USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 285 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 33 CYS SG : rot -167:sc= -0.175 USER MOD Set 1.2: A 35 ASN : amide:sc= 0.515 K(o=-8.6,f=-11) USER MOD Set 1.3: A 36 CYS SG : rot 153:sc= -4.22! USER MOD Set 1.4: A 38 ASN :FLIP amide:sc= -5.39! C(o=-10!,f=-8.6!) USER MOD Set 1.5: A 69 CYS SG : rot -176:sc= -0.975! USER MOD Set 1.6: A 72 CYS SG : rot 87:sc= 1.62 USER MOD Set 2.1: A 16 ASN :FLIP amide:sc= -1.35! C(o=-5.4!,f=-0.71!) USER MOD Set 2.2: A 23 THR OG1 : rot -92:sc= 0.637 USER MOD Set 3.1: A 17 CYS SG : rot -163:sc= -1.43 USER MOD Set 3.2: A 20 CYS SG : rot 160:sc= -1.05 USER MOD Set 3.3: A 41 CYS SG : rot -128:sc= 1.91 USER MOD Set 3.4: A 44 CYS SG : rot 79:sc= 0.719 USER MOD Single : A 18 THR OG1 : rot 82:sc= 0.216 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 27:sc= 0.559! USER MOD Single : A 34 SER OG : rot 97:sc= 0.0907 USER MOD Single : A 39 SER OG : rot 118:sc= 0.0407 USER MOD Single : A 42 SER OG : rot -34:sc= 0.748 USER MOD Single : A 45 CYS SG : rot -48:sc= -1.66 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -126:sc= 1.2 (180deg=-0.648) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 THR OG1 : rot 33:sc= 0.416 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 73 ASN : amide:sc= -2.2 K(o=-2.2,f=-6.1!) USER MOD Single : A 74 GLN : amide:sc= -0.108 K(o=-0.11,f=-1.8!) USER MOD Single : A 75 THR OG1 : rot 83:sc= 0.184 USER MOD ----------------------------------------------------------------- ATOM 194 N ASN A 16 -11.431 1.615 -0.507 1.00 0.00 N ATOM 195 CA ASN A 16 -10.839 0.618 -1.393 1.00 0.00 C ATOM 196 C ASN A 16 -9.341 0.855 -1.555 1.00 0.00 C ATOM 197 O ASN A 16 -8.803 1.852 -1.072 1.00 0.00 O ATOM 198 CB ASN A 16 -11.524 0.651 -2.761 1.00 0.00 C ATOM 199 CG ASN A 16 -12.973 1.089 -2.672 1.00 0.00 C ATOM 200 OD1 ASN A 16 -13.745 0.411 -1.830 1.00 0.00 O flip ATOM 201 ND2 ASN A 16 -13.393 2.025 -3.352 1.00 0.00 N flip ATOM 0 HA ASN A 16 -10.986 -0.364 -0.944 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.982 1.330 -3.419 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.474 -0.339 -3.213 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.764 2.518 -3.986 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -14.370 2.308 -3.282 1.00 0.00 H new ATOM 208 N CYS A 17 -8.672 -0.068 -2.238 1.00 0.00 N ATOM 209 CA CYS A 17 -7.236 0.040 -2.466 1.00 0.00 C ATOM 210 C CYS A 17 -6.907 1.285 -3.284 1.00 0.00 C ATOM 211 O CYS A 17 -7.766 1.835 -3.973 1.00 0.00 O ATOM 212 CB CYS A 17 -6.718 -1.208 -3.184 1.00 0.00 C ATOM 213 SG CYS A 17 -4.901 -1.317 -3.267 1.00 0.00 S ATOM 0 H CYS A 17 -9.102 -0.900 -2.643 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.744 0.124 -1.497 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.102 -2.092 -2.675 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.119 -1.224 -4.197 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.559 -2.175 -4.182 1.00 0.00 H new ATOM 218 N THR A 18 -5.655 1.725 -3.203 1.00 0.00 N ATOM 219 CA THR A 18 -5.211 2.905 -3.935 1.00 0.00 C ATOM 220 C THR A 18 -4.463 2.516 -5.204 1.00 0.00 C ATOM 221 O THR A 18 -3.936 3.372 -5.914 1.00 0.00 O ATOM 222 CB THR A 18 -4.299 3.794 -3.067 1.00 0.00 C ATOM 223 OG1 THR A 18 -4.924 4.051 -1.805 1.00 0.00 O ATOM 224 CG2 THR A 18 -4.000 5.110 -3.769 1.00 0.00 C ATOM 0 H THR A 18 -4.931 1.282 -2.638 1.00 0.00 H new ATOM 0 HA THR A 18 -6.106 3.466 -4.202 1.00 0.00 H new ATOM 0 HB THR A 18 -3.359 3.266 -2.905 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.776 3.290 -1.206 1.00 0.00 H new ATOM 0 HG21 THR A 18 -3.355 5.721 -3.138 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.498 4.911 -4.716 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.933 5.642 -3.957 1.00 0.00 H new ATOM 232 N GLY A 19 -4.420 1.217 -5.486 1.00 0.00 N ATOM 233 CA GLY A 19 -3.734 0.737 -6.672 1.00 0.00 C ATOM 234 C GLY A 19 -4.655 -0.020 -7.608 1.00 0.00 C ATOM 235 O GLY A 19 -4.808 0.349 -8.773 1.00 0.00 O ATOM 0 H GLY A 19 -4.848 0.489 -4.914 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.297 1.583 -7.203 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.911 0.088 -6.374 1.00 0.00 H new ATOM 239 N CYS A 20 -5.268 -1.083 -7.100 1.00 0.00 N ATOM 240 CA CYS A 20 -6.178 -1.896 -7.899 1.00 0.00 C ATOM 241 C CYS A 20 -7.631 -1.592 -7.547 1.00 0.00 C ATOM 242 O CYS A 20 -8.540 -2.328 -7.931 1.00 0.00 O ATOM 243 CB CYS A 20 -5.889 -3.383 -7.682 1.00 0.00 C ATOM 244 SG CYS A 20 -6.097 -3.938 -5.960 1.00 0.00 S ATOM 0 H CYS A 20 -5.152 -1.402 -6.138 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.019 -1.651 -8.949 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.549 -3.968 -8.323 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.868 -3.594 -7.999 1.00 0.00 H new ATOM 0 HG CYS A 20 -6.253 -5.228 -5.936 1.00 0.00 H new ATOM 249 N SER A 21 -7.841 -0.504 -6.813 1.00 0.00 N ATOM 250 CA SER A 21 -9.183 -0.104 -6.406 1.00 0.00 C ATOM 251 C SER A 21 -9.993 -1.312 -5.944 1.00 0.00 C ATOM 252 O SER A 21 -11.211 -1.358 -6.114 1.00 0.00 O ATOM 253 CB SER A 21 -9.902 0.595 -7.561 1.00 0.00 C ATOM 254 OG SER A 21 -9.322 1.859 -7.833 1.00 0.00 O ATOM 0 H SER A 21 -7.099 0.116 -6.488 1.00 0.00 H new ATOM 0 HA SER A 21 -9.091 0.591 -5.571 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.856 -0.029 -8.453 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.956 0.721 -7.314 1.00 0.00 H new ATOM 0 HG SER A 21 -9.798 2.284 -8.576 1.00 0.00 H new ATOM 260 N ALA A 22 -9.307 -2.288 -5.359 1.00 0.00 N ATOM 261 CA ALA A 22 -9.961 -3.495 -4.870 1.00 0.00 C ATOM 262 C ALA A 22 -10.538 -3.280 -3.474 1.00 0.00 C ATOM 263 O ALA A 22 -9.816 -3.331 -2.478 1.00 0.00 O ATOM 264 CB ALA A 22 -8.983 -4.660 -4.865 1.00 0.00 C ATOM 0 H ALA A 22 -8.298 -2.266 -5.212 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.785 -3.730 -5.543 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.485 -5.555 -4.497 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.622 -4.837 -5.878 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.140 -4.424 -4.216 1.00 0.00 H new ATOM 270 N THR A 23 -11.843 -3.039 -3.409 1.00 0.00 N ATOM 271 CA THR A 23 -12.516 -2.815 -2.136 1.00 0.00 C ATOM 272 C THR A 23 -12.195 -3.924 -1.141 1.00 0.00 C ATOM 273 O THR A 23 -11.975 -5.072 -1.526 1.00 0.00 O ATOM 274 CB THR A 23 -14.044 -2.729 -2.315 1.00 0.00 C ATOM 275 OG1 THR A 23 -14.362 -1.820 -3.376 1.00 0.00 O ATOM 276 CG2 THR A 23 -14.715 -2.270 -1.030 1.00 0.00 C ATOM 0 H THR A 23 -12.455 -2.994 -4.223 1.00 0.00 H new ATOM 0 HA THR A 23 -12.149 -1.865 -1.748 1.00 0.00 H new ATOM 0 HB THR A 23 -14.415 -3.723 -2.564 1.00 0.00 H new ATOM 0 HG1 THR A 23 -14.502 -0.923 -3.007 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.793 -2.217 -1.181 1.00 0.00 H new ATOM 0 HG22 THR A 23 -14.495 -2.979 -0.231 1.00 0.00 H new ATOM 0 HG23 THR A 23 -14.338 -1.285 -0.755 1.00 0.00 H new ATOM 394 N ARG A 30 -7.782 -5.375 4.756 1.00 0.00 N ATOM 395 CA ARG A 30 -7.238 -4.103 4.293 1.00 0.00 C ATOM 396 C ARG A 30 -5.900 -3.807 4.965 1.00 0.00 C ATOM 397 O ARG A 30 -5.801 -3.789 6.192 1.00 0.00 O ATOM 398 CB ARG A 30 -8.225 -2.969 4.577 1.00 0.00 C ATOM 399 CG ARG A 30 -7.678 -1.589 4.252 1.00 0.00 C ATOM 400 CD ARG A 30 -8.783 -0.546 4.212 1.00 0.00 C ATOM 401 NE ARG A 30 -8.303 0.776 4.605 1.00 0.00 N ATOM 402 CZ ARG A 30 -8.185 1.169 5.869 1.00 0.00 C ATOM 403 NH1 ARG A 30 -8.510 0.345 6.856 1.00 0.00 N ATOM 404 NH2 ARG A 30 -7.740 2.387 6.147 1.00 0.00 N ATOM 0 HA ARG A 30 -7.077 -4.175 3.217 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.133 -3.136 3.998 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.508 -3.000 5.629 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.936 -1.306 4.998 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.167 -1.616 3.289 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.198 -0.496 3.205 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.592 -0.850 4.876 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.044 1.433 3.869 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.851 -0.593 6.646 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.418 0.649 7.825 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.488 3.023 5.390 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.650 2.688 7.117 1.00 0.00 H new ATOM 418 N ARG A 31 -4.875 -3.577 4.152 1.00 0.00 N ATOM 419 CA ARG A 31 -3.542 -3.284 4.667 1.00 0.00 C ATOM 420 C ARG A 31 -3.292 -1.779 4.702 1.00 0.00 C ATOM 421 O ARG A 31 -4.126 -0.990 4.257 1.00 0.00 O ATOM 422 CB ARG A 31 -2.478 -3.968 3.807 1.00 0.00 C ATOM 423 CG ARG A 31 -2.064 -5.336 4.325 1.00 0.00 C ATOM 424 CD ARG A 31 -2.914 -6.442 3.720 1.00 0.00 C ATOM 425 NE ARG A 31 -2.783 -7.697 4.454 1.00 0.00 N ATOM 426 CZ ARG A 31 -3.256 -7.884 5.681 1.00 0.00 C ATOM 427 NH1 ARG A 31 -3.888 -6.901 6.308 1.00 0.00 N ATOM 428 NH2 ARG A 31 -3.097 -9.055 6.284 1.00 0.00 N ATOM 0 H ARG A 31 -4.941 -3.588 3.134 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.480 -3.670 5.685 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.857 -4.073 2.790 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.598 -3.327 3.755 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.014 -5.513 4.090 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.156 -5.358 5.411 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.959 -6.133 3.714 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.621 -6.597 2.682 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.302 -8.473 4.000 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.012 -5.999 5.848 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.250 -7.047 7.250 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -2.611 -9.813 5.805 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.461 -9.197 7.226 1.00 0.00 H new ATOM 442 N SER A 32 -2.139 -1.388 5.235 1.00 0.00 N ATOM 443 CA SER A 32 -1.781 0.022 5.333 1.00 0.00 C ATOM 444 C SER A 32 -0.294 0.224 5.060 1.00 0.00 C ATOM 445 O SER A 32 0.559 -0.337 5.748 1.00 0.00 O ATOM 446 CB SER A 32 -2.135 0.565 6.719 1.00 0.00 C ATOM 447 OG SER A 32 -1.249 0.063 7.705 1.00 0.00 O ATOM 0 H SER A 32 -1.437 -2.028 5.606 1.00 0.00 H new ATOM 0 HA SER A 32 -2.349 0.569 4.581 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.093 1.654 6.708 1.00 0.00 H new ATOM 0 HB3 SER A 32 -3.159 0.288 6.971 1.00 0.00 H new ATOM 0 HG SER A 32 -0.389 -0.158 7.290 1.00 0.00 H new ATOM 453 N CYS A 33 0.011 1.032 4.049 1.00 0.00 N ATOM 454 CA CYS A 33 1.394 1.310 3.682 1.00 0.00 C ATOM 455 C CYS A 33 2.184 1.819 4.885 1.00 0.00 C ATOM 456 O CYS A 33 1.608 2.283 5.868 1.00 0.00 O ATOM 457 CB CYS A 33 1.446 2.340 2.551 1.00 0.00 C ATOM 458 SG CYS A 33 3.108 2.585 1.846 1.00 0.00 S ATOM 0 H CYS A 33 -0.682 1.506 3.470 1.00 0.00 H new ATOM 0 HA CYS A 33 1.847 0.380 3.339 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.768 2.027 1.757 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.077 3.295 2.926 1.00 0.00 H new ATOM 0 HG CYS A 33 3.113 3.655 1.108 1.00 0.00 H new ATOM 463 N SER A 34 3.507 1.727 4.798 1.00 0.00 N ATOM 464 CA SER A 34 4.377 2.174 5.879 1.00 0.00 C ATOM 465 C SER A 34 5.017 3.518 5.542 1.00 0.00 C ATOM 466 O SER A 34 5.368 4.291 6.432 1.00 0.00 O ATOM 467 CB SER A 34 5.465 1.133 6.151 1.00 0.00 C ATOM 468 OG SER A 34 4.995 0.121 7.025 1.00 0.00 O ATOM 0 H SER A 34 4.000 1.347 3.990 1.00 0.00 H new ATOM 0 HA SER A 34 3.768 2.295 6.775 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.788 0.685 5.211 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.337 1.619 6.588 1.00 0.00 H new ATOM 0 HG SER A 34 4.702 -0.654 6.501 1.00 0.00 H new ATOM 474 N ASN A 35 5.164 3.788 4.249 1.00 0.00 N ATOM 475 CA ASN A 35 5.761 5.038 3.793 1.00 0.00 C ATOM 476 C ASN A 35 4.705 6.131 3.665 1.00 0.00 C ATOM 477 O ASN A 35 4.654 7.058 4.473 1.00 0.00 O ATOM 478 CB ASN A 35 6.463 4.831 2.449 1.00 0.00 C ATOM 479 CG ASN A 35 6.929 6.136 1.833 1.00 0.00 C ATOM 480 OD1 ASN A 35 7.491 6.992 2.517 1.00 0.00 O ATOM 481 ND2 ASN A 35 6.698 6.294 0.535 1.00 0.00 N ATOM 0 H ASN A 35 4.878 3.159 3.499 1.00 0.00 H new ATOM 0 HA ASN A 35 6.495 5.353 4.535 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.320 4.171 2.587 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.783 4.330 1.760 1.00 0.00 H new ATOM 0 HD21 ASN A 35 6.990 7.151 0.066 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.229 5.558 0.007 1.00 0.00 H new ATOM 488 N CYS A 36 3.863 6.015 2.644 1.00 0.00 N ATOM 489 CA CYS A 36 2.807 6.993 2.408 1.00 0.00 C ATOM 490 C CYS A 36 1.745 6.920 3.502 1.00 0.00 C ATOM 491 O CYS A 36 1.246 7.945 3.966 1.00 0.00 O ATOM 492 CB CYS A 36 2.162 6.758 1.041 1.00 0.00 C ATOM 493 SG CYS A 36 1.171 5.234 0.937 1.00 0.00 S ATOM 0 H CYS A 36 3.891 5.253 1.966 1.00 0.00 H new ATOM 0 HA CYS A 36 3.255 7.986 2.425 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.525 7.609 0.801 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.945 6.722 0.283 1.00 0.00 H new ATOM 0 HG CYS A 36 0.246 5.379 0.035 1.00 0.00 H new ATOM 498 N GLY A 37 1.406 5.701 3.910 1.00 0.00 N ATOM 499 CA GLY A 37 0.406 5.517 4.946 1.00 0.00 C ATOM 500 C GLY A 37 -1.002 5.453 4.389 1.00 0.00 C ATOM 501 O GLY A 37 -1.946 5.938 5.011 1.00 0.00 O ATOM 0 H GLY A 37 1.806 4.838 3.542 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.619 4.599 5.493 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.473 6.337 5.661 1.00 0.00 H new ATOM 505 N ASN A 38 -1.143 4.853 3.211 1.00 0.00 N ATOM 506 CA ASN A 38 -2.446 4.729 2.568 1.00 0.00 C ATOM 507 C ASN A 38 -2.951 3.291 2.634 1.00 0.00 C ATOM 508 O ASN A 38 -2.208 2.378 2.995 1.00 0.00 O ATOM 509 CB ASN A 38 -2.364 5.186 1.110 1.00 0.00 C ATOM 510 CG ASN A 38 -1.519 6.434 0.942 1.00 0.00 C ATOM 511 OD1 ASN A 38 -0.993 6.634 -0.261 1.00 0.00 O flip ATOM 512 ND2 ASN A 38 -1.340 7.208 1.882 1.00 0.00 N flip ATOM 0 H ASN A 38 -0.371 4.445 2.683 1.00 0.00 H new ATOM 0 HA ASN A 38 -3.149 5.367 3.103 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.946 4.383 0.503 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -3.369 5.378 0.735 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -1.764 7.015 2.790 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -0.768 8.043 1.754 1.00 0.00 H new ATOM 519 N SER A 39 -4.218 3.097 2.282 1.00 0.00 N ATOM 520 CA SER A 39 -4.823 1.770 2.304 1.00 0.00 C ATOM 521 C SER A 39 -4.447 0.981 1.054 1.00 0.00 C ATOM 522 O SER A 39 -4.344 1.538 -0.039 1.00 0.00 O ATOM 523 CB SER A 39 -6.345 1.883 2.411 1.00 0.00 C ATOM 524 OG SER A 39 -6.891 2.521 1.270 1.00 0.00 O ATOM 0 H SER A 39 -4.845 3.842 1.978 1.00 0.00 H new ATOM 0 HA SER A 39 -4.443 1.238 3.176 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.780 0.889 2.519 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.609 2.445 3.307 1.00 0.00 H new ATOM 0 HG SER A 39 -7.499 1.905 0.810 1.00 0.00 H new ATOM 530 N PHE A 40 -4.243 -0.321 1.223 1.00 0.00 N ATOM 531 CA PHE A 40 -3.877 -1.189 0.110 1.00 0.00 C ATOM 532 C PHE A 40 -4.288 -2.632 0.387 1.00 0.00 C ATOM 533 O PHE A 40 -4.496 -3.021 1.537 1.00 0.00 O ATOM 534 CB PHE A 40 -2.370 -1.117 -0.147 1.00 0.00 C ATOM 535 CG PHE A 40 -1.926 0.187 -0.746 1.00 0.00 C ATOM 536 CD1 PHE A 40 -2.103 0.441 -2.096 1.00 0.00 C ATOM 537 CD2 PHE A 40 -1.332 1.160 0.042 1.00 0.00 C ATOM 538 CE1 PHE A 40 -1.696 1.640 -2.650 1.00 0.00 C ATOM 539 CE2 PHE A 40 -0.923 2.361 -0.506 1.00 0.00 C ATOM 540 CZ PHE A 40 -1.104 2.601 -1.854 1.00 0.00 C ATOM 0 H PHE A 40 -4.325 -0.799 2.121 1.00 0.00 H new ATOM 0 HA PHE A 40 -4.407 -0.843 -0.777 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -1.841 -1.275 0.793 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -2.084 -1.930 -0.814 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.565 -0.307 -2.723 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.187 0.978 1.097 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -1.841 1.825 -3.704 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.462 3.111 0.119 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.783 3.538 -2.285 1.00 0.00 H new ATOM 550 N CYS A 41 -4.404 -3.423 -0.675 1.00 0.00 N ATOM 551 CA CYS A 41 -4.791 -4.822 -0.548 1.00 0.00 C ATOM 552 C CYS A 41 -3.589 -5.688 -0.181 1.00 0.00 C ATOM 553 O CYS A 41 -2.492 -5.180 0.049 1.00 0.00 O ATOM 554 CB CYS A 41 -5.413 -5.321 -1.854 1.00 0.00 C ATOM 555 SG CYS A 41 -4.298 -5.229 -3.291 1.00 0.00 S ATOM 0 H CYS A 41 -4.235 -3.118 -1.634 1.00 0.00 H new ATOM 0 HA CYS A 41 -5.529 -4.898 0.251 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.732 -6.355 -1.720 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.308 -4.736 -2.064 1.00 0.00 H new ATOM 0 HG CYS A 41 -4.890 -4.595 -4.260 1.00 0.00 H new ATOM 560 N SER A 42 -3.805 -6.999 -0.129 1.00 0.00 N ATOM 561 CA SER A 42 -2.741 -7.935 0.214 1.00 0.00 C ATOM 562 C SER A 42 -1.873 -8.240 -1.004 1.00 0.00 C ATOM 563 O SER A 42 -0.928 -9.024 -0.925 1.00 0.00 O ATOM 564 CB SER A 42 -3.334 -9.232 0.769 1.00 0.00 C ATOM 565 OG SER A 42 -2.315 -10.169 1.073 1.00 0.00 O ATOM 0 H SER A 42 -4.707 -7.436 -0.320 1.00 0.00 H new ATOM 0 HA SER A 42 -2.116 -7.473 0.978 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.913 -9.016 1.667 1.00 0.00 H new ATOM 0 HB3 SER A 42 -4.022 -9.662 0.041 1.00 0.00 H new ATOM 0 HG SER A 42 -1.583 -10.077 0.428 1.00 0.00 H new ATOM 571 N ARG A 43 -2.201 -7.613 -2.128 1.00 0.00 N ATOM 572 CA ARG A 43 -1.453 -7.816 -3.363 1.00 0.00 C ATOM 573 C ARG A 43 -0.602 -6.593 -3.691 1.00 0.00 C ATOM 574 O ARG A 43 0.403 -6.694 -4.396 1.00 0.00 O ATOM 575 CB ARG A 43 -2.409 -8.111 -4.521 1.00 0.00 C ATOM 576 CG ARG A 43 -2.933 -9.538 -4.530 1.00 0.00 C ATOM 577 CD ARG A 43 -1.969 -10.480 -5.233 1.00 0.00 C ATOM 578 NE ARG A 43 -2.060 -10.372 -6.687 1.00 0.00 N ATOM 579 CZ ARG A 43 -1.624 -11.308 -7.522 1.00 0.00 C ATOM 580 NH1 ARG A 43 -1.071 -12.417 -7.051 1.00 0.00 N ATOM 581 NH2 ARG A 43 -1.742 -11.136 -8.833 1.00 0.00 N ATOM 0 H ARG A 43 -2.980 -6.960 -2.209 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.791 -8.670 -3.221 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.253 -7.423 -4.468 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.897 -7.915 -5.463 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.091 -9.875 -3.506 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.902 -9.568 -5.029 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.950 -10.258 -4.916 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -2.180 -11.506 -4.932 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.482 -9.532 -7.083 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -0.979 -12.553 -6.044 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.737 -13.134 -7.695 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.168 -10.285 -9.199 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.407 -11.855 -9.474 1.00 0.00 H new ATOM 595 N CYS A 44 -1.010 -5.439 -3.175 1.00 0.00 N ATOM 596 CA CYS A 44 -0.287 -4.196 -3.413 1.00 0.00 C ATOM 597 C CYS A 44 0.607 -3.851 -2.225 1.00 0.00 C ATOM 598 O CYS A 44 1.664 -3.240 -2.387 1.00 0.00 O ATOM 599 CB CYS A 44 -1.268 -3.052 -3.677 1.00 0.00 C ATOM 600 SG CYS A 44 -2.225 -3.233 -5.216 1.00 0.00 S ATOM 0 H CYS A 44 -1.839 -5.339 -2.589 1.00 0.00 H new ATOM 0 HA CYS A 44 0.343 -4.334 -4.292 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.960 -2.980 -2.838 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.714 -2.114 -3.714 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.204 -4.067 -5.023 1.00 0.00 H new ATOM 605 N CYS A 45 0.175 -4.246 -1.033 1.00 0.00 N ATOM 606 CA CYS A 45 0.934 -3.978 0.183 1.00 0.00 C ATOM 607 C CYS A 45 1.809 -5.172 0.551 1.00 0.00 C ATOM 608 O CYS A 45 1.911 -5.542 1.721 1.00 0.00 O ATOM 609 CB CYS A 45 -0.012 -3.647 1.338 1.00 0.00 C ATOM 610 SG CYS A 45 0.828 -3.192 2.873 1.00 0.00 S ATOM 0 H CYS A 45 -0.697 -4.753 -0.882 1.00 0.00 H new ATOM 0 HA CYS A 45 1.581 -3.120 -0.003 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.664 -2.827 1.036 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.652 -4.509 1.528 1.00 0.00 H new ATOM 0 HG CYS A 45 1.766 -4.056 3.127 1.00 0.00 H new ATOM 616 N SER A 46 2.436 -5.772 -0.455 1.00 0.00 N ATOM 617 CA SER A 46 3.298 -6.928 -0.238 1.00 0.00 C ATOM 618 C SER A 46 4.715 -6.650 -0.731 1.00 0.00 C ATOM 619 O SER A 46 5.340 -7.497 -1.369 1.00 0.00 O ATOM 620 CB SER A 46 2.729 -8.156 -0.951 1.00 0.00 C ATOM 621 OG SER A 46 3.076 -9.349 -0.269 1.00 0.00 O ATOM 0 H SER A 46 2.363 -5.477 -1.429 1.00 0.00 H new ATOM 0 HA SER A 46 3.337 -7.125 0.833 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.644 -8.073 -1.015 1.00 0.00 H new ATOM 0 HB3 SER A 46 3.107 -8.195 -1.973 1.00 0.00 H new ATOM 0 HG SER A 46 2.699 -10.119 -0.744 1.00 0.00 H new ATOM 627 N PHE A 47 5.216 -5.457 -0.429 1.00 0.00 N ATOM 628 CA PHE A 47 6.558 -5.065 -0.842 1.00 0.00 C ATOM 629 C PHE A 47 7.388 -4.620 0.359 1.00 0.00 C ATOM 630 O PHE A 47 7.058 -3.641 1.028 1.00 0.00 O ATOM 631 CB PHE A 47 6.489 -3.938 -1.874 1.00 0.00 C ATOM 632 CG PHE A 47 5.917 -4.368 -3.194 1.00 0.00 C ATOM 633 CD1 PHE A 47 6.735 -4.897 -4.179 1.00 0.00 C ATOM 634 CD2 PHE A 47 4.561 -4.244 -3.450 1.00 0.00 C ATOM 635 CE1 PHE A 47 6.211 -5.293 -5.395 1.00 0.00 C ATOM 636 CE2 PHE A 47 4.031 -4.639 -4.665 1.00 0.00 C ATOM 637 CZ PHE A 47 4.858 -5.165 -5.638 1.00 0.00 C ATOM 0 H PHE A 47 4.713 -4.745 0.100 1.00 0.00 H new ATOM 0 HA PHE A 47 7.040 -5.932 -1.294 1.00 0.00 H new ATOM 0 HB2 PHE A 47 5.884 -3.125 -1.472 1.00 0.00 H new ATOM 0 HB3 PHE A 47 7.491 -3.541 -2.034 1.00 0.00 H new ATOM 0 HD1 PHE A 47 7.794 -5.001 -3.995 1.00 0.00 H new ATOM 0 HD2 PHE A 47 3.910 -3.834 -2.692 1.00 0.00 H new ATOM 0 HE1 PHE A 47 6.860 -5.703 -6.155 1.00 0.00 H new ATOM 0 HE2 PHE A 47 2.972 -4.536 -4.852 1.00 0.00 H new ATOM 0 HZ PHE A 47 4.447 -5.476 -6.587 1.00 0.00 H new ATOM 647 N LYS A 48 8.468 -5.347 0.626 1.00 0.00 N ATOM 648 CA LYS A 48 9.347 -5.030 1.745 1.00 0.00 C ATOM 649 C LYS A 48 10.430 -4.042 1.322 1.00 0.00 C ATOM 650 O LYS A 48 11.126 -4.255 0.330 1.00 0.00 O ATOM 651 CB LYS A 48 9.991 -6.305 2.292 1.00 0.00 C ATOM 652 CG LYS A 48 9.001 -7.256 2.942 1.00 0.00 C ATOM 653 CD LYS A 48 9.693 -8.492 3.491 1.00 0.00 C ATOM 654 CE LYS A 48 10.151 -8.283 4.927 1.00 0.00 C ATOM 655 NZ LYS A 48 9.000 -8.143 5.861 1.00 0.00 N ATOM 0 H LYS A 48 8.755 -6.160 0.082 1.00 0.00 H new ATOM 0 HA LYS A 48 8.745 -4.570 2.529 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.499 -6.823 1.479 1.00 0.00 H new ATOM 0 HB3 LYS A 48 10.753 -6.033 3.022 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.478 -6.742 3.749 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.248 -7.553 2.212 1.00 0.00 H new ATOM 0 HD2 LYS A 48 9.012 -9.342 3.445 1.00 0.00 H new ATOM 0 HD3 LYS A 48 10.552 -8.737 2.866 1.00 0.00 H new ATOM 0 HE2 LYS A 48 10.770 -9.125 5.237 1.00 0.00 H new ATOM 0 HE3 LYS A 48 10.775 -7.391 4.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 9.099 -7.262 6.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 8.113 -8.117 5.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 8.982 -8.952 6.514 1.00 0.00 H new ATOM 669 N VAL A 49 10.568 -2.960 2.083 1.00 0.00 N ATOM 670 CA VAL A 49 11.568 -1.941 1.789 1.00 0.00 C ATOM 671 C VAL A 49 12.146 -1.352 3.071 1.00 0.00 C ATOM 672 O VAL A 49 11.490 -1.302 4.111 1.00 0.00 O ATOM 673 CB VAL A 49 10.975 -0.803 0.936 1.00 0.00 C ATOM 674 CG1 VAL A 49 10.369 -1.355 -0.345 1.00 0.00 C ATOM 675 CG2 VAL A 49 9.940 -0.024 1.734 1.00 0.00 C ATOM 0 H VAL A 49 9.999 -2.767 2.908 1.00 0.00 H new ATOM 0 HA VAL A 49 12.363 -2.431 1.227 1.00 0.00 H new ATOM 0 HB VAL A 49 11.779 -0.120 0.663 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.955 -0.536 -0.934 1.00 0.00 H new ATOM 0 HG12 VAL A 49 11.141 -1.864 -0.923 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.576 -2.061 -0.098 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.531 0.776 1.117 1.00 0.00 H new ATOM 0 HG22 VAL A 49 9.136 -0.694 2.039 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.410 0.405 2.619 1.00 0.00 H new ATOM 685 N PRO A 50 13.405 -0.896 2.997 1.00 0.00 N ATOM 686 CA PRO A 50 14.100 -0.301 4.142 1.00 0.00 C ATOM 687 C PRO A 50 13.526 1.058 4.527 1.00 0.00 C ATOM 688 O PRO A 50 13.297 1.912 3.670 1.00 0.00 O ATOM 689 CB PRO A 50 15.540 -0.152 3.644 1.00 0.00 C ATOM 690 CG PRO A 50 15.421 -0.063 2.162 1.00 0.00 C ATOM 691 CD PRO A 50 14.247 -0.924 1.789 1.00 0.00 C ATOM 0 HA PRO A 50 14.006 -0.913 5.039 1.00 0.00 H new ATOM 0 HB2 PRO A 50 16.012 0.739 4.058 1.00 0.00 H new ATOM 0 HB3 PRO A 50 16.152 -1.004 3.942 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.266 0.968 1.844 1.00 0.00 H new ATOM 0 HG3 PRO A 50 16.332 -0.413 1.676 1.00 0.00 H new ATOM 0 HD2 PRO A 50 13.718 -0.529 0.922 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.556 -1.939 1.538 1.00 0.00 H new ATOM 699 N LYS A 51 13.295 1.253 5.821 1.00 0.00 N ATOM 700 CA LYS A 51 12.749 2.509 6.321 1.00 0.00 C ATOM 701 C LYS A 51 13.863 3.512 6.605 1.00 0.00 C ATOM 702 O LYS A 51 13.825 4.228 7.605 1.00 0.00 O ATOM 703 CB LYS A 51 11.932 2.264 7.591 1.00 0.00 C ATOM 704 CG LYS A 51 12.694 1.509 8.668 1.00 0.00 C ATOM 705 CD LYS A 51 12.062 1.701 10.036 1.00 0.00 C ATOM 706 CE LYS A 51 10.852 0.799 10.224 1.00 0.00 C ATOM 707 NZ LYS A 51 10.426 0.731 11.649 1.00 0.00 N ATOM 0 H LYS A 51 13.478 0.556 6.543 1.00 0.00 H new ATOM 0 HA LYS A 51 12.098 2.925 5.552 1.00 0.00 H new ATOM 0 HB2 LYS A 51 11.605 3.223 7.993 1.00 0.00 H new ATOM 0 HB3 LYS A 51 11.034 1.704 7.333 1.00 0.00 H new ATOM 0 HG2 LYS A 51 12.717 0.447 8.422 1.00 0.00 H new ATOM 0 HG3 LYS A 51 13.728 1.853 8.692 1.00 0.00 H new ATOM 0 HD2 LYS A 51 12.799 1.489 10.811 1.00 0.00 H new ATOM 0 HD3 LYS A 51 11.763 2.742 10.157 1.00 0.00 H new ATOM 0 HE2 LYS A 51 10.026 1.168 9.616 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.088 -0.204 9.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 9.599 0.106 11.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 11.205 0.355 12.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 10.176 1.684 11.983 1.00 0.00 H new ATOM 896 N THR A 65 13.053 -3.620 7.931 1.00 0.00 N ATOM 897 CA THR A 65 12.233 -3.932 6.766 1.00 0.00 C ATOM 898 C THR A 65 10.756 -3.688 7.052 1.00 0.00 C ATOM 899 O THR A 65 10.182 -4.286 7.962 1.00 0.00 O ATOM 900 CB THR A 65 12.423 -5.395 6.321 1.00 0.00 C ATOM 901 OG1 THR A 65 12.024 -6.282 7.372 1.00 0.00 O ATOM 902 CG2 THR A 65 13.873 -5.663 5.948 1.00 0.00 C ATOM 0 HA THR A 65 12.559 -3.270 5.964 1.00 0.00 H new ATOM 0 HB THR A 65 11.801 -5.569 5.443 1.00 0.00 H new ATOM 0 HG1 THR A 65 11.281 -5.884 7.871 1.00 0.00 H new ATOM 0 HG21 THR A 65 13.983 -6.702 5.637 1.00 0.00 H new ATOM 0 HG22 THR A 65 14.165 -5.006 5.129 1.00 0.00 H new ATOM 0 HG23 THR A 65 14.512 -5.473 6.811 1.00 0.00 H new ATOM 910 N VAL A 66 10.145 -2.805 6.269 1.00 0.00 N ATOM 911 CA VAL A 66 8.733 -2.483 6.437 1.00 0.00 C ATOM 912 C VAL A 66 7.941 -2.807 5.176 1.00 0.00 C ATOM 913 O VAL A 66 8.516 -3.049 4.114 1.00 0.00 O ATOM 914 CB VAL A 66 8.534 -0.996 6.787 1.00 0.00 C ATOM 915 CG1 VAL A 66 9.330 -0.629 8.030 1.00 0.00 C ATOM 916 CG2 VAL A 66 8.929 -0.115 5.611 1.00 0.00 C ATOM 0 H VAL A 66 10.606 -2.300 5.512 1.00 0.00 H new ATOM 0 HA VAL A 66 8.365 -3.095 7.261 1.00 0.00 H new ATOM 0 HB VAL A 66 7.478 -0.828 6.999 1.00 0.00 H new ATOM 0 HG11 VAL A 66 9.177 0.425 8.262 1.00 0.00 H new ATOM 0 HG12 VAL A 66 8.995 -1.238 8.870 1.00 0.00 H new ATOM 0 HG13 VAL A 66 10.390 -0.811 7.850 1.00 0.00 H new ATOM 0 HG21 VAL A 66 8.782 0.932 5.875 1.00 0.00 H new ATOM 0 HG22 VAL A 66 9.978 -0.284 5.366 1.00 0.00 H new ATOM 0 HG23 VAL A 66 8.311 -0.361 4.748 1.00 0.00 H new ATOM 926 N PHE A 67 6.618 -2.810 5.298 1.00 0.00 N ATOM 927 CA PHE A 67 5.746 -3.105 4.167 1.00 0.00 C ATOM 928 C PHE A 67 5.177 -1.821 3.570 1.00 0.00 C ATOM 929 O PHE A 67 4.644 -0.973 4.286 1.00 0.00 O ATOM 930 CB PHE A 67 4.605 -4.027 4.603 1.00 0.00 C ATOM 931 CG PHE A 67 5.054 -5.423 4.927 1.00 0.00 C ATOM 932 CD1 PHE A 67 5.710 -6.192 3.979 1.00 0.00 C ATOM 933 CD2 PHE A 67 4.821 -5.966 6.180 1.00 0.00 C ATOM 934 CE1 PHE A 67 6.123 -7.477 4.275 1.00 0.00 C ATOM 935 CE2 PHE A 67 5.232 -7.251 6.482 1.00 0.00 C ATOM 936 CZ PHE A 67 5.885 -8.007 5.528 1.00 0.00 C ATOM 0 H PHE A 67 6.126 -2.611 6.169 1.00 0.00 H new ATOM 0 HA PHE A 67 6.340 -3.608 3.404 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.116 -3.599 5.478 1.00 0.00 H new ATOM 0 HB3 PHE A 67 3.859 -4.069 3.810 1.00 0.00 H new ATOM 0 HD1 PHE A 67 5.901 -5.782 2.998 1.00 0.00 H new ATOM 0 HD2 PHE A 67 4.312 -5.378 6.930 1.00 0.00 H new ATOM 0 HE1 PHE A 67 6.632 -8.067 3.527 1.00 0.00 H new ATOM 0 HE2 PHE A 67 5.043 -7.663 7.462 1.00 0.00 H new ATOM 0 HZ PHE A 67 6.209 -9.011 5.761 1.00 0.00 H new ATOM 946 N VAL A 68 5.295 -1.685 2.253 1.00 0.00 N ATOM 947 CA VAL A 68 4.792 -0.506 1.558 1.00 0.00 C ATOM 948 C VAL A 68 3.915 -0.898 0.374 1.00 0.00 C ATOM 949 O VAL A 68 3.720 -2.082 0.097 1.00 0.00 O ATOM 950 CB VAL A 68 5.945 0.384 1.056 1.00 0.00 C ATOM 951 CG1 VAL A 68 6.848 0.789 2.211 1.00 0.00 C ATOM 952 CG2 VAL A 68 6.739 -0.333 -0.025 1.00 0.00 C ATOM 0 H VAL A 68 5.735 -2.377 1.646 1.00 0.00 H new ATOM 0 HA VAL A 68 4.196 0.055 2.278 1.00 0.00 H new ATOM 0 HB VAL A 68 5.520 1.290 0.623 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.657 1.417 1.838 1.00 0.00 H new ATOM 0 HG12 VAL A 68 6.268 1.344 2.949 1.00 0.00 H new ATOM 0 HG13 VAL A 68 7.267 -0.104 2.676 1.00 0.00 H new ATOM 0 HG21 VAL A 68 7.549 0.310 -0.368 1.00 0.00 H new ATOM 0 HG22 VAL A 68 7.155 -1.256 0.380 1.00 0.00 H new ATOM 0 HG23 VAL A 68 6.083 -0.568 -0.863 1.00 0.00 H new ATOM 962 N CYS A 69 3.389 0.104 -0.322 1.00 0.00 N ATOM 963 CA CYS A 69 2.532 -0.135 -1.478 1.00 0.00 C ATOM 964 C CYS A 69 3.330 -0.042 -2.775 1.00 0.00 C ATOM 965 O CYS A 69 4.219 0.798 -2.910 1.00 0.00 O ATOM 966 CB CYS A 69 1.380 0.873 -1.501 1.00 0.00 C ATOM 967 SG CYS A 69 1.879 2.562 -1.966 1.00 0.00 S ATOM 0 H CYS A 69 3.541 1.089 -0.106 1.00 0.00 H new ATOM 0 HA CYS A 69 2.124 -1.142 -1.395 1.00 0.00 H new ATOM 0 HB2 CYS A 69 0.620 0.524 -2.201 1.00 0.00 H new ATOM 0 HB3 CYS A 69 0.916 0.901 -0.515 1.00 0.00 H new ATOM 0 HG CYS A 69 0.856 3.358 -1.871 1.00 0.00 H new ATOM 972 N ALA A 70 3.005 -0.912 -3.726 1.00 0.00 N ATOM 973 CA ALA A 70 3.690 -0.927 -5.013 1.00 0.00 C ATOM 974 C ALA A 70 4.079 0.483 -5.445 1.00 0.00 C ATOM 975 O ALA A 70 5.254 0.771 -5.671 1.00 0.00 O ATOM 976 CB ALA A 70 2.812 -1.582 -6.070 1.00 0.00 C ATOM 0 H ALA A 70 2.272 -1.615 -3.630 1.00 0.00 H new ATOM 0 HA ALA A 70 4.605 -1.510 -4.903 1.00 0.00 H new ATOM 0 HB1 ALA A 70 3.336 -1.587 -7.026 1.00 0.00 H new ATOM 0 HB2 ALA A 70 2.589 -2.607 -5.774 1.00 0.00 H new ATOM 0 HB3 ALA A 70 1.882 -1.022 -6.168 1.00 0.00 H new ATOM 982 N SER A 71 3.084 1.357 -5.558 1.00 0.00 N ATOM 983 CA SER A 71 3.323 2.737 -5.967 1.00 0.00 C ATOM 984 C SER A 71 4.576 3.293 -5.298 1.00 0.00 C ATOM 985 O SER A 71 5.385 3.969 -5.934 1.00 0.00 O ATOM 986 CB SER A 71 2.115 3.610 -5.620 1.00 0.00 C ATOM 987 OG SER A 71 2.042 4.741 -6.470 1.00 0.00 O ATOM 0 H SER A 71 2.106 1.135 -5.372 1.00 0.00 H new ATOM 0 HA SER A 71 3.473 2.749 -7.047 1.00 0.00 H new ATOM 0 HB2 SER A 71 1.201 3.024 -5.711 1.00 0.00 H new ATOM 0 HB3 SER A 71 2.184 3.935 -4.582 1.00 0.00 H new ATOM 0 HG SER A 71 1.261 5.281 -6.229 1.00 0.00 H new ATOM 993 N CYS A 72 4.729 3.004 -4.010 1.00 0.00 N ATOM 994 CA CYS A 72 5.883 3.475 -3.253 1.00 0.00 C ATOM 995 C CYS A 72 7.098 2.586 -3.504 1.00 0.00 C ATOM 996 O CYS A 72 8.106 3.035 -4.048 1.00 0.00 O ATOM 997 CB CYS A 72 5.560 3.504 -1.758 1.00 0.00 C ATOM 998 SG CYS A 72 4.334 4.767 -1.287 1.00 0.00 S ATOM 0 H CYS A 72 4.069 2.446 -3.469 1.00 0.00 H new ATOM 0 HA CYS A 72 6.118 4.485 -3.588 1.00 0.00 H new ATOM 0 HB2 CYS A 72 5.190 2.524 -1.458 1.00 0.00 H new ATOM 0 HB3 CYS A 72 6.480 3.681 -1.202 1.00 0.00 H new ATOM 0 HG CYS A 72 3.136 4.279 -1.419 1.00 0.00 H new ATOM 1003 N ASN A 73 6.993 1.323 -3.104 1.00 0.00 N ATOM 1004 CA ASN A 73 8.084 0.371 -3.286 1.00 0.00 C ATOM 1005 C ASN A 73 8.845 0.656 -4.577 1.00 0.00 C ATOM 1006 O ASN A 73 10.062 0.490 -4.640 1.00 0.00 O ATOM 1007 CB ASN A 73 7.541 -1.059 -3.304 1.00 0.00 C ATOM 1008 CG ASN A 73 8.589 -2.069 -3.732 1.00 0.00 C ATOM 1009 OD1 ASN A 73 9.467 -2.437 -2.951 1.00 0.00 O ATOM 1010 ND2 ASN A 73 8.500 -2.522 -4.977 1.00 0.00 N ATOM 0 H ASN A 73 6.165 0.935 -2.652 1.00 0.00 H new ATOM 0 HA ASN A 73 8.773 0.480 -2.449 1.00 0.00 H new ATOM 0 HB2 ASN A 73 7.174 -1.318 -2.311 1.00 0.00 H new ATOM 0 HB3 ASN A 73 6.689 -1.113 -3.982 1.00 0.00 H new ATOM 0 HD21 ASN A 73 9.176 -3.203 -5.321 1.00 0.00 H new ATOM 0 HD22 ASN A 73 7.755 -2.189 -5.589 1.00 0.00 H new ATOM 1017 N GLN A 74 8.118 1.084 -5.604 1.00 0.00 N ATOM 1018 CA GLN A 74 8.724 1.392 -6.894 1.00 0.00 C ATOM 1019 C GLN A 74 9.509 2.698 -6.829 1.00 0.00 C ATOM 1020 O GLN A 74 10.652 2.771 -7.281 1.00 0.00 O ATOM 1021 CB GLN A 74 7.650 1.482 -7.978 1.00 0.00 C ATOM 1022 CG GLN A 74 7.132 0.128 -8.436 1.00 0.00 C ATOM 1023 CD GLN A 74 6.537 0.172 -9.830 1.00 0.00 C ATOM 1024 OE1 GLN A 74 6.881 1.035 -10.637 1.00 0.00 O ATOM 1025 NE2 GLN A 74 5.638 -0.762 -10.120 1.00 0.00 N ATOM 0 H GLN A 74 7.108 1.225 -5.568 1.00 0.00 H new ATOM 0 HA GLN A 74 9.415 0.586 -7.144 1.00 0.00 H new ATOM 0 HB2 GLN A 74 6.815 2.073 -7.602 1.00 0.00 H new ATOM 0 HB3 GLN A 74 8.057 2.016 -8.837 1.00 0.00 H new ATOM 0 HG2 GLN A 74 7.948 -0.595 -8.416 1.00 0.00 H new ATOM 0 HG3 GLN A 74 6.377 -0.224 -7.734 1.00 0.00 H new ATOM 0 HE21 GLN A 74 5.382 -1.459 -9.420 1.00 0.00 H new ATOM 0 HE22 GLN A 74 5.203 -0.783 -11.043 1.00 0.00 H new ATOM 1034 N THR A 75 8.889 3.728 -6.263 1.00 0.00 N ATOM 1035 CA THR A 75 9.528 5.032 -6.140 1.00 0.00 C ATOM 1036 C THR A 75 10.734 4.967 -5.210 1.00 0.00 C ATOM 1037 O THR A 75 11.780 5.556 -5.491 1.00 0.00 O ATOM 1038 CB THR A 75 8.544 6.093 -5.612 1.00 0.00 C ATOM 1039 OG1 THR A 75 7.458 6.255 -6.532 1.00 0.00 O ATOM 1040 CG2 THR A 75 9.245 7.427 -5.407 1.00 0.00 C ATOM 0 H THR A 75 7.944 3.684 -5.882 1.00 0.00 H new ATOM 0 HA THR A 75 9.857 5.318 -7.139 1.00 0.00 H new ATOM 0 HB THR A 75 8.158 5.752 -4.651 1.00 0.00 H new ATOM 0 HG1 THR A 75 6.790 5.555 -6.376 1.00 0.00 H new ATOM 0 HG21 THR A 75 8.530 8.160 -5.034 1.00 0.00 H new ATOM 0 HG22 THR A 75 10.052 7.307 -4.684 1.00 0.00 H new ATOM 0 HG23 THR A 75 9.656 7.772 -6.356 1.00 0.00 H new ATOM 1048 N LEU A 76 10.584 4.249 -4.103 1.00 0.00 N ATOM 1049 CA LEU A 76 11.663 4.106 -3.131 1.00 0.00 C ATOM 1050 C LEU A 76 12.865 3.400 -3.751 1.00 0.00 C ATOM 1051 O LEU A 76 13.999 3.861 -3.628 1.00 0.00 O ATOM 1052 CB LEU A 76 11.175 3.328 -1.908 1.00 0.00 C ATOM 1053 CG LEU A 76 10.023 3.960 -1.126 1.00 0.00 C ATOM 1054 CD1 LEU A 76 9.491 2.991 -0.083 1.00 0.00 C ATOM 1055 CD2 LEU A 76 10.474 5.258 -0.470 1.00 0.00 C ATOM 0 H LEU A 76 9.726 3.756 -3.856 1.00 0.00 H new ATOM 0 HA LEU A 76 11.972 5.104 -2.819 1.00 0.00 H new ATOM 0 HB2 LEU A 76 10.865 2.335 -2.234 1.00 0.00 H new ATOM 0 HB3 LEU A 76 12.017 3.192 -1.229 1.00 0.00 H new ATOM 0 HG LEU A 76 9.217 4.189 -1.824 1.00 0.00 H new ATOM 0 HD11 LEU A 76 8.672 3.458 0.463 1.00 0.00 H new ATOM 0 HD12 LEU A 76 9.130 2.088 -0.576 1.00 0.00 H new ATOM 0 HD13 LEU A 76 10.289 2.731 0.612 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.642 5.695 0.082 1.00 0.00 H new ATOM 0 HD22 LEU A 76 11.297 5.053 0.215 1.00 0.00 H new ATOM 0 HD23 LEU A 76 10.807 5.957 -1.237 1.00 0.00 H new