATOM 0 HB2 ASP A 33 12.593 -2.181 -4.249 1.00 0.00 H new ATOM 0 HB3 ASP A 33 10.880 -1.918 -4.506 1.00 0.00 H new ATOM 449 N LEU A 34 10.868 -5.849 -4.685 1.00 0.00 N ATOM 450 CA LEU A 34 10.741 -6.731 -5.841 1.00 0.00 C ATOM 451 C LEU A 34 9.322 -6.731 -6.390 1.00 0.00 C ATOM 452 O LEU A 34 8.362 -6.904 -5.647 1.00 0.00 O ATOM 453 CB LEU A 34 11.122 -8.152 -5.443 1.00 0.00 C ATOM 454 CG LEU A 34 12.175 -8.237 -4.340 1.00 0.00 C ATOM 455 CD1 LEU A 34 12.209 -9.626 -3.728 1.00 0.00 C ATOM 456 CD2 LEU A 34 13.538 -7.859 -4.891 1.00 0.00 C ATOM 0 H LEU A 34 10.663 -6.297 -3.792 1.00 0.00 H new ATOM 0 HA LEU A 34 11.410 -6.362 -6.619 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.225 -8.677 -5.114 1.00 0.00 H new ATOM 0 HB3 LEU A 34 11.493 -8.676 -6.324 1.00 0.00 H new ATOM 0 HG LEU A 34 11.908 -7.532 -3.552 1.00 0.00 H new ATOM 0 HD11 LEU A 34 12.967 -9.660 -2.945 1.00 0.00 H new ATOM 0 HD12 LEU A 34 11.234 -9.859 -3.300 1.00 0.00 H new ATOM 0 HD13 LEU A 34 12.450 -10.358 -4.499 1.00 0.00 H new ATOM 0 HD21 LEU A 34 14.282 -7.923 -4.097 1.00 0.00 H new ATOM 0 HD22 LEU A 34 13.807 -8.543 -5.696 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.505 -6.840 -5.276 1.00 0.00 H new ATOM 468 N ASP A 35 9.206 -6.562 -7.699 1.00 0.00 N ATOM 469 CA ASP A 35 7.904 -6.540 -8.358 1.00 0.00 C ATOM 470 C ASP A 35 6.968 -5.541 -7.684 1.00 0.00 C ATOM 471 O ASP A 35 6.145 -5.914 -6.847 1.00 0.00 O ATOM 472 CB ASP A 35 7.273 -7.934 -8.336 1.00 0.00 C ATOM 473 CG ASP A 35 8.184 -8.990 -8.929 1.00 0.00 C ATOM 474 OD1 ASP A 35 8.127 -9.200 -10.160 1.00 0.00 O ATOM 475 OD2 ASP A 35 8.954 -9.609 -8.164 1.00 0.00 O ATOM 0 H ASP A 35 9.999 -6.438 -8.329 1.00 0.00 H new ATOM 0 HA ASP A 35 8.056 -6.231 -9.392 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.030 -8.204 -7.308 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.335 -7.914 -8.891 1.00 0.00 H new ATOM 480 N CYS A 36 7.090 -4.271 -8.060 1.00 0.00 N ATOM 481 CA CYS A 36 6.253 -3.219 -7.489 1.00 0.00 C ATOM 482 C CYS A 36 5.231 -2.737 -8.517 1.00 0.00 C ATOM 483 O CYS A 36 5.580 -2.458 -9.664 1.00 0.00 O ATOM 484 CB CYS A 36 7.115 -2.039 -7.027 1.00 0.00 C ATOM 485 SG CYS A 36 8.045 -2.313 -5.478 1.00 0.00 S ATOM 0 H CYS A 36 7.760 -3.945 -8.757 1.00 0.00 H new ATOM 0 HA CYS A 36 5.726 -3.631 -6.628 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.823 -1.795 -7.819 1.00 0.00 H new ATOM 0 HB3 CYS A 36 6.471 -1.169 -6.896 1.00 0.00 H new ATOM 490 N ALA A 37 3.969 -2.643 -8.103 1.00 0.00 N ATOM 491 CA ALA A 37 2.905 -2.202 -8.998 1.00 0.00 C ATOM 492 C ALA A 37 1.758 -1.568 -8.223 1.00 0.00 C ATOM 493 O ALA A 37 1.815 -1.443 -6.999 1.00 0.00 O ATOM 494 CB ALA A 37 2.399 -3.372 -9.827 1.00 0.00 C ATOM 0 H ALA A 37 3.660 -2.866 -7.157 1.00 0.00 H new ATOM 0 HA ALA A 37 3.317 -1.445 -9.665 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.605 -3.031 -10.491 1.00 0.00 H new ATOM 0 HB2 ALA A 37 3.218 -3.779 -10.420 1.00 0.00 H new ATOM 0 HB3 ALA A 37 2.011 -4.146 -9.165 1.00 0.00 H new ATOM 500 N ASN A 38 0.716 -1.168 -8.946 1.00 0.00 N ATOM 501 CA ASN A 38 -0.449 -0.544 -8.329 1.00 0.00 C ATOM 502 C ASN A 38 -1.344 -1.600 -7.676 1.00 0.00 C ATOM 503 O ASN A 38 -1.532 -2.687 -8.225 1.00 0.00 O ATOM 504 CB ASN A 38 -1.252 0.244 -9.379 1.00 0.00 C ATOM 505 CG ASN A 38 -2.164 -0.654 -10.196 1.00 0.00 C ATOM 506 OD1 ASN A 38 -3.326 -0.859 -9.844 1.00 0.00 O ATOM 507 ND2 ASN A 38 -1.642 -1.199 -11.289 1.00 0.00 N ATOM 0 H ASN A 38 0.655 -1.265 -9.960 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.100 0.144 -7.559 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.849 1.007 -8.880 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -0.564 0.763 -10.046 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -2.209 -1.814 -11.873 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -0.674 -1.003 -11.545 1.00 0.00 H new ATOM 514 N PRO A 39 -1.908 -1.295 -6.491 1.00 0.00 N ATOM 515 CA PRO A 39 -2.781 -2.211 -5.770 1.00 0.00 C ATOM 516 C PRO A 39 -4.249 -2.017 -6.149 1.00 0.00 C ATOM 517 O PRO A 39 -4.842 -0.989 -5.820 1.00 0.00 O ATOM 518 CB PRO A 39 -2.542 -1.806 -4.319 1.00 0.00 C ATOM 519 CG PRO A 39 -2.270 -0.336 -4.372 1.00 0.00 C ATOM 520 CD PRO A 39 -1.750 -0.025 -5.759 1.00 0.00 C ATOM 0 HA PRO A 39 -2.571 -3.259 -5.984 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -3.411 -2.025 -3.699 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -1.700 -2.349 -3.890 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.178 0.231 -4.166 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.539 -0.053 -3.615 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.318 0.779 -6.227 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.708 0.294 -5.733 1.00 0.00 H new ATOM 528 N PRO A 40 -4.863 -2.992 -6.847 1.00 0.00 N ATOM 529 CA PRO A 40 -6.255 -2.882 -7.262 1.00 0.00 C ATOM 530 C PRO A 40 -7.227 -3.458 -6.236 1.00 0.00 C ATOM 531 O PRO A 40 -7.247 -4.665 -5.989 1.00 0.00 O ATOM 532 CB PRO A 40 -6.263 -3.725 -8.532 1.00 0.00 C ATOM 533 CG PRO A 40 -5.265 -4.813 -8.272 1.00 0.00 C ATOM 534 CD PRO A 40 -4.266 -4.266 -7.278 1.00 0.00 C ATOM 0 HA PRO A 40 -6.577 -1.848 -7.389 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -7.254 -4.135 -8.729 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -5.984 -3.132 -9.403 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -5.757 -5.701 -7.876 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.768 -5.109 -9.196 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -4.124 -4.946 -6.438 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.288 -4.115 -7.735 1.00 0.00 H new ATOM 542 N ALA A 41 -8.035 -2.581 -5.646 1.00 0.00 N ATOM 543 CA ALA A 41 -9.034 -2.983 -4.663 1.00 0.00 C ATOM 544 C ALA A 41 -9.875 -1.789 -4.233 1.00 0.00 C ATOM 545 O ALA A 41 -9.683 -0.675 -4.720 1.00 0.00 O ATOM 546 CB ALA A 41 -8.371 -3.622 -3.453 1.00 0.00 C ATOM 0 H ALA A 41 -8.016 -1.579 -5.835 1.00 0.00 H new ATOM 0 HA ALA A 41 -9.689 -3.720 -5.128 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.134 -3.914 -2.732 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.812 -4.503 -3.767 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.691 -2.907 -2.991 1.00 0.00 H new ATOM 552 N THR A 42 -10.807 -2.026 -3.316 1.00 0.00 N ATOM 553 CA THR A 42 -11.636 -0.960 -2.784 1.00 0.00 C ATOM 554 C THR A 42 -11.194 -0.652 -1.359 1.00 0.00 C ATOM 555 O THR A 42 -11.719 -1.216 -0.400 1.00 0.00 O ATOM 556 CB THR A 42 -13.123 -1.348 -2.786 1.00 0.00 C ATOM 557 OG1 THR A 42 -13.522 -1.757 -4.100 1.00 0.00 O ATOM 558 CG2 THR A 42 -13.976 -0.176 -2.334 1.00 0.00 C ATOM 0 H THR A 42 -11.004 -2.948 -2.928 1.00 0.00 H new ATOM 0 HA THR A 42 -11.517 -0.082 -3.419 1.00 0.00 H new ATOM 0 HB THR A 42 -13.266 -2.177 -2.093 1.00 0.00 H new ATOM 0 HG1 THR A 42 -14.470 -2.004 -4.092 1.00 0.00 H new ATOM 0 HG21 THR A 42 -15.027 -0.467 -2.341 1.00 0.00 H new ATOM 0 HG22 THR A 42 -13.687 0.116 -1.325 1.00 0.00 H new ATOM 0 HG23 THR A 42 -13.828 0.665 -3.012 1.00 0.00 H new ATOM 566 N LEU A 43 -10.226 0.249 -1.230 1.00 0.00 N ATOM 567 CA LEU A 43 -9.686 0.608 0.080 1.00 0.00 C ATOM 568 C LEU A 43 -10.755 1.235 0.973 1.00 0.00 C ATOM 569 O LEU A 43 -11.369 2.238 0.611 1.00 0.00 O ATOM 570 CB LEU A 43 -8.492 1.563 -0.064 1.00 0.00 C ATOM 571 CG LEU A 43 -7.417 1.136 -1.075 1.00 0.00 C ATOM 572 CD1 LEU A 43 -6.161 1.973 -0.895 1.00 0.00 C ATOM 573 CD2 LEU A 43 -7.092 -0.348 -0.938 1.00 0.00 C ATOM 0 H LEU A 43 -9.799 0.744 -2.013 1.00 0.00 H new ATOM 0 HA LEU A 43 -9.345 -0.312 0.554 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -8.868 2.544 -0.354 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -8.022 1.677 0.913 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.810 1.303 -2.078 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.408 1.659 -1.618 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.399 3.025 -1.052 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -5.774 1.836 0.115 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -6.328 -0.622 -1.666 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.723 -0.548 0.068 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -7.992 -0.936 -1.118 1.00 0.00 H new ATOM 585 N ALA A 44 -10.972 0.631 2.143 1.00 0.00 N ATOM 586 CA ALA A 44 -11.968 1.127 3.089 1.00 0.00 C ATOM 587 C ALA A 44 -11.341 1.487 4.435 1.00 0.00 C ATOM 588 O ALA A 44 -11.784 2.422 5.103 1.00 0.00 O ATOM 589 CB ALA A 44 -13.068 0.097 3.280 1.00 0.00 C ATOM 0 H ALA A 44 -10.471 -0.201 2.456 1.00 0.00 H new ATOM 0 HA ALA A 44 -12.397 2.038 2.671 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -13.805 0.478 3.987 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -13.552 -0.100 2.323 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -12.638 -0.827 3.667 1.00 0.00 H new ATOM 595 N ASN A 45 -10.309 0.742 4.830 1.00 0.00 N ATOM 596 CA ASN A 45 -9.632 0.986 6.099 1.00 0.00 C ATOM 597 C ASN A 45 -8.267 0.295 6.138 1.00 0.00 C ATOM 598 O ASN A 45 -7.859 -0.342 5.168 1.00 0.00 O ATOM 599 CB ASN A 45 -10.505 0.525 7.278 1.00 0.00 C ATOM 600 CG ASN A 45 -10.445 -0.976 7.535 1.00 0.00 C ATOM 601 OD1 ASN A 45 -9.486 -1.471 8.124 1.00 0.00 O ATOM 602 ND2 ASN A 45 -11.479 -1.706 7.118 1.00 0.00 N ATOM 0 H ASN A 45 -9.926 -0.033 4.289 1.00 0.00 H new ATOM 0 HA ASN A 45 -9.468 2.060 6.190 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -10.191 1.052 8.179 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -11.539 0.811 7.086 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -11.493 -2.712 7.284 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -12.256 -1.258 6.633 1.00 0.00 H new ATOM 609 N ALA A 46 -7.565 0.437 7.263 1.00 0.00 N ATOM 610 CA ALA A 46 -6.240 -0.162 7.433 1.00 0.00 C ATOM 611 C ALA A 46 -6.229 -1.642 7.061 1.00 0.00 C ATOM 612 O ALA A 46 -5.497 -2.059 6.163 1.00 0.00 O ATOM 613 CB ALA A 46 -5.757 0.021 8.864 1.00 0.00 C ATOM 0 H ALA A 46 -7.893 0.963 8.073 1.00 0.00 H new ATOM 0 HA ALA A 46 -5.561 0.353 6.754 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -4.771 -0.429 8.975 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.699 1.085 9.095 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.455 -0.461 9.548 1.00 0.00 H new ATOM 619 N THR A 47 -7.039 -2.429 7.757 1.00 0.00 N ATOM 620 CA THR A 47 -7.120 -3.858 7.508 1.00 0.00 C ATOM 621 C THR A 47 -7.562 -4.132 6.078 1.00 0.00 C ATOM 622 O THR A 47 -7.086 -5.070 5.440 1.00 0.00 O ATOM 623 CB THR A 47 -8.097 -4.522 8.493 1.00 0.00 C ATOM 624 OG1 THR A 47 -7.550 -4.498 9.817 1.00 0.00 O ATOM 625 CG2 THR A 47 -8.396 -5.955 8.090 1.00 0.00 C ATOM 0 H THR A 47 -7.652 -2.097 8.502 1.00 0.00 H new ATOM 0 HA THR A 47 -6.127 -4.283 7.654 1.00 0.00 H new ATOM 0 HB THR A 47 -9.030 -3.959 8.472 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.179 -4.921 10.438 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.089 -6.397 8.806 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.843 -5.968 7.096 1.00 0.00 H new ATOM 0 HG23 THR A 47 -7.470 -6.530 8.079 1.00 0.00 H new ATOM 633 N HIS A 48 -8.477 -3.308 5.582 1.00 0.00 N ATOM 634 CA HIS A 48 -8.971 -3.456 4.223 1.00 0.00 C ATOM 635 C HIS A 48 -7.825 -3.291 3.234 1.00 0.00 C ATOM 636 O HIS A 48 -7.805 -3.918 2.175 1.00 0.00 O ATOM 637 CB HIS A 48 -10.064 -2.429 3.942 1.00 0.00 C ATOM 638 CG HIS A 48 -11.098 -2.911 2.973 1.00 0.00 C ATOM 639 ND1 HIS A 48 -12.437 -3.011 3.288 1.00 0.00 N ATOM 640 CD2 HIS A 48 -10.984 -3.325 1.688 1.00 0.00 C ATOM 641 CE1 HIS A 48 -13.101 -3.463 2.239 1.00 0.00 C ATOM 642 NE2 HIS A 48 -12.243 -3.662 1.257 1.00 0.00 N ATOM 0 H HIS A 48 -8.890 -2.533 6.101 1.00 0.00 H new ATOM 0 HA HIS A 48 -9.396 -4.453 4.109 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.552 -2.163 4.880 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -9.606 -1.520 3.551 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -12.850 -2.773 4.190 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -10.073 -3.380 1.111 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.165 -3.640 2.193 1.00 0.00 H new ATOM 651 N PHE A 49 -6.870 -2.436 3.594 1.00 0.00 N ATOM 652 CA PHE A 49 -5.703 -2.190 2.757 1.00 0.00 C ATOM 653 C PHE A 49 -4.813 -3.427 2.725 1.00 0.00 C ATOM 654 O PHE A 49 -4.171 -3.717 1.716 1.00 0.00 O ATOM 655 CB PHE A 49 -4.915 -0.981 3.280 1.00 0.00 C ATOM 656 CG PHE A 49 -3.702 -0.641 2.457 1.00 0.00 C ATOM 657 CD1 PHE A 49 -3.769 -0.604 1.072 1.00 0.00 C ATOM 658 CD2 PHE A 49 -2.493 -0.354 3.072 1.00 0.00 C ATOM 659 CE1 PHE A 49 -2.654 -0.293 0.317 1.00 0.00 C ATOM 660 CE2 PHE A 49 -1.375 -0.041 2.322 1.00 0.00 C ATOM 661 CZ PHE A 49 -1.456 -0.010 0.944 1.00 0.00 C ATOM 0 H PHE A 49 -6.884 -1.902 4.463 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.039 -1.971 1.743 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.576 -0.115 3.310 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -4.602 -1.179 4.305 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -4.704 -0.821 0.577 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -2.424 -0.375 4.150 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -2.719 -0.271 -0.761 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -0.439 0.179 2.813 1.00 0.00 H new ATOM 0 HZ PHE A 49 -0.583 0.235 0.357 1.00 0.00 H new ATOM 671 N GLU A 50 -4.778 -4.151 3.842 1.00 0.00 N ATOM 672 CA GLU A 50 -3.986 -5.368 3.940 1.00 0.00 C ATOM 673 C GLU A 50 -4.594 -6.458 3.066 1.00 0.00 C ATOM 674 O GLU A 50 -3.884 -7.196 2.383 1.00 0.00 O ATOM 675 CB GLU A 50 -3.918 -5.837 5.396 1.00 0.00 C ATOM 676 CG GLU A 50 -3.194 -7.161 5.578 1.00 0.00 C ATOM 677 CD GLU A 50 -3.224 -7.650 7.012 1.00 0.00 C ATOM 678 OE1 GLU A 50 -4.241 -8.255 7.412 1.00 0.00 O ATOM 679 OE2 GLU A 50 -2.231 -7.429 7.735 1.00 0.00 O ATOM 0 H GLU A 50 -5.291 -3.913 4.691 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.975 -5.159 3.591 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -3.416 -5.074 5.991 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.932 -5.931 5.786 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.650 -7.912 4.933 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -2.158 -7.051 5.257 1.00 0.00 H new ATOM 686 N SER A 51 -5.919 -6.546 3.097 1.00 0.00 N ATOM 687 CA SER A 51 -6.657 -7.515 2.330 1.00 0.00 C ATOM 688 C SER A 51 -6.491 -7.276 0.829 1.00 0.00 C ATOM 689 O SER A 51 -6.769 -8.158 0.016 1.00 0.00 O ATOM 690 CB SER A 51 -8.126 -7.403 2.729 1.00 0.00 C ATOM 691 OG SER A 51 -8.299 -7.659 4.114 1.00 0.00 O ATOM 0 H SER A 51 -6.507 -5.936 3.664 1.00 0.00 H new ATOM 0 HA SER A 51 -6.279 -8.516 2.538 1.00 0.00 H new ATOM 0 HB2 SER A 51 -8.496 -6.406 2.491 1.00 0.00 H new ATOM 0 HB3 SER A 51 -8.719 -8.110 2.148 1.00 0.00 H new ATOM 0 HG SER A 51 -7.978 -6.891 4.631 1.00 0.00 H new ATOM 697 N THR A 52 -6.039 -6.077 0.473 1.00 0.00 N ATOM 698 CA THR A 52 -5.837 -5.712 -0.925 1.00 0.00 C ATOM 699 C THR A 52 -4.639 -6.441 -1.524 1.00 0.00 C ATOM 700 O THR A 52 -4.695 -6.919 -2.658 1.00 0.00 O ATOM 701 CB THR A 52 -5.628 -4.191 -1.076 1.00 0.00 C ATOM 702 OG1 THR A 52 -6.828 -3.495 -0.716 1.00 0.00 O ATOM 703 CG2 THR A 52 -5.235 -3.827 -2.501 1.00 0.00 C ATOM 0 H THR A 52 -5.805 -5.339 1.137 1.00 0.00 H new ATOM 0 HA THR A 52 -6.737 -6.008 -1.463 1.00 0.00 H new ATOM 0 HB THR A 52 -4.817 -3.895 -0.410 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.055 -3.695 0.216 1.00 0.00 H new ATOM 0 HG21 THR A 52 -5.095 -2.749 -2.576 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.305 -4.333 -2.763 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.023 -4.139 -3.187 1.00 0.00 H new ATOM 711 N CYS A 53 -3.562 -6.525 -0.756 1.00 0.00 N ATOM 712 CA CYS A 53 -2.346 -7.185 -1.216 1.00 0.00 C ATOM 713 C CYS A 53 -2.403 -8.690 -0.989 1.00 0.00 C ATOM 714 O CYS A 53 -1.826 -9.458 -1.754 1.00 0.00 O ATOM 715 CB CYS A 53 -1.122 -6.598 -0.517 1.00 0.00 C ATOM 716 SG CYS A 53 -0.559 -5.020 -1.226 1.00 0.00 S ATOM 0 H CYS A 53 -3.504 -6.145 0.189 1.00 0.00 H new ATOM 0 HA CYS A 53 -2.265 -7.009 -2.289 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -1.354 -6.450 0.538 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.306 -7.319 -0.566 1.00 0.00 H new ATOM 721 N ALA A 54 -3.113 -9.110 0.051 1.00 0.00 N ATOM 722 CA ALA A 54 -3.230 -10.526 0.364 1.00 0.00 C ATOM 723 C ALA A 54 -4.077 -11.213 -0.691 1.00 0.00 C ATOM 724 O ALA A 54 -4.036 -12.433 -0.859 1.00 0.00 O ATOM 725 CB ALA A 54 -3.835 -10.711 1.745 1.00 0.00 C ATOM 0 H ALA A 54 -3.614 -8.492 0.689 1.00 0.00 H new ATOM 0 HA ALA A 54 -2.238 -10.978 0.365 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -3.917 -11.775 1.967 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -3.197 -10.233 2.489 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -4.826 -10.257 1.772 1.00 0.00 H new ATOM 731 N ALA A 55 -4.845 -10.397 -1.393 1.00 0.00 N ATOM 732 CA ALA A 55 -5.731 -10.859 -2.439 1.00 0.00 C ATOM 733 C ALA A 55 -4.968 -11.382 -3.656 1.00 0.00 C ATOM 734 O ALA A 55 -5.357 -12.385 -4.255 1.00 0.00 O ATOM 735 CB ALA A 55 -6.649 -9.725 -2.838 1.00 0.00 C ATOM 0 H ALA A 55 -4.869 -9.387 -1.249 1.00 0.00 H new ATOM 0 HA ALA A 55 -6.312 -11.696 -2.051 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -7.322 -10.062 -3.627 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -7.233 -9.408 -1.974 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -6.055 -8.887 -3.202 1.00 0.00 H new ATOM 741 N ILE A 56 -3.882 -10.701 -4.018 1.00 0.00 N ATOM 742 CA ILE A 56 -3.089 -11.097 -5.179 1.00 0.00 C ATOM 743 C ILE A 56 -1.826 -11.873 -4.796 1.00 0.00 C ATOM 744 O ILE A 56 -1.041 -12.251 -5.666 1.00 0.00 O ATOM 745 CB ILE A 56 -2.699 -9.877 -6.039 1.00 0.00 C ATOM 746 CG1 ILE A 56 -2.040 -8.793 -5.179 1.00 0.00 C ATOM 747 CG2 ILE A 56 -3.927 -9.325 -6.750 1.00 0.00 C ATOM 748 CD1 ILE A 56 -1.544 -7.604 -5.977 1.00 0.00 C ATOM 0 H ILE A 56 -3.533 -9.878 -3.527 1.00 0.00 H new ATOM 0 HA ILE A 56 -3.728 -11.760 -5.762 1.00 0.00 H new ATOM 0 HB ILE A 56 -1.975 -10.198 -6.788 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.756 -8.447 -4.434 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -1.202 -9.231 -4.636 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -3.641 -8.464 -7.354 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -4.352 -10.095 -7.394 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -4.668 -9.020 -6.012 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -1.090 -6.878 -5.303 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -0.803 -7.937 -6.704 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -2.382 -7.141 -6.498 1.00 0.00 H new ATOM 760 N GLY A 57 -1.628 -12.109 -3.500 1.00 0.00 N ATOM 761 CA GLY A 57 -0.457 -12.860 -3.059 1.00 0.00 C ATOM 762 C GLY A 57 0.743 -11.979 -2.741 1.00 0.00 C ATOM 763 O GLY A 57 1.878 -12.339 -3.055 1.00 0.00 O ATOM 0 H GLY A 57 -2.249 -11.798 -2.753 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.718 -13.438 -2.173 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -0.179 -13.573 -3.835 1.00 0.00 H new ATOM 767 N GLN A 58 0.496 -10.832 -2.118 1.00 0.00 N ATOM 768 CA GLN A 58 1.568 -9.907 -1.755 1.00 0.00 C ATOM 769 C GLN A 58 1.247 -9.192 -0.443 1.00 0.00 C ATOM 770 O GLN A 58 0.255 -9.504 0.216 1.00 0.00 O ATOM 771 CB GLN A 58 1.799 -8.888 -2.875 1.00 0.00 C ATOM 772 CG GLN A 58 2.735 -9.396 -3.967 1.00 0.00 C ATOM 773 CD GLN A 58 2.749 -8.511 -5.200 1.00 0.00 C ATOM 774 OE1 GLN A 58 2.958 -8.989 -6.315 1.00 0.00 O ATOM 775 NE2 GLN A 58 2.530 -7.215 -5.009 1.00 0.00 N ATOM 0 H GLN A 58 -0.438 -10.519 -1.853 1.00 0.00 H new ATOM 0 HA GLN A 58 2.482 -10.484 -1.615 1.00 0.00 H new ATOM 0 HB2 GLN A 58 0.840 -8.625 -3.321 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.213 -7.975 -2.447 1.00 0.00 H new ATOM 0 HG2 GLN A 58 3.746 -9.466 -3.566 1.00 0.00 H new ATOM 0 HG3 GLN A 58 2.435 -10.404 -4.254 1.00 0.00 H new ATOM 0 HE21 GLN A 58 2.361 -6.860 -4.068 1.00 0.00 H new ATOM 0 HE22 GLN A 58 2.531 -6.575 -5.803 1.00 0.00 H new ATOM 784 N ARG A 59 2.092 -8.233 -0.067 1.00 0.00 N ATOM 785 CA ARG A 59 1.896 -7.486 1.178 1.00 0.00 C ATOM 786 C ARG A 59 1.727 -5.993 0.905 1.00 0.00 C ATOM 787 O ARG A 59 2.177 -5.483 -0.122 1.00 0.00 O ATOM 788 CB ARG A 59 3.079 -7.719 2.129 1.00 0.00 C ATOM 789 CG ARG A 59 3.683 -9.118 2.046 1.00 0.00 C ATOM 790 CD ARG A 59 4.788 -9.306 3.073 1.00 0.00 C ATOM 791 NE ARG A 59 5.848 -8.314 2.927 1.00 0.00 N ATOM 792 CZ ARG A 59 6.888 -8.221 3.750 1.00 0.00 C ATOM 793 NH1 ARG A 59 7.006 -9.059 4.772 1.00 0.00 N ATOM 794 NH2 ARG A 59 7.810 -7.290 3.551 1.00 0.00 N ATOM 0 H ARG A 59 2.915 -7.955 -0.602 1.00 0.00 H new ATOM 0 HA ARG A 59 0.983 -7.850 1.649 1.00 0.00 H new ATOM 0 HB2 ARG A 59 3.856 -6.987 1.910 1.00 0.00 H new ATOM 0 HB3 ARG A 59 2.749 -7.538 3.152 1.00 0.00 H new ATOM 0 HG2 ARG A 59 2.904 -9.863 2.207 1.00 0.00 H new ATOM 0 HG3 ARG A 59 4.082 -9.285 1.045 1.00 0.00 H new ATOM 0 HD2 ARG A 59 4.366 -9.239 4.076 1.00 0.00 H new ATOM 0 HD3 ARG A 59 5.211 -10.305 2.971 1.00 0.00 H new ATOM 0 HE ARG A 59 5.788 -7.655 2.150 1.00 0.00 H new ATOM 0 HH11 ARG A 59 6.298 -9.777 4.928 1.00 0.00 H new ATOM 0 HH12 ARG A 59 7.805 -8.986 5.402 1.00 0.00 H new ATOM 0 HH21 ARG A 59 7.722 -6.644 2.766 1.00 0.00 H new ATOM 0 HH22 ARG A 59 8.608 -7.219 4.183 1.00 0.00 H new ATOM 808 N ALA A 60 1.078 -5.297 1.840 1.00 0.00 N ATOM 809 CA ALA A 60 0.825 -3.865 1.704 1.00 0.00 C ATOM 810 C ALA A 60 2.007 -3.035 2.198 1.00 0.00 C ATOM 811 O ALA A 60 2.423 -3.160 3.350 1.00 0.00 O ATOM 812 CB ALA A 60 -0.440 -3.494 2.471 1.00 0.00 C ATOM 0 H ALA A 60 0.717 -5.706 2.702 1.00 0.00 H new ATOM 0 HA ALA A 60 0.689 -3.642 0.646 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -0.627 -2.425 2.369 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.286 -4.051 2.068 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.312 -3.740 3.525 1.00 0.00 H new ATOM 818 N ARG A 61 2.546 -2.184 1.322 1.00 0.00 N ATOM 819 CA ARG A 61 3.674 -1.334 1.685 1.00 0.00 C ATOM 820 C ARG A 61 3.559 0.030 1.004 1.00 0.00 C ATOM 821 O ARG A 61 3.338 0.118 -0.205 1.00 0.00 O ATOM 822 CB ARG A 61 5.001 -2.022 1.324 1.00 0.00 C ATOM 823 CG ARG A 61 5.385 -1.917 -0.144 1.00 0.00 C ATOM 824 CD ARG A 61 6.630 -2.733 -0.447 1.00 0.00 C ATOM 825 NE ARG A 61 7.737 -2.387 0.439 1.00 0.00 N ATOM 826 CZ ARG A 61 8.664 -3.254 0.839 1.00 0.00 C ATOM 827 NH1 ARG A 61 8.616 -4.516 0.433 1.00 0.00 N ATOM 828 NH2 ARG A 61 9.638 -2.860 1.647 1.00 0.00 N ATOM 0 H ARG A 61 2.220 -2.068 0.363 1.00 0.00 H new ATOM 0 HA ARG A 61 3.657 -1.174 2.763 1.00 0.00 H new ATOM 0 HB2 ARG A 61 5.798 -1.587 1.927 1.00 0.00 H new ATOM 0 HB3 ARG A 61 4.935 -3.076 1.595 1.00 0.00 H new ATOM 0 HG2 ARG A 61 4.559 -2.265 -0.764 1.00 0.00 H new ATOM 0 HG3 ARG A 61 5.560 -0.873 -0.403 1.00 0.00 H new ATOM 0 HD2 ARG A 61 6.402 -3.794 -0.346 1.00 0.00 H new ATOM 0 HD3 ARG A 61 6.929 -2.569 -1.482 1.00 0.00 H new ATOM 0 HE ARG A 61 7.804 -1.425 0.771 1.00 0.00 H new ATOM 0 HH11 ARG A 61 7.867 -4.824 -0.187 1.00 0.00 H new ATOM 0 HH12 ARG A 61 9.328 -5.178 0.741 1.00 0.00 H new ATOM 0 HH21 ARG A 61 9.678 -1.891 1.963 1.00 0.00 H new ATOM 0 HH22 ARG A 61 10.348 -3.526 1.953 1.00 0.00 H new ATOM 842 N CYS A 62 3.693 1.091 1.792 1.00 0.00 N ATOM 843 CA CYS A 62 3.601 2.451 1.274 1.00 0.00 C ATOM 844 C CYS A 62 5.005 3.012 1.044 1.00 0.00 C ATOM 845 O CYS A 62 5.736 3.275 1.999 1.00 0.00 O ATOM 846 CB CYS A 62 2.814 3.326 2.258 1.00 0.00 C ATOM 847 SG CYS A 62 2.254 4.913 1.574 1.00 0.00 S ATOM 0 H CYS A 62 3.866 1.035 2.796 1.00 0.00 H new ATOM 0 HA CYS A 62 3.073 2.446 0.320 1.00 0.00 H new ATOM 0 HB2 CYS A 62 1.945 2.768 2.606 1.00 0.00 H new ATOM 0 HB3 CYS A 62 3.438 3.521 3.130 1.00 0.00 H new ATOM 852 N CYS A 63 5.386 3.177 -0.225 1.00 0.00 N ATOM 853 CA CYS A 63 6.722 3.675 -0.565 1.00 0.00 C ATOM 854 C CYS A 63 6.716 5.154 -0.938 1.00 0.00 C ATOM 855 O CYS A 63 5.764 5.660 -1.532 1.00 0.00 O ATOM 856 CB CYS A 63 7.317 2.858 -1.715 1.00 0.00 C ATOM 857 SG CYS A 63 7.728 1.135 -1.280 1.00 0.00 S ATOM 0 H CYS A 63 4.793 2.975 -1.030 1.00 0.00 H new ATOM 0 HA CYS A 63 7.338 3.563 0.327 1.00 0.00 H new ATOM 0 HB2 CYS A 63 6.610 2.852 -2.544 1.00 0.00 H new ATOM 0 HB3 CYS A 63 8.220 3.356 -2.069 1.00 0.00 H new ATOM 862 N VAL A 64 7.802 5.834 -0.576 1.00 0.00 N ATOM 863 CA VAL A 64 7.972 7.257 -0.856 1.00 0.00 C ATOM 864 C VAL A 64 8.765 7.457 -2.144 1.00 0.00 C ATOM 865 O VAL A 64 9.626 6.647 -2.489 1.00 0.00 O ATOM 866 CB VAL A 64 8.662 7.986 0.334 1.00 0.00 C ATOM 867 CG1 VAL A 64 9.529 7.044 1.133 1.00 0.00 C ATOM 868 CG2 VAL A 64 9.481 9.177 -0.123 1.00 0.00 C ATOM 0 H VAL A 64 8.588 5.414 -0.081 1.00 0.00 H new ATOM 0 HA VAL A 64 6.983 7.695 -0.987 1.00 0.00 H new ATOM 0 HB VAL A 64 7.860 8.352 0.975 1.00 0.00 H new ATOM 0 HG11 VAL A 64 9.995 7.587 1.955 1.00 0.00 H new ATOM 0 HG12 VAL A 64 8.916 6.236 1.533 1.00 0.00 H new ATOM 0 HG13 VAL A 64 10.303 6.627 0.489 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.943 9.654 0.741 1.00 0.00 H new ATOM 0 HG22 VAL A 64 10.257 8.842 -0.811 1.00 0.00 H new ATOM 0 HG23 VAL A 64 8.832 9.892 -0.628 1.00 0.00 H new ATOM 878 N LEU A 65 8.459 8.543 -2.846 1.00 0.00 N ATOM 879 CA LEU A 65 9.120 8.866 -4.108 1.00 0.00 C ATOM 880 C LEU A 65 10.644 8.779 -3.979 1.00 0.00 C ATOM 881 O LEU A 65 11.208 9.178 -2.960 1.00 0.00 O ATOM 882 CB LEU A 65 8.715 10.270 -4.561 1.00 0.00 C ATOM 883 CG LEU A 65 7.440 10.339 -5.404 1.00 0.00 C ATOM 884 CD1 LEU A 65 6.871 11.747 -5.392 1.00 0.00 C ATOM 885 CD2 LEU A 65 7.716 9.890 -6.833 1.00 0.00 C ATOM 0 H LEU A 65 7.752 9.220 -2.560 1.00 0.00 H new ATOM 0 HA LEU A 65 8.803 8.136 -4.852 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.582 10.895 -3.678 1.00 0.00 H new ATOM 0 HB3 LEU A 65 9.535 10.700 -5.136 1.00 0.00 H new ATOM 0 HG LEU A 65 6.704 9.664 -4.968 1.00 0.00 H new ATOM 0 HD11 LEU A 65 5.964 11.778 -5.996 1.00 0.00 H new ATOM 0 HD12 LEU A 65 6.634 12.035 -4.368 1.00 0.00 H new ATOM 0 HD13 LEU A 65 7.605 12.440 -5.803 1.00 0.00 H new ATOM 0 HD21 LEU A 65 6.797 9.946 -7.416 1.00 0.00 H new ATOM 0 HD22 LEU A 65 8.469 10.539 -7.279 1.00 0.00 H new ATOM 0 HD23 LEU A 65 8.080 8.863 -6.828 1.00 0.00 H new ATOM 897 N PRO A 66 11.330 8.252 -5.016 1.00 0.00 N ATOM 898 CA PRO A 66 12.794 8.112 -5.012 1.00 0.00 C ATOM 899 C PRO A 66 13.504 9.453 -4.854 1.00 0.00 C ATOM 900 O PRO A 66 13.099 10.449 -5.452 1.00 0.00 O ATOM 901 CB PRO A 66 13.108 7.504 -6.385 1.00 0.00 C ATOM 902 CG PRO A 66 11.826 6.895 -6.843 1.00 0.00 C ATOM 903 CD PRO A 66 10.738 7.755 -6.272 1.00 0.00 C ATOM 0 HA PRO A 66 13.137 7.503 -4.175 1.00 0.00 H new ATOM 0 HB2 PRO A 66 13.454 8.266 -7.084 1.00 0.00 H new ATOM 0 HB3 PRO A 66 13.897 6.755 -6.313 1.00 0.00 H new ATOM 0 HG2 PRO A 66 11.773 6.868 -7.931 1.00 0.00 H new ATOM 0 HG3 PRO A 66 11.735 5.866 -6.494 1.00 0.00 H new ATOM 0 HD2 PRO A 66 10.475 8.571 -6.944 1.00 0.00 H new ATOM 0 HD3 PRO A 66 9.827 7.185 -6.090 1.00 0.00 H new ATOM 911 N ILE A 67 14.573 9.464 -4.061 1.00 0.00 N ATOM 912 CA ILE A 67 15.341 10.684 -3.824 1.00 0.00 C ATOM 913 C ILE A 67 16.835 10.417 -3.997 1.00 0.00 C ATOM 914 O ILE A 67 17.449 9.720 -3.188 1.00 0.00 O ATOM 915 CB ILE A 67 15.093 11.256 -2.412 1.00 0.00 C ATOM 916 CG1 ILE A 67 13.591 11.364 -2.113 1.00 0.00 C ATOM 917 CG2 ILE A 67 15.761 12.616 -2.260 1.00 0.00 C ATOM 918 CD1 ILE A 67 12.850 12.311 -3.032 1.00 0.00 C ATOM 0 H ILE A 67 14.927 8.642 -3.572 1.00 0.00 H new ATOM 0 HA ILE A 67 15.006 11.417 -4.558 1.00 0.00 H new ATOM 0 HB ILE A 67 15.533 10.567 -1.691 1.00 0.00 H new ATOM 0 HG12 ILE A 67 13.143 10.373 -2.190 1.00 0.00 H new ATOM 0 HG13 ILE A 67 13.458 11.695 -1.083 1.00 0.00 H new ATOM 0 HG21 ILE A 67 15.575 13.003 -1.258 1.00 0.00 H new ATOM 0 HG22 ILE A 67 16.835 12.513 -2.416 1.00 0.00 H new ATOM 0 HG23 ILE A 67 15.352 13.307 -2.997 1.00 0.00 H new ATOM 0 HD11 ILE A 67 11.795 12.333 -2.758 1.00 0.00 H new ATOM 0 HD12 ILE A 67 13.270 13.312 -2.938 1.00 0.00 H new ATOM 0 HD13 ILE A 67 12.950 11.971 -4.063 1.00 0.00 H new ATOM 930 N LEU A 68 17.407 10.969 -5.062 1.00 0.00 N ATOM 931 CA LEU A 68 18.830 10.797 -5.357 1.00 0.00 C ATOM 932 C LEU A 68 19.693 11.191 -4.156 1.00 0.00 C ATOM 933 O LEU A 68 19.764 12.365 -3.796 1.00 0.00 O ATOM 934 CB LEU A 68 19.226 11.646 -6.578 1.00 0.00 C ATOM 935 CG LEU A 68 18.836 11.094 -7.959 1.00 0.00 C ATOM 936 CD1 LEU A 68 19.955 10.242 -8.537 1.00 0.00 C ATOM 937 CD2 LEU A 68 17.549 10.293 -7.887 1.00 0.00 C ATOM 0 H LEU A 68 16.906 11.543 -5.740 1.00 0.00 H new ATOM 0 HA LEU A 68 19.002 9.743 -5.576 1.00 0.00 H new ATOM 0 HB2 LEU A 68 18.776 12.633 -6.467 1.00 0.00 H new ATOM 0 HB3 LEU A 68 20.307 11.785 -6.560 1.00 0.00 H new ATOM 0 HG LEU A 68 18.671 11.945 -8.619 1.00 0.00 H new ATOM 0 HD11 LEU A 68 19.656 9.863 -9.514 1.00 0.00 H new ATOM 0 HD12 LEU A 68 20.855 10.847 -8.643 1.00 0.00 H new ATOM 0 HD13 LEU A 68 20.157 9.405 -7.869 1.00 0.00 H new ATOM 0 HD21 LEU A 68 17.299 9.916 -8.879 1.00 0.00 H new ATOM 0 HD22 LEU A 68 17.680 9.455 -7.202 1.00 0.00 H new ATOM 0 HD23 LEU A 68 16.742 10.932 -7.528 1.00 0.00 H new ATOM 949 N GLY A 69 20.349 10.204 -3.542 1.00 0.00 N ATOM 950 CA GLY A 69 21.198 10.481 -2.394 1.00 0.00 C ATOM 951 C GLY A 69 20.798 9.698 -1.154 1.00 0.00 C ATOM 952 O GLY A 69 21.459 9.791 -0.119 1.00 0.00 O ATOM 0 H GLY A 69 20.307 9.223 -3.819 1.00 0.00 H new ATOM 0 HA2 GLY A 69 22.231 10.244 -2.648 1.00 0.00 H new ATOM 0 HA3 GLY A 69 21.161 11.547 -2.171 1.00 0.00 H new ATOM 956 N GLN A 70 19.718 8.930 -1.255 1.00 0.00 N ATOM 957 CA GLN A 70 19.233 8.137 -0.132 1.00 0.00 C ATOM 958 C GLN A 70 18.542 6.871 -0.612 1.00 0.00 C ATOM 959 O GLN A 70 18.204 6.734 -1.788 1.00 0.00 O ATOM 960 CB GLN A 70 18.273 8.965 0.719 1.00 0.00 C ATOM 961 CG GLN A 70 17.161 9.602 -0.093 1.00 0.00 C ATOM 962 CD GLN A 70 16.498 10.732 0.653 1.00 0.00 C ATOM 963 OE1 GLN A 70 16.906 11.889 0.547 1.00 0.00 O ATOM 964 NE2 GLN A 70 15.473 10.403 1.418 1.00 0.00 N ATOM 0 H GLN A 70 19.161 8.840 -2.105 1.00 0.00 H new ATOM 0 HA GLN A 70 20.092 7.847 0.473 1.00 0.00 H new ATOM 0 HB2 GLN A 70 17.835 8.328 1.487 1.00 0.00 H new ATOM 0 HB3 GLN A 70 18.833 9.746 1.233 1.00 0.00 H new ATOM 0 HG2 GLN A 70 17.566 9.976 -1.033 1.00 0.00 H new ATOM 0 HG3 GLN A 70 16.417 8.847 -0.345 1.00 0.00 H new ATOM 0 HE21 GLN A 70 15.170 9.431 1.475 1.00 0.00 H new ATOM 0 HE22 GLN A 70 14.984 11.121 1.952 1.00 0.00 H new ATOM 973 N ASP A 71 18.340 5.954 0.318 1.00 0.00 N ATOM 974 CA ASP A 71 17.695 4.679 0.023 1.00 0.00 C ATOM 975 C ASP A 71 16.181 4.851 -0.063 1.00 0.00 C ATOM 976 O ASP A 71 15.651 5.906 0.282 1.00 0.00 O ATOM 977 CB ASP A 71 18.048 3.649 1.101 1.00 0.00 C ATOM 978 CG ASP A 71 17.494 2.271 0.795 1.00 0.00 C ATOM 979 OD1 ASP A 71 18.145 1.525 0.033 1.00 0.00 O ATOM 980 OD2 ASP A 71 16.411 1.935 1.321 1.00 0.00 O ATOM 0 H ASP A 71 18.615 6.067 1.294 1.00 0.00 H new ATOM 0 HA ASP A 71 18.058 4.322 -0.941 1.00 0.00 H new ATOM 0 HB2 ASP A 71 19.132 3.587 1.198 1.00 0.00 H new ATOM 0 HB3 ASP A 71 17.660 3.987 2.062 1.00 0.00 H new ATOM 985 N ILE A 72 15.493 3.814 -0.530 1.00 0.00 N ATOM 986 CA ILE A 72 14.042 3.862 -0.651 1.00 0.00 C ATOM 987 C ILE A 72 13.379 3.536 0.688 1.00 0.00 C ATOM 988 O ILE A 72 13.610 2.477 1.272 1.00 0.00 O ATOM 989 CB ILE A 72 13.529 2.898 -1.754 1.00 0.00 C ATOM 990 CG1 ILE A 72 12.051 3.169 -2.045 1.00 0.00 C ATOM 991 CG2 ILE A 72 13.737 1.439 -1.361 1.00 0.00 C ATOM 992 CD1 ILE A 72 11.505 2.369 -3.210 1.00 0.00 C ATOM 0 H ILE A 72 15.915 2.935 -0.829 1.00 0.00 H new ATOM 0 HA ILE A 72 13.771 4.877 -0.941 1.00 0.00 H new ATOM 0 HB ILE A 72 14.109 3.082 -2.658 1.00 0.00 H new ATOM 0 HG12 ILE A 72 11.466 2.942 -1.154 1.00 0.00 H new ATOM 0 HG13 ILE A 72 11.919 4.231 -2.251 1.00 0.00 H new ATOM 0 HG21 ILE A 72 13.367 0.792 -2.156 1.00 0.00 H new ATOM 0 HG22 ILE A 72 14.800 1.252 -1.206 1.00 0.00 H new ATOM 0 HG23 ILE A 72 13.194 1.229 -0.440 1.00 0.00 H new ATOM 0 HD11 ILE A 72 10.453 2.613 -3.357 1.00 0.00 H new ATOM 0 HD12 ILE A 72 12.064 2.614 -4.113 1.00 0.00 H new ATOM 0 HD13 ILE A 72 11.605 1.304 -2.999 1.00 0.00 H new ATOM 1004 N LEU A 73 12.572 4.472 1.182 1.00 0.00 N ATOM 1005 CA LEU A 73 11.882 4.302 2.450 1.00 0.00 C ATOM 1006 C LEU A 73 10.516 3.656 2.232 1.00 0.00 C ATOM 1007 O LEU A 73 9.699 4.147 1.455 1.00 0.00 O ATOM 1008 CB LEU A 73 11.729 5.659 3.160 1.00 0.00 C ATOM 1009 CG LEU A 73 13.013 6.243 3.775 1.00 0.00 C ATOM 1010 CD1 LEU A 73 13.599 5.301 4.816 1.00 0.00 C ATOM 1011 CD2 LEU A 73 14.042 6.550 2.697 1.00 0.00 C ATOM 0 H LEU A 73 12.382 5.360 0.717 1.00 0.00 H new ATOM 0 HA LEU A 73 12.476 3.644 3.084 1.00 0.00 H new ATOM 0 HB2 LEU A 73 11.332 6.379 2.445 1.00 0.00 H new ATOM 0 HB3 LEU A 73 10.986 5.552 3.951 1.00 0.00 H new ATOM 0 HG LEU A 73 12.747 7.176 4.271 1.00 0.00 H new ATOM 0 HD11 LEU A 73 14.505 5.739 5.234 1.00 0.00 H new ATOM 0 HD12 LEU A 73 12.872 5.142 5.613 1.00 0.00 H new ATOM 0 HD13 LEU A 73 13.840 4.346 4.348 1.00 0.00 H new ATOM 0 HD21 LEU A 73 14.940 6.962 3.158 1.00 0.00 H new ATOM 0 HD22 LEU A 73 14.295 5.633 2.164 1.00 0.00 H new ATOM 0 HD23 LEU A 73 13.629 7.275 1.996 1.00 0.00 H new ATOM 1023 N CYS A 74 10.284 2.545 2.917 1.00 0.00 N ATOM 1024 CA CYS A 74 9.010 1.820 2.803 1.00 0.00 C ATOM 1025 C CYS A 74 8.791 0.896 3.999 1.00 0.00 C ATOM 1026 O CYS A 74 9.708 0.193 4.426 1.00 0.00 O ATOM 1027 CB CYS A 74 8.944 0.999 1.504 1.00 0.00 C ATOM 1028 SG CYS A 74 7.309 1.013 0.703 1.00 0.00 S ATOM 0 H CYS A 74 10.954 2.121 3.558 1.00 0.00 H new ATOM 0 HA CYS A 74 8.220 2.570 2.784 1.00 0.00 H new ATOM 0 HB2 CYS A 74 9.684 1.386 0.803 1.00 0.00 H new ATOM 0 HB3 CYS A 74 9.221 -0.032 1.723 1.00 0.00 H new ATOM 1033 N GLN A 75 7.572 0.900 4.537 1.00 0.00 N ATOM 1034 CA GLN A 75 7.235 0.048 5.674 1.00 0.00 C ATOM 1035 C GLN A 75 5.725 -0.146 5.775 1.00 0.00 C ATOM 1036 O GLN A 75 4.951 0.616 5.193 1.00 0.00 O ATOM 1037 CB GLN A 75 7.777 0.643 6.975 1.00 0.00 C ATOM 1038 CG GLN A 75 7.072 1.922 7.410 1.00 0.00 C ATOM 1039 CD GLN A 75 7.436 2.339 8.823 1.00 0.00 C ATOM 1040 OE1 GLN A 75 7.708 1.360 9.679 1.00 0.00 O flip ATOM 1041 NE2 GLN A 75 7.467 3.527 9.142 1.00 0.00 N flip ATOM 0 H GLN A 75 6.804 1.483 4.204 1.00 0.00 H new ATOM 0 HA GLN A 75 7.701 -0.925 5.515 1.00 0.00 H new ATOM 0 HB2 GLN A 75 7.685 -0.099 7.768 1.00 0.00 H new ATOM 0 HB3 GLN A 75 8.840 0.849 6.853 1.00 0.00 H new ATOM 0 HG2 GLN A 75 7.329 2.726 6.721 1.00 0.00 H new ATOM 0 HG3 GLN A 75 5.994 1.778 7.344 1.00 0.00 H new ATOM 0 HE21 GLN A 75 7.251 4.246 8.452 1.00 0.00 H new ATOM 0 HE22 GLN A 75 7.709 3.793 10.097 1.00 0.00 H new ATOM 1050 N THR A 76 5.311 -1.167 6.520 1.00 0.00 N ATOM 1051 CA THR A 76 3.898 -1.464 6.698 1.00 0.00 C ATOM 1052 C THR A 76 3.292 -0.591 7.800 1.00 0.00 C ATOM 1053 O THR A 76 3.898 -0.415 8.858 1.00 0.00 O ATOM 1054 CB THR A 76 3.690 -2.948 7.049 1.00 0.00 C ATOM 1055 OG1 THR A 76 4.297 -3.775 6.049 1.00 0.00 O ATOM 1056 CG2 THR A 76 2.211 -3.283 7.154 1.00 0.00 C ATOM 0 H THR A 76 5.939 -1.803 7.011 1.00 0.00 H new ATOM 0 HA THR A 76 3.395 -1.247 5.755 1.00 0.00 H new ATOM 0 HB THR A 76 4.157 -3.136 8.016 1.00 0.00 H new ATOM 0 HG1 THR A 76 3.846 -3.635 5.190 1.00 0.00 H new ATOM 0 HG21 THR A 76 2.094 -4.338 7.403 1.00 0.00 H new ATOM 0 HG22 THR A 76 1.754 -2.673 7.934 1.00 0.00 H new ATOM 0 HG23 THR A 76 1.723 -3.079 6.201 1.00 0.00 H new ATOM 1064 N PRO A 77 2.085 -0.033 7.572 1.00 0.00 N ATOM 1065 CA PRO A 77 1.417 0.822 8.549 1.00 0.00 C ATOM 1066 C PRO A 77 0.603 0.028 9.565 1.00 0.00 C ATOM 1067 O PRO A 77 -0.039 -0.964 9.221 1.00 0.00 O ATOM 1068 CB PRO A 77 0.502 1.675 7.675 1.00 0.00 C ATOM 1069 CG PRO A 77 0.142 0.794 6.524 1.00 0.00 C ATOM 1070 CD PRO A 77 1.276 -0.188 6.346 1.00 0.00 C ATOM 0 HA PRO A 77 2.123 1.394 9.151 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -0.385 1.992 8.223 1.00 0.00 H new ATOM 0 HB3 PRO A 77 1.008 2.579 7.337 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -0.794 0.271 6.717 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -0.003 1.383 5.618 1.00 0.00 H new ATOM 0 HD2 PRO A 77 0.907 -1.208 6.239 1.00 0.00 H new ATOM 0 HD3 PRO A 77 1.860 0.035 5.453 1.00 0.00 H new ATOM 1078 N ALA A 78 0.641 0.471 10.821 1.00 0.00 N ATOM 1079 CA ALA A 78 -0.094 -0.186 11.902 1.00 0.00 C ATOM 1080 C ALA A 78 0.399 -1.613 12.133 1.00 0.00 C ATOM 1081 O ALA A 78 -0.153 -2.340 12.960 1.00 0.00 O ATOM 1082 CB ALA A 78 -1.587 -0.183 11.607 1.00 0.00 C ATOM 0 H ALA A 78 1.176 1.287 11.117 1.00 0.00 H new ATOM 0 HA ALA A 78 0.088 0.379 12.816 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -2.120 -0.675 12.421 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -1.937 0.845 11.514 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -1.775 -0.716 10.675 1.00 0.00 H new ATOM 1088 N GLY A 79 1.436 -2.009 11.401 1.00 0.00 N ATOM 1089 CA GLY A 79 1.982 -3.342 11.547 1.00 0.00 C ATOM 1090 C GLY A 79 1.072 -4.407 10.971 1.00 0.00 C ATOM 1091 O GLY A 79 0.944 -5.494 11.534 1.00 0.00 O ATOM 0 H GLY A 79 1.907 -1.427 10.708 1.00 0.00 H new ATOM 0 HA2 GLY A 79 2.952 -3.390 11.052 1.00 0.00 H new ATOM 0 HA3 GLY A 79 2.153 -3.547 12.604 1.00 0.00 H new ATOM 1095 N LEU A 80 0.437 -4.091 9.846 1.00 0.00 N ATOM 1096 CA LEU A 80 -0.469 -5.028 9.188 1.00 0.00 C ATOM 1097 C LEU A 80 0.249 -6.326 8.832 1.00 0.00 C ATOM 1098 O LEU A 80 0.911 -6.364 7.773 1.00 0.00 O ATOM 1099 CB LEU A 80 -1.064 -4.399 7.930 1.00 0.00 C ATOM 1100 CG LEU A 80 -1.967 -3.195 8.177 1.00 0.00 C ATOM 1101 CD1 LEU A 80 -2.124 -2.382 6.910 1.00 0.00 C ATOM 1102 CD2 LEU A 80 -3.321 -3.653 8.690 1.00 0.00 C ATOM 1103 OXT LEU A 80 0.143 -7.293 9.614 1.00 0.00 O ATOM 0 H LEU A 80 0.533 -3.194 9.371 1.00 0.00 H new ATOM 0 HA LEU A 80 -1.275 -5.261 9.884 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -0.249 -4.094 7.274 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -1.635 -5.159 7.397 1.00 0.00 H new ATOM 0 HG LEU A 80 -1.505 -2.561 8.934 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -2.771 -1.527 7.104 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -1.147 -2.030 6.580 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -2.567 -3.003 6.132 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -3.957 -2.785 8.863 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -3.789 -4.304 7.952 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -3.190 -4.199 9.624 1.00 0.00 H new