USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=9 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 180:sc= -0.721 USER MOD Set 1.2: A 75 GLN : amide:sc= -0.683 K(o=-1.4,f=0.11) 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= -1.11! X(o=-1.1!,f=-0.87) USER MOD Single : A 26 THR OG1 : rot 128:sc= -0.458 USER MOD Single : A 38 ASN : amide:sc= -0.123 X(o=-0.12,f=-0.31) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -1.27 K(o=-1.3,f=-8.9!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -2.11! C(o=-2.1!,f=-3.3!) USER MOD Single : A 51 SER OG : rot -31:sc= 0.129 USER MOD Single : A 52 THR OG1 : rot 61:sc= 0.262 USER MOD Single : A 58 GLN : amide:sc= -0.271 K(o=-0.27,f=-3.7!) USER MOD Single : A 70 GLN : amide:sc= -2.5! K(o=-2.5!,f=-1.3) USER MOD Single : A 76 THR OG1 : rot -64:sc= 0.709 USER MOD ----------------------------------------------------------------- ATOM 197 N CYS A 14 -2.541 6.181 1.554 1.00 0.00 N ATOM 198 CA CYS A 14 -1.592 6.041 2.652 1.00 0.00 C ATOM 199 C CYS A 14 -1.393 7.368 3.365 1.00 0.00 C ATOM 200 O CYS A 14 -2.212 8.280 3.253 1.00 0.00 O ATOM 201 CB CYS A 14 -0.262 5.485 2.165 1.00 0.00 C ATOM 202 SG CYS A 14 0.626 4.557 3.462 1.00 0.00 S ATOM 0 HA CYS A 14 -2.010 5.329 3.364 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.436 4.831 1.310 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.365 6.305 1.816 1.00 0.00 H new ATOM 207 N SER A 15 -0.305 7.461 4.100 1.00 0.00 N ATOM 208 CA SER A 15 0.002 8.661 4.866 1.00 0.00 C ATOM 209 C SER A 15 1.331 9.295 4.454 1.00 0.00 C ATOM 210 O SER A 15 1.801 9.107 3.338 1.00 0.00 O ATOM 211 CB SER A 15 0.020 8.332 6.358 1.00 0.00 C ATOM 212 OG SER A 15 1.079 7.444 6.675 1.00 0.00 O ATOM 0 H SER A 15 0.388 6.718 4.186 1.00 0.00 H new ATOM 0 HA SER A 15 -0.780 9.390 4.655 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.128 9.251 6.934 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.931 7.885 6.646 1.00 0.00 H new ATOM 0 HG SER A 15 1.068 7.252 7.636 1.00 0.00 H new ATOM 218 N GLY A 16 1.883 10.051 5.406 1.00 0.00 N ATOM 219 CA GLY A 16 3.151 10.786 5.295 1.00 0.00 C ATOM 220 C GLY A 16 4.118 10.401 4.174 1.00 0.00 C ATOM 221 O GLY A 16 3.730 10.101 3.056 1.00 0.00 O ATOM 0 H GLY A 16 1.441 10.175 6.317 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.913 11.843 5.180 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.681 10.680 6.242 1.00 0.00 H new ATOM 225 N LEU A 17 5.402 10.542 4.497 1.00 0.00 N ATOM 226 CA LEU A 17 6.533 10.293 3.588 1.00 0.00 C ATOM 227 C LEU A 17 6.227 9.367 2.403 1.00 0.00 C ATOM 228 O LEU A 17 6.659 9.645 1.285 1.00 0.00 O ATOM 229 CB LEU A 17 7.688 9.692 4.404 1.00 0.00 C ATOM 230 CG LEU A 17 9.096 9.891 3.841 1.00 0.00 C ATOM 231 CD1 LEU A 17 9.319 9.028 2.611 1.00 0.00 C ATOM 232 CD2 LEU A 17 9.324 11.354 3.520 1.00 0.00 C ATOM 0 H LEU A 17 5.699 10.842 5.426 1.00 0.00 H new ATOM 0 HA LEU A 17 6.785 11.258 3.148 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.657 10.120 5.406 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.511 8.622 4.509 1.00 0.00 H new ATOM 0 HG LEU A 17 9.817 9.582 4.597 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.328 9.189 2.231 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.194 7.978 2.876 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.595 9.297 1.842 1.00 0.00 H new ATOM 0 HD21 LEU A 17 10.329 11.486 3.120 1.00 0.00 H new ATOM 0 HD22 LEU A 17 8.593 11.683 2.781 1.00 0.00 H new ATOM 0 HD23 LEU A 17 9.214 11.947 4.428 1.00 0.00 H new ATOM 244 N TYR A 18 5.484 8.292 2.617 1.00 0.00 N ATOM 245 CA TYR A 18 5.213 7.356 1.522 1.00 0.00 C ATOM 246 C TYR A 18 4.294 7.966 0.463 1.00 0.00 C ATOM 247 O TYR A 18 4.477 7.737 -0.733 1.00 0.00 O ATOM 248 CB TYR A 18 4.591 6.084 2.085 1.00 0.00 C ATOM 249 CG TYR A 18 5.074 5.765 3.480 1.00 0.00 C ATOM 250 CD1 TYR A 18 6.406 5.458 3.715 1.00 0.00 C ATOM 251 CD2 TYR A 18 4.204 5.793 4.560 1.00 0.00 C ATOM 252 CE1 TYR A 18 6.861 5.186 4.989 1.00 0.00 C ATOM 253 CE2 TYR A 18 4.649 5.519 5.840 1.00 0.00 C ATOM 254 CZ TYR A 18 5.978 5.216 6.049 1.00 0.00 C ATOM 255 OH TYR A 18 6.425 4.947 7.321 1.00 0.00 O ATOM 0 H TYR A 18 5.064 8.044 3.513 1.00 0.00 H new ATOM 0 HA TYR A 18 6.160 7.123 1.035 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.506 6.189 2.096 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.823 5.248 1.425 1.00 0.00 H new ATOM 0 HD1 TYR A 18 7.099 5.431 2.887 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.163 6.032 4.399 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.902 4.951 5.156 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.960 5.542 6.671 1.00 0.00 H new ATOM 0 HH TYR A 18 5.677 5.011 7.951 1.00 0.00 H new ATOM 265 N GLY A 19 3.330 8.761 0.910 1.00 0.00 N ATOM 266 CA GLY A 19 2.420 9.448 0.005 1.00 0.00 C ATOM 267 C GLY A 19 1.621 8.546 -0.934 1.00 0.00 C ATOM 268 O GLY A 19 0.653 9.006 -1.540 1.00 0.00 O ATOM 0 H GLY A 19 3.159 8.946 1.898 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.720 10.036 0.599 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.996 10.151 -0.597 1.00 0.00 H new ATOM 272 N THR A 20 2.001 7.272 -1.070 1.00 0.00 N ATOM 273 CA THR A 20 1.293 6.375 -1.981 1.00 0.00 C ATOM 274 C THR A 20 1.127 4.976 -1.399 1.00 0.00 C ATOM 275 O THR A 20 2.003 4.473 -0.699 1.00 0.00 O ATOM 276 CB THR A 20 2.030 6.266 -3.330 1.00 0.00 C ATOM 277 OG1 THR A 20 2.280 7.574 -3.859 1.00 0.00 O ATOM 278 CG2 THR A 20 1.217 5.460 -4.332 1.00 0.00 C ATOM 0 H THR A 20 2.781 6.846 -0.570 1.00 0.00 H new ATOM 0 HA THR A 20 0.304 6.809 -2.131 1.00 0.00 H new ATOM 0 HB THR A 20 2.977 5.754 -3.158 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.750 7.496 -4.715 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.760 5.398 -5.275 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.052 4.456 -3.942 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.256 5.948 -4.497 1.00 0.00 H new ATOM 286 N ALA A 21 -0.006 4.351 -1.710 1.00 0.00 N ATOM 287 CA ALA A 21 -0.304 3.005 -1.234 1.00 0.00 C ATOM 288 C ALA A 21 -0.224 1.998 -2.378 1.00 0.00 C ATOM 289 O ALA A 21 -1.045 2.026 -3.294 1.00 0.00 O ATOM 290 CB ALA A 21 -1.684 2.974 -0.596 1.00 0.00 C ATOM 0 H ALA A 21 -0.736 4.759 -2.293 1.00 0.00 H new ATOM 0 HA ALA A 21 0.438 2.728 -0.485 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.899 1.965 -0.243 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.712 3.666 0.245 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.432 3.268 -1.332 1.00 0.00 H new ATOM 296 N GLN A 22 0.765 1.109 -2.319 1.00 0.00 N ATOM 297 CA GLN A 22 0.954 0.103 -3.361 1.00 0.00 C ATOM 298 C GLN A 22 1.134 -1.287 -2.760 1.00 0.00 C ATOM 299 O GLN A 22 1.035 -1.471 -1.546 1.00 0.00 O ATOM 300 CB GLN A 22 2.179 0.449 -4.214 1.00 0.00 C ATOM 301 CG GLN A 22 2.173 1.868 -4.763 1.00 0.00 C ATOM 302 CD GLN A 22 1.369 1.997 -6.044 1.00 0.00 C ATOM 303 OE1 GLN A 22 1.890 1.790 -7.139 1.00 0.00 O ATOM 304 NE2 GLN A 22 0.097 2.350 -5.912 1.00 0.00 N ATOM 0 H GLN A 22 1.447 1.065 -1.562 1.00 0.00 H new ATOM 0 HA GLN A 22 0.061 0.100 -3.985 1.00 0.00 H new ATOM 0 HB2 GLN A 22 3.078 0.307 -3.614 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.238 -0.251 -5.047 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.762 2.542 -4.012 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.199 2.186 -4.949 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.294 2.512 -4.984 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.490 2.460 -6.739 1.00 0.00 H new ATOM 313 N CYS A 23 1.398 -2.264 -3.624 1.00 0.00 N ATOM 314 CA CYS A 23 1.609 -3.642 -3.196 1.00 0.00 C ATOM 315 C CYS A 23 2.921 -4.170 -3.764 1.00 0.00 C ATOM 316 O CYS A 23 3.038 -4.399 -4.967 1.00 0.00 O ATOM 317 CB CYS A 23 0.450 -4.531 -3.647 1.00 0.00 C ATOM 318 SG CYS A 23 -1.162 -4.074 -2.934 1.00 0.00 S ATOM 0 H CYS A 23 1.471 -2.124 -4.632 1.00 0.00 H new ATOM 0 HA CYS A 23 1.657 -3.661 -2.107 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.378 -4.492 -4.734 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.673 -5.564 -3.379 1.00 0.00 H new ATOM 323 N CYS A 24 3.905 -4.367 -2.892 1.00 0.00 N ATOM 324 CA CYS A 24 5.213 -4.851 -3.321 1.00 0.00 C ATOM 325 C CYS A 24 5.646 -6.071 -2.517 1.00 0.00 C ATOM 326 O CYS A 24 5.197 -6.282 -1.390 1.00 0.00 O ATOM 327 CB CYS A 24 6.263 -3.744 -3.186 1.00 0.00 C ATOM 328 SG CYS A 24 5.840 -2.205 -4.065 1.00 0.00 S ATOM 0 H CYS A 24 3.823 -4.200 -1.889 1.00 0.00 H new ATOM 0 HA CYS A 24 5.129 -5.143 -4.368 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.404 -3.519 -2.129 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.216 -4.115 -3.563 1.00 0.00 H new ATOM 333 N ALA A 25 6.525 -6.870 -3.112 1.00 0.00 N ATOM 334 CA ALA A 25 7.040 -8.070 -2.469 1.00 0.00 C ATOM 335 C ALA A 25 8.246 -7.737 -1.602 1.00 0.00 C ATOM 336 O ALA A 25 8.824 -6.656 -1.720 1.00 0.00 O ATOM 337 CB ALA A 25 7.407 -9.110 -3.519 1.00 0.00 C ATOM 0 H ALA A 25 6.898 -6.705 -4.047 1.00 0.00 H new ATOM 0 HA ALA A 25 6.262 -8.482 -1.826 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.791 -10.004 -3.027 1.00 0.00 H new ATOM 0 HB2 ALA A 25 6.522 -9.368 -4.101 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.171 -8.704 -4.182 1.00 0.00 H new ATOM 343 N THR A 26 8.623 -8.668 -0.737 1.00 0.00 N ATOM 344 CA THR A 26 9.757 -8.458 0.154 1.00 0.00 C ATOM 345 C THR A 26 10.774 -9.591 0.041 1.00 0.00 C ATOM 346 O THR A 26 10.440 -10.699 -0.377 1.00 0.00 O ATOM 347 CB THR A 26 9.309 -8.324 1.620 1.00 0.00 C ATOM 348 OG1 THR A 26 10.393 -7.839 2.416 1.00 0.00 O ATOM 349 CG2 THR A 26 8.838 -9.661 2.171 1.00 0.00 C ATOM 0 H THR A 26 8.163 -9.572 -0.633 1.00 0.00 H new ATOM 0 HA THR A 26 10.227 -7.525 -0.158 1.00 0.00 H new ATOM 0 HB THR A 26 8.478 -7.620 1.658 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.098 -7.059 2.931 1.00 0.00 H new ATOM 0 HG21 THR A 26 8.527 -9.538 3.208 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.996 -10.022 1.580 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.653 -10.383 2.120 1.00 0.00 H new ATOM 357 N ASP A 27 12.018 -9.302 0.419 1.00 0.00 N ATOM 358 CA ASP A 27 13.087 -10.289 0.353 1.00 0.00 C ATOM 359 C ASP A 27 13.042 -11.228 1.553 1.00 0.00 C ATOM 360 O ASP A 27 12.086 -11.218 2.329 1.00 0.00 O ATOM 361 CB ASP A 27 14.448 -9.594 0.284 1.00 0.00 C ATOM 362 CG ASP A 27 14.959 -9.175 1.647 1.00 0.00 C ATOM 363 OD1 ASP A 27 14.312 -8.322 2.285 1.00 0.00 O ATOM 364 OD2 ASP A 27 16.007 -9.702 2.075 1.00 0.00 O ATOM 0 H ASP A 27 12.308 -8.391 0.774 1.00 0.00 H new ATOM 0 HA ASP A 27 12.942 -10.881 -0.551 1.00 0.00 H new ATOM 0 HB2 ASP A 27 15.171 -10.265 -0.180 1.00 0.00 H new ATOM 0 HB3 ASP A 27 14.371 -8.716 -0.357 1.00 0.00 H new ATOM 369 N VAL A 28 14.084 -12.035 1.695 1.00 0.00 N ATOM 370 CA VAL A 28 14.175 -12.995 2.786 1.00 0.00 C ATOM 371 C VAL A 28 14.213 -12.325 4.159 1.00 0.00 C ATOM 372 O VAL A 28 13.512 -12.746 5.079 1.00 0.00 O ATOM 373 CB VAL A 28 15.409 -13.898 2.630 1.00 0.00 C ATOM 374 CG1 VAL A 28 15.177 -14.899 1.515 1.00 0.00 C ATOM 375 CG2 VAL A 28 16.659 -13.074 2.362 1.00 0.00 C ATOM 0 H VAL A 28 14.884 -12.043 1.063 1.00 0.00 H new ATOM 0 HA VAL A 28 13.269 -13.599 2.730 1.00 0.00 H new ATOM 0 HB VAL A 28 15.563 -14.439 3.564 1.00 0.00 H new ATOM 0 HG11 VAL A 28 16.055 -15.536 1.409 1.00 0.00 H new ATOM 0 HG12 VAL A 28 14.309 -15.514 1.753 1.00 0.00 H new ATOM 0 HG13 VAL A 28 15.000 -14.368 0.580 1.00 0.00 H new ATOM 0 HG21 VAL A 28 17.517 -13.738 2.256 1.00 0.00 H new ATOM 0 HG22 VAL A 28 16.528 -12.502 1.444 1.00 0.00 H new ATOM 0 HG23 VAL A 28 16.830 -12.391 3.194 1.00 0.00 H new ATOM 385 N LEU A 29 15.026 -11.280 4.296 1.00 0.00 N ATOM 386 CA LEU A 29 15.158 -10.581 5.569 1.00 0.00 C ATOM 387 C LEU A 29 13.984 -9.635 5.816 1.00 0.00 C ATOM 388 O LEU A 29 13.718 -9.249 6.954 1.00 0.00 O ATOM 389 CB LEU A 29 16.481 -9.819 5.600 1.00 0.00 C ATOM 390 CG LEU A 29 17.695 -10.650 5.195 1.00 0.00 C ATOM 391 CD1 LEU A 29 18.922 -9.766 5.055 1.00 0.00 C ATOM 392 CD2 LEU A 29 17.937 -11.756 6.210 1.00 0.00 C ATOM 0 H LEU A 29 15.601 -10.901 3.543 1.00 0.00 H new ATOM 0 HA LEU A 29 15.149 -11.321 6.369 1.00 0.00 H new ATOM 0 HB2 LEU A 29 16.407 -8.958 4.935 1.00 0.00 H new ATOM 0 HB3 LEU A 29 16.640 -9.432 6.606 1.00 0.00 H new ATOM 0 HG LEU A 29 17.498 -11.110 4.227 1.00 0.00 H new ATOM 0 HD11 LEU A 29 19.778 -10.375 4.766 1.00 0.00 H new ATOM 0 HD12 LEU A 29 18.740 -9.010 4.291 1.00 0.00 H new ATOM 0 HD13 LEU A 29 19.129 -9.278 6.007 1.00 0.00 H new ATOM 0 HD21 LEU A 29 18.806 -12.342 5.910 1.00 0.00 H new ATOM 0 HD22 LEU A 29 18.117 -11.316 7.191 1.00 0.00 H new ATOM 0 HD23 LEU A 29 17.062 -12.404 6.258 1.00 0.00 H new ATOM 404 N GLY A 30 13.282 -9.266 4.746 1.00 0.00 N ATOM 405 CA GLY A 30 12.135 -8.382 4.881 1.00 0.00 C ATOM 406 C GLY A 30 12.369 -6.985 4.328 1.00 0.00 C ATOM 407 O GLY A 30 11.416 -6.234 4.118 1.00 0.00 O ATOM 0 H GLY A 30 13.486 -9.562 3.791 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.282 -8.827 4.369 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.869 -8.306 5.935 1.00 0.00 H new ATOM 411 N VAL A 31 13.630 -6.624 4.103 1.00 0.00 N ATOM 412 CA VAL A 31 13.956 -5.306 3.571 1.00 0.00 C ATOM 413 C VAL A 31 14.267 -5.375 2.079 1.00 0.00 C ATOM 414 O VAL A 31 15.322 -5.873 1.683 1.00 0.00 O ATOM 415 CB VAL A 31 15.161 -4.688 4.305 1.00 0.00 C ATOM 416 CG1 VAL A 31 15.472 -3.302 3.758 1.00 0.00 C ATOM 417 CG2 VAL A 31 14.902 -4.630 5.804 1.00 0.00 C ATOM 0 H VAL A 31 14.437 -7.222 4.280 1.00 0.00 H new ATOM 0 HA VAL A 31 13.080 -4.677 3.728 1.00 0.00 H new ATOM 0 HB VAL A 31 16.030 -5.324 4.132 1.00 0.00 H new ATOM 0 HG11 VAL A 31 16.326 -2.884 4.290 1.00 0.00 H new ATOM 0 HG12 VAL A 31 15.706 -3.374 2.696 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.606 -2.654 3.895 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.764 -4.191 6.305 1.00 0.00 H new ATOM 0 HG22 VAL A 31 14.020 -4.020 5.997 1.00 0.00 H new ATOM 0 HG23 VAL A 31 14.736 -5.638 6.184 1.00 0.00 H new ATOM 427 N ALA A 32 13.352 -4.860 1.257 1.00 0.00 N ATOM 428 CA ALA A 32 13.530 -4.855 -0.193 1.00 0.00 C ATOM 429 C ALA A 32 12.323 -4.250 -0.902 1.00 0.00 C ATOM 430 O ALA A 32 11.266 -4.052 -0.302 1.00 0.00 O ATOM 431 CB ALA A 32 13.775 -6.264 -0.708 1.00 0.00 C ATOM 0 H ALA A 32 12.478 -4.440 1.573 1.00 0.00 H new ATOM 0 HA ALA A 32 14.401 -4.237 -0.412 1.00 0.00 H new ATOM 0 HB1 ALA A 32 13.905 -6.238 -1.790 1.00 0.00 H new ATOM 0 HB2 ALA A 32 14.674 -6.670 -0.244 1.00 0.00 H new ATOM 0 HB3 ALA A 32 12.922 -6.896 -0.460 1.00 0.00 H new ATOM 437 N ASP A 33 12.499 -3.960 -2.187 1.00 0.00 N ATOM 438 CA ASP A 33 11.437 -3.388 -3.010 1.00 0.00 C ATOM 439 C ASP A 33 11.354 -4.146 -4.332 1.00 0.00 C ATOM 440 O ASP A 33 11.955 -3.747 -5.330 1.00 0.00 O ATOM 441 CB ASP A 33 11.700 -1.898 -3.254 1.00 0.00 C ATOM 442 CG ASP A 33 10.673 -1.268 -4.173 1.00 0.00 C ATOM 443 OD1 ASP A 33 10.867 -1.319 -5.406 1.00 0.00 O ATOM 444 OD2 ASP A 33 9.676 -0.719 -3.659 1.00 0.00 O ATOM 0 H ASP A 33 13.376 -4.113 -2.686 1.00 0.00 H new ATOM 0 HA ASP A 33 10.484 -3.483 -2.489 1.00 0.00 H new ATOM 0 HB2 ASP A 33 11.699 -1.372 -2.300 1.00 0.00 H new ATOM 0 HB3 ASP A 33 12.693 -1.774 -3.686 1.00 0.00 H new ATOM 449 N LEU A 34 10.602 -5.243 -4.325 1.00 0.00 N ATOM 450 CA LEU A 34 10.460 -6.089 -5.505 1.00 0.00 C ATOM 451 C LEU A 34 9.035 -6.078 -6.047 1.00 0.00 C ATOM 452 O LEU A 34 8.073 -6.060 -5.283 1.00 0.00 O ATOM 453 CB LEU A 34 10.848 -7.522 -5.144 1.00 0.00 C ATOM 454 CG LEU A 34 11.906 -7.635 -4.049 1.00 0.00 C ATOM 455 CD1 LEU A 34 11.958 -9.048 -3.492 1.00 0.00 C ATOM 456 CD2 LEU A 34 13.265 -7.222 -4.586 1.00 0.00 C ATOM 0 H LEU A 34 10.080 -5.568 -3.511 1.00 0.00 H new ATOM 0 HA LEU A 34 11.116 -5.694 -6.281 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.954 -8.057 -4.824 1.00 0.00 H new ATOM 0 HB3 LEU A 34 11.216 -8.022 -6.040 1.00 0.00 H new ATOM 0 HG LEU A 34 11.633 -6.961 -3.236 1.00 0.00 H new ATOM 0 HD11 LEU A 34 12.719 -9.104 -2.713 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.987 -9.309 -3.070 1.00 0.00 H new ATOM 0 HD13 LEU A 34 12.205 -9.746 -4.292 1.00 0.00 H new ATOM 0 HD21 LEU A 34 14.010 -7.307 -3.795 1.00 0.00 H new ATOM 0 HD22 LEU A 34 13.541 -7.872 -5.416 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.221 -6.190 -4.933 1.00 0.00 H new ATOM 468 N ASP A 35 8.916 -6.091 -7.373 1.00 0.00 N ATOM 469 CA ASP A 35 7.615 -6.115 -8.036 1.00 0.00 C ATOM 470 C ASP A 35 6.654 -5.091 -7.439 1.00 0.00 C ATOM 471 O ASP A 35 5.817 -5.427 -6.600 1.00 0.00 O ATOM 472 CB ASP A 35 7.007 -7.516 -7.943 1.00 0.00 C ATOM 473 CG ASP A 35 7.816 -8.549 -8.701 1.00 0.00 C ATOM 474 OD1 ASP A 35 8.733 -9.145 -8.098 1.00 0.00 O ATOM 475 OD2 ASP A 35 7.535 -8.760 -9.900 1.00 0.00 O ATOM 0 H ASP A 35 9.711 -6.085 -8.012 1.00 0.00 H new ATOM 0 HA ASP A 35 7.772 -5.852 -9.082 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.938 -7.810 -6.896 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.991 -7.495 -8.336 1.00 0.00 H new ATOM 480 N CYS A 36 6.779 -3.845 -7.876 1.00 0.00 N ATOM 481 CA CYS A 36 5.910 -2.779 -7.390 1.00 0.00 C ATOM 482 C CYS A 36 4.947 -2.320 -8.482 1.00 0.00 C ATOM 483 O CYS A 36 5.362 -2.024 -9.603 1.00 0.00 O ATOM 484 CB CYS A 36 6.741 -1.598 -6.891 1.00 0.00 C ATOM 485 SG CYS A 36 7.460 -1.855 -5.239 1.00 0.00 S ATOM 0 H CYS A 36 7.471 -3.547 -8.564 1.00 0.00 H new ATOM 0 HA CYS A 36 5.325 -3.173 -6.559 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.545 -1.405 -7.601 1.00 0.00 H new ATOM 0 HB3 CYS A 36 6.114 -0.707 -6.870 1.00 0.00 H new ATOM 490 N ALA A 37 3.659 -2.260 -8.148 1.00 0.00 N ATOM 491 CA ALA A 37 2.641 -1.841 -9.101 1.00 0.00 C ATOM 492 C ALA A 37 1.440 -1.232 -8.387 1.00 0.00 C ATOM 493 O ALA A 37 1.431 -1.113 -7.162 1.00 0.00 O ATOM 494 CB ALA A 37 2.205 -3.020 -9.957 1.00 0.00 C ATOM 0 H ALA A 37 3.299 -2.497 -7.224 1.00 0.00 H new ATOM 0 HA ALA A 37 3.074 -1.077 -9.746 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.444 -2.693 -10.665 1.00 0.00 H new ATOM 0 HB2 ALA A 37 3.064 -3.411 -10.502 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.794 -3.802 -9.318 1.00 0.00 H new ATOM 500 N ASN A 38 0.430 -0.850 -9.160 1.00 0.00 N ATOM 501 CA ASN A 38 -0.776 -0.251 -8.602 1.00 0.00 C ATOM 502 C ASN A 38 -1.686 -1.330 -8.005 1.00 0.00 C ATOM 503 O ASN A 38 -1.903 -2.374 -8.619 1.00 0.00 O ATOM 504 CB ASN A 38 -1.535 0.533 -9.687 1.00 0.00 C ATOM 505 CG ASN A 38 -2.332 -0.378 -10.604 1.00 0.00 C ATOM 506 OD1 ASN A 38 -3.505 -0.654 -10.353 1.00 0.00 O ATOM 507 ND2 ASN A 38 -1.697 -0.851 -11.671 1.00 0.00 N ATOM 0 H ASN A 38 0.423 -0.945 -10.176 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.481 0.436 -7.809 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -2.208 1.247 -9.213 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -0.825 1.110 -10.279 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -2.183 -1.469 -12.321 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -0.724 -0.596 -11.840 1.00 0.00 H new ATOM 514 N PRO A 39 -2.226 -1.093 -6.793 1.00 0.00 N ATOM 515 CA PRO A 39 -3.110 -2.040 -6.122 1.00 0.00 C ATOM 516 C PRO A 39 -4.575 -1.811 -6.483 1.00 0.00 C ATOM 517 O PRO A 39 -5.141 -0.770 -6.145 1.00 0.00 O ATOM 518 CB PRO A 39 -2.868 -1.715 -4.653 1.00 0.00 C ATOM 519 CG PRO A 39 -2.621 -0.243 -4.632 1.00 0.00 C ATOM 520 CD PRO A 39 -2.014 0.115 -5.969 1.00 0.00 C ATOM 0 HA PRO A 39 -2.910 -3.076 -6.396 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -3.729 -1.982 -4.040 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.014 -2.266 -4.260 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.550 0.303 -4.470 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.948 0.025 -3.817 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.499 0.987 -6.407 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.955 0.353 -5.875 1.00 0.00 H new ATOM 528 N PRO A 40 -5.222 -2.770 -7.172 1.00 0.00 N ATOM 529 CA PRO A 40 -6.616 -2.629 -7.560 1.00 0.00 C ATOM 530 C PRO A 40 -7.569 -3.190 -6.511 1.00 0.00 C ATOM 531 O PRO A 40 -7.614 -4.399 -6.281 1.00 0.00 O ATOM 532 CB PRO A 40 -6.670 -3.469 -8.831 1.00 0.00 C ATOM 533 CG PRO A 40 -5.688 -4.578 -8.596 1.00 0.00 C ATOM 534 CD PRO A 40 -4.659 -4.055 -7.619 1.00 0.00 C ATOM 0 HA PRO A 40 -6.921 -1.590 -7.684 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -7.673 -3.859 -9.006 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -6.400 -2.880 -9.707 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -6.189 -5.459 -8.194 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -5.215 -4.879 -9.531 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -4.515 -4.741 -6.784 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.687 -3.922 -8.094 1.00 0.00 H new ATOM 542 N ALA A 41 -8.333 -2.302 -5.883 1.00 0.00 N ATOM 543 CA ALA A 41 -9.301 -2.697 -4.869 1.00 0.00 C ATOM 544 C ALA A 41 -10.102 -1.494 -4.390 1.00 0.00 C ATOM 545 O ALA A 41 -9.936 -0.383 -4.895 1.00 0.00 O ATOM 546 CB ALA A 41 -8.599 -3.367 -3.697 1.00 0.00 C ATOM 0 H ALA A 41 -8.299 -1.298 -6.061 1.00 0.00 H new ATOM 0 HA ALA A 41 -9.992 -3.412 -5.316 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.336 -3.656 -2.948 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.071 -4.254 -4.048 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.886 -2.672 -3.254 1.00 0.00 H new ATOM 552 N THR A 42 -10.968 -1.722 -3.412 1.00 0.00 N ATOM 553 CA THR A 42 -11.758 -0.656 -2.823 1.00 0.00 C ATOM 554 C THR A 42 -11.283 -0.422 -1.393 1.00 0.00 C ATOM 555 O THR A 42 -11.805 -1.017 -0.450 1.00 0.00 O ATOM 556 CB THR A 42 -13.253 -1.008 -2.821 1.00 0.00 C ATOM 557 OG1 THR A 42 -13.678 -1.341 -4.147 1.00 0.00 O ATOM 558 CG2 THR A 42 -14.072 0.158 -2.300 1.00 0.00 C ATOM 0 H THR A 42 -11.140 -2.643 -3.009 1.00 0.00 H new ATOM 0 HA THR A 42 -11.627 0.248 -3.418 1.00 0.00 H new ATOM 0 HB THR A 42 -13.406 -1.866 -2.166 1.00 0.00 H new ATOM 0 HG1 THR A 42 -14.632 -1.566 -4.138 1.00 0.00 H new ATOM 0 HG21 THR A 42 -15.129 -0.109 -2.305 1.00 0.00 H new ATOM 0 HG22 THR A 42 -13.762 0.394 -1.282 1.00 0.00 H new ATOM 0 HG23 THR A 42 -13.914 1.028 -2.938 1.00 0.00 H new ATOM 566 N LEU A 43 -10.289 0.451 -1.242 1.00 0.00 N ATOM 567 CA LEU A 43 -9.717 0.737 0.072 1.00 0.00 C ATOM 568 C LEU A 43 -10.762 1.323 1.019 1.00 0.00 C ATOM 569 O LEU A 43 -11.361 2.359 0.731 1.00 0.00 O ATOM 570 CB LEU A 43 -8.517 1.688 -0.043 1.00 0.00 C ATOM 571 CG LEU A 43 -7.478 1.326 -1.117 1.00 0.00 C ATOM 572 CD1 LEU A 43 -6.185 2.096 -0.890 1.00 0.00 C ATOM 573 CD2 LEU A 43 -7.205 -0.173 -1.134 1.00 0.00 C ATOM 0 H LEU A 43 -9.864 0.971 -2.010 1.00 0.00 H new ATOM 0 HA LEU A 43 -9.372 -0.210 0.487 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -8.891 2.691 -0.249 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -8.014 1.727 0.923 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.887 1.607 -2.087 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.461 1.827 -1.660 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.386 3.166 -0.939 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -5.781 1.847 0.091 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -6.467 -0.400 -1.903 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.823 -0.484 -0.162 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -8.129 -0.709 -1.349 1.00 0.00 H new ATOM 585 N ALA A 44 -10.974 0.654 2.154 1.00 0.00 N ATOM 586 CA ALA A 44 -11.950 1.110 3.140 1.00 0.00 C ATOM 587 C ALA A 44 -11.304 1.390 4.495 1.00 0.00 C ATOM 588 O ALA A 44 -11.740 2.283 5.222 1.00 0.00 O ATOM 589 CB ALA A 44 -13.065 0.088 3.291 1.00 0.00 C ATOM 0 H ALA A 44 -10.484 -0.203 2.411 1.00 0.00 H new ATOM 0 HA ALA A 44 -12.369 2.048 2.775 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -13.785 0.441 4.029 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -13.566 -0.049 2.332 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -12.645 -0.863 3.620 1.00 0.00 H new ATOM 595 N ASN A 45 -10.266 0.627 4.836 1.00 0.00 N ATOM 596 CA ASN A 45 -9.580 0.807 6.111 1.00 0.00 C ATOM 597 C ASN A 45 -8.233 0.084 6.124 1.00 0.00 C ATOM 598 O ASN A 45 -7.836 -0.525 5.131 1.00 0.00 O ATOM 599 CB ASN A 45 -10.464 0.324 7.271 1.00 0.00 C ATOM 600 CG ASN A 45 -10.446 -1.186 7.465 1.00 0.00 C ATOM 601 OD1 ASN A 45 -9.507 -1.732 8.042 1.00 0.00 O ATOM 602 ND2 ASN A 45 -11.493 -1.871 7.002 1.00 0.00 N ATOM 0 H ASN A 45 -9.885 -0.116 4.250 1.00 0.00 H new ATOM 0 HA ASN A 45 -9.388 1.872 6.240 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -10.134 0.804 8.192 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -11.490 0.647 7.093 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -11.533 -2.883 7.122 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -12.253 -1.383 6.529 1.00 0.00 H new ATOM 609 N ALA A 46 -7.531 0.166 7.256 1.00 0.00 N ATOM 610 CA ALA A 46 -6.220 -0.469 7.409 1.00 0.00 C ATOM 611 C ALA A 46 -6.241 -1.933 6.983 1.00 0.00 C ATOM 612 O ALA A 46 -5.518 -2.331 6.070 1.00 0.00 O ATOM 613 CB ALA A 46 -5.743 -0.350 8.849 1.00 0.00 C ATOM 0 H ALA A 46 -7.850 0.669 8.084 1.00 0.00 H new ATOM 0 HA ALA A 46 -5.525 0.054 6.752 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -4.768 -0.826 8.950 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.663 0.703 9.120 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.456 -0.842 9.510 1.00 0.00 H new ATOM 619 N THR A 47 -7.070 -2.728 7.647 1.00 0.00 N ATOM 620 CA THR A 47 -7.177 -4.144 7.345 1.00 0.00 C ATOM 621 C THR A 47 -7.638 -4.359 5.909 1.00 0.00 C ATOM 622 O THR A 47 -7.196 -5.293 5.238 1.00 0.00 O ATOM 623 CB THR A 47 -8.154 -4.831 8.314 1.00 0.00 C ATOM 624 OG1 THR A 47 -7.606 -4.838 9.638 1.00 0.00 O ATOM 625 CG2 THR A 47 -8.450 -6.254 7.877 1.00 0.00 C ATOM 0 H THR A 47 -7.680 -2.412 8.401 1.00 0.00 H new ATOM 0 HA THR A 47 -6.188 -4.587 7.465 1.00 0.00 H new ATOM 0 HB THR A 47 -9.088 -4.268 8.307 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.234 -5.275 10.250 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.143 -6.714 8.581 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.896 -6.244 6.883 1.00 0.00 H new ATOM 0 HG23 THR A 47 -7.523 -6.827 7.853 1.00 0.00 H new ATOM 633 N HIS A 48 -8.527 -3.488 5.443 1.00 0.00 N ATOM 634 CA HIS A 48 -9.035 -3.579 4.082 1.00 0.00 C ATOM 635 C HIS A 48 -7.893 -3.389 3.092 1.00 0.00 C ATOM 636 O HIS A 48 -7.900 -3.955 1.998 1.00 0.00 O ATOM 637 CB HIS A 48 -10.119 -2.530 3.848 1.00 0.00 C ATOM 638 CG HIS A 48 -11.169 -2.970 2.876 1.00 0.00 C ATOM 639 ND1 HIS A 48 -12.506 -3.064 3.202 1.00 0.00 N ATOM 640 CD2 HIS A 48 -11.074 -3.345 1.578 1.00 0.00 C ATOM 641 CE1 HIS A 48 -13.186 -3.480 2.148 1.00 0.00 C ATOM 642 NE2 HIS A 48 -12.340 -3.657 1.150 1.00 0.00 N ATOM 0 H HIS A 48 -8.909 -2.714 5.987 1.00 0.00 H new ATOM 0 HA HIS A 48 -9.473 -4.566 3.933 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.593 -2.289 4.800 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -9.655 -1.614 3.482 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -10.170 -3.390 0.989 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.252 -3.647 2.110 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -12.587 -3.974 0.213 1.00 0.00 H new ATOM 651 N PHE A 49 -6.914 -2.582 3.491 1.00 0.00 N ATOM 652 CA PHE A 49 -5.746 -2.320 2.660 1.00 0.00 C ATOM 653 C PHE A 49 -4.872 -3.569 2.581 1.00 0.00 C ATOM 654 O PHE A 49 -4.312 -3.882 1.531 1.00 0.00 O ATOM 655 CB PHE A 49 -4.942 -1.143 3.231 1.00 0.00 C ATOM 656 CG PHE A 49 -3.719 -0.790 2.431 1.00 0.00 C ATOM 657 CD1 PHE A 49 -3.749 -0.792 1.044 1.00 0.00 C ATOM 658 CD2 PHE A 49 -2.535 -0.458 3.070 1.00 0.00 C ATOM 659 CE1 PHE A 49 -2.622 -0.470 0.313 1.00 0.00 C ATOM 660 CE2 PHE A 49 -1.405 -0.135 2.343 1.00 0.00 C ATOM 661 CZ PHE A 49 -1.449 -0.142 0.964 1.00 0.00 C ATOM 0 H PHE A 49 -6.908 -2.097 4.388 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.078 -2.059 1.655 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.590 -0.268 3.289 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -4.639 -1.384 4.250 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -4.664 -1.048 0.530 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -2.495 -0.452 4.149 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -2.658 -0.475 -0.766 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -0.489 0.123 2.854 1.00 0.00 H new ATOM 0 HZ PHE A 49 -0.567 0.109 0.394 1.00 0.00 H new ATOM 671 N GLU A 50 -4.760 -4.279 3.704 1.00 0.00 N ATOM 672 CA GLU A 50 -3.968 -5.502 3.764 1.00 0.00 C ATOM 673 C GLU A 50 -4.572 -6.572 2.861 1.00 0.00 C ATOM 674 O GLU A 50 -3.853 -7.371 2.258 1.00 0.00 O ATOM 675 CB GLU A 50 -3.900 -6.018 5.205 1.00 0.00 C ATOM 676 CG GLU A 50 -3.158 -7.337 5.348 1.00 0.00 C ATOM 677 CD GLU A 50 -3.249 -7.907 6.749 1.00 0.00 C ATOM 678 OE1 GLU A 50 -4.351 -8.345 7.141 1.00 0.00 O ATOM 679 OE2 GLU A 50 -2.218 -7.915 7.455 1.00 0.00 O ATOM 0 H GLU A 50 -5.209 -4.026 4.584 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.959 -5.277 3.418 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -3.412 -5.268 5.827 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.914 -6.139 5.586 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.566 -8.058 4.639 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -2.110 -7.190 5.087 1.00 0.00 H new ATOM 686 N SER A 51 -5.897 -6.578 2.775 1.00 0.00 N ATOM 687 CA SER A 51 -6.613 -7.547 1.950 1.00 0.00 C ATOM 688 C SER A 51 -6.453 -7.228 0.465 1.00 0.00 C ATOM 689 O SER A 51 -6.777 -8.049 -0.393 1.00 0.00 O ATOM 690 CB SER A 51 -8.100 -7.560 2.323 1.00 0.00 C ATOM 691 OG SER A 51 -8.793 -8.578 1.620 1.00 0.00 O ATOM 0 H SER A 51 -6.501 -5.920 3.268 1.00 0.00 H new ATOM 0 HA SER A 51 -6.186 -8.532 2.137 1.00 0.00 H new ATOM 0 HB2 SER A 51 -8.208 -7.717 3.396 1.00 0.00 H new ATOM 0 HB3 SER A 51 -8.544 -6.590 2.096 1.00 0.00 H new ATOM 0 HG SER A 51 -8.373 -8.715 0.745 1.00 0.00 H new ATOM 697 N THR A 52 -5.955 -6.032 0.169 1.00 0.00 N ATOM 698 CA THR A 52 -5.755 -5.604 -1.211 1.00 0.00 C ATOM 699 C THR A 52 -4.469 -6.186 -1.789 1.00 0.00 C ATOM 700 O THR A 52 -4.433 -6.611 -2.944 1.00 0.00 O ATOM 701 CB THR A 52 -5.707 -4.067 -1.320 1.00 0.00 C ATOM 702 OG1 THR A 52 -6.958 -3.509 -0.901 1.00 0.00 O ATOM 703 CG2 THR A 52 -5.401 -3.626 -2.745 1.00 0.00 C ATOM 0 H THR A 52 -5.682 -5.341 0.868 1.00 0.00 H new ATOM 0 HA THR A 52 -6.605 -5.975 -1.783 1.00 0.00 H new ATOM 0 HB THR A 52 -4.909 -3.707 -0.671 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.127 -3.750 0.034 1.00 0.00 H new ATOM 0 HG21 THR A 52 -5.374 -2.537 -2.791 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.434 -4.027 -3.050 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.176 -3.998 -3.415 1.00 0.00 H new ATOM 711 N CYS A 53 -3.417 -6.204 -0.978 1.00 0.00 N ATOM 712 CA CYS A 53 -2.127 -6.727 -1.409 1.00 0.00 C ATOM 713 C CYS A 53 -2.048 -8.236 -1.210 1.00 0.00 C ATOM 714 O CYS A 53 -1.302 -8.920 -1.907 1.00 0.00 O ATOM 715 CB CYS A 53 -0.995 -6.044 -0.641 1.00 0.00 C ATOM 716 SG CYS A 53 -0.878 -4.251 -0.935 1.00 0.00 S ATOM 0 H CYS A 53 -3.433 -5.862 -0.017 1.00 0.00 H new ATOM 0 HA CYS A 53 -2.020 -6.516 -2.473 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -1.136 -6.219 0.426 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.049 -6.510 -0.918 1.00 0.00 H new ATOM 721 N ALA A 54 -2.830 -8.750 -0.267 1.00 0.00 N ATOM 722 CA ALA A 54 -2.840 -10.175 0.027 1.00 0.00 C ATOM 723 C ALA A 54 -3.659 -10.923 -1.011 1.00 0.00 C ATOM 724 O ALA A 54 -3.520 -12.134 -1.186 1.00 0.00 O ATOM 725 CB ALA A 54 -3.396 -10.414 1.419 1.00 0.00 C ATOM 0 H ALA A 54 -3.466 -8.198 0.308 1.00 0.00 H new ATOM 0 HA ALA A 54 -1.817 -10.550 -0.009 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -3.400 -11.483 1.631 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -2.774 -9.901 2.152 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -4.414 -10.029 1.475 1.00 0.00 H new ATOM 731 N ALA A 55 -4.513 -10.178 -1.694 1.00 0.00 N ATOM 732 CA ALA A 55 -5.382 -10.725 -2.716 1.00 0.00 C ATOM 733 C ALA A 55 -4.602 -11.271 -3.906 1.00 0.00 C ATOM 734 O ALA A 55 -4.970 -12.296 -4.482 1.00 0.00 O ATOM 735 CB ALA A 55 -6.344 -9.651 -3.173 1.00 0.00 C ATOM 0 H ALA A 55 -4.621 -9.174 -1.553 1.00 0.00 H new ATOM 0 HA ALA A 55 -5.928 -11.563 -2.282 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -7.002 -10.055 -3.943 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -6.941 -9.313 -2.326 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.783 -8.810 -3.580 1.00 0.00 H new ATOM 741 N ILE A 56 -3.525 -10.585 -4.273 1.00 0.00 N ATOM 742 CA ILE A 56 -2.715 -10.997 -5.415 1.00 0.00 C ATOM 743 C ILE A 56 -1.413 -11.686 -5.001 1.00 0.00 C ATOM 744 O ILE A 56 -0.562 -11.970 -5.846 1.00 0.00 O ATOM 745 CB ILE A 56 -2.406 -9.803 -6.340 1.00 0.00 C ATOM 746 CG1 ILE A 56 -2.107 -8.544 -5.516 1.00 0.00 C ATOM 747 CG2 ILE A 56 -3.577 -9.566 -7.285 1.00 0.00 C ATOM 748 CD1 ILE A 56 -1.912 -7.295 -6.353 1.00 0.00 C ATOM 0 H ILE A 56 -3.193 -9.745 -3.799 1.00 0.00 H new ATOM 0 HA ILE A 56 -3.313 -11.727 -5.961 1.00 0.00 H new ATOM 0 HB ILE A 56 -1.520 -10.034 -6.931 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.926 -8.377 -4.816 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -1.210 -8.715 -4.922 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -3.354 -8.721 -7.936 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -3.742 -10.457 -7.890 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -4.474 -9.350 -6.705 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -1.705 -6.448 -5.699 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -1.074 -7.441 -7.035 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -2.817 -7.097 -6.928 1.00 0.00 H new ATOM 760 N GLY A 57 -1.256 -11.955 -3.706 1.00 0.00 N ATOM 761 CA GLY A 57 -0.060 -12.641 -3.235 1.00 0.00 C ATOM 762 C GLY A 57 1.068 -11.707 -2.821 1.00 0.00 C ATOM 763 O GLY A 57 2.232 -11.976 -3.119 1.00 0.00 O ATOM 0 H GLY A 57 -1.929 -11.713 -2.979 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.326 -13.271 -2.386 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.301 -13.303 -4.023 1.00 0.00 H new ATOM 767 N GLN A 58 0.737 -10.614 -2.139 1.00 0.00 N ATOM 768 CA GLN A 58 1.753 -9.667 -1.685 1.00 0.00 C ATOM 769 C GLN A 58 1.357 -9.030 -0.356 1.00 0.00 C ATOM 770 O GLN A 58 0.310 -9.346 0.210 1.00 0.00 O ATOM 771 CB GLN A 58 1.988 -8.580 -2.737 1.00 0.00 C ATOM 772 CG GLN A 58 2.850 -9.044 -3.907 1.00 0.00 C ATOM 773 CD GLN A 58 3.033 -7.969 -4.959 1.00 0.00 C ATOM 774 OE1 GLN A 58 3.972 -7.176 -4.894 1.00 0.00 O ATOM 775 NE2 GLN A 58 2.138 -7.937 -5.938 1.00 0.00 N ATOM 0 H GLN A 58 -0.220 -10.362 -1.890 1.00 0.00 H new ATOM 0 HA GLN A 58 2.680 -10.222 -1.538 1.00 0.00 H new ATOM 0 HB2 GLN A 58 1.025 -8.239 -3.118 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.465 -7.722 -2.262 1.00 0.00 H new ATOM 0 HG2 GLN A 58 3.827 -9.352 -3.534 1.00 0.00 H new ATOM 0 HG3 GLN A 58 2.393 -9.921 -4.365 1.00 0.00 H new ATOM 0 HE21 GLN A 58 1.375 -8.614 -5.954 1.00 0.00 H new ATOM 0 HE22 GLN A 58 2.213 -7.236 -6.675 1.00 0.00 H new ATOM 784 N ARG A 59 2.207 -8.132 0.141 1.00 0.00 N ATOM 785 CA ARG A 59 1.949 -7.451 1.409 1.00 0.00 C ATOM 786 C ARG A 59 1.790 -5.948 1.203 1.00 0.00 C ATOM 787 O ARG A 59 2.330 -5.379 0.253 1.00 0.00 O ATOM 788 CB ARG A 59 3.076 -7.728 2.409 1.00 0.00 C ATOM 789 CG ARG A 59 3.086 -9.156 2.931 1.00 0.00 C ATOM 790 CD ARG A 59 4.206 -9.376 3.937 1.00 0.00 C ATOM 791 NE ARG A 59 4.201 -8.366 4.993 1.00 0.00 N ATOM 792 CZ ARG A 59 4.853 -8.498 6.145 1.00 0.00 C ATOM 793 NH1 ARG A 59 5.554 -9.597 6.393 1.00 0.00 N ATOM 794 NH2 ARG A 59 4.806 -7.530 7.050 1.00 0.00 N ATOM 0 H ARG A 59 3.078 -7.860 -0.314 1.00 0.00 H new ATOM 0 HA ARG A 59 1.015 -7.843 1.813 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.034 -7.517 1.933 1.00 0.00 H new ATOM 0 HB3 ARG A 59 2.981 -7.042 3.251 1.00 0.00 H new ATOM 0 HG2 ARG A 59 2.127 -9.380 3.398 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.204 -9.848 2.097 1.00 0.00 H new ATOM 0 HD2 ARG A 59 4.104 -10.366 4.382 1.00 0.00 H new ATOM 0 HD3 ARG A 59 5.166 -9.356 3.421 1.00 0.00 H new ATOM 0 HE ARG A 59 3.667 -7.511 4.838 1.00 0.00 H new ATOM 0 HH11 ARG A 59 5.594 -10.344 5.699 1.00 0.00 H new ATOM 0 HH12 ARG A 59 6.053 -9.695 7.277 1.00 0.00 H new ATOM 0 HH21 ARG A 59 4.269 -6.683 6.863 1.00 0.00 H new ATOM 0 HH22 ARG A 59 5.306 -7.633 7.933 1.00 0.00 H new ATOM 808 N ALA A 60 1.045 -5.311 2.105 1.00 0.00 N ATOM 809 CA ALA A 60 0.798 -3.876 2.027 1.00 0.00 C ATOM 810 C ALA A 60 2.005 -3.072 2.504 1.00 0.00 C ATOM 811 O ALA A 60 2.446 -3.216 3.645 1.00 0.00 O ATOM 812 CB ALA A 60 -0.436 -3.522 2.848 1.00 0.00 C ATOM 0 H ALA A 60 0.601 -5.770 2.900 1.00 0.00 H new ATOM 0 HA ALA A 60 0.625 -3.616 0.983 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -0.618 -2.449 2.788 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.300 -4.059 2.456 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.274 -3.805 3.888 1.00 0.00 H new ATOM 818 N ARG A 61 2.534 -2.223 1.623 1.00 0.00 N ATOM 819 CA ARG A 61 3.682 -1.387 1.958 1.00 0.00 C ATOM 820 C ARG A 61 3.714 -0.143 1.076 1.00 0.00 C ATOM 821 O ARG A 61 3.873 -0.228 -0.143 1.00 0.00 O ATOM 822 CB ARG A 61 4.995 -2.176 1.845 1.00 0.00 C ATOM 823 CG ARG A 61 5.233 -2.822 0.489 1.00 0.00 C ATOM 824 CD ARG A 61 6.460 -3.719 0.510 1.00 0.00 C ATOM 825 NE ARG A 61 7.664 -2.999 0.911 1.00 0.00 N ATOM 826 CZ ARG A 61 8.622 -3.533 1.663 1.00 0.00 C ATOM 827 NH1 ARG A 61 8.510 -4.782 2.096 1.00 0.00 N ATOM 828 NH2 ARG A 61 9.692 -2.819 1.985 1.00 0.00 N ATOM 0 H ARG A 61 2.185 -2.098 0.673 1.00 0.00 H new ATOM 0 HA ARG A 61 3.577 -1.068 2.995 1.00 0.00 H new ATOM 0 HB2 ARG A 61 5.826 -1.505 2.064 1.00 0.00 H new ATOM 0 HB3 ARG A 61 5.003 -2.953 2.609 1.00 0.00 H new ATOM 0 HG2 ARG A 61 4.358 -3.406 0.204 1.00 0.00 H new ATOM 0 HG3 ARG A 61 5.359 -2.048 -0.268 1.00 0.00 H new ATOM 0 HD2 ARG A 61 6.290 -4.548 1.196 1.00 0.00 H new ATOM 0 HD3 ARG A 61 6.610 -4.150 -0.480 1.00 0.00 H new ATOM 0 HE ARG A 61 7.777 -2.035 0.598 1.00 0.00 H new ATOM 0 HH11 ARG A 61 7.688 -5.335 1.852 1.00 0.00 H new ATOM 0 HH12 ARG A 61 9.246 -5.190 2.673 1.00 0.00 H new ATOM 0 HH21 ARG A 61 9.782 -1.858 1.656 1.00 0.00 H new ATOM 0 HH22 ARG A 61 10.425 -3.231 2.562 1.00 0.00 H new ATOM 842 N CYS A 62 3.558 1.014 1.711 1.00 0.00 N ATOM 843 CA CYS A 62 3.544 2.295 1.011 1.00 0.00 C ATOM 844 C CYS A 62 4.965 2.743 0.674 1.00 0.00 C ATOM 845 O CYS A 62 5.693 3.214 1.547 1.00 0.00 O ATOM 846 CB CYS A 62 2.858 3.355 1.884 1.00 0.00 C ATOM 847 SG CYS A 62 1.238 2.864 2.540 1.00 0.00 S ATOM 0 H CYS A 62 3.438 1.091 2.721 1.00 0.00 H new ATOM 0 HA CYS A 62 2.990 2.175 0.080 1.00 0.00 H new ATOM 0 HB2 CYS A 62 3.515 3.599 2.719 1.00 0.00 H new ATOM 0 HB3 CYS A 62 2.737 4.266 1.298 1.00 0.00 H new ATOM 852 N CYS A 63 5.362 2.590 -0.589 1.00 0.00 N ATOM 853 CA CYS A 63 6.702 2.997 -1.007 1.00 0.00 C ATOM 854 C CYS A 63 6.707 4.410 -1.571 1.00 0.00 C ATOM 855 O CYS A 63 5.978 4.729 -2.512 1.00 0.00 O ATOM 856 CB CYS A 63 7.300 2.017 -2.023 1.00 0.00 C ATOM 857 SG CYS A 63 7.981 0.511 -1.263 1.00 0.00 S ATOM 0 H CYS A 63 4.784 2.193 -1.330 1.00 0.00 H new ATOM 0 HA CYS A 63 7.327 2.984 -0.114 1.00 0.00 H new ATOM 0 HB2 CYS A 63 6.530 1.736 -2.741 1.00 0.00 H new ATOM 0 HB3 CYS A 63 8.089 2.521 -2.582 1.00 0.00 H new ATOM 862 N VAL A 64 7.543 5.247 -0.975 1.00 0.00 N ATOM 863 CA VAL A 64 7.688 6.639 -1.377 1.00 0.00 C ATOM 864 C VAL A 64 8.433 6.755 -2.703 1.00 0.00 C ATOM 865 O VAL A 64 9.300 5.938 -3.015 1.00 0.00 O ATOM 866 CB VAL A 64 8.430 7.434 -0.282 1.00 0.00 C ATOM 867 CG1 VAL A 64 9.606 6.642 0.249 1.00 0.00 C ATOM 868 CG2 VAL A 64 8.912 8.785 -0.773 1.00 0.00 C ATOM 0 H VAL A 64 8.143 4.979 -0.195 1.00 0.00 H new ATOM 0 HA VAL A 64 6.690 7.057 -1.510 1.00 0.00 H new ATOM 0 HB VAL A 64 7.710 7.607 0.518 1.00 0.00 H new ATOM 0 HG11 VAL A 64 10.116 7.220 1.020 1.00 0.00 H new ATOM 0 HG12 VAL A 64 9.250 5.704 0.675 1.00 0.00 H new ATOM 0 HG13 VAL A 64 10.300 6.431 -0.565 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.427 9.303 0.036 1.00 0.00 H new ATOM 0 HG22 VAL A 64 9.597 8.645 -1.609 1.00 0.00 H new ATOM 0 HG23 VAL A 64 8.058 9.379 -1.099 1.00 0.00 H new ATOM 878 N LEU A 65 8.082 7.778 -3.478 1.00 0.00 N ATOM 879 CA LEU A 65 8.709 8.016 -4.776 1.00 0.00 C ATOM 880 C LEU A 65 10.232 8.037 -4.651 1.00 0.00 C ATOM 881 O LEU A 65 10.770 8.623 -3.713 1.00 0.00 O ATOM 882 CB LEU A 65 8.221 9.339 -5.367 1.00 0.00 C ATOM 883 CG LEU A 65 7.042 9.222 -6.335 1.00 0.00 C ATOM 884 CD1 LEU A 65 6.460 10.593 -6.634 1.00 0.00 C ATOM 885 CD2 LEU A 65 7.472 8.535 -7.624 1.00 0.00 C ATOM 0 H LEU A 65 7.364 8.458 -3.229 1.00 0.00 H new ATOM 0 HA LEU A 65 8.426 7.200 -5.441 1.00 0.00 H new ATOM 0 HB2 LEU A 65 7.935 10.001 -4.549 1.00 0.00 H new ATOM 0 HB3 LEU A 65 9.052 9.815 -5.887 1.00 0.00 H new ATOM 0 HG LEU A 65 6.271 8.614 -5.862 1.00 0.00 H new ATOM 0 HD11 LEU A 65 5.623 10.490 -7.324 1.00 0.00 H new ATOM 0 HD12 LEU A 65 6.113 11.051 -5.708 1.00 0.00 H new ATOM 0 HD13 LEU A 65 7.227 11.223 -7.085 1.00 0.00 H new ATOM 0 HD21 LEU A 65 6.619 8.461 -8.299 1.00 0.00 H new ATOM 0 HD22 LEU A 65 8.262 9.116 -8.100 1.00 0.00 H new ATOM 0 HD23 LEU A 65 7.843 7.535 -7.397 1.00 0.00 H new ATOM 897 N PRO A 66 10.951 7.398 -5.595 1.00 0.00 N ATOM 898 CA PRO A 66 12.418 7.355 -5.571 1.00 0.00 C ATOM 899 C PRO A 66 13.040 8.744 -5.641 1.00 0.00 C ATOM 900 O PRO A 66 12.762 9.514 -6.559 1.00 0.00 O ATOM 901 CB PRO A 66 12.782 6.547 -6.822 1.00 0.00 C ATOM 902 CG PRO A 66 11.547 5.783 -7.159 1.00 0.00 C ATOM 903 CD PRO A 66 10.403 6.667 -6.752 1.00 0.00 C ATOM 0 HA PRO A 66 12.791 6.918 -4.645 1.00 0.00 H new ATOM 0 HB2 PRO A 66 13.078 7.201 -7.642 1.00 0.00 H new ATOM 0 HB3 PRO A 66 13.620 5.878 -6.630 1.00 0.00 H new ATOM 0 HG2 PRO A 66 11.506 5.554 -8.224 1.00 0.00 H new ATOM 0 HG3 PRO A 66 11.517 4.832 -6.627 1.00 0.00 H new ATOM 0 HD2 PRO A 66 10.108 7.343 -7.555 1.00 0.00 H new ATOM 0 HD3 PRO A 66 9.520 6.088 -6.483 1.00 0.00 H new ATOM 911 N ILE A 67 13.885 9.054 -4.664 1.00 0.00 N ATOM 912 CA ILE A 67 14.555 10.347 -4.609 1.00 0.00 C ATOM 913 C ILE A 67 16.067 10.164 -4.532 1.00 0.00 C ATOM 914 O ILE A 67 16.609 9.850 -3.474 1.00 0.00 O ATOM 915 CB ILE A 67 14.080 11.184 -3.402 1.00 0.00 C ATOM 916 CG1 ILE A 67 12.568 11.425 -3.466 1.00 0.00 C ATOM 917 CG2 ILE A 67 14.830 12.508 -3.338 1.00 0.00 C ATOM 918 CD1 ILE A 67 12.114 12.122 -4.730 1.00 0.00 C ATOM 0 H ILE A 67 14.122 8.425 -3.897 1.00 0.00 H new ATOM 0 HA ILE A 67 14.297 10.882 -5.523 1.00 0.00 H new ATOM 0 HB ILE A 67 14.297 10.621 -2.494 1.00 0.00 H new ATOM 0 HG12 ILE A 67 12.053 10.468 -3.385 1.00 0.00 H new ATOM 0 HG13 ILE A 67 12.268 12.022 -2.605 1.00 0.00 H new ATOM 0 HG21 ILE A 67 14.481 13.083 -2.480 1.00 0.00 H new ATOM 0 HG22 ILE A 67 15.898 12.317 -3.236 1.00 0.00 H new ATOM 0 HG23 ILE A 67 14.649 13.073 -4.252 1.00 0.00 H new ATOM 0 HD11 ILE A 67 11.033 12.258 -4.702 1.00 0.00 H new ATOM 0 HD12 ILE A 67 12.600 13.095 -4.804 1.00 0.00 H new ATOM 0 HD13 ILE A 67 12.382 11.516 -5.596 1.00 0.00 H new ATOM 930 N LEU A 68 16.740 10.351 -5.665 1.00 0.00 N ATOM 931 CA LEU A 68 18.189 10.204 -5.729 1.00 0.00 C ATOM 932 C LEU A 68 18.869 10.962 -4.595 1.00 0.00 C ATOM 933 O LEU A 68 18.728 12.180 -4.474 1.00 0.00 O ATOM 934 CB LEU A 68 18.712 10.700 -7.083 1.00 0.00 C ATOM 935 CG LEU A 68 19.125 9.622 -8.102 1.00 0.00 C ATOM 936 CD1 LEU A 68 18.174 8.442 -8.055 1.00 0.00 C ATOM 937 CD2 LEU A 68 19.157 10.211 -9.491 1.00 0.00 C ATOM 0 H LEU A 68 16.303 10.605 -6.551 1.00 0.00 H new ATOM 0 HA LEU A 68 18.426 9.146 -5.620 1.00 0.00 H new ATOM 0 HB2 LEU A 68 17.941 11.321 -7.539 1.00 0.00 H new ATOM 0 HB3 LEU A 68 19.573 11.343 -6.900 1.00 0.00 H new ATOM 0 HG LEU A 68 20.122 9.266 -7.842 1.00 0.00 H new ATOM 0 HD11 LEU A 68 18.486 7.694 -8.784 1.00 0.00 H new ATOM 0 HD12 LEU A 68 18.187 8.004 -7.057 1.00 0.00 H new ATOM 0 HD13 LEU A 68 17.164 8.779 -8.291 1.00 0.00 H new ATOM 0 HD21 LEU A 68 19.450 9.442 -10.206 1.00 0.00 H new ATOM 0 HD22 LEU A 68 18.167 10.588 -9.749 1.00 0.00 H new ATOM 0 HD23 LEU A 68 19.877 11.029 -9.523 1.00 0.00 H new ATOM 949 N GLY A 69 19.605 10.229 -3.769 1.00 0.00 N ATOM 950 CA GLY A 69 20.300 10.838 -2.649 1.00 0.00 C ATOM 951 C GLY A 69 19.846 10.286 -1.310 1.00 0.00 C ATOM 952 O GLY A 69 20.482 10.530 -0.284 1.00 0.00 O ATOM 0 H GLY A 69 19.734 9.221 -3.854 1.00 0.00 H new ATOM 0 HA2 GLY A 69 21.372 10.676 -2.760 1.00 0.00 H new ATOM 0 HA3 GLY A 69 20.137 11.916 -2.668 1.00 0.00 H new ATOM 956 N GLN A 70 18.743 9.543 -1.319 1.00 0.00 N ATOM 957 CA GLN A 70 18.205 8.957 -0.097 1.00 0.00 C ATOM 958 C GLN A 70 17.803 7.509 -0.315 1.00 0.00 C ATOM 959 O GLN A 70 17.746 7.022 -1.445 1.00 0.00 O ATOM 960 CB GLN A 70 16.995 9.753 0.397 1.00 0.00 C ATOM 961 CG GLN A 70 15.746 9.547 -0.448 1.00 0.00 C ATOM 962 CD GLN A 70 14.588 10.429 -0.015 1.00 0.00 C ATOM 963 OE1 GLN A 70 13.427 10.036 -0.112 1.00 0.00 O ATOM 964 NE2 GLN A 70 14.900 11.631 0.455 1.00 0.00 N ATOM 0 H GLN A 70 18.205 9.333 -2.160 1.00 0.00 H new ATOM 0 HA GLN A 70 18.991 8.993 0.657 1.00 0.00 H new ATOM 0 HB2 GLN A 70 16.778 9.468 1.427 1.00 0.00 H new ATOM 0 HB3 GLN A 70 17.247 10.813 0.406 1.00 0.00 H new ATOM 0 HG2 GLN A 70 15.982 9.752 -1.492 1.00 0.00 H new ATOM 0 HG3 GLN A 70 15.442 8.502 -0.389 1.00 0.00 H new ATOM 0 HE21 GLN A 70 15.877 11.916 0.518 1.00 0.00 H new ATOM 0 HE22 GLN A 70 14.162 12.269 0.753 1.00 0.00 H new ATOM 973 N ASP A 71 17.532 6.835 0.787 1.00 0.00 N ATOM 974 CA ASP A 71 17.122 5.436 0.758 1.00 0.00 C ATOM 975 C ASP A 71 15.619 5.331 0.517 1.00 0.00 C ATOM 976 O ASP A 71 14.896 6.321 0.625 1.00 0.00 O ATOM 977 CB ASP A 71 17.493 4.752 2.077 1.00 0.00 C ATOM 978 CG ASP A 71 17.220 3.260 2.055 1.00 0.00 C ATOM 979 OD1 ASP A 71 18.102 2.502 1.600 1.00 0.00 O ATOM 980 OD2 ASP A 71 16.124 2.851 2.491 1.00 0.00 O ATOM 0 H ASP A 71 17.588 7.235 1.724 1.00 0.00 H new ATOM 0 HA ASP A 71 17.643 4.935 -0.058 1.00 0.00 H new ATOM 0 HB2 ASP A 71 18.549 4.922 2.286 1.00 0.00 H new ATOM 0 HB3 ASP A 71 16.930 5.209 2.891 1.00 0.00 H new ATOM 985 N ILE A 72 15.153 4.130 0.187 1.00 0.00 N ATOM 986 CA ILE A 72 13.733 3.911 -0.063 1.00 0.00 C ATOM 987 C ILE A 72 12.983 3.689 1.253 1.00 0.00 C ATOM 988 O ILE A 72 13.367 2.845 2.063 1.00 0.00 O ATOM 989 CB ILE A 72 13.504 2.713 -1.021 1.00 0.00 C ATOM 990 CG1 ILE A 72 12.051 2.689 -1.498 1.00 0.00 C ATOM 991 CG2 ILE A 72 13.869 1.392 -0.350 1.00 0.00 C ATOM 992 CD1 ILE A 72 11.767 1.616 -2.529 1.00 0.00 C ATOM 0 H ILE A 72 15.735 3.298 0.087 1.00 0.00 H new ATOM 0 HA ILE A 72 13.341 4.806 -0.545 1.00 0.00 H new ATOM 0 HB ILE A 72 14.157 2.839 -1.885 1.00 0.00 H new ATOM 0 HG12 ILE A 72 11.398 2.537 -0.639 1.00 0.00 H new ATOM 0 HG13 ILE A 72 11.800 3.662 -1.920 1.00 0.00 H new ATOM 0 HG21 ILE A 72 13.698 0.571 -1.046 1.00 0.00 H new ATOM 0 HG22 ILE A 72 14.920 1.409 -0.060 1.00 0.00 H new ATOM 0 HG23 ILE A 72 13.250 1.251 0.536 1.00 0.00 H new ATOM 0 HD11 ILE A 72 10.717 1.660 -2.820 1.00 0.00 H new ATOM 0 HD12 ILE A 72 12.394 1.779 -3.406 1.00 0.00 H new ATOM 0 HD13 ILE A 72 11.985 0.636 -2.104 1.00 0.00 H new ATOM 1004 N LEU A 73 11.921 4.466 1.470 1.00 0.00 N ATOM 1005 CA LEU A 73 11.136 4.358 2.697 1.00 0.00 C ATOM 1006 C LEU A 73 9.866 3.532 2.482 1.00 0.00 C ATOM 1007 O LEU A 73 8.882 4.023 1.927 1.00 0.00 O ATOM 1008 CB LEU A 73 10.782 5.757 3.228 1.00 0.00 C ATOM 1009 CG LEU A 73 11.918 6.498 3.945 1.00 0.00 C ATOM 1010 CD1 LEU A 73 12.445 5.680 5.115 1.00 0.00 C ATOM 1011 CD2 LEU A 73 13.043 6.828 2.974 1.00 0.00 C ATOM 0 H LEU A 73 11.587 5.173 0.815 1.00 0.00 H new ATOM 0 HA LEU A 73 11.746 3.840 3.438 1.00 0.00 H new ATOM 0 HB2 LEU A 73 10.443 6.369 2.392 1.00 0.00 H new ATOM 0 HB3 LEU A 73 9.942 5.664 3.916 1.00 0.00 H new ATOM 0 HG LEU A 73 11.517 7.433 4.336 1.00 0.00 H new ATOM 0 HD11 LEU A 73 13.250 6.226 5.608 1.00 0.00 H new ATOM 0 HD12 LEU A 73 11.639 5.502 5.827 1.00 0.00 H new ATOM 0 HD13 LEU A 73 12.825 4.726 4.750 1.00 0.00 H new ATOM 0 HD21 LEU A 73 13.838 7.353 3.503 1.00 0.00 H new ATOM 0 HD22 LEU A 73 13.438 5.906 2.548 1.00 0.00 H new ATOM 0 HD23 LEU A 73 12.659 7.462 2.174 1.00 0.00 H new ATOM 1023 N CYS A 74 9.895 2.276 2.929 1.00 0.00 N ATOM 1024 CA CYS A 74 8.744 1.383 2.793 1.00 0.00 C ATOM 1025 C CYS A 74 8.530 0.574 4.073 1.00 0.00 C ATOM 1026 O CYS A 74 9.474 -0.006 4.608 1.00 0.00 O ATOM 1027 CB CYS A 74 8.946 0.421 1.617 1.00 0.00 C ATOM 1028 SG CYS A 74 9.359 1.235 0.043 1.00 0.00 S ATOM 0 H CYS A 74 10.702 1.854 3.388 1.00 0.00 H new ATOM 0 HA CYS A 74 7.865 2.000 2.609 1.00 0.00 H new ATOM 0 HB2 CYS A 74 9.742 -0.280 1.869 1.00 0.00 H new ATOM 0 HB3 CYS A 74 8.036 -0.164 1.482 1.00 0.00 H new ATOM 1033 N GLN A 75 7.289 0.535 4.565 1.00 0.00 N ATOM 1034 CA GLN A 75 6.980 -0.221 5.777 1.00 0.00 C ATOM 1035 C GLN A 75 5.485 -0.522 5.875 1.00 0.00 C ATOM 1036 O GLN A 75 4.671 0.099 5.189 1.00 0.00 O ATOM 1037 CB GLN A 75 7.439 0.546 7.021 1.00 0.00 C ATOM 1038 CG GLN A 75 6.612 1.789 7.319 1.00 0.00 C ATOM 1039 CD GLN A 75 6.884 2.348 8.701 1.00 0.00 C ATOM 1040 OE1 GLN A 75 6.204 2.003 9.667 1.00 0.00 O ATOM 1041 NE2 GLN A 75 7.890 3.210 8.804 1.00 0.00 N ATOM 0 H GLN A 75 6.491 1.013 4.147 1.00 0.00 H new ATOM 0 HA GLN A 75 7.518 -1.167 5.723 1.00 0.00 H new ATOM 0 HB2 GLN A 75 7.398 -0.121 7.882 1.00 0.00 H new ATOM 0 HB3 GLN A 75 8.481 0.837 6.892 1.00 0.00 H new ATOM 0 HG2 GLN A 75 6.828 2.553 6.572 1.00 0.00 H new ATOM 0 HG3 GLN A 75 5.553 1.547 7.230 1.00 0.00 H new ATOM 0 HE21 GLN A 75 8.427 3.468 7.976 1.00 0.00 H new ATOM 0 HE22 GLN A 75 8.125 3.614 9.711 1.00 0.00 H new ATOM 1050 N THR A 76 5.132 -1.477 6.733 1.00 0.00 N ATOM 1051 CA THR A 76 3.740 -1.862 6.925 1.00 0.00 C ATOM 1052 C THR A 76 3.157 -1.214 8.185 1.00 0.00 C ATOM 1053 O THR A 76 3.614 -1.489 9.294 1.00 0.00 O ATOM 1054 CB THR A 76 3.606 -3.391 7.042 1.00 0.00 C ATOM 1055 OG1 THR A 76 4.140 -4.022 5.872 1.00 0.00 O ATOM 1056 CG2 THR A 76 2.153 -3.795 7.220 1.00 0.00 C ATOM 0 H THR A 76 5.795 -1.998 7.307 1.00 0.00 H new ATOM 0 HA THR A 76 3.185 -1.514 6.054 1.00 0.00 H new ATOM 0 HB THR A 76 4.168 -3.715 7.918 1.00 0.00 H new ATOM 0 HG1 THR A 76 3.607 -3.766 5.090 1.00 0.00 H new ATOM 0 HG21 THR A 76 2.084 -4.880 7.300 1.00 0.00 H new ATOM 0 HG22 THR A 76 1.757 -3.338 8.127 1.00 0.00 H new ATOM 0 HG23 THR A 76 1.574 -3.457 6.361 1.00 0.00 H new ATOM 1064 N PRO A 77 2.133 -0.347 8.035 1.00 0.00 N ATOM 1065 CA PRO A 77 1.496 0.334 9.173 1.00 0.00 C ATOM 1066 C PRO A 77 0.839 -0.638 10.149 1.00 0.00 C ATOM 1067 O PRO A 77 0.173 -1.591 9.742 1.00 0.00 O ATOM 1068 CB PRO A 77 0.434 1.222 8.514 1.00 0.00 C ATOM 1069 CG PRO A 77 0.192 0.601 7.182 1.00 0.00 C ATOM 1070 CD PRO A 77 1.518 0.048 6.756 1.00 0.00 C ATOM 0 HA PRO A 77 2.225 0.884 9.768 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -0.480 1.253 9.108 1.00 0.00 H new ATOM 0 HB3 PRO A 77 0.784 2.249 8.414 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -0.560 -0.186 7.246 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -0.176 1.336 6.466 1.00 0.00 H new ATOM 0 HD2 PRO A 77 1.404 -0.801 6.082 1.00 0.00 H new ATOM 0 HD3 PRO A 77 2.117 0.793 6.232 1.00 0.00 H new ATOM 1078 N ALA A 78 1.040 -0.386 11.443 1.00 0.00 N ATOM 1079 CA ALA A 78 0.469 -1.218 12.500 1.00 0.00 C ATOM 1080 C ALA A 78 0.986 -2.653 12.442 1.00 0.00 C ATOM 1081 O ALA A 78 0.583 -3.497 13.244 1.00 0.00 O ATOM 1082 CB ALA A 78 -1.052 -1.202 12.427 1.00 0.00 C ATOM 0 H ALA A 78 1.599 0.395 11.785 1.00 0.00 H new ATOM 0 HA ALA A 78 0.786 -0.794 13.453 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -1.461 -1.827 13.221 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -1.411 -0.180 12.548 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -1.374 -1.588 11.460 1.00 0.00 H new ATOM 1088 N GLY A 79 1.878 -2.928 11.495 1.00 0.00 N ATOM 1089 CA GLY A 79 2.427 -4.259 11.361 1.00 0.00 C ATOM 1090 C GLY A 79 1.410 -5.248 10.834 1.00 0.00 C ATOM 1091 O GLY A 79 1.365 -6.396 11.276 1.00 0.00 O ATOM 0 H GLY A 79 2.229 -2.250 10.819 1.00 0.00 H new ATOM 0 HA2 GLY A 79 3.285 -4.230 10.689 1.00 0.00 H new ATOM 0 HA3 GLY A 79 2.793 -4.598 12.330 1.00 0.00 H new ATOM 1095 N LEU A 80 0.590 -4.794 9.890 1.00 0.00 N ATOM 1096 CA LEU A 80 -0.439 -5.641 9.291 1.00 0.00 C ATOM 1097 C LEU A 80 0.138 -6.987 8.863 1.00 0.00 C ATOM 1098 O LEU A 80 0.004 -7.959 9.637 1.00 0.00 O ATOM 1099 CB LEU A 80 -1.068 -4.941 8.086 1.00 0.00 C ATOM 1100 CG LEU A 80 -2.004 -3.782 8.422 1.00 0.00 C ATOM 1101 CD1 LEU A 80 -2.184 -2.878 7.218 1.00 0.00 C ATOM 1102 CD2 LEU A 80 -3.346 -4.315 8.892 1.00 0.00 C ATOM 1103 OXT LEU A 80 0.720 -7.058 7.760 1.00 0.00 O ATOM 0 H LEU A 80 0.618 -3.843 9.522 1.00 0.00 H new ATOM 0 HA LEU A 80 -1.206 -5.819 10.044 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -0.269 -4.568 7.445 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -1.623 -5.679 7.506 1.00 0.00 H new ATOM 0 HG LEU A 80 -1.559 -3.196 9.226 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -2.854 -2.058 7.476 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -1.217 -2.476 6.917 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -2.611 -3.450 6.394 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -4.006 -3.481 9.129 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -3.794 -4.919 8.103 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -3.203 -4.928 9.782 1.00 0.00 H new