USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=11 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 43 THR OG1 : rot 170:sc= -1.06 USER MOD Set 1.2: A 71 ASN : amide:sc= -4.27! C(o=-5.3!,f=-7.1!) USER MOD Set 2.1: A 35 CYS SG : rot -170:sc= -17.7! USER MOD Set 2.2: A 59 CYS SG : rot 160:sc= -26.9! USER MOD Set 3.1: A 40 CYS SG : rot 158:sc= -28.6! USER MOD Set 3.2: A 61 CYS SG : rot 162:sc= -19.6! USER MOD Single : A 37 ASN : amide:sc= -1.25 K(o=-1.3,f=-0.69) USER MOD Single : A 39 THR OG1 : rot 111:sc= 1.25 USER MOD Single : A 46 ASN : amide:sc= -0.102 X(o=-0.1,f=-0.36) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HD1:sc= -0.964 K(o=-0.96,f=-2.4) USER MOD Single : A 64 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0526) USER MOD Single : A 68 SER OG : rot -41:sc= 0.446 USER MOD Single : A 69 LYS NZ :NH3+ 165:sc=0.000948 (180deg=0) USER MOD Single : A 75 THR OG1 : rot 180:sc= 0 USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 232 N CYS A 35 -18.850 -0.819 -23.303 1.00 64.44 N ATOM 233 CA CYS A 35 -18.261 -0.095 -24.423 1.00 60.24 C ATOM 234 C CYS A 35 -19.277 0.854 -25.052 1.00 12.24 C ATOM 235 O CYS A 35 -20.427 0.924 -24.619 1.00 31.21 O ATOM 236 CB CYS A 35 -17.744 -1.076 -25.477 1.00 70.52 C ATOM 237 SG CYS A 35 -19.050 -1.814 -26.511 1.00 53.30 S ATOM 0 HA CYS A 35 -17.426 0.494 -24.043 1.00 60.24 H new ATOM 0 HB2 CYS A 35 -17.034 -0.559 -26.122 1.00 70.52 H new ATOM 0 HB3 CYS A 35 -17.197 -1.875 -24.977 1.00 70.52 H new ATOM 0 HG CYS A 35 -18.546 -2.774 -27.227 1.00 53.30 H new ATOM 242 N ALA A 36 -18.844 1.583 -26.075 1.00 3.33 N ATOM 243 CA ALA A 36 -19.715 2.527 -26.764 1.00 74.41 C ATOM 244 C ALA A 36 -20.899 1.811 -27.407 1.00 1.41 C ATOM 245 O ALA A 36 -20.771 0.684 -27.882 1.00 50.13 O ATOM 246 CB ALA A 36 -18.931 3.301 -27.813 1.00 63.40 C ATOM 0 H ALA A 36 -17.895 1.538 -26.445 1.00 3.33 H new ATOM 0 HA ALA A 36 -20.104 3.229 -26.027 1.00 74.41 H new ATOM 0 HB1 ALA A 36 -19.595 4.002 -28.319 1.00 63.40 H new ATOM 0 HB2 ALA A 36 -18.122 3.850 -27.331 1.00 63.40 H new ATOM 0 HB3 ALA A 36 -18.514 2.606 -28.541 1.00 63.40 H new ATOM 252 N ASN A 37 -22.051 2.475 -27.417 1.00 64.31 N ATOM 253 CA ASN A 37 -23.258 1.901 -28.001 1.00 2.03 C ATOM 254 C ASN A 37 -23.438 2.365 -29.443 1.00 60.20 C ATOM 255 O ASN A 37 -24.516 2.225 -30.021 1.00 42.24 O ATOM 256 CB ASN A 37 -24.484 2.288 -27.172 1.00 1.53 C ATOM 257 CG ASN A 37 -25.748 1.601 -27.652 1.00 45.44 C ATOM 258 OD1 ASN A 37 -26.800 2.228 -27.774 1.00 33.12 O ATOM 259 ND2 ASN A 37 -25.648 0.306 -27.928 1.00 51.24 N ATOM 0 H ASN A 37 -22.174 3.410 -27.028 1.00 64.31 H new ATOM 0 HA ASN A 37 -23.153 0.816 -27.998 1.00 2.03 H new ATOM 0 HB2 ASN A 37 -24.309 2.031 -26.127 1.00 1.53 H new ATOM 0 HB3 ASN A 37 -24.622 3.368 -27.216 1.00 1.53 H new ATOM 0 HD21 ASN A 37 -26.464 -0.210 -28.256 1.00 51.24 H new ATOM 0 HD22 ASN A 37 -24.755 -0.173 -27.812 1.00 51.24 H new ATOM 266 N VAL A 38 -22.375 2.917 -30.019 1.00 25.23 N ATOM 267 CA VAL A 38 -22.414 3.400 -31.394 1.00 20.32 C ATOM 268 C VAL A 38 -23.059 2.374 -32.318 1.00 74.53 C ATOM 269 O VAL A 38 -22.896 1.167 -32.136 1.00 35.45 O ATOM 270 CB VAL A 38 -21.002 3.727 -31.914 1.00 41.15 C ATOM 271 CG1 VAL A 38 -20.367 4.828 -31.079 1.00 44.22 C ATOM 272 CG2 VAL A 38 -20.132 2.479 -31.916 1.00 74.20 C ATOM 0 H VAL A 38 -21.476 3.041 -29.554 1.00 25.23 H new ATOM 0 HA VAL A 38 -23.013 4.311 -31.393 1.00 20.32 H new ATOM 0 HB VAL A 38 -21.086 4.085 -32.940 1.00 41.15 H new ATOM 0 HG11 VAL A 38 -19.370 5.045 -31.461 1.00 44.22 H new ATOM 0 HG12 VAL A 38 -20.981 5.727 -31.135 1.00 44.22 H new ATOM 0 HG13 VAL A 38 -20.295 4.502 -30.041 1.00 44.22 H new ATOM 0 HG21 VAL A 38 -19.138 2.729 -32.287 1.00 74.20 H new ATOM 0 HG22 VAL A 38 -20.054 2.089 -30.901 1.00 74.20 H new ATOM 0 HG23 VAL A 38 -20.580 1.724 -32.562 1.00 74.20 H new ATOM 282 N THR A 39 -23.794 2.861 -33.314 1.00 24.12 N ATOM 283 CA THR A 39 -24.465 1.987 -34.268 1.00 23.25 C ATOM 284 C THR A 39 -23.648 1.837 -35.546 1.00 3.52 C ATOM 285 O THR A 39 -22.845 2.707 -35.887 1.00 22.42 O ATOM 286 CB THR A 39 -25.866 2.517 -34.626 1.00 43.23 C ATOM 287 OG1 THR A 39 -25.754 3.623 -35.529 1.00 75.02 O ATOM 288 CG2 THR A 39 -26.617 2.950 -33.376 1.00 42.23 C ATOM 0 H THR A 39 -23.939 3.857 -33.480 1.00 24.12 H new ATOM 0 HA THR A 39 -24.565 1.013 -33.788 1.00 23.25 H new ATOM 0 HB THR A 39 -26.424 1.712 -35.104 1.00 43.23 H new ATOM 0 HG1 THR A 39 -26.088 3.360 -36.412 1.00 75.02 H new ATOM 0 HG21 THR A 39 -27.604 3.321 -33.654 1.00 42.23 H new ATOM 0 HG22 THR A 39 -26.725 2.099 -32.704 1.00 42.23 H new ATOM 0 HG23 THR A 39 -26.061 3.741 -32.873 1.00 42.23 H new ATOM 296 N CYS A 40 -23.857 0.731 -36.250 1.00 73.45 N ATOM 297 CA CYS A 40 -23.140 0.467 -37.492 1.00 75.22 C ATOM 298 C CYS A 40 -24.105 0.395 -38.672 1.00 72.44 C ATOM 299 O CYS A 40 -25.322 0.362 -38.491 1.00 74.42 O ATOM 300 CB CYS A 40 -22.352 -0.840 -37.383 1.00 34.01 C ATOM 301 SG CYS A 40 -23.388 -2.311 -37.098 1.00 72.31 S ATOM 0 H CYS A 40 -24.518 0.002 -35.982 1.00 73.45 H new ATOM 0 HA CYS A 40 -22.445 1.289 -37.663 1.00 75.22 H new ATOM 0 HB2 CYS A 40 -21.779 -0.984 -38.299 1.00 34.01 H new ATOM 0 HB3 CYS A 40 -21.633 -0.752 -36.568 1.00 34.01 H new ATOM 0 HG CYS A 40 -22.744 -3.375 -37.476 1.00 72.31 H new ATOM 306 N ARG A 41 -23.552 0.370 -39.881 1.00 13.23 N ATOM 307 CA ARG A 41 -24.363 0.303 -41.091 1.00 30.24 C ATOM 308 C ARG A 41 -23.621 -0.433 -42.202 1.00 62.41 C ATOM 309 O ARG A 41 -22.491 -0.085 -42.544 1.00 4.22 O ATOM 310 CB ARG A 41 -24.737 1.710 -41.558 1.00 54.52 C ATOM 311 CG ARG A 41 -23.544 2.639 -41.710 1.00 41.25 C ATOM 312 CD ARG A 41 -23.496 3.672 -40.596 1.00 13.52 C ATOM 313 NE ARG A 41 -24.379 4.805 -40.861 1.00 51.23 N ATOM 314 CZ ARG A 41 -24.619 5.772 -39.982 1.00 72.32 C ATOM 315 NH1 ARG A 41 -24.045 5.743 -38.787 1.00 51.35 N1+ ATOM 316 NH2 ARG A 41 -25.435 6.770 -40.298 1.00 22.42 N ATOM 0 H ARG A 41 -22.546 0.395 -40.048 1.00 13.23 H new ATOM 0 HA ARG A 41 -25.274 -0.249 -40.858 1.00 30.24 H new ATOM 0 HB2 ARG A 41 -25.256 1.640 -42.514 1.00 54.52 H new ATOM 0 HB3 ARG A 41 -25.438 2.146 -40.846 1.00 54.52 H new ATOM 0 HG2 ARG A 41 -22.624 2.055 -41.706 1.00 41.25 H new ATOM 0 HG3 ARG A 41 -23.596 3.145 -42.674 1.00 41.25 H new ATOM 0 HD2 ARG A 41 -23.781 3.203 -39.654 1.00 13.52 H new ATOM 0 HD3 ARG A 41 -22.473 4.030 -40.477 1.00 13.52 H new ATOM 0 HE ARG A 41 -24.837 4.857 -41.771 1.00 51.23 H new ATOM 0 HH11 ARG A 41 -23.418 4.977 -38.541 1.00 51.35 H new ATOM 0 HH12 ARG A 41 -24.231 6.486 -38.114 1.00 51.35 H new ATOM 0 HH21 ARG A 41 -25.878 6.795 -41.216 1.00 22.42 H new ATOM 0 HH22 ARG A 41 -25.619 7.512 -39.623 1.00 22.42 H new ATOM 330 N ARG A 42 -24.264 -1.453 -42.762 1.00 1.14 N ATOM 331 CA ARG A 42 -23.664 -2.239 -43.833 1.00 33.21 C ATOM 332 C ARG A 42 -24.685 -2.533 -44.928 1.00 60.04 C ATOM 333 O ARG A 42 -25.831 -2.884 -44.647 1.00 33.32 O ATOM 334 CB ARG A 42 -23.103 -3.550 -43.279 1.00 62.13 C ATOM 335 CG ARG A 42 -21.949 -3.357 -42.309 1.00 1.11 C ATOM 336 CD ARG A 42 -20.605 -3.460 -43.013 1.00 73.35 C ATOM 337 NE ARG A 42 -20.174 -2.177 -43.561 1.00 1.24 N ATOM 338 CZ ARG A 42 -18.911 -1.892 -43.857 1.00 41.51 C ATOM 339 NH1 ARG A 42 -17.960 -2.794 -43.661 1.00 31.52 N1+ ATOM 340 NH2 ARG A 42 -18.597 -0.701 -44.352 1.00 1.12 N ATOM 0 H ARG A 42 -25.200 -1.754 -42.492 1.00 1.14 H new ATOM 0 HA ARG A 42 -22.850 -1.657 -44.265 1.00 33.21 H new ATOM 0 HB2 ARG A 42 -23.903 -4.094 -42.776 1.00 62.13 H new ATOM 0 HB3 ARG A 42 -22.768 -4.172 -44.109 1.00 62.13 H new ATOM 0 HG2 ARG A 42 -22.035 -2.382 -41.829 1.00 1.11 H new ATOM 0 HG3 ARG A 42 -22.006 -4.107 -41.520 1.00 1.11 H new ATOM 0 HD2 ARG A 42 -19.855 -3.824 -42.311 1.00 73.35 H new ATOM 0 HD3 ARG A 42 -20.672 -4.193 -43.817 1.00 73.35 H new ATOM 0 HE ARG A 42 -20.881 -1.461 -43.725 1.00 1.24 H new ATOM 0 HH11 ARG A 42 -18.197 -3.711 -43.282 1.00 31.52 H new ATOM 0 HH12 ARG A 42 -16.991 -2.572 -43.890 1.00 31.52 H new ATOM 0 HH21 ARG A 42 -19.326 -0.004 -44.505 1.00 1.12 H new ATOM 0 HH22 ARG A 42 -17.627 -0.483 -44.579 1.00 1.12 H new ATOM 354 N THR A 43 -24.261 -2.386 -46.180 1.00 30.50 N ATOM 355 CA THR A 43 -25.137 -2.634 -47.318 1.00 35.13 C ATOM 356 C THR A 43 -24.421 -3.434 -48.399 1.00 73.55 C ATOM 357 O THR A 43 -23.214 -3.291 -48.596 1.00 15.31 O ATOM 358 CB THR A 43 -25.653 -1.317 -47.927 1.00 14.34 C ATOM 359 OG1 THR A 43 -25.783 -0.322 -46.904 1.00 75.44 O ATOM 360 CG2 THR A 43 -26.996 -1.526 -48.611 1.00 63.02 C ATOM 0 H THR A 43 -23.316 -2.096 -46.431 1.00 30.50 H new ATOM 0 HA THR A 43 -25.984 -3.210 -46.945 1.00 35.13 H new ATOM 0 HB THR A 43 -24.932 -0.980 -48.672 1.00 14.34 H new ATOM 0 HG1 THR A 43 -25.954 0.550 -47.316 1.00 75.44 H new ATOM 0 HG21 THR A 43 -27.340 -0.582 -49.033 1.00 63.02 H new ATOM 0 HG22 THR A 43 -26.888 -2.262 -49.408 1.00 63.02 H new ATOM 0 HG23 THR A 43 -27.724 -1.884 -47.883 1.00 63.02 H new ATOM 368 N VAL A 44 -25.172 -4.278 -49.100 1.00 75.21 N ATOM 369 CA VAL A 44 -24.609 -5.101 -50.164 1.00 52.41 C ATOM 370 C VAL A 44 -25.670 -5.465 -51.197 1.00 3.00 C ATOM 371 O VAL A 44 -26.687 -6.075 -50.868 1.00 53.03 O ATOM 372 CB VAL A 44 -23.988 -6.394 -49.605 1.00 3.05 C ATOM 373 CG1 VAL A 44 -24.907 -7.024 -48.570 1.00 32.24 C ATOM 374 CG2 VAL A 44 -23.689 -7.372 -50.731 1.00 35.02 C ATOM 0 H VAL A 44 -26.172 -4.410 -48.950 1.00 75.21 H new ATOM 0 HA VAL A 44 -23.828 -4.509 -50.642 1.00 52.41 H new ATOM 0 HB VAL A 44 -23.048 -6.142 -49.115 1.00 3.05 H new ATOM 0 HG11 VAL A 44 -24.451 -7.937 -48.186 1.00 32.24 H new ATOM 0 HG12 VAL A 44 -25.064 -6.324 -47.749 1.00 32.24 H new ATOM 0 HG13 VAL A 44 -25.865 -7.263 -49.032 1.00 32.24 H new ATOM 0 HG21 VAL A 44 -23.250 -8.280 -50.317 1.00 35.02 H new ATOM 0 HG22 VAL A 44 -24.613 -7.620 -51.252 1.00 35.02 H new ATOM 0 HG23 VAL A 44 -22.988 -6.917 -51.431 1.00 35.02 H new ATOM 384 N ASP A 45 -25.425 -5.087 -52.447 1.00 24.52 N ATOM 385 CA ASP A 45 -26.358 -5.376 -53.530 1.00 1.24 C ATOM 386 C ASP A 45 -25.640 -6.032 -54.705 1.00 75.01 C ATOM 387 O ASP A 45 -24.474 -5.746 -54.971 1.00 0.20 O ATOM 388 CB ASP A 45 -27.050 -4.092 -53.991 1.00 3.04 C ATOM 389 CG ASP A 45 -26.141 -3.213 -54.827 1.00 41.11 C ATOM 390 OD1 ASP A 45 -25.612 -2.219 -54.285 1.00 35.41 O ATOM 391 OD2 ASP A 45 -25.957 -3.519 -56.024 1.00 13.24 O ATOM 0 H ASP A 45 -24.588 -4.580 -52.735 1.00 24.52 H new ATOM 0 HA ASP A 45 -27.110 -6.070 -53.154 1.00 1.24 H new ATOM 0 HB2 ASP A 45 -27.936 -4.349 -54.571 1.00 3.04 H new ATOM 0 HB3 ASP A 45 -27.390 -3.533 -53.119 1.00 3.04 H new ATOM 396 N ASN A 46 -26.346 -6.914 -55.405 1.00 34.53 N ATOM 397 CA ASN A 46 -25.776 -7.613 -56.551 1.00 53.00 C ATOM 398 C ASN A 46 -24.386 -8.150 -56.224 1.00 73.43 C ATOM 399 O ASN A 46 -23.544 -8.301 -57.109 1.00 41.44 O ATOM 400 CB ASN A 46 -25.703 -6.678 -57.760 1.00 5.44 C ATOM 401 CG ASN A 46 -26.306 -7.295 -59.006 1.00 62.23 C ATOM 402 OD1 ASN A 46 -27.368 -7.916 -58.954 1.00 2.34 O ATOM 403 ND2 ASN A 46 -25.629 -7.128 -60.136 1.00 42.44 N ATOM 0 H ASN A 46 -27.314 -7.162 -55.199 1.00 34.53 H new ATOM 0 HA ASN A 46 -26.424 -8.456 -56.791 1.00 53.00 H new ATOM 0 HB2 ASN A 46 -26.224 -5.749 -57.529 1.00 5.44 H new ATOM 0 HB3 ASN A 46 -24.662 -6.420 -57.953 1.00 5.44 H new ATOM 0 HD21 ASN A 46 -25.985 -7.522 -61.007 1.00 42.44 H new ATOM 0 HD22 ASN A 46 -24.753 -6.606 -60.133 1.00 42.44 H new ATOM 410 N ARG A 47 -24.154 -8.439 -54.948 1.00 13.32 N ATOM 411 CA ARG A 47 -22.867 -8.959 -54.504 1.00 2.12 C ATOM 412 C ARG A 47 -22.998 -10.403 -54.029 1.00 73.24 C ATOM 413 O ARG A 47 -22.092 -11.214 -54.217 1.00 74.14 O ATOM 414 CB ARG A 47 -22.303 -8.090 -53.378 1.00 23.41 C ATOM 415 CG ARG A 47 -20.849 -7.698 -53.582 1.00 4.50 C ATOM 416 CD ARG A 47 -20.545 -6.343 -52.961 1.00 31.12 C ATOM 417 NE ARG A 47 -20.274 -6.446 -51.530 1.00 4.25 N ATOM 418 CZ ARG A 47 -19.677 -5.491 -50.824 1.00 71.23 C ATOM 419 NH1 ARG A 47 -19.292 -4.368 -51.415 1.00 33.21 N1+ ATOM 420 NH2 ARG A 47 -19.465 -5.659 -49.525 1.00 41.42 N ATOM 0 H ARG A 47 -24.841 -8.322 -54.203 1.00 13.32 H new ATOM 0 HA ARG A 47 -22.182 -8.934 -55.351 1.00 2.12 H new ATOM 0 HB2 ARG A 47 -22.906 -7.186 -53.292 1.00 23.41 H new ATOM 0 HB3 ARG A 47 -22.397 -8.627 -52.434 1.00 23.41 H new ATOM 0 HG2 ARG A 47 -20.201 -8.455 -53.140 1.00 4.50 H new ATOM 0 HG3 ARG A 47 -20.625 -7.669 -54.648 1.00 4.50 H new ATOM 0 HD2 ARG A 47 -19.685 -5.899 -53.462 1.00 31.12 H new ATOM 0 HD3 ARG A 47 -21.389 -5.672 -53.123 1.00 31.12 H new ATOM 0 HE ARG A 47 -20.558 -7.297 -51.046 1.00 4.25 H new ATOM 0 HH11 ARG A 47 -19.454 -4.236 -52.413 1.00 33.21 H new ATOM 0 HH12 ARG A 47 -18.834 -3.637 -50.871 1.00 33.21 H new ATOM 0 HH21 ARG A 47 -19.760 -6.521 -49.067 1.00 41.42 H new ATOM 0 HH22 ARG A 47 -19.007 -4.926 -48.984 1.00 41.42 H new ATOM 434 N GLY A 48 -24.134 -10.717 -53.412 1.00 65.24 N ATOM 435 CA GLY A 48 -24.363 -12.063 -52.920 1.00 44.00 C ATOM 436 C GLY A 48 -23.552 -12.371 -51.677 1.00 20.32 C ATOM 437 O GLY A 48 -23.673 -13.452 -51.100 1.00 24.23 O ATOM 0 H GLY A 48 -24.899 -10.063 -53.244 1.00 65.24 H new ATOM 0 HA2 GLY A 48 -25.423 -12.191 -52.700 1.00 44.00 H new ATOM 0 HA3 GLY A 48 -24.111 -12.780 -53.701 1.00 44.00 H new ATOM 441 N LYS A 49 -22.721 -11.420 -51.263 1.00 75.30 N ATOM 442 CA LYS A 49 -21.886 -11.594 -50.081 1.00 34.45 C ATOM 443 C LYS A 49 -22.304 -10.632 -48.973 1.00 61.01 C ATOM 444 O LYS A 49 -22.499 -9.441 -49.214 1.00 42.42 O ATOM 445 CB LYS A 49 -20.414 -11.374 -50.434 1.00 22.01 C ATOM 446 CG LYS A 49 -19.832 -12.460 -51.322 1.00 75.05 C ATOM 447 CD LYS A 49 -18.317 -12.508 -51.225 1.00 21.30 C ATOM 448 CE LYS A 49 -17.684 -11.228 -51.748 1.00 24.02 C ATOM 449 NZ LYS A 49 -16.204 -11.347 -51.861 1.00 24.32 N1+ ATOM 0 H LYS A 49 -22.608 -10.520 -51.730 1.00 75.30 H new ATOM 0 HA LYS A 49 -22.018 -12.614 -49.721 1.00 34.45 H new ATOM 0 HB2 LYS A 49 -20.309 -10.412 -50.935 1.00 22.01 H new ATOM 0 HB3 LYS A 49 -19.833 -11.319 -49.514 1.00 22.01 H new ATOM 0 HG2 LYS A 49 -20.246 -13.426 -51.035 1.00 75.05 H new ATOM 0 HG3 LYS A 49 -20.126 -12.281 -52.356 1.00 75.05 H new ATOM 0 HD2 LYS A 49 -18.023 -12.663 -50.187 1.00 21.30 H new ATOM 0 HD3 LYS A 49 -17.942 -13.359 -51.793 1.00 21.30 H new ATOM 0 HE2 LYS A 49 -18.105 -10.988 -52.724 1.00 24.02 H new ATOM 0 HE3 LYS A 49 -17.932 -10.402 -51.082 1.00 24.02 H new ATOM 0 HZ1 LYS A 49 -15.810 -10.454 -52.221 1.00 24.32 H new ATOM 0 HZ2 LYS A 49 -15.800 -11.551 -50.925 1.00 24.32 H new ATOM 0 HZ3 LYS A 49 -15.967 -12.119 -52.516 1.00 24.32 H new ATOM 463 N ARG A 50 -22.438 -11.156 -47.759 1.00 60.23 N ATOM 464 CA ARG A 50 -22.832 -10.343 -46.615 1.00 61.01 C ATOM 465 C ARG A 50 -21.686 -9.439 -46.171 1.00 11.53 C ATOM 466 O ARG A 50 -20.519 -9.714 -46.451 1.00 51.24 O ATOM 467 CB ARG A 50 -23.270 -11.237 -45.454 1.00 20.14 C ATOM 468 CG ARG A 50 -24.543 -10.766 -44.769 1.00 61.43 C ATOM 469 CD ARG A 50 -25.782 -11.322 -45.455 1.00 3.55 C ATOM 470 NE ARG A 50 -25.920 -10.826 -46.821 1.00 64.14 N ATOM 471 CZ ARG A 50 -25.510 -11.498 -47.892 1.00 34.34 C ATOM 472 NH1 ARG A 50 -24.941 -12.688 -47.754 1.00 13.13 N1+ ATOM 473 NH2 ARG A 50 -25.671 -10.981 -49.103 1.00 22.01 N ATOM 0 H ARG A 50 -22.279 -12.140 -47.542 1.00 60.23 H new ATOM 0 HA ARG A 50 -23.671 -9.716 -46.918 1.00 61.01 H new ATOM 0 HB2 ARG A 50 -23.421 -12.251 -45.824 1.00 20.14 H new ATOM 0 HB3 ARG A 50 -22.467 -11.282 -44.718 1.00 20.14 H new ATOM 0 HG2 ARG A 50 -24.533 -11.078 -43.725 1.00 61.43 H new ATOM 0 HG3 ARG A 50 -24.580 -9.677 -44.776 1.00 61.43 H new ATOM 0 HD2 ARG A 50 -25.731 -12.411 -45.468 1.00 3.55 H new ATOM 0 HD3 ARG A 50 -26.667 -11.051 -44.880 1.00 3.55 H new ATOM 0 HE ARG A 50 -26.355 -9.914 -46.961 1.00 64.14 H new ATOM 0 HH11 ARG A 50 -24.817 -13.089 -46.825 1.00 13.13 H new ATOM 0 HH12 ARG A 50 -24.627 -13.202 -48.577 1.00 13.13 H new ATOM 0 HH21 ARG A 50 -26.110 -10.067 -49.213 1.00 22.01 H new ATOM 0 HH22 ARG A 50 -25.356 -11.498 -49.924 1.00 22.01 H new ATOM 487 N HIS A 51 -22.027 -8.358 -45.476 1.00 54.43 N ATOM 488 CA HIS A 51 -21.027 -7.412 -44.993 1.00 33.31 C ATOM 489 C HIS A 51 -21.215 -7.137 -43.504 1.00 52.41 C ATOM 490 O HIS A 51 -22.307 -6.777 -43.063 1.00 32.12 O ATOM 491 CB HIS A 51 -21.109 -6.104 -45.780 1.00 71.00 C ATOM 492 CG HIS A 51 -19.785 -5.426 -45.953 1.00 51.35 C ATOM 493 ND1 HIS A 51 -19.605 -4.321 -46.759 1.00 72.10 N ATOM 494 CD2 HIS A 51 -18.573 -5.700 -45.418 1.00 63.40 C ATOM 495 CE1 HIS A 51 -18.339 -3.947 -46.713 1.00 12.20 C ATOM 496 NE2 HIS A 51 -17.691 -4.767 -45.906 1.00 32.22 N ATOM 0 H HIS A 51 -22.988 -8.116 -45.235 1.00 54.43 H new ATOM 0 HA HIS A 51 -20.042 -7.855 -45.141 1.00 33.31 H new ATOM 0 HB2 HIS A 51 -21.535 -6.307 -46.762 1.00 71.00 H new ATOM 0 HB3 HIS A 51 -21.792 -5.425 -45.270 1.00 71.00 H new ATOM 0 HD2 HIS A 51 -18.342 -6.503 -44.734 1.00 63.40 H new ATOM 0 HE1 HIS A 51 -17.907 -3.112 -47.245 1.00 12.20 H new ATOM 0 HE2 HIS A 51 -16.697 -4.716 -45.682 1.00 32.22 H new ATOM 504 N ILE A 52 -20.145 -7.308 -42.736 1.00 23.01 N ATOM 505 CA ILE A 52 -20.192 -7.077 -41.297 1.00 75.35 C ATOM 506 C ILE A 52 -19.338 -5.877 -40.905 1.00 10.13 C ATOM 507 O ILE A 52 -18.233 -5.694 -41.416 1.00 74.15 O ATOM 508 CB ILE A 52 -19.713 -8.313 -40.513 1.00 14.11 C ATOM 509 CG1 ILE A 52 -20.466 -9.562 -40.976 1.00 40.25 C ATOM 510 CG2 ILE A 52 -19.903 -8.098 -39.019 1.00 2.22 C ATOM 511 CD1 ILE A 52 -20.040 -10.824 -40.260 1.00 75.42 C ATOM 0 H ILE A 52 -19.234 -7.606 -43.086 1.00 23.01 H new ATOM 0 HA ILE A 52 -21.233 -6.877 -41.043 1.00 75.35 H new ATOM 0 HB ILE A 52 -18.651 -8.459 -40.708 1.00 14.11 H new ATOM 0 HG12 ILE A 52 -21.534 -9.410 -40.823 1.00 40.25 H new ATOM 0 HG13 ILE A 52 -20.313 -9.692 -42.047 1.00 40.25 H new ATOM 0 HG21 ILE A 52 -19.560 -8.980 -38.478 1.00 2.22 H new ATOM 0 HG22 ILE A 52 -19.326 -7.230 -38.700 1.00 2.22 H new ATOM 0 HG23 ILE A 52 -20.959 -7.930 -38.807 1.00 2.22 H new ATOM 0 HD11 ILE A 52 -20.615 -11.669 -40.639 1.00 75.42 H new ATOM 0 HD12 ILE A 52 -18.979 -11.000 -40.434 1.00 75.42 H new ATOM 0 HD13 ILE A 52 -20.219 -10.714 -39.190 1.00 75.42 H new ATOM 523 N ASP A 53 -19.856 -5.062 -39.992 1.00 30.51 N ATOM 524 CA ASP A 53 -19.140 -3.880 -39.527 1.00 64.33 C ATOM 525 C ASP A 53 -18.680 -4.056 -38.083 1.00 52.02 C ATOM 526 O ASP A 53 -19.285 -4.803 -37.315 1.00 52.51 O ATOM 527 CB ASP A 53 -20.027 -2.640 -39.646 1.00 32.41 C ATOM 528 CG ASP A 53 -19.429 -1.432 -38.953 1.00 14.13 C ATOM 529 OD1 ASP A 53 -18.872 -0.561 -39.653 1.00 64.23 O ATOM 530 OD2 ASP A 53 -19.520 -1.356 -37.710 1.00 21.43 O ATOM 0 H ASP A 53 -20.770 -5.199 -39.559 1.00 30.51 H new ATOM 0 HA ASP A 53 -18.260 -3.748 -40.156 1.00 64.33 H new ATOM 0 HB2 ASP A 53 -20.185 -2.410 -40.700 1.00 32.41 H new ATOM 0 HB3 ASP A 53 -21.006 -2.854 -39.216 1.00 32.41 H new ATOM 535 N GLY A 54 -17.605 -3.363 -37.721 1.00 64.01 N ATOM 536 CA GLY A 54 -17.082 -3.457 -36.371 1.00 25.23 C ATOM 537 C GLY A 54 -16.984 -2.106 -35.691 1.00 14.10 C ATOM 538 O GLY A 54 -17.025 -1.067 -36.350 1.00 53.51 O ATOM 0 H GLY A 54 -17.087 -2.738 -38.339 1.00 64.01 H new ATOM 0 HA2 GLY A 54 -17.724 -4.111 -35.781 1.00 25.23 H new ATOM 0 HA3 GLY A 54 -16.095 -3.919 -36.399 1.00 25.23 H new ATOM 542 N CYS A 55 -16.857 -2.118 -34.368 1.00 61.44 N ATOM 543 CA CYS A 55 -16.756 -0.885 -33.598 1.00 20.14 C ATOM 544 C CYS A 55 -15.350 -0.713 -33.029 1.00 15.41 C ATOM 545 O CYS A 55 -14.734 -1.657 -32.535 1.00 5.42 O ATOM 546 CB CYS A 55 -17.781 -0.883 -32.462 1.00 73.31 C ATOM 547 SG CYS A 55 -19.360 -1.687 -32.885 1.00 34.32 S ATOM 0 H CYS A 55 -16.822 -2.969 -33.807 1.00 61.44 H new ATOM 0 HA CYS A 55 -16.963 -0.050 -34.267 1.00 20.14 H new ATOM 0 HB2 CYS A 55 -17.350 -1.386 -31.597 1.00 73.31 H new ATOM 0 HB3 CYS A 55 -17.978 0.147 -32.166 1.00 73.31 H new ATOM 552 N PRO A 56 -14.831 0.522 -33.099 1.00 53.12 N ATOM 553 CA PRO A 56 -13.494 0.848 -32.596 1.00 3.33 C ATOM 554 C PRO A 56 -13.419 0.797 -31.074 1.00 1.45 C ATOM 555 O PRO A 56 -12.361 0.569 -30.487 1.00 44.13 O ATOM 556 CB PRO A 56 -13.266 2.277 -33.095 1.00 5.21 C ATOM 557 CG PRO A 56 -14.633 2.844 -33.260 1.00 34.13 C ATOM 558 CD PRO A 56 -15.510 1.695 -33.675 1.00 12.10 C ATOM 0 HA PRO A 56 -12.744 0.137 -32.941 1.00 3.33 H new ATOM 0 HB2 PRO A 56 -12.681 2.857 -32.381 1.00 5.21 H new ATOM 0 HB3 PRO A 56 -12.718 2.284 -34.037 1.00 5.21 H new ATOM 0 HG2 PRO A 56 -14.986 3.288 -32.329 1.00 34.13 H new ATOM 0 HG3 PRO A 56 -14.640 3.632 -34.013 1.00 34.13 H new ATOM 0 HD2 PRO A 56 -16.523 1.803 -33.288 1.00 12.10 H new ATOM 0 HD3 PRO A 56 -15.589 1.621 -34.760 1.00 12.10 H new ATOM 566 N PRO A 57 -14.568 1.015 -30.416 1.00 62.42 N ATOM 567 CA PRO A 57 -14.658 0.997 -28.953 1.00 51.52 C ATOM 568 C PRO A 57 -14.480 -0.403 -28.378 1.00 24.33 C ATOM 569 O PRO A 57 -14.734 -0.637 -27.197 1.00 53.00 O ATOM 570 CB PRO A 57 -16.074 1.512 -28.679 1.00 64.22 C ATOM 571 CG PRO A 57 -16.842 1.180 -29.912 1.00 12.25 C ATOM 572 CD PRO A 57 -15.867 1.293 -31.051 1.00 31.13 C ATOM 0 HA PRO A 57 -13.874 1.596 -28.489 1.00 51.52 H new ATOM 0 HB2 PRO A 57 -16.507 1.032 -27.801 1.00 64.22 H new ATOM 0 HB3 PRO A 57 -16.075 2.585 -28.489 1.00 64.22 H new ATOM 0 HG2 PRO A 57 -17.258 0.174 -29.853 1.00 12.25 H new ATOM 0 HG3 PRO A 57 -17.680 1.865 -30.046 1.00 12.25 H new ATOM 0 HD2 PRO A 57 -16.089 0.577 -31.843 1.00 31.13 H new ATOM 0 HD3 PRO A 57 -15.890 2.285 -31.503 1.00 31.13 H new ATOM 580 N GLY A 58 -14.040 -1.333 -29.220 1.00 45.14 N ATOM 581 CA GLY A 58 -13.834 -2.699 -28.776 1.00 73.25 C ATOM 582 C GLY A 58 -15.055 -3.570 -28.998 1.00 22.42 C ATOM 583 O GLY A 58 -14.990 -4.792 -28.854 1.00 43.40 O ATOM 0 H GLY A 58 -13.822 -1.165 -30.202 1.00 45.14 H new ATOM 0 HA2 GLY A 58 -12.984 -3.127 -29.308 1.00 73.25 H new ATOM 0 HA3 GLY A 58 -13.579 -2.699 -27.716 1.00 73.25 H new ATOM 587 N CYS A 59 -16.173 -2.942 -29.347 1.00 65.32 N ATOM 588 CA CYS A 59 -17.415 -3.667 -29.587 1.00 24.12 C ATOM 589 C CYS A 59 -17.530 -4.080 -31.051 1.00 44.14 C ATOM 590 O CYS A 59 -16.819 -3.559 -31.912 1.00 71.34 O ATOM 591 CB CYS A 59 -18.616 -2.806 -29.192 1.00 51.04 C ATOM 592 SG CYS A 59 -18.680 -2.385 -27.421 1.00 44.43 S ATOM 0 H CYS A 59 -16.244 -1.932 -29.470 1.00 65.32 H new ATOM 0 HA CYS A 59 -17.405 -4.568 -28.974 1.00 24.12 H new ATOM 0 HB2 CYS A 59 -18.595 -1.884 -29.773 1.00 51.04 H new ATOM 0 HB3 CYS A 59 -19.531 -3.332 -29.462 1.00 51.04 H new ATOM 0 HG CYS A 59 -19.449 -1.351 -27.248 1.00 44.43 H new ATOM 597 N LEU A 60 -18.429 -5.018 -31.327 1.00 22.13 N ATOM 598 CA LEU A 60 -18.638 -5.502 -32.687 1.00 52.41 C ATOM 599 C LEU A 60 -20.113 -5.428 -33.070 1.00 43.24 C ATOM 600 O LEU A 60 -20.993 -5.536 -32.217 1.00 34.15 O ATOM 601 CB LEU A 60 -18.136 -6.940 -32.821 1.00 60.21 C ATOM 602 CG LEU A 60 -19.092 -8.032 -32.340 1.00 71.43 C ATOM 603 CD1 LEU A 60 -19.548 -7.754 -30.916 1.00 64.12 C ATOM 604 CD2 LEU A 60 -20.289 -8.142 -33.273 1.00 52.13 C ATOM 0 H LEU A 60 -19.025 -5.459 -30.627 1.00 22.13 H new ATOM 0 HA LEU A 60 -18.073 -4.862 -33.365 1.00 52.41 H new ATOM 0 HB2 LEU A 60 -17.902 -7.126 -33.869 1.00 60.21 H new ATOM 0 HB3 LEU A 60 -17.203 -7.031 -32.265 1.00 60.21 H new ATOM 0 HG LEU A 60 -18.560 -8.983 -32.350 1.00 71.43 H new ATOM 0 HD11 LEU A 60 -20.228 -8.542 -30.591 1.00 64.12 H new ATOM 0 HD12 LEU A 60 -18.682 -7.727 -30.255 1.00 64.12 H new ATOM 0 HD13 LEU A 60 -20.062 -6.794 -30.880 1.00 64.12 H new ATOM 0 HD21 LEU A 60 -20.959 -8.924 -32.915 1.00 52.13 H new ATOM 0 HD22 LEU A 60 -20.821 -7.191 -33.296 1.00 52.13 H new ATOM 0 HD23 LEU A 60 -19.946 -8.390 -34.277 1.00 52.13 H new ATOM 616 N CYS A 61 -20.375 -5.245 -34.360 1.00 50.01 N ATOM 617 CA CYS A 61 -21.742 -5.159 -34.858 1.00 55.41 C ATOM 618 C CYS A 61 -22.020 -6.259 -35.878 1.00 53.24 C ATOM 619 O CYS A 61 -21.395 -6.311 -36.937 1.00 43.14 O ATOM 620 CB CYS A 61 -21.992 -3.787 -35.490 1.00 21.55 C ATOM 621 SG CYS A 61 -23.401 -3.746 -36.644 1.00 2.54 S ATOM 0 H CYS A 61 -19.658 -5.153 -35.079 1.00 50.01 H new ATOM 0 HA CYS A 61 -22.418 -5.292 -34.014 1.00 55.41 H new ATOM 0 HB2 CYS A 61 -22.164 -3.059 -34.697 1.00 21.55 H new ATOM 0 HB3 CYS A 61 -21.093 -3.474 -36.020 1.00 21.55 H new ATOM 0 HG CYS A 61 -23.769 -2.514 -36.836 1.00 2.54 H new ATOM 626 N VAL A 62 -22.963 -7.137 -35.552 1.00 15.33 N ATOM 627 CA VAL A 62 -23.326 -8.235 -36.439 1.00 61.23 C ATOM 628 C VAL A 62 -24.747 -8.071 -36.965 1.00 54.21 C ATOM 629 O VAL A 62 -25.714 -8.129 -36.203 1.00 64.24 O ATOM 630 CB VAL A 62 -23.208 -9.595 -35.726 1.00 72.31 C ATOM 631 CG1 VAL A 62 -23.984 -9.581 -34.418 1.00 24.14 C ATOM 632 CG2 VAL A 62 -23.696 -10.716 -36.632 1.00 41.53 C ATOM 0 H VAL A 62 -23.490 -7.109 -34.679 1.00 15.33 H new ATOM 0 HA VAL A 62 -22.627 -8.210 -37.275 1.00 61.23 H new ATOM 0 HB VAL A 62 -22.158 -9.775 -35.496 1.00 72.31 H new ATOM 0 HG11 VAL A 62 -23.889 -10.550 -33.928 1.00 24.14 H new ATOM 0 HG12 VAL A 62 -23.584 -8.804 -33.766 1.00 24.14 H new ATOM 0 HG13 VAL A 62 -25.036 -9.378 -34.621 1.00 24.14 H new ATOM 0 HG21 VAL A 62 -23.605 -11.670 -36.112 1.00 41.53 H new ATOM 0 HG22 VAL A 62 -24.740 -10.543 -36.894 1.00 41.53 H new ATOM 0 HG23 VAL A 62 -23.093 -10.739 -37.540 1.00 41.53 H new ATOM 642 N LEU A 63 -24.869 -7.865 -38.272 1.00 23.31 N ATOM 643 CA LEU A 63 -26.173 -7.693 -38.901 1.00 53.25 C ATOM 644 C LEU A 63 -26.395 -8.737 -39.991 1.00 45.01 C ATOM 645 O LEU A 63 -25.576 -8.887 -40.898 1.00 65.10 O ATOM 646 CB LEU A 63 -26.294 -6.288 -39.494 1.00 1.42 C ATOM 647 CG LEU A 63 -25.621 -6.071 -40.850 1.00 14.22 C ATOM 648 CD1 LEU A 63 -26.002 -4.715 -41.424 1.00 1.13 C ATOM 649 CD2 LEU A 63 -24.110 -6.192 -40.721 1.00 60.30 C ATOM 0 H LEU A 63 -24.080 -7.813 -38.916 1.00 23.31 H new ATOM 0 HA LEU A 63 -26.938 -7.826 -38.135 1.00 53.25 H new ATOM 0 HB2 LEU A 63 -27.352 -6.047 -39.594 1.00 1.42 H new ATOM 0 HB3 LEU A 63 -25.871 -5.578 -38.783 1.00 1.42 H new ATOM 0 HG LEU A 63 -25.970 -6.844 -41.535 1.00 14.22 H new ATOM 0 HD11 LEU A 63 -25.514 -4.578 -42.389 1.00 1.13 H new ATOM 0 HD12 LEU A 63 -27.083 -4.666 -41.554 1.00 1.13 H new ATOM 0 HD13 LEU A 63 -25.683 -3.928 -40.741 1.00 1.13 H new ATOM 0 HD21 LEU A 63 -23.648 -6.035 -41.696 1.00 60.30 H new ATOM 0 HD22 LEU A 63 -23.743 -5.442 -40.020 1.00 60.30 H new ATOM 0 HD23 LEU A 63 -23.855 -7.186 -40.355 1.00 60.30 H new ATOM 661 N LYS A 64 -27.508 -9.456 -39.897 1.00 51.31 N ATOM 662 CA LYS A 64 -27.841 -10.484 -40.876 1.00 45.00 C ATOM 663 C LYS A 64 -28.905 -9.986 -41.848 1.00 53.00 C ATOM 664 O LYS A 64 -29.992 -9.580 -41.439 1.00 1.53 O ATOM 665 CB LYS A 64 -28.331 -11.750 -40.170 1.00 15.22 C ATOM 666 CG LYS A 64 -27.217 -12.565 -39.537 1.00 44.42 C ATOM 667 CD LYS A 64 -27.716 -13.919 -39.063 1.00 61.22 C ATOM 668 CE LYS A 64 -28.511 -13.800 -37.772 1.00 52.42 C ATOM 669 NZ LYS A 64 -27.629 -13.552 -36.598 1.00 51.34 N1+ ATOM 0 H LYS A 64 -28.196 -9.346 -39.152 1.00 51.31 H new ATOM 0 HA LYS A 64 -26.939 -10.717 -41.442 1.00 45.00 H new ATOM 0 HB2 LYS A 64 -29.048 -11.471 -39.398 1.00 15.22 H new ATOM 0 HB3 LYS A 64 -28.862 -12.374 -40.889 1.00 15.22 H new ATOM 0 HG2 LYS A 64 -26.412 -12.705 -40.259 1.00 44.42 H new ATOM 0 HG3 LYS A 64 -26.797 -12.016 -38.694 1.00 44.42 H new ATOM 0 HD2 LYS A 64 -28.340 -14.369 -39.835 1.00 61.22 H new ATOM 0 HD3 LYS A 64 -26.868 -14.587 -38.909 1.00 61.22 H new ATOM 0 HE2 LYS A 64 -29.232 -12.987 -37.863 1.00 52.42 H new ATOM 0 HE3 LYS A 64 -29.081 -14.715 -37.611 1.00 52.42 H new ATOM 0 HZ1 LYS A 64 -28.178 -13.662 -35.722 1.00 51.34 H new ATOM 0 HZ2 LYS A 64 -26.844 -14.235 -36.603 1.00 51.34 H new ATOM 0 HZ3 LYS A 64 -27.247 -12.586 -36.648 1.00 51.34 H new ATOM 683 N GLY A 65 -28.586 -10.022 -43.138 1.00 40.03 N ATOM 684 CA GLY A 65 -29.526 -9.573 -44.148 1.00 55.31 C ATOM 685 C GLY A 65 -29.548 -10.477 -45.364 1.00 64.51 C ATOM 686 O GLY A 65 -28.560 -10.603 -46.089 1.00 10.35 O ATOM 0 H GLY A 65 -27.693 -10.354 -43.502 1.00 40.03 H new ATOM 0 HA2 GLY A 65 -30.525 -9.528 -43.715 1.00 55.31 H new ATOM 0 HA3 GLY A 65 -29.266 -8.560 -44.457 1.00 55.31 H new ATOM 690 N PRO A 66 -30.695 -11.130 -45.601 1.00 55.55 N ATOM 691 CA PRO A 66 -30.868 -12.040 -46.737 1.00 55.13 C ATOM 692 C PRO A 66 -30.897 -11.303 -48.072 1.00 12.21 C ATOM 693 O PRO A 66 -30.447 -10.161 -48.171 1.00 71.20 O ATOM 694 CB PRO A 66 -32.222 -12.699 -46.461 1.00 53.40 C ATOM 695 CG PRO A 66 -32.956 -11.715 -45.616 1.00 34.50 C ATOM 696 CD PRO A 66 -31.913 -11.028 -44.780 1.00 11.25 C ATOM 0 HA PRO A 66 -30.043 -12.747 -46.821 1.00 55.13 H new ATOM 0 HB2 PRO A 66 -32.759 -12.904 -47.387 1.00 53.40 H new ATOM 0 HB3 PRO A 66 -32.101 -13.652 -45.945 1.00 53.40 H new ATOM 0 HG2 PRO A 66 -33.496 -10.997 -46.233 1.00 34.50 H new ATOM 0 HG3 PRO A 66 -33.694 -12.214 -44.987 1.00 34.50 H new ATOM 0 HD2 PRO A 66 -32.178 -9.989 -44.581 1.00 11.25 H new ATOM 0 HD3 PRO A 66 -31.788 -11.516 -43.813 1.00 11.25 H new ATOM 704 N ASP A 67 -31.429 -11.962 -49.095 1.00 72.01 N ATOM 705 CA ASP A 67 -31.518 -11.368 -50.424 1.00 60.31 C ATOM 706 C ASP A 67 -32.208 -10.009 -50.367 1.00 74.20 C ATOM 707 O ASP A 67 -32.032 -9.175 -51.255 1.00 14.34 O ATOM 708 CB ASP A 67 -32.275 -12.299 -51.372 1.00 60.35 C ATOM 709 CG ASP A 67 -32.082 -11.924 -52.829 1.00 22.34 C ATOM 710 OD1 ASP A 67 -31.057 -11.285 -53.146 1.00 50.40 O ATOM 711 OD2 ASP A 67 -32.955 -12.271 -53.651 1.00 61.20 O ATOM 0 H ASP A 67 -31.805 -12.908 -49.030 1.00 72.01 H new ATOM 0 HA ASP A 67 -30.505 -11.225 -50.800 1.00 60.31 H new ATOM 0 HB2 ASP A 67 -31.938 -13.324 -51.216 1.00 60.35 H new ATOM 0 HB3 ASP A 67 -33.338 -12.273 -51.131 1.00 60.35 H new ATOM 716 N SER A 68 -32.995 -9.794 -49.318 1.00 34.44 N ATOM 717 CA SER A 68 -33.716 -8.539 -49.147 1.00 55.51 C ATOM 718 C SER A 68 -32.899 -7.551 -48.320 1.00 52.20 C ATOM 719 O SER A 68 -33.439 -6.600 -47.754 1.00 74.11 O ATOM 720 CB SER A 68 -35.068 -8.789 -48.475 1.00 24.05 C ATOM 721 OG SER A 68 -35.894 -7.640 -48.548 1.00 34.43 O ATOM 0 H SER A 68 -33.149 -10.474 -48.573 1.00 34.44 H new ATOM 0 HA SER A 68 -33.884 -8.108 -50.134 1.00 55.51 H new ATOM 0 HB2 SER A 68 -35.567 -9.630 -48.956 1.00 24.05 H new ATOM 0 HB3 SER A 68 -34.914 -9.064 -47.432 1.00 24.05 H new ATOM 0 HG SER A 68 -35.355 -6.839 -48.382 1.00 34.43 H new ATOM 727 N LYS A 69 -31.593 -7.783 -48.254 1.00 44.14 N ATOM 728 CA LYS A 69 -30.698 -6.915 -47.498 1.00 42.33 C ATOM 729 C LYS A 69 -30.898 -5.454 -47.889 1.00 72.03 C ATOM 730 O LYS A 69 -31.401 -5.155 -48.973 1.00 5.13 O ATOM 731 CB LYS A 69 -29.241 -7.321 -47.732 1.00 71.25 C ATOM 732 CG LYS A 69 -28.793 -7.173 -49.176 1.00 61.31 C ATOM 733 CD LYS A 69 -28.998 -8.460 -49.958 1.00 55.44 C ATOM 734 CE LYS A 69 -28.165 -8.478 -51.231 1.00 10.44 C ATOM 735 NZ LYS A 69 -28.440 -9.686 -52.057 1.00 2.33 N1+ ATOM 0 H LYS A 69 -31.130 -8.566 -48.716 1.00 44.14 H new ATOM 0 HA LYS A 69 -30.934 -7.026 -46.440 1.00 42.33 H new ATOM 0 HB2 LYS A 69 -28.597 -6.714 -47.096 1.00 71.25 H new ATOM 0 HB3 LYS A 69 -29.107 -8.358 -47.423 1.00 71.25 H new ATOM 0 HG2 LYS A 69 -29.351 -6.365 -49.650 1.00 61.31 H new ATOM 0 HG3 LYS A 69 -27.740 -6.893 -49.204 1.00 61.31 H new ATOM 0 HD2 LYS A 69 -28.729 -9.313 -49.334 1.00 55.44 H new ATOM 0 HD3 LYS A 69 -30.053 -8.569 -50.211 1.00 55.44 H new ATOM 0 HE2 LYS A 69 -28.376 -7.583 -51.816 1.00 10.44 H new ATOM 0 HE3 LYS A 69 -27.106 -8.448 -50.973 1.00 10.44 H new ATOM 0 HZ1 LYS A 69 -28.059 -9.546 -53.015 1.00 2.33 H new ATOM 0 HZ2 LYS A 69 -27.987 -10.515 -51.622 1.00 2.33 H new ATOM 0 HZ3 LYS A 69 -29.467 -9.842 -52.112 1.00 2.33 H new ATOM 749 N ASP A 70 -30.501 -4.549 -47.002 1.00 32.05 N ATOM 750 CA ASP A 70 -30.635 -3.119 -47.255 1.00 61.22 C ATOM 751 C ASP A 70 -29.569 -2.331 -46.499 1.00 75.25 C ATOM 752 O ASP A 70 -28.655 -2.909 -45.914 1.00 30.23 O ATOM 753 CB ASP A 70 -32.028 -2.636 -46.850 1.00 11.34 C ATOM 754 CG ASP A 70 -33.133 -3.397 -47.555 1.00 52.44 C ATOM 755 OD1 ASP A 70 -33.289 -3.216 -48.782 1.00 24.44 O ATOM 756 OD2 ASP A 70 -33.842 -4.173 -46.882 1.00 11.01 O ATOM 0 H ASP A 70 -30.083 -4.780 -46.101 1.00 32.05 H new ATOM 0 HA ASP A 70 -30.497 -2.949 -48.323 1.00 61.22 H new ATOM 0 HB2 ASP A 70 -32.147 -2.744 -45.772 1.00 11.34 H new ATOM 0 HB3 ASP A 70 -32.121 -1.574 -47.076 1.00 11.34 H new ATOM 761 N ASN A 71 -29.694 -1.008 -46.518 1.00 74.25 N ATOM 762 CA ASN A 71 -28.741 -0.141 -45.836 1.00 51.53 C ATOM 763 C ASN A 71 -29.098 0.006 -44.360 1.00 55.13 C ATOM 764 O ASN A 71 -28.622 0.917 -43.682 1.00 40.43 O ATOM 765 CB ASN A 71 -28.705 1.236 -46.503 1.00 40.10 C ATOM 766 CG ASN A 71 -29.197 1.197 -47.937 1.00 13.21 C ATOM 767 OD1 ASN A 71 -28.430 0.929 -48.861 1.00 61.43 O ATOM 768 ND2 ASN A 71 -30.484 1.466 -48.128 1.00 45.21 N ATOM 0 H ASN A 71 -30.446 -0.513 -46.998 1.00 74.25 H new ATOM 0 HA ASN A 71 -27.755 -0.599 -45.909 1.00 51.53 H new ATOM 0 HB2 ASN A 71 -29.319 1.930 -45.930 1.00 40.10 H new ATOM 0 HB3 ASN A 71 -27.685 1.620 -46.482 1.00 40.10 H new ATOM 0 HD21 ASN A 71 -30.873 1.455 -49.071 1.00 45.21 H new ATOM 0 HD22 ASN A 71 -31.083 1.683 -47.332 1.00 45.21 H new ATOM 775 N LEU A 72 -29.939 -0.897 -43.869 1.00 15.05 N ATOM 776 CA LEU A 72 -30.361 -0.870 -42.472 1.00 41.52 C ATOM 777 C LEU A 72 -29.162 -0.701 -41.545 1.00 2.23 C ATOM 778 O LEU A 72 -28.019 -0.923 -41.945 1.00 21.24 O ATOM 779 CB LEU A 72 -31.115 -2.153 -42.121 1.00 70.32 C ATOM 780 CG LEU A 72 -31.898 -2.134 -40.808 1.00 31.10 C ATOM 781 CD1 LEU A 72 -32.766 -0.889 -40.722 1.00 55.45 C ATOM 782 CD2 LEU A 72 -32.748 -3.389 -40.675 1.00 71.35 C ATOM 0 H LEU A 72 -30.342 -1.657 -44.417 1.00 15.05 H new ATOM 0 HA LEU A 72 -31.026 -0.017 -42.335 1.00 41.52 H new ATOM 0 HB2 LEU A 72 -31.809 -2.376 -42.931 1.00 70.32 H new ATOM 0 HB3 LEU A 72 -30.398 -2.973 -42.081 1.00 70.32 H new ATOM 0 HG LEU A 72 -31.186 -2.113 -39.983 1.00 31.10 H new ATOM 0 HD11 LEU A 72 -33.316 -0.893 -39.781 1.00 55.45 H new ATOM 0 HD12 LEU A 72 -32.135 -0.002 -40.770 1.00 55.45 H new ATOM 0 HD13 LEU A 72 -33.471 -0.879 -41.554 1.00 55.45 H new ATOM 0 HD21 LEU A 72 -33.298 -3.358 -39.735 1.00 71.35 H new ATOM 0 HD22 LEU A 72 -33.452 -3.441 -41.506 1.00 71.35 H new ATOM 0 HD23 LEU A 72 -32.104 -4.268 -40.690 1.00 71.35 H new ATOM 794 N ASP A 73 -29.431 -0.309 -40.304 1.00 44.33 N ATOM 795 CA ASP A 73 -28.374 -0.113 -39.318 1.00 71.52 C ATOM 796 C ASP A 73 -28.284 -1.309 -38.375 1.00 3.22 C ATOM 797 O ASP A 73 -29.288 -1.954 -38.076 1.00 2.24 O ATOM 798 CB ASP A 73 -28.624 1.166 -38.518 1.00 70.20 C ATOM 799 CG ASP A 73 -27.737 1.265 -37.293 1.00 5.11 C ATOM 800 OD1 ASP A 73 -28.002 0.545 -36.308 1.00 30.24 O ATOM 801 OD2 ASP A 73 -26.776 2.062 -37.320 1.00 1.33 O ATOM 0 H ASP A 73 -30.372 -0.121 -39.957 1.00 44.33 H new ATOM 0 HA ASP A 73 -27.427 -0.019 -39.849 1.00 71.52 H new ATOM 0 HB2 ASP A 73 -28.452 2.031 -39.158 1.00 70.20 H new ATOM 0 HB3 ASP A 73 -29.669 1.200 -38.210 1.00 70.20 H new ATOM 806 N GLY A 74 -27.072 -1.599 -37.910 1.00 33.32 N ATOM 807 CA GLY A 74 -26.873 -2.717 -37.006 1.00 60.43 C ATOM 808 C GLY A 74 -26.598 -2.271 -35.584 1.00 23.40 C ATOM 809 O GLY A 74 -26.335 -1.095 -35.333 1.00 53.43 O ATOM 0 H GLY A 74 -26.225 -1.080 -38.143 1.00 33.32 H new ATOM 0 HA2 GLY A 74 -27.758 -3.353 -37.019 1.00 60.43 H new ATOM 0 HA3 GLY A 74 -26.040 -3.323 -37.361 1.00 60.43 H new ATOM 813 N THR A 75 -26.659 -3.213 -34.648 1.00 21.34 N ATOM 814 CA THR A 75 -26.417 -2.911 -33.243 1.00 32.14 C ATOM 815 C THR A 75 -24.960 -3.157 -32.870 1.00 64.21 C ATOM 816 O THR A 75 -24.183 -3.681 -33.670 1.00 55.41 O ATOM 817 CB THR A 75 -27.320 -3.755 -32.323 1.00 63.20 C ATOM 818 OG1 THR A 75 -28.472 -4.203 -33.045 1.00 72.40 O ATOM 819 CG2 THR A 75 -27.757 -2.951 -31.108 1.00 32.31 C ATOM 0 H THR A 75 -26.874 -4.192 -34.838 1.00 21.34 H new ATOM 0 HA THR A 75 -26.652 -1.856 -33.102 1.00 32.14 H new ATOM 0 HB THR A 75 -26.748 -4.618 -31.981 1.00 63.20 H new ATOM 0 HG1 THR A 75 -29.040 -4.740 -32.454 1.00 72.40 H new ATOM 0 HG21 THR A 75 -28.393 -3.568 -30.473 1.00 32.31 H new ATOM 0 HG22 THR A 75 -26.878 -2.637 -30.545 1.00 32.31 H new ATOM 0 HG23 THR A 75 -28.313 -2.072 -31.434 1.00 32.31 H new ATOM 827 N CYS A 76 -24.593 -2.777 -31.651 1.00 32.34 N ATOM 828 CA CYS A 76 -23.228 -2.957 -31.171 1.00 52.31 C ATOM 829 C CYS A 76 -23.205 -3.796 -29.897 1.00 13.55 C ATOM 830 O CYS A 76 -24.063 -3.645 -29.026 1.00 2.51 O ATOM 831 CB CYS A 76 -22.573 -1.598 -30.913 1.00 34.34 C ATOM 832 SG CYS A 76 -21.057 -1.308 -31.880 1.00 12.33 S ATOM 0 H CYS A 76 -25.223 -2.342 -30.977 1.00 32.34 H new ATOM 0 HA CYS A 76 -22.665 -3.484 -31.941 1.00 52.31 H new ATOM 0 HB2 CYS A 76 -23.292 -0.811 -31.140 1.00 34.34 H new ATOM 0 HB3 CYS A 76 -22.336 -1.516 -29.852 1.00 34.34 H new ATOM 837 N TYR A 77 -22.219 -4.679 -29.794 1.00 44.12 N ATOM 838 CA TYR A 77 -22.085 -5.543 -28.628 1.00 24.33 C ATOM 839 C TYR A 77 -20.636 -5.597 -28.153 1.00 2.33 C ATOM 840 O TYR A 77 -19.704 -5.575 -28.958 1.00 54.35 O ATOM 841 CB TYR A 77 -22.579 -6.954 -28.953 1.00 2.03 C ATOM 842 CG TYR A 77 -22.791 -7.818 -27.730 1.00 40.11 C ATOM 843 CD1 TYR A 77 -24.066 -8.037 -27.222 1.00 45.32 C ATOM 844 CD2 TYR A 77 -21.716 -8.416 -27.083 1.00 75.33 C ATOM 845 CE1 TYR A 77 -24.264 -8.825 -26.105 1.00 43.30 C ATOM 846 CE2 TYR A 77 -21.905 -9.207 -25.966 1.00 74.03 C ATOM 847 CZ TYR A 77 -23.181 -9.408 -25.481 1.00 3.22 C ATOM 848 OH TYR A 77 -23.374 -10.195 -24.369 1.00 12.55 O ATOM 0 H TYR A 77 -21.500 -4.815 -30.505 1.00 44.12 H new ATOM 0 HA TYR A 77 -22.696 -5.126 -27.827 1.00 24.33 H new ATOM 0 HB2 TYR A 77 -23.516 -6.884 -29.505 1.00 2.03 H new ATOM 0 HB3 TYR A 77 -21.858 -7.440 -29.610 1.00 2.03 H new ATOM 0 HD1 TYR A 77 -24.917 -7.583 -27.709 1.00 45.32 H new ATOM 0 HD2 TYR A 77 -20.716 -8.260 -27.460 1.00 75.33 H new ATOM 0 HE1 TYR A 77 -25.261 -8.984 -25.722 1.00 43.30 H new ATOM 0 HE2 TYR A 77 -21.059 -9.665 -25.475 1.00 74.03 H new ATOM 0 HH TYR A 77 -22.510 -10.530 -24.052 1.00 12.55 H new