USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=21 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 161:sc= 0.302 USER MOD Set 1.2: A 35 ASN : amide:sc= 0.507 K(o=-9.5,f=-10) USER MOD Set 1.3: A 36 CYS SG : rot -55:sc= -5.13! USER MOD Set 1.4: A 38 ASN : amide:sc= -4.83! C(o=-9.5!,f=-9.3!) USER MOD Set 1.5: A 69 CYS SG : rot -165:sc= -1.47! USER MOD Set 1.6: A 72 CYS SG : rot 86:sc= 1.12 USER MOD Set 2.1: A 18 THR OG1 : rot 80:sc= 0.985 USER MOD Set 2.2: A 39 SER OG : rot 180:sc= 0.0207 USER MOD Set 3.1: A 16 ASN : amide:sc= -0.113 K(o=-0.14,f=1.4) USER MOD Set 3.2: A 23 THR OG1 : rot 180:sc= -0.0286 USER MOD Set 4.1: A 17 CYS SG : rot 163:sc= -1.68 USER MOD Set 4.2: A 20 CYS SG : rot -44:sc= -0.376 USER MOD Set 4.3: A 41 CYS SG : rot -143:sc= 1.82 USER MOD Set 4.4: A 44 CYS SG : rot 85:sc= 0.369 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=-0.00368 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 CYS SG : rot -72:sc= -0.555 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+ -163:sc= -0.225 (180deg=-0.517) USER MOD Single : A 65 THR OG1 : rot 32:sc= 0.159 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 73 ASN : amide:sc= -2.38 K(o=-2.4,f=-3.4!) USER MOD Single : A 74 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 THR OG1 : rot 83:sc= 0.48 USER MOD ----------------------------------------------------------------- ATOM 194 N ASN A 16 -11.650 1.433 -0.954 1.00 0.00 N ATOM 195 CA ASN A 16 -10.945 0.407 -1.714 1.00 0.00 C ATOM 196 C ASN A 16 -9.446 0.688 -1.746 1.00 0.00 C ATOM 197 O ASN A 16 -8.987 1.725 -1.267 1.00 0.00 O ATOM 198 CB ASN A 16 -11.492 0.333 -3.141 1.00 0.00 C ATOM 199 CG ASN A 16 -12.981 0.616 -3.205 1.00 0.00 C ATOM 200 OD1 ASN A 16 -13.430 1.470 -3.970 1.00 0.00 O ATOM 201 ND2 ASN A 16 -13.754 -0.101 -2.398 1.00 0.00 N ATOM 0 HA ASN A 16 -11.107 -0.551 -1.220 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.961 1.049 -3.768 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.295 -0.657 -3.552 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -14.763 0.045 -2.396 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -13.338 -0.798 -1.780 1.00 0.00 H new ATOM 208 N CYS A 17 -8.687 -0.244 -2.314 1.00 0.00 N ATOM 209 CA CYS A 17 -7.240 -0.098 -2.409 1.00 0.00 C ATOM 210 C CYS A 17 -6.870 1.119 -3.251 1.00 0.00 C ATOM 211 O CYS A 17 -7.630 1.538 -4.125 1.00 0.00 O ATOM 212 CB CYS A 17 -6.618 -1.359 -3.014 1.00 0.00 C ATOM 213 SG CYS A 17 -4.827 -1.231 -3.319 1.00 0.00 S ATOM 0 H CYS A 17 -9.051 -1.108 -2.715 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.847 0.046 -1.402 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.803 -2.199 -2.345 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.121 -1.584 -3.955 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.328 -2.421 -3.480 1.00 0.00 H new ATOM 218 N THR A 18 -5.697 1.684 -2.982 1.00 0.00 N ATOM 219 CA THR A 18 -5.226 2.853 -3.714 1.00 0.00 C ATOM 220 C THR A 18 -4.238 2.458 -4.805 1.00 0.00 C ATOM 221 O THR A 18 -3.366 3.241 -5.180 1.00 0.00 O ATOM 222 CB THR A 18 -4.554 3.871 -2.773 1.00 0.00 C ATOM 223 OG1 THR A 18 -5.293 3.970 -1.550 1.00 0.00 O ATOM 224 CG2 THR A 18 -4.466 5.240 -3.430 1.00 0.00 C ATOM 0 H THR A 18 -5.056 1.351 -2.262 1.00 0.00 H new ATOM 0 HA THR A 18 -6.102 3.314 -4.171 1.00 0.00 H new ATOM 0 HB THR A 18 -3.543 3.523 -2.560 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.067 3.213 -0.969 1.00 0.00 H new ATOM 0 HG21 THR A 18 -3.988 5.942 -2.746 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.878 5.167 -4.345 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.469 5.593 -3.670 1.00 0.00 H new ATOM 232 N GLY A 19 -4.380 1.237 -5.312 1.00 0.00 N ATOM 233 CA GLY A 19 -3.493 0.760 -6.357 1.00 0.00 C ATOM 234 C GLY A 19 -4.226 -0.027 -7.425 1.00 0.00 C ATOM 235 O GLY A 19 -4.129 0.284 -8.613 1.00 0.00 O ATOM 0 H GLY A 19 -5.093 0.570 -5.018 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.989 1.610 -6.818 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.719 0.133 -5.914 1.00 0.00 H new ATOM 239 N CYS A 20 -4.961 -1.051 -7.004 1.00 0.00 N ATOM 240 CA CYS A 20 -5.712 -1.887 -7.933 1.00 0.00 C ATOM 241 C CYS A 20 -7.209 -1.607 -7.828 1.00 0.00 C ATOM 242 O CYS A 20 -8.006 -2.142 -8.599 1.00 0.00 O ATOM 243 CB CYS A 20 -5.438 -3.366 -7.656 1.00 0.00 C ATOM 244 SG CYS A 20 -5.975 -3.927 -6.008 1.00 0.00 S ATOM 0 H CYS A 20 -5.052 -1.322 -6.025 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.385 -1.647 -8.945 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.942 -3.966 -8.414 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.369 -3.552 -7.761 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.626 -3.049 -5.116 1.00 0.00 H new ATOM 249 N SER A 21 -7.582 -0.765 -6.870 1.00 0.00 N ATOM 250 CA SER A 21 -8.983 -0.417 -6.662 1.00 0.00 C ATOM 251 C SER A 21 -9.803 -1.654 -6.309 1.00 0.00 C ATOM 252 O SER A 21 -10.939 -1.808 -6.758 1.00 0.00 O ATOM 253 CB SER A 21 -9.556 0.249 -7.914 1.00 0.00 C ATOM 254 OG SER A 21 -9.185 1.615 -7.980 1.00 0.00 O ATOM 0 H SER A 21 -6.934 -0.311 -6.226 1.00 0.00 H new ATOM 0 HA SER A 21 -9.038 0.284 -5.829 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.199 -0.271 -8.803 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.643 0.164 -7.910 1.00 0.00 H new ATOM 0 HG SER A 21 -9.562 2.018 -8.790 1.00 0.00 H new ATOM 260 N ALA A 22 -9.220 -2.533 -5.501 1.00 0.00 N ATOM 261 CA ALA A 22 -9.897 -3.755 -5.085 1.00 0.00 C ATOM 262 C ALA A 22 -10.496 -3.604 -3.691 1.00 0.00 C ATOM 263 O ALA A 22 -9.778 -3.380 -2.716 1.00 0.00 O ATOM 264 CB ALA A 22 -8.932 -4.931 -5.122 1.00 0.00 C ATOM 0 H ALA A 22 -8.280 -2.422 -5.121 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.712 -3.945 -5.783 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.451 -5.837 -4.809 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.555 -5.061 -6.137 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.098 -4.739 -4.447 1.00 0.00 H new ATOM 270 N THR A 23 -11.817 -3.726 -3.603 1.00 0.00 N ATOM 271 CA THR A 23 -12.513 -3.601 -2.329 1.00 0.00 C ATOM 272 C THR A 23 -12.105 -4.712 -1.368 1.00 0.00 C ATOM 273 O THR A 23 -11.845 -5.841 -1.783 1.00 0.00 O ATOM 274 CB THR A 23 -14.042 -3.638 -2.518 1.00 0.00 C ATOM 275 OG1 THR A 23 -14.435 -2.689 -3.516 1.00 0.00 O ATOM 276 CG2 THR A 23 -14.756 -3.332 -1.210 1.00 0.00 C ATOM 0 H THR A 23 -12.426 -3.911 -4.400 1.00 0.00 H new ATOM 0 HA THR A 23 -12.229 -2.637 -1.907 1.00 0.00 H new ATOM 0 HB THR A 23 -14.323 -4.641 -2.841 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.408 -2.720 -3.631 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.834 -3.364 -1.368 1.00 0.00 H new ATOM 0 HG22 THR A 23 -14.477 -4.073 -0.461 1.00 0.00 H new ATOM 0 HG23 THR A 23 -14.469 -2.339 -0.863 1.00 0.00 H new ATOM 394 N ARG A 30 -8.030 -4.624 4.059 1.00 0.00 N ATOM 395 CA ARG A 30 -7.592 -3.234 4.052 1.00 0.00 C ATOM 396 C ARG A 30 -6.308 -3.064 4.859 1.00 0.00 C ATOM 397 O ARG A 30 -6.342 -2.971 6.086 1.00 0.00 O ATOM 398 CB ARG A 30 -8.687 -2.329 4.620 1.00 0.00 C ATOM 399 CG ARG A 30 -8.595 -0.889 4.145 1.00 0.00 C ATOM 400 CD ARG A 30 -9.962 -0.223 4.114 1.00 0.00 C ATOM 401 NE ARG A 30 -10.273 0.448 5.373 1.00 0.00 N ATOM 402 CZ ARG A 30 -9.900 1.691 5.655 1.00 0.00 C ATOM 403 NH1 ARG A 30 -9.206 2.395 4.771 1.00 0.00 N ATOM 404 NH2 ARG A 30 -10.220 2.233 6.823 1.00 0.00 N ATOM 0 HA ARG A 30 -7.392 -2.948 3.019 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.661 -2.733 4.342 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.633 -2.348 5.709 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.931 -0.329 4.804 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.153 -0.861 3.149 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.994 0.501 3.300 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.725 -0.972 3.904 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.806 -0.066 6.074 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.958 1.982 3.872 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.921 3.349 4.990 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.753 1.695 7.506 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.933 3.188 7.038 1.00 0.00 H new ATOM 418 N ARG A 31 -5.178 -3.025 4.161 1.00 0.00 N ATOM 419 CA ARG A 31 -3.883 -2.868 4.812 1.00 0.00 C ATOM 420 C ARG A 31 -3.414 -1.418 4.747 1.00 0.00 C ATOM 421 O ARG A 31 -3.897 -0.635 3.929 1.00 0.00 O ATOM 422 CB ARG A 31 -2.845 -3.781 4.157 1.00 0.00 C ATOM 423 CG ARG A 31 -2.750 -5.155 4.800 1.00 0.00 C ATOM 424 CD ARG A 31 -2.039 -6.147 3.893 1.00 0.00 C ATOM 425 NE ARG A 31 -1.618 -7.345 4.615 1.00 0.00 N ATOM 426 CZ ARG A 31 -0.769 -8.240 4.123 1.00 0.00 C ATOM 427 NH1 ARG A 31 -0.253 -8.073 2.913 1.00 0.00 N ATOM 428 NH2 ARG A 31 -0.435 -9.305 4.841 1.00 0.00 N ATOM 0 H ARG A 31 -5.133 -3.100 3.145 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.995 -3.149 5.859 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.092 -3.899 3.102 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.868 -3.299 4.204 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.216 -5.079 5.747 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.751 -5.521 5.028 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.702 -6.431 3.076 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -1.168 -5.669 3.445 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.997 -7.503 5.549 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.508 -7.256 2.358 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.399 -8.762 2.537 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.830 -9.437 5.772 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.217 -9.992 4.462 1.00 0.00 H new ATOM 442 N SER A 32 -2.469 -1.067 5.614 1.00 0.00 N ATOM 443 CA SER A 32 -1.937 0.290 5.658 1.00 0.00 C ATOM 444 C SER A 32 -0.456 0.305 5.292 1.00 0.00 C ATOM 445 O SER A 32 0.340 -0.454 5.845 1.00 0.00 O ATOM 446 CB SER A 32 -2.137 0.894 7.049 1.00 0.00 C ATOM 447 OG SER A 32 -3.511 1.114 7.317 1.00 0.00 O ATOM 0 H SER A 32 -2.056 -1.704 6.295 1.00 0.00 H new ATOM 0 HA SER A 32 -2.480 0.891 4.928 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.719 0.226 7.802 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.594 1.836 7.121 1.00 0.00 H new ATOM 0 HG SER A 32 -3.612 1.499 8.213 1.00 0.00 H new ATOM 453 N CYS A 33 -0.094 1.176 4.355 1.00 0.00 N ATOM 454 CA CYS A 33 1.291 1.292 3.913 1.00 0.00 C ATOM 455 C CYS A 33 2.187 1.769 5.052 1.00 0.00 C ATOM 456 O CYS A 33 1.704 2.264 6.071 1.00 0.00 O ATOM 457 CB CYS A 33 1.391 2.258 2.731 1.00 0.00 C ATOM 458 SG CYS A 33 3.025 2.278 1.925 1.00 0.00 S ATOM 0 H CYS A 33 -0.741 1.811 3.887 1.00 0.00 H new ATOM 0 HA CYS A 33 1.630 0.305 3.597 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.636 1.990 1.992 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.156 3.265 3.077 1.00 0.00 H new ATOM 0 HG CYS A 33 2.915 2.786 0.734 1.00 0.00 H new ATOM 463 N SER A 34 3.495 1.616 4.872 1.00 0.00 N ATOM 464 CA SER A 34 4.460 2.028 5.885 1.00 0.00 C ATOM 465 C SER A 34 5.059 3.389 5.544 1.00 0.00 C ATOM 466 O SER A 34 5.386 4.175 6.432 1.00 0.00 O ATOM 467 CB SER A 34 5.572 0.986 6.014 1.00 0.00 C ATOM 468 OG SER A 34 6.101 0.963 7.329 1.00 0.00 O ATOM 0 H SER A 34 3.911 1.210 4.034 1.00 0.00 H new ATOM 0 HA SER A 34 3.937 2.110 6.838 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.182 0.001 5.758 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.367 1.209 5.303 1.00 0.00 H new ATOM 0 HG SER A 34 7.079 1.014 7.289 1.00 0.00 H new ATOM 474 N ASN A 35 5.198 3.659 4.250 1.00 0.00 N ATOM 475 CA ASN A 35 5.758 4.925 3.790 1.00 0.00 C ATOM 476 C ASN A 35 4.676 5.996 3.694 1.00 0.00 C ATOM 477 O ASN A 35 4.587 6.881 4.545 1.00 0.00 O ATOM 478 CB ASN A 35 6.433 4.743 2.429 1.00 0.00 C ATOM 479 CG ASN A 35 6.966 6.047 1.869 1.00 0.00 C ATOM 480 OD1 ASN A 35 7.615 6.819 2.575 1.00 0.00 O ATOM 481 ND2 ASN A 35 6.695 6.298 0.593 1.00 0.00 N ATOM 0 H ASN A 35 4.931 3.019 3.502 1.00 0.00 H new ATOM 0 HA ASN A 35 6.502 5.250 4.517 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.252 4.030 2.525 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.718 4.314 1.727 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.029 7.160 0.161 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.153 5.629 0.046 1.00 0.00 H new ATOM 488 N CYS A 36 3.855 5.908 2.653 1.00 0.00 N ATOM 489 CA CYS A 36 2.778 6.869 2.445 1.00 0.00 C ATOM 490 C CYS A 36 1.701 6.718 3.516 1.00 0.00 C ATOM 491 O CYS A 36 1.028 7.684 3.874 1.00 0.00 O ATOM 492 CB CYS A 36 2.163 6.684 1.057 1.00 0.00 C ATOM 493 SG CYS A 36 1.112 5.204 0.901 1.00 0.00 S ATOM 0 H CYS A 36 3.915 5.181 1.940 1.00 0.00 H new ATOM 0 HA CYS A 36 3.199 7.872 2.517 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.569 7.565 0.814 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.965 6.627 0.321 1.00 0.00 H new ATOM 0 HG CYS A 36 1.793 4.150 1.243 1.00 0.00 H new ATOM 498 N GLY A 37 1.545 5.499 4.023 1.00 0.00 N ATOM 499 CA GLY A 37 0.548 5.244 5.047 1.00 0.00 C ATOM 500 C GLY A 37 -0.866 5.284 4.503 1.00 0.00 C ATOM 501 O GLY A 37 -1.780 5.768 5.168 1.00 0.00 O ATOM 0 H GLY A 37 2.091 4.684 3.743 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.734 4.268 5.495 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.650 5.984 5.841 1.00 0.00 H new ATOM 505 N ASN A 38 -1.045 4.776 3.288 1.00 0.00 N ATOM 506 CA ASN A 38 -2.358 4.758 2.653 1.00 0.00 C ATOM 507 C ASN A 38 -2.963 3.358 2.694 1.00 0.00 C ATOM 508 O ASN A 38 -2.313 2.402 3.118 1.00 0.00 O ATOM 509 CB ASN A 38 -2.254 5.238 1.204 1.00 0.00 C ATOM 510 CG ASN A 38 -1.504 6.550 1.083 1.00 0.00 C ATOM 511 OD1 ASN A 38 -1.333 7.274 2.064 1.00 0.00 O ATOM 512 ND2 ASN A 38 -1.051 6.863 -0.126 1.00 0.00 N ATOM 0 H ASN A 38 -0.298 4.372 2.724 1.00 0.00 H new ATOM 0 HA ASN A 38 -3.011 5.433 3.206 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.750 4.478 0.607 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -3.255 5.355 0.790 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -0.539 7.733 -0.269 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -1.216 6.233 -0.911 1.00 0.00 H new ATOM 519 N SER A 39 -4.211 3.245 2.251 1.00 0.00 N ATOM 520 CA SER A 39 -4.905 1.962 2.240 1.00 0.00 C ATOM 521 C SER A 39 -4.540 1.157 0.997 1.00 0.00 C ATOM 522 O SER A 39 -4.448 1.701 -0.104 1.00 0.00 O ATOM 523 CB SER A 39 -6.419 2.177 2.296 1.00 0.00 C ATOM 524 OG SER A 39 -6.827 3.171 1.371 1.00 0.00 O ATOM 0 H SER A 39 -4.762 4.026 1.895 1.00 0.00 H new ATOM 0 HA SER A 39 -4.592 1.400 3.120 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.931 1.240 2.077 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.711 2.472 3.304 1.00 0.00 H new ATOM 0 HG SER A 39 -7.798 3.289 1.425 1.00 0.00 H new ATOM 530 N PHE A 40 -4.332 -0.142 1.181 1.00 0.00 N ATOM 531 CA PHE A 40 -3.976 -1.023 0.075 1.00 0.00 C ATOM 532 C PHE A 40 -4.409 -2.458 0.361 1.00 0.00 C ATOM 533 O PHE A 40 -4.688 -2.818 1.505 1.00 0.00 O ATOM 534 CB PHE A 40 -2.467 -0.975 -0.178 1.00 0.00 C ATOM 535 CG PHE A 40 -1.979 0.368 -0.639 1.00 0.00 C ATOM 536 CD1 PHE A 40 -2.203 0.792 -1.939 1.00 0.00 C ATOM 537 CD2 PHE A 40 -1.296 1.207 0.227 1.00 0.00 C ATOM 538 CE1 PHE A 40 -1.756 2.028 -2.367 1.00 0.00 C ATOM 539 CE2 PHE A 40 -0.847 2.444 -0.196 1.00 0.00 C ATOM 540 CZ PHE A 40 -1.076 2.854 -1.495 1.00 0.00 C ATOM 0 H PHE A 40 -4.404 -0.608 2.085 1.00 0.00 H new ATOM 0 HA PHE A 40 -4.499 -0.675 -0.816 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -1.944 -1.248 0.739 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -2.208 -1.723 -0.927 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.733 0.149 -2.626 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.113 0.891 1.243 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -1.939 2.347 -3.383 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.317 3.090 0.489 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.724 3.819 -1.828 1.00 0.00 H new ATOM 550 N CYS A 41 -4.463 -3.274 -0.686 1.00 0.00 N ATOM 551 CA CYS A 41 -4.863 -4.669 -0.550 1.00 0.00 C ATOM 552 C CYS A 41 -3.705 -5.519 -0.036 1.00 0.00 C ATOM 553 O CYS A 41 -2.632 -5.002 0.276 1.00 0.00 O ATOM 554 CB CYS A 41 -5.354 -5.214 -1.893 1.00 0.00 C ATOM 555 SG CYS A 41 -4.116 -5.129 -3.227 1.00 0.00 S ATOM 0 H CYS A 41 -4.234 -2.993 -1.639 1.00 0.00 H new ATOM 0 HA CYS A 41 -5.676 -4.719 0.174 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.660 -6.252 -1.762 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.240 -4.656 -2.198 1.00 0.00 H new ATOM 0 HG CYS A 41 -4.706 -4.841 -4.349 1.00 0.00 H new ATOM 560 N SER A 42 -3.930 -6.826 0.050 1.00 0.00 N ATOM 561 CA SER A 42 -2.907 -7.748 0.529 1.00 0.00 C ATOM 562 C SER A 42 -1.985 -8.176 -0.608 1.00 0.00 C ATOM 563 O SER A 42 -1.139 -9.055 -0.439 1.00 0.00 O ATOM 564 CB SER A 42 -3.557 -8.979 1.164 1.00 0.00 C ATOM 565 OG SER A 42 -4.343 -9.685 0.219 1.00 0.00 O ATOM 0 H SER A 42 -4.812 -7.270 -0.206 1.00 0.00 H new ATOM 0 HA SER A 42 -2.311 -7.231 1.281 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.785 -9.637 1.563 1.00 0.00 H new ATOM 0 HB3 SER A 42 -4.180 -8.673 2.004 1.00 0.00 H new ATOM 0 HG SER A 42 -4.746 -10.468 0.649 1.00 0.00 H new ATOM 571 N ARG A 43 -2.155 -7.548 -1.767 1.00 0.00 N ATOM 572 CA ARG A 43 -1.339 -7.863 -2.934 1.00 0.00 C ATOM 573 C ARG A 43 -0.513 -6.654 -3.362 1.00 0.00 C ATOM 574 O ARG A 43 0.501 -6.793 -4.048 1.00 0.00 O ATOM 575 CB ARG A 43 -2.225 -8.326 -4.092 1.00 0.00 C ATOM 576 CG ARG A 43 -2.589 -9.800 -4.030 1.00 0.00 C ATOM 577 CD ARG A 43 -3.235 -10.270 -5.324 1.00 0.00 C ATOM 578 NE ARG A 43 -2.302 -10.230 -6.447 1.00 0.00 N ATOM 579 CZ ARG A 43 -2.426 -10.987 -7.532 1.00 0.00 C ATOM 580 NH1 ARG A 43 -3.438 -11.836 -7.640 1.00 0.00 N ATOM 581 NH2 ARG A 43 -1.536 -10.894 -8.512 1.00 0.00 N ATOM 0 H ARG A 43 -2.850 -6.818 -1.923 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.657 -8.669 -2.663 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.141 -7.734 -4.097 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.712 -8.127 -5.033 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.693 -10.389 -3.835 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.272 -9.973 -3.198 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.605 -11.287 -5.196 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.098 -9.643 -5.547 1.00 0.00 H new ATOM 0 HE ARG A 43 -1.513 -9.586 -6.396 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -4.124 -11.910 -6.889 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.531 -12.416 -8.474 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -0.756 -10.241 -8.433 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.632 -11.475 -9.345 1.00 0.00 H new ATOM 595 N CYS A 44 -0.953 -5.469 -2.955 1.00 0.00 N ATOM 596 CA CYS A 44 -0.256 -4.235 -3.296 1.00 0.00 C ATOM 597 C CYS A 44 0.711 -3.831 -2.187 1.00 0.00 C ATOM 598 O CYS A 44 1.810 -3.345 -2.455 1.00 0.00 O ATOM 599 CB CYS A 44 -1.262 -3.109 -3.546 1.00 0.00 C ATOM 600 SG CYS A 44 -2.132 -3.229 -5.142 1.00 0.00 S ATOM 0 H CYS A 44 -1.790 -5.337 -2.388 1.00 0.00 H new ATOM 0 HA CYS A 44 0.317 -4.411 -4.207 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.998 -3.109 -2.742 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.740 -2.153 -3.500 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.160 -4.015 -5.018 1.00 0.00 H new ATOM 605 N CYS A 45 0.294 -4.037 -0.943 1.00 0.00 N ATOM 606 CA CYS A 45 1.123 -3.694 0.207 1.00 0.00 C ATOM 607 C CYS A 45 1.988 -4.879 0.627 1.00 0.00 C ATOM 608 O CYS A 45 2.131 -5.166 1.815 1.00 0.00 O ATOM 609 CB CYS A 45 0.247 -3.247 1.379 1.00 0.00 C ATOM 610 SG CYS A 45 1.174 -2.609 2.793 1.00 0.00 S ATOM 0 H CYS A 45 -0.612 -4.440 -0.705 1.00 0.00 H new ATOM 0 HA CYS A 45 1.779 -2.872 -0.082 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.440 -2.476 1.031 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.360 -4.091 1.707 1.00 0.00 H new ATOM 0 HG CYS A 45 1.778 -3.591 3.395 1.00 0.00 H new ATOM 616 N SER A 46 2.560 -5.564 -0.358 1.00 0.00 N ATOM 617 CA SER A 46 3.407 -6.721 -0.092 1.00 0.00 C ATOM 618 C SER A 46 4.826 -6.484 -0.598 1.00 0.00 C ATOM 619 O SER A 46 5.435 -7.363 -1.208 1.00 0.00 O ATOM 620 CB SER A 46 2.820 -7.971 -0.751 1.00 0.00 C ATOM 621 OG SER A 46 3.161 -9.139 -0.024 1.00 0.00 O ATOM 0 H SER A 46 2.452 -5.338 -1.347 1.00 0.00 H new ATOM 0 HA SER A 46 3.446 -6.872 0.987 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.735 -7.879 -0.810 1.00 0.00 H new ATOM 0 HB3 SER A 46 3.189 -8.054 -1.773 1.00 0.00 H new ATOM 0 HG SER A 46 2.773 -9.924 -0.465 1.00 0.00 H new ATOM 627 N PHE A 47 5.348 -5.289 -0.340 1.00 0.00 N ATOM 628 CA PHE A 47 6.695 -4.934 -0.770 1.00 0.00 C ATOM 629 C PHE A 47 7.588 -4.635 0.431 1.00 0.00 C ATOM 630 O PHE A 47 7.326 -3.708 1.199 1.00 0.00 O ATOM 631 CB PHE A 47 6.653 -3.722 -1.703 1.00 0.00 C ATOM 632 CG PHE A 47 6.068 -4.025 -3.053 1.00 0.00 C ATOM 633 CD1 PHE A 47 4.704 -3.914 -3.272 1.00 0.00 C ATOM 634 CD2 PHE A 47 6.881 -4.420 -4.102 1.00 0.00 C ATOM 635 CE1 PHE A 47 4.162 -4.192 -4.513 1.00 0.00 C ATOM 636 CE2 PHE A 47 6.345 -4.698 -5.346 1.00 0.00 C ATOM 637 CZ PHE A 47 4.984 -4.585 -5.551 1.00 0.00 C ATOM 0 H PHE A 47 4.858 -4.550 0.165 1.00 0.00 H new ATOM 0 HA PHE A 47 7.113 -5.784 -1.309 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.069 -2.931 -1.232 1.00 0.00 H new ATOM 0 HB3 PHE A 47 7.665 -3.338 -1.832 1.00 0.00 H new ATOM 0 HD1 PHE A 47 4.057 -3.607 -2.464 1.00 0.00 H new ATOM 0 HD2 PHE A 47 7.946 -4.512 -3.947 1.00 0.00 H new ATOM 0 HE1 PHE A 47 3.097 -4.102 -4.671 1.00 0.00 H new ATOM 0 HE2 PHE A 47 6.990 -5.003 -6.157 1.00 0.00 H new ATOM 0 HZ PHE A 47 4.563 -4.804 -6.521 1.00 0.00 H new ATOM 647 N LYS A 48 8.644 -5.426 0.587 1.00 0.00 N ATOM 648 CA LYS A 48 9.577 -5.247 1.693 1.00 0.00 C ATOM 649 C LYS A 48 10.643 -4.213 1.344 1.00 0.00 C ATOM 650 O LYS A 48 11.370 -4.363 0.361 1.00 0.00 O ATOM 651 CB LYS A 48 10.241 -6.580 2.047 1.00 0.00 C ATOM 652 CG LYS A 48 9.320 -7.545 2.773 1.00 0.00 C ATOM 653 CD LYS A 48 10.055 -8.803 3.201 1.00 0.00 C ATOM 654 CE LYS A 48 10.741 -8.618 4.546 1.00 0.00 C ATOM 655 NZ LYS A 48 11.647 -9.755 4.868 1.00 0.00 N ATOM 0 H LYS A 48 8.875 -6.198 -0.039 1.00 0.00 H new ATOM 0 HA LYS A 48 9.015 -4.887 2.555 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.599 -7.052 1.132 1.00 0.00 H new ATOM 0 HB3 LYS A 48 11.115 -6.387 2.670 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.896 -7.055 3.649 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.487 -7.813 2.123 1.00 0.00 H new ATOM 0 HD2 LYS A 48 9.352 -9.634 3.261 1.00 0.00 H new ATOM 0 HD3 LYS A 48 10.796 -9.067 2.447 1.00 0.00 H new ATOM 0 HE2 LYS A 48 11.312 -7.690 4.538 1.00 0.00 H new ATOM 0 HE3 LYS A 48 9.988 -8.522 5.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 12.095 -9.591 5.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 11.098 -10.638 4.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 12.382 -9.832 4.136 1.00 0.00 H new ATOM 669 N VAL A 49 10.732 -3.164 2.155 1.00 0.00 N ATOM 670 CA VAL A 49 11.711 -2.107 1.934 1.00 0.00 C ATOM 671 C VAL A 49 12.235 -1.558 3.256 1.00 0.00 C ATOM 672 O VAL A 49 11.531 -1.522 4.265 1.00 0.00 O ATOM 673 CB VAL A 49 11.111 -0.950 1.112 1.00 0.00 C ATOM 674 CG1 VAL A 49 10.625 -1.452 -0.239 1.00 0.00 C ATOM 675 CG2 VAL A 49 9.981 -0.281 1.880 1.00 0.00 C ATOM 0 H VAL A 49 10.137 -3.024 2.972 1.00 0.00 H new ATOM 0 HA VAL A 49 12.536 -2.551 1.376 1.00 0.00 H new ATOM 0 HB VAL A 49 11.890 -0.208 0.938 1.00 0.00 H new ATOM 0 HG11 VAL A 49 10.204 -0.621 -0.806 1.00 0.00 H new ATOM 0 HG12 VAL A 49 11.462 -1.881 -0.790 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.860 -2.214 -0.090 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.569 0.534 1.285 1.00 0.00 H new ATOM 0 HG22 VAL A 49 9.199 -1.012 2.086 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.365 0.115 2.820 1.00 0.00 H new ATOM 685 N PRO A 50 13.503 -1.119 3.253 1.00 0.00 N ATOM 686 CA PRO A 50 14.151 -0.562 4.444 1.00 0.00 C ATOM 687 C PRO A 50 13.578 0.796 4.834 1.00 0.00 C ATOM 688 O PRO A 50 13.387 1.668 3.986 1.00 0.00 O ATOM 689 CB PRO A 50 15.615 -0.422 4.019 1.00 0.00 C ATOM 690 CG PRO A 50 15.568 -0.297 2.535 1.00 0.00 C ATOM 691 CD PRO A 50 14.401 -1.131 2.086 1.00 0.00 C ATOM 0 HA PRO A 50 14.006 -1.194 5.320 1.00 0.00 H new ATOM 0 HB2 PRO A 50 16.078 0.453 4.476 1.00 0.00 H new ATOM 0 HB3 PRO A 50 16.201 -1.289 4.325 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.443 0.743 2.235 1.00 0.00 H new ATOM 0 HG3 PRO A 50 16.496 -0.649 2.084 1.00 0.00 H new ATOM 0 HD2 PRO A 50 13.920 -0.707 1.205 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.708 -2.144 1.826 1.00 0.00 H new ATOM 699 N LYS A 51 13.305 0.970 6.123 1.00 0.00 N ATOM 700 CA LYS A 51 12.755 2.223 6.627 1.00 0.00 C ATOM 701 C LYS A 51 13.869 3.171 7.060 1.00 0.00 C ATOM 702 O LYS A 51 13.690 3.980 7.970 1.00 0.00 O ATOM 703 CB LYS A 51 11.814 1.955 7.803 1.00 0.00 C ATOM 704 CG LYS A 51 12.450 1.145 8.919 1.00 0.00 C ATOM 705 CD LYS A 51 11.859 1.500 10.273 1.00 0.00 C ATOM 706 CE LYS A 51 10.436 0.982 10.413 1.00 0.00 C ATOM 707 NZ LYS A 51 9.434 1.976 9.939 1.00 0.00 N ATOM 0 H LYS A 51 13.456 0.258 6.838 1.00 0.00 H new ATOM 0 HA LYS A 51 12.193 2.694 5.820 1.00 0.00 H new ATOM 0 HB2 LYS A 51 11.471 2.907 8.207 1.00 0.00 H new ATOM 0 HB3 LYS A 51 10.933 1.427 7.439 1.00 0.00 H new ATOM 0 HG2 LYS A 51 12.306 0.082 8.726 1.00 0.00 H new ATOM 0 HG3 LYS A 51 13.525 1.324 8.932 1.00 0.00 H new ATOM 0 HD2 LYS A 51 12.480 1.079 11.064 1.00 0.00 H new ATOM 0 HD3 LYS A 51 11.868 2.582 10.403 1.00 0.00 H new ATOM 0 HE2 LYS A 51 10.328 0.058 9.844 1.00 0.00 H new ATOM 0 HE3 LYS A 51 10.240 0.738 11.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 8.494 1.723 10.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 9.696 2.923 10.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 9.411 1.977 8.899 1.00 0.00 H new ATOM 896 N THR A 65 12.938 -4.043 8.052 1.00 0.00 N ATOM 897 CA THR A 65 12.146 -4.283 6.853 1.00 0.00 C ATOM 898 C THR A 65 10.668 -4.005 7.105 1.00 0.00 C ATOM 899 O THR A 65 10.085 -4.516 8.061 1.00 0.00 O ATOM 900 CB THR A 65 12.307 -5.731 6.353 1.00 0.00 C ATOM 901 OG1 THR A 65 11.933 -6.649 7.386 1.00 0.00 O ATOM 902 CG2 THR A 65 13.741 -5.999 5.924 1.00 0.00 C ATOM 0 HA THR A 65 12.516 -3.600 6.088 1.00 0.00 H new ATOM 0 HB THR A 65 11.655 -5.869 5.490 1.00 0.00 H new ATOM 0 HG1 THR A 65 11.221 -6.255 7.932 1.00 0.00 H new ATOM 0 HG21 THR A 65 13.830 -7.028 5.575 1.00 0.00 H new ATOM 0 HG22 THR A 65 14.013 -5.317 5.118 1.00 0.00 H new ATOM 0 HG23 THR A 65 14.409 -5.844 6.771 1.00 0.00 H new ATOM 910 N VAL A 66 10.067 -3.193 6.241 1.00 0.00 N ATOM 911 CA VAL A 66 8.656 -2.850 6.370 1.00 0.00 C ATOM 912 C VAL A 66 7.900 -3.141 5.078 1.00 0.00 C ATOM 913 O VAL A 66 8.504 -3.346 4.025 1.00 0.00 O ATOM 914 CB VAL A 66 8.471 -1.365 6.736 1.00 0.00 C ATOM 915 CG1 VAL A 66 9.258 -1.023 7.992 1.00 0.00 C ATOM 916 CG2 VAL A 66 8.888 -0.474 5.576 1.00 0.00 C ATOM 0 H VAL A 66 10.535 -2.761 5.445 1.00 0.00 H new ATOM 0 HA VAL A 66 8.252 -3.468 7.172 1.00 0.00 H new ATOM 0 HB VAL A 66 7.415 -1.187 6.938 1.00 0.00 H new ATOM 0 HG11 VAL A 66 9.115 0.030 8.235 1.00 0.00 H new ATOM 0 HG12 VAL A 66 8.906 -1.638 8.820 1.00 0.00 H new ATOM 0 HG13 VAL A 66 10.317 -1.216 7.821 1.00 0.00 H new ATOM 0 HG21 VAL A 66 8.751 0.571 5.852 1.00 0.00 H new ATOM 0 HG22 VAL A 66 9.937 -0.652 5.339 1.00 0.00 H new ATOM 0 HG23 VAL A 66 8.276 -0.702 4.704 1.00 0.00 H new ATOM 926 N PHE A 67 6.574 -3.156 5.166 1.00 0.00 N ATOM 927 CA PHE A 67 5.734 -3.422 4.004 1.00 0.00 C ATOM 928 C PHE A 67 5.166 -2.125 3.435 1.00 0.00 C ATOM 929 O PHE A 67 4.558 -1.332 4.154 1.00 0.00 O ATOM 930 CB PHE A 67 4.593 -4.370 4.380 1.00 0.00 C ATOM 931 CG PHE A 67 5.003 -5.815 4.422 1.00 0.00 C ATOM 932 CD1 PHE A 67 5.440 -6.458 3.275 1.00 0.00 C ATOM 933 CD2 PHE A 67 4.952 -6.529 5.608 1.00 0.00 C ATOM 934 CE1 PHE A 67 5.817 -7.787 3.311 1.00 0.00 C ATOM 935 CE2 PHE A 67 5.328 -7.858 5.650 1.00 0.00 C ATOM 936 CZ PHE A 67 5.762 -8.488 4.500 1.00 0.00 C ATOM 0 H PHE A 67 6.058 -2.987 6.030 1.00 0.00 H new ATOM 0 HA PHE A 67 6.352 -3.893 3.240 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.200 -4.084 5.356 1.00 0.00 H new ATOM 0 HB3 PHE A 67 3.781 -4.252 3.662 1.00 0.00 H new ATOM 0 HD1 PHE A 67 5.486 -5.915 2.343 1.00 0.00 H new ATOM 0 HD2 PHE A 67 4.614 -6.041 6.510 1.00 0.00 H new ATOM 0 HE1 PHE A 67 6.155 -8.277 2.410 1.00 0.00 H new ATOM 0 HE2 PHE A 67 5.283 -8.404 6.581 1.00 0.00 H new ATOM 0 HZ PHE A 67 6.058 -9.526 4.530 1.00 0.00 H new ATOM 946 N VAL A 68 5.369 -1.917 2.138 1.00 0.00 N ATOM 947 CA VAL A 68 4.877 -0.717 1.471 1.00 0.00 C ATOM 948 C VAL A 68 4.016 -1.073 0.264 1.00 0.00 C ATOM 949 O VAL A 68 3.871 -2.245 -0.085 1.00 0.00 O ATOM 950 CB VAL A 68 6.038 0.185 1.011 1.00 0.00 C ATOM 951 CG1 VAL A 68 6.848 0.663 2.206 1.00 0.00 C ATOM 952 CG2 VAL A 68 6.922 -0.552 0.016 1.00 0.00 C ATOM 0 H VAL A 68 5.870 -2.563 1.529 1.00 0.00 H new ATOM 0 HA VAL A 68 4.272 -0.176 2.198 1.00 0.00 H new ATOM 0 HB VAL A 68 5.621 1.060 0.513 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.664 1.299 1.862 1.00 0.00 H new ATOM 0 HG12 VAL A 68 6.204 1.230 2.878 1.00 0.00 H new ATOM 0 HG13 VAL A 68 7.257 -0.197 2.736 1.00 0.00 H new ATOM 0 HG21 VAL A 68 7.737 0.100 -0.299 1.00 0.00 H new ATOM 0 HG22 VAL A 68 7.333 -1.446 0.486 1.00 0.00 H new ATOM 0 HG23 VAL A 68 6.330 -0.839 -0.853 1.00 0.00 H new ATOM 962 N CYS A 69 3.446 -0.054 -0.370 1.00 0.00 N ATOM 963 CA CYS A 69 2.598 -0.258 -1.539 1.00 0.00 C ATOM 964 C CYS A 69 3.388 -0.045 -2.827 1.00 0.00 C ATOM 965 O CYS A 69 4.295 0.784 -2.881 1.00 0.00 O ATOM 966 CB CYS A 69 1.401 0.693 -1.499 1.00 0.00 C ATOM 967 SG CYS A 69 1.812 2.423 -1.894 1.00 0.00 S ATOM 0 H CYS A 69 3.556 0.922 -0.094 1.00 0.00 H new ATOM 0 HA CYS A 69 2.237 -1.286 -1.520 1.00 0.00 H new ATOM 0 HB2 CYS A 69 0.647 0.340 -2.202 1.00 0.00 H new ATOM 0 HB3 CYS A 69 0.953 0.655 -0.506 1.00 0.00 H new ATOM 0 HG CYS A 69 0.832 3.196 -1.530 1.00 0.00 H new ATOM 972 N ALA A 70 3.035 -0.800 -3.862 1.00 0.00 N ATOM 973 CA ALA A 70 3.708 -0.693 -5.151 1.00 0.00 C ATOM 974 C ALA A 70 4.027 0.760 -5.485 1.00 0.00 C ATOM 975 O ALA A 70 5.185 1.120 -5.692 1.00 0.00 O ATOM 976 CB ALA A 70 2.853 -1.314 -6.246 1.00 0.00 C ATOM 0 H ALA A 70 2.287 -1.493 -3.833 1.00 0.00 H new ATOM 0 HA ALA A 70 4.650 -1.238 -5.088 1.00 0.00 H new ATOM 0 HB1 ALA A 70 3.368 -1.227 -7.203 1.00 0.00 H new ATOM 0 HB2 ALA A 70 2.681 -2.367 -6.021 1.00 0.00 H new ATOM 0 HB3 ALA A 70 1.897 -0.794 -6.300 1.00 0.00 H new ATOM 982 N SER A 71 2.991 1.591 -5.536 1.00 0.00 N ATOM 983 CA SER A 71 3.160 3.005 -5.849 1.00 0.00 C ATOM 984 C SER A 71 4.402 3.568 -5.166 1.00 0.00 C ATOM 985 O SER A 71 5.133 4.373 -5.745 1.00 0.00 O ATOM 986 CB SER A 71 1.924 3.797 -5.418 1.00 0.00 C ATOM 987 OG SER A 71 0.762 3.329 -6.080 1.00 0.00 O ATOM 0 H SER A 71 2.026 1.309 -5.365 1.00 0.00 H new ATOM 0 HA SER A 71 3.285 3.100 -6.928 1.00 0.00 H new ATOM 0 HB2 SER A 71 1.791 3.711 -4.340 1.00 0.00 H new ATOM 0 HB3 SER A 71 2.071 4.854 -5.638 1.00 0.00 H new ATOM 0 HG SER A 71 -0.014 3.850 -5.786 1.00 0.00 H new ATOM 993 N CYS A 72 4.636 3.139 -3.930 1.00 0.00 N ATOM 994 CA CYS A 72 5.788 3.599 -3.165 1.00 0.00 C ATOM 995 C CYS A 72 7.031 2.784 -3.511 1.00 0.00 C ATOM 996 O CYS A 72 8.028 3.325 -3.987 1.00 0.00 O ATOM 997 CB CYS A 72 5.503 3.503 -1.665 1.00 0.00 C ATOM 998 SG CYS A 72 4.227 4.661 -1.076 1.00 0.00 S ATOM 0 H CYS A 72 4.042 2.473 -3.437 1.00 0.00 H new ATOM 0 HA CYS A 72 5.973 4.641 -3.426 1.00 0.00 H new ATOM 0 HB2 CYS A 72 5.192 2.485 -1.429 1.00 0.00 H new ATOM 0 HB3 CYS A 72 6.427 3.688 -1.118 1.00 0.00 H new ATOM 0 HG CYS A 72 3.052 4.128 -1.234 1.00 0.00 H new ATOM 1003 N ASN A 73 6.962 1.479 -3.269 1.00 0.00 N ATOM 1004 CA ASN A 73 8.081 0.588 -3.554 1.00 0.00 C ATOM 1005 C ASN A 73 8.761 0.971 -4.865 1.00 0.00 C ATOM 1006 O ASN A 73 9.986 0.932 -4.975 1.00 0.00 O ATOM 1007 CB ASN A 73 7.601 -0.863 -3.621 1.00 0.00 C ATOM 1008 CG ASN A 73 8.726 -1.830 -3.934 1.00 0.00 C ATOM 1009 OD1 ASN A 73 9.313 -2.430 -3.033 1.00 0.00 O ATOM 1010 ND2 ASN A 73 9.032 -1.987 -5.217 1.00 0.00 N ATOM 0 H ASN A 73 6.143 1.015 -2.876 1.00 0.00 H new ATOM 0 HA ASN A 73 8.806 0.687 -2.746 1.00 0.00 H new ATOM 0 HB2 ASN A 73 7.145 -1.136 -2.669 1.00 0.00 H new ATOM 0 HB3 ASN A 73 6.827 -0.952 -4.383 1.00 0.00 H new ATOM 0 HD21 ASN A 73 9.780 -2.625 -5.489 1.00 0.00 H new ATOM 0 HD22 ASN A 73 8.519 -1.469 -5.931 1.00 0.00 H new ATOM 1017 N GLN A 74 7.956 1.343 -5.856 1.00 0.00 N ATOM 1018 CA GLN A 74 8.481 1.733 -7.159 1.00 0.00 C ATOM 1019 C GLN A 74 9.272 3.034 -7.061 1.00 0.00 C ATOM 1020 O GLN A 74 10.354 3.160 -7.634 1.00 0.00 O ATOM 1021 CB GLN A 74 7.339 1.892 -8.165 1.00 0.00 C ATOM 1022 CG GLN A 74 6.858 0.574 -8.751 1.00 0.00 C ATOM 1023 CD GLN A 74 5.850 0.766 -9.868 1.00 0.00 C ATOM 1024 OE1 GLN A 74 6.191 0.683 -11.048 1.00 0.00 O ATOM 1025 NE2 GLN A 74 4.601 1.024 -9.500 1.00 0.00 N ATOM 0 H GLN A 74 6.940 1.382 -5.781 1.00 0.00 H new ATOM 0 HA GLN A 74 9.153 0.946 -7.502 1.00 0.00 H new ATOM 0 HB2 GLN A 74 6.502 2.390 -7.676 1.00 0.00 H new ATOM 0 HB3 GLN A 74 7.668 2.542 -8.976 1.00 0.00 H new ATOM 0 HG2 GLN A 74 7.714 0.016 -9.131 1.00 0.00 H new ATOM 0 HG3 GLN A 74 6.409 -0.028 -7.961 1.00 0.00 H new ATOM 0 HE21 GLN A 74 4.363 1.084 -8.510 1.00 0.00 H new ATOM 0 HE22 GLN A 74 3.879 1.162 -10.207 1.00 0.00 H new ATOM 1034 N THR A 75 8.724 4.000 -6.330 1.00 0.00 N ATOM 1035 CA THR A 75 9.377 5.291 -6.158 1.00 0.00 C ATOM 1036 C THR A 75 10.647 5.158 -5.326 1.00 0.00 C ATOM 1037 O THR A 75 11.665 5.785 -5.623 1.00 0.00 O ATOM 1038 CB THR A 75 8.439 6.309 -5.482 1.00 0.00 C ATOM 1039 OG1 THR A 75 7.233 6.443 -6.242 1.00 0.00 O ATOM 1040 CG2 THR A 75 9.116 7.665 -5.352 1.00 0.00 C ATOM 0 H THR A 75 7.829 3.912 -5.848 1.00 0.00 H new ATOM 0 HA THR A 75 9.634 5.650 -7.154 1.00 0.00 H new ATOM 0 HB THR A 75 8.200 5.943 -4.484 1.00 0.00 H new ATOM 0 HG1 THR A 75 6.616 5.719 -6.007 1.00 0.00 H new ATOM 0 HG21 THR A 75 8.435 8.367 -4.872 1.00 0.00 H new ATOM 0 HG22 THR A 75 10.018 7.565 -4.749 1.00 0.00 H new ATOM 0 HG23 THR A 75 9.381 8.036 -6.342 1.00 0.00 H new ATOM 1048 N LEU A 76 10.582 4.338 -4.282 1.00 0.00 N ATOM 1049 CA LEU A 76 11.729 4.122 -3.407 1.00 0.00 C ATOM 1050 C LEU A 76 12.866 3.437 -4.158 1.00 0.00 C ATOM 1051 O LEU A 76 14.013 3.880 -4.105 1.00 0.00 O ATOM 1052 CB LEU A 76 11.320 3.279 -2.198 1.00 0.00 C ATOM 1053 CG LEU A 76 10.239 3.876 -1.297 1.00 0.00 C ATOM 1054 CD1 LEU A 76 9.795 2.864 -0.252 1.00 0.00 C ATOM 1055 CD2 LEU A 76 10.743 5.148 -0.630 1.00 0.00 C ATOM 0 H LEU A 76 9.748 3.812 -4.021 1.00 0.00 H new ATOM 0 HA LEU A 76 12.081 5.095 -3.063 1.00 0.00 H new ATOM 0 HB2 LEU A 76 10.971 2.311 -2.557 1.00 0.00 H new ATOM 0 HB3 LEU A 76 12.207 3.094 -1.593 1.00 0.00 H new ATOM 0 HG LEU A 76 9.378 4.130 -1.915 1.00 0.00 H new ATOM 0 HD11 LEU A 76 9.025 3.307 0.380 1.00 0.00 H new ATOM 0 HD12 LEU A 76 9.393 1.981 -0.749 1.00 0.00 H new ATOM 0 HD13 LEU A 76 10.648 2.578 0.363 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.960 5.559 0.008 1.00 0.00 H new ATOM 0 HD22 LEU A 76 11.620 4.919 -0.025 1.00 0.00 H new ATOM 0 HD23 LEU A 76 11.010 5.878 -1.394 1.00 0.00 H new