USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 307 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 75 THR OG1 : rot 125:sc= 0.0172 USER MOD Set 1.2: A 77 TYR OH : rot 180:sc= 0.00769 USER MOD Set 2.1: A 43 THR OG1 : rot -173:sc= -0.493 USER MOD Set 2.2: A 71 ASN : amide:sc= -3.44! C(o=-3.9!,f=-8.5!) USER MOD Set 3.1: A 35 CYS SG : rot -84:sc= -20! USER MOD Set 3.2: A 59 CYS SG : rot -41:sc= -20.5! USER MOD Single : A 37 ASN : amide:sc= -0.279 X(o=-0.28,f=-0.044) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HD1:sc= -0.797 X(o=-0.8,f=-1.2) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 156:sc= -0.271 (180deg=-1.06) USER MOD ----------------------------------------------------------------- ATOM 232 N CYS A 35 -17.934 0.054 -24.208 1.00 2.44 N ATOM 233 CA CYS A 35 -17.799 0.301 -25.638 1.00 44.20 C ATOM 234 C CYS A 35 -18.893 1.242 -26.133 1.00 42.45 C ATOM 235 O CYS A 35 -19.908 1.436 -25.466 1.00 74.11 O ATOM 236 CB CYS A 35 -17.856 -1.017 -26.412 1.00 22.30 C ATOM 237 SG CYS A 35 -17.021 -0.966 -28.030 1.00 64.52 S ATOM 0 HA CYS A 35 -16.832 0.774 -25.810 1.00 44.20 H new ATOM 0 HB2 CYS A 35 -17.403 -1.802 -25.806 1.00 22.30 H new ATOM 0 HB3 CYS A 35 -18.900 -1.293 -26.562 1.00 22.30 H new ATOM 0 HG CYS A 35 -17.831 -0.475 -28.921 1.00 64.52 H new ATOM 242 N ALA A 36 -18.677 1.825 -27.309 1.00 33.44 N ATOM 243 CA ALA A 36 -19.645 2.743 -27.895 1.00 12.42 C ATOM 244 C ALA A 36 -20.845 1.990 -28.460 1.00 3.11 C ATOM 245 O ALA A 36 -20.714 0.863 -28.935 1.00 22.23 O ATOM 246 CB ALA A 36 -18.987 3.582 -28.980 1.00 62.35 C ATOM 0 H ALA A 36 -17.840 1.677 -27.873 1.00 33.44 H new ATOM 0 HA ALA A 36 -20.004 3.405 -27.107 1.00 12.42 H new ATOM 0 HB1 ALA A 36 -19.722 4.263 -29.409 1.00 62.35 H new ATOM 0 HB2 ALA A 36 -18.168 4.157 -28.549 1.00 62.35 H new ATOM 0 HB3 ALA A 36 -18.599 2.928 -29.761 1.00 62.35 H new ATOM 252 N ASN A 37 -22.013 2.621 -28.404 1.00 73.34 N ATOM 253 CA ASN A 37 -23.237 2.009 -28.910 1.00 22.31 C ATOM 254 C ASN A 37 -23.484 2.406 -30.362 1.00 62.42 C ATOM 255 O ASN A 37 -24.566 2.180 -30.903 1.00 55.52 O ATOM 256 CB ASN A 37 -24.432 2.420 -28.047 1.00 25.41 C ATOM 257 CG ASN A 37 -25.188 1.224 -27.500 1.00 3.43 C ATOM 258 OD1 ASN A 37 -25.575 1.203 -26.331 1.00 73.24 O ATOM 259 ND2 ASN A 37 -25.401 0.222 -28.344 1.00 41.14 N ATOM 0 H ASN A 37 -22.138 3.555 -28.014 1.00 73.34 H new ATOM 0 HA ASN A 37 -23.118 0.926 -28.863 1.00 22.31 H new ATOM 0 HB2 ASN A 37 -24.083 3.036 -27.218 1.00 25.41 H new ATOM 0 HB3 ASN A 37 -25.110 3.035 -28.639 1.00 25.41 H new ATOM 0 HD21 ASN A 37 -25.904 -0.609 -28.033 1.00 41.14 H new ATOM 0 HD22 ASN A 37 -25.062 0.283 -29.304 1.00 41.14 H new ATOM 266 N VAL A 38 -22.472 2.997 -30.989 1.00 4.44 N ATOM 267 CA VAL A 38 -22.577 3.424 -32.379 1.00 15.44 C ATOM 268 C VAL A 38 -23.124 2.305 -33.257 1.00 73.03 C ATOM 269 O VAL A 38 -22.805 1.132 -33.059 1.00 42.25 O ATOM 270 CB VAL A 38 -21.213 3.877 -32.932 1.00 72.23 C ATOM 271 CG1 VAL A 38 -20.584 4.917 -32.018 1.00 30.10 C ATOM 272 CG2 VAL A 38 -20.288 2.682 -33.110 1.00 54.24 C ATOM 0 H VAL A 38 -21.569 3.191 -30.556 1.00 4.44 H new ATOM 0 HA VAL A 38 -23.266 4.268 -32.400 1.00 15.44 H new ATOM 0 HB VAL A 38 -21.370 4.335 -33.908 1.00 72.23 H new ATOM 0 HG11 VAL A 38 -19.621 5.225 -32.425 1.00 30.10 H new ATOM 0 HG12 VAL A 38 -21.241 5.784 -31.946 1.00 30.10 H new ATOM 0 HG13 VAL A 38 -20.438 4.489 -31.026 1.00 30.10 H new ATOM 0 HG21 VAL A 38 -19.328 3.020 -33.502 1.00 54.24 H new ATOM 0 HG22 VAL A 38 -20.136 2.193 -32.148 1.00 54.24 H new ATOM 0 HG23 VAL A 38 -20.737 1.976 -33.809 1.00 54.24 H new ATOM 282 N THR A 39 -23.951 2.674 -34.231 1.00 14.25 N ATOM 283 CA THR A 39 -24.544 1.702 -35.140 1.00 61.20 C ATOM 284 C THR A 39 -24.027 1.893 -36.562 1.00 35.45 C ATOM 285 O THR A 39 -23.666 3.001 -36.958 1.00 73.13 O ATOM 286 CB THR A 39 -26.081 1.802 -35.147 1.00 1.55 C ATOM 287 OG1 THR A 39 -26.484 3.122 -35.530 1.00 2.14 O ATOM 288 CG2 THR A 39 -26.651 1.471 -33.776 1.00 22.33 C ATOM 0 H THR A 39 -24.225 3.640 -34.410 1.00 14.25 H new ATOM 0 HA THR A 39 -24.254 0.715 -34.780 1.00 61.20 H new ATOM 0 HB THR A 39 -26.467 1.081 -35.867 1.00 1.55 H new ATOM 0 HG1 THR A 39 -27.462 3.177 -35.534 1.00 2.14 H new ATOM 0 HG21 THR A 39 -27.738 1.548 -33.805 1.00 22.33 H new ATOM 0 HG22 THR A 39 -26.367 0.456 -33.499 1.00 22.33 H new ATOM 0 HG23 THR A 39 -26.257 2.171 -33.039 1.00 22.33 H new ATOM 296 N CYS A 40 -23.995 0.806 -37.325 1.00 73.42 N ATOM 297 CA CYS A 40 -23.523 0.853 -38.704 1.00 32.33 C ATOM 298 C CYS A 40 -24.638 0.472 -39.674 1.00 11.22 C ATOM 299 O CYS A 40 -25.695 -0.008 -39.263 1.00 63.25 O ATOM 300 CB CYS A 40 -22.329 -0.086 -38.888 1.00 52.13 C ATOM 301 SG CYS A 40 -21.705 -0.809 -37.337 1.00 40.21 S ATOM 0 H CYS A 40 -24.290 -0.119 -37.012 1.00 73.42 H new ATOM 0 HA CYS A 40 -23.211 1.875 -38.921 1.00 32.33 H new ATOM 0 HB2 CYS A 40 -22.616 -0.893 -39.563 1.00 52.13 H new ATOM 0 HB3 CYS A 40 -21.521 0.462 -39.372 1.00 52.13 H new ATOM 306 N ARG A 41 -24.394 0.690 -40.962 1.00 11.32 N ATOM 307 CA ARG A 41 -25.377 0.371 -41.990 1.00 40.43 C ATOM 308 C ARG A 41 -24.733 -0.406 -43.135 1.00 55.30 C ATOM 309 O ARG A 41 -23.710 0.007 -43.681 1.00 11.43 O ATOM 310 CB ARG A 41 -26.019 1.652 -42.527 1.00 12.13 C ATOM 311 CG ARG A 41 -25.041 2.571 -43.241 1.00 75.31 C ATOM 312 CD ARG A 41 -25.516 4.015 -43.218 1.00 50.32 C ATOM 313 NE ARG A 41 -26.880 4.151 -43.723 1.00 44.53 N ATOM 314 CZ ARG A 41 -27.640 5.219 -43.507 1.00 40.04 C ATOM 315 NH1 ARG A 41 -27.172 6.238 -42.800 1.00 12.11 N1+ ATOM 316 NH2 ARG A 41 -28.871 5.269 -44.000 1.00 60.12 N ATOM 0 H ARG A 41 -23.524 1.086 -41.318 1.00 11.32 H new ATOM 0 HA ARG A 41 -26.149 -0.253 -41.539 1.00 40.43 H new ATOM 0 HB2 ARG A 41 -26.822 1.385 -43.214 1.00 12.13 H new ATOM 0 HB3 ARG A 41 -26.475 2.194 -41.699 1.00 12.13 H new ATOM 0 HG2 ARG A 41 -24.062 2.501 -42.767 1.00 75.31 H new ATOM 0 HG3 ARG A 41 -24.919 2.243 -44.273 1.00 75.31 H new ATOM 0 HD2 ARG A 41 -25.467 4.396 -42.198 1.00 50.32 H new ATOM 0 HD3 ARG A 41 -24.844 4.627 -43.820 1.00 50.32 H new ATOM 0 HE ARG A 41 -27.270 3.384 -44.271 1.00 44.53 H new ATOM 0 HH11 ARG A 41 -26.226 6.203 -42.420 1.00 12.11 H new ATOM 0 HH12 ARG A 41 -27.758 7.057 -42.636 1.00 12.11 H new ATOM 0 HH21 ARG A 41 -29.234 4.487 -44.545 1.00 60.12 H new ATOM 0 HH22 ARG A 41 -29.454 6.089 -43.834 1.00 60.12 H new ATOM 330 N ARG A 42 -25.340 -1.533 -43.493 1.00 11.31 N ATOM 331 CA ARG A 42 -24.825 -2.368 -44.571 1.00 74.30 C ATOM 332 C ARG A 42 -25.956 -2.839 -45.481 1.00 51.33 C ATOM 333 O ARG A 42 -26.918 -3.458 -45.026 1.00 15.31 O ATOM 334 CB ARG A 42 -24.081 -3.576 -43.998 1.00 74.02 C ATOM 335 CG ARG A 42 -22.780 -3.215 -43.301 1.00 61.12 C ATOM 336 CD ARG A 42 -21.591 -3.341 -44.241 1.00 51.11 C ATOM 337 NE ARG A 42 -21.355 -2.111 -44.992 1.00 45.11 N ATOM 338 CZ ARG A 42 -20.188 -1.801 -45.547 1.00 21.51 C ATOM 339 NH1 ARG A 42 -19.157 -2.628 -45.436 1.00 32.11 N1+ ATOM 340 NH2 ARG A 42 -20.051 -0.663 -46.215 1.00 23.21 N ATOM 0 H ARG A 42 -26.188 -1.888 -43.052 1.00 11.31 H new ATOM 0 HA ARG A 42 -24.132 -1.769 -45.161 1.00 74.30 H new ATOM 0 HB2 ARG A 42 -24.731 -4.091 -43.291 1.00 74.02 H new ATOM 0 HB3 ARG A 42 -23.869 -4.278 -44.805 1.00 74.02 H new ATOM 0 HG2 ARG A 42 -22.840 -2.194 -42.923 1.00 61.12 H new ATOM 0 HG3 ARG A 42 -22.635 -3.866 -42.439 1.00 61.12 H new ATOM 0 HD2 ARG A 42 -20.699 -3.592 -43.666 1.00 51.11 H new ATOM 0 HD3 ARG A 42 -21.764 -4.163 -44.936 1.00 51.11 H new ATOM 0 HE ARG A 42 -22.128 -1.454 -45.096 1.00 45.11 H new ATOM 0 HH11 ARG A 42 -19.259 -3.504 -44.924 1.00 32.11 H new ATOM 0 HH12 ARG A 42 -18.262 -2.388 -45.863 1.00 32.11 H new ATOM 0 HH21 ARG A 42 -20.842 -0.025 -46.303 1.00 23.21 H new ATOM 0 HH22 ARG A 42 -19.155 -0.426 -46.641 1.00 23.21 H new ATOM 354 N THR A 43 -25.834 -2.540 -46.771 1.00 63.41 N ATOM 355 CA THR A 43 -26.845 -2.931 -47.745 1.00 51.32 C ATOM 356 C THR A 43 -26.244 -3.799 -48.844 1.00 43.14 C ATOM 357 O THR A 43 -25.117 -3.569 -49.284 1.00 60.41 O ATOM 358 CB THR A 43 -27.512 -1.699 -48.386 1.00 72.34 C ATOM 359 OG1 THR A 43 -27.512 -0.605 -47.463 1.00 31.35 O ATOM 360 CG2 THR A 43 -28.940 -2.015 -48.807 1.00 1.44 C ATOM 0 H THR A 43 -25.045 -2.028 -47.165 1.00 63.41 H new ATOM 0 HA THR A 43 -27.599 -3.504 -47.206 1.00 51.32 H new ATOM 0 HB THR A 43 -26.941 -1.424 -49.273 1.00 72.34 H new ATOM 0 HG1 THR A 43 -28.031 0.138 -47.836 1.00 31.35 H new ATOM 0 HG21 THR A 43 -29.391 -1.130 -49.257 1.00 1.44 H new ATOM 0 HG22 THR A 43 -28.934 -2.828 -49.533 1.00 1.44 H new ATOM 0 HG23 THR A 43 -29.519 -2.313 -47.933 1.00 1.44 H new ATOM 368 N VAL A 44 -27.003 -4.797 -49.286 1.00 24.14 N ATOM 369 CA VAL A 44 -26.545 -5.699 -50.336 1.00 21.13 C ATOM 370 C VAL A 44 -27.722 -6.370 -51.035 1.00 65.13 C ATOM 371 O VAL A 44 -28.498 -7.093 -50.411 1.00 13.22 O ATOM 372 CB VAL A 44 -25.609 -6.785 -49.774 1.00 24.33 C ATOM 373 CG1 VAL A 44 -26.314 -7.594 -48.696 1.00 15.53 C ATOM 374 CG2 VAL A 44 -25.112 -7.690 -50.891 1.00 73.42 C ATOM 0 H VAL A 44 -27.938 -5.001 -48.933 1.00 24.14 H new ATOM 0 HA VAL A 44 -25.995 -5.093 -51.056 1.00 21.13 H new ATOM 0 HB VAL A 44 -24.746 -6.296 -49.321 1.00 24.33 H new ATOM 0 HG11 VAL A 44 -25.636 -8.356 -48.311 1.00 15.53 H new ATOM 0 HG12 VAL A 44 -26.615 -6.933 -47.883 1.00 15.53 H new ATOM 0 HG13 VAL A 44 -27.196 -8.074 -49.120 1.00 15.53 H new ATOM 0 HG21 VAL A 44 -24.452 -8.452 -50.476 1.00 73.42 H new ATOM 0 HG22 VAL A 44 -25.962 -8.171 -51.375 1.00 73.42 H new ATOM 0 HG23 VAL A 44 -24.565 -7.097 -51.624 1.00 73.42 H new ATOM 384 N ASP A 45 -27.847 -6.127 -52.335 1.00 43.42 N ATOM 385 CA ASP A 45 -28.928 -6.709 -53.121 1.00 52.44 C ATOM 386 C ASP A 45 -28.384 -7.387 -54.375 1.00 35.53 C ATOM 387 O ASP A 45 -27.351 -6.989 -54.909 1.00 64.11 O ATOM 388 CB ASP A 45 -29.942 -5.631 -53.509 1.00 74.41 C ATOM 389 CG ASP A 45 -31.306 -6.210 -53.834 1.00 44.22 C ATOM 390 OD1 ASP A 45 -31.479 -6.725 -54.959 1.00 12.21 O ATOM 391 OD2 ASP A 45 -32.199 -6.148 -52.964 1.00 24.33 O ATOM 0 H ASP A 45 -27.213 -5.531 -52.867 1.00 43.42 H new ATOM 0 HA ASP A 45 -29.425 -7.462 -52.509 1.00 52.44 H new ATOM 0 HB2 ASP A 45 -30.039 -4.916 -52.692 1.00 74.41 H new ATOM 0 HB3 ASP A 45 -29.569 -5.079 -54.372 1.00 74.41 H new ATOM 396 N ASN A 46 -29.088 -8.416 -54.837 1.00 54.32 N ATOM 397 CA ASN A 46 -28.675 -9.151 -56.027 1.00 32.32 C ATOM 398 C ASN A 46 -27.188 -9.488 -55.969 1.00 52.11 C ATOM 399 O ASN A 46 -26.531 -9.620 -57.002 1.00 21.34 O ATOM 400 CB ASN A 46 -28.977 -8.336 -57.286 1.00 64.41 C ATOM 401 CG ASN A 46 -29.381 -9.211 -58.457 1.00 52.44 C ATOM 402 OD1 ASN A 46 -28.890 -10.329 -58.610 1.00 75.30 O ATOM 403 ND2 ASN A 46 -30.281 -8.702 -59.292 1.00 24.42 N ATOM 0 H ASN A 46 -29.946 -8.759 -54.406 1.00 54.32 H new ATOM 0 HA ASN A 46 -29.239 -10.083 -56.062 1.00 32.32 H new ATOM 0 HB2 ASN A 46 -29.776 -7.626 -57.073 1.00 64.41 H new ATOM 0 HB3 ASN A 46 -28.097 -7.753 -57.558 1.00 64.41 H new ATOM 0 HD21 ASN A 46 -30.591 -9.243 -60.099 1.00 24.42 H new ATOM 0 HD22 ASN A 46 -30.661 -7.770 -59.126 1.00 24.42 H new ATOM 410 N ARG A 47 -26.665 -9.626 -54.755 1.00 40.52 N ATOM 411 CA ARG A 47 -25.256 -9.946 -54.563 1.00 21.15 C ATOM 412 C ARG A 47 -25.090 -11.358 -54.007 1.00 15.42 C ATOM 413 O ARG A 47 -24.120 -12.048 -54.316 1.00 52.21 O ATOM 414 CB ARG A 47 -24.605 -8.935 -53.617 1.00 14.31 C ATOM 415 CG ARG A 47 -23.281 -8.389 -54.126 1.00 54.00 C ATOM 416 CD ARG A 47 -22.109 -8.940 -53.330 1.00 3.43 C ATOM 417 NE ARG A 47 -21.763 -8.081 -52.200 1.00 33.33 N ATOM 418 CZ ARG A 47 -20.626 -8.182 -51.521 1.00 21.20 C ATOM 419 NH1 ARG A 47 -19.729 -9.099 -51.856 1.00 61.15 N1+ ATOM 420 NH2 ARG A 47 -20.384 -7.364 -50.504 1.00 63.44 N ATOM 0 H ARG A 47 -27.196 -9.521 -53.890 1.00 40.52 H new ATOM 0 HA ARG A 47 -24.763 -9.895 -55.534 1.00 21.15 H new ATOM 0 HB2 ARG A 47 -25.293 -8.105 -53.457 1.00 14.31 H new ATOM 0 HB3 ARG A 47 -24.445 -9.408 -52.648 1.00 14.31 H new ATOM 0 HG2 ARG A 47 -23.161 -8.646 -55.178 1.00 54.00 H new ATOM 0 HG3 ARG A 47 -23.286 -7.301 -54.062 1.00 54.00 H new ATOM 0 HD2 ARG A 47 -22.355 -9.937 -52.965 1.00 3.43 H new ATOM 0 HD3 ARG A 47 -21.244 -9.045 -53.984 1.00 3.43 H new ATOM 0 HE ARG A 47 -22.431 -7.364 -51.917 1.00 33.33 H new ATOM 0 HH11 ARG A 47 -19.911 -9.729 -52.637 1.00 61.15 H new ATOM 0 HH12 ARG A 47 -18.857 -9.174 -51.333 1.00 61.15 H new ATOM 0 HH21 ARG A 47 -21.072 -6.657 -50.243 1.00 63.44 H new ATOM 0 HH22 ARG A 47 -19.511 -7.442 -49.983 1.00 63.44 H new ATOM 434 N GLY A 48 -26.046 -11.780 -53.184 1.00 5.24 N ATOM 435 CA GLY A 48 -25.987 -13.106 -52.597 1.00 63.03 C ATOM 436 C GLY A 48 -24.950 -13.208 -51.497 1.00 5.24 C ATOM 437 O GLY A 48 -24.812 -14.251 -50.856 1.00 55.53 O ATOM 0 H GLY A 48 -26.860 -11.227 -52.914 1.00 5.24 H new ATOM 0 HA2 GLY A 48 -26.966 -13.365 -52.194 1.00 63.03 H new ATOM 0 HA3 GLY A 48 -25.759 -13.835 -53.375 1.00 63.03 H new ATOM 441 N LYS A 49 -24.215 -12.123 -51.276 1.00 0.12 N ATOM 442 CA LYS A 49 -23.184 -12.093 -50.245 1.00 62.04 C ATOM 443 C LYS A 49 -23.558 -11.123 -49.129 1.00 61.12 C ATOM 444 O LYS A 49 -23.974 -9.994 -49.389 1.00 5.21 O ATOM 445 CB LYS A 49 -21.838 -11.693 -50.853 1.00 44.24 C ATOM 446 CG LYS A 49 -20.641 -12.177 -50.053 1.00 42.41 C ATOM 447 CD LYS A 49 -19.368 -12.150 -50.882 1.00 61.45 C ATOM 448 CE LYS A 49 -18.412 -13.260 -50.472 1.00 10.14 C ATOM 449 NZ LYS A 49 -17.592 -12.876 -49.289 1.00 72.01 N1+ ATOM 0 H LYS A 49 -24.314 -11.252 -51.798 1.00 0.12 H new ATOM 0 HA LYS A 49 -23.101 -13.093 -49.820 1.00 62.04 H new ATOM 0 HB2 LYS A 49 -21.773 -12.092 -51.865 1.00 44.24 H new ATOM 0 HB3 LYS A 49 -21.794 -10.607 -50.935 1.00 44.24 H new ATOM 0 HG2 LYS A 49 -20.515 -11.550 -49.170 1.00 42.41 H new ATOM 0 HG3 LYS A 49 -20.825 -13.192 -49.700 1.00 42.41 H new ATOM 0 HD2 LYS A 49 -19.618 -12.255 -51.938 1.00 61.45 H new ATOM 0 HD3 LYS A 49 -18.877 -11.184 -50.765 1.00 61.45 H new ATOM 0 HE2 LYS A 49 -18.979 -14.162 -50.243 1.00 10.14 H new ATOM 0 HE3 LYS A 49 -17.754 -13.500 -51.307 1.00 10.14 H new ATOM 0 HZ1 LYS A 49 -16.953 -13.658 -49.041 1.00 72.01 H new ATOM 0 HZ2 LYS A 49 -17.031 -12.030 -49.515 1.00 72.01 H new ATOM 0 HZ3 LYS A 49 -18.218 -12.671 -48.484 1.00 72.01 H new ATOM 463 N ARG A 50 -23.406 -11.571 -47.887 1.00 52.40 N ATOM 464 CA ARG A 50 -23.728 -10.742 -46.732 1.00 10.33 C ATOM 465 C ARG A 50 -22.593 -9.768 -46.428 1.00 70.10 C ATOM 466 O ARG A 50 -21.422 -10.149 -46.410 1.00 31.21 O ATOM 467 CB ARG A 50 -24.003 -11.619 -45.509 1.00 1.33 C ATOM 468 CG ARG A 50 -24.462 -10.836 -44.289 1.00 72.41 C ATOM 469 CD ARG A 50 -25.959 -10.984 -44.064 1.00 22.13 C ATOM 470 NE ARG A 50 -26.737 -10.245 -45.054 1.00 71.01 N ATOM 471 CZ ARG A 50 -26.919 -8.930 -45.014 1.00 5.35 C ATOM 472 NH1 ARG A 50 -26.380 -8.213 -44.037 1.00 41.41 N1+ ATOM 473 NH2 ARG A 50 -27.640 -8.329 -45.951 1.00 62.15 N ATOM 0 H ARG A 50 -23.062 -12.503 -47.655 1.00 52.40 H new ATOM 0 HA ARG A 50 -24.624 -10.167 -46.967 1.00 10.33 H new ATOM 0 HB2 ARG A 50 -24.764 -12.356 -45.765 1.00 1.33 H new ATOM 0 HB3 ARG A 50 -23.097 -12.170 -45.257 1.00 1.33 H new ATOM 0 HG2 ARG A 50 -23.924 -11.185 -43.408 1.00 72.41 H new ATOM 0 HG3 ARG A 50 -24.214 -9.782 -44.417 1.00 72.41 H new ATOM 0 HD2 ARG A 50 -26.229 -12.039 -44.105 1.00 22.13 H new ATOM 0 HD3 ARG A 50 -26.212 -10.629 -43.065 1.00 22.13 H new ATOM 0 HE ARG A 50 -27.164 -10.768 -45.819 1.00 71.01 H new ATOM 0 HH11 ARG A 50 -25.825 -8.671 -43.315 1.00 41.41 H new ATOM 0 HH12 ARG A 50 -26.521 -7.203 -44.008 1.00 41.41 H new ATOM 0 HH21 ARG A 50 -28.056 -8.877 -46.704 1.00 62.15 H new ATOM 0 HH22 ARG A 50 -27.779 -7.319 -45.918 1.00 62.15 H new ATOM 487 N HIS A 51 -22.948 -8.509 -46.190 1.00 63.25 N ATOM 488 CA HIS A 51 -21.959 -7.481 -45.887 1.00 41.45 C ATOM 489 C HIS A 51 -21.868 -7.240 -44.384 1.00 32.45 C ATOM 490 O HIS A 51 -22.887 -7.156 -43.696 1.00 45.45 O ATOM 491 CB HIS A 51 -22.313 -6.177 -46.603 1.00 44.35 C ATOM 492 CG HIS A 51 -21.121 -5.450 -47.148 1.00 75.54 C ATOM 493 ND1 HIS A 51 -21.213 -4.481 -48.125 1.00 61.40 N ATOM 494 CD2 HIS A 51 -19.806 -5.555 -46.846 1.00 72.44 C ATOM 495 CE1 HIS A 51 -20.005 -4.023 -48.402 1.00 12.25 C ATOM 496 NE2 HIS A 51 -19.134 -4.658 -47.639 1.00 4.12 N ATOM 0 H HIS A 51 -23.912 -8.177 -46.201 1.00 63.25 H new ATOM 0 HA HIS A 51 -20.989 -7.830 -46.240 1.00 41.45 H new ATOM 0 HB2 HIS A 51 -23.000 -6.396 -47.421 1.00 44.35 H new ATOM 0 HB3 HIS A 51 -22.841 -5.523 -45.909 1.00 44.35 H new ATOM 0 HD2 HIS A 51 -19.367 -6.220 -46.117 1.00 72.44 H new ATOM 0 HE1 HIS A 51 -19.770 -3.259 -49.129 1.00 12.25 H new ATOM 0 HE2 HIS A 51 -18.125 -4.507 -47.639 1.00 4.12 H new ATOM 504 N ILE A 52 -20.644 -7.133 -43.879 1.00 44.34 N ATOM 505 CA ILE A 52 -20.421 -6.902 -42.457 1.00 60.24 C ATOM 506 C ILE A 52 -19.831 -5.518 -42.211 1.00 24.03 C ATOM 507 O ILE A 52 -18.972 -5.055 -42.961 1.00 64.55 O ATOM 508 CB ILE A 52 -19.481 -7.964 -41.855 1.00 52.54 C ATOM 509 CG1 ILE A 52 -20.028 -9.368 -42.119 1.00 24.34 C ATOM 510 CG2 ILE A 52 -19.305 -7.729 -40.363 1.00 23.14 C ATOM 511 CD1 ILE A 52 -21.391 -9.610 -41.511 1.00 14.15 C ATOM 0 H ILE A 52 -19.791 -7.203 -44.434 1.00 44.34 H new ATOM 0 HA ILE A 52 -21.393 -6.971 -41.969 1.00 60.24 H new ATOM 0 HB ILE A 52 -18.505 -7.879 -42.334 1.00 52.54 H new ATOM 0 HG12 ILE A 52 -20.085 -9.530 -43.195 1.00 24.34 H new ATOM 0 HG13 ILE A 52 -19.327 -10.103 -41.723 1.00 24.34 H new ATOM 0 HG21 ILE A 52 -18.638 -8.487 -39.951 1.00 23.14 H new ATOM 0 HG22 ILE A 52 -18.876 -6.741 -40.198 1.00 23.14 H new ATOM 0 HG23 ILE A 52 -20.274 -7.791 -39.868 1.00 23.14 H new ATOM 0 HD11 ILE A 52 -21.716 -10.625 -41.738 1.00 14.15 H new ATOM 0 HD12 ILE A 52 -21.336 -9.480 -40.430 1.00 14.15 H new ATOM 0 HD13 ILE A 52 -22.106 -8.899 -41.926 1.00 14.15 H new ATOM 523 N ASP A 53 -20.296 -4.863 -41.153 1.00 41.40 N ATOM 524 CA ASP A 53 -19.812 -3.532 -40.805 1.00 10.34 C ATOM 525 C ASP A 53 -18.992 -3.571 -39.519 1.00 12.03 C ATOM 526 O ASP A 53 -19.111 -4.501 -38.723 1.00 33.42 O ATOM 527 CB ASP A 53 -20.986 -2.564 -40.646 1.00 70.33 C ATOM 528 CG ASP A 53 -22.229 -3.246 -40.109 1.00 53.51 C ATOM 529 OD1 ASP A 53 -22.088 -4.173 -39.285 1.00 60.25 O ATOM 530 OD2 ASP A 53 -23.344 -2.852 -40.513 1.00 44.40 O ATOM 0 H ASP A 53 -21.007 -5.232 -40.522 1.00 41.40 H new ATOM 0 HA ASP A 53 -19.170 -3.183 -41.614 1.00 10.34 H new ATOM 0 HB2 ASP A 53 -20.699 -1.756 -39.973 1.00 70.33 H new ATOM 0 HB3 ASP A 53 -21.212 -2.110 -41.611 1.00 70.33 H new ATOM 535 N GLY A 54 -18.158 -2.554 -39.323 1.00 14.20 N ATOM 536 CA GLY A 54 -17.330 -2.492 -38.133 1.00 71.10 C ATOM 537 C GLY A 54 -17.469 -1.174 -37.398 1.00 2.13 C ATOM 538 O GLY A 54 -17.933 -0.184 -37.964 1.00 70.14 O ATOM 0 H GLY A 54 -18.041 -1.772 -39.967 1.00 14.20 H new ATOM 0 HA2 GLY A 54 -17.600 -3.308 -37.463 1.00 71.10 H new ATOM 0 HA3 GLY A 54 -16.287 -2.641 -38.412 1.00 71.10 H new ATOM 542 N CYS A 55 -17.067 -1.160 -36.131 1.00 51.41 N ATOM 543 CA CYS A 55 -17.151 0.046 -35.316 1.00 25.15 C ATOM 544 C CYS A 55 -15.758 0.567 -34.971 1.00 32.23 C ATOM 545 O CYS A 55 -14.869 -0.184 -34.569 1.00 71.22 O ATOM 546 CB CYS A 55 -17.934 -0.235 -34.032 1.00 13.21 C ATOM 547 SG CYS A 55 -19.347 -1.364 -34.255 1.00 4.21 S ATOM 0 H CYS A 55 -16.680 -1.970 -35.647 1.00 51.41 H new ATOM 0 HA CYS A 55 -17.673 0.809 -35.893 1.00 25.15 H new ATOM 0 HB2 CYS A 55 -17.256 -0.660 -33.291 1.00 13.21 H new ATOM 0 HB3 CYS A 55 -18.298 0.709 -33.627 1.00 13.21 H new ATOM 552 N PRO A 56 -15.563 1.884 -35.130 1.00 52.23 N ATOM 553 CA PRO A 56 -14.282 2.536 -34.841 1.00 32.50 C ATOM 554 C PRO A 56 -13.974 2.572 -33.348 1.00 34.51 C ATOM 555 O PRO A 56 -12.818 2.623 -32.929 1.00 62.41 O ATOM 556 CB PRO A 56 -14.476 3.955 -35.381 1.00 62.54 C ATOM 557 CG PRO A 56 -15.948 4.178 -35.339 1.00 50.51 C ATOM 558 CD PRO A 56 -16.578 2.839 -35.605 1.00 53.41 C ATOM 0 HA PRO A 56 -13.444 2.005 -35.292 1.00 32.50 H new ATOM 0 HB2 PRO A 56 -13.947 4.687 -34.770 1.00 62.54 H new ATOM 0 HB3 PRO A 56 -14.090 4.049 -36.396 1.00 62.54 H new ATOM 0 HG2 PRO A 56 -16.256 4.568 -34.369 1.00 50.51 H new ATOM 0 HG3 PRO A 56 -16.253 4.909 -36.088 1.00 50.51 H new ATOM 0 HD2 PRO A 56 -17.520 2.724 -35.068 1.00 53.41 H new ATOM 0 HD3 PRO A 56 -16.796 2.701 -36.664 1.00 53.41 H new ATOM 566 N PRO A 57 -15.032 2.544 -32.524 1.00 34.11 N ATOM 567 CA PRO A 57 -14.900 2.571 -31.064 1.00 41.53 C ATOM 568 C PRO A 57 -14.312 1.278 -30.511 1.00 45.11 C ATOM 569 O PRO A 57 -14.150 1.126 -29.301 1.00 71.20 O ATOM 570 CB PRO A 57 -16.341 2.753 -30.581 1.00 2.33 C ATOM 571 CG PRO A 57 -17.182 2.197 -31.678 1.00 5.15 C ATOM 572 CD PRO A 57 -16.440 2.483 -32.954 1.00 5.02 C ATOM 0 HA PRO A 57 -14.222 3.356 -30.731 1.00 41.53 H new ATOM 0 HB2 PRO A 57 -16.514 2.225 -29.643 1.00 2.33 H new ATOM 0 HB3 PRO A 57 -16.569 3.804 -30.402 1.00 2.33 H new ATOM 0 HG2 PRO A 57 -17.335 1.126 -31.547 1.00 5.15 H new ATOM 0 HG3 PRO A 57 -18.168 2.661 -31.687 1.00 5.15 H new ATOM 0 HD2 PRO A 57 -16.600 1.701 -33.696 1.00 5.02 H new ATOM 0 HD3 PRO A 57 -16.763 3.421 -33.405 1.00 5.02 H new ATOM 580 N GLY A 58 -13.992 0.348 -31.406 1.00 71.01 N ATOM 581 CA GLY A 58 -13.425 -0.920 -30.988 1.00 23.45 C ATOM 582 C GLY A 58 -14.479 -1.993 -30.800 1.00 22.42 C ATOM 583 O GLY A 58 -14.182 -3.089 -30.324 1.00 21.54 O ATOM 0 H GLY A 58 -14.116 0.451 -32.413 1.00 71.01 H new ATOM 0 HA2 GLY A 58 -12.701 -1.253 -31.731 1.00 23.45 H new ATOM 0 HA3 GLY A 58 -12.882 -0.781 -30.053 1.00 23.45 H new ATOM 587 N CYS A 59 -15.715 -1.678 -31.173 1.00 64.21 N ATOM 588 CA CYS A 59 -16.818 -2.622 -31.042 1.00 22.23 C ATOM 589 C CYS A 59 -17.104 -3.313 -32.372 1.00 23.21 C ATOM 590 O CYS A 59 -16.683 -2.845 -33.431 1.00 10.14 O ATOM 591 CB CYS A 59 -18.075 -1.904 -30.547 1.00 41.00 C ATOM 592 SG CYS A 59 -17.775 -0.734 -29.184 1.00 4.52 S ATOM 0 H CYS A 59 -15.978 -0.775 -31.569 1.00 64.21 H new ATOM 0 HA CYS A 59 -16.530 -3.380 -30.314 1.00 22.23 H new ATOM 0 HB2 CYS A 59 -18.525 -1.366 -31.381 1.00 41.00 H new ATOM 0 HB3 CYS A 59 -18.800 -2.649 -30.219 1.00 41.00 H new ATOM 0 HG CYS A 59 -16.929 -1.253 -28.345 1.00 4.52 H new ATOM 597 N LEU A 60 -17.821 -4.429 -32.310 1.00 35.31 N ATOM 598 CA LEU A 60 -18.165 -5.186 -33.509 1.00 43.21 C ATOM 599 C LEU A 60 -19.676 -5.224 -33.715 1.00 24.01 C ATOM 600 O LEU A 60 -20.427 -5.586 -32.809 1.00 55.14 O ATOM 601 CB LEU A 60 -17.616 -6.610 -33.412 1.00 24.21 C ATOM 602 CG LEU A 60 -18.327 -7.663 -34.263 1.00 23.23 C ATOM 603 CD1 LEU A 60 -18.261 -7.292 -35.736 1.00 63.41 C ATOM 604 CD2 LEU A 60 -17.718 -9.038 -34.029 1.00 5.11 C ATOM 0 H LEU A 60 -18.176 -4.830 -31.442 1.00 35.31 H new ATOM 0 HA LEU A 60 -17.713 -4.686 -34.366 1.00 43.21 H new ATOM 0 HB2 LEU A 60 -16.564 -6.592 -33.696 1.00 24.21 H new ATOM 0 HB3 LEU A 60 -17.660 -6.925 -32.369 1.00 24.21 H new ATOM 0 HG LEU A 60 -19.375 -7.697 -33.965 1.00 23.23 H new ATOM 0 HD11 LEU A 60 -18.772 -8.053 -36.326 1.00 63.41 H new ATOM 0 HD12 LEU A 60 -18.745 -6.327 -35.890 1.00 63.41 H new ATOM 0 HD13 LEU A 60 -17.219 -7.229 -36.049 1.00 63.41 H new ATOM 0 HD21 LEU A 60 -18.236 -9.775 -34.643 1.00 5.11 H new ATOM 0 HD22 LEU A 60 -16.662 -9.019 -34.299 1.00 5.11 H new ATOM 0 HD23 LEU A 60 -17.819 -9.306 -32.977 1.00 5.11 H new ATOM 616 N CYS A 61 -20.114 -4.850 -34.912 1.00 60.34 N ATOM 617 CA CYS A 61 -21.535 -4.843 -35.239 1.00 63.12 C ATOM 618 C CYS A 61 -21.851 -5.879 -36.314 1.00 21.20 C ATOM 619 O CYS A 61 -21.354 -5.796 -37.437 1.00 52.14 O ATOM 620 CB CYS A 61 -21.963 -3.453 -35.713 1.00 73.14 C ATOM 621 SG CYS A 61 -20.820 -2.690 -36.909 1.00 72.33 S ATOM 0 H CYS A 61 -19.505 -4.548 -35.672 1.00 60.34 H new ATOM 0 HA CYS A 61 -22.091 -5.100 -34.338 1.00 63.12 H new ATOM 0 HB2 CYS A 61 -22.952 -3.524 -36.166 1.00 73.14 H new ATOM 0 HB3 CYS A 61 -22.056 -2.798 -34.847 1.00 73.14 H new ATOM 626 N VAL A 62 -22.681 -6.855 -35.961 1.00 72.50 N ATOM 627 CA VAL A 62 -23.065 -7.907 -36.895 1.00 34.33 C ATOM 628 C VAL A 62 -24.549 -7.826 -37.234 1.00 54.43 C ATOM 629 O VAL A 62 -25.406 -7.952 -36.358 1.00 40.11 O ATOM 630 CB VAL A 62 -22.757 -9.304 -36.324 1.00 63.44 C ATOM 631 CG1 VAL A 62 -23.396 -9.476 -34.955 1.00 53.41 C ATOM 632 CG2 VAL A 62 -23.230 -10.387 -37.282 1.00 53.04 C ATOM 0 H VAL A 62 -23.101 -6.939 -35.035 1.00 72.50 H new ATOM 0 HA VAL A 62 -22.479 -7.755 -37.801 1.00 34.33 H new ATOM 0 HB VAL A 62 -21.677 -9.399 -36.208 1.00 63.44 H new ATOM 0 HG11 VAL A 62 -23.167 -10.469 -34.569 1.00 53.41 H new ATOM 0 HG12 VAL A 62 -23.003 -8.722 -34.273 1.00 53.41 H new ATOM 0 HG13 VAL A 62 -24.476 -9.360 -35.041 1.00 53.41 H new ATOM 0 HG21 VAL A 62 -23.004 -11.368 -36.863 1.00 53.04 H new ATOM 0 HG22 VAL A 62 -24.306 -10.295 -37.432 1.00 53.04 H new ATOM 0 HG23 VAL A 62 -22.719 -10.275 -38.238 1.00 53.04 H new ATOM 642 N LEU A 63 -24.848 -7.614 -38.511 1.00 45.04 N ATOM 643 CA LEU A 63 -26.229 -7.516 -38.968 1.00 54.24 C ATOM 644 C LEU A 63 -26.538 -8.593 -40.003 1.00 55.34 C ATOM 645 O LEU A 63 -25.857 -8.704 -41.023 1.00 2.33 O ATOM 646 CB LEU A 63 -26.494 -6.131 -39.562 1.00 1.01 C ATOM 647 CG LEU A 63 -26.069 -5.932 -41.017 1.00 71.23 C ATOM 648 CD1 LEU A 63 -26.532 -4.576 -41.528 1.00 25.41 C ATOM 649 CD2 LEU A 63 -24.560 -6.070 -41.156 1.00 30.10 C ATOM 0 H LEU A 63 -24.152 -7.507 -39.249 1.00 45.04 H new ATOM 0 HA LEU A 63 -26.881 -7.667 -38.108 1.00 54.24 H new ATOM 0 HB2 LEU A 63 -27.561 -5.923 -39.484 1.00 1.01 H new ATOM 0 HB3 LEU A 63 -25.979 -5.391 -38.950 1.00 1.01 H new ATOM 0 HG LEU A 63 -26.541 -6.706 -41.622 1.00 71.23 H new ATOM 0 HD11 LEU A 63 -26.220 -4.452 -42.565 1.00 25.41 H new ATOM 0 HD12 LEU A 63 -27.619 -4.515 -41.466 1.00 25.41 H new ATOM 0 HD13 LEU A 63 -26.089 -3.787 -40.920 1.00 25.41 H new ATOM 0 HD21 LEU A 63 -24.276 -5.925 -42.198 1.00 30.10 H new ATOM 0 HD22 LEU A 63 -24.068 -5.319 -40.538 1.00 30.10 H new ATOM 0 HD23 LEU A 63 -24.254 -7.065 -40.831 1.00 30.10 H new ATOM 661 N LYS A 64 -27.572 -9.384 -39.736 1.00 52.42 N ATOM 662 CA LYS A 64 -27.975 -10.450 -40.645 1.00 73.11 C ATOM 663 C LYS A 64 -29.211 -10.047 -41.443 1.00 15.14 C ATOM 664 O LYS A 64 -30.236 -9.676 -40.872 1.00 54.02 O ATOM 665 CB LYS A 64 -28.256 -11.735 -39.863 1.00 75.33 C ATOM 666 CG LYS A 64 -28.657 -12.907 -40.743 1.00 63.00 C ATOM 667 CD LYS A 64 -28.627 -14.217 -39.974 1.00 75.20 C ATOM 668 CE LYS A 64 -29.720 -14.268 -38.917 1.00 1.41 C ATOM 669 NZ LYS A 64 -29.651 -15.516 -38.107 1.00 52.52 N1+ ATOM 0 H LYS A 64 -28.146 -9.306 -38.897 1.00 52.42 H new ATOM 0 HA LYS A 64 -27.157 -10.628 -41.343 1.00 73.11 H new ATOM 0 HB2 LYS A 64 -27.367 -12.006 -39.294 1.00 75.33 H new ATOM 0 HB3 LYS A 64 -29.050 -11.545 -39.141 1.00 75.33 H new ATOM 0 HG2 LYS A 64 -29.658 -12.740 -41.140 1.00 63.00 H new ATOM 0 HG3 LYS A 64 -27.982 -12.970 -41.597 1.00 63.00 H new ATOM 0 HD2 LYS A 64 -28.750 -15.050 -40.667 1.00 75.20 H new ATOM 0 HD3 LYS A 64 -27.654 -14.339 -39.499 1.00 75.20 H new ATOM 0 HE2 LYS A 64 -29.630 -13.403 -38.260 1.00 1.41 H new ATOM 0 HE3 LYS A 64 -30.695 -14.202 -39.400 1.00 1.41 H new ATOM 0 HZ1 LYS A 64 -30.412 -15.512 -37.398 1.00 52.52 H new ATOM 0 HZ2 LYS A 64 -29.762 -16.341 -38.730 1.00 52.52 H new ATOM 0 HZ3 LYS A 64 -28.730 -15.567 -37.626 1.00 52.52 H new ATOM 683 N GLY A 65 -29.108 -10.124 -42.766 1.00 44.30 N ATOM 684 CA GLY A 65 -30.225 -9.765 -43.620 1.00 1.12 C ATOM 685 C GLY A 65 -30.407 -10.731 -44.773 1.00 60.52 C ATOM 686 O GLY A 65 -29.565 -10.832 -45.666 1.00 23.34 O ATOM 0 H GLY A 65 -28.270 -10.429 -43.262 1.00 44.30 H new ATOM 0 HA2 GLY A 65 -31.138 -9.737 -43.026 1.00 1.12 H new ATOM 0 HA3 GLY A 65 -30.070 -8.760 -44.013 1.00 1.12 H new ATOM 690 N PRO A 66 -31.529 -11.466 -44.764 1.00 15.44 N ATOM 691 CA PRO A 66 -31.845 -12.443 -45.809 1.00 70.15 C ATOM 692 C PRO A 66 -32.174 -11.780 -47.143 1.00 4.13 C ATOM 693 O PRO A 66 -31.816 -10.625 -47.377 1.00 72.42 O ATOM 694 CB PRO A 66 -33.074 -13.170 -45.257 1.00 4.13 C ATOM 695 CG PRO A 66 -33.706 -12.192 -44.328 1.00 12.02 C ATOM 696 CD PRO A 66 -32.577 -11.398 -43.731 1.00 54.43 C ATOM 0 HA PRO A 66 -31.002 -13.101 -46.018 1.00 70.15 H new ATOM 0 HB2 PRO A 66 -33.758 -13.455 -46.057 1.00 4.13 H new ATOM 0 HB3 PRO A 66 -32.792 -14.085 -44.737 1.00 4.13 H new ATOM 0 HG2 PRO A 66 -34.401 -11.542 -44.859 1.00 12.02 H new ATOM 0 HG3 PRO A 66 -34.276 -12.703 -43.552 1.00 12.02 H new ATOM 0 HD2 PRO A 66 -32.873 -10.369 -43.526 1.00 54.43 H new ATOM 0 HD3 PRO A 66 -32.239 -11.826 -42.787 1.00 54.43 H new ATOM 704 N ASP A 67 -32.856 -12.517 -48.012 1.00 50.32 N ATOM 705 CA ASP A 67 -33.234 -11.999 -49.322 1.00 53.00 C ATOM 706 C ASP A 67 -33.976 -10.673 -49.189 1.00 10.44 C ATOM 707 O ASP A 67 -33.996 -9.865 -50.118 1.00 33.24 O ATOM 708 CB ASP A 67 -34.107 -13.013 -50.062 1.00 72.54 C ATOM 709 CG ASP A 67 -35.427 -13.263 -49.360 1.00 32.21 C ATOM 710 OD1 ASP A 67 -36.393 -12.518 -49.629 1.00 30.15 O ATOM 711 OD2 ASP A 67 -35.495 -14.204 -48.542 1.00 62.31 O ATOM 0 H ASP A 67 -33.159 -13.475 -47.834 1.00 50.32 H new ATOM 0 HA ASP A 67 -32.322 -11.829 -49.895 1.00 53.00 H new ATOM 0 HB2 ASP A 67 -34.299 -12.653 -51.073 1.00 72.54 H new ATOM 0 HB3 ASP A 67 -33.565 -13.954 -50.156 1.00 72.54 H new ATOM 716 N SER A 68 -34.585 -10.455 -48.027 1.00 72.35 N ATOM 717 CA SER A 68 -35.333 -9.229 -47.774 1.00 64.11 C ATOM 718 C SER A 68 -34.442 -8.175 -47.123 1.00 54.10 C ATOM 719 O SER A 68 -34.931 -7.219 -46.520 1.00 24.01 O ATOM 720 CB SER A 68 -36.539 -9.518 -46.879 1.00 0.24 C ATOM 721 OG SER A 68 -37.324 -10.574 -47.405 1.00 24.02 O ATOM 0 H SER A 68 -34.575 -11.111 -47.246 1.00 72.35 H new ATOM 0 HA SER A 68 -35.685 -8.842 -48.730 1.00 64.11 H new ATOM 0 HB2 SER A 68 -36.198 -9.779 -45.877 1.00 0.24 H new ATOM 0 HB3 SER A 68 -37.149 -8.620 -46.784 1.00 0.24 H new ATOM 0 HG SER A 68 -38.087 -10.740 -46.813 1.00 24.02 H new ATOM 727 N LYS A 69 -33.132 -8.356 -47.249 1.00 72.44 N ATOM 728 CA LYS A 69 -32.171 -7.422 -46.675 1.00 70.15 C ATOM 729 C LYS A 69 -32.485 -5.990 -47.098 1.00 60.40 C ATOM 730 O LYS A 69 -33.176 -5.764 -48.091 1.00 55.21 O ATOM 731 CB LYS A 69 -30.750 -7.792 -47.106 1.00 22.13 C ATOM 732 CG LYS A 69 -30.614 -8.053 -48.596 1.00 22.12 C ATOM 733 CD LYS A 69 -29.645 -9.190 -48.877 1.00 11.43 C ATOM 734 CE LYS A 69 -29.903 -9.818 -50.238 1.00 20.25 C ATOM 735 NZ LYS A 69 -29.843 -11.305 -50.182 1.00 61.10 N1+ ATOM 0 H LYS A 69 -32.711 -9.142 -47.744 1.00 72.44 H new ATOM 0 HA LYS A 69 -32.243 -7.486 -45.589 1.00 70.15 H new ATOM 0 HB2 LYS A 69 -30.072 -6.986 -46.824 1.00 22.13 H new ATOM 0 HB3 LYS A 69 -30.434 -8.681 -46.560 1.00 22.13 H new ATOM 0 HG2 LYS A 69 -31.591 -8.295 -49.015 1.00 22.12 H new ATOM 0 HG3 LYS A 69 -30.268 -7.148 -49.095 1.00 22.12 H new ATOM 0 HD2 LYS A 69 -28.622 -8.816 -48.836 1.00 11.43 H new ATOM 0 HD3 LYS A 69 -29.739 -9.950 -48.101 1.00 11.43 H new ATOM 0 HE2 LYS A 69 -30.882 -9.507 -50.602 1.00 20.25 H new ATOM 0 HE3 LYS A 69 -29.166 -9.451 -50.953 1.00 20.25 H new ATOM 0 HZ1 LYS A 69 -30.398 -11.705 -50.966 1.00 61.10 H new ATOM 0 HZ2 LYS A 69 -28.854 -11.616 -50.264 1.00 61.10 H new ATOM 0 HZ3 LYS A 69 -30.236 -11.634 -49.277 1.00 61.10 H new ATOM 749 N ASP A 70 -31.972 -5.029 -46.339 1.00 44.52 N ATOM 750 CA ASP A 70 -32.195 -3.619 -46.637 1.00 12.52 C ATOM 751 C ASP A 70 -31.030 -2.767 -46.142 1.00 62.33 C ATOM 752 O ASP A 70 -30.009 -3.292 -45.700 1.00 30.32 O ATOM 753 CB ASP A 70 -33.500 -3.141 -45.997 1.00 5.22 C ATOM 754 CG ASP A 70 -34.690 -3.983 -46.411 1.00 30.33 C ATOM 755 OD1 ASP A 70 -35.070 -3.929 -47.599 1.00 33.13 O ATOM 756 OD2 ASP A 70 -35.242 -4.696 -45.546 1.00 71.23 O ATOM 0 H ASP A 70 -31.399 -5.200 -45.513 1.00 44.52 H new ATOM 0 HA ASP A 70 -32.268 -3.509 -47.719 1.00 12.52 H new ATOM 0 HB2 ASP A 70 -33.400 -3.167 -44.912 1.00 5.22 H new ATOM 0 HB3 ASP A 70 -33.679 -2.103 -46.276 1.00 5.22 H new ATOM 761 N ASN A 71 -31.190 -1.450 -46.222 1.00 20.31 N ATOM 762 CA ASN A 71 -30.150 -0.526 -45.784 1.00 33.11 C ATOM 763 C ASN A 71 -30.218 -0.306 -44.276 1.00 31.23 C ATOM 764 O ASN A 71 -29.576 0.598 -43.739 1.00 65.54 O ATOM 765 CB ASN A 71 -30.289 0.812 -46.512 1.00 44.24 C ATOM 766 CG ASN A 71 -30.291 0.652 -48.020 1.00 42.15 C ATOM 767 OD1 ASN A 71 -29.269 0.851 -48.678 1.00 55.24 O ATOM 768 ND2 ASN A 71 -31.442 0.291 -48.575 1.00 61.32 N ATOM 0 H ASN A 71 -32.029 -0.999 -46.586 1.00 20.31 H new ATOM 0 HA ASN A 71 -29.182 -0.966 -46.026 1.00 33.11 H new ATOM 0 HB2 ASN A 71 -31.213 1.298 -46.200 1.00 44.24 H new ATOM 0 HB3 ASN A 71 -29.469 1.468 -46.220 1.00 44.24 H new ATOM 0 HD21 ASN A 71 -31.504 0.168 -49.586 1.00 61.32 H new ATOM 0 HD22 ASN A 71 -32.264 0.137 -47.991 1.00 61.32 H new ATOM 775 N LEU A 72 -31.000 -1.138 -43.597 1.00 21.33 N ATOM 776 CA LEU A 72 -31.152 -1.036 -42.149 1.00 62.24 C ATOM 777 C LEU A 72 -29.791 -0.983 -41.462 1.00 15.24 C ATOM 778 O LEU A 72 -28.770 -1.330 -42.055 1.00 75.42 O ATOM 779 CB LEU A 72 -31.959 -2.221 -41.617 1.00 33.13 C ATOM 780 CG LEU A 72 -33.063 -1.884 -40.614 1.00 33.42 C ATOM 781 CD1 LEU A 72 -34.355 -2.597 -40.982 1.00 60.44 C ATOM 782 CD2 LEU A 72 -32.632 -2.254 -39.202 1.00 31.00 C ATOM 0 H LEU A 72 -31.539 -1.891 -44.025 1.00 21.33 H new ATOM 0 HA LEU A 72 -31.686 -0.112 -41.928 1.00 62.24 H new ATOM 0 HB2 LEU A 72 -32.410 -2.737 -42.464 1.00 33.13 H new ATOM 0 HB3 LEU A 72 -31.270 -2.922 -41.147 1.00 33.13 H new ATOM 0 HG LEU A 72 -33.242 -0.809 -40.648 1.00 33.42 H new ATOM 0 HD11 LEU A 72 -35.129 -2.345 -40.257 1.00 60.44 H new ATOM 0 HD12 LEU A 72 -34.673 -2.283 -41.976 1.00 60.44 H new ATOM 0 HD13 LEU A 72 -34.190 -3.674 -40.977 1.00 60.44 H new ATOM 0 HD21 LEU A 72 -33.430 -2.007 -38.502 1.00 31.00 H new ATOM 0 HD22 LEU A 72 -32.424 -3.323 -39.153 1.00 31.00 H new ATOM 0 HD23 LEU A 72 -31.733 -1.697 -38.938 1.00 31.00 H new ATOM 794 N ASP A 73 -29.786 -0.547 -40.207 1.00 23.44 N ATOM 795 CA ASP A 73 -28.551 -0.452 -39.436 1.00 53.31 C ATOM 796 C ASP A 73 -28.413 -1.635 -38.483 1.00 4.31 C ATOM 797 O ASP A 73 -29.377 -2.352 -38.223 1.00 75.45 O ATOM 798 CB ASP A 73 -28.516 0.860 -38.650 1.00 32.43 C ATOM 799 CG ASP A 73 -28.404 2.073 -39.552 1.00 31.12 C ATOM 800 OD1 ASP A 73 -27.702 3.033 -39.171 1.00 2.00 O ATOM 801 OD2 ASP A 73 -29.018 2.062 -40.639 1.00 62.11 O ATOM 0 H ASP A 73 -30.622 -0.254 -39.702 1.00 23.44 H new ATOM 0 HA ASP A 73 -27.713 -0.471 -40.133 1.00 53.31 H new ATOM 0 HB2 ASP A 73 -29.420 0.942 -38.046 1.00 32.43 H new ATOM 0 HB3 ASP A 73 -27.672 0.845 -37.960 1.00 32.43 H new ATOM 806 N GLY A 74 -27.204 -1.832 -37.965 1.00 30.42 N ATOM 807 CA GLY A 74 -26.961 -2.930 -37.047 1.00 62.23 C ATOM 808 C GLY A 74 -26.569 -2.453 -35.663 1.00 44.11 C ATOM 809 O GLY A 74 -26.301 -1.268 -35.459 1.00 31.35 O ATOM 0 H GLY A 74 -26.389 -1.251 -38.164 1.00 30.42 H new ATOM 0 HA2 GLY A 74 -27.858 -3.545 -36.975 1.00 62.23 H new ATOM 0 HA3 GLY A 74 -26.170 -3.565 -37.446 1.00 62.23 H new ATOM 813 N THR A 75 -26.535 -3.377 -34.708 1.00 11.45 N ATOM 814 CA THR A 75 -26.176 -3.044 -33.335 1.00 2.31 C ATOM 815 C THR A 75 -24.684 -3.243 -33.093 1.00 40.14 C ATOM 816 O THR A 75 -23.994 -3.874 -33.894 1.00 62.41 O ATOM 817 CB THR A 75 -26.966 -3.897 -32.325 1.00 13.43 C ATOM 818 OG1 THR A 75 -27.984 -4.641 -33.003 1.00 32.12 O ATOM 819 CG2 THR A 75 -27.600 -3.020 -31.255 1.00 4.20 C ATOM 0 H THR A 75 -26.752 -4.362 -34.860 1.00 11.45 H new ATOM 0 HA THR A 75 -26.428 -1.994 -33.188 1.00 2.31 H new ATOM 0 HB THR A 75 -26.272 -4.586 -31.844 1.00 13.43 H new ATOM 0 HG1 THR A 75 -27.881 -5.595 -32.802 1.00 32.12 H new ATOM 0 HG21 THR A 75 -28.153 -3.645 -30.553 1.00 4.20 H new ATOM 0 HG22 THR A 75 -26.820 -2.476 -30.721 1.00 4.20 H new ATOM 0 HG23 THR A 75 -28.282 -2.310 -31.723 1.00 4.20 H new ATOM 827 N CYS A 76 -24.191 -2.701 -31.984 1.00 74.25 N ATOM 828 CA CYS A 76 -22.781 -2.819 -31.636 1.00 64.35 C ATOM 829 C CYS A 76 -22.610 -3.494 -30.278 1.00 40.33 C ATOM 830 O CYS A 76 -23.396 -3.267 -29.358 1.00 22.31 O ATOM 831 CB CYS A 76 -22.121 -1.439 -31.619 1.00 63.13 C ATOM 832 SG CYS A 76 -20.835 -1.214 -32.890 1.00 52.42 S ATOM 0 H CYS A 76 -24.748 -2.175 -31.311 1.00 74.25 H new ATOM 0 HA CYS A 76 -22.297 -3.437 -32.392 1.00 64.35 H new ATOM 0 HB2 CYS A 76 -22.890 -0.679 -31.757 1.00 63.13 H new ATOM 0 HB3 CYS A 76 -21.679 -1.271 -30.637 1.00 63.13 H new ATOM 837 N TYR A 77 -21.579 -4.322 -30.161 1.00 65.52 N ATOM 838 CA TYR A 77 -21.305 -5.032 -28.917 1.00 14.31 C ATOM 839 C TYR A 77 -19.829 -4.933 -28.546 1.00 41.41 C ATOM 840 O TYR A 77 -18.955 -4.953 -29.414 1.00 75.44 O ATOM 841 CB TYR A 77 -21.714 -6.501 -29.042 1.00 43.54 C ATOM 842 CG TYR A 77 -23.045 -6.702 -29.730 1.00 33.24 C ATOM 843 CD1 TYR A 77 -23.138 -6.726 -31.116 1.00 2.33 C ATOM 844 CD2 TYR A 77 -24.211 -6.870 -28.992 1.00 71.44 C ATOM 845 CE1 TYR A 77 -24.352 -6.909 -31.748 1.00 14.15 C ATOM 846 CE2 TYR A 77 -25.430 -7.056 -29.616 1.00 0.22 C ATOM 847 CZ TYR A 77 -25.496 -7.074 -30.993 1.00 45.34 C ATOM 848 OH TYR A 77 -26.707 -7.258 -31.619 1.00 52.11 O ATOM 0 H TYR A 77 -20.918 -4.519 -30.913 1.00 65.52 H new ATOM 0 HA TYR A 77 -21.891 -4.565 -28.126 1.00 14.31 H new ATOM 0 HB2 TYR A 77 -20.944 -7.038 -29.595 1.00 43.54 H new ATOM 0 HB3 TYR A 77 -21.758 -6.943 -28.047 1.00 43.54 H new ATOM 0 HD1 TYR A 77 -22.245 -6.599 -31.710 1.00 2.33 H new ATOM 0 HD2 TYR A 77 -24.163 -6.855 -27.913 1.00 71.44 H new ATOM 0 HE1 TYR A 77 -24.406 -6.923 -32.827 1.00 14.15 H new ATOM 0 HE2 TYR A 77 -26.326 -7.187 -29.028 1.00 0.22 H new ATOM 0 HH TYR A 77 -27.411 -7.359 -30.945 1.00 52.11 H new