USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=20 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= 1.04 USER MOD Set 1.2: A 35 ASN : amide:sc= 0.478 K(o=-8.4,f=-9.9) USER MOD Set 1.3: A 36 CYS SG : rot -56:sc= -4.14! USER MOD Set 1.4: A 38 ASN : amide:sc= -4.08! C(o=-8.4!,f=-9.2!) USER MOD Set 1.5: A 69 CYS SG : rot -163:sc= -1.74! USER MOD Set 1.6: A 72 CYS SG : rot 89:sc= 0.0173 USER MOD Set 2.1: A 16 ASN : amide:sc= -0.355 X(o=-0.35,f=0.13) USER MOD Set 2.2: A 23 THR OG1 : rot 180:sc= 0.00922 USER MOD Set 3.1: A 17 CYS SG : rot 160:sc= -0.796 USER MOD Set 3.2: A 20 CYS SG : rot -39:sc= 0.763 USER MOD Set 3.3: A 41 CYS SG : rot -135:sc= 1.35 USER MOD Set 3.4: A 44 CYS SG : rot 85:sc= 0.227 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 18:sc= 0.38 USER MOD Single : A 34 SER OG : rot -38:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot -32:sc= 0.752 USER MOD Single : A 45 CYS SG : rot -62:sc= -0.469 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 THR OG1 : rot -32:sc= 0.202 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 73 ASN : amide:sc= -2.05 K(o=-2,f=-3.9!) USER MOD Single : A 74 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 THR OG1 : rot 81:sc= 0.414 USER MOD ----------------------------------------------------------------- ATOM 194 N ASN A 16 -11.782 1.223 -0.819 1.00 0.00 N ATOM 195 CA ASN A 16 -11.072 0.223 -1.608 1.00 0.00 C ATOM 196 C ASN A 16 -9.583 0.548 -1.686 1.00 0.00 C ATOM 197 O ASN A 16 -9.136 1.583 -1.192 1.00 0.00 O ATOM 198 CB ASN A 16 -11.662 0.140 -3.017 1.00 0.00 C ATOM 199 CG ASN A 16 -13.154 0.413 -3.035 1.00 0.00 C ATOM 200 OD1 ASN A 16 -13.623 1.310 -3.736 1.00 0.00 O ATOM 201 ND2 ASN A 16 -13.906 -0.361 -2.262 1.00 0.00 N ATOM 0 HA ASN A 16 -11.190 -0.742 -1.115 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -11.156 0.858 -3.663 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.471 -0.850 -3.430 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -14.916 -0.224 -2.232 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -13.473 -1.092 -1.698 1.00 0.00 H new ATOM 208 N CYS A 17 -8.821 -0.343 -2.311 1.00 0.00 N ATOM 209 CA CYS A 17 -7.382 -0.152 -2.456 1.00 0.00 C ATOM 210 C CYS A 17 -7.079 1.103 -3.270 1.00 0.00 C ATOM 211 O CYS A 17 -7.866 1.506 -4.127 1.00 0.00 O ATOM 212 CB CYS A 17 -6.749 -1.373 -3.126 1.00 0.00 C ATOM 213 SG CYS A 17 -4.942 -1.258 -3.325 1.00 0.00 S ATOM 0 H CYS A 17 -9.176 -1.205 -2.725 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.955 -0.030 -1.461 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.983 -2.260 -2.537 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.204 -1.513 -4.107 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.447 -2.449 -3.490 1.00 0.00 H new ATOM 218 N THR A 18 -5.933 1.717 -2.995 1.00 0.00 N ATOM 219 CA THR A 18 -5.525 2.926 -3.700 1.00 0.00 C ATOM 220 C THR A 18 -4.562 2.602 -4.836 1.00 0.00 C ATOM 221 O THR A 18 -3.820 3.467 -5.300 1.00 0.00 O ATOM 222 CB THR A 18 -4.857 3.934 -2.747 1.00 0.00 C ATOM 223 OG1 THR A 18 -5.728 4.220 -1.647 1.00 0.00 O ATOM 224 CG2 THR A 18 -4.513 5.224 -3.477 1.00 0.00 C ATOM 0 H THR A 18 -5.270 1.397 -2.289 1.00 0.00 H new ATOM 0 HA THR A 18 -6.430 3.372 -4.112 1.00 0.00 H new ATOM 0 HB THR A 18 -3.934 3.490 -2.373 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.295 4.860 -1.045 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.042 5.920 -2.783 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.826 5.007 -4.295 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.424 5.670 -3.876 1.00 0.00 H new ATOM 232 N GLY A 19 -4.578 1.348 -5.281 1.00 0.00 N ATOM 233 CA GLY A 19 -3.701 0.933 -6.359 1.00 0.00 C ATOM 234 C GLY A 19 -4.435 0.163 -7.439 1.00 0.00 C ATOM 235 O GLY A 19 -4.336 0.490 -8.622 1.00 0.00 O ATOM 0 H GLY A 19 -5.183 0.613 -4.914 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.231 1.812 -6.800 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.901 0.313 -5.954 1.00 0.00 H new ATOM 239 N CYS A 20 -5.173 -0.865 -7.033 1.00 0.00 N ATOM 240 CA CYS A 20 -5.926 -1.685 -7.974 1.00 0.00 C ATOM 241 C CYS A 20 -7.428 -1.502 -7.776 1.00 0.00 C ATOM 242 O CYS A 20 -8.236 -2.147 -8.444 1.00 0.00 O ATOM 243 CB CYS A 20 -5.554 -3.160 -7.808 1.00 0.00 C ATOM 244 SG CYS A 20 -5.868 -3.822 -6.139 1.00 0.00 S ATOM 0 H CYS A 20 -5.265 -1.150 -6.058 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.669 -1.364 -8.983 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.116 -3.749 -8.533 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.498 -3.286 -8.045 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.562 -2.923 -5.251 1.00 0.00 H new ATOM 249 N SER A 21 -7.793 -0.618 -6.853 1.00 0.00 N ATOM 250 CA SER A 21 -9.198 -0.352 -6.564 1.00 0.00 C ATOM 251 C SER A 21 -9.964 -1.653 -6.348 1.00 0.00 C ATOM 252 O SER A 21 -11.066 -1.831 -6.866 1.00 0.00 O ATOM 253 CB SER A 21 -9.834 0.444 -7.706 1.00 0.00 C ATOM 254 OG SER A 21 -9.379 1.786 -7.707 1.00 0.00 O ATOM 0 H SER A 21 -7.136 -0.074 -6.293 1.00 0.00 H new ATOM 0 HA SER A 21 -9.250 0.236 -5.648 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.593 -0.026 -8.659 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.919 0.425 -7.607 1.00 0.00 H new ATOM 0 HG SER A 21 -9.798 2.273 -8.447 1.00 0.00 H new ATOM 260 N ALA A 22 -9.371 -2.560 -5.578 1.00 0.00 N ATOM 261 CA ALA A 22 -9.997 -3.845 -5.290 1.00 0.00 C ATOM 262 C ALA A 22 -10.587 -3.865 -3.884 1.00 0.00 C ATOM 263 O ALA A 22 -9.863 -4.006 -2.898 1.00 0.00 O ATOM 264 CB ALA A 22 -8.990 -4.973 -5.459 1.00 0.00 C ATOM 0 H ALA A 22 -8.458 -2.429 -5.143 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.811 -3.992 -5.999 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.471 -5.926 -5.241 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.620 -4.980 -6.484 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.156 -4.822 -4.773 1.00 0.00 H new ATOM 270 N THR A 23 -11.906 -3.724 -3.798 1.00 0.00 N ATOM 271 CA THR A 23 -12.593 -3.724 -2.512 1.00 0.00 C ATOM 272 C THR A 23 -12.018 -4.787 -1.583 1.00 0.00 C ATOM 273 O THR A 23 -11.539 -5.828 -2.034 1.00 0.00 O ATOM 274 CB THR A 23 -14.104 -3.970 -2.683 1.00 0.00 C ATOM 275 OG1 THR A 23 -14.623 -3.129 -3.719 1.00 0.00 O ATOM 276 CG2 THR A 23 -14.846 -3.699 -1.383 1.00 0.00 C ATOM 0 H THR A 23 -12.520 -3.608 -4.604 1.00 0.00 H new ATOM 0 HA THR A 23 -12.441 -2.739 -2.071 1.00 0.00 H new ATOM 0 HB THR A 23 -14.252 -5.015 -2.956 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.584 -3.293 -3.823 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.911 -3.879 -1.528 1.00 0.00 H new ATOM 0 HG22 THR A 23 -14.468 -4.361 -0.604 1.00 0.00 H new ATOM 0 HG23 THR A 23 -14.691 -2.662 -1.085 1.00 0.00 H new ATOM 394 N ARG A 30 -7.848 -4.747 4.662 1.00 0.00 N ATOM 395 CA ARG A 30 -7.349 -3.418 4.330 1.00 0.00 C ATOM 396 C ARG A 30 -6.033 -3.136 5.049 1.00 0.00 C ATOM 397 O ARG A 30 -6.021 -2.783 6.228 1.00 0.00 O ATOM 398 CB ARG A 30 -8.383 -2.354 4.701 1.00 0.00 C ATOM 399 CG ARG A 30 -8.241 -1.064 3.909 1.00 0.00 C ATOM 400 CD ARG A 30 -9.568 -0.330 3.797 1.00 0.00 C ATOM 401 NE ARG A 30 -9.399 1.034 3.304 1.00 0.00 N ATOM 402 CZ ARG A 30 -10.264 2.014 3.542 1.00 0.00 C ATOM 403 NH1 ARG A 30 -11.352 1.781 4.262 1.00 0.00 N ATOM 404 NH2 ARG A 30 -10.040 3.229 3.059 1.00 0.00 N ATOM 0 HA ARG A 30 -7.171 -3.383 3.255 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.382 -2.760 4.542 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.295 -2.129 5.764 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.507 -0.419 4.391 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.863 -1.288 2.912 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.230 -0.878 3.127 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.052 -0.305 4.773 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.572 1.246 2.746 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.527 0.848 4.635 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.015 2.535 4.443 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.203 3.411 2.505 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.704 3.981 3.242 1.00 0.00 H new ATOM 418 N ARG A 31 -4.926 -3.296 4.330 1.00 0.00 N ATOM 419 CA ARG A 31 -3.605 -3.061 4.900 1.00 0.00 C ATOM 420 C ARG A 31 -3.280 -1.570 4.921 1.00 0.00 C ATOM 421 O ARG A 31 -4.040 -0.751 4.405 1.00 0.00 O ATOM 422 CB ARG A 31 -2.540 -3.814 4.101 1.00 0.00 C ATOM 423 CG ARG A 31 -2.264 -5.215 4.623 1.00 0.00 C ATOM 424 CD ARG A 31 -1.692 -6.112 3.536 1.00 0.00 C ATOM 425 NE ARG A 31 -1.408 -7.457 4.030 1.00 0.00 N ATOM 426 CZ ARG A 31 -2.339 -8.389 4.201 1.00 0.00 C ATOM 427 NH1 ARG A 31 -3.607 -8.124 3.919 1.00 0.00 N ATOM 428 NH2 ARG A 31 -2.002 -9.590 4.655 1.00 0.00 N ATOM 0 H ARG A 31 -4.918 -3.587 3.352 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.608 -3.430 5.926 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.857 -3.879 3.060 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.613 -3.241 4.116 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.565 -5.162 5.458 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.187 -5.650 5.007 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.397 -6.172 2.707 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.776 -5.669 3.145 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.442 -7.694 4.256 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.870 -7.202 3.570 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.320 -8.842 4.051 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.027 -9.798 4.873 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.718 -10.305 4.786 1.00 0.00 H new ATOM 442 N SER A 32 -2.145 -1.226 5.523 1.00 0.00 N ATOM 443 CA SER A 32 -1.722 0.166 5.616 1.00 0.00 C ATOM 444 C SER A 32 -0.242 0.308 5.271 1.00 0.00 C ATOM 445 O SER A 32 0.613 -0.344 5.871 1.00 0.00 O ATOM 446 CB SER A 32 -1.983 0.708 7.022 1.00 0.00 C ATOM 447 OG SER A 32 -1.145 0.078 7.976 1.00 0.00 O ATOM 0 H SER A 32 -1.503 -1.892 5.953 1.00 0.00 H new ATOM 0 HA SER A 32 -2.303 0.745 4.898 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.812 1.784 7.038 1.00 0.00 H new ATOM 0 HB3 SER A 32 -3.028 0.547 7.289 1.00 0.00 H new ATOM 0 HG SER A 32 -0.391 -0.349 7.518 1.00 0.00 H new ATOM 453 N CYS A 33 0.052 1.165 4.299 1.00 0.00 N ATOM 454 CA CYS A 33 1.427 1.394 3.871 1.00 0.00 C ATOM 455 C CYS A 33 2.271 1.937 5.021 1.00 0.00 C ATOM 456 O CYS A 33 1.739 2.401 6.030 1.00 0.00 O ATOM 457 CB CYS A 33 1.461 2.370 2.694 1.00 0.00 C ATOM 458 SG CYS A 33 3.088 2.504 1.885 1.00 0.00 S ATOM 0 H CYS A 33 -0.644 1.713 3.793 1.00 0.00 H new ATOM 0 HA CYS A 33 1.847 0.439 3.555 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.724 2.056 1.954 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.160 3.357 3.045 1.00 0.00 H new ATOM 0 HG CYS A 33 2.926 2.807 0.631 1.00 0.00 H new ATOM 463 N SER A 34 3.589 1.876 4.861 1.00 0.00 N ATOM 464 CA SER A 34 4.507 2.358 5.886 1.00 0.00 C ATOM 465 C SER A 34 5.106 3.704 5.489 1.00 0.00 C ATOM 466 O SER A 34 5.421 4.531 6.344 1.00 0.00 O ATOM 467 CB SER A 34 5.624 1.339 6.120 1.00 0.00 C ATOM 468 OG SER A 34 6.118 1.420 7.446 1.00 0.00 O ATOM 0 H SER A 34 4.045 1.497 4.031 1.00 0.00 H new ATOM 0 HA SER A 34 3.945 2.489 6.810 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.249 0.333 5.929 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.436 1.516 5.415 1.00 0.00 H new ATOM 0 HG SER A 34 6.142 2.358 7.729 1.00 0.00 H new ATOM 474 N ASN A 35 5.261 3.915 4.186 1.00 0.00 N ATOM 475 CA ASN A 35 5.822 5.160 3.675 1.00 0.00 C ATOM 476 C ASN A 35 4.739 6.222 3.520 1.00 0.00 C ATOM 477 O ASN A 35 4.656 7.161 4.313 1.00 0.00 O ATOM 478 CB ASN A 35 6.511 4.918 2.330 1.00 0.00 C ATOM 479 CG ASN A 35 6.988 6.205 1.685 1.00 0.00 C ATOM 480 OD1 ASN A 35 7.589 7.056 2.341 1.00 0.00 O ATOM 481 ND2 ASN A 35 6.720 6.353 0.393 1.00 0.00 N ATOM 0 H ASN A 35 5.006 3.240 3.465 1.00 0.00 H new ATOM 0 HA ASN A 35 6.558 5.520 4.394 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.361 4.251 2.475 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.819 4.412 1.656 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.015 7.198 -0.095 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.219 5.621 -0.111 1.00 0.00 H new ATOM 488 N CYS A 36 3.909 6.068 2.493 1.00 0.00 N ATOM 489 CA CYS A 36 2.830 7.013 2.233 1.00 0.00 C ATOM 490 C CYS A 36 1.780 6.958 3.339 1.00 0.00 C ATOM 491 O CYS A 36 1.207 7.979 3.717 1.00 0.00 O ATOM 492 CB CYS A 36 2.179 6.716 0.881 1.00 0.00 C ATOM 493 SG CYS A 36 1.153 5.211 0.864 1.00 0.00 S ATOM 0 H CYS A 36 3.964 5.297 1.827 1.00 0.00 H new ATOM 0 HA CYS A 36 3.256 8.016 2.211 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.562 7.567 0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.960 6.619 0.127 1.00 0.00 H new ATOM 0 HG CYS A 36 1.868 4.194 1.243 1.00 0.00 H new ATOM 498 N GLY A 37 1.533 5.757 3.853 1.00 0.00 N ATOM 499 CA GLY A 37 0.553 5.590 4.910 1.00 0.00 C ATOM 500 C GLY A 37 -0.868 5.546 4.382 1.00 0.00 C ATOM 501 O GLY A 37 -1.786 6.075 5.007 1.00 0.00 O ATOM 0 H GLY A 37 1.994 4.897 3.556 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.764 4.669 5.454 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.648 6.410 5.622 1.00 0.00 H new ATOM 505 N ASN A 38 -1.048 4.914 3.227 1.00 0.00 N ATOM 506 CA ASN A 38 -2.367 4.804 2.614 1.00 0.00 C ATOM 507 C ASN A 38 -2.891 3.374 2.702 1.00 0.00 C ATOM 508 O ASN A 38 -2.172 2.463 3.109 1.00 0.00 O ATOM 509 CB ASN A 38 -2.311 5.250 1.151 1.00 0.00 C ATOM 510 CG ASN A 38 -1.545 6.546 0.970 1.00 0.00 C ATOM 511 OD1 ASN A 38 -1.398 7.329 1.909 1.00 0.00 O ATOM 512 ND2 ASN A 38 -1.053 6.779 -0.241 1.00 0.00 N ATOM 0 H ASN A 38 -0.298 4.470 2.697 1.00 0.00 H new ATOM 0 HA ASN A 38 -3.049 5.456 3.160 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.843 4.468 0.553 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -3.326 5.375 0.773 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -0.529 7.635 -0.423 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -1.199 6.102 -0.990 1.00 0.00 H new ATOM 519 N SER A 39 -4.150 3.186 2.317 1.00 0.00 N ATOM 520 CA SER A 39 -4.772 1.868 2.356 1.00 0.00 C ATOM 521 C SER A 39 -4.474 1.089 1.078 1.00 0.00 C ATOM 522 O SER A 39 -4.431 1.658 -0.014 1.00 0.00 O ATOM 523 CB SER A 39 -6.284 2.000 2.545 1.00 0.00 C ATOM 524 OG SER A 39 -6.589 2.768 3.696 1.00 0.00 O ATOM 0 H SER A 39 -4.758 3.930 1.975 1.00 0.00 H new ATOM 0 HA SER A 39 -4.354 1.321 3.201 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.724 2.468 1.665 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.730 1.010 2.636 1.00 0.00 H new ATOM 0 HG SER A 39 -7.562 2.839 3.794 1.00 0.00 H new ATOM 530 N PHE A 40 -4.268 -0.215 1.222 1.00 0.00 N ATOM 531 CA PHE A 40 -3.973 -1.074 0.081 1.00 0.00 C ATOM 532 C PHE A 40 -4.404 -2.512 0.356 1.00 0.00 C ATOM 533 O PHE A 40 -4.643 -2.892 1.502 1.00 0.00 O ATOM 534 CB PHE A 40 -2.478 -1.031 -0.244 1.00 0.00 C ATOM 535 CG PHE A 40 -2.010 0.310 -0.735 1.00 0.00 C ATOM 536 CD1 PHE A 40 -2.230 0.697 -2.047 1.00 0.00 C ATOM 537 CD2 PHE A 40 -1.350 1.182 0.116 1.00 0.00 C ATOM 538 CE1 PHE A 40 -1.800 1.930 -2.502 1.00 0.00 C ATOM 539 CE2 PHE A 40 -0.919 2.415 -0.333 1.00 0.00 C ATOM 540 CZ PHE A 40 -1.143 2.789 -1.644 1.00 0.00 C ATOM 0 H PHE A 40 -4.300 -0.701 2.118 1.00 0.00 H new ATOM 0 HA PHE A 40 -4.535 -0.703 -0.776 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -1.912 -1.300 0.648 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -2.257 -1.784 -1.001 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.743 0.028 -2.722 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.171 0.894 1.141 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -1.978 2.220 -3.527 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.407 3.086 0.340 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.805 3.752 -1.997 1.00 0.00 H new ATOM 550 N CYS A 41 -4.502 -3.306 -0.705 1.00 0.00 N ATOM 551 CA CYS A 41 -4.905 -4.702 -0.580 1.00 0.00 C ATOM 552 C CYS A 41 -3.732 -5.568 -0.129 1.00 0.00 C ATOM 553 O CYS A 41 -2.649 -5.062 0.164 1.00 0.00 O ATOM 554 CB CYS A 41 -5.451 -5.218 -1.913 1.00 0.00 C ATOM 555 SG CYS A 41 -4.246 -5.169 -3.279 1.00 0.00 S ATOM 0 H CYS A 41 -4.308 -3.007 -1.661 1.00 0.00 H new ATOM 0 HA CYS A 41 -5.690 -4.762 0.174 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.792 -6.245 -1.781 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.323 -4.625 -2.190 1.00 0.00 H new ATOM 0 HG CYS A 41 -4.814 -4.681 -4.341 1.00 0.00 H new ATOM 560 N SER A 42 -3.957 -6.877 -0.076 1.00 0.00 N ATOM 561 CA SER A 42 -2.921 -7.815 0.342 1.00 0.00 C ATOM 562 C SER A 42 -2.024 -8.193 -0.832 1.00 0.00 C ATOM 563 O SER A 42 -1.219 -9.120 -0.739 1.00 0.00 O ATOM 564 CB SER A 42 -3.553 -9.072 0.941 1.00 0.00 C ATOM 565 OG SER A 42 -2.564 -9.939 1.469 1.00 0.00 O ATOM 0 H SER A 42 -4.847 -7.312 -0.317 1.00 0.00 H new ATOM 0 HA SER A 42 -2.309 -7.327 1.101 1.00 0.00 H new ATOM 0 HB2 SER A 42 -4.252 -8.791 1.728 1.00 0.00 H new ATOM 0 HB3 SER A 42 -4.127 -9.594 0.176 1.00 0.00 H new ATOM 0 HG SER A 42 -1.741 -9.855 0.943 1.00 0.00 H new ATOM 571 N ARG A 43 -2.168 -7.467 -1.936 1.00 0.00 N ATOM 572 CA ARG A 43 -1.372 -7.726 -3.130 1.00 0.00 C ATOM 573 C ARG A 43 -0.510 -6.518 -3.482 1.00 0.00 C ATOM 574 O ARG A 43 0.545 -6.653 -4.102 1.00 0.00 O ATOM 575 CB ARG A 43 -2.282 -8.078 -4.309 1.00 0.00 C ATOM 576 CG ARG A 43 -2.886 -9.469 -4.219 1.00 0.00 C ATOM 577 CD ARG A 43 -3.296 -9.989 -5.588 1.00 0.00 C ATOM 578 NE ARG A 43 -2.214 -10.719 -6.242 1.00 0.00 N ATOM 579 CZ ARG A 43 -2.136 -10.896 -7.557 1.00 0.00 C ATOM 580 NH1 ARG A 43 -3.072 -10.397 -8.352 1.00 0.00 N ATOM 581 NH2 ARG A 43 -1.121 -11.573 -8.077 1.00 0.00 N ATOM 0 H ARG A 43 -2.828 -6.695 -2.028 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.715 -8.571 -2.922 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.087 -7.345 -4.367 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.711 -7.998 -5.234 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.164 -10.152 -3.771 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.755 -9.447 -3.562 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.162 -10.642 -5.483 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.601 -9.153 -6.217 1.00 0.00 H new ATOM 0 HE ARG A 43 -1.478 -11.115 -5.658 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -3.854 -9.876 -7.955 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.010 -10.534 -9.361 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -0.399 -11.958 -7.468 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.062 -11.708 -9.086 1.00 0.00 H new ATOM 595 N CYS A 44 -0.966 -5.336 -3.081 1.00 0.00 N ATOM 596 CA CYS A 44 -0.238 -4.102 -3.354 1.00 0.00 C ATOM 597 C CYS A 44 0.718 -3.771 -2.211 1.00 0.00 C ATOM 598 O CYS A 44 1.816 -3.260 -2.436 1.00 0.00 O ATOM 599 CB CYS A 44 -1.216 -2.945 -3.566 1.00 0.00 C ATOM 600 SG CYS A 44 -2.079 -2.986 -5.170 1.00 0.00 S ATOM 0 H CYS A 44 -1.837 -5.206 -2.566 1.00 0.00 H new ATOM 0 HA CYS A 44 0.346 -4.247 -4.263 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.957 -2.958 -2.766 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.673 -2.004 -3.482 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.125 -3.753 -5.081 1.00 0.00 H new ATOM 605 N CYS A 45 0.293 -4.065 -0.988 1.00 0.00 N ATOM 606 CA CYS A 45 1.111 -3.799 0.190 1.00 0.00 C ATOM 607 C CYS A 45 1.964 -5.012 0.546 1.00 0.00 C ATOM 608 O CYS A 45 2.187 -5.304 1.721 1.00 0.00 O ATOM 609 CB CYS A 45 0.225 -3.417 1.377 1.00 0.00 C ATOM 610 SG CYS A 45 1.139 -2.852 2.830 1.00 0.00 S ATOM 0 H CYS A 45 -0.613 -4.488 -0.786 1.00 0.00 H new ATOM 0 HA CYS A 45 1.775 -2.966 -0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.462 -2.630 1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.382 -4.279 1.655 1.00 0.00 H new ATOM 0 HG CYS A 45 1.900 -3.812 3.264 1.00 0.00 H new ATOM 616 N SER A 46 2.437 -5.717 -0.477 1.00 0.00 N ATOM 617 CA SER A 46 3.261 -6.902 -0.272 1.00 0.00 C ATOM 618 C SER A 46 4.695 -6.653 -0.729 1.00 0.00 C ATOM 619 O SER A 46 5.330 -7.525 -1.322 1.00 0.00 O ATOM 620 CB SER A 46 2.673 -8.095 -1.028 1.00 0.00 C ATOM 621 OG SER A 46 2.977 -9.314 -0.374 1.00 0.00 O ATOM 0 H SER A 46 2.264 -5.488 -1.456 1.00 0.00 H new ATOM 0 HA SER A 46 3.272 -7.126 0.795 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.592 -7.982 -1.108 1.00 0.00 H new ATOM 0 HB3 SER A 46 3.067 -8.116 -2.044 1.00 0.00 H new ATOM 0 HG SER A 46 2.589 -10.060 -0.876 1.00 0.00 H new ATOM 627 N PHE A 47 5.199 -5.456 -0.450 1.00 0.00 N ATOM 628 CA PHE A 47 6.557 -5.089 -0.833 1.00 0.00 C ATOM 629 C PHE A 47 7.393 -4.739 0.395 1.00 0.00 C ATOM 630 O PHE A 47 7.031 -3.859 1.176 1.00 0.00 O ATOM 631 CB PHE A 47 6.535 -3.906 -1.803 1.00 0.00 C ATOM 632 CG PHE A 47 6.001 -4.255 -3.162 1.00 0.00 C ATOM 633 CD1 PHE A 47 4.644 -4.179 -3.429 1.00 0.00 C ATOM 634 CD2 PHE A 47 6.857 -4.661 -4.174 1.00 0.00 C ATOM 635 CE1 PHE A 47 4.149 -4.499 -4.679 1.00 0.00 C ATOM 636 CE2 PHE A 47 6.368 -4.983 -5.426 1.00 0.00 C ATOM 637 CZ PHE A 47 5.012 -4.903 -5.678 1.00 0.00 C ATOM 0 H PHE A 47 4.687 -4.723 0.040 1.00 0.00 H new ATOM 0 HA PHE A 47 7.012 -5.947 -1.328 1.00 0.00 H new ATOM 0 HB2 PHE A 47 5.927 -3.108 -1.377 1.00 0.00 H new ATOM 0 HB3 PHE A 47 7.547 -3.514 -1.909 1.00 0.00 H new ATOM 0 HD1 PHE A 47 3.964 -3.866 -2.651 1.00 0.00 H new ATOM 0 HD2 PHE A 47 7.918 -4.726 -3.982 1.00 0.00 H new ATOM 0 HE1 PHE A 47 3.089 -4.433 -4.874 1.00 0.00 H new ATOM 0 HE2 PHE A 47 7.045 -5.297 -6.207 1.00 0.00 H new ATOM 0 HZ PHE A 47 4.628 -5.156 -6.655 1.00 0.00 H new ATOM 647 N LYS A 48 8.512 -5.435 0.560 1.00 0.00 N ATOM 648 CA LYS A 48 9.402 -5.200 1.691 1.00 0.00 C ATOM 649 C LYS A 48 10.489 -4.194 1.328 1.00 0.00 C ATOM 650 O LYS A 48 11.188 -4.355 0.327 1.00 0.00 O ATOM 651 CB LYS A 48 10.039 -6.514 2.148 1.00 0.00 C ATOM 652 CG LYS A 48 9.088 -7.417 2.915 1.00 0.00 C ATOM 653 CD LYS A 48 9.746 -8.737 3.279 1.00 0.00 C ATOM 654 CE LYS A 48 10.484 -8.645 4.606 1.00 0.00 C ATOM 655 NZ LYS A 48 11.421 -9.786 4.800 1.00 0.00 N ATOM 0 H LYS A 48 8.825 -6.168 -0.076 1.00 0.00 H new ATOM 0 HA LYS A 48 8.809 -4.788 2.508 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.411 -7.050 1.275 1.00 0.00 H new ATOM 0 HB3 LYS A 48 10.901 -6.291 2.777 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.757 -6.912 3.822 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.199 -7.606 2.313 1.00 0.00 H new ATOM 0 HD2 LYS A 48 8.989 -9.519 3.336 1.00 0.00 H new ATOM 0 HD3 LYS A 48 10.444 -9.026 2.493 1.00 0.00 H new ATOM 0 HE2 LYS A 48 11.039 -7.708 4.649 1.00 0.00 H new ATOM 0 HE3 LYS A 48 9.762 -8.625 5.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 11.904 -9.687 5.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 10.888 -10.679 4.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 12.126 -9.790 4.035 1.00 0.00 H new ATOM 669 N VAL A 49 10.628 -3.157 2.148 1.00 0.00 N ATOM 670 CA VAL A 49 11.633 -2.127 1.915 1.00 0.00 C ATOM 671 C VAL A 49 12.175 -1.579 3.231 1.00 0.00 C ATOM 672 O VAL A 49 11.474 -1.517 4.241 1.00 0.00 O ATOM 673 CB VAL A 49 11.061 -0.963 1.084 1.00 0.00 C ATOM 674 CG1 VAL A 49 10.592 -1.458 -0.276 1.00 0.00 C ATOM 675 CG2 VAL A 49 9.926 -0.282 1.833 1.00 0.00 C ATOM 0 H VAL A 49 10.057 -3.008 2.980 1.00 0.00 H new ATOM 0 HA VAL A 49 12.444 -2.597 1.359 1.00 0.00 H new ATOM 0 HB VAL A 49 11.852 -0.230 0.924 1.00 0.00 H new ATOM 0 HG11 VAL A 49 10.191 -0.622 -0.849 1.00 0.00 H new ATOM 0 HG12 VAL A 49 11.433 -1.896 -0.814 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.816 -2.211 -0.141 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.534 0.538 1.232 1.00 0.00 H new ATOM 0 HG22 VAL A 49 9.132 -1.004 2.025 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.298 0.109 2.780 1.00 0.00 H new ATOM 685 N PRO A 50 13.453 -1.172 3.221 1.00 0.00 N ATOM 686 CA PRO A 50 14.117 -0.621 4.405 1.00 0.00 C ATOM 687 C PRO A 50 13.579 0.755 4.784 1.00 0.00 C ATOM 688 O PRO A 50 13.230 1.557 3.918 1.00 0.00 O ATOM 689 CB PRO A 50 15.583 -0.522 3.976 1.00 0.00 C ATOM 690 CG PRO A 50 15.536 -0.409 2.491 1.00 0.00 C ATOM 691 CD PRO A 50 14.347 -1.218 2.052 1.00 0.00 C ATOM 0 HA PRO A 50 13.958 -1.241 5.287 1.00 0.00 H new ATOM 0 HB2 PRO A 50 16.069 0.345 4.424 1.00 0.00 H new ATOM 0 HB3 PRO A 50 16.147 -1.401 4.289 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.436 0.631 2.182 1.00 0.00 H new ATOM 0 HG3 PRO A 50 16.454 -0.788 2.041 1.00 0.00 H new ATOM 0 HD2 PRO A 50 13.874 -0.791 1.168 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.628 -2.241 1.801 1.00 0.00 H new ATOM 699 N LYS A 51 13.516 1.022 6.084 1.00 0.00 N ATOM 700 CA LYS A 51 13.022 2.302 6.579 1.00 0.00 C ATOM 701 C LYS A 51 14.168 3.291 6.768 1.00 0.00 C ATOM 702 O LYS A 51 13.974 4.503 6.687 1.00 0.00 O ATOM 703 CB LYS A 51 12.278 2.108 7.903 1.00 0.00 C ATOM 704 CG LYS A 51 13.064 1.313 8.931 1.00 0.00 C ATOM 705 CD LYS A 51 12.392 1.345 10.293 1.00 0.00 C ATOM 706 CE LYS A 51 11.159 0.456 10.328 1.00 0.00 C ATOM 707 NZ LYS A 51 10.429 0.570 11.620 1.00 0.00 N ATOM 0 H LYS A 51 13.801 0.369 6.814 1.00 0.00 H new ATOM 0 HA LYS A 51 12.333 2.708 5.838 1.00 0.00 H new ATOM 0 HB2 LYS A 51 12.035 3.085 8.320 1.00 0.00 H new ATOM 0 HB3 LYS A 51 11.333 1.600 7.708 1.00 0.00 H new ATOM 0 HG2 LYS A 51 13.162 0.280 8.597 1.00 0.00 H new ATOM 0 HG3 LYS A 51 14.073 1.718 9.012 1.00 0.00 H new ATOM 0 HD2 LYS A 51 13.099 1.019 11.056 1.00 0.00 H new ATOM 0 HD3 LYS A 51 12.110 2.369 10.537 1.00 0.00 H new ATOM 0 HE2 LYS A 51 10.492 0.727 9.509 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.454 -0.581 10.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 9.595 -0.051 11.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 11.057 0.287 12.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 10.124 1.554 11.761 1.00 0.00 H new ATOM 896 N THR A 65 12.980 -4.236 7.873 1.00 0.00 N ATOM 897 CA THR A 65 12.207 -4.357 6.643 1.00 0.00 C ATOM 898 C THR A 65 10.734 -4.053 6.888 1.00 0.00 C ATOM 899 O THR A 65 10.068 -4.739 7.663 1.00 0.00 O ATOM 900 CB THR A 65 12.335 -5.766 6.035 1.00 0.00 C ATOM 901 OG1 THR A 65 12.088 -6.757 7.039 1.00 0.00 O ATOM 902 CG2 THR A 65 13.720 -5.974 5.439 1.00 0.00 C ATOM 0 HA THR A 65 12.614 -3.629 5.941 1.00 0.00 H new ATOM 0 HB THR A 65 11.596 -5.864 5.240 1.00 0.00 H new ATOM 0 HG1 THR A 65 12.386 -6.421 7.910 1.00 0.00 H new ATOM 0 HG21 THR A 65 13.787 -6.976 5.015 1.00 0.00 H new ATOM 0 HG22 THR A 65 13.893 -5.236 4.655 1.00 0.00 H new ATOM 0 HG23 THR A 65 14.473 -5.859 6.219 1.00 0.00 H new ATOM 910 N VAL A 66 10.228 -3.020 6.220 1.00 0.00 N ATOM 911 CA VAL A 66 8.832 -2.627 6.364 1.00 0.00 C ATOM 912 C VAL A 66 8.041 -2.936 5.098 1.00 0.00 C ATOM 913 O VAL A 66 8.615 -3.140 4.028 1.00 0.00 O ATOM 914 CB VAL A 66 8.702 -1.126 6.683 1.00 0.00 C ATOM 915 CG1 VAL A 66 9.365 -0.803 8.014 1.00 0.00 C ATOM 916 CG2 VAL A 66 9.301 -0.289 5.563 1.00 0.00 C ATOM 0 H VAL A 66 10.765 -2.441 5.574 1.00 0.00 H new ATOM 0 HA VAL A 66 8.424 -3.204 7.194 1.00 0.00 H new ATOM 0 HB VAL A 66 7.643 -0.880 6.763 1.00 0.00 H new ATOM 0 HG11 VAL A 66 9.263 0.262 8.222 1.00 0.00 H new ATOM 0 HG12 VAL A 66 8.885 -1.376 8.808 1.00 0.00 H new ATOM 0 HG13 VAL A 66 10.422 -1.064 7.967 1.00 0.00 H new ATOM 0 HG21 VAL A 66 9.200 0.769 5.806 1.00 0.00 H new ATOM 0 HG22 VAL A 66 10.356 -0.536 5.449 1.00 0.00 H new ATOM 0 HG23 VAL A 66 8.776 -0.499 4.631 1.00 0.00 H new ATOM 926 N PHE A 67 6.719 -2.969 5.226 1.00 0.00 N ATOM 927 CA PHE A 67 5.847 -3.254 4.092 1.00 0.00 C ATOM 928 C PHE A 67 5.285 -1.965 3.501 1.00 0.00 C ATOM 929 O PHE A 67 4.802 -1.095 4.225 1.00 0.00 O ATOM 930 CB PHE A 67 4.702 -4.174 4.520 1.00 0.00 C ATOM 931 CG PHE A 67 5.075 -5.629 4.536 1.00 0.00 C ATOM 932 CD1 PHE A 67 5.266 -6.321 3.351 1.00 0.00 C ATOM 933 CD2 PHE A 67 5.235 -6.304 5.735 1.00 0.00 C ATOM 934 CE1 PHE A 67 5.609 -7.660 3.363 1.00 0.00 C ATOM 935 CE2 PHE A 67 5.578 -7.643 5.753 1.00 0.00 C ATOM 936 CZ PHE A 67 5.766 -8.321 4.565 1.00 0.00 C ATOM 0 H PHE A 67 6.227 -2.802 6.104 1.00 0.00 H new ATOM 0 HA PHE A 67 6.440 -3.756 3.327 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.365 -3.883 5.515 1.00 0.00 H new ATOM 0 HB3 PHE A 67 3.859 -4.031 3.844 1.00 0.00 H new ATOM 0 HD1 PHE A 67 5.146 -5.809 2.408 1.00 0.00 H new ATOM 0 HD2 PHE A 67 5.090 -5.778 6.667 1.00 0.00 H new ATOM 0 HE1 PHE A 67 5.754 -8.189 2.433 1.00 0.00 H new ATOM 0 HE2 PHE A 67 5.699 -8.158 6.695 1.00 0.00 H new ATOM 0 HZ PHE A 67 6.035 -9.367 4.576 1.00 0.00 H new ATOM 946 N VAL A 68 5.352 -1.849 2.178 1.00 0.00 N ATOM 947 CA VAL A 68 4.850 -0.667 1.487 1.00 0.00 C ATOM 948 C VAL A 68 4.033 -1.054 0.260 1.00 0.00 C ATOM 949 O VAL A 68 4.035 -2.211 -0.162 1.00 0.00 O ATOM 950 CB VAL A 68 6.001 0.260 1.054 1.00 0.00 C ATOM 951 CG1 VAL A 68 6.759 0.775 2.268 1.00 0.00 C ATOM 952 CG2 VAL A 68 6.937 -0.464 0.098 1.00 0.00 C ATOM 0 H VAL A 68 5.749 -2.560 1.563 1.00 0.00 H new ATOM 0 HA VAL A 68 4.211 -0.135 2.192 1.00 0.00 H new ATOM 0 HB VAL A 68 5.576 1.117 0.531 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.568 1.428 1.942 1.00 0.00 H new ATOM 0 HG12 VAL A 68 6.079 1.333 2.911 1.00 0.00 H new ATOM 0 HG13 VAL A 68 7.174 -0.067 2.822 1.00 0.00 H new ATOM 0 HG21 VAL A 68 7.744 0.206 -0.198 1.00 0.00 H new ATOM 0 HG22 VAL A 68 7.356 -1.341 0.593 1.00 0.00 H new ATOM 0 HG23 VAL A 68 6.383 -0.777 -0.787 1.00 0.00 H new ATOM 962 N CYS A 69 3.335 -0.078 -0.311 1.00 0.00 N ATOM 963 CA CYS A 69 2.512 -0.314 -1.491 1.00 0.00 C ATOM 964 C CYS A 69 3.333 -0.152 -2.767 1.00 0.00 C ATOM 965 O CYS A 69 4.184 0.731 -2.862 1.00 0.00 O ATOM 966 CB CYS A 69 1.323 0.648 -1.510 1.00 0.00 C ATOM 967 SG CYS A 69 1.767 2.372 -1.894 1.00 0.00 S ATOM 0 H CYS A 69 3.323 0.885 0.025 1.00 0.00 H new ATOM 0 HA CYS A 69 2.141 -1.338 -1.446 1.00 0.00 H new ATOM 0 HB2 CYS A 69 0.598 0.298 -2.245 1.00 0.00 H new ATOM 0 HB3 CYS A 69 0.830 0.619 -0.538 1.00 0.00 H new ATOM 0 HG CYS A 69 0.791 3.159 -1.548 1.00 0.00 H new ATOM 972 N ALA A 70 3.069 -1.010 -3.747 1.00 0.00 N ATOM 973 CA ALA A 70 3.780 -0.961 -5.018 1.00 0.00 C ATOM 974 C ALA A 70 4.083 0.478 -5.422 1.00 0.00 C ATOM 975 O ALA A 70 5.240 0.843 -5.633 1.00 0.00 O ATOM 976 CB ALA A 70 2.972 -1.657 -6.103 1.00 0.00 C ATOM 0 H ALA A 70 2.367 -1.748 -3.685 1.00 0.00 H new ATOM 0 HA ALA A 70 4.728 -1.484 -4.896 1.00 0.00 H new ATOM 0 HB1 ALA A 70 3.516 -1.612 -7.047 1.00 0.00 H new ATOM 0 HB2 ALA A 70 2.812 -2.699 -5.825 1.00 0.00 H new ATOM 0 HB3 ALA A 70 2.009 -1.159 -6.215 1.00 0.00 H new ATOM 982 N SER A 71 3.037 1.290 -5.529 1.00 0.00 N ATOM 983 CA SER A 71 3.191 2.689 -5.912 1.00 0.00 C ATOM 984 C SER A 71 4.420 3.302 -5.249 1.00 0.00 C ATOM 985 O SER A 71 5.174 4.045 -5.878 1.00 0.00 O ATOM 986 CB SER A 71 1.941 3.485 -5.531 1.00 0.00 C ATOM 987 OG SER A 71 0.960 3.413 -6.551 1.00 0.00 O ATOM 0 H SER A 71 2.073 1.004 -5.356 1.00 0.00 H new ATOM 0 HA SER A 71 3.324 2.731 -6.993 1.00 0.00 H new ATOM 0 HB2 SER A 71 1.530 3.098 -4.599 1.00 0.00 H new ATOM 0 HB3 SER A 71 2.209 4.526 -5.353 1.00 0.00 H new ATOM 0 HG SER A 71 0.171 3.928 -6.283 1.00 0.00 H new ATOM 993 N CYS A 72 4.616 2.985 -3.974 1.00 0.00 N ATOM 994 CA CYS A 72 5.753 3.503 -3.222 1.00 0.00 C ATOM 995 C CYS A 72 7.006 2.674 -3.490 1.00 0.00 C ATOM 996 O CYS A 72 8.019 3.195 -3.953 1.00 0.00 O ATOM 997 CB CYS A 72 5.441 3.508 -1.724 1.00 0.00 C ATOM 998 SG CYS A 72 4.220 4.763 -1.223 1.00 0.00 S ATOM 0 H CYS A 72 4.002 2.371 -3.439 1.00 0.00 H new ATOM 0 HA CYS A 72 5.939 4.526 -3.551 1.00 0.00 H new ATOM 0 HB2 CYS A 72 5.072 2.523 -1.437 1.00 0.00 H new ATOM 0 HB3 CYS A 72 6.366 3.675 -1.172 1.00 0.00 H new ATOM 0 HG CYS A 72 3.024 4.261 -1.303 1.00 0.00 H new ATOM 1003 N ASN A 73 6.927 1.381 -3.194 1.00 0.00 N ATOM 1004 CA ASN A 73 8.054 0.479 -3.402 1.00 0.00 C ATOM 1005 C ASN A 73 8.807 0.835 -4.681 1.00 0.00 C ATOM 1006 O ASN A 73 10.035 0.768 -4.728 1.00 0.00 O ATOM 1007 CB ASN A 73 7.569 -0.970 -3.470 1.00 0.00 C ATOM 1008 CG ASN A 73 8.696 -1.945 -3.750 1.00 0.00 C ATOM 1009 OD1 ASN A 73 9.274 -2.524 -2.830 1.00 0.00 O ATOM 1010 ND2 ASN A 73 9.015 -2.130 -5.026 1.00 0.00 N ATOM 0 H ASN A 73 6.095 0.934 -2.809 1.00 0.00 H new ATOM 0 HA ASN A 73 8.735 0.588 -2.558 1.00 0.00 H new ATOM 0 HB2 ASN A 73 7.090 -1.234 -2.527 1.00 0.00 H new ATOM 0 HB3 ASN A 73 6.812 -1.061 -4.249 1.00 0.00 H new ATOM 0 HD21 ASN A 73 9.766 -2.773 -5.276 1.00 0.00 H new ATOM 0 HD22 ASN A 73 8.509 -1.629 -5.756 1.00 0.00 H new ATOM 1017 N GLN A 74 8.061 1.214 -5.714 1.00 0.00 N ATOM 1018 CA GLN A 74 8.658 1.581 -6.993 1.00 0.00 C ATOM 1019 C GLN A 74 9.404 2.907 -6.885 1.00 0.00 C ATOM 1020 O GLN A 74 10.524 3.044 -7.379 1.00 0.00 O ATOM 1021 CB GLN A 74 7.581 1.674 -8.074 1.00 0.00 C ATOM 1022 CG GLN A 74 7.063 0.322 -8.536 1.00 0.00 C ATOM 1023 CD GLN A 74 6.060 0.436 -9.667 1.00 0.00 C ATOM 1024 OE1 GLN A 74 6.367 0.121 -10.818 1.00 0.00 O ATOM 1025 NE2 GLN A 74 4.854 0.888 -9.346 1.00 0.00 N ATOM 0 H GLN A 74 7.043 1.275 -5.690 1.00 0.00 H new ATOM 0 HA GLN A 74 9.372 0.805 -7.268 1.00 0.00 H new ATOM 0 HB2 GLN A 74 6.746 2.263 -7.693 1.00 0.00 H new ATOM 0 HB3 GLN A 74 7.985 2.211 -8.932 1.00 0.00 H new ATOM 0 HG2 GLN A 74 7.903 -0.293 -8.861 1.00 0.00 H new ATOM 0 HG3 GLN A 74 6.599 -0.192 -7.694 1.00 0.00 H new ATOM 0 HE21 GLN A 74 4.643 1.137 -8.380 1.00 0.00 H new ATOM 0 HE22 GLN A 74 4.138 0.986 -10.066 1.00 0.00 H new ATOM 1034 N THR A 75 8.776 3.882 -6.236 1.00 0.00 N ATOM 1035 CA THR A 75 9.379 5.198 -6.065 1.00 0.00 C ATOM 1036 C THR A 75 10.619 5.124 -5.181 1.00 0.00 C ATOM 1037 O THR A 75 11.633 5.765 -5.461 1.00 0.00 O ATOM 1038 CB THR A 75 8.382 6.197 -5.447 1.00 0.00 C ATOM 1039 OG1 THR A 75 7.192 6.254 -6.241 1.00 0.00 O ATOM 1040 CG2 THR A 75 8.998 7.584 -5.347 1.00 0.00 C ATOM 0 H THR A 75 7.850 3.785 -5.820 1.00 0.00 H new ATOM 0 HA THR A 75 9.664 5.546 -7.058 1.00 0.00 H new ATOM 0 HB THR A 75 8.133 5.855 -4.443 1.00 0.00 H new ATOM 0 HG1 THR A 75 6.615 5.493 -6.021 1.00 0.00 H new ATOM 0 HG21 THR A 75 8.276 8.272 -4.908 1.00 0.00 H new ATOM 0 HG22 THR A 75 9.888 7.542 -4.719 1.00 0.00 H new ATOM 0 HG23 THR A 75 9.273 7.933 -6.343 1.00 0.00 H new ATOM 1048 N LEU A 76 10.533 4.337 -4.114 1.00 0.00 N ATOM 1049 CA LEU A 76 11.650 4.178 -3.189 1.00 0.00 C ATOM 1050 C LEU A 76 12.833 3.503 -3.875 1.00 0.00 C ATOM 1051 O LEU A 76 13.965 3.980 -3.794 1.00 0.00 O ATOM 1052 CB LEU A 76 11.217 3.360 -1.972 1.00 0.00 C ATOM 1053 CG LEU A 76 10.086 3.954 -1.131 1.00 0.00 C ATOM 1054 CD1 LEU A 76 9.611 2.952 -0.090 1.00 0.00 C ATOM 1055 CD2 LEU A 76 10.539 5.244 -0.464 1.00 0.00 C ATOM 0 H LEU A 76 9.702 3.799 -3.868 1.00 0.00 H new ATOM 0 HA LEU A 76 11.962 5.169 -2.860 1.00 0.00 H new ATOM 0 HB2 LEU A 76 10.908 2.372 -2.315 1.00 0.00 H new ATOM 0 HB3 LEU A 76 12.085 3.217 -1.328 1.00 0.00 H new ATOM 0 HG LEU A 76 9.250 4.184 -1.792 1.00 0.00 H new ATOM 0 HD11 LEU A 76 8.806 3.393 0.499 1.00 0.00 H new ATOM 0 HD12 LEU A 76 9.246 2.054 -0.589 1.00 0.00 H new ATOM 0 HD13 LEU A 76 10.440 2.690 0.568 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.722 5.653 0.130 1.00 0.00 H new ATOM 0 HD22 LEU A 76 11.391 5.039 0.184 1.00 0.00 H new ATOM 0 HD23 LEU A 76 10.829 5.966 -1.227 1.00 0.00 H new