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= 0.807 USER MOD Set 1.2: A 35 ASN : amide:sc= 0.509 K(o=-10,f=-12) USER MOD Set 1.3: A 36 CYS SG : rot -58:sc= -5.37! USER MOD Set 1.4: A 38 ASN : amide:sc= -5.69! C(o=-10!,f=-11!) USER MOD Set 1.5: A 69 CYS SG : rot 180:sc= -1.89! USER MOD Set 1.6: A 72 CYS SG : rot 84:sc= 1.16 USER MOD Set 2.1: A 16 ASN :FLIP amide:sc= 0.0696 F(o=-0.41,f=0.14) USER MOD Set 2.2: A 23 THR OG1 : rot -63:sc= 0.0727 USER MOD Set 3.1: A 17 CYS SG : rot 171:sc= -1.57 USER MOD Set 3.2: A 20 CYS SG : rot 160:sc= -0.95 USER MOD Set 3.3: A 41 CYS SG : rot -146:sc= 2.6 USER MOD Set 3.4: A 44 CYS SG : rot 83:sc= 0.725 USER MOD Single : A 18 THR OG1 : rot 89:sc= 0.00893 USER MOD Single : A 21 SER OG : rot -42:sc= 1.07 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -39:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= -0.285 USER MOD Single : A 45 CYS SG : rot -49:sc= -0.225 USER MOD Single : A 46 SER OG : rot 123:sc= 1.27 USER MOD Single : A 48 LYS NZ :NH3+ -159:sc= 0.171 (180deg=0.11) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 THR OG1 : rot -22:sc= 0.186 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 73 ASN : amide:sc= -3.19 K(o=-3.2,f=-5.8!) USER MOD Single : A 74 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 THR OG1 : rot 78:sc= 0.654 USER MOD ----------------------------------------------------------------- ATOM 194 N ASN A 16 -11.728 1.535 -1.305 1.00 0.00 N ATOM 195 CA ASN A 16 -10.990 0.492 -2.008 1.00 0.00 C ATOM 196 C ASN A 16 -9.501 0.819 -2.059 1.00 0.00 C ATOM 197 O ASN A 16 -9.088 1.936 -1.747 1.00 0.00 O ATOM 198 CB ASN A 16 -11.535 0.320 -3.427 1.00 0.00 C ATOM 199 CG ASN A 16 -13.025 0.588 -3.511 1.00 0.00 C ATOM 200 OD1 ASN A 16 -13.793 -0.068 -2.649 1.00 0.00 O flip ATOM 201 ND2 ASN A 16 -13.480 1.376 -4.340 1.00 0.00 N flip ATOM 0 HA ASN A 16 -11.120 -0.442 -1.461 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -11.008 0.997 -4.100 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.331 -0.694 -3.771 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.852 1.858 -4.983 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -14.485 1.547 -4.384 1.00 0.00 H new ATOM 208 N CYS A 17 -8.698 -0.163 -2.456 1.00 0.00 N ATOM 209 CA CYS A 17 -7.255 0.018 -2.548 1.00 0.00 C ATOM 210 C CYS A 17 -6.915 1.295 -3.313 1.00 0.00 C ATOM 211 O CYS A 17 -7.746 1.834 -4.044 1.00 0.00 O ATOM 212 CB CYS A 17 -6.611 -1.187 -3.236 1.00 0.00 C ATOM 213 SG CYS A 17 -4.791 -1.125 -3.297 1.00 0.00 S ATOM 0 H CYS A 17 -9.023 -1.093 -2.719 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.860 0.104 -1.536 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.916 -2.095 -2.715 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.996 -1.259 -4.253 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.332 -2.265 -3.720 1.00 0.00 H new ATOM 218 N THR A 18 -5.687 1.774 -3.138 1.00 0.00 N ATOM 219 CA THR A 18 -5.237 2.987 -3.809 1.00 0.00 C ATOM 220 C THR A 18 -4.363 2.657 -5.013 1.00 0.00 C ATOM 221 O THR A 18 -3.691 3.528 -5.563 1.00 0.00 O ATOM 222 CB THR A 18 -4.449 3.899 -2.851 1.00 0.00 C ATOM 223 OG1 THR A 18 -5.250 4.220 -1.709 1.00 0.00 O ATOM 224 CG2 THR A 18 -4.021 5.180 -3.553 1.00 0.00 C ATOM 0 H THR A 18 -4.986 1.340 -2.537 1.00 0.00 H new ATOM 0 HA THR A 18 -6.131 3.512 -4.146 1.00 0.00 H new ATOM 0 HB THR A 18 -3.556 3.364 -2.528 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.121 3.538 -1.017 1.00 0.00 H new ATOM 0 HG21 THR A 18 -3.466 5.809 -2.857 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.387 4.934 -4.404 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.904 5.716 -3.901 1.00 0.00 H new ATOM 232 N GLY A 19 -4.377 1.391 -5.420 1.00 0.00 N ATOM 233 CA GLY A 19 -3.581 0.968 -6.558 1.00 0.00 C ATOM 234 C GLY A 19 -4.391 0.185 -7.572 1.00 0.00 C ATOM 235 O GLY A 19 -4.339 0.467 -8.770 1.00 0.00 O ATOM 0 H GLY A 19 -4.925 0.651 -4.982 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.149 1.844 -7.041 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.751 0.354 -6.209 1.00 0.00 H new ATOM 239 N CYS A 20 -5.139 -0.804 -7.094 1.00 0.00 N ATOM 240 CA CYS A 20 -5.961 -1.632 -7.967 1.00 0.00 C ATOM 241 C CYS A 20 -7.442 -1.473 -7.633 1.00 0.00 C ATOM 242 O CYS A 20 -8.279 -2.250 -8.090 1.00 0.00 O ATOM 243 CB CYS A 20 -5.554 -3.102 -7.842 1.00 0.00 C ATOM 244 SG CYS A 20 -5.705 -3.774 -6.155 1.00 0.00 S ATOM 0 H CYS A 20 -5.192 -1.051 -6.106 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.801 -1.303 -8.994 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.171 -3.697 -8.515 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.522 -3.212 -8.174 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.759 -5.072 -6.208 1.00 0.00 H new ATOM 249 N SER A 21 -7.756 -0.460 -6.832 1.00 0.00 N ATOM 250 CA SER A 21 -9.134 -0.199 -6.433 1.00 0.00 C ATOM 251 C SER A 21 -9.837 -1.493 -6.033 1.00 0.00 C ATOM 252 O SER A 21 -11.049 -1.630 -6.198 1.00 0.00 O ATOM 253 CB SER A 21 -9.898 0.479 -7.572 1.00 0.00 C ATOM 254 OG SER A 21 -11.228 0.779 -7.186 1.00 0.00 O ATOM 0 H SER A 21 -7.075 0.194 -6.446 1.00 0.00 H new ATOM 0 HA SER A 21 -9.117 0.467 -5.570 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.385 1.396 -7.863 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.908 -0.172 -8.446 1.00 0.00 H new ATOM 0 HG SER A 21 -11.603 0.022 -6.690 1.00 0.00 H new ATOM 260 N ALA A 22 -9.067 -2.440 -5.507 1.00 0.00 N ATOM 261 CA ALA A 22 -9.615 -3.722 -5.082 1.00 0.00 C ATOM 262 C ALA A 22 -10.343 -3.593 -3.748 1.00 0.00 C ATOM 263 O ALA A 22 -9.716 -3.541 -2.689 1.00 0.00 O ATOM 264 CB ALA A 22 -8.509 -4.762 -4.984 1.00 0.00 C ATOM 0 H ALA A 22 -8.062 -2.343 -5.365 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.338 -4.046 -5.830 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.932 -5.715 -4.666 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.036 -4.883 -5.958 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.765 -4.435 -4.258 1.00 0.00 H new ATOM 270 N THR A 23 -11.670 -3.540 -3.806 1.00 0.00 N ATOM 271 CA THR A 23 -12.483 -3.415 -2.603 1.00 0.00 C ATOM 272 C THR A 23 -12.022 -4.389 -1.525 1.00 0.00 C ATOM 273 O THR A 23 -11.514 -5.469 -1.825 1.00 0.00 O ATOM 274 CB THR A 23 -13.973 -3.666 -2.903 1.00 0.00 C ATOM 275 OG1 THR A 23 -14.383 -2.886 -4.032 1.00 0.00 O ATOM 276 CG2 THR A 23 -14.834 -3.317 -1.699 1.00 0.00 C ATOM 0 H THR A 23 -12.205 -3.582 -4.674 1.00 0.00 H new ATOM 0 HA THR A 23 -12.360 -2.394 -2.243 1.00 0.00 H new ATOM 0 HB THR A 23 -14.103 -4.725 -3.127 1.00 0.00 H new ATOM 0 HG1 THR A 23 -14.299 -1.933 -3.819 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.882 -3.502 -1.935 1.00 0.00 H new ATOM 0 HG22 THR A 23 -14.539 -3.933 -0.850 1.00 0.00 H new ATOM 0 HG23 THR A 23 -14.699 -2.265 -1.448 1.00 0.00 H new ATOM 394 N ARG A 30 -8.071 -4.821 4.863 1.00 0.00 N ATOM 395 CA ARG A 30 -7.442 -3.590 4.399 1.00 0.00 C ATOM 396 C ARG A 30 -6.087 -3.386 5.071 1.00 0.00 C ATOM 397 O ARG A 30 -6.004 -3.242 6.291 1.00 0.00 O ATOM 398 CB ARG A 30 -8.349 -2.391 4.681 1.00 0.00 C ATOM 399 CG ARG A 30 -8.137 -1.229 3.724 1.00 0.00 C ATOM 400 CD ARG A 30 -9.418 -0.436 3.518 1.00 0.00 C ATOM 401 NE ARG A 30 -9.550 0.652 4.484 1.00 0.00 N ATOM 402 CZ ARG A 30 -10.715 1.069 4.966 1.00 0.00 C ATOM 403 NH1 ARG A 30 -11.843 0.493 4.575 1.00 0.00 N ATOM 404 NH2 ARG A 30 -10.753 2.065 5.842 1.00 0.00 N ATOM 0 HA ARG A 30 -7.286 -3.674 3.323 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.389 -2.712 4.625 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.176 -2.047 5.701 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.360 -0.572 4.114 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.783 -1.606 2.765 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.433 -0.027 2.508 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.275 -1.103 3.604 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.701 1.117 4.806 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.818 -0.273 3.902 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.736 0.816 4.947 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.887 2.511 6.145 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.648 2.385 6.212 1.00 0.00 H new ATOM 418 N ARG A 31 -5.029 -3.374 4.267 1.00 0.00 N ATOM 419 CA ARG A 31 -3.679 -3.189 4.784 1.00 0.00 C ATOM 420 C ARG A 31 -3.289 -1.713 4.772 1.00 0.00 C ATOM 421 O ARG A 31 -3.888 -0.909 4.058 1.00 0.00 O ATOM 422 CB ARG A 31 -2.678 -3.998 3.957 1.00 0.00 C ATOM 423 CG ARG A 31 -2.602 -5.463 4.356 1.00 0.00 C ATOM 424 CD ARG A 31 -2.107 -6.328 3.207 1.00 0.00 C ATOM 425 NE ARG A 31 -0.653 -6.467 3.215 1.00 0.00 N ATOM 426 CZ ARG A 31 -0.004 -7.361 3.952 1.00 0.00 C ATOM 427 NH1 ARG A 31 -0.676 -8.192 4.736 1.00 0.00 N ATOM 428 NH2 ARG A 31 1.321 -7.427 3.905 1.00 0.00 N ATOM 0 H ARG A 31 -5.081 -3.490 3.255 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.660 -3.544 5.814 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.951 -3.931 2.904 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.689 -3.550 4.059 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.935 -5.574 5.211 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.587 -5.806 4.674 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.566 -7.315 3.272 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.424 -5.890 2.261 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.106 -5.843 2.622 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.694 -8.146 4.774 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -0.175 -8.878 5.301 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.842 -6.790 3.302 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.818 -8.114 4.472 1.00 0.00 H new ATOM 442 N SER A 32 -2.283 -1.365 5.568 1.00 0.00 N ATOM 443 CA SER A 32 -1.817 0.014 5.652 1.00 0.00 C ATOM 444 C SER A 32 -0.346 0.114 5.260 1.00 0.00 C ATOM 445 O SER A 32 0.480 -0.692 5.690 1.00 0.00 O ATOM 446 CB SER A 32 -2.017 0.556 7.068 1.00 0.00 C ATOM 447 OG SER A 32 -3.393 0.734 7.356 1.00 0.00 O ATOM 0 H SER A 32 -1.775 -2.019 6.164 1.00 0.00 H new ATOM 0 HA SER A 32 -2.403 0.613 4.955 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.577 -0.132 7.790 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.494 1.506 7.174 1.00 0.00 H new ATOM 0 HG SER A 32 -3.494 1.080 8.267 1.00 0.00 H new ATOM 453 N CYS A 33 -0.025 1.110 4.440 1.00 0.00 N ATOM 454 CA CYS A 33 1.345 1.318 3.988 1.00 0.00 C ATOM 455 C CYS A 33 2.222 1.831 5.127 1.00 0.00 C ATOM 456 O CYS A 33 1.719 2.280 6.158 1.00 0.00 O ATOM 457 CB CYS A 33 1.375 2.308 2.822 1.00 0.00 C ATOM 458 SG CYS A 33 2.995 2.438 1.998 1.00 0.00 S ATOM 0 H CYS A 33 -0.696 1.786 4.075 1.00 0.00 H new ATOM 0 HA CYS A 33 1.739 0.359 3.652 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.628 2.009 2.086 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.086 3.293 3.188 1.00 0.00 H new ATOM 0 HG CYS A 33 2.823 2.757 0.750 1.00 0.00 H new ATOM 463 N SER A 34 3.535 1.761 4.934 1.00 0.00 N ATOM 464 CA SER A 34 4.482 2.215 5.946 1.00 0.00 C ATOM 465 C SER A 34 5.093 3.557 5.554 1.00 0.00 C ATOM 466 O SER A 34 5.460 4.358 6.413 1.00 0.00 O ATOM 467 CB SER A 34 5.588 1.176 6.142 1.00 0.00 C ATOM 468 OG SER A 34 6.086 1.206 7.468 1.00 0.00 O ATOM 0 H SER A 34 3.967 1.394 4.086 1.00 0.00 H new ATOM 0 HA SER A 34 3.942 2.341 6.884 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.201 0.182 5.918 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.400 1.368 5.441 1.00 0.00 H new ATOM 0 HG SER A 34 6.137 2.135 7.777 1.00 0.00 H new ATOM 474 N ASN A 35 5.199 3.795 4.251 1.00 0.00 N ATOM 475 CA ASN A 35 5.766 5.039 3.745 1.00 0.00 C ATOM 476 C ASN A 35 4.696 6.121 3.638 1.00 0.00 C ATOM 477 O ASN A 35 4.644 7.041 4.456 1.00 0.00 O ATOM 478 CB ASN A 35 6.413 4.810 2.377 1.00 0.00 C ATOM 479 CG ASN A 35 6.938 6.093 1.763 1.00 0.00 C ATOM 480 OD1 ASN A 35 7.667 6.849 2.406 1.00 0.00 O ATOM 481 ND2 ASN A 35 6.568 6.345 0.513 1.00 0.00 N ATOM 0 H ASN A 35 4.900 3.143 3.526 1.00 0.00 H new ATOM 0 HA ASN A 35 6.528 5.374 4.449 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.232 4.098 2.480 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.683 4.360 1.704 1.00 0.00 H new ATOM 0 HD21 ASN A 35 6.889 7.194 0.047 1.00 0.00 H new ATOM 0 HD22 ASN A 35 5.963 5.690 0.018 1.00 0.00 H new ATOM 488 N CYS A 36 3.843 6.005 2.626 1.00 0.00 N ATOM 489 CA CYS A 36 2.774 6.972 2.411 1.00 0.00 C ATOM 490 C CYS A 36 1.750 6.911 3.542 1.00 0.00 C ATOM 491 O CYS A 36 1.215 7.934 3.964 1.00 0.00 O ATOM 492 CB CYS A 36 2.085 6.712 1.070 1.00 0.00 C ATOM 493 SG CYS A 36 1.045 5.217 1.045 1.00 0.00 S ATOM 0 H CYS A 36 3.872 5.250 1.941 1.00 0.00 H new ATOM 0 HA CYS A 36 3.216 7.968 2.398 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.468 7.575 0.817 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.845 6.625 0.294 1.00 0.00 H new ATOM 0 HG CYS A 36 1.767 4.181 1.353 1.00 0.00 H new ATOM 498 N GLY A 37 1.484 5.702 4.027 1.00 0.00 N ATOM 499 CA GLY A 37 0.527 5.529 5.104 1.00 0.00 C ATOM 500 C GLY A 37 -0.904 5.487 4.605 1.00 0.00 C ATOM 501 O GLY A 37 -1.809 6.010 5.254 1.00 0.00 O ATOM 0 H GLY A 37 1.914 4.839 3.693 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.749 4.606 5.639 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.636 6.345 5.818 1.00 0.00 H new ATOM 505 N ASN A 38 -1.109 4.866 3.449 1.00 0.00 N ATOM 506 CA ASN A 38 -2.440 4.761 2.863 1.00 0.00 C ATOM 507 C ASN A 38 -2.922 3.313 2.863 1.00 0.00 C ATOM 508 O ASN A 38 -2.169 2.397 3.195 1.00 0.00 O ATOM 509 CB ASN A 38 -2.436 5.309 1.434 1.00 0.00 C ATOM 510 CG ASN A 38 -1.575 6.549 1.293 1.00 0.00 C ATOM 511 OD1 ASN A 38 -1.315 7.252 2.270 1.00 0.00 O ATOM 512 ND2 ASN A 38 -1.128 6.823 0.073 1.00 0.00 N ATOM 0 H ASN A 38 -0.370 4.428 2.899 1.00 0.00 H new ATOM 0 HA ASN A 38 -3.125 5.353 3.470 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -2.073 4.539 0.753 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -3.458 5.543 1.135 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -0.544 7.644 -0.084 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -1.369 6.212 -0.708 1.00 0.00 H new ATOM 519 N SER A 39 -4.181 3.114 2.487 1.00 0.00 N ATOM 520 CA SER A 39 -4.765 1.778 2.446 1.00 0.00 C ATOM 521 C SER A 39 -4.383 1.058 1.156 1.00 0.00 C ATOM 522 O SER A 39 -4.228 1.681 0.106 1.00 0.00 O ATOM 523 CB SER A 39 -6.288 1.860 2.566 1.00 0.00 C ATOM 524 OG SER A 39 -6.670 2.612 3.705 1.00 0.00 O ATOM 0 H SER A 39 -4.817 3.861 2.206 1.00 0.00 H new ATOM 0 HA SER A 39 -4.372 1.210 3.289 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.703 2.318 1.668 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.705 0.855 2.633 1.00 0.00 H new ATOM 0 HG SER A 39 -7.648 2.651 3.758 1.00 0.00 H new ATOM 530 N PHE A 40 -4.233 -0.260 1.244 1.00 0.00 N ATOM 531 CA PHE A 40 -3.868 -1.067 0.085 1.00 0.00 C ATOM 532 C PHE A 40 -4.259 -2.527 0.295 1.00 0.00 C ATOM 533 O PHE A 40 -4.508 -2.959 1.420 1.00 0.00 O ATOM 534 CB PHE A 40 -2.365 -0.963 -0.182 1.00 0.00 C ATOM 535 CG PHE A 40 -1.940 0.382 -0.697 1.00 0.00 C ATOM 536 CD1 PHE A 40 -2.088 0.705 -2.037 1.00 0.00 C ATOM 537 CD2 PHE A 40 -1.391 1.324 0.158 1.00 0.00 C ATOM 538 CE1 PHE A 40 -1.697 1.942 -2.514 1.00 0.00 C ATOM 539 CE2 PHE A 40 -0.999 2.563 -0.313 1.00 0.00 C ATOM 540 CZ PHE A 40 -1.152 2.872 -1.651 1.00 0.00 C ATOM 0 H PHE A 40 -4.359 -0.792 2.105 1.00 0.00 H new ATOM 0 HA PHE A 40 -4.411 -0.684 -0.779 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -1.825 -1.178 0.740 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -2.079 -1.727 -0.905 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.514 -0.019 -2.716 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.268 1.087 1.205 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -1.818 2.181 -3.560 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.574 3.289 0.364 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.846 3.839 -2.021 1.00 0.00 H new ATOM 550 N CYS A 41 -4.311 -3.281 -0.798 1.00 0.00 N ATOM 551 CA CYS A 41 -4.673 -4.692 -0.737 1.00 0.00 C ATOM 552 C CYS A 41 -3.484 -5.540 -0.293 1.00 0.00 C ATOM 553 O CYS A 41 -2.421 -5.013 0.037 1.00 0.00 O ATOM 554 CB CYS A 41 -5.174 -5.171 -2.100 1.00 0.00 C ATOM 555 SG CYS A 41 -3.980 -4.938 -3.456 1.00 0.00 S ATOM 0 H CYS A 41 -4.107 -2.938 -1.737 1.00 0.00 H new ATOM 0 HA CYS A 41 -5.472 -4.805 -0.004 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.427 -6.229 -2.031 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.093 -4.639 -2.345 1.00 0.00 H new ATOM 0 HG CYS A 41 -4.620 -4.679 -4.558 1.00 0.00 H new ATOM 560 N SER A 42 -3.671 -6.856 -0.289 1.00 0.00 N ATOM 561 CA SER A 42 -2.615 -7.776 0.117 1.00 0.00 C ATOM 562 C SER A 42 -1.664 -8.058 -1.042 1.00 0.00 C ATOM 563 O SER A 42 -0.698 -8.806 -0.899 1.00 0.00 O ATOM 564 CB SER A 42 -3.220 -9.087 0.625 1.00 0.00 C ATOM 565 OG SER A 42 -3.715 -8.942 1.945 1.00 0.00 O ATOM 0 H SER A 42 -4.543 -7.309 -0.562 1.00 0.00 H new ATOM 0 HA SER A 42 -2.049 -7.308 0.923 1.00 0.00 H new ATOM 0 HB2 SER A 42 -4.027 -9.399 -0.037 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.465 -9.873 0.600 1.00 0.00 H new ATOM 0 HG SER A 42 -4.098 -9.792 2.246 1.00 0.00 H new ATOM 571 N ARG A 43 -1.947 -7.452 -2.191 1.00 0.00 N ATOM 572 CA ARG A 43 -1.118 -7.638 -3.376 1.00 0.00 C ATOM 573 C ARG A 43 -0.258 -6.405 -3.637 1.00 0.00 C ATOM 574 O ARG A 43 0.821 -6.500 -4.222 1.00 0.00 O ATOM 575 CB ARG A 43 -1.994 -7.930 -4.596 1.00 0.00 C ATOM 576 CG ARG A 43 -1.322 -8.819 -5.629 1.00 0.00 C ATOM 577 CD ARG A 43 -0.562 -8.000 -6.660 1.00 0.00 C ATOM 578 NE ARG A 43 0.306 -8.832 -7.489 1.00 0.00 N ATOM 579 CZ ARG A 43 0.987 -8.373 -8.533 1.00 0.00 C ATOM 580 NH1 ARG A 43 0.901 -7.094 -8.873 1.00 0.00 N ATOM 581 NH2 ARG A 43 1.756 -9.192 -9.238 1.00 0.00 N ATOM 0 H ARG A 43 -2.743 -6.829 -2.326 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.459 -8.488 -3.198 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.917 -8.406 -4.265 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -2.273 -6.987 -5.067 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -0.637 -9.504 -5.130 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.074 -9.429 -6.130 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.271 -7.470 -7.296 1.00 0.00 H new ATOM 0 HD3 ARG A 43 0.037 -7.244 -6.152 1.00 0.00 H new ATOM 0 HE ARG A 43 0.394 -9.820 -7.253 1.00 0.00 H new ATOM 0 HH11 ARG A 43 0.311 -6.461 -8.333 1.00 0.00 H new ATOM 0 HH12 ARG A 43 1.425 -6.743 -9.675 1.00 0.00 H new ATOM 0 HH21 ARG A 43 1.825 -10.176 -8.979 1.00 0.00 H new ATOM 0 HH22 ARG A 43 2.278 -8.838 -10.039 1.00 0.00 H new ATOM 595 N CYS A 44 -0.744 -5.248 -3.200 1.00 0.00 N ATOM 596 CA CYS A 44 -0.022 -3.995 -3.386 1.00 0.00 C ATOM 597 C CYS A 44 0.856 -3.689 -2.177 1.00 0.00 C ATOM 598 O CYS A 44 1.966 -3.174 -2.317 1.00 0.00 O ATOM 599 CB CYS A 44 -1.005 -2.846 -3.621 1.00 0.00 C ATOM 600 SG CYS A 44 -1.906 -2.949 -5.201 1.00 0.00 S ATOM 0 H CYS A 44 -1.636 -5.152 -2.714 1.00 0.00 H new ATOM 0 HA CYS A 44 0.619 -4.100 -4.261 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.727 -2.827 -2.804 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.460 -1.903 -3.587 1.00 0.00 H new ATOM 0 HG CYS A 44 -2.924 -3.746 -5.069 1.00 0.00 H new ATOM 605 N CYS A 45 0.352 -4.009 -0.990 1.00 0.00 N ATOM 606 CA CYS A 45 1.090 -3.768 0.244 1.00 0.00 C ATOM 607 C CYS A 45 1.913 -4.991 0.634 1.00 0.00 C ATOM 608 O CYS A 45 1.972 -5.365 1.805 1.00 0.00 O ATOM 609 CB CYS A 45 0.128 -3.404 1.376 1.00 0.00 C ATOM 610 SG CYS A 45 0.945 -2.946 2.922 1.00 0.00 S ATOM 0 H CYS A 45 -0.565 -4.436 -0.857 1.00 0.00 H new ATOM 0 HA CYS A 45 1.771 -2.934 0.073 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.501 -2.575 1.051 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.532 -4.251 1.564 1.00 0.00 H new ATOM 0 HG CYS A 45 1.836 -3.843 3.225 1.00 0.00 H new ATOM 616 N SER A 46 2.545 -5.613 -0.356 1.00 0.00 N ATOM 617 CA SER A 46 3.360 -6.798 -0.118 1.00 0.00 C ATOM 618 C SER A 46 4.784 -6.589 -0.625 1.00 0.00 C ATOM 619 O SER A 46 5.368 -7.473 -1.253 1.00 0.00 O ATOM 620 CB SER A 46 2.737 -8.017 -0.801 1.00 0.00 C ATOM 621 OG SER A 46 1.849 -8.693 0.072 1.00 0.00 O ATOM 0 H SER A 46 2.508 -5.316 -1.331 1.00 0.00 H new ATOM 0 HA SER A 46 3.398 -6.973 0.957 1.00 0.00 H new ATOM 0 HB2 SER A 46 2.202 -7.702 -1.697 1.00 0.00 H new ATOM 0 HB3 SER A 46 3.524 -8.699 -1.123 1.00 0.00 H new ATOM 0 HG SER A 46 0.962 -8.747 -0.341 1.00 0.00 H new ATOM 627 N PHE A 47 5.338 -5.414 -0.348 1.00 0.00 N ATOM 628 CA PHE A 47 6.693 -5.086 -0.776 1.00 0.00 C ATOM 629 C PHE A 47 7.563 -4.704 0.418 1.00 0.00 C ATOM 630 O PHE A 47 7.315 -3.700 1.086 1.00 0.00 O ATOM 631 CB PHE A 47 6.668 -3.941 -1.790 1.00 0.00 C ATOM 632 CG PHE A 47 6.113 -4.338 -3.128 1.00 0.00 C ATOM 633 CD1 PHE A 47 6.942 -4.854 -4.111 1.00 0.00 C ATOM 634 CD2 PHE A 47 4.762 -4.196 -3.403 1.00 0.00 C ATOM 635 CE1 PHE A 47 6.434 -5.219 -5.344 1.00 0.00 C ATOM 636 CE2 PHE A 47 4.249 -4.560 -4.634 1.00 0.00 C ATOM 637 CZ PHE A 47 5.086 -5.073 -5.605 1.00 0.00 C ATOM 0 H PHE A 47 4.869 -4.672 0.172 1.00 0.00 H new ATOM 0 HA PHE A 47 7.122 -5.970 -1.248 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.072 -3.122 -1.387 1.00 0.00 H new ATOM 0 HB3 PHE A 47 7.681 -3.562 -1.924 1.00 0.00 H new ATOM 0 HD1 PHE A 47 7.997 -4.972 -3.912 1.00 0.00 H new ATOM 0 HD2 PHE A 47 4.102 -3.796 -2.647 1.00 0.00 H new ATOM 0 HE1 PHE A 47 7.091 -5.618 -6.103 1.00 0.00 H new ATOM 0 HE2 PHE A 47 3.195 -4.443 -4.836 1.00 0.00 H new ATOM 0 HZ PHE A 47 4.687 -5.360 -6.567 1.00 0.00 H new ATOM 647 N LYS A 48 8.583 -5.513 0.682 1.00 0.00 N ATOM 648 CA LYS A 48 9.492 -5.262 1.794 1.00 0.00 C ATOM 649 C LYS A 48 10.547 -4.229 1.412 1.00 0.00 C ATOM 650 O LYS A 48 11.284 -4.409 0.442 1.00 0.00 O ATOM 651 CB LYS A 48 10.170 -6.563 2.229 1.00 0.00 C ATOM 652 CG LYS A 48 9.264 -7.484 3.028 1.00 0.00 C ATOM 653 CD LYS A 48 10.009 -8.716 3.514 1.00 0.00 C ATOM 654 CE LYS A 48 10.650 -8.480 4.873 1.00 0.00 C ATOM 655 NZ LYS A 48 9.725 -8.819 5.989 1.00 0.00 N ATOM 0 H LYS A 48 8.801 -6.349 0.140 1.00 0.00 H new ATOM 0 HA LYS A 48 8.908 -4.868 2.626 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.523 -7.092 1.344 1.00 0.00 H new ATOM 0 HB3 LYS A 48 11.048 -6.322 2.828 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.857 -6.943 3.882 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.419 -7.789 2.411 1.00 0.00 H new ATOM 0 HD2 LYS A 48 9.320 -9.558 3.577 1.00 0.00 H new ATOM 0 HD3 LYS A 48 10.778 -8.987 2.790 1.00 0.00 H new ATOM 0 HE2 LYS A 48 11.556 -9.081 4.957 1.00 0.00 H new ATOM 0 HE3 LYS A 48 10.952 -7.436 4.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 10.032 -8.331 6.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 8.761 -8.516 5.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 9.735 -9.847 6.148 1.00 0.00 H new ATOM 669 N VAL A 49 10.617 -3.147 2.181 1.00 0.00 N ATOM 670 CA VAL A 49 11.584 -2.087 1.925 1.00 0.00 C ATOM 671 C VAL A 49 12.090 -1.478 3.227 1.00 0.00 C ATOM 672 O VAL A 49 11.396 -1.458 4.243 1.00 0.00 O ATOM 673 CB VAL A 49 10.977 -0.973 1.052 1.00 0.00 C ATOM 674 CG1 VAL A 49 10.372 -1.557 -0.216 1.00 0.00 C ATOM 675 CG2 VAL A 49 9.936 -0.189 1.837 1.00 0.00 C ATOM 0 H VAL A 49 10.015 -2.982 2.987 1.00 0.00 H new ATOM 0 HA VAL A 49 12.419 -2.542 1.392 1.00 0.00 H new ATOM 0 HB VAL A 49 11.774 -0.287 0.763 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.948 -0.755 -0.820 1.00 0.00 H new ATOM 0 HG12 VAL A 49 11.147 -2.070 -0.786 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.587 -2.266 0.048 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.517 0.594 1.205 1.00 0.00 H new ATOM 0 HG22 VAL A 49 9.140 -0.861 2.157 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.404 0.262 2.712 1.00 0.00 H new ATOM 685 N PRO A 50 13.331 -0.968 3.199 1.00 0.00 N ATOM 686 CA PRO A 50 13.958 -0.348 4.369 1.00 0.00 C ATOM 687 C PRO A 50 13.313 0.985 4.735 1.00 0.00 C ATOM 688 O PRO A 50 13.344 1.936 3.954 1.00 0.00 O ATOM 689 CB PRO A 50 15.408 -0.136 3.924 1.00 0.00 C ATOM 690 CG PRO A 50 15.339 -0.049 2.438 1.00 0.00 C ATOM 691 CD PRO A 50 14.216 -0.958 2.022 1.00 0.00 C ATOM 0 HA PRO A 50 13.857 -0.967 5.261 1.00 0.00 H new ATOM 0 HB2 PRO A 50 15.825 0.774 4.355 1.00 0.00 H new ATOM 0 HB3 PRO A 50 16.045 -0.961 4.243 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.152 0.975 2.115 1.00 0.00 H new ATOM 0 HG3 PRO A 50 16.281 -0.359 1.985 1.00 0.00 H new ATOM 0 HD2 PRO A 50 13.703 -0.583 1.137 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.577 -1.958 1.782 1.00 0.00 H new ATOM 699 N LYS A 51 12.730 1.047 5.927 1.00 0.00 N ATOM 700 CA LYS A 51 12.078 2.264 6.397 1.00 0.00 C ATOM 701 C LYS A 51 12.995 3.471 6.230 1.00 0.00 C ATOM 702 O LYS A 51 12.532 4.583 5.973 1.00 0.00 O ATOM 703 CB LYS A 51 11.675 2.115 7.866 1.00 0.00 C ATOM 704 CG LYS A 51 12.753 1.487 8.732 1.00 0.00 C ATOM 705 CD LYS A 51 12.315 1.386 10.183 1.00 0.00 C ATOM 706 CE LYS A 51 11.449 0.157 10.419 1.00 0.00 C ATOM 707 NZ LYS A 51 11.009 0.053 11.838 1.00 0.00 N ATOM 0 H LYS A 51 12.695 0.269 6.586 1.00 0.00 H new ATOM 0 HA LYS A 51 11.183 2.424 5.795 1.00 0.00 H new ATOM 0 HB2 LYS A 51 11.425 3.097 8.267 1.00 0.00 H new ATOM 0 HB3 LYS A 51 10.772 1.507 7.926 1.00 0.00 H new ATOM 0 HG2 LYS A 51 12.992 0.493 8.353 1.00 0.00 H new ATOM 0 HG3 LYS A 51 13.665 2.081 8.667 1.00 0.00 H new ATOM 0 HD2 LYS A 51 13.193 1.343 10.827 1.00 0.00 H new ATOM 0 HD3 LYS A 51 11.760 2.282 10.460 1.00 0.00 H new ATOM 0 HE2 LYS A 51 10.574 0.199 9.770 1.00 0.00 H new ATOM 0 HE3 LYS A 51 12.007 -0.738 10.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 10.422 -0.797 11.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 11.843 -0.012 12.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 10.455 0.896 12.092 1.00 0.00 H new ATOM 896 N THR A 65 12.958 -3.739 8.110 1.00 0.00 N ATOM 897 CA THR A 65 12.206 -3.667 6.863 1.00 0.00 C ATOM 898 C THR A 65 10.724 -3.428 7.127 1.00 0.00 C ATOM 899 O THR A 65 10.221 -3.725 8.211 1.00 0.00 O ATOM 900 CB THR A 65 12.368 -4.956 6.035 1.00 0.00 C ATOM 901 OG1 THR A 65 12.136 -6.102 6.863 1.00 0.00 O ATOM 902 CG2 THR A 65 13.759 -5.037 5.426 1.00 0.00 C ATOM 0 HA THR A 65 12.611 -2.827 6.298 1.00 0.00 H new ATOM 0 HB THR A 65 11.636 -4.937 5.227 1.00 0.00 H new ATOM 0 HG1 THR A 65 12.282 -5.862 7.802 1.00 0.00 H new ATOM 0 HG21 THR A 65 13.849 -5.956 4.846 1.00 0.00 H new ATOM 0 HG22 THR A 65 13.921 -4.179 4.774 1.00 0.00 H new ATOM 0 HG23 THR A 65 14.505 -5.035 6.221 1.00 0.00 H new ATOM 910 N VAL A 66 10.029 -2.891 6.130 1.00 0.00 N ATOM 911 CA VAL A 66 8.603 -2.614 6.254 1.00 0.00 C ATOM 912 C VAL A 66 7.866 -2.935 4.958 1.00 0.00 C ATOM 913 O VAL A 66 8.475 -3.029 3.892 1.00 0.00 O ATOM 914 CB VAL A 66 8.347 -1.142 6.626 1.00 0.00 C ATOM 915 CG1 VAL A 66 8.866 -0.847 8.025 1.00 0.00 C ATOM 916 CG2 VAL A 66 8.989 -0.215 5.605 1.00 0.00 C ATOM 0 H VAL A 66 10.430 -2.639 5.227 1.00 0.00 H new ATOM 0 HA VAL A 66 8.225 -3.253 7.052 1.00 0.00 H new ATOM 0 HB VAL A 66 7.271 -0.965 6.618 1.00 0.00 H new ATOM 0 HG11 VAL A 66 8.676 0.198 8.271 1.00 0.00 H new ATOM 0 HG12 VAL A 66 8.356 -1.487 8.745 1.00 0.00 H new ATOM 0 HG13 VAL A 66 9.938 -1.040 8.064 1.00 0.00 H new ATOM 0 HG21 VAL A 66 8.798 0.821 5.884 1.00 0.00 H new ATOM 0 HG22 VAL A 66 10.064 -0.391 5.579 1.00 0.00 H new ATOM 0 HG23 VAL A 66 8.565 -0.410 4.620 1.00 0.00 H new ATOM 926 N PHE A 67 6.551 -3.101 5.057 1.00 0.00 N ATOM 927 CA PHE A 67 5.730 -3.412 3.893 1.00 0.00 C ATOM 928 C PHE A 67 5.051 -2.155 3.356 1.00 0.00 C ATOM 929 O PHE A 67 4.228 -1.542 4.036 1.00 0.00 O ATOM 930 CB PHE A 67 4.676 -4.462 4.251 1.00 0.00 C ATOM 931 CG PHE A 67 5.249 -5.831 4.481 1.00 0.00 C ATOM 932 CD1 PHE A 67 5.904 -6.133 5.664 1.00 0.00 C ATOM 933 CD2 PHE A 67 5.132 -6.816 3.514 1.00 0.00 C ATOM 934 CE1 PHE A 67 6.432 -7.392 5.878 1.00 0.00 C ATOM 935 CE2 PHE A 67 5.657 -8.078 3.723 1.00 0.00 C ATOM 936 CZ PHE A 67 6.309 -8.366 4.906 1.00 0.00 C ATOM 0 H PHE A 67 6.031 -3.025 5.931 1.00 0.00 H new ATOM 0 HA PHE A 67 6.381 -3.812 3.116 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.147 -4.143 5.149 1.00 0.00 H new ATOM 0 HB3 PHE A 67 3.940 -4.515 3.449 1.00 0.00 H new ATOM 0 HD1 PHE A 67 6.003 -5.376 6.428 1.00 0.00 H new ATOM 0 HD2 PHE A 67 4.625 -6.596 2.586 1.00 0.00 H new ATOM 0 HE1 PHE A 67 6.940 -7.614 6.805 1.00 0.00 H new ATOM 0 HE2 PHE A 67 5.557 -8.838 2.962 1.00 0.00 H new ATOM 0 HZ PHE A 67 6.722 -9.350 5.071 1.00 0.00 H new ATOM 946 N VAL A 68 5.401 -1.778 2.130 1.00 0.00 N ATOM 947 CA VAL A 68 4.825 -0.596 1.501 1.00 0.00 C ATOM 948 C VAL A 68 3.934 -0.978 0.324 1.00 0.00 C ATOM 949 O VAL A 68 3.821 -2.153 -0.027 1.00 0.00 O ATOM 950 CB VAL A 68 5.922 0.368 1.008 1.00 0.00 C ATOM 951 CG1 VAL A 68 6.828 0.778 2.158 1.00 0.00 C ATOM 952 CG2 VAL A 68 6.726 -0.270 -0.114 1.00 0.00 C ATOM 0 H VAL A 68 6.080 -2.274 1.553 1.00 0.00 H new ATOM 0 HA VAL A 68 4.224 -0.095 2.260 1.00 0.00 H new ATOM 0 HB VAL A 68 5.444 1.266 0.616 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.596 1.459 1.791 1.00 0.00 H new ATOM 0 HG12 VAL A 68 6.238 1.278 2.926 1.00 0.00 H new ATOM 0 HG13 VAL A 68 7.301 -0.108 2.583 1.00 0.00 H new ATOM 0 HG21 VAL A 68 7.496 0.424 -0.450 1.00 0.00 H new ATOM 0 HG22 VAL A 68 7.195 -1.184 0.249 1.00 0.00 H new ATOM 0 HG23 VAL A 68 6.064 -0.508 -0.946 1.00 0.00 H new ATOM 962 N CYS A 69 3.303 0.021 -0.283 1.00 0.00 N ATOM 963 CA CYS A 69 2.422 -0.209 -1.420 1.00 0.00 C ATOM 964 C CYS A 69 3.191 -0.107 -2.734 1.00 0.00 C ATOM 965 O CYS A 69 4.062 0.748 -2.890 1.00 0.00 O ATOM 966 CB CYS A 69 1.270 0.798 -1.412 1.00 0.00 C ATOM 967 SG CYS A 69 1.769 2.503 -1.817 1.00 0.00 S ATOM 0 H CYS A 69 3.386 0.999 -0.006 1.00 0.00 H new ATOM 0 HA CYS A 69 2.016 -1.217 -1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 69 0.513 0.473 -2.126 1.00 0.00 H new ATOM 0 HB3 CYS A 69 0.803 0.792 -0.427 1.00 0.00 H new ATOM 0 HG CYS A 69 0.726 3.279 -1.787 1.00 0.00 H new ATOM 972 N ALA A 70 2.862 -0.985 -3.676 1.00 0.00 N ATOM 973 CA ALA A 70 3.520 -0.993 -4.977 1.00 0.00 C ATOM 974 C ALA A 70 3.896 0.420 -5.410 1.00 0.00 C ATOM 975 O ALA A 70 5.059 0.703 -5.696 1.00 0.00 O ATOM 976 CB ALA A 70 2.623 -1.645 -6.018 1.00 0.00 C ATOM 0 H ALA A 70 2.144 -1.700 -3.562 1.00 0.00 H new ATOM 0 HA ALA A 70 4.438 -1.575 -4.889 1.00 0.00 H new ATOM 0 HB1 ALA A 70 3.127 -1.644 -6.984 1.00 0.00 H new ATOM 0 HB2 ALA A 70 2.408 -2.672 -5.722 1.00 0.00 H new ATOM 0 HB3 ALA A 70 1.690 -1.087 -6.095 1.00 0.00 H new ATOM 982 N SER A 71 2.903 1.304 -5.457 1.00 0.00 N ATOM 983 CA SER A 71 3.130 2.687 -5.861 1.00 0.00 C ATOM 984 C SER A 71 4.398 3.239 -5.218 1.00 0.00 C ATOM 985 O SER A 71 5.212 3.886 -5.879 1.00 0.00 O ATOM 986 CB SER A 71 1.930 3.555 -5.476 1.00 0.00 C ATOM 987 OG SER A 71 0.850 3.358 -6.373 1.00 0.00 O ATOM 0 H SER A 71 1.935 1.087 -5.221 1.00 0.00 H new ATOM 0 HA SER A 71 3.254 2.709 -6.944 1.00 0.00 H new ATOM 0 HB2 SER A 71 1.613 3.314 -4.461 1.00 0.00 H new ATOM 0 HB3 SER A 71 2.221 4.605 -5.478 1.00 0.00 H new ATOM 0 HG SER A 71 0.095 3.922 -6.105 1.00 0.00 H new ATOM 993 N CYS A 72 4.560 2.980 -3.925 1.00 0.00 N ATOM 994 CA CYS A 72 5.728 3.451 -3.191 1.00 0.00 C ATOM 995 C CYS A 72 6.946 2.582 -3.492 1.00 0.00 C ATOM 996 O CYS A 72 7.934 3.054 -4.053 1.00 0.00 O ATOM 997 CB CYS A 72 5.446 3.449 -1.687 1.00 0.00 C ATOM 998 SG CYS A 72 4.139 4.610 -1.174 1.00 0.00 S ATOM 0 H CYS A 72 3.897 2.446 -3.364 1.00 0.00 H new ATOM 0 HA CYS A 72 5.942 4.470 -3.513 1.00 0.00 H new ATOM 0 HB2 CYS A 72 5.162 2.442 -1.383 1.00 0.00 H new ATOM 0 HB3 CYS A 72 6.365 3.695 -1.155 1.00 0.00 H new ATOM 0 HG CYS A 72 2.976 4.053 -1.337 1.00 0.00 H new ATOM 1003 N ASN A 73 6.867 1.310 -3.115 1.00 0.00 N ATOM 1004 CA ASN A 73 7.962 0.375 -3.345 1.00 0.00 C ATOM 1005 C ASN A 73 8.666 0.675 -4.665 1.00 0.00 C ATOM 1006 O ASN A 73 9.892 0.613 -4.753 1.00 0.00 O ATOM 1007 CB ASN A 73 7.441 -1.063 -3.347 1.00 0.00 C ATOM 1008 CG ASN A 73 8.498 -2.061 -3.780 1.00 0.00 C ATOM 1009 OD1 ASN A 73 9.303 -2.519 -2.970 1.00 0.00 O ATOM 1010 ND2 ASN A 73 8.499 -2.401 -5.064 1.00 0.00 N ATOM 0 H ASN A 73 6.056 0.903 -2.649 1.00 0.00 H new ATOM 0 HA ASN A 73 8.682 0.492 -2.535 1.00 0.00 H new ATOM 0 HB2 ASN A 73 7.090 -1.321 -2.348 1.00 0.00 H new ATOM 0 HB3 ASN A 73 6.583 -1.134 -4.015 1.00 0.00 H new ATOM 0 HD21 ASN A 73 9.187 -3.068 -5.414 1.00 0.00 H new ATOM 0 HD22 ASN A 73 7.812 -1.995 -5.700 1.00 0.00 H new ATOM 1017 N GLN A 74 7.882 1.001 -5.687 1.00 0.00 N ATOM 1018 CA GLN A 74 8.430 1.311 -7.002 1.00 0.00 C ATOM 1019 C GLN A 74 9.204 2.625 -6.973 1.00 0.00 C ATOM 1020 O GLN A 74 10.303 2.723 -7.521 1.00 0.00 O ATOM 1021 CB GLN A 74 7.309 1.388 -8.040 1.00 0.00 C ATOM 1022 CG GLN A 74 6.707 0.036 -8.387 1.00 0.00 C ATOM 1023 CD GLN A 74 6.131 -0.004 -9.788 1.00 0.00 C ATOM 1024 OE1 GLN A 74 6.519 -0.838 -10.607 1.00 0.00 O ATOM 1025 NE2 GLN A 74 5.200 0.898 -10.072 1.00 0.00 N ATOM 0 H GLN A 74 6.865 1.057 -5.630 1.00 0.00 H new ATOM 0 HA GLN A 74 9.117 0.512 -7.279 1.00 0.00 H new ATOM 0 HB2 GLN A 74 6.522 2.041 -7.664 1.00 0.00 H new ATOM 0 HB3 GLN A 74 7.698 1.847 -8.949 1.00 0.00 H new ATOM 0 HG2 GLN A 74 7.473 -0.734 -8.291 1.00 0.00 H new ATOM 0 HG3 GLN A 74 5.923 -0.203 -7.669 1.00 0.00 H new ATOM 0 HE21 GLN A 74 4.908 1.571 -9.363 1.00 0.00 H new ATOM 0 HE22 GLN A 74 4.776 0.919 -10.999 1.00 0.00 H new ATOM 1034 N THR A 75 8.624 3.634 -6.331 1.00 0.00 N ATOM 1035 CA THR A 75 9.258 4.943 -6.233 1.00 0.00 C ATOM 1036 C THR A 75 10.538 4.873 -5.408 1.00 0.00 C ATOM 1037 O THR A 75 11.563 5.441 -5.785 1.00 0.00 O ATOM 1038 CB THR A 75 8.310 5.980 -5.602 1.00 0.00 C ATOM 1039 OG1 THR A 75 7.104 6.072 -6.369 1.00 0.00 O ATOM 1040 CG2 THR A 75 8.975 7.346 -5.527 1.00 0.00 C ATOM 0 H THR A 75 7.716 3.570 -5.871 1.00 0.00 H new ATOM 0 HA THR A 75 9.500 5.254 -7.249 1.00 0.00 H new ATOM 0 HB THR A 75 8.072 5.653 -4.590 1.00 0.00 H new ATOM 0 HG1 THR A 75 6.523 5.312 -6.157 1.00 0.00 H new ATOM 0 HG21 THR A 75 8.286 8.062 -5.078 1.00 0.00 H new ATOM 0 HG22 THR A 75 9.877 7.279 -4.918 1.00 0.00 H new ATOM 0 HG23 THR A 75 9.239 7.678 -6.531 1.00 0.00 H new ATOM 1048 N LEU A 76 10.472 4.172 -4.281 1.00 0.00 N ATOM 1049 CA LEU A 76 11.628 4.027 -3.402 1.00 0.00 C ATOM 1050 C LEU A 76 12.790 3.366 -4.136 1.00 0.00 C ATOM 1051 O LEU A 76 13.890 3.916 -4.200 1.00 0.00 O ATOM 1052 CB LEU A 76 11.254 3.203 -2.169 1.00 0.00 C ATOM 1053 CG LEU A 76 10.146 3.780 -1.287 1.00 0.00 C ATOM 1054 CD1 LEU A 76 9.636 2.727 -0.315 1.00 0.00 C ATOM 1055 CD2 LEU A 76 10.645 5.005 -0.536 1.00 0.00 C ATOM 0 H LEU A 76 9.631 3.696 -3.954 1.00 0.00 H new ATOM 0 HA LEU A 76 11.941 5.022 -3.086 1.00 0.00 H new ATOM 0 HB2 LEU A 76 10.948 2.210 -2.499 1.00 0.00 H new ATOM 0 HB3 LEU A 76 12.147 3.074 -1.558 1.00 0.00 H new ATOM 0 HG LEU A 76 9.319 4.085 -1.928 1.00 0.00 H new ATOM 0 HD11 LEU A 76 8.848 3.155 0.305 1.00 0.00 H new ATOM 0 HD12 LEU A 76 9.239 1.879 -0.873 1.00 0.00 H new ATOM 0 HD13 LEU A 76 10.455 2.391 0.321 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.843 5.402 0.086 1.00 0.00 H new ATOM 0 HD22 LEU A 76 11.489 4.726 0.094 1.00 0.00 H new ATOM 0 HD23 LEU A 76 10.961 5.766 -1.250 1.00 0.00 H new