USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=22 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 151:sc= 0.71 USER MOD Set 1.2: A 35 ASN : amide:sc= 0.498 K(o=-5.3,f=-6.8) USER MOD Set 1.3: A 36 CYS SG : rot -60:sc= -2.07 USER MOD Set 1.4: A 38 ASN :FLIP amide:sc= -2.36 F(o=-6.6,f=-5.3) USER MOD Set 1.5: A 69 CYS SG : rot -164:sc= -2.12! USER MOD Set 1.6: A 72 CYS SG : rot 86:sc= 0.00755 USER MOD Set 2.1: A 16 ASN :FLIP amide:sc= 0.466 F(o=-1.2,f=1.1) USER MOD Set 2.2: A 23 THR OG1 : rot -71:sc= 0.628 USER MOD Set 3.1: A 17 CYS SG : rot 161:sc= -0.206 USER MOD Set 3.2: A 20 CYS SG : rot -43:sc= 1.29 USER MOD Set 3.3: A 41 CYS SG : rot -128:sc= 1.61 USER MOD Set 3.4: A 44 CYS SG : rot 83:sc= 0.127 USER MOD Single : A 18 THR OG1 : rot 80:sc= 0.684 USER MOD Single : A 21 SER OG : rot -57:sc= 0.0842 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -35:sc= -0.0992 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 CYS SG : rot -56:sc= -0.339 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 THR OG1 : rot 33:sc= 0.231 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 73 ASN : amide:sc= -6.11! C(o=-6.1!,f=-8!) USER MOD Single : A 74 GLN : amide:sc= -0.0115 K(o=-0.011,f=-1.2) USER MOD Single : A 75 THR OG1 : rot 79:sc= 0.283 USER MOD ----------------------------------------------------------------- ATOM 194 N ASN A 16 -11.622 1.418 -0.868 1.00 0.00 N ATOM 195 CA ASN A 16 -10.974 0.484 -1.781 1.00 0.00 C ATOM 196 C ASN A 16 -9.467 0.721 -1.822 1.00 0.00 C ATOM 197 O ASN A 16 -8.973 1.734 -1.328 1.00 0.00 O ATOM 198 CB ASN A 16 -11.562 0.623 -3.187 1.00 0.00 C ATOM 199 CG ASN A 16 -13.024 1.023 -3.165 1.00 0.00 C ATOM 200 OD1 ASN A 16 -13.828 0.287 -2.408 1.00 0.00 O flip ATOM 201 ND2 ASN A 16 -13.426 1.984 -3.822 1.00 0.00 N flip ATOM 0 HA ASN A 16 -11.155 -0.527 -1.417 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.993 1.367 -3.744 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.455 -0.323 -3.718 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.772 2.522 -4.391 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -14.413 2.242 -3.797 1.00 0.00 H new ATOM 208 N CYS A 17 -8.742 -0.221 -2.416 1.00 0.00 N ATOM 209 CA CYS A 17 -7.292 -0.117 -2.523 1.00 0.00 C ATOM 210 C CYS A 17 -6.893 1.108 -3.341 1.00 0.00 C ATOM 211 O CYS A 17 -7.561 1.464 -4.313 1.00 0.00 O ATOM 212 CB CYS A 17 -6.714 -1.381 -3.163 1.00 0.00 C ATOM 213 SG CYS A 17 -4.896 -1.396 -3.270 1.00 0.00 S ATOM 0 H CYS A 17 -9.136 -1.066 -2.831 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.886 -0.009 -1.517 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.041 -2.248 -2.589 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.127 -1.489 -4.166 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.481 -2.616 -3.441 1.00 0.00 H new ATOM 218 N THR A 18 -5.799 1.749 -2.942 1.00 0.00 N ATOM 219 CA THR A 18 -5.312 2.934 -3.637 1.00 0.00 C ATOM 220 C THR A 18 -4.282 2.564 -4.698 1.00 0.00 C ATOM 221 O THR A 18 -3.514 3.411 -5.154 1.00 0.00 O ATOM 222 CB THR A 18 -4.682 3.941 -2.656 1.00 0.00 C ATOM 223 OG1 THR A 18 -5.382 3.911 -1.407 1.00 0.00 O ATOM 224 CG2 THR A 18 -4.719 5.350 -3.229 1.00 0.00 C ATOM 0 H THR A 18 -5.234 1.467 -2.141 1.00 0.00 H new ATOM 0 HA THR A 18 -6.175 3.396 -4.117 1.00 0.00 H new ATOM 0 HB THR A 18 -3.642 3.657 -2.497 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.074 3.146 -0.878 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.269 6.044 -2.519 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.162 5.377 -4.165 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.753 5.641 -3.414 1.00 0.00 H new ATOM 232 N GLY A 19 -4.271 1.293 -5.088 1.00 0.00 N ATOM 233 CA GLY A 19 -3.331 0.834 -6.094 1.00 0.00 C ATOM 234 C GLY A 19 -4.015 0.132 -7.250 1.00 0.00 C ATOM 235 O GLY A 19 -3.748 0.431 -8.414 1.00 0.00 O ATOM 0 H GLY A 19 -4.896 0.573 -4.725 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.765 1.685 -6.473 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.614 0.154 -5.633 1.00 0.00 H new ATOM 239 N CYS A 20 -4.900 -0.806 -6.929 1.00 0.00 N ATOM 240 CA CYS A 20 -5.624 -1.556 -7.949 1.00 0.00 C ATOM 241 C CYS A 20 -7.103 -1.177 -7.955 1.00 0.00 C ATOM 242 O CYS A 20 -7.817 -1.438 -8.924 1.00 0.00 O ATOM 243 CB CYS A 20 -5.472 -3.059 -7.711 1.00 0.00 C ATOM 244 SG CYS A 20 -5.879 -3.588 -6.016 1.00 0.00 S ATOM 0 H CYS A 20 -5.133 -1.065 -5.970 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.198 -1.305 -8.920 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.114 -3.594 -8.411 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.445 -3.349 -7.934 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.365 -2.750 -5.165 1.00 0.00 H new ATOM 249 N SER A 21 -7.555 -0.561 -6.868 1.00 0.00 N ATOM 250 CA SER A 21 -8.948 -0.150 -6.746 1.00 0.00 C ATOM 251 C SER A 21 -9.857 -1.360 -6.552 1.00 0.00 C ATOM 252 O SER A 21 -10.931 -1.445 -7.148 1.00 0.00 O ATOM 253 CB SER A 21 -9.381 0.634 -7.986 1.00 0.00 C ATOM 254 OG SER A 21 -10.571 1.363 -7.740 1.00 0.00 O ATOM 0 H SER A 21 -6.976 -0.335 -6.059 1.00 0.00 H new ATOM 0 HA SER A 21 -9.036 0.492 -5.870 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.586 1.319 -8.283 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.537 -0.053 -8.818 1.00 0.00 H new ATOM 0 HG SER A 21 -11.277 0.748 -7.451 1.00 0.00 H new ATOM 260 N ALA A 22 -9.418 -2.294 -5.715 1.00 0.00 N ATOM 261 CA ALA A 22 -10.191 -3.499 -5.441 1.00 0.00 C ATOM 262 C ALA A 22 -10.804 -3.451 -4.046 1.00 0.00 C ATOM 263 O ALA A 22 -10.102 -3.577 -3.042 1.00 0.00 O ATOM 264 CB ALA A 22 -9.315 -4.734 -5.593 1.00 0.00 C ATOM 0 H ALA A 22 -8.531 -2.239 -5.215 1.00 0.00 H new ATOM 0 HA ALA A 22 -11.004 -3.553 -6.165 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.905 -5.627 -5.385 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.929 -4.783 -6.611 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.483 -4.678 -4.891 1.00 0.00 H new ATOM 270 N THR A 23 -12.120 -3.268 -3.988 1.00 0.00 N ATOM 271 CA THR A 23 -12.828 -3.202 -2.716 1.00 0.00 C ATOM 272 C THR A 23 -12.550 -4.437 -1.868 1.00 0.00 C ATOM 273 O THR A 23 -12.383 -5.538 -2.392 1.00 0.00 O ATOM 274 CB THR A 23 -14.348 -3.068 -2.926 1.00 0.00 C ATOM 275 OG1 THR A 23 -14.620 -2.076 -3.922 1.00 0.00 O ATOM 276 CG2 THR A 23 -15.042 -2.692 -1.625 1.00 0.00 C ATOM 0 H THR A 23 -12.717 -3.163 -4.808 1.00 0.00 H new ATOM 0 HA THR A 23 -12.461 -2.317 -2.195 1.00 0.00 H new ATOM 0 HB THR A 23 -14.733 -4.031 -3.260 1.00 0.00 H new ATOM 0 HG1 THR A 23 -14.419 -1.187 -3.562 1.00 0.00 H new ATOM 0 HG21 THR A 23 -16.115 -2.603 -1.797 1.00 0.00 H new ATOM 0 HG22 THR A 23 -14.857 -3.464 -0.878 1.00 0.00 H new ATOM 0 HG23 THR A 23 -14.652 -1.739 -1.267 1.00 0.00 H new ATOM 394 N ARG A 30 -7.748 -4.942 4.810 1.00 0.00 N ATOM 395 CA ARG A 30 -7.351 -3.544 4.686 1.00 0.00 C ATOM 396 C ARG A 30 -5.966 -3.318 5.285 1.00 0.00 C ATOM 397 O ARG A 30 -5.822 -3.153 6.497 1.00 0.00 O ATOM 398 CB ARG A 30 -8.372 -2.639 5.377 1.00 0.00 C ATOM 399 CG ARG A 30 -8.498 -1.265 4.738 1.00 0.00 C ATOM 400 CD ARG A 30 -9.594 -1.239 3.685 1.00 0.00 C ATOM 401 NE ARG A 30 -10.849 -1.791 4.187 1.00 0.00 N ATOM 402 CZ ARG A 30 -11.735 -1.088 4.884 1.00 0.00 C ATOM 403 NH1 ARG A 30 -11.504 0.188 5.159 1.00 0.00 N ATOM 404 NH2 ARG A 30 -12.854 -1.661 5.307 1.00 0.00 N ATOM 0 HA ARG A 30 -7.314 -3.295 3.626 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.346 -3.128 5.363 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.090 -2.520 6.423 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.713 -0.523 5.507 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.548 -0.986 4.283 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.756 -0.213 3.355 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.272 -1.807 2.812 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.057 -2.770 3.992 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.645 0.632 4.835 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.186 0.726 5.694 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -13.035 -2.643 5.097 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.533 -1.120 5.842 1.00 0.00 H new ATOM 418 N ARG A 31 -4.950 -3.312 4.428 1.00 0.00 N ATOM 419 CA ARG A 31 -3.577 -3.108 4.873 1.00 0.00 C ATOM 420 C ARG A 31 -3.180 -1.639 4.757 1.00 0.00 C ATOM 421 O ARG A 31 -3.667 -0.921 3.884 1.00 0.00 O ATOM 422 CB ARG A 31 -2.618 -3.972 4.052 1.00 0.00 C ATOM 423 CG ARG A 31 -2.365 -5.343 4.656 1.00 0.00 C ATOM 424 CD ARG A 31 -1.741 -6.291 3.644 1.00 0.00 C ATOM 425 NE ARG A 31 -1.149 -7.463 4.284 1.00 0.00 N ATOM 426 CZ ARG A 31 -1.862 -8.430 4.850 1.00 0.00 C ATOM 427 NH1 ARG A 31 -3.186 -8.365 4.855 1.00 0.00 N ATOM 428 NH2 ARG A 31 -1.250 -9.465 5.412 1.00 0.00 N ATOM 0 H ARG A 31 -5.052 -3.446 3.422 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.514 -3.402 5.921 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.023 -4.096 3.048 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.668 -3.448 3.950 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.707 -5.246 5.519 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.304 -5.762 5.017 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.501 -6.612 2.932 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.975 -5.762 3.076 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.132 -7.543 4.297 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.659 -7.571 4.424 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.731 -9.109 5.290 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.231 -9.518 5.409 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.798 -10.207 5.847 1.00 0.00 H new ATOM 442 N SER A 32 -2.294 -1.198 5.645 1.00 0.00 N ATOM 443 CA SER A 32 -1.836 0.186 5.645 1.00 0.00 C ATOM 444 C SER A 32 -0.358 0.269 5.277 1.00 0.00 C ATOM 445 O SER A 32 0.477 -0.432 5.850 1.00 0.00 O ATOM 446 CB SER A 32 -2.068 0.822 7.017 1.00 0.00 C ATOM 447 OG SER A 32 -3.417 0.675 7.425 1.00 0.00 O ATOM 0 H SER A 32 -1.879 -1.779 6.373 1.00 0.00 H new ATOM 0 HA SER A 32 -2.410 0.733 4.897 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.410 0.359 7.752 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.809 1.880 6.979 1.00 0.00 H new ATOM 0 HG SER A 32 -3.539 1.088 8.305 1.00 0.00 H new ATOM 453 N CYS A 33 -0.041 1.131 4.316 1.00 0.00 N ATOM 454 CA CYS A 33 1.336 1.307 3.870 1.00 0.00 C ATOM 455 C CYS A 33 2.219 1.803 5.011 1.00 0.00 C ATOM 456 O CYS A 33 1.722 2.259 6.041 1.00 0.00 O ATOM 457 CB CYS A 33 1.393 2.293 2.701 1.00 0.00 C ATOM 458 SG CYS A 33 3.010 2.363 1.866 1.00 0.00 S ATOM 0 H CYS A 33 -0.719 1.719 3.831 1.00 0.00 H new ATOM 0 HA CYS A 33 1.711 0.338 3.539 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.631 2.019 1.971 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.141 3.289 3.067 1.00 0.00 H new ATOM 0 HG CYS A 33 2.840 2.685 0.618 1.00 0.00 H new ATOM 463 N SER A 34 3.531 1.710 4.820 1.00 0.00 N ATOM 464 CA SER A 34 4.484 2.145 5.835 1.00 0.00 C ATOM 465 C SER A 34 5.074 3.506 5.477 1.00 0.00 C ATOM 466 O SER A 34 5.411 4.298 6.356 1.00 0.00 O ATOM 467 CB SER A 34 5.605 1.115 5.987 1.00 0.00 C ATOM 468 OG SER A 34 6.217 1.212 7.262 1.00 0.00 O ATOM 0 H SER A 34 3.958 1.337 3.972 1.00 0.00 H new ATOM 0 HA SER A 34 3.953 2.236 6.782 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.202 0.112 5.849 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.352 1.269 5.209 1.00 0.00 H new ATOM 0 HG SER A 34 6.245 2.151 7.541 1.00 0.00 H new ATOM 474 N ASN A 35 5.195 3.769 4.180 1.00 0.00 N ATOM 475 CA ASN A 35 5.745 5.033 3.705 1.00 0.00 C ATOM 476 C ASN A 35 4.651 6.089 3.580 1.00 0.00 C ATOM 477 O ASN A 35 4.555 7.000 4.403 1.00 0.00 O ATOM 478 CB ASN A 35 6.437 4.837 2.354 1.00 0.00 C ATOM 479 CG ASN A 35 6.920 6.144 1.756 1.00 0.00 C ATOM 480 OD1 ASN A 35 7.570 6.945 2.429 1.00 0.00 O ATOM 481 ND2 ASN A 35 6.602 6.367 0.486 1.00 0.00 N ATOM 0 H ASN A 35 4.920 3.124 3.439 1.00 0.00 H new ATOM 0 HA ASN A 35 6.478 5.379 4.434 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.284 4.162 2.477 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.746 4.357 1.661 1.00 0.00 H new ATOM 0 HD21 ASN A 35 6.898 7.230 0.030 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.062 5.675 -0.034 1.00 0.00 H new ATOM 488 N CYS A 36 3.828 5.960 2.544 1.00 0.00 N ATOM 489 CA CYS A 36 2.740 6.902 2.310 1.00 0.00 C ATOM 490 C CYS A 36 1.707 6.829 3.430 1.00 0.00 C ATOM 491 O CYS A 36 1.102 7.835 3.797 1.00 0.00 O ATOM 492 CB CYS A 36 2.071 6.616 0.964 1.00 0.00 C ATOM 493 SG CYS A 36 1.056 5.104 0.945 1.00 0.00 S ATOM 0 H CYS A 36 3.894 5.212 1.853 1.00 0.00 H new ATOM 0 HA CYS A 36 3.160 7.908 2.293 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.443 7.465 0.694 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.842 6.533 0.198 1.00 0.00 H new ATOM 0 HG CYS A 36 1.802 4.077 1.225 1.00 0.00 H new ATOM 498 N GLY A 37 1.510 5.630 3.969 1.00 0.00 N ATOM 499 CA GLY A 37 0.549 5.447 5.041 1.00 0.00 C ATOM 500 C GLY A 37 -0.882 5.429 4.541 1.00 0.00 C ATOM 501 O GLY A 37 -1.780 5.959 5.193 1.00 0.00 O ATOM 0 H GLY A 37 1.999 4.782 3.682 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.761 4.512 5.559 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.666 6.249 5.770 1.00 0.00 H new ATOM 505 N ASN A 38 -1.093 4.818 3.380 1.00 0.00 N ATOM 506 CA ASN A 38 -2.425 4.734 2.792 1.00 0.00 C ATOM 507 C ASN A 38 -2.967 3.310 2.870 1.00 0.00 C ATOM 508 O ASN A 38 -2.306 2.412 3.392 1.00 0.00 O ATOM 509 CB ASN A 38 -2.392 5.200 1.335 1.00 0.00 C ATOM 510 CG ASN A 38 -1.748 6.564 1.178 1.00 0.00 C ATOM 511 OD1 ASN A 38 -1.210 6.832 -0.006 1.00 0.00 O flip ATOM 512 ND2 ASN A 38 -1.733 7.367 2.112 1.00 0.00 N flip ATOM 0 H ASN A 38 -0.359 4.374 2.828 1.00 0.00 H new ATOM 0 HA ASN A 38 -3.087 5.387 3.361 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.845 4.472 0.736 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -3.409 5.234 0.944 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -2.159 7.119 3.005 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -1.295 8.280 1.992 1.00 0.00 H new ATOM 519 N SER A 39 -4.172 3.112 2.347 1.00 0.00 N ATOM 520 CA SER A 39 -4.804 1.798 2.360 1.00 0.00 C ATOM 521 C SER A 39 -4.455 1.014 1.098 1.00 0.00 C ATOM 522 O SER A 39 -4.330 1.585 0.014 1.00 0.00 O ATOM 523 CB SER A 39 -6.323 1.940 2.482 1.00 0.00 C ATOM 524 OG SER A 39 -6.672 2.734 3.602 1.00 0.00 O ATOM 0 H SER A 39 -4.731 3.844 1.909 1.00 0.00 H new ATOM 0 HA SER A 39 -4.427 1.250 3.223 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.723 2.391 1.574 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.777 0.954 2.576 1.00 0.00 H new ATOM 0 HG SER A 39 -7.647 2.811 3.657 1.00 0.00 H new ATOM 530 N PHE A 40 -4.299 -0.297 1.247 1.00 0.00 N ATOM 531 CA PHE A 40 -3.963 -1.160 0.121 1.00 0.00 C ATOM 532 C PHE A 40 -4.357 -2.606 0.408 1.00 0.00 C ATOM 533 O PHE A 40 -4.596 -2.981 1.556 1.00 0.00 O ATOM 534 CB PHE A 40 -2.465 -1.078 -0.183 1.00 0.00 C ATOM 535 CG PHE A 40 -2.027 0.271 -0.677 1.00 0.00 C ATOM 536 CD1 PHE A 40 -2.268 0.656 -1.985 1.00 0.00 C ATOM 537 CD2 PHE A 40 -1.372 1.153 0.168 1.00 0.00 C ATOM 538 CE1 PHE A 40 -1.866 1.897 -2.443 1.00 0.00 C ATOM 539 CE2 PHE A 40 -0.968 2.395 -0.284 1.00 0.00 C ATOM 540 CZ PHE A 40 -1.214 2.767 -1.591 1.00 0.00 C ATOM 0 H PHE A 40 -4.400 -0.785 2.137 1.00 0.00 H new ATOM 0 HA PHE A 40 -4.522 -0.815 -0.749 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -1.905 -1.325 0.719 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -2.212 -1.830 -0.931 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.776 -0.021 -2.656 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.175 0.867 1.191 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -2.061 2.186 -3.465 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.460 3.074 0.385 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.897 3.736 -1.946 1.00 0.00 H new ATOM 550 N CYS A 41 -4.423 -3.414 -0.645 1.00 0.00 N ATOM 551 CA CYS A 41 -4.789 -4.819 -0.509 1.00 0.00 C ATOM 552 C CYS A 41 -3.575 -5.664 -0.134 1.00 0.00 C ATOM 553 O CYS A 41 -2.461 -5.151 -0.017 1.00 0.00 O ATOM 554 CB CYS A 41 -5.401 -5.337 -1.812 1.00 0.00 C ATOM 555 SG CYS A 41 -4.264 -5.296 -3.235 1.00 0.00 S ATOM 0 H CYS A 41 -4.228 -3.120 -1.602 1.00 0.00 H new ATOM 0 HA CYS A 41 -5.527 -4.900 0.289 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.739 -6.362 -1.660 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.283 -4.742 -2.048 1.00 0.00 H new ATOM 0 HG CYS A 41 -4.837 -4.688 -4.231 1.00 0.00 H new ATOM 560 N SER A 42 -3.798 -6.960 0.053 1.00 0.00 N ATOM 561 CA SER A 42 -2.723 -7.876 0.419 1.00 0.00 C ATOM 562 C SER A 42 -1.856 -8.207 -0.792 1.00 0.00 C ATOM 563 O SER A 42 -0.940 -9.025 -0.708 1.00 0.00 O ATOM 564 CB SER A 42 -3.300 -9.162 1.014 1.00 0.00 C ATOM 565 OG SER A 42 -4.052 -9.878 0.049 1.00 0.00 O ATOM 0 H SER A 42 -4.713 -7.400 -0.043 1.00 0.00 H new ATOM 0 HA SER A 42 -2.100 -7.386 1.167 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.490 -9.789 1.387 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.934 -8.919 1.867 1.00 0.00 H new ATOM 0 HG SER A 42 -4.408 -10.696 0.453 1.00 0.00 H new ATOM 571 N ARG A 43 -2.153 -7.566 -1.918 1.00 0.00 N ATOM 572 CA ARG A 43 -1.403 -7.792 -3.147 1.00 0.00 C ATOM 573 C ARG A 43 -0.507 -6.598 -3.465 1.00 0.00 C ATOM 574 O ARG A 43 0.558 -6.750 -4.064 1.00 0.00 O ATOM 575 CB ARG A 43 -2.358 -8.051 -4.313 1.00 0.00 C ATOM 576 CG ARG A 43 -1.787 -8.974 -5.376 1.00 0.00 C ATOM 577 CD ARG A 43 -1.058 -8.194 -6.458 1.00 0.00 C ATOM 578 NE ARG A 43 -1.981 -7.466 -7.325 1.00 0.00 N ATOM 579 CZ ARG A 43 -1.635 -6.399 -8.036 1.00 0.00 C ATOM 580 NH1 ARG A 43 -0.393 -5.939 -7.985 1.00 0.00 N ATOM 581 NH2 ARG A 43 -2.532 -5.791 -8.802 1.00 0.00 N ATOM 0 H ARG A 43 -2.908 -6.886 -2.004 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.772 -8.669 -3.001 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.281 -8.484 -3.926 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -2.621 -7.099 -4.774 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.101 -9.684 -4.913 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.592 -9.555 -5.825 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.366 -7.491 -5.994 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.461 -8.880 -7.059 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.944 -7.795 -7.388 1.00 0.00 H new ATOM 0 HH11 ARG A 43 0.300 -6.405 -7.399 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.130 -5.119 -8.532 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.488 -6.143 -8.845 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -2.265 -4.972 -9.348 1.00 0.00 H new ATOM 595 N CYS A 44 -0.946 -5.411 -3.060 1.00 0.00 N ATOM 596 CA CYS A 44 -0.186 -4.191 -3.302 1.00 0.00 C ATOM 597 C CYS A 44 0.756 -3.897 -2.138 1.00 0.00 C ATOM 598 O CYS A 44 1.875 -3.423 -2.336 1.00 0.00 O ATOM 599 CB CYS A 44 -1.134 -3.009 -3.516 1.00 0.00 C ATOM 600 SG CYS A 44 -2.014 -3.041 -5.110 1.00 0.00 S ATOM 0 H CYS A 44 -1.825 -5.268 -2.562 1.00 0.00 H new ATOM 0 HA CYS A 44 0.411 -4.337 -4.202 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.867 -2.994 -2.709 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.564 -2.083 -3.446 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.059 -3.808 -5.013 1.00 0.00 H new ATOM 605 N CYS A 45 0.296 -4.183 -0.925 1.00 0.00 N ATOM 606 CA CYS A 45 1.097 -3.950 0.271 1.00 0.00 C ATOM 607 C CYS A 45 1.962 -5.164 0.592 1.00 0.00 C ATOM 608 O CYS A 45 2.045 -5.594 1.742 1.00 0.00 O ATOM 609 CB CYS A 45 0.192 -3.625 1.461 1.00 0.00 C ATOM 610 SG CYS A 45 1.086 -3.231 2.982 1.00 0.00 S ATOM 0 H CYS A 45 -0.627 -4.577 -0.744 1.00 0.00 H new ATOM 0 HA CYS A 45 1.752 -3.100 0.079 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.446 -2.781 1.199 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.464 -4.475 1.648 1.00 0.00 H new ATOM 0 HG CYS A 45 1.880 -4.214 3.286 1.00 0.00 H new ATOM 616 N SER A 46 2.605 -5.714 -0.434 1.00 0.00 N ATOM 617 CA SER A 46 3.460 -6.882 -0.262 1.00 0.00 C ATOM 618 C SER A 46 4.879 -6.592 -0.742 1.00 0.00 C ATOM 619 O SER A 46 5.502 -7.418 -1.409 1.00 0.00 O ATOM 620 CB SER A 46 2.886 -8.077 -1.027 1.00 0.00 C ATOM 621 OG SER A 46 3.344 -9.301 -0.479 1.00 0.00 O ATOM 0 H SER A 46 2.550 -5.369 -1.392 1.00 0.00 H new ATOM 0 HA SER A 46 3.496 -7.122 0.801 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.797 -8.045 -0.994 1.00 0.00 H new ATOM 0 HB3 SER A 46 3.175 -8.014 -2.076 1.00 0.00 H new ATOM 0 HG SER A 46 2.962 -10.049 -0.984 1.00 0.00 H new ATOM 627 N PHE A 47 5.384 -5.413 -0.396 1.00 0.00 N ATOM 628 CA PHE A 47 6.729 -5.011 -0.791 1.00 0.00 C ATOM 629 C PHE A 47 7.566 -4.640 0.429 1.00 0.00 C ATOM 630 O PHE A 47 7.228 -3.718 1.171 1.00 0.00 O ATOM 631 CB PHE A 47 6.667 -3.829 -1.760 1.00 0.00 C ATOM 632 CG PHE A 47 6.116 -4.188 -3.110 1.00 0.00 C ATOM 633 CD1 PHE A 47 4.755 -4.113 -3.359 1.00 0.00 C ATOM 634 CD2 PHE A 47 6.958 -4.601 -4.130 1.00 0.00 C ATOM 635 CE1 PHE A 47 4.244 -4.442 -4.601 1.00 0.00 C ATOM 636 CE2 PHE A 47 6.453 -4.931 -5.373 1.00 0.00 C ATOM 637 CZ PHE A 47 5.094 -4.853 -5.608 1.00 0.00 C ATOM 0 H PHE A 47 4.882 -4.719 0.157 1.00 0.00 H new ATOM 0 HA PHE A 47 7.202 -5.857 -1.290 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.051 -3.043 -1.323 1.00 0.00 H new ATOM 0 HB3 PHE A 47 7.669 -3.418 -1.883 1.00 0.00 H new ATOM 0 HD1 PHE A 47 4.086 -3.794 -2.574 1.00 0.00 H new ATOM 0 HD2 PHE A 47 8.021 -4.666 -3.951 1.00 0.00 H new ATOM 0 HE1 PHE A 47 3.181 -4.378 -4.783 1.00 0.00 H new ATOM 0 HE2 PHE A 47 7.120 -5.250 -6.160 1.00 0.00 H new ATOM 0 HZ PHE A 47 4.697 -5.113 -6.578 1.00 0.00 H new ATOM 647 N LYS A 48 8.660 -5.367 0.632 1.00 0.00 N ATOM 648 CA LYS A 48 9.548 -5.116 1.761 1.00 0.00 C ATOM 649 C LYS A 48 10.643 -4.124 1.382 1.00 0.00 C ATOM 650 O LYS A 48 11.450 -4.387 0.490 1.00 0.00 O ATOM 651 CB LYS A 48 10.175 -6.425 2.244 1.00 0.00 C ATOM 652 CG LYS A 48 9.193 -7.347 2.946 1.00 0.00 C ATOM 653 CD LYS A 48 9.910 -8.436 3.726 1.00 0.00 C ATOM 654 CE LYS A 48 10.206 -7.996 5.152 1.00 0.00 C ATOM 655 NZ LYS A 48 10.251 -9.151 6.091 1.00 0.00 N ATOM 0 H LYS A 48 8.953 -6.135 0.029 1.00 0.00 H new ATOM 0 HA LYS A 48 8.956 -4.685 2.568 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.605 -6.949 1.390 1.00 0.00 H new ATOM 0 HB3 LYS A 48 10.995 -6.196 2.924 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.567 -6.766 3.623 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.530 -7.802 2.210 1.00 0.00 H new ATOM 0 HD2 LYS A 48 9.297 -9.337 3.742 1.00 0.00 H new ATOM 0 HD3 LYS A 48 10.842 -8.693 3.222 1.00 0.00 H new ATOM 0 HE2 LYS A 48 11.160 -7.469 5.179 1.00 0.00 H new ATOM 0 HE3 LYS A 48 9.443 -7.291 5.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 10.455 -8.809 7.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 9.333 -9.639 6.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 10.997 -9.812 5.793 1.00 0.00 H new ATOM 669 N VAL A 49 10.668 -2.985 2.066 1.00 0.00 N ATOM 670 CA VAL A 49 11.666 -1.956 1.803 1.00 0.00 C ATOM 671 C VAL A 49 12.196 -1.359 3.102 1.00 0.00 C ATOM 672 O VAL A 49 11.502 -1.305 4.118 1.00 0.00 O ATOM 673 CB VAL A 49 11.090 -0.826 0.929 1.00 0.00 C ATOM 674 CG1 VAL A 49 10.509 -1.390 -0.358 1.00 0.00 C ATOM 675 CG2 VAL A 49 10.040 -0.040 1.699 1.00 0.00 C ATOM 0 H VAL A 49 10.008 -2.752 2.807 1.00 0.00 H new ATOM 0 HA VAL A 49 12.484 -2.438 1.268 1.00 0.00 H new ATOM 0 HB VAL A 49 11.899 -0.145 0.666 1.00 0.00 H new ATOM 0 HG11 VAL A 49 10.107 -0.577 -0.963 1.00 0.00 H new ATOM 0 HG12 VAL A 49 11.292 -1.904 -0.916 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.711 -2.094 -0.119 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.644 0.754 1.066 1.00 0.00 H new ATOM 0 HG22 VAL A 49 9.230 -0.707 1.994 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.493 0.397 2.589 1.00 0.00 H new ATOM 685 N PRO A 50 13.456 -0.899 3.071 1.00 0.00 N ATOM 686 CA PRO A 50 14.107 -0.297 4.238 1.00 0.00 C ATOM 687 C PRO A 50 13.515 1.063 4.595 1.00 0.00 C ATOM 688 O PRO A 50 13.368 1.932 3.736 1.00 0.00 O ATOM 689 CB PRO A 50 15.564 -0.145 3.792 1.00 0.00 C ATOM 690 CG PRO A 50 15.499 -0.065 2.306 1.00 0.00 C ATOM 691 CD PRO A 50 14.341 -0.931 1.895 1.00 0.00 C ATOM 0 HA PRO A 50 13.982 -0.906 5.134 1.00 0.00 H new ATOM 0 HB2 PRO A 50 16.017 0.751 4.217 1.00 0.00 H new ATOM 0 HB3 PRO A 50 16.168 -0.992 4.117 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.353 0.964 1.977 1.00 0.00 H new ATOM 0 HG3 PRO A 50 16.428 -0.415 1.855 1.00 0.00 H new ATOM 0 HD2 PRO A 50 13.843 -0.541 1.007 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.662 -1.946 1.661 1.00 0.00 H new ATOM 699 N LYS A 51 13.178 1.240 5.868 1.00 0.00 N ATOM 700 CA LYS A 51 12.603 2.495 6.339 1.00 0.00 C ATOM 701 C LYS A 51 13.699 3.485 6.721 1.00 0.00 C ATOM 702 O LYS A 51 13.516 4.698 6.618 1.00 0.00 O ATOM 703 CB LYS A 51 11.689 2.241 7.540 1.00 0.00 C ATOM 704 CG LYS A 51 12.364 1.479 8.668 1.00 0.00 C ATOM 705 CD LYS A 51 11.696 1.754 10.005 1.00 0.00 C ATOM 706 CE LYS A 51 10.426 0.934 10.172 1.00 0.00 C ATOM 707 NZ LYS A 51 9.786 1.168 11.496 1.00 0.00 N ATOM 0 H LYS A 51 13.293 0.531 6.592 1.00 0.00 H new ATOM 0 HA LYS A 51 12.016 2.925 5.528 1.00 0.00 H new ATOM 0 HB2 LYS A 51 11.331 3.197 7.922 1.00 0.00 H new ATOM 0 HB3 LYS A 51 10.814 1.682 7.208 1.00 0.00 H new ATOM 0 HG2 LYS A 51 12.331 0.410 8.457 1.00 0.00 H new ATOM 0 HG3 LYS A 51 13.415 1.761 8.721 1.00 0.00 H new ATOM 0 HD2 LYS A 51 12.389 1.522 10.814 1.00 0.00 H new ATOM 0 HD3 LYS A 51 11.458 2.815 10.083 1.00 0.00 H new ATOM 0 HE2 LYS A 51 9.723 1.188 9.379 1.00 0.00 H new ATOM 0 HE3 LYS A 51 10.660 -0.125 10.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 8.924 0.591 11.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 10.448 0.902 12.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 9.539 2.174 11.589 1.00 0.00 H new ATOM 896 N THR A 65 13.061 -3.507 7.752 1.00 0.00 N ATOM 897 CA THR A 65 12.255 -3.790 6.571 1.00 0.00 C ATOM 898 C THR A 65 10.769 -3.618 6.865 1.00 0.00 C ATOM 899 O THR A 65 10.233 -4.232 7.788 1.00 0.00 O ATOM 900 CB THR A 65 12.501 -5.219 6.052 1.00 0.00 C ATOM 901 OG1 THR A 65 12.299 -6.165 7.107 1.00 0.00 O ATOM 902 CG2 THR A 65 13.913 -5.359 5.502 1.00 0.00 C ATOM 0 HA THR A 65 12.556 -3.076 5.805 1.00 0.00 H new ATOM 0 HB THR A 65 11.793 -5.417 5.247 1.00 0.00 H new ATOM 0 HG1 THR A 65 11.599 -5.838 7.710 1.00 0.00 H new ATOM 0 HG21 THR A 65 14.064 -6.376 5.141 1.00 0.00 H new ATOM 0 HG22 THR A 65 14.054 -4.658 4.680 1.00 0.00 H new ATOM 0 HG23 THR A 65 14.634 -5.143 6.291 1.00 0.00 H new ATOM 910 N VAL A 66 10.107 -2.778 6.075 1.00 0.00 N ATOM 911 CA VAL A 66 8.682 -2.526 6.250 1.00 0.00 C ATOM 912 C VAL A 66 7.904 -2.869 4.985 1.00 0.00 C ATOM 913 O VAL A 66 8.481 -3.004 3.906 1.00 0.00 O ATOM 914 CB VAL A 66 8.413 -1.056 6.623 1.00 0.00 C ATOM 915 CG1 VAL A 66 9.146 -0.687 7.904 1.00 0.00 C ATOM 916 CG2 VAL A 66 8.819 -0.135 5.482 1.00 0.00 C ATOM 0 H VAL A 66 10.535 -2.261 5.307 1.00 0.00 H new ATOM 0 HA VAL A 66 8.345 -3.167 7.065 1.00 0.00 H new ATOM 0 HB VAL A 66 7.344 -0.933 6.797 1.00 0.00 H new ATOM 0 HG11 VAL A 66 8.944 0.355 8.152 1.00 0.00 H new ATOM 0 HG12 VAL A 66 8.802 -1.326 8.717 1.00 0.00 H new ATOM 0 HG13 VAL A 66 10.218 -0.825 7.762 1.00 0.00 H new ATOM 0 HG21 VAL A 66 8.622 0.900 5.762 1.00 0.00 H new ATOM 0 HG22 VAL A 66 9.882 -0.259 5.275 1.00 0.00 H new ATOM 0 HG23 VAL A 66 8.244 -0.385 4.590 1.00 0.00 H new ATOM 926 N PHE A 67 6.589 -3.007 5.124 1.00 0.00 N ATOM 927 CA PHE A 67 5.731 -3.335 3.992 1.00 0.00 C ATOM 928 C PHE A 67 5.077 -2.078 3.424 1.00 0.00 C ATOM 929 O PHE A 67 4.366 -1.362 4.129 1.00 0.00 O ATOM 930 CB PHE A 67 4.655 -4.337 4.413 1.00 0.00 C ATOM 931 CG PHE A 67 5.196 -5.705 4.717 1.00 0.00 C ATOM 932 CD1 PHE A 67 5.760 -6.480 3.716 1.00 0.00 C ATOM 933 CD2 PHE A 67 5.141 -6.216 6.004 1.00 0.00 C ATOM 934 CE1 PHE A 67 6.258 -7.739 3.993 1.00 0.00 C ATOM 935 CE2 PHE A 67 5.638 -7.475 6.287 1.00 0.00 C ATOM 936 CZ PHE A 67 6.198 -8.237 5.280 1.00 0.00 C ATOM 0 H PHE A 67 6.095 -2.897 6.010 1.00 0.00 H new ATOM 0 HA PHE A 67 6.351 -3.784 3.216 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.139 -3.955 5.294 1.00 0.00 H new ATOM 0 HB3 PHE A 67 3.913 -4.417 3.618 1.00 0.00 H new ATOM 0 HD1 PHE A 67 5.811 -6.096 2.708 1.00 0.00 H new ATOM 0 HD2 PHE A 67 4.705 -5.624 6.795 1.00 0.00 H new ATOM 0 HE1 PHE A 67 6.694 -8.333 3.204 1.00 0.00 H new ATOM 0 HE2 PHE A 67 5.588 -7.862 7.294 1.00 0.00 H new ATOM 0 HZ PHE A 67 6.588 -9.220 5.499 1.00 0.00 H new ATOM 946 N VAL A 68 5.324 -1.817 2.144 1.00 0.00 N ATOM 947 CA VAL A 68 4.759 -0.648 1.480 1.00 0.00 C ATOM 948 C VAL A 68 3.893 -1.054 0.294 1.00 0.00 C ATOM 949 O VAL A 68 3.760 -2.239 -0.015 1.00 0.00 O ATOM 950 CB VAL A 68 5.864 0.308 0.992 1.00 0.00 C ATOM 951 CG1 VAL A 68 6.747 0.742 2.153 1.00 0.00 C ATOM 952 CG2 VAL A 68 6.692 -0.349 -0.102 1.00 0.00 C ATOM 0 H VAL A 68 5.911 -2.399 1.547 1.00 0.00 H new ATOM 0 HA VAL A 68 4.142 -0.133 2.216 1.00 0.00 H new ATOM 0 HB VAL A 68 5.392 1.197 0.574 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.522 1.417 1.789 1.00 0.00 H new ATOM 0 HG12 VAL A 68 6.141 1.255 2.899 1.00 0.00 H new ATOM 0 HG13 VAL A 68 7.212 -0.135 2.604 1.00 0.00 H new ATOM 0 HG21 VAL A 68 7.468 0.341 -0.435 1.00 0.00 H new ATOM 0 HG22 VAL A 68 7.155 -1.256 0.287 1.00 0.00 H new ATOM 0 HG23 VAL A 68 6.047 -0.603 -0.943 1.00 0.00 H new ATOM 962 N CYS A 69 3.306 -0.064 -0.370 1.00 0.00 N ATOM 963 CA CYS A 69 2.452 -0.318 -1.524 1.00 0.00 C ATOM 964 C CYS A 69 3.236 -0.166 -2.825 1.00 0.00 C ATOM 965 O CYS A 69 4.086 0.715 -2.949 1.00 0.00 O ATOM 966 CB CYS A 69 1.258 0.639 -1.521 1.00 0.00 C ATOM 967 SG CYS A 69 1.687 2.365 -1.912 1.00 0.00 S ATOM 0 H CYS A 69 3.406 0.922 -0.129 1.00 0.00 H new ATOM 0 HA CYS A 69 2.088 -1.343 -1.457 1.00 0.00 H new ATOM 0 HB2 CYS A 69 0.522 0.286 -2.243 1.00 0.00 H new ATOM 0 HB3 CYS A 69 0.783 0.607 -0.540 1.00 0.00 H new ATOM 0 HG CYS A 69 0.708 3.146 -1.561 1.00 0.00 H new ATOM 972 N ALA A 70 2.942 -1.030 -3.791 1.00 0.00 N ATOM 973 CA ALA A 70 3.616 -0.991 -5.082 1.00 0.00 C ATOM 974 C ALA A 70 3.943 0.443 -5.487 1.00 0.00 C ATOM 975 O ALA A 70 5.091 0.765 -5.793 1.00 0.00 O ATOM 976 CB ALA A 70 2.759 -1.659 -6.146 1.00 0.00 C ATOM 0 H ALA A 70 2.241 -1.766 -3.703 1.00 0.00 H new ATOM 0 HA ALA A 70 4.554 -1.539 -4.991 1.00 0.00 H new ATOM 0 HB1 ALA A 70 3.275 -1.622 -7.105 1.00 0.00 H new ATOM 0 HB2 ALA A 70 2.580 -2.698 -5.870 1.00 0.00 H new ATOM 0 HB3 ALA A 70 1.806 -1.136 -6.227 1.00 0.00 H new ATOM 982 N SER A 71 2.926 1.299 -5.488 1.00 0.00 N ATOM 983 CA SER A 71 3.105 2.698 -5.860 1.00 0.00 C ATOM 984 C SER A 71 4.355 3.279 -5.206 1.00 0.00 C ATOM 985 O SER A 71 5.147 3.964 -5.853 1.00 0.00 O ATOM 986 CB SER A 71 1.877 3.516 -5.457 1.00 0.00 C ATOM 987 OG SER A 71 1.973 4.848 -5.931 1.00 0.00 O ATOM 0 H SER A 71 1.970 1.049 -5.236 1.00 0.00 H new ATOM 0 HA SER A 71 3.226 2.748 -6.942 1.00 0.00 H new ATOM 0 HB2 SER A 71 0.977 3.048 -5.857 1.00 0.00 H new ATOM 0 HB3 SER A 71 1.779 3.519 -4.371 1.00 0.00 H new ATOM 0 HG SER A 71 1.175 5.349 -5.662 1.00 0.00 H new ATOM 993 N CYS A 72 4.525 2.999 -3.918 1.00 0.00 N ATOM 994 CA CYS A 72 5.676 3.493 -3.173 1.00 0.00 C ATOM 995 C CYS A 72 6.910 2.639 -3.450 1.00 0.00 C ATOM 996 O CYS A 72 7.946 3.146 -3.879 1.00 0.00 O ATOM 997 CB CYS A 72 5.375 3.502 -1.673 1.00 0.00 C ATOM 998 SG CYS A 72 4.128 4.733 -1.173 1.00 0.00 S ATOM 0 H CYS A 72 3.879 2.432 -3.369 1.00 0.00 H new ATOM 0 HA CYS A 72 5.879 4.512 -3.502 1.00 0.00 H new ATOM 0 HB2 CYS A 72 5.031 2.511 -1.376 1.00 0.00 H new ATOM 0 HB3 CYS A 72 6.299 3.695 -1.129 1.00 0.00 H new ATOM 0 HG CYS A 72 2.939 4.224 -1.304 1.00 0.00 H new ATOM 1003 N ASN A 73 6.790 1.339 -3.201 1.00 0.00 N ATOM 1004 CA ASN A 73 7.896 0.413 -3.423 1.00 0.00 C ATOM 1005 C ASN A 73 8.623 0.737 -4.724 1.00 0.00 C ATOM 1006 O ASN A 73 9.849 0.652 -4.798 1.00 0.00 O ATOM 1007 CB ASN A 73 7.382 -1.028 -3.457 1.00 0.00 C ATOM 1008 CG ASN A 73 8.462 -2.017 -3.853 1.00 0.00 C ATOM 1009 OD1 ASN A 73 9.317 -2.375 -3.043 1.00 0.00 O ATOM 1010 ND2 ASN A 73 8.427 -2.463 -5.103 1.00 0.00 N ATOM 0 H ASN A 73 5.939 0.903 -2.846 1.00 0.00 H new ATOM 0 HA ASN A 73 8.600 0.521 -2.598 1.00 0.00 H new ATOM 0 HB2 ASN A 73 6.991 -1.295 -2.475 1.00 0.00 H new ATOM 0 HB3 ASN A 73 6.552 -1.099 -4.161 1.00 0.00 H new ATOM 0 HD21 ASN A 73 9.128 -3.130 -5.426 1.00 0.00 H new ATOM 0 HD22 ASN A 73 7.699 -2.139 -5.740 1.00 0.00 H new ATOM 1017 N GLN A 74 7.859 1.108 -5.747 1.00 0.00 N ATOM 1018 CA GLN A 74 8.432 1.444 -7.045 1.00 0.00 C ATOM 1019 C GLN A 74 9.229 2.742 -6.969 1.00 0.00 C ATOM 1020 O GLN A 74 10.309 2.856 -7.549 1.00 0.00 O ATOM 1021 CB GLN A 74 7.328 1.570 -8.096 1.00 0.00 C ATOM 1022 CG GLN A 74 6.649 0.251 -8.427 1.00 0.00 C ATOM 1023 CD GLN A 74 5.426 0.428 -9.306 1.00 0.00 C ATOM 1024 OE1 GLN A 74 4.827 1.503 -9.346 1.00 0.00 O ATOM 1025 NE2 GLN A 74 5.050 -0.629 -10.016 1.00 0.00 N ATOM 0 H GLN A 74 6.843 1.183 -5.702 1.00 0.00 H new ATOM 0 HA GLN A 74 9.109 0.640 -7.334 1.00 0.00 H new ATOM 0 HB2 GLN A 74 6.578 2.276 -7.740 1.00 0.00 H new ATOM 0 HB3 GLN A 74 7.752 1.989 -9.008 1.00 0.00 H new ATOM 0 HG2 GLN A 74 7.361 -0.404 -8.929 1.00 0.00 H new ATOM 0 HG3 GLN A 74 6.358 -0.246 -7.501 1.00 0.00 H new ATOM 0 HE21 GLN A 74 5.577 -1.500 -9.952 1.00 0.00 H new ATOM 0 HE22 GLN A 74 4.235 -0.570 -10.626 1.00 0.00 H new ATOM 1034 N THR A 75 8.689 3.721 -6.249 1.00 0.00 N ATOM 1035 CA THR A 75 9.348 5.012 -6.098 1.00 0.00 C ATOM 1036 C THR A 75 10.609 4.889 -5.251 1.00 0.00 C ATOM 1037 O THR A 75 11.659 5.432 -5.600 1.00 0.00 O ATOM 1038 CB THR A 75 8.410 6.050 -5.454 1.00 0.00 C ATOM 1039 OG1 THR A 75 7.232 6.209 -6.254 1.00 0.00 O ATOM 1040 CG2 THR A 75 9.110 7.392 -5.302 1.00 0.00 C ATOM 0 H THR A 75 7.797 3.644 -5.761 1.00 0.00 H new ATOM 0 HA THR A 75 9.617 5.349 -7.099 1.00 0.00 H new ATOM 0 HB THR A 75 8.131 5.689 -4.464 1.00 0.00 H new ATOM 0 HG1 THR A 75 6.616 5.467 -6.081 1.00 0.00 H new ATOM 0 HG21 THR A 75 8.428 8.109 -4.845 1.00 0.00 H new ATOM 0 HG22 THR A 75 9.990 7.274 -4.669 1.00 0.00 H new ATOM 0 HG23 THR A 75 9.415 7.756 -6.283 1.00 0.00 H new ATOM 1048 N LEU A 76 10.501 4.174 -4.137 1.00 0.00 N ATOM 1049 CA LEU A 76 11.634 3.979 -3.239 1.00 0.00 C ATOM 1050 C LEU A 76 12.799 3.317 -3.969 1.00 0.00 C ATOM 1051 O LEU A 76 13.901 3.862 -4.022 1.00 0.00 O ATOM 1052 CB LEU A 76 11.219 3.127 -2.039 1.00 0.00 C ATOM 1053 CG LEU A 76 10.037 3.649 -1.222 1.00 0.00 C ATOM 1054 CD1 LEU A 76 9.524 2.574 -0.277 1.00 0.00 C ATOM 1055 CD2 LEU A 76 10.435 4.897 -0.446 1.00 0.00 C ATOM 0 H LEU A 76 9.640 3.719 -3.834 1.00 0.00 H new ATOM 0 HA LEU A 76 11.959 4.958 -2.886 1.00 0.00 H new ATOM 0 HB2 LEU A 76 10.974 2.127 -2.396 1.00 0.00 H new ATOM 0 HB3 LEU A 76 12.078 3.027 -1.375 1.00 0.00 H new ATOM 0 HG LEU A 76 9.234 3.913 -1.910 1.00 0.00 H new ATOM 0 HD11 LEU A 76 8.683 2.964 0.296 1.00 0.00 H new ATOM 0 HD12 LEU A 76 9.200 1.708 -0.853 1.00 0.00 H new ATOM 0 HD13 LEU A 76 10.321 2.278 0.405 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.582 5.255 0.130 1.00 0.00 H new ATOM 0 HD22 LEU A 76 11.255 4.658 0.231 1.00 0.00 H new ATOM 0 HD23 LEU A 76 10.754 5.672 -1.143 1.00 0.00 H new