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= 0.886 USER MOD Set 1.2: A 35 ASN : amide:sc= 0.484 K(o=-6.9,f=-8.7) USER MOD Set 1.3: A 36 CYS SG : rot -59:sc= -4.03! USER MOD Set 1.4: A 38 ASN : amide:sc= -3.87! C(o=-6.9!,f=-8.1!) USER MOD Set 1.5: A 69 CYS SG : rot 173:sc= -1.92! USER MOD Set 1.6: A 72 CYS SG : rot 92:sc= 1.5 USER MOD Set 2.1: A 16 ASN :FLIP amide:sc= -0.0459 F(o=-1.7,f=0.26) USER MOD Set 2.2: A 23 THR OG1 : rot -74:sc= 0.301 USER MOD Set 3.1: A 17 CYS SG : rot 171:sc= -1.69 USER MOD Set 3.2: A 20 CYS SG : rot 160:sc= -0.347 USER MOD Set 3.3: A 41 CYS SG : rot -149:sc= 2.49 USER MOD Set 3.4: A 44 CYS SG : rot 85:sc= 0.364 USER MOD Single : A 18 THR OG1 : rot 84:sc= 1.03 USER MOD Single : A 21 SER OG : rot 180:sc= 0 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 -34:sc= 0.563 USER MOD Single : A 45 CYS SG : rot -56:sc= -0.316 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+ 179:sc= 0 (180deg=-0.00282) USER MOD Single : A 65 THR OG1 : rot 33:sc= 0.286 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 73 ASN : amide:sc= -5.16! C(o=-5.2!,f=-6!) USER MOD Single : A 74 GLN : amide:sc= 0 X(o=0,f=-0.097) USER MOD Single : A 75 THR OG1 : rot 77:sc= 0.192 USER MOD ----------------------------------------------------------------- ATOM 194 N ASN A 16 -11.635 1.374 -1.095 1.00 0.00 N ATOM 195 CA ASN A 16 -10.939 0.389 -1.916 1.00 0.00 C ATOM 196 C ASN A 16 -9.448 0.706 -1.996 1.00 0.00 C ATOM 197 O ASN A 16 -9.038 1.857 -1.847 1.00 0.00 O ATOM 198 CB ASN A 16 -11.540 0.349 -3.322 1.00 0.00 C ATOM 199 CG ASN A 16 -13.041 0.563 -3.315 1.00 0.00 C ATOM 200 OD1 ASN A 16 -13.739 -0.165 -2.451 1.00 0.00 O flip ATOM 201 ND2 ASN A 16 -13.567 1.375 -4.077 1.00 0.00 N flip ATOM 0 HA ASN A 16 -11.061 -0.589 -1.449 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -11.069 1.116 -3.937 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.315 -0.613 -3.783 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.992 1.913 -4.725 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -14.578 1.509 -4.060 1.00 0.00 H new ATOM 208 N CYS A 17 -8.642 -0.324 -2.235 1.00 0.00 N ATOM 209 CA CYS A 17 -7.198 -0.157 -2.336 1.00 0.00 C ATOM 210 C CYS A 17 -6.849 1.065 -3.181 1.00 0.00 C ATOM 211 O CYS A 17 -7.609 1.460 -4.066 1.00 0.00 O ATOM 212 CB CYS A 17 -6.560 -1.409 -2.942 1.00 0.00 C ATOM 213 SG CYS A 17 -4.776 -1.249 -3.274 1.00 0.00 S ATOM 0 H CYS A 17 -8.965 -1.283 -2.362 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.804 -0.006 -1.331 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.719 -2.248 -2.265 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.072 -1.650 -3.874 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.290 -2.409 -3.602 1.00 0.00 H new ATOM 218 N THR A 18 -5.693 1.660 -2.902 1.00 0.00 N ATOM 219 CA THR A 18 -5.243 2.837 -3.634 1.00 0.00 C ATOM 220 C THR A 18 -4.285 2.454 -4.755 1.00 0.00 C ATOM 221 O THR A 18 -3.428 3.244 -5.150 1.00 0.00 O ATOM 222 CB THR A 18 -4.548 3.847 -2.702 1.00 0.00 C ATOM 223 OG1 THR A 18 -5.252 3.930 -1.458 1.00 0.00 O ATOM 224 CG2 THR A 18 -4.483 5.223 -3.347 1.00 0.00 C ATOM 0 H THR A 18 -5.052 1.346 -2.174 1.00 0.00 H new ATOM 0 HA THR A 18 -6.131 3.301 -4.062 1.00 0.00 H new ATOM 0 HB THR A 18 -3.531 3.500 -2.521 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.959 3.205 -0.867 1.00 0.00 H new ATOM 0 HG21 THR A 18 -3.988 5.919 -2.670 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.921 5.162 -4.279 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.493 5.575 -3.555 1.00 0.00 H new ATOM 232 N GLY A 19 -4.435 1.235 -5.265 1.00 0.00 N ATOM 233 CA GLY A 19 -3.575 0.768 -6.337 1.00 0.00 C ATOM 234 C GLY A 19 -4.337 0.004 -7.401 1.00 0.00 C ATOM 235 O GLY A 19 -4.313 0.369 -8.577 1.00 0.00 O ATOM 0 H GLY A 19 -5.137 0.563 -4.955 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.075 1.621 -6.795 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.797 0.128 -5.921 1.00 0.00 H new ATOM 239 N CYS A 20 -5.016 -1.062 -6.990 1.00 0.00 N ATOM 240 CA CYS A 20 -5.787 -1.883 -7.915 1.00 0.00 C ATOM 241 C CYS A 20 -7.285 -1.670 -7.712 1.00 0.00 C ATOM 242 O CYS A 20 -8.107 -2.268 -8.406 1.00 0.00 O ATOM 243 CB CYS A 20 -5.441 -3.361 -7.730 1.00 0.00 C ATOM 244 SG CYS A 20 -5.687 -3.975 -6.033 1.00 0.00 S ATOM 0 H CYS A 20 -5.048 -1.377 -6.021 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.529 -1.582 -8.930 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.051 -3.954 -8.412 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.401 -3.518 -8.015 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.787 -5.271 -6.051 1.00 0.00 H new ATOM 249 N SER A 21 -7.631 -0.815 -6.755 1.00 0.00 N ATOM 250 CA SER A 21 -9.029 -0.526 -6.458 1.00 0.00 C ATOM 251 C SER A 21 -9.753 -1.781 -5.978 1.00 0.00 C ATOM 252 O SER A 21 -10.958 -1.928 -6.176 1.00 0.00 O ATOM 253 CB SER A 21 -9.729 0.040 -7.694 1.00 0.00 C ATOM 254 OG SER A 21 -9.314 1.370 -7.952 1.00 0.00 O ATOM 0 H SER A 21 -6.963 -0.311 -6.172 1.00 0.00 H new ATOM 0 HA SER A 21 -9.059 0.217 -5.661 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.510 -0.587 -8.559 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.809 0.015 -7.548 1.00 0.00 H new ATOM 0 HG SER A 21 -9.775 1.708 -8.748 1.00 0.00 H new ATOM 260 N ALA A 22 -9.007 -2.682 -5.348 1.00 0.00 N ATOM 261 CA ALA A 22 -9.577 -3.923 -4.838 1.00 0.00 C ATOM 262 C ALA A 22 -10.353 -3.682 -3.548 1.00 0.00 C ATOM 263 O ALA A 22 -9.766 -3.446 -2.492 1.00 0.00 O ATOM 264 CB ALA A 22 -8.480 -4.953 -4.612 1.00 0.00 C ATOM 0 H ALA A 22 -8.007 -2.576 -5.178 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.274 -4.307 -5.583 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.919 -5.875 -4.231 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.972 -5.156 -5.555 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.762 -4.567 -3.888 1.00 0.00 H new ATOM 270 N THR A 23 -11.678 -3.742 -3.640 1.00 0.00 N ATOM 271 CA THR A 23 -12.535 -3.528 -2.481 1.00 0.00 C ATOM 272 C THR A 23 -12.283 -4.582 -1.409 1.00 0.00 C ATOM 273 O THR A 23 -11.964 -5.731 -1.717 1.00 0.00 O ATOM 274 CB THR A 23 -14.025 -3.555 -2.872 1.00 0.00 C ATOM 275 OG1 THR A 23 -14.253 -2.696 -3.994 1.00 0.00 O ATOM 276 CG2 THR A 23 -14.898 -3.116 -1.706 1.00 0.00 C ATOM 0 H THR A 23 -12.181 -3.937 -4.506 1.00 0.00 H new ATOM 0 HA THR A 23 -12.289 -2.543 -2.083 1.00 0.00 H new ATOM 0 HB THR A 23 -14.289 -4.578 -3.139 1.00 0.00 H new ATOM 0 HG1 THR A 23 -14.216 -1.761 -3.703 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.946 -3.143 -2.006 1.00 0.00 H new ATOM 0 HG22 THR A 23 -14.744 -3.789 -0.863 1.00 0.00 H new ATOM 0 HG23 THR A 23 -14.630 -2.101 -1.413 1.00 0.00 H new ATOM 394 N ARG A 30 -7.909 -4.644 4.663 1.00 0.00 N ATOM 395 CA ARG A 30 -7.478 -3.259 4.522 1.00 0.00 C ATOM 396 C ARG A 30 -6.078 -3.064 5.097 1.00 0.00 C ATOM 397 O ARG A 30 -5.916 -2.791 6.286 1.00 0.00 O ATOM 398 CB ARG A 30 -8.463 -2.322 5.224 1.00 0.00 C ATOM 399 CG ARG A 30 -8.544 -0.941 4.596 1.00 0.00 C ATOM 400 CD ARG A 30 -9.637 -0.871 3.542 1.00 0.00 C ATOM 401 NE ARG A 30 -10.922 -1.342 4.053 1.00 0.00 N ATOM 402 CZ ARG A 30 -11.754 -0.584 4.758 1.00 0.00 C ATOM 403 NH1 ARG A 30 -11.440 0.675 5.032 1.00 0.00 N ATOM 404 NH2 ARG A 30 -12.905 -1.084 5.189 1.00 0.00 N ATOM 0 HA ARG A 30 -7.453 -3.019 3.459 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.454 -2.776 5.212 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.172 -2.220 6.269 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.736 -0.199 5.371 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.585 -0.689 4.144 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.740 0.157 3.194 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.348 -1.472 2.680 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.195 -2.305 3.858 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.557 1.064 4.701 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.081 1.254 5.574 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -13.151 -2.051 4.979 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.543 -0.501 5.730 1.00 0.00 H new ATOM 418 N ARG A 31 -5.069 -3.207 4.244 1.00 0.00 N ATOM 419 CA ARG A 31 -3.682 -3.050 4.666 1.00 0.00 C ATOM 420 C ARG A 31 -3.250 -1.589 4.579 1.00 0.00 C ATOM 421 O ARG A 31 -3.699 -0.850 3.703 1.00 0.00 O ATOM 422 CB ARG A 31 -2.762 -3.917 3.805 1.00 0.00 C ATOM 423 CG ARG A 31 -2.537 -5.311 4.368 1.00 0.00 C ATOM 424 CD ARG A 31 -2.074 -6.279 3.291 1.00 0.00 C ATOM 425 NE ARG A 31 -1.422 -7.457 3.856 1.00 0.00 N ATOM 426 CZ ARG A 31 -2.080 -8.448 4.447 1.00 0.00 C ATOM 427 NH1 ARG A 31 -3.401 -8.404 4.547 1.00 0.00 N ATOM 428 NH2 ARG A 31 -1.416 -9.487 4.937 1.00 0.00 N ATOM 0 H ARG A 31 -5.186 -3.431 3.256 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.606 -3.373 5.704 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.188 -4.002 2.805 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.799 -3.417 3.700 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.793 -5.267 5.164 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.461 -5.677 4.815 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.930 -6.591 2.692 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -1.383 -5.770 2.619 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.406 -7.522 3.793 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.915 -7.608 4.170 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.904 -9.166 5.001 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.400 -9.525 4.860 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.922 -10.248 5.391 1.00 0.00 H new ATOM 442 N SER A 32 -2.377 -1.179 5.493 1.00 0.00 N ATOM 443 CA SER A 32 -1.887 0.194 5.522 1.00 0.00 C ATOM 444 C SER A 32 -0.412 0.253 5.137 1.00 0.00 C ATOM 445 O SER A 32 0.394 -0.559 5.591 1.00 0.00 O ATOM 446 CB SER A 32 -2.087 0.800 6.913 1.00 0.00 C ATOM 447 OG SER A 32 -3.455 1.084 7.153 1.00 0.00 O ATOM 0 H SER A 32 -1.994 -1.779 6.224 1.00 0.00 H new ATOM 0 HA SER A 32 -2.458 0.773 4.796 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.717 0.109 7.671 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.501 1.715 7.002 1.00 0.00 H new ATOM 0 HG SER A 32 -3.557 1.469 8.049 1.00 0.00 H new ATOM 453 N CYS A 33 -0.066 1.221 4.294 1.00 0.00 N ATOM 454 CA CYS A 33 1.311 1.388 3.845 1.00 0.00 C ATOM 455 C CYS A 33 2.201 1.867 4.988 1.00 0.00 C ATOM 456 O CYS A 33 1.711 2.329 6.019 1.00 0.00 O ATOM 457 CB CYS A 33 1.373 2.383 2.684 1.00 0.00 C ATOM 458 SG CYS A 33 3.006 2.487 1.882 1.00 0.00 S ATOM 0 H CYS A 33 -0.721 1.901 3.908 1.00 0.00 H new ATOM 0 HA CYS A 33 1.677 0.419 3.505 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.631 2.101 1.937 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.096 3.371 3.051 1.00 0.00 H new ATOM 0 HG CYS A 33 2.856 2.815 0.633 1.00 0.00 H new ATOM 463 N SER A 34 3.512 1.754 4.797 1.00 0.00 N ATOM 464 CA SER A 34 4.471 2.172 5.813 1.00 0.00 C ATOM 465 C SER A 34 5.070 3.532 5.468 1.00 0.00 C ATOM 466 O SER A 34 5.403 4.318 6.354 1.00 0.00 O ATOM 467 CB SER A 34 5.585 1.132 5.951 1.00 0.00 C ATOM 468 OG SER A 34 6.457 1.458 7.020 1.00 0.00 O ATOM 0 H SER A 34 3.934 1.377 3.948 1.00 0.00 H new ATOM 0 HA SER A 34 3.943 2.257 6.763 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.149 0.148 6.120 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.150 1.074 5.021 1.00 0.00 H new ATOM 0 HG SER A 34 6.575 0.674 7.596 1.00 0.00 H new ATOM 474 N ASN A 35 5.202 3.802 4.173 1.00 0.00 N ATOM 475 CA ASN A 35 5.761 5.067 3.710 1.00 0.00 C ATOM 476 C ASN A 35 4.681 6.142 3.631 1.00 0.00 C ATOM 477 O ASN A 35 4.614 7.034 4.477 1.00 0.00 O ATOM 478 CB ASN A 35 6.418 4.886 2.340 1.00 0.00 C ATOM 479 CG ASN A 35 6.876 6.202 1.740 1.00 0.00 C ATOM 480 OD1 ASN A 35 7.468 7.036 2.425 1.00 0.00 O ATOM 481 ND2 ASN A 35 6.602 6.393 0.455 1.00 0.00 N ATOM 0 H ASN A 35 4.930 3.162 3.427 1.00 0.00 H new ATOM 0 HA ASN A 35 6.516 5.388 4.428 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.273 4.216 2.436 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.712 4.407 1.662 1.00 0.00 H new ATOM 0 HD21 ASN A 35 6.885 7.259 -0.003 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.109 5.673 -0.074 1.00 0.00 H new ATOM 488 N CYS A 36 3.837 6.051 2.608 1.00 0.00 N ATOM 489 CA CYS A 36 2.760 7.014 2.417 1.00 0.00 C ATOM 490 C CYS A 36 1.731 6.910 3.539 1.00 0.00 C ATOM 491 O CYS A 36 1.159 7.912 3.966 1.00 0.00 O ATOM 492 CB CYS A 36 2.081 6.790 1.065 1.00 0.00 C ATOM 493 SG CYS A 36 1.055 5.287 0.988 1.00 0.00 S ATOM 0 H CYS A 36 3.879 5.319 1.899 1.00 0.00 H new ATOM 0 HA CYS A 36 3.193 8.014 2.437 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.458 7.654 0.836 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.846 6.735 0.291 1.00 0.00 H new ATOM 0 HG CYS A 36 1.793 4.245 1.233 1.00 0.00 H new ATOM 498 N GLY A 37 1.502 5.689 4.012 1.00 0.00 N ATOM 499 CA GLY A 37 0.543 5.475 5.080 1.00 0.00 C ATOM 500 C GLY A 37 -0.889 5.472 4.582 1.00 0.00 C ATOM 501 O GLY A 37 -1.789 5.970 5.256 1.00 0.00 O ATOM 0 H GLY A 37 1.963 4.844 3.675 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.756 4.525 5.570 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.661 6.255 5.832 1.00 0.00 H new ATOM 505 N ASN A 38 -1.100 4.910 3.396 1.00 0.00 N ATOM 506 CA ASN A 38 -2.432 4.846 2.806 1.00 0.00 C ATOM 507 C ASN A 38 -2.973 3.420 2.837 1.00 0.00 C ATOM 508 O ASN A 38 -2.287 2.494 3.271 1.00 0.00 O ATOM 509 CB ASN A 38 -2.400 5.360 1.365 1.00 0.00 C ATOM 510 CG ASN A 38 -1.631 6.661 1.233 1.00 0.00 C ATOM 511 OD1 ASN A 38 -1.447 7.388 2.209 1.00 0.00 O ATOM 512 ND2 ASN A 38 -1.179 6.960 0.021 1.00 0.00 N ATOM 0 H ASN A 38 -0.365 4.492 2.825 1.00 0.00 H new ATOM 0 HA ASN A 38 -3.094 5.480 3.396 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.946 4.606 0.723 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -3.421 5.507 1.011 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -0.656 7.822 -0.130 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -1.355 6.327 -0.759 1.00 0.00 H new ATOM 519 N SER A 39 -4.207 3.250 2.372 1.00 0.00 N ATOM 520 CA SER A 39 -4.841 1.938 2.349 1.00 0.00 C ATOM 521 C SER A 39 -4.451 1.168 1.091 1.00 0.00 C ATOM 522 O SER A 39 -4.277 1.752 0.021 1.00 0.00 O ATOM 523 CB SER A 39 -6.363 2.082 2.422 1.00 0.00 C ATOM 524 OG SER A 39 -6.742 2.971 3.458 1.00 0.00 O ATOM 0 H SER A 39 -4.787 4.005 2.006 1.00 0.00 H new ATOM 0 HA SER A 39 -4.494 1.379 3.218 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.743 2.447 1.468 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.816 1.105 2.593 1.00 0.00 H new ATOM 0 HG SER A 39 -7.719 3.047 3.483 1.00 0.00 H new ATOM 530 N PHE A 40 -4.316 -0.147 1.227 1.00 0.00 N ATOM 531 CA PHE A 40 -3.946 -0.998 0.103 1.00 0.00 C ATOM 532 C PHE A 40 -4.357 -2.445 0.358 1.00 0.00 C ATOM 533 O PHE A 40 -4.726 -2.811 1.474 1.00 0.00 O ATOM 534 CB PHE A 40 -2.439 -0.921 -0.148 1.00 0.00 C ATOM 535 CG PHE A 40 -1.982 0.420 -0.648 1.00 0.00 C ATOM 536 CD1 PHE A 40 -2.152 0.773 -1.976 1.00 0.00 C ATOM 537 CD2 PHE A 40 -1.382 1.326 0.211 1.00 0.00 C ATOM 538 CE1 PHE A 40 -1.733 2.007 -2.439 1.00 0.00 C ATOM 539 CE2 PHE A 40 -0.961 2.561 -0.246 1.00 0.00 C ATOM 540 CZ PHE A 40 -1.136 2.901 -1.573 1.00 0.00 C ATOM 0 H PHE A 40 -4.457 -0.646 2.105 1.00 0.00 H new ATOM 0 HA PHE A 40 -4.473 -0.639 -0.781 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -1.912 -1.153 0.778 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -2.160 -1.685 -0.874 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.617 0.077 -2.658 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.241 1.065 1.249 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -1.873 2.271 -3.477 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.496 3.259 0.434 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.806 3.865 -1.933 1.00 0.00 H new ATOM 550 N CYS A 41 -4.291 -3.265 -0.686 1.00 0.00 N ATOM 551 CA CYS A 41 -4.657 -4.673 -0.578 1.00 0.00 C ATOM 552 C CYS A 41 -3.458 -5.515 -0.152 1.00 0.00 C ATOM 553 O CYS A 41 -2.377 -4.988 0.107 1.00 0.00 O ATOM 554 CB CYS A 41 -5.206 -5.183 -1.912 1.00 0.00 C ATOM 555 SG CYS A 41 -4.018 -5.086 -3.289 1.00 0.00 S ATOM 0 H CYS A 41 -3.987 -2.979 -1.617 1.00 0.00 H new ATOM 0 HA CYS A 41 -5.431 -4.764 0.184 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.522 -6.219 -1.791 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.095 -4.607 -2.171 1.00 0.00 H new ATOM 0 HG CYS A 41 -4.660 -4.892 -4.403 1.00 0.00 H new ATOM 560 N SER A 42 -3.659 -6.827 -0.083 1.00 0.00 N ATOM 561 CA SER A 42 -2.596 -7.743 0.314 1.00 0.00 C ATOM 562 C SER A 42 -1.691 -8.071 -0.869 1.00 0.00 C ATOM 563 O SER A 42 -0.781 -8.893 -0.760 1.00 0.00 O ATOM 564 CB SER A 42 -3.191 -9.031 0.888 1.00 0.00 C ATOM 565 OG SER A 42 -2.180 -9.864 1.427 1.00 0.00 O ATOM 0 H SER A 42 -4.548 -7.279 -0.297 1.00 0.00 H new ATOM 0 HA SER A 42 -1.997 -7.254 1.082 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.916 -8.786 1.664 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.729 -9.567 0.106 1.00 0.00 H new ATOM 0 HG SER A 42 -1.363 -9.774 0.893 1.00 0.00 H new ATOM 571 N ARG A 43 -1.948 -7.421 -2.000 1.00 0.00 N ATOM 572 CA ARG A 43 -1.158 -7.644 -3.205 1.00 0.00 C ATOM 573 C ARG A 43 -0.305 -6.421 -3.530 1.00 0.00 C ATOM 574 O ARG A 43 0.749 -6.534 -4.155 1.00 0.00 O ATOM 575 CB ARG A 43 -2.073 -7.969 -4.387 1.00 0.00 C ATOM 576 CG ARG A 43 -1.416 -8.844 -5.443 1.00 0.00 C ATOM 577 CD ARG A 43 -1.965 -8.550 -6.830 1.00 0.00 C ATOM 578 NE ARG A 43 -1.019 -8.912 -7.882 1.00 0.00 N ATOM 579 CZ ARG A 43 -0.997 -8.339 -9.080 1.00 0.00 C ATOM 580 NH1 ARG A 43 -1.866 -7.382 -9.377 1.00 0.00 N ATOM 581 NH2 ARG A 43 -0.105 -8.723 -9.984 1.00 0.00 N ATOM 0 H ARG A 43 -2.697 -6.736 -2.107 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.495 -8.490 -3.023 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.967 -8.471 -4.016 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -2.399 -7.038 -4.850 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -0.339 -8.679 -5.435 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.580 -9.894 -5.201 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.896 -9.099 -6.975 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -2.205 -7.490 -6.908 1.00 0.00 H new ATOM 0 HE ARG A 43 -0.338 -9.645 -7.686 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -2.553 -7.084 -8.685 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.847 -6.944 -10.298 1.00 0.00 H new ATOM 0 HH21 ARG A 43 0.565 -9.459 -9.759 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -0.089 -8.282 -10.904 1.00 0.00 H new ATOM 595 N CYS A 44 -0.769 -5.252 -3.101 1.00 0.00 N ATOM 596 CA CYS A 44 -0.052 -4.007 -3.346 1.00 0.00 C ATOM 597 C CYS A 44 0.854 -3.660 -2.168 1.00 0.00 C ATOM 598 O CYS A 44 1.958 -3.146 -2.351 1.00 0.00 O ATOM 599 CB CYS A 44 -1.039 -2.865 -3.598 1.00 0.00 C ATOM 600 SG CYS A 44 -1.905 -2.971 -5.198 1.00 0.00 S ATOM 0 H CYS A 44 -1.640 -5.141 -2.581 1.00 0.00 H new ATOM 0 HA CYS A 44 0.569 -4.143 -4.232 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.778 -2.854 -2.797 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.502 -1.918 -3.549 1.00 0.00 H new ATOM 0 HG CYS A 44 -2.940 -3.749 -5.081 1.00 0.00 H new ATOM 605 N CYS A 45 0.379 -3.944 -0.961 1.00 0.00 N ATOM 606 CA CYS A 45 1.145 -3.662 0.248 1.00 0.00 C ATOM 607 C CYS A 45 1.976 -4.873 0.660 1.00 0.00 C ATOM 608 O CYS A 45 2.056 -5.212 1.841 1.00 0.00 O ATOM 609 CB CYS A 45 0.208 -3.260 1.388 1.00 0.00 C ATOM 610 SG CYS A 45 1.060 -2.704 2.883 1.00 0.00 S ATOM 0 H CYS A 45 -0.533 -4.369 -0.793 1.00 0.00 H new ATOM 0 HA CYS A 45 1.822 -2.835 0.035 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.449 -2.463 1.040 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.427 -4.110 1.639 1.00 0.00 H new ATOM 0 HG CYS A 45 1.874 -3.633 3.290 1.00 0.00 H new ATOM 616 N SER A 46 2.594 -5.522 -0.322 1.00 0.00 N ATOM 617 CA SER A 46 3.415 -6.698 -0.063 1.00 0.00 C ATOM 618 C SER A 46 4.841 -6.486 -0.561 1.00 0.00 C ATOM 619 O SER A 46 5.474 -7.406 -1.079 1.00 0.00 O ATOM 620 CB SER A 46 2.806 -7.930 -0.736 1.00 0.00 C ATOM 621 OG SER A 46 3.129 -9.112 -0.025 1.00 0.00 O ATOM 0 H SER A 46 2.541 -5.253 -1.304 1.00 0.00 H new ATOM 0 HA SER A 46 3.445 -6.859 1.015 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.723 -7.820 -0.791 1.00 0.00 H new ATOM 0 HB3 SER A 46 3.171 -8.007 -1.760 1.00 0.00 H new ATOM 0 HG SER A 46 2.727 -9.884 -0.475 1.00 0.00 H new ATOM 627 N PHE A 47 5.342 -5.265 -0.399 1.00 0.00 N ATOM 628 CA PHE A 47 6.693 -4.929 -0.833 1.00 0.00 C ATOM 629 C PHE A 47 7.586 -4.615 0.364 1.00 0.00 C ATOM 630 O PHE A 47 7.405 -3.602 1.039 1.00 0.00 O ATOM 631 CB PHE A 47 6.663 -3.735 -1.788 1.00 0.00 C ATOM 632 CG PHE A 47 6.137 -4.073 -3.154 1.00 0.00 C ATOM 633 CD1 PHE A 47 6.982 -4.576 -4.131 1.00 0.00 C ATOM 634 CD2 PHE A 47 4.799 -3.888 -3.462 1.00 0.00 C ATOM 635 CE1 PHE A 47 6.501 -4.887 -5.388 1.00 0.00 C ATOM 636 CE2 PHE A 47 4.313 -4.197 -4.718 1.00 0.00 C ATOM 637 CZ PHE A 47 5.165 -4.699 -5.682 1.00 0.00 C ATOM 0 H PHE A 47 4.832 -4.492 0.030 1.00 0.00 H new ATOM 0 HA PHE A 47 7.105 -5.792 -1.355 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.046 -2.948 -1.354 1.00 0.00 H new ATOM 0 HB3 PHE A 47 7.671 -3.332 -1.885 1.00 0.00 H new ATOM 0 HD1 PHE A 47 8.028 -4.726 -3.907 1.00 0.00 H new ATOM 0 HD2 PHE A 47 4.128 -3.498 -2.711 1.00 0.00 H new ATOM 0 HE1 PHE A 47 7.170 -5.277 -6.141 1.00 0.00 H new ATOM 0 HE2 PHE A 47 3.268 -4.046 -4.946 1.00 0.00 H new ATOM 0 HZ PHE A 47 4.787 -4.944 -6.664 1.00 0.00 H new ATOM 647 N LYS A 48 8.550 -5.493 0.622 1.00 0.00 N ATOM 648 CA LYS A 48 9.472 -5.311 1.736 1.00 0.00 C ATOM 649 C LYS A 48 10.529 -4.263 1.402 1.00 0.00 C ATOM 650 O LYS A 48 11.213 -4.360 0.383 1.00 0.00 O ATOM 651 CB LYS A 48 10.148 -6.638 2.087 1.00 0.00 C ATOM 652 CG LYS A 48 9.341 -7.496 3.047 1.00 0.00 C ATOM 653 CD LYS A 48 10.196 -8.583 3.677 1.00 0.00 C ATOM 654 CE LYS A 48 9.699 -8.947 5.068 1.00 0.00 C ATOM 655 NZ LYS A 48 10.449 -10.099 5.641 1.00 0.00 N ATOM 0 H LYS A 48 8.713 -6.338 0.074 1.00 0.00 H new ATOM 0 HA LYS A 48 8.899 -4.963 2.596 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.324 -7.200 1.170 1.00 0.00 H new ATOM 0 HB3 LYS A 48 11.124 -6.434 2.528 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.916 -6.867 3.829 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.506 -7.951 2.515 1.00 0.00 H new ATOM 0 HD2 LYS A 48 10.186 -9.469 3.042 1.00 0.00 H new ATOM 0 HD3 LYS A 48 11.231 -8.245 3.736 1.00 0.00 H new ATOM 0 HE2 LYS A 48 9.799 -8.084 5.727 1.00 0.00 H new ATOM 0 HE3 LYS A 48 8.638 -9.191 5.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 10.081 -10.316 6.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 10.333 -10.929 5.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 11.458 -9.857 5.709 1.00 0.00 H new ATOM 669 N VAL A 49 10.659 -3.263 2.268 1.00 0.00 N ATOM 670 CA VAL A 49 11.634 -2.198 2.066 1.00 0.00 C ATOM 671 C VAL A 49 12.103 -1.622 3.397 1.00 0.00 C ATOM 672 O VAL A 49 11.379 -1.627 4.393 1.00 0.00 O ATOM 673 CB VAL A 49 11.055 -1.062 1.203 1.00 0.00 C ATOM 674 CG1 VAL A 49 10.739 -1.563 -0.198 1.00 0.00 C ATOM 675 CG2 VAL A 49 9.815 -0.474 1.859 1.00 0.00 C ATOM 0 H VAL A 49 10.101 -3.168 3.117 1.00 0.00 H new ATOM 0 HA VAL A 49 12.483 -2.642 1.546 1.00 0.00 H new ATOM 0 HB VAL A 49 11.804 -0.274 1.121 1.00 0.00 H new ATOM 0 HG11 VAL A 49 10.331 -0.746 -0.793 1.00 0.00 H new ATOM 0 HG12 VAL A 49 11.651 -1.933 -0.667 1.00 0.00 H new ATOM 0 HG13 VAL A 49 10.008 -2.370 -0.140 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.419 0.328 1.236 1.00 0.00 H new ATOM 0 HG22 VAL A 49 9.060 -1.252 1.973 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.076 -0.076 2.839 1.00 0.00 H new ATOM 685 N PRO A 50 13.343 -1.112 3.417 1.00 0.00 N ATOM 686 CA PRO A 50 13.937 -0.521 4.621 1.00 0.00 C ATOM 687 C PRO A 50 13.281 0.802 5.000 1.00 0.00 C ATOM 688 O PRO A 50 13.171 1.712 4.178 1.00 0.00 O ATOM 689 CB PRO A 50 15.398 -0.299 4.223 1.00 0.00 C ATOM 690 CG PRO A 50 15.372 -0.174 2.739 1.00 0.00 C ATOM 691 CD PRO A 50 14.262 -1.072 2.267 1.00 0.00 C ATOM 0 HA PRO A 50 13.812 -1.161 5.494 1.00 0.00 H new ATOM 0 HB2 PRO A 50 15.803 0.599 4.689 1.00 0.00 H new ATOM 0 HB3 PRO A 50 16.025 -1.132 4.539 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.194 0.858 2.437 1.00 0.00 H new ATOM 0 HG3 PRO A 50 16.326 -0.473 2.305 1.00 0.00 H new ATOM 0 HD2 PRO A 50 13.775 -0.674 1.377 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.630 -2.066 2.012 1.00 0.00 H new ATOM 699 N LYS A 51 12.846 0.904 6.252 1.00 0.00 N ATOM 700 CA LYS A 51 12.202 2.117 6.742 1.00 0.00 C ATOM 701 C LYS A 51 13.237 3.189 7.067 1.00 0.00 C ATOM 702 O LYS A 51 13.011 4.376 6.829 1.00 0.00 O ATOM 703 CB LYS A 51 11.366 1.807 7.986 1.00 0.00 C ATOM 704 CG LYS A 51 12.127 1.045 9.057 1.00 0.00 C ATOM 705 CD LYS A 51 11.542 1.289 10.438 1.00 0.00 C ATOM 706 CE LYS A 51 10.233 0.539 10.629 1.00 0.00 C ATOM 707 NZ LYS A 51 10.456 -0.909 10.893 1.00 0.00 N ATOM 0 H LYS A 51 12.928 0.161 6.946 1.00 0.00 H new ATOM 0 HA LYS A 51 11.548 2.495 5.956 1.00 0.00 H new ATOM 0 HB2 LYS A 51 10.999 2.742 8.409 1.00 0.00 H new ATOM 0 HB3 LYS A 51 10.492 1.226 7.691 1.00 0.00 H new ATOM 0 HG2 LYS A 51 12.101 -0.022 8.833 1.00 0.00 H new ATOM 0 HG3 LYS A 51 13.174 1.348 9.046 1.00 0.00 H new ATOM 0 HD2 LYS A 51 12.257 0.974 11.198 1.00 0.00 H new ATOM 0 HD3 LYS A 51 11.375 2.357 10.580 1.00 0.00 H new ATOM 0 HE2 LYS A 51 9.681 0.979 11.460 1.00 0.00 H new ATOM 0 HE3 LYS A 51 9.615 0.655 9.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 9.540 -1.381 11.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 10.946 -1.338 10.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 11.038 -1.020 11.747 1.00 0.00 H new ATOM 896 N THR A 65 12.663 -4.174 7.919 1.00 0.00 N ATOM 897 CA THR A 65 11.927 -4.350 6.674 1.00 0.00 C ATOM 898 C THR A 65 10.434 -4.121 6.881 1.00 0.00 C ATOM 899 O THR A 65 9.806 -4.772 7.715 1.00 0.00 O ATOM 900 CB THR A 65 12.142 -5.758 6.088 1.00 0.00 C ATOM 901 OG1 THR A 65 11.754 -6.751 7.044 1.00 0.00 O ATOM 902 CG2 THR A 65 13.598 -5.965 5.698 1.00 0.00 C ATOM 0 HA THR A 65 12.312 -3.610 5.972 1.00 0.00 H new ATOM 0 HB THR A 65 11.525 -5.854 5.194 1.00 0.00 H new ATOM 0 HG1 THR A 65 11.005 -6.415 7.580 1.00 0.00 H new ATOM 0 HG21 THR A 65 13.726 -6.966 5.287 1.00 0.00 H new ATOM 0 HG22 THR A 65 13.883 -5.226 4.949 1.00 0.00 H new ATOM 0 HG23 THR A 65 14.230 -5.851 6.579 1.00 0.00 H new ATOM 910 N VAL A 66 9.871 -3.191 6.116 1.00 0.00 N ATOM 911 CA VAL A 66 8.451 -2.877 6.215 1.00 0.00 C ATOM 912 C VAL A 66 7.743 -3.110 4.885 1.00 0.00 C ATOM 913 O VAL A 66 8.383 -3.216 3.839 1.00 0.00 O ATOM 914 CB VAL A 66 8.227 -1.418 6.654 1.00 0.00 C ATOM 915 CG1 VAL A 66 8.807 -1.182 8.040 1.00 0.00 C ATOM 916 CG2 VAL A 66 8.836 -0.458 5.643 1.00 0.00 C ATOM 0 H VAL A 66 10.377 -2.642 5.421 1.00 0.00 H new ATOM 0 HA VAL A 66 8.032 -3.543 6.969 1.00 0.00 H new ATOM 0 HB VAL A 66 7.154 -1.231 6.698 1.00 0.00 H new ATOM 0 HG11 VAL A 66 8.639 -0.146 8.333 1.00 0.00 H new ATOM 0 HG12 VAL A 66 8.321 -1.845 8.756 1.00 0.00 H new ATOM 0 HG13 VAL A 66 9.878 -1.386 8.026 1.00 0.00 H new ATOM 0 HG21 VAL A 66 8.668 0.568 5.969 1.00 0.00 H new ATOM 0 HG22 VAL A 66 9.907 -0.643 5.565 1.00 0.00 H new ATOM 0 HG23 VAL A 66 8.369 -0.610 4.670 1.00 0.00 H new ATOM 926 N PHE A 67 6.417 -3.189 4.932 1.00 0.00 N ATOM 927 CA PHE A 67 5.621 -3.410 3.731 1.00 0.00 C ATOM 928 C PHE A 67 5.071 -2.092 3.193 1.00 0.00 C ATOM 929 O PHE A 67 4.479 -1.305 3.931 1.00 0.00 O ATOM 930 CB PHE A 67 4.469 -4.373 4.026 1.00 0.00 C ATOM 931 CG PHE A 67 4.925 -5.753 4.408 1.00 0.00 C ATOM 932 CD1 PHE A 67 5.563 -6.565 3.485 1.00 0.00 C ATOM 933 CD2 PHE A 67 4.715 -6.236 5.689 1.00 0.00 C ATOM 934 CE1 PHE A 67 5.983 -7.836 3.834 1.00 0.00 C ATOM 935 CE2 PHE A 67 5.132 -7.505 6.044 1.00 0.00 C ATOM 936 CZ PHE A 67 5.768 -8.306 5.115 1.00 0.00 C ATOM 0 H PHE A 67 5.871 -3.103 5.789 1.00 0.00 H new ATOM 0 HA PHE A 67 6.268 -3.851 2.973 1.00 0.00 H new ATOM 0 HB2 PHE A 67 3.861 -3.963 4.833 1.00 0.00 H new ATOM 0 HB3 PHE A 67 3.828 -4.441 3.147 1.00 0.00 H new ATOM 0 HD1 PHE A 67 5.734 -6.202 2.482 1.00 0.00 H new ATOM 0 HD2 PHE A 67 4.219 -5.614 6.419 1.00 0.00 H new ATOM 0 HE1 PHE A 67 6.479 -8.460 3.105 1.00 0.00 H new ATOM 0 HE2 PHE A 67 4.961 -7.870 7.046 1.00 0.00 H new ATOM 0 HZ PHE A 67 6.096 -9.297 5.390 1.00 0.00 H new ATOM 946 N VAL A 68 5.272 -1.858 1.900 1.00 0.00 N ATOM 947 CA VAL A 68 4.797 -0.636 1.261 1.00 0.00 C ATOM 948 C VAL A 68 3.927 -0.952 0.050 1.00 0.00 C ATOM 949 O VAL A 68 3.876 -2.093 -0.412 1.00 0.00 O ATOM 950 CB VAL A 68 5.970 0.258 0.817 1.00 0.00 C ATOM 951 CG1 VAL A 68 6.671 0.857 2.027 1.00 0.00 C ATOM 952 CG2 VAL A 68 6.947 -0.532 -0.039 1.00 0.00 C ATOM 0 H VAL A 68 5.761 -2.499 1.274 1.00 0.00 H new ATOM 0 HA VAL A 68 4.203 -0.102 2.002 1.00 0.00 H new ATOM 0 HB VAL A 68 5.574 1.076 0.214 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.497 1.486 1.695 1.00 0.00 H new ATOM 0 HG12 VAL A 68 5.963 1.459 2.597 1.00 0.00 H new ATOM 0 HG13 VAL A 68 7.056 0.056 2.658 1.00 0.00 H new ATOM 0 HG21 VAL A 68 7.769 0.115 -0.344 1.00 0.00 H new ATOM 0 HG22 VAL A 68 7.339 -1.371 0.536 1.00 0.00 H new ATOM 0 HG23 VAL A 68 6.434 -0.908 -0.924 1.00 0.00 H new ATOM 962 N CYS A 69 3.243 0.065 -0.462 1.00 0.00 N ATOM 963 CA CYS A 69 2.374 -0.102 -1.621 1.00 0.00 C ATOM 964 C CYS A 69 3.164 0.036 -2.918 1.00 0.00 C ATOM 965 O CYS A 69 4.051 0.883 -3.030 1.00 0.00 O ATOM 966 CB CYS A 69 1.241 0.926 -1.588 1.00 0.00 C ATOM 967 SG CYS A 69 1.778 2.634 -1.927 1.00 0.00 S ATOM 0 H CYS A 69 3.274 1.015 -0.092 1.00 0.00 H new ATOM 0 HA CYS A 69 1.947 -1.104 -1.582 1.00 0.00 H new ATOM 0 HB2 CYS A 69 0.485 0.642 -2.320 1.00 0.00 H new ATOM 0 HB3 CYS A 69 0.764 0.894 -0.609 1.00 0.00 H new ATOM 0 HG CYS A 69 0.736 3.407 -2.016 1.00 0.00 H new ATOM 972 N ALA A 70 2.836 -0.801 -3.897 1.00 0.00 N ATOM 973 CA ALA A 70 3.513 -0.771 -5.187 1.00 0.00 C ATOM 974 C ALA A 70 3.900 0.653 -5.571 1.00 0.00 C ATOM 975 O ALA A 70 5.069 0.942 -5.827 1.00 0.00 O ATOM 976 CB ALA A 70 2.630 -1.388 -6.261 1.00 0.00 C ATOM 0 H ALA A 70 2.105 -1.508 -3.821 1.00 0.00 H new ATOM 0 HA ALA A 70 4.428 -1.358 -5.103 1.00 0.00 H new ATOM 0 HB1 ALA A 70 3.148 -1.359 -7.219 1.00 0.00 H new ATOM 0 HB2 ALA A 70 2.408 -2.423 -6.000 1.00 0.00 H new ATOM 0 HB3 ALA A 70 1.699 -0.825 -6.335 1.00 0.00 H new ATOM 982 N SER A 71 2.911 1.540 -5.610 1.00 0.00 N ATOM 983 CA SER A 71 3.147 2.934 -5.968 1.00 0.00 C ATOM 984 C SER A 71 4.419 3.456 -5.307 1.00 0.00 C ATOM 985 O SER A 71 5.230 4.132 -5.941 1.00 0.00 O ATOM 986 CB SER A 71 1.953 3.797 -5.556 1.00 0.00 C ATOM 987 OG SER A 71 2.229 5.174 -5.750 1.00 0.00 O ATOM 0 H SER A 71 1.938 1.318 -5.398 1.00 0.00 H new ATOM 0 HA SER A 71 3.271 2.990 -7.049 1.00 0.00 H new ATOM 0 HB2 SER A 71 1.076 3.513 -6.138 1.00 0.00 H new ATOM 0 HB3 SER A 71 1.713 3.615 -4.509 1.00 0.00 H new ATOM 0 HG SER A 71 1.450 5.705 -5.481 1.00 0.00 H new ATOM 993 N CYS A 72 4.588 3.136 -4.028 1.00 0.00 N ATOM 994 CA CYS A 72 5.760 3.572 -3.279 1.00 0.00 C ATOM 995 C CYS A 72 6.966 2.692 -3.596 1.00 0.00 C ATOM 996 O CYS A 72 8.013 3.184 -4.017 1.00 0.00 O ATOM 997 CB CYS A 72 5.472 3.540 -1.777 1.00 0.00 C ATOM 998 SG CYS A 72 4.191 4.719 -1.241 1.00 0.00 S ATOM 0 H CYS A 72 3.928 2.576 -3.489 1.00 0.00 H new ATOM 0 HA CYS A 72 5.991 4.595 -3.576 1.00 0.00 H new ATOM 0 HB2 CYS A 72 5.163 2.533 -1.498 1.00 0.00 H new ATOM 0 HB3 CYS A 72 6.395 3.751 -1.236 1.00 0.00 H new ATOM 0 HG CYS A 72 3.031 4.132 -1.249 1.00 0.00 H new ATOM 1003 N ASN A 73 6.811 1.388 -3.390 1.00 0.00 N ATOM 1004 CA ASN A 73 7.886 0.440 -3.653 1.00 0.00 C ATOM 1005 C ASN A 73 8.654 0.823 -4.915 1.00 0.00 C ATOM 1006 O ASN A 73 9.880 0.728 -4.960 1.00 0.00 O ATOM 1007 CB ASN A 73 7.323 -0.976 -3.796 1.00 0.00 C ATOM 1008 CG ASN A 73 8.392 -1.992 -4.147 1.00 0.00 C ATOM 1009 OD1 ASN A 73 9.128 -2.460 -3.277 1.00 0.00 O ATOM 1010 ND2 ASN A 73 8.484 -2.337 -5.426 1.00 0.00 N ATOM 0 H ASN A 73 5.951 0.964 -3.042 1.00 0.00 H new ATOM 0 HA ASN A 73 8.574 0.467 -2.808 1.00 0.00 H new ATOM 0 HB2 ASN A 73 6.841 -1.268 -2.863 1.00 0.00 H new ATOM 0 HB3 ASN A 73 6.553 -0.982 -4.568 1.00 0.00 H new ATOM 0 HD21 ASN A 73 9.186 -3.016 -5.722 1.00 0.00 H new ATOM 0 HD22 ASN A 73 7.853 -1.923 -6.112 1.00 0.00 H new ATOM 1017 N GLN A 74 7.922 1.256 -5.937 1.00 0.00 N ATOM 1018 CA GLN A 74 8.535 1.654 -7.199 1.00 0.00 C ATOM 1019 C GLN A 74 9.366 2.921 -7.026 1.00 0.00 C ATOM 1020 O GLN A 74 10.490 3.012 -7.520 1.00 0.00 O ATOM 1021 CB GLN A 74 7.459 1.877 -8.264 1.00 0.00 C ATOM 1022 CG GLN A 74 7.016 0.599 -8.957 1.00 0.00 C ATOM 1023 CD GLN A 74 6.340 0.862 -10.289 1.00 0.00 C ATOM 1024 OE1 GLN A 74 5.581 1.820 -10.435 1.00 0.00 O ATOM 1025 NE2 GLN A 74 6.614 0.010 -11.270 1.00 0.00 N ATOM 0 H GLN A 74 6.906 1.340 -5.916 1.00 0.00 H new ATOM 0 HA GLN A 74 9.196 0.850 -7.522 1.00 0.00 H new ATOM 0 HB2 GLN A 74 6.592 2.348 -7.800 1.00 0.00 H new ATOM 0 HB3 GLN A 74 7.838 2.573 -9.012 1.00 0.00 H new ATOM 0 HG2 GLN A 74 7.882 -0.044 -9.114 1.00 0.00 H new ATOM 0 HG3 GLN A 74 6.330 0.056 -8.307 1.00 0.00 H new ATOM 0 HE21 GLN A 74 7.249 -0.771 -11.105 1.00 0.00 H new ATOM 0 HE22 GLN A 74 6.189 0.136 -12.189 1.00 0.00 H new ATOM 1034 N THR A 75 8.805 3.899 -6.321 1.00 0.00 N ATOM 1035 CA THR A 75 9.493 5.162 -6.084 1.00 0.00 C ATOM 1036 C THR A 75 10.730 4.959 -5.216 1.00 0.00 C ATOM 1037 O THR A 75 11.809 5.464 -5.528 1.00 0.00 O ATOM 1038 CB THR A 75 8.566 6.188 -5.406 1.00 0.00 C ATOM 1039 OG1 THR A 75 7.393 6.390 -6.202 1.00 0.00 O ATOM 1040 CG2 THR A 75 9.283 7.514 -5.203 1.00 0.00 C ATOM 0 H THR A 75 7.876 3.840 -5.904 1.00 0.00 H new ATOM 0 HA THR A 75 9.795 5.546 -7.058 1.00 0.00 H new ATOM 0 HB THR A 75 8.279 5.796 -4.430 1.00 0.00 H new ATOM 0 HG1 THR A 75 6.779 5.636 -6.077 1.00 0.00 H new ATOM 0 HG21 THR A 75 8.608 8.223 -4.723 1.00 0.00 H new ATOM 0 HG22 THR A 75 10.158 7.361 -4.572 1.00 0.00 H new ATOM 0 HG23 THR A 75 9.597 7.910 -6.169 1.00 0.00 H new ATOM 1048 N LEU A 76 10.566 4.218 -4.126 1.00 0.00 N ATOM 1049 CA LEU A 76 11.671 3.947 -3.212 1.00 0.00 C ATOM 1050 C LEU A 76 12.832 3.280 -3.943 1.00 0.00 C ATOM 1051 O LEU A 76 13.957 3.780 -3.928 1.00 0.00 O ATOM 1052 CB LEU A 76 11.200 3.058 -2.060 1.00 0.00 C ATOM 1053 CG LEU A 76 10.071 3.621 -1.196 1.00 0.00 C ATOM 1054 CD1 LEU A 76 9.512 2.543 -0.279 1.00 0.00 C ATOM 1055 CD2 LEU A 76 10.563 4.811 -0.385 1.00 0.00 C ATOM 0 H LEU A 76 9.679 3.794 -3.853 1.00 0.00 H new ATOM 0 HA LEU A 76 12.018 4.899 -2.810 1.00 0.00 H new ATOM 0 HB2 LEU A 76 10.873 2.104 -2.474 1.00 0.00 H new ATOM 0 HB3 LEU A 76 12.054 2.850 -1.416 1.00 0.00 H new ATOM 0 HG LEU A 76 9.271 3.961 -1.854 1.00 0.00 H new ATOM 0 HD11 LEU A 76 8.710 2.962 0.328 1.00 0.00 H new ATOM 0 HD12 LEU A 76 9.122 1.721 -0.879 1.00 0.00 H new ATOM 0 HD13 LEU A 76 10.304 2.172 0.372 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.746 5.199 0.224 1.00 0.00 H new ATOM 0 HD22 LEU A 76 11.381 4.496 0.263 1.00 0.00 H new ATOM 0 HD23 LEU A 76 10.914 5.591 -1.060 1.00 0.00 H new