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 73 ASN : amide:sc= -1.85 X(o=-10,f=-10!) USER MOD Set 1.2: A 74 GLN : amide:sc= -8.25! C(o=-10!,f=-10!) USER MOD Set 2.1: A 33 CYS SG : rot -163:sc= -0.106 USER MOD Set 2.2: A 35 ASN : amide:sc= 0.424 K(o=-5.4,f=-6.9) USER MOD Set 2.3: A 36 CYS SG : rot 146:sc= -2.31! USER MOD Set 2.4: A 38 ASN :FLIP amide:sc= -2.46! C(o=-8.4!,f=-5.4!) USER MOD Set 2.5: A 69 CYS SG : rot -166:sc= -1.91! USER MOD Set 2.6: A 72 CYS SG : rot 80:sc= 1 USER MOD Set 3.1: A 16 ASN :FLIP amide:sc= -0.233 F(o=-1.7,f=-0.22) USER MOD Set 3.2: A 23 THR OG1 : rot -67:sc= 0.0111 USER MOD Set 4.1: A 17 CYS SG : rot 157:sc= -0.742 USER MOD Set 4.2: A 20 CYS SG : rot -29:sc= -1.38! USER MOD Set 4.3: A 41 CYS SG : rot -129:sc= 2.36 USER MOD Set 4.4: A 44 CYS SG : rot 83:sc= 0.312 USER MOD Single : A 18 THR OG1 : rot 84:sc= 0.744 USER MOD Single : A 21 SER OG : rot -4:sc= 0.193 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 130:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot -32:sc= 0.774 USER MOD Single : A 45 CYS SG : rot -54:sc= -0.428 USER MOD Single : A 46 SER OG : rot 125:sc= 0.247 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 -21:sc= 0.21 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 75 THR OG1 : rot 80:sc= 0.0328 USER MOD ----------------------------------------------------------------- ATOM 194 N ASN A 16 -11.758 1.509 -1.501 1.00 0.00 N ATOM 195 CA ASN A 16 -11.029 0.400 -2.105 1.00 0.00 C ATOM 196 C ASN A 16 -9.545 0.729 -2.232 1.00 0.00 C ATOM 197 O ASN A 16 -9.146 1.891 -2.148 1.00 0.00 O ATOM 198 CB ASN A 16 -11.609 0.070 -3.482 1.00 0.00 C ATOM 199 CG ASN A 16 -13.090 0.384 -3.575 1.00 0.00 C ATOM 200 OD1 ASN A 16 -13.870 -0.162 -2.649 1.00 0.00 O flip ATOM 201 ND2 ASN A 16 -13.528 1.108 -4.469 1.00 0.00 N flip ATOM 0 HA ASN A 16 -11.136 -0.469 -1.455 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -11.072 0.634 -4.244 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.450 -0.987 -3.697 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.892 1.507 -5.160 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -14.527 1.309 -4.519 1.00 0.00 H new ATOM 208 N CYS A 17 -8.731 -0.301 -2.436 1.00 0.00 N ATOM 209 CA CYS A 17 -7.291 -0.123 -2.576 1.00 0.00 C ATOM 210 C CYS A 17 -6.974 1.124 -3.397 1.00 0.00 C ATOM 211 O CYS A 17 -7.808 1.603 -4.166 1.00 0.00 O ATOM 212 CB CYS A 17 -6.665 -1.354 -3.234 1.00 0.00 C ATOM 213 SG CYS A 17 -4.843 -1.359 -3.221 1.00 0.00 S ATOM 0 H CYS A 17 -9.045 -1.269 -2.508 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.867 0.002 -1.580 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.024 -2.248 -2.723 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.010 -1.416 -4.266 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.412 -2.580 -3.338 1.00 0.00 H new ATOM 218 N THR A 18 -5.762 1.644 -3.229 1.00 0.00 N ATOM 219 CA THR A 18 -5.334 2.834 -3.953 1.00 0.00 C ATOM 220 C THR A 18 -4.623 2.464 -5.249 1.00 0.00 C ATOM 221 O THR A 18 -4.215 3.335 -6.016 1.00 0.00 O ATOM 222 CB THR A 18 -4.396 3.706 -3.096 1.00 0.00 C ATOM 223 OG1 THR A 18 -4.997 3.967 -1.823 1.00 0.00 O ATOM 224 CG2 THR A 18 -4.090 5.021 -3.797 1.00 0.00 C ATOM 0 H THR A 18 -5.059 1.259 -2.597 1.00 0.00 H new ATOM 0 HA THR A 18 -6.234 3.403 -4.186 1.00 0.00 H new ATOM 0 HB THR A 18 -3.462 3.163 -2.952 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.825 3.214 -1.219 1.00 0.00 H new ATOM 0 HG21 THR A 18 -3.426 5.620 -3.173 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.606 4.820 -4.753 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.018 5.567 -3.968 1.00 0.00 H new ATOM 232 N GLY A 19 -4.478 1.164 -5.488 1.00 0.00 N ATOM 233 CA GLY A 19 -3.815 0.701 -6.694 1.00 0.00 C ATOM 234 C GLY A 19 -4.738 -0.099 -7.592 1.00 0.00 C ATOM 235 O GLY A 19 -4.992 0.285 -8.733 1.00 0.00 O ATOM 0 H GLY A 19 -4.807 0.424 -4.869 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.430 1.559 -7.246 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.957 0.087 -6.420 1.00 0.00 H new ATOM 239 N CYS A 20 -5.240 -1.216 -7.076 1.00 0.00 N ATOM 240 CA CYS A 20 -6.138 -2.075 -7.839 1.00 0.00 C ATOM 241 C CYS A 20 -7.585 -1.875 -7.399 1.00 0.00 C ATOM 242 O CYS A 20 -8.443 -2.724 -7.646 1.00 0.00 O ATOM 243 CB CYS A 20 -5.740 -3.542 -7.671 1.00 0.00 C ATOM 244 SG CYS A 20 -5.778 -4.130 -5.947 1.00 0.00 S ATOM 0 H CYS A 20 -5.040 -1.548 -6.132 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.055 -1.802 -8.891 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.410 -4.160 -8.269 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.735 -3.683 -8.070 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.542 -3.135 -5.144 1.00 0.00 H new ATOM 249 N SER A 21 -7.850 -0.748 -6.747 1.00 0.00 N ATOM 250 CA SER A 21 -9.192 -0.438 -6.269 1.00 0.00 C ATOM 251 C SER A 21 -9.902 -1.699 -5.787 1.00 0.00 C ATOM 252 O SER A 21 -11.126 -1.805 -5.868 1.00 0.00 O ATOM 253 CB SER A 21 -10.009 0.230 -7.377 1.00 0.00 C ATOM 254 OG SER A 21 -10.296 -0.685 -8.421 1.00 0.00 O ATOM 0 H SER A 21 -7.153 -0.034 -6.537 1.00 0.00 H new ATOM 0 HA SER A 21 -9.102 0.250 -5.429 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.940 0.618 -6.963 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.458 1.081 -7.777 1.00 0.00 H new ATOM 0 HG SER A 21 -9.856 -1.541 -8.236 1.00 0.00 H new ATOM 260 N ALA A 22 -9.125 -2.653 -5.286 1.00 0.00 N ATOM 261 CA ALA A 22 -9.678 -3.907 -4.789 1.00 0.00 C ATOM 262 C ALA A 22 -10.542 -3.675 -3.554 1.00 0.00 C ATOM 263 O ALA A 22 -10.030 -3.521 -2.445 1.00 0.00 O ATOM 264 CB ALA A 22 -8.560 -4.890 -4.476 1.00 0.00 C ATOM 0 H ALA A 22 -8.110 -2.582 -5.213 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.311 -4.330 -5.569 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.988 -5.822 -4.106 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.986 -5.089 -5.381 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.904 -4.465 -3.716 1.00 0.00 H new ATOM 270 N THR A 23 -11.856 -3.649 -3.754 1.00 0.00 N ATOM 271 CA THR A 23 -12.792 -3.434 -2.657 1.00 0.00 C ATOM 272 C THR A 23 -12.518 -4.393 -1.505 1.00 0.00 C ATOM 273 O THR A 23 -12.108 -5.534 -1.718 1.00 0.00 O ATOM 274 CB THR A 23 -14.250 -3.608 -3.120 1.00 0.00 C ATOM 275 OG1 THR A 23 -14.475 -2.861 -4.321 1.00 0.00 O ATOM 276 CG2 THR A 23 -15.219 -3.147 -2.042 1.00 0.00 C ATOM 0 H THR A 23 -12.296 -3.774 -4.666 1.00 0.00 H new ATOM 0 HA THR A 23 -12.648 -2.409 -2.315 1.00 0.00 H new ATOM 0 HB THR A 23 -14.423 -4.667 -3.313 1.00 0.00 H new ATOM 0 HG1 THR A 23 -14.406 -1.903 -4.128 1.00 0.00 H new ATOM 0 HG21 THR A 23 -16.243 -3.280 -2.392 1.00 0.00 H new ATOM 0 HG22 THR A 23 -15.065 -3.737 -1.138 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.044 -2.094 -1.822 1.00 0.00 H new ATOM 394 N ARG A 30 -8.185 -4.455 4.147 1.00 0.00 N ATOM 395 CA ARG A 30 -7.580 -3.152 3.902 1.00 0.00 C ATOM 396 C ARG A 30 -6.356 -2.945 4.789 1.00 0.00 C ATOM 397 O ARG A 30 -6.481 -2.712 5.992 1.00 0.00 O ATOM 398 CB ARG A 30 -8.599 -2.038 4.152 1.00 0.00 C ATOM 399 CG ARG A 30 -8.381 -0.808 3.287 1.00 0.00 C ATOM 400 CD ARG A 30 -9.692 -0.096 2.990 1.00 0.00 C ATOM 401 NE ARG A 30 -9.980 0.950 3.967 1.00 0.00 N ATOM 402 CZ ARG A 30 -10.593 0.727 5.125 1.00 0.00 C ATOM 403 NH1 ARG A 30 -10.979 -0.499 5.448 1.00 0.00 N ATOM 404 NH2 ARG A 30 -10.819 1.731 5.962 1.00 0.00 N ATOM 0 HA ARG A 30 -7.262 -3.117 2.860 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.601 -2.426 3.970 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.556 -1.746 5.201 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.700 -0.123 3.792 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.904 -1.100 2.351 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.649 0.341 1.993 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.506 -0.821 2.985 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.695 1.905 3.749 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.806 -1.274 4.807 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.449 -0.668 6.337 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.522 2.676 5.717 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.290 1.558 6.850 1.00 0.00 H new ATOM 418 N ARG A 31 -5.174 -3.033 4.188 1.00 0.00 N ATOM 419 CA ARG A 31 -3.928 -2.857 4.924 1.00 0.00 C ATOM 420 C ARG A 31 -3.532 -1.385 4.979 1.00 0.00 C ATOM 421 O ARG A 31 -4.266 -0.516 4.509 1.00 0.00 O ATOM 422 CB ARG A 31 -2.809 -3.674 4.275 1.00 0.00 C ATOM 423 CG ARG A 31 -2.731 -5.107 4.775 1.00 0.00 C ATOM 424 CD ARG A 31 -1.907 -5.979 3.842 1.00 0.00 C ATOM 425 NE ARG A 31 -1.831 -7.361 4.308 1.00 0.00 N ATOM 426 CZ ARG A 31 -0.957 -7.783 5.216 1.00 0.00 C ATOM 427 NH1 ARG A 31 -0.090 -6.934 5.751 1.00 0.00 N ATOM 428 NH2 ARG A 31 -0.949 -9.056 5.589 1.00 0.00 N ATOM 0 H ARG A 31 -5.053 -3.225 3.194 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.084 -3.211 5.943 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.957 -3.683 3.195 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.855 -3.181 4.462 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.291 -5.122 5.772 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.737 -5.517 4.864 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.345 -5.957 2.844 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.901 -5.569 3.758 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.484 -8.039 3.915 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.093 -5.955 5.466 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.580 -7.260 6.448 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.614 -9.712 5.179 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.278 -9.379 6.286 1.00 0.00 H new ATOM 442 N SER A 32 -2.367 -1.112 5.558 1.00 0.00 N ATOM 443 CA SER A 32 -1.875 0.256 5.678 1.00 0.00 C ATOM 444 C SER A 32 -0.392 0.332 5.330 1.00 0.00 C ATOM 445 O SER A 32 0.443 -0.307 5.972 1.00 0.00 O ATOM 446 CB SER A 32 -2.105 0.779 7.097 1.00 0.00 C ATOM 447 OG SER A 32 -3.484 0.777 7.424 1.00 0.00 O ATOM 0 H SER A 32 -1.746 -1.820 5.951 1.00 0.00 H new ATOM 0 HA SER A 32 -2.428 0.879 4.974 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.558 0.161 7.809 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.709 1.791 7.184 1.00 0.00 H new ATOM 0 HG SER A 32 -3.604 1.114 8.336 1.00 0.00 H new ATOM 453 N CYS A 33 -0.070 1.118 4.308 1.00 0.00 N ATOM 454 CA CYS A 33 1.312 1.280 3.872 1.00 0.00 C ATOM 455 C CYS A 33 2.194 1.752 5.024 1.00 0.00 C ATOM 456 O CYS A 33 1.697 2.216 6.050 1.00 0.00 O ATOM 457 CB CYS A 33 1.390 2.276 2.714 1.00 0.00 C ATOM 458 SG CYS A 33 3.034 2.387 1.938 1.00 0.00 S ATOM 0 H CYS A 33 -0.748 1.653 3.766 1.00 0.00 H new ATOM 0 HA CYS A 33 1.676 0.310 3.533 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.660 1.993 1.955 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.104 3.263 3.078 1.00 0.00 H new ATOM 0 HG CYS A 33 3.108 3.477 1.233 1.00 0.00 H new ATOM 463 N SER A 34 3.506 1.630 4.846 1.00 0.00 N ATOM 464 CA SER A 34 4.458 2.041 5.871 1.00 0.00 C ATOM 465 C SER A 34 5.079 3.391 5.526 1.00 0.00 C ATOM 466 O SER A 34 5.417 4.176 6.411 1.00 0.00 O ATOM 467 CB SER A 34 5.555 0.987 6.030 1.00 0.00 C ATOM 468 OG SER A 34 5.190 0.011 6.990 1.00 0.00 O ATOM 0 H SER A 34 3.934 1.250 4.002 1.00 0.00 H new ATOM 0 HA SER A 34 3.920 2.139 6.814 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.742 0.505 5.070 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.485 1.468 6.332 1.00 0.00 H new ATOM 0 HG SER A 34 5.320 -0.884 6.612 1.00 0.00 H new ATOM 474 N ASN A 35 5.228 3.653 4.231 1.00 0.00 N ATOM 475 CA ASN A 35 5.810 4.907 3.767 1.00 0.00 C ATOM 476 C ASN A 35 4.745 5.994 3.661 1.00 0.00 C ATOM 477 O ASN A 35 4.671 6.891 4.502 1.00 0.00 O ATOM 478 CB ASN A 35 6.488 4.708 2.411 1.00 0.00 C ATOM 479 CG ASN A 35 7.003 6.008 1.825 1.00 0.00 C ATOM 480 OD1 ASN A 35 7.637 6.805 2.516 1.00 0.00 O ATOM 481 ND2 ASN A 35 6.731 6.228 0.544 1.00 0.00 N ATOM 0 H ASN A 35 4.954 3.014 3.485 1.00 0.00 H new ATOM 0 HA ASN A 35 6.556 5.224 4.495 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.317 4.009 2.522 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.780 4.255 1.717 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.051 7.086 0.095 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.202 5.539 0.009 1.00 0.00 H new ATOM 488 N CYS A 36 3.920 5.908 2.623 1.00 0.00 N ATOM 489 CA CYS A 36 2.859 6.883 2.405 1.00 0.00 C ATOM 490 C CYS A 36 1.808 6.799 3.509 1.00 0.00 C ATOM 491 O CYS A 36 1.248 7.812 3.925 1.00 0.00 O ATOM 492 CB CYS A 36 2.201 6.657 1.042 1.00 0.00 C ATOM 493 SG CYS A 36 1.148 5.173 0.962 1.00 0.00 S ATOM 0 H CYS A 36 3.966 5.172 1.919 1.00 0.00 H new ATOM 0 HA CYS A 36 3.304 7.878 2.425 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.599 7.531 0.792 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.980 6.578 0.283 1.00 0.00 H new ATOM 0 HG CYS A 36 0.145 5.395 0.165 1.00 0.00 H new ATOM 498 N GLY A 37 1.548 5.583 3.979 1.00 0.00 N ATOM 499 CA GLY A 37 0.566 5.388 5.030 1.00 0.00 C ATOM 500 C GLY A 37 -0.857 5.420 4.507 1.00 0.00 C ATOM 501 O GLY A 37 -1.755 5.945 5.164 1.00 0.00 O ATOM 0 H GLY A 37 2.000 4.729 3.651 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.748 4.432 5.520 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.689 6.163 5.787 1.00 0.00 H new ATOM 505 N ASN A 38 -1.063 4.858 3.320 1.00 0.00 N ATOM 506 CA ASN A 38 -2.386 4.827 2.709 1.00 0.00 C ATOM 507 C ASN A 38 -2.977 3.421 2.762 1.00 0.00 C ATOM 508 O ASN A 38 -2.323 2.479 3.209 1.00 0.00 O ATOM 509 CB ASN A 38 -2.312 5.307 1.258 1.00 0.00 C ATOM 510 CG ASN A 38 -1.570 6.622 1.121 1.00 0.00 C ATOM 511 OD1 ASN A 38 -0.970 6.844 -0.042 1.00 0.00 O flip ATOM 512 ND2 ASN A 38 -1.538 7.429 2.051 1.00 0.00 N flip ATOM 0 H ASN A 38 -0.331 4.418 2.763 1.00 0.00 H new ATOM 0 HA ASN A 38 -3.035 5.496 3.273 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.816 4.548 0.652 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -3.322 5.420 0.864 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -2.014 7.216 2.928 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -1.036 8.310 1.944 1.00 0.00 H new ATOM 519 N SER A 39 -4.216 3.288 2.302 1.00 0.00 N ATOM 520 CA SER A 39 -4.897 1.998 2.299 1.00 0.00 C ATOM 521 C SER A 39 -4.530 1.193 1.057 1.00 0.00 C ATOM 522 O SER A 39 -4.470 1.729 -0.050 1.00 0.00 O ATOM 523 CB SER A 39 -6.412 2.197 2.363 1.00 0.00 C ATOM 524 OG SER A 39 -6.771 3.040 3.444 1.00 0.00 O ATOM 0 H SER A 39 -4.770 4.058 1.926 1.00 0.00 H new ATOM 0 HA SER A 39 -4.574 1.442 3.179 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.765 2.630 1.427 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.904 1.231 2.472 1.00 0.00 H new ATOM 0 HG SER A 39 -7.744 3.153 3.462 1.00 0.00 H new ATOM 530 N PHE A 40 -4.285 -0.099 1.248 1.00 0.00 N ATOM 531 CA PHE A 40 -3.922 -0.980 0.144 1.00 0.00 C ATOM 532 C PHE A 40 -4.378 -2.410 0.417 1.00 0.00 C ATOM 533 O PHE A 40 -4.760 -2.749 1.538 1.00 0.00 O ATOM 534 CB PHE A 40 -2.410 -0.950 -0.086 1.00 0.00 C ATOM 535 CG PHE A 40 -1.921 0.334 -0.693 1.00 0.00 C ATOM 536 CD1 PHE A 40 -2.075 0.577 -2.049 1.00 0.00 C ATOM 537 CD2 PHE A 40 -1.308 1.298 0.091 1.00 0.00 C ATOM 538 CE1 PHE A 40 -1.627 1.758 -2.611 1.00 0.00 C ATOM 539 CE2 PHE A 40 -0.858 2.480 -0.466 1.00 0.00 C ATOM 540 CZ PHE A 40 -1.017 2.710 -1.819 1.00 0.00 C ATOM 0 H PHE A 40 -4.331 -0.559 2.157 1.00 0.00 H new ATOM 0 HA PHE A 40 -4.426 -0.622 -0.754 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -1.903 -1.109 0.866 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -2.133 -1.779 -0.737 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.550 -0.165 -2.674 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.180 1.124 1.149 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -1.754 1.936 -3.669 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.382 3.224 0.156 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.665 3.633 -2.256 1.00 0.00 H new ATOM 550 N CYS A 41 -4.336 -3.246 -0.615 1.00 0.00 N ATOM 551 CA CYS A 41 -4.744 -4.640 -0.489 1.00 0.00 C ATOM 552 C CYS A 41 -3.573 -5.512 -0.047 1.00 0.00 C ATOM 553 O CYS A 41 -2.487 -5.011 0.243 1.00 0.00 O ATOM 554 CB CYS A 41 -5.303 -5.152 -1.819 1.00 0.00 C ATOM 555 SG CYS A 41 -4.112 -5.096 -3.196 1.00 0.00 S ATOM 0 H CYS A 41 -4.023 -2.982 -1.549 1.00 0.00 H new ATOM 0 HA CYS A 41 -5.523 -4.697 0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.642 -6.180 -1.687 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.178 -4.560 -2.085 1.00 0.00 H new ATOM 0 HG CYS A 41 -4.651 -4.490 -4.212 1.00 0.00 H new ATOM 560 N SER A 42 -3.802 -6.821 0.001 1.00 0.00 N ATOM 561 CA SER A 42 -2.768 -7.763 0.411 1.00 0.00 C ATOM 562 C SER A 42 -1.890 -8.155 -0.774 1.00 0.00 C ATOM 563 O SER A 42 -1.112 -9.106 -0.696 1.00 0.00 O ATOM 564 CB SER A 42 -3.402 -9.013 1.026 1.00 0.00 C ATOM 565 OG SER A 42 -2.412 -9.883 1.546 1.00 0.00 O ATOM 0 H SER A 42 -4.694 -7.253 -0.239 1.00 0.00 H new ATOM 0 HA SER A 42 -2.143 -7.276 1.159 1.00 0.00 H new ATOM 0 HB2 SER A 42 -4.089 -8.723 1.821 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.990 -9.535 0.271 1.00 0.00 H new ATOM 0 HG SER A 42 -1.599 -9.815 1.003 1.00 0.00 H new ATOM 571 N ARG A 43 -2.020 -7.414 -1.869 1.00 0.00 N ATOM 572 CA ARG A 43 -1.240 -7.684 -3.071 1.00 0.00 C ATOM 573 C ARG A 43 -0.379 -6.480 -3.442 1.00 0.00 C ATOM 574 O ARG A 43 0.683 -6.626 -4.047 1.00 0.00 O ATOM 575 CB ARG A 43 -2.166 -8.041 -4.236 1.00 0.00 C ATOM 576 CG ARG A 43 -1.425 -8.449 -5.499 1.00 0.00 C ATOM 577 CD ARG A 43 -2.300 -9.296 -6.409 1.00 0.00 C ATOM 578 NE ARG A 43 -1.615 -9.657 -7.647 1.00 0.00 N ATOM 579 CZ ARG A 43 -1.984 -10.670 -8.423 1.00 0.00 C ATOM 580 NH1 ARG A 43 -3.027 -11.418 -8.091 1.00 0.00 N ATOM 581 NH2 ARG A 43 -1.310 -10.936 -9.535 1.00 0.00 N ATOM 0 H ARG A 43 -2.658 -6.622 -1.949 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.583 -8.529 -2.866 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.823 -8.856 -3.931 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -2.803 -7.185 -4.459 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.097 -7.558 -6.034 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.528 -9.008 -5.232 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.599 -10.202 -5.883 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.213 -8.749 -6.646 1.00 0.00 H new ATOM 0 HE ARG A 43 -0.809 -9.101 -7.932 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -3.548 -11.216 -7.238 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.308 -12.195 -8.689 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -0.508 -10.362 -9.795 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.594 -11.714 -10.130 1.00 0.00 H new ATOM 595 N CYS A 44 -0.844 -5.291 -3.075 1.00 0.00 N ATOM 596 CA CYS A 44 -0.119 -4.061 -3.368 1.00 0.00 C ATOM 597 C CYS A 44 0.815 -3.693 -2.219 1.00 0.00 C ATOM 598 O CYS A 44 1.923 -3.202 -2.439 1.00 0.00 O ATOM 599 CB CYS A 44 -1.099 -2.916 -3.631 1.00 0.00 C ATOM 600 SG CYS A 44 -1.993 -3.051 -5.212 1.00 0.00 S ATOM 0 H CYS A 44 -1.721 -5.153 -2.573 1.00 0.00 H new ATOM 0 HA CYS A 44 0.482 -4.228 -4.262 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.824 -2.879 -2.818 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.552 -1.973 -3.614 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.013 -3.844 -5.067 1.00 0.00 H new ATOM 605 N CYS A 45 0.360 -3.933 -0.995 1.00 0.00 N ATOM 606 CA CYS A 45 1.154 -3.626 0.190 1.00 0.00 C ATOM 607 C CYS A 45 1.952 -4.845 0.640 1.00 0.00 C ATOM 608 O CYS A 45 2.036 -5.139 1.833 1.00 0.00 O ATOM 609 CB CYS A 45 0.249 -3.146 1.326 1.00 0.00 C ATOM 610 SG CYS A 45 1.142 -2.570 2.789 1.00 0.00 S ATOM 0 H CYS A 45 -0.554 -4.339 -0.796 1.00 0.00 H new ATOM 0 HA CYS A 45 1.854 -2.831 -0.068 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.381 -2.337 0.957 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.415 -3.960 1.616 1.00 0.00 H new ATOM 0 HG CYS A 45 1.959 -3.498 3.192 1.00 0.00 H new ATOM 616 N SER A 46 2.537 -5.551 -0.322 1.00 0.00 N ATOM 617 CA SER A 46 3.324 -6.742 -0.026 1.00 0.00 C ATOM 618 C SER A 46 4.751 -6.593 -0.544 1.00 0.00 C ATOM 619 O SER A 46 5.320 -7.527 -1.109 1.00 0.00 O ATOM 620 CB SER A 46 2.671 -7.979 -0.645 1.00 0.00 C ATOM 621 OG SER A 46 1.785 -8.600 0.269 1.00 0.00 O ATOM 0 H SER A 46 2.481 -5.319 -1.314 1.00 0.00 H new ATOM 0 HA SER A 46 3.360 -6.863 1.057 1.00 0.00 H new ATOM 0 HB2 SER A 46 2.128 -7.695 -1.546 1.00 0.00 H new ATOM 0 HB3 SER A 46 3.442 -8.688 -0.948 1.00 0.00 H new ATOM 0 HG SER A 46 0.900 -8.690 -0.143 1.00 0.00 H new ATOM 627 N PHE A 47 5.324 -5.410 -0.349 1.00 0.00 N ATOM 628 CA PHE A 47 6.685 -5.136 -0.797 1.00 0.00 C ATOM 629 C PHE A 47 7.589 -4.798 0.384 1.00 0.00 C ATOM 630 O PHE A 47 7.374 -3.808 1.083 1.00 0.00 O ATOM 631 CB PHE A 47 6.690 -3.983 -1.804 1.00 0.00 C ATOM 632 CG PHE A 47 6.114 -4.353 -3.141 1.00 0.00 C ATOM 633 CD1 PHE A 47 6.908 -4.942 -4.113 1.00 0.00 C ATOM 634 CD2 PHE A 47 4.780 -4.112 -3.426 1.00 0.00 C ATOM 635 CE1 PHE A 47 6.380 -5.282 -5.344 1.00 0.00 C ATOM 636 CE2 PHE A 47 4.247 -4.450 -4.656 1.00 0.00 C ATOM 637 CZ PHE A 47 5.048 -5.037 -5.616 1.00 0.00 C ATOM 0 H PHE A 47 4.867 -4.626 0.116 1.00 0.00 H new ATOM 0 HA PHE A 47 7.070 -6.034 -1.280 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.123 -3.148 -1.391 1.00 0.00 H new ATOM 0 HB3 PHE A 47 7.714 -3.636 -1.942 1.00 0.00 H new ATOM 0 HD1 PHE A 47 7.950 -5.137 -3.906 1.00 0.00 H new ATOM 0 HD2 PHE A 47 4.149 -3.655 -2.678 1.00 0.00 H new ATOM 0 HE1 PHE A 47 7.009 -5.739 -6.094 1.00 0.00 H new ATOM 0 HE2 PHE A 47 3.206 -4.255 -4.866 1.00 0.00 H new ATOM 0 HZ PHE A 47 4.634 -5.304 -6.577 1.00 0.00 H new ATOM 647 N LYS A 48 8.602 -5.629 0.602 1.00 0.00 N ATOM 648 CA LYS A 48 9.542 -5.421 1.698 1.00 0.00 C ATOM 649 C LYS A 48 10.610 -4.403 1.312 1.00 0.00 C ATOM 650 O LYS A 48 11.397 -4.632 0.393 1.00 0.00 O ATOM 651 CB LYS A 48 10.201 -6.745 2.090 1.00 0.00 C ATOM 652 CG LYS A 48 9.273 -7.690 2.834 1.00 0.00 C ATOM 653 CD LYS A 48 10.026 -8.886 3.392 1.00 0.00 C ATOM 654 CE LYS A 48 10.675 -8.562 4.729 1.00 0.00 C ATOM 655 NZ LYS A 48 11.370 -9.744 5.309 1.00 0.00 N ATOM 0 H LYS A 48 8.794 -6.454 0.034 1.00 0.00 H new ATOM 0 HA LYS A 48 8.987 -5.033 2.552 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.565 -7.240 1.190 1.00 0.00 H new ATOM 0 HB3 LYS A 48 11.071 -6.538 2.713 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.784 -7.155 3.648 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.488 -8.035 2.161 1.00 0.00 H new ATOM 0 HD2 LYS A 48 9.340 -9.725 3.513 1.00 0.00 H new ATOM 0 HD3 LYS A 48 10.791 -9.199 2.682 1.00 0.00 H new ATOM 0 HE2 LYS A 48 11.389 -7.749 4.598 1.00 0.00 H new ATOM 0 HE3 LYS A 48 9.915 -8.210 5.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 11.799 -9.482 6.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 10.684 -10.512 5.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 12.113 -10.065 4.656 1.00 0.00 H new ATOM 669 N VAL A 49 10.634 -3.279 2.022 1.00 0.00 N ATOM 670 CA VAL A 49 11.608 -2.227 1.755 1.00 0.00 C ATOM 671 C VAL A 49 12.175 -1.662 3.053 1.00 0.00 C ATOM 672 O VAL A 49 11.517 -1.649 4.093 1.00 0.00 O ATOM 673 CB VAL A 49 10.986 -1.081 0.937 1.00 0.00 C ATOM 674 CG1 VAL A 49 10.375 -1.613 -0.350 1.00 0.00 C ATOM 675 CG2 VAL A 49 9.946 -0.340 1.763 1.00 0.00 C ATOM 0 H VAL A 49 9.990 -3.074 2.786 1.00 0.00 H new ATOM 0 HA VAL A 49 12.413 -2.680 1.177 1.00 0.00 H new ATOM 0 HB VAL A 49 11.776 -0.378 0.673 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.940 -0.788 -0.915 1.00 0.00 H new ATOM 0 HG12 VAL A 49 11.149 -2.094 -0.948 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.597 -2.338 -0.111 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.517 0.467 1.169 1.00 0.00 H new ATOM 0 HG22 VAL A 49 9.157 -1.031 2.060 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.418 0.076 2.653 1.00 0.00 H new ATOM 685 N PRO A 50 13.426 -1.182 2.992 1.00 0.00 N ATOM 686 CA PRO A 50 14.109 -0.605 4.153 1.00 0.00 C ATOM 687 C PRO A 50 13.511 0.734 4.572 1.00 0.00 C ATOM 688 O PRO A 50 13.313 1.624 3.744 1.00 0.00 O ATOM 689 CB PRO A 50 15.547 -0.418 3.662 1.00 0.00 C ATOM 690 CG PRO A 50 15.429 -0.294 2.182 1.00 0.00 C ATOM 691 CD PRO A 50 14.269 -1.165 1.785 1.00 0.00 C ATOM 0 HA PRO A 50 14.024 -1.242 5.033 1.00 0.00 H new ATOM 0 HB2 PRO A 50 16.002 0.471 4.099 1.00 0.00 H new ATOM 0 HB3 PRO A 50 16.173 -1.266 3.940 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.257 0.742 1.890 1.00 0.00 H new ATOM 0 HG3 PRO A 50 16.346 -0.617 1.689 1.00 0.00 H new ATOM 0 HD2 PRO A 50 13.735 -0.756 0.927 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.595 -2.168 1.509 1.00 0.00 H new ATOM 699 N LYS A 51 13.225 0.872 5.862 1.00 0.00 N ATOM 700 CA LYS A 51 12.651 2.103 6.392 1.00 0.00 C ATOM 701 C LYS A 51 13.741 3.125 6.697 1.00 0.00 C ATOM 702 O LYS A 51 13.539 4.329 6.539 1.00 0.00 O ATOM 703 CB LYS A 51 11.843 1.810 7.658 1.00 0.00 C ATOM 704 CG LYS A 51 12.671 1.211 8.782 1.00 0.00 C ATOM 705 CD LYS A 51 12.117 1.590 10.145 1.00 0.00 C ATOM 706 CE LYS A 51 10.941 0.707 10.534 1.00 0.00 C ATOM 707 NZ LYS A 51 10.254 1.205 11.758 1.00 0.00 N ATOM 0 H LYS A 51 13.382 0.145 6.561 1.00 0.00 H new ATOM 0 HA LYS A 51 11.988 2.520 5.634 1.00 0.00 H new ATOM 0 HB2 LYS A 51 11.384 2.735 8.009 1.00 0.00 H new ATOM 0 HB3 LYS A 51 11.032 1.125 7.411 1.00 0.00 H new ATOM 0 HG2 LYS A 51 12.688 0.126 8.684 1.00 0.00 H new ATOM 0 HG3 LYS A 51 13.702 1.555 8.699 1.00 0.00 H new ATOM 0 HD2 LYS A 51 12.903 1.503 10.895 1.00 0.00 H new ATOM 0 HD3 LYS A 51 11.802 2.633 10.133 1.00 0.00 H new ATOM 0 HE2 LYS A 51 10.229 0.666 9.709 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.292 -0.311 10.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 9.459 0.576 11.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 10.926 1.220 12.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 9.897 2.167 11.589 1.00 0.00 H new ATOM 896 N THR A 65 13.138 -3.913 7.798 1.00 0.00 N ATOM 897 CA THR A 65 12.301 -4.117 6.623 1.00 0.00 C ATOM 898 C THR A 65 10.837 -3.830 6.934 1.00 0.00 C ATOM 899 O THR A 65 10.321 -4.236 7.975 1.00 0.00 O ATOM 900 CB THR A 65 12.427 -5.555 6.086 1.00 0.00 C ATOM 901 OG1 THR A 65 12.281 -6.493 7.158 1.00 0.00 O ATOM 902 CG2 THR A 65 13.772 -5.763 5.405 1.00 0.00 C ATOM 0 HA THR A 65 12.651 -3.420 5.861 1.00 0.00 H new ATOM 0 HB THR A 65 11.637 -5.715 5.352 1.00 0.00 H new ATOM 0 HG1 THR A 65 12.473 -6.049 8.010 1.00 0.00 H new ATOM 0 HG21 THR A 65 13.838 -6.786 5.034 1.00 0.00 H new ATOM 0 HG22 THR A 65 13.869 -5.068 4.571 1.00 0.00 H new ATOM 0 HG23 THR A 65 14.574 -5.585 6.121 1.00 0.00 H new ATOM 910 N VAL A 66 10.170 -3.126 6.024 1.00 0.00 N ATOM 911 CA VAL A 66 8.764 -2.786 6.200 1.00 0.00 C ATOM 912 C VAL A 66 7.961 -3.097 4.942 1.00 0.00 C ATOM 913 O VAL A 66 8.526 -3.340 3.876 1.00 0.00 O ATOM 914 CB VAL A 66 8.587 -1.297 6.554 1.00 0.00 C ATOM 915 CG1 VAL A 66 9.314 -0.965 7.848 1.00 0.00 C ATOM 916 CG2 VAL A 66 9.079 -0.417 5.415 1.00 0.00 C ATOM 0 H VAL A 66 10.582 -2.780 5.157 1.00 0.00 H new ATOM 0 HA VAL A 66 8.392 -3.395 7.024 1.00 0.00 H new ATOM 0 HB VAL A 66 7.525 -1.100 6.702 1.00 0.00 H new ATOM 0 HG11 VAL A 66 9.177 0.091 8.081 1.00 0.00 H new ATOM 0 HG12 VAL A 66 8.909 -1.571 8.659 1.00 0.00 H new ATOM 0 HG13 VAL A 66 10.377 -1.177 7.733 1.00 0.00 H new ATOM 0 HG21 VAL A 66 8.947 0.631 5.682 1.00 0.00 H new ATOM 0 HG22 VAL A 66 10.135 -0.614 5.233 1.00 0.00 H new ATOM 0 HG23 VAL A 66 8.508 -0.637 4.513 1.00 0.00 H new ATOM 926 N PHE A 67 6.638 -3.087 5.074 1.00 0.00 N ATOM 927 CA PHE A 67 5.756 -3.369 3.947 1.00 0.00 C ATOM 928 C PHE A 67 5.181 -2.078 3.370 1.00 0.00 C ATOM 929 O PHE A 67 4.547 -1.297 4.079 1.00 0.00 O ATOM 930 CB PHE A 67 4.620 -4.297 4.382 1.00 0.00 C ATOM 931 CG PHE A 67 5.053 -5.721 4.583 1.00 0.00 C ATOM 932 CD1 PHE A 67 5.659 -6.427 3.556 1.00 0.00 C ATOM 933 CD2 PHE A 67 4.855 -6.354 5.799 1.00 0.00 C ATOM 934 CE1 PHE A 67 6.057 -7.737 3.738 1.00 0.00 C ATOM 935 CE2 PHE A 67 5.252 -7.665 5.988 1.00 0.00 C ATOM 936 CZ PHE A 67 5.855 -8.357 4.956 1.00 0.00 C ATOM 0 H PHE A 67 6.154 -2.887 5.949 1.00 0.00 H new ATOM 0 HA PHE A 67 6.343 -3.862 3.172 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.190 -3.922 5.311 1.00 0.00 H new ATOM 0 HB3 PHE A 67 3.830 -4.268 3.631 1.00 0.00 H new ATOM 0 HD1 PHE A 67 5.822 -5.947 2.602 1.00 0.00 H new ATOM 0 HD2 PHE A 67 4.385 -5.817 6.609 1.00 0.00 H new ATOM 0 HE1 PHE A 67 6.526 -8.277 2.928 1.00 0.00 H new ATOM 0 HE2 PHE A 67 5.091 -8.147 6.941 1.00 0.00 H new ATOM 0 HZ PHE A 67 6.168 -9.380 5.101 1.00 0.00 H new ATOM 946 N VAL A 68 5.409 -1.862 2.079 1.00 0.00 N ATOM 947 CA VAL A 68 4.914 -0.667 1.405 1.00 0.00 C ATOM 948 C VAL A 68 4.057 -1.032 0.199 1.00 0.00 C ATOM 949 O VAL A 68 3.991 -2.194 -0.201 1.00 0.00 O ATOM 950 CB VAL A 68 6.072 0.237 0.943 1.00 0.00 C ATOM 951 CG1 VAL A 68 6.940 0.640 2.126 1.00 0.00 C ATOM 952 CG2 VAL A 68 6.902 -0.463 -0.122 1.00 0.00 C ATOM 0 H VAL A 68 5.933 -2.498 1.479 1.00 0.00 H new ATOM 0 HA VAL A 68 4.306 -0.124 2.129 1.00 0.00 H new ATOM 0 HB VAL A 68 5.650 1.142 0.506 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.753 1.278 1.780 1.00 0.00 H new ATOM 0 HG12 VAL A 68 6.336 1.183 2.852 1.00 0.00 H new ATOM 0 HG13 VAL A 68 7.354 -0.253 2.594 1.00 0.00 H new ATOM 0 HG21 VAL A 68 7.716 0.190 -0.437 1.00 0.00 H new ATOM 0 HG22 VAL A 68 7.315 -1.386 0.286 1.00 0.00 H new ATOM 0 HG23 VAL A 68 6.271 -0.696 -0.980 1.00 0.00 H new ATOM 962 N CYS A 69 3.401 -0.031 -0.378 1.00 0.00 N ATOM 963 CA CYS A 69 2.546 -0.244 -1.540 1.00 0.00 C ATOM 964 C CYS A 69 3.348 -0.131 -2.833 1.00 0.00 C ATOM 965 O CYS A 69 4.255 0.694 -2.943 1.00 0.00 O ATOM 966 CB CYS A 69 1.398 0.767 -1.548 1.00 0.00 C ATOM 967 SG CYS A 69 1.916 2.476 -1.908 1.00 0.00 S ATOM 0 H CYS A 69 3.445 0.937 -0.059 1.00 0.00 H new ATOM 0 HA CYS A 69 2.133 -1.251 -1.476 1.00 0.00 H new ATOM 0 HB2 CYS A 69 0.661 0.458 -2.289 1.00 0.00 H new ATOM 0 HB3 CYS A 69 0.902 0.746 -0.578 1.00 0.00 H new ATOM 0 HG CYS A 69 0.955 3.295 -1.598 1.00 0.00 H new ATOM 972 N ALA A 70 3.007 -0.965 -3.810 1.00 0.00 N ATOM 973 CA ALA A 70 3.693 -0.957 -5.096 1.00 0.00 C ATOM 974 C ALA A 70 4.033 0.465 -5.528 1.00 0.00 C ATOM 975 O ALA A 70 5.179 0.765 -5.863 1.00 0.00 O ATOM 976 CB ALA A 70 2.840 -1.642 -6.153 1.00 0.00 C ATOM 0 H ALA A 70 2.259 -1.655 -3.735 1.00 0.00 H new ATOM 0 HA ALA A 70 4.627 -1.508 -4.985 1.00 0.00 H new ATOM 0 HB1 ALA A 70 3.364 -1.629 -7.108 1.00 0.00 H new ATOM 0 HB2 ALA A 70 2.652 -2.674 -5.856 1.00 0.00 H new ATOM 0 HB3 ALA A 70 1.891 -1.115 -6.253 1.00 0.00 H new ATOM 982 N SER A 71 3.030 1.337 -5.519 1.00 0.00 N ATOM 983 CA SER A 71 3.223 2.727 -5.914 1.00 0.00 C ATOM 984 C SER A 71 4.467 3.313 -5.253 1.00 0.00 C ATOM 985 O SER A 71 5.241 4.031 -5.887 1.00 0.00 O ATOM 986 CB SER A 71 1.994 3.560 -5.542 1.00 0.00 C ATOM 987 OG SER A 71 2.062 4.853 -6.118 1.00 0.00 O ATOM 0 H SER A 71 2.076 1.105 -5.243 1.00 0.00 H new ATOM 0 HA SER A 71 3.360 2.756 -6.995 1.00 0.00 H new ATOM 0 HB2 SER A 71 1.091 3.054 -5.882 1.00 0.00 H new ATOM 0 HB3 SER A 71 1.923 3.645 -4.458 1.00 0.00 H new ATOM 0 HG SER A 71 1.265 5.365 -5.867 1.00 0.00 H new ATOM 993 N CYS A 72 4.653 3.001 -3.975 1.00 0.00 N ATOM 994 CA CYS A 72 5.801 3.495 -3.226 1.00 0.00 C ATOM 995 C CYS A 72 7.052 2.683 -3.549 1.00 0.00 C ATOM 996 O CYS A 72 8.044 3.220 -4.040 1.00 0.00 O ATOM 997 CB CYS A 72 5.519 3.440 -1.723 1.00 0.00 C ATOM 998 SG CYS A 72 4.266 4.636 -1.158 1.00 0.00 S ATOM 0 H CYS A 72 4.022 2.407 -3.436 1.00 0.00 H new ATOM 0 HA CYS A 72 5.975 4.530 -3.519 1.00 0.00 H new ATOM 0 HB2 CYS A 72 5.189 2.434 -1.462 1.00 0.00 H new ATOM 0 HB3 CYS A 72 6.448 3.621 -1.183 1.00 0.00 H new ATOM 0 HG CYS A 72 3.078 4.176 -1.418 1.00 0.00 H new ATOM 1003 N ASN A 73 6.996 1.384 -3.270 1.00 0.00 N ATOM 1004 CA ASN A 73 8.124 0.497 -3.531 1.00 0.00 C ATOM 1005 C ASN A 73 8.847 0.899 -4.812 1.00 0.00 C ATOM 1006 O ASN A 73 10.076 0.883 -4.874 1.00 0.00 O ATOM 1007 CB ASN A 73 7.646 -0.952 -3.635 1.00 0.00 C ATOM 1008 CG ASN A 73 8.780 -1.915 -3.932 1.00 0.00 C ATOM 1009 OD1 ASN A 73 9.295 -2.581 -3.034 1.00 0.00 O ATOM 1010 ND2 ASN A 73 9.174 -1.992 -5.198 1.00 0.00 N ATOM 0 H ASN A 73 6.182 0.923 -2.864 1.00 0.00 H new ATOM 0 HA ASN A 73 8.822 0.583 -2.699 1.00 0.00 H new ATOM 0 HB2 ASN A 73 7.163 -1.240 -2.701 1.00 0.00 H new ATOM 0 HB3 ASN A 73 6.893 -1.028 -4.420 1.00 0.00 H new ATOM 0 HD21 ASN A 73 9.932 -2.622 -5.459 1.00 0.00 H new ATOM 0 HD22 ASN A 73 8.718 -1.421 -5.910 1.00 0.00 H new ATOM 1017 N GLN A 74 8.076 1.259 -5.833 1.00 0.00 N ATOM 1018 CA GLN A 74 8.643 1.665 -7.113 1.00 0.00 C ATOM 1019 C GLN A 74 9.426 2.967 -6.973 1.00 0.00 C ATOM 1020 O GLN A 74 10.547 3.087 -7.468 1.00 0.00 O ATOM 1021 CB GLN A 74 7.536 1.831 -8.156 1.00 0.00 C ATOM 1022 CG GLN A 74 7.133 0.529 -8.828 1.00 0.00 C ATOM 1023 CD GLN A 74 6.361 -0.391 -7.902 1.00 0.00 C ATOM 1024 OE1 GLN A 74 6.912 -0.930 -6.942 1.00 0.00 O ATOM 1025 NE2 GLN A 74 5.077 -0.575 -8.187 1.00 0.00 N ATOM 0 H GLN A 74 7.057 1.278 -5.798 1.00 0.00 H new ATOM 0 HA GLN A 74 9.328 0.884 -7.442 1.00 0.00 H new ATOM 0 HB2 GLN A 74 6.660 2.269 -7.677 1.00 0.00 H new ATOM 0 HB3 GLN A 74 7.869 2.536 -8.918 1.00 0.00 H new ATOM 0 HG2 GLN A 74 6.524 0.750 -9.705 1.00 0.00 H new ATOM 0 HG3 GLN A 74 8.027 0.015 -9.182 1.00 0.00 H new ATOM 0 HE21 GLN A 74 4.661 -0.108 -8.993 1.00 0.00 H new ATOM 0 HE22 GLN A 74 4.506 -1.183 -7.600 1.00 0.00 H new ATOM 1034 N THR A 75 8.827 3.942 -6.296 1.00 0.00 N ATOM 1035 CA THR A 75 9.467 5.236 -6.093 1.00 0.00 C ATOM 1036 C THR A 75 10.673 5.113 -5.168 1.00 0.00 C ATOM 1037 O THR A 75 11.766 5.580 -5.491 1.00 0.00 O ATOM 1038 CB THR A 75 8.483 6.262 -5.501 1.00 0.00 C ATOM 1039 OG1 THR A 75 7.384 6.461 -6.398 1.00 0.00 O ATOM 1040 CG2 THR A 75 9.178 7.590 -5.239 1.00 0.00 C ATOM 0 H THR A 75 7.900 3.860 -5.879 1.00 0.00 H new ATOM 0 HA THR A 75 9.797 5.583 -7.072 1.00 0.00 H new ATOM 0 HB THR A 75 8.112 5.872 -4.553 1.00 0.00 H new ATOM 0 HG1 THR A 75 6.740 5.730 -6.293 1.00 0.00 H new ATOM 0 HG21 THR A 75 8.463 8.299 -4.821 1.00 0.00 H new ATOM 0 HG22 THR A 75 9.995 7.440 -4.533 1.00 0.00 H new ATOM 0 HG23 THR A 75 9.575 7.984 -6.175 1.00 0.00 H new ATOM 1048 N LEU A 76 10.468 4.483 -4.017 1.00 0.00 N ATOM 1049 CA LEU A 76 11.540 4.298 -3.045 1.00 0.00 C ATOM 1050 C LEU A 76 12.771 3.682 -3.701 1.00 0.00 C ATOM 1051 O LEU A 76 13.860 4.254 -3.661 1.00 0.00 O ATOM 1052 CB LEU A 76 11.063 3.410 -1.894 1.00 0.00 C ATOM 1053 CG LEU A 76 9.825 3.895 -1.139 1.00 0.00 C ATOM 1054 CD1 LEU A 76 9.328 2.822 -0.183 1.00 0.00 C ATOM 1055 CD2 LEU A 76 10.129 5.183 -0.388 1.00 0.00 C ATOM 0 H LEU A 76 9.570 4.092 -3.734 1.00 0.00 H new ATOM 0 HA LEU A 76 11.813 5.277 -2.652 1.00 0.00 H new ATOM 0 HB2 LEU A 76 10.856 2.416 -2.291 1.00 0.00 H new ATOM 0 HB3 LEU A 76 11.880 3.304 -1.181 1.00 0.00 H new ATOM 0 HG LEU A 76 9.037 4.099 -1.864 1.00 0.00 H new ATOM 0 HD11 LEU A 76 8.447 3.185 0.345 1.00 0.00 H new ATOM 0 HD12 LEU A 76 9.070 1.925 -0.746 1.00 0.00 H new ATOM 0 HD13 LEU A 76 10.111 2.586 0.537 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.237 5.514 0.144 1.00 0.00 H new ATOM 0 HD22 LEU A 76 10.933 5.006 0.327 1.00 0.00 H new ATOM 0 HD23 LEU A 76 10.436 5.953 -1.096 1.00 0.00 H new