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 35 CYS SG : rot -127:sc= -20.3! USER MOD Set 1.2: A 59 CYS SG : rot -169:sc= -20.3! USER MOD Single : A 37 ASN : amide:sc= 0.76 K(o=0.76,f=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HD1:sc= -0.77 K(o=-0.77,f=-1.6) USER MOD Single : A 64 LYS NZ :NH3+ -139:sc= -0.111 (180deg=-0.541) USER MOD Single : A 68 SER OG : rot 120:sc= -0.494 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 ASN : amide:sc= -0.131 K(o=-0.13,f=-2!) USER MOD Single : A 75 THR OG1 : rot 180:sc= 0 USER MOD Single : A 77 TYR OH : rot 180:sc= -0.0627 USER MOD ----------------------------------------------------------------- ATOM 232 N CYS A 35 -21.350 0.487 -23.246 1.00 74.42 N ATOM 233 CA CYS A 35 -21.511 1.091 -24.563 1.00 64.23 C ATOM 234 C CYS A 35 -22.944 1.570 -24.771 1.00 75.54 C ATOM 235 O CYS A 35 -23.811 1.352 -23.925 1.00 53.04 O ATOM 236 CB CYS A 35 -21.132 0.089 -25.656 1.00 41.43 C ATOM 237 SG CYS A 35 -21.731 -1.604 -25.353 1.00 70.01 S ATOM 0 HA CYS A 35 -20.847 1.953 -24.623 1.00 64.23 H new ATOM 0 HB2 CYS A 35 -21.530 0.439 -26.608 1.00 41.43 H new ATOM 0 HB3 CYS A 35 -20.047 0.067 -25.753 1.00 41.43 H new ATOM 0 HG CYS A 35 -20.736 -2.437 -25.430 1.00 70.01 H new ATOM 242 N ALA A 36 -23.186 2.222 -25.904 1.00 10.24 N ATOM 243 CA ALA A 36 -24.514 2.730 -26.224 1.00 73.33 C ATOM 244 C ALA A 36 -25.292 1.732 -27.075 1.00 75.22 C ATOM 245 O ALA A 36 -24.720 0.792 -27.625 1.00 73.11 O ATOM 246 CB ALA A 36 -24.409 4.068 -26.941 1.00 32.05 C ATOM 0 H ALA A 36 -22.480 2.411 -26.615 1.00 10.24 H new ATOM 0 HA ALA A 36 -25.057 2.873 -25.289 1.00 73.33 H new ATOM 0 HB1 ALA A 36 -25.408 4.435 -27.174 1.00 32.05 H new ATOM 0 HB2 ALA A 36 -23.899 4.786 -26.299 1.00 32.05 H new ATOM 0 HB3 ALA A 36 -23.844 3.942 -27.865 1.00 32.05 H new ATOM 252 N ASN A 37 -26.601 1.943 -27.178 1.00 63.24 N ATOM 253 CA ASN A 37 -27.458 1.060 -27.962 1.00 3.32 C ATOM 254 C ASN A 37 -27.510 1.506 -29.420 1.00 3.11 C ATOM 255 O ASN A 37 -28.376 1.076 -30.181 1.00 55.53 O ATOM 256 CB ASN A 37 -28.870 1.033 -27.374 1.00 52.53 C ATOM 257 CG ASN A 37 -29.489 -0.350 -27.420 1.00 31.23 C ATOM 258 OD1 ASN A 37 -29.998 -0.848 -26.415 1.00 51.13 O ATOM 259 ND2 ASN A 37 -29.448 -0.979 -28.589 1.00 5.33 N ATOM 0 H ASN A 37 -27.091 2.717 -26.729 1.00 63.24 H new ATOM 0 HA ASN A 37 -27.036 0.056 -27.923 1.00 3.32 H new ATOM 0 HB2 ASN A 37 -28.837 1.379 -26.341 1.00 52.53 H new ATOM 0 HB3 ASN A 37 -29.503 1.730 -27.924 1.00 52.53 H new ATOM 0 HD21 ASN A 37 -29.848 -1.913 -28.680 1.00 5.33 H new ATOM 0 HD22 ASN A 37 -29.016 -0.528 -29.396 1.00 5.33 H new ATOM 266 N VAL A 38 -26.575 2.370 -29.803 1.00 1.35 N ATOM 267 CA VAL A 38 -26.513 2.874 -31.170 1.00 25.55 C ATOM 268 C VAL A 38 -26.639 1.738 -32.179 1.00 54.43 C ATOM 269 O VAL A 38 -26.181 0.621 -31.936 1.00 51.42 O ATOM 270 CB VAL A 38 -25.197 3.632 -31.429 1.00 33.01 C ATOM 271 CG1 VAL A 38 -25.001 4.730 -30.395 1.00 12.20 C ATOM 272 CG2 VAL A 38 -24.019 2.670 -31.427 1.00 42.11 C ATOM 0 H VAL A 38 -25.850 2.736 -29.186 1.00 1.35 H new ATOM 0 HA VAL A 38 -27.350 3.561 -31.293 1.00 25.55 H new ATOM 0 HB VAL A 38 -25.254 4.098 -32.413 1.00 33.01 H new ATOM 0 HG11 VAL A 38 -24.066 5.254 -30.594 1.00 12.20 H new ATOM 0 HG12 VAL A 38 -25.831 5.434 -30.450 1.00 12.20 H new ATOM 0 HG13 VAL A 38 -24.965 4.289 -29.399 1.00 12.20 H new ATOM 0 HG21 VAL A 38 -23.098 3.223 -31.611 1.00 42.11 H new ATOM 0 HG22 VAL A 38 -23.957 2.173 -30.459 1.00 42.11 H new ATOM 0 HG23 VAL A 38 -24.157 1.924 -32.209 1.00 42.11 H new ATOM 282 N THR A 39 -27.265 2.031 -33.315 1.00 43.34 N ATOM 283 CA THR A 39 -27.453 1.036 -34.363 1.00 30.42 C ATOM 284 C THR A 39 -26.533 1.304 -35.549 1.00 14.35 C ATOM 285 O THR A 39 -26.114 2.439 -35.778 1.00 14.32 O ATOM 286 CB THR A 39 -28.912 1.007 -34.855 1.00 52.55 C ATOM 287 OG1 THR A 39 -29.206 2.204 -35.585 1.00 11.10 O ATOM 288 CG2 THR A 39 -29.876 0.871 -33.686 1.00 64.21 C ATOM 0 H THR A 39 -27.650 2.950 -33.532 1.00 43.34 H new ATOM 0 HA THR A 39 -27.205 0.068 -33.927 1.00 30.42 H new ATOM 0 HB THR A 39 -29.035 0.143 -35.508 1.00 52.55 H new ATOM 0 HG1 THR A 39 -30.135 2.178 -35.896 1.00 11.10 H new ATOM 0 HG21 THR A 39 -30.900 0.853 -34.059 1.00 64.21 H new ATOM 0 HG22 THR A 39 -29.669 -0.055 -33.149 1.00 64.21 H new ATOM 0 HG23 THR A 39 -29.751 1.717 -33.011 1.00 64.21 H new ATOM 296 N CYS A 40 -26.223 0.254 -36.301 1.00 20.35 N ATOM 297 CA CYS A 40 -25.353 0.376 -37.464 1.00 22.42 C ATOM 298 C CYS A 40 -26.029 -0.187 -38.711 1.00 13.04 C ATOM 299 O CYS A 40 -27.085 -0.815 -38.627 1.00 23.34 O ATOM 300 CB CYS A 40 -24.030 -0.352 -37.216 1.00 1.12 C ATOM 301 SG CYS A 40 -24.132 -1.676 -35.969 1.00 1.23 S ATOM 0 H CYS A 40 -26.562 -0.692 -36.126 1.00 20.35 H new ATOM 0 HA CYS A 40 -25.153 1.435 -37.627 1.00 22.42 H new ATOM 0 HB2 CYS A 40 -23.681 -0.779 -38.156 1.00 1.12 H new ATOM 0 HB3 CYS A 40 -23.282 0.374 -36.899 1.00 1.12 H new ATOM 306 N ARG A 41 -25.414 0.043 -39.866 1.00 1.22 N ATOM 307 CA ARG A 41 -25.957 -0.439 -41.130 1.00 25.40 C ATOM 308 C ARG A 41 -24.843 -0.664 -42.149 1.00 72.20 C ATOM 309 O ARG A 41 -24.004 0.209 -42.369 1.00 53.54 O ATOM 310 CB ARG A 41 -26.977 0.556 -41.685 1.00 1.23 C ATOM 311 CG ARG A 41 -26.399 1.937 -41.949 1.00 11.02 C ATOM 312 CD ARG A 41 -27.440 3.026 -41.739 1.00 62.21 C ATOM 313 NE ARG A 41 -28.514 2.954 -42.726 1.00 43.03 N ATOM 314 CZ ARG A 41 -29.384 3.935 -42.938 1.00 42.03 C ATOM 315 NH1 ARG A 41 -29.307 5.057 -42.236 1.00 41.13 N1+ ATOM 316 NH2 ARG A 41 -30.333 3.795 -43.855 1.00 32.23 N ATOM 0 H ARG A 41 -24.539 0.560 -39.953 1.00 1.22 H new ATOM 0 HA ARG A 41 -26.454 -1.391 -40.943 1.00 25.40 H new ATOM 0 HB2 ARG A 41 -27.390 0.161 -42.613 1.00 1.23 H new ATOM 0 HB3 ARG A 41 -27.804 0.646 -40.981 1.00 1.23 H new ATOM 0 HG2 ARG A 41 -25.551 2.110 -41.287 1.00 11.02 H new ATOM 0 HG3 ARG A 41 -26.021 1.985 -42.970 1.00 11.02 H new ATOM 0 HD2 ARG A 41 -27.861 2.937 -40.738 1.00 62.21 H new ATOM 0 HD3 ARG A 41 -26.960 4.003 -41.797 1.00 62.21 H new ATOM 0 HE ARG A 41 -28.601 2.104 -43.283 1.00 43.03 H new ATOM 0 HH11 ARG A 41 -28.578 5.169 -41.531 1.00 41.13 H new ATOM 0 HH12 ARG A 41 -29.976 5.809 -42.401 1.00 41.13 H new ATOM 0 HH21 ARG A 41 -30.395 2.934 -44.398 1.00 32.23 H new ATOM 0 HH22 ARG A 41 -31.001 4.549 -44.017 1.00 32.23 H new ATOM 330 N ARG A 42 -24.842 -1.841 -42.767 1.00 13.22 N ATOM 331 CA ARG A 42 -23.832 -2.181 -43.761 1.00 24.01 C ATOM 332 C ARG A 42 -24.473 -2.806 -44.996 1.00 62.52 C ATOM 333 O ARG A 42 -25.278 -3.732 -44.890 1.00 54.04 O ATOM 334 CB ARG A 42 -22.803 -3.143 -43.165 1.00 23.44 C ATOM 335 CG ARG A 42 -22.080 -2.586 -41.950 1.00 3.35 C ATOM 336 CD ARG A 42 -20.794 -1.876 -42.344 1.00 24.44 C ATOM 337 NE ARG A 42 -21.028 -0.483 -42.714 1.00 72.30 N ATOM 338 CZ ARG A 42 -20.080 0.447 -42.716 1.00 24.55 C ATOM 339 NH1 ARG A 42 -18.839 0.133 -42.368 1.00 40.15 N1+ ATOM 340 NH2 ARG A 42 -20.371 1.693 -43.065 1.00 71.12 N ATOM 0 H ARG A 42 -25.530 -2.575 -42.596 1.00 13.22 H new ATOM 0 HA ARG A 42 -23.329 -1.261 -44.060 1.00 24.01 H new ATOM 0 HB2 ARG A 42 -23.304 -4.070 -42.886 1.00 23.44 H new ATOM 0 HB3 ARG A 42 -22.069 -3.396 -43.930 1.00 23.44 H new ATOM 0 HG2 ARG A 42 -22.734 -1.891 -41.423 1.00 3.35 H new ATOM 0 HG3 ARG A 42 -21.852 -3.396 -41.258 1.00 3.35 H new ATOM 0 HD2 ARG A 42 -20.089 -1.917 -41.514 1.00 24.44 H new ATOM 0 HD3 ARG A 42 -20.332 -2.400 -43.181 1.00 24.44 H new ATOM 0 HE ARG A 42 -21.972 -0.209 -42.986 1.00 72.30 H new ATOM 0 HH11 ARG A 42 -18.612 -0.824 -42.098 1.00 40.15 H new ATOM 0 HH12 ARG A 42 -18.112 0.849 -42.370 1.00 40.15 H new ATOM 0 HH21 ARG A 42 -21.324 1.938 -43.332 1.00 71.12 H new ATOM 0 HH22 ARG A 42 -19.642 2.406 -43.066 1.00 71.12 H new ATOM 354 N THR A 43 -24.110 -2.294 -46.168 1.00 74.44 N ATOM 355 CA THR A 43 -24.651 -2.801 -47.424 1.00 1.24 C ATOM 356 C THR A 43 -23.577 -2.851 -48.504 1.00 62.50 C ATOM 357 O THR A 43 -22.674 -2.015 -48.536 1.00 52.22 O ATOM 358 CB THR A 43 -25.823 -1.934 -47.921 1.00 2.30 C ATOM 359 OG1 THR A 43 -26.477 -1.310 -46.810 1.00 62.02 O ATOM 360 CG2 THR A 43 -26.824 -2.773 -48.700 1.00 15.12 C ATOM 0 H THR A 43 -23.444 -1.529 -46.274 1.00 74.44 H new ATOM 0 HA THR A 43 -25.013 -3.810 -47.228 1.00 1.24 H new ATOM 0 HB THR A 43 -25.423 -1.167 -48.584 1.00 2.30 H new ATOM 0 HG1 THR A 43 -27.220 -0.759 -47.135 1.00 62.02 H new ATOM 0 HG21 THR A 43 -27.643 -2.139 -49.041 1.00 15.12 H new ATOM 0 HG22 THR A 43 -26.330 -3.222 -49.562 1.00 15.12 H new ATOM 0 HG23 THR A 43 -27.218 -3.560 -48.057 1.00 15.12 H new ATOM 368 N VAL A 44 -23.680 -3.838 -49.389 1.00 31.11 N ATOM 369 CA VAL A 44 -22.718 -3.997 -50.473 1.00 1.32 C ATOM 370 C VAL A 44 -23.333 -4.747 -51.649 1.00 34.15 C ATOM 371 O VAL A 44 -23.812 -5.872 -51.499 1.00 5.33 O ATOM 372 CB VAL A 44 -21.459 -4.748 -50.001 1.00 32.35 C ATOM 373 CG1 VAL A 44 -21.838 -6.073 -49.356 1.00 54.11 C ATOM 374 CG2 VAL A 44 -20.502 -4.966 -51.162 1.00 62.05 C ATOM 0 H VAL A 44 -24.420 -4.540 -49.376 1.00 31.11 H new ATOM 0 HA VAL A 44 -22.435 -2.994 -50.794 1.00 1.32 H new ATOM 0 HB VAL A 44 -20.953 -4.138 -49.253 1.00 32.35 H new ATOM 0 HG11 VAL A 44 -20.936 -6.590 -49.029 1.00 54.11 H new ATOM 0 HG12 VAL A 44 -22.482 -5.888 -48.496 1.00 54.11 H new ATOM 0 HG13 VAL A 44 -22.368 -6.692 -50.080 1.00 54.11 H new ATOM 0 HG21 VAL A 44 -19.618 -5.498 -50.810 1.00 62.05 H new ATOM 0 HG22 VAL A 44 -20.996 -5.555 -51.935 1.00 62.05 H new ATOM 0 HG23 VAL A 44 -20.205 -4.002 -51.575 1.00 62.05 H new ATOM 384 N ASP A 45 -23.318 -4.118 -52.818 1.00 44.23 N ATOM 385 CA ASP A 45 -23.873 -4.726 -54.022 1.00 21.44 C ATOM 386 C ASP A 45 -22.876 -4.659 -55.174 1.00 71.03 C ATOM 387 O ASP A 45 -22.039 -3.759 -55.232 1.00 71.30 O ATOM 388 CB ASP A 45 -25.176 -4.030 -54.416 1.00 51.14 C ATOM 389 CG ASP A 45 -24.938 -2.674 -55.052 1.00 13.04 C ATOM 390 OD1 ASP A 45 -24.213 -1.856 -54.449 1.00 3.02 O ATOM 391 OD2 ASP A 45 -25.479 -2.430 -56.151 1.00 64.51 O ATOM 0 H ASP A 45 -22.927 -3.186 -52.958 1.00 44.23 H new ATOM 0 HA ASP A 45 -24.081 -5.774 -53.807 1.00 21.44 H new ATOM 0 HB2 ASP A 45 -25.727 -4.663 -55.112 1.00 51.14 H new ATOM 0 HB3 ASP A 45 -25.802 -3.909 -53.532 1.00 51.14 H new ATOM 396 N ASN A 46 -22.972 -5.618 -56.090 1.00 1.13 N ATOM 397 CA ASN A 46 -22.077 -5.668 -57.240 1.00 72.24 C ATOM 398 C ASN A 46 -20.625 -5.490 -56.808 1.00 61.34 C ATOM 399 O ASN A 46 -19.793 -5.007 -57.576 1.00 50.43 O ATOM 400 CB ASN A 46 -22.456 -4.587 -58.254 1.00 44.24 C ATOM 401 CG ASN A 46 -22.475 -5.110 -59.678 1.00 21.24 C ATOM 402 OD1 ASN A 46 -23.509 -5.558 -60.172 1.00 35.50 O ATOM 403 ND2 ASN A 46 -21.327 -5.055 -60.344 1.00 33.54 N ATOM 0 H ASN A 46 -23.660 -6.370 -56.058 1.00 1.13 H new ATOM 0 HA ASN A 46 -22.180 -6.647 -57.707 1.00 72.24 H new ATOM 0 HB2 ASN A 46 -23.438 -4.187 -58.004 1.00 44.24 H new ATOM 0 HB3 ASN A 46 -21.748 -3.761 -58.183 1.00 44.24 H new ATOM 0 HD21 ASN A 46 -21.278 -5.393 -61.305 1.00 33.54 H new ATOM 0 HD22 ASN A 46 -20.494 -4.675 -59.894 1.00 33.54 H new ATOM 410 N ARG A 47 -20.328 -5.885 -55.575 1.00 24.22 N ATOM 411 CA ARG A 47 -18.976 -5.769 -55.040 1.00 72.02 C ATOM 412 C ARG A 47 -18.361 -7.147 -54.814 1.00 3.21 C ATOM 413 O ARG A 47 -17.150 -7.326 -54.942 1.00 13.13 O ATOM 414 CB ARG A 47 -18.990 -4.983 -53.728 1.00 2.01 C ATOM 415 CG ARG A 47 -17.911 -3.916 -53.646 1.00 42.40 C ATOM 416 CD ARG A 47 -18.277 -2.829 -52.648 1.00 10.35 C ATOM 417 NE ARG A 47 -17.894 -3.186 -51.284 1.00 74.52 N ATOM 418 CZ ARG A 47 -16.634 -3.277 -50.874 1.00 51.23 C ATOM 419 NH1 ARG A 47 -15.640 -3.036 -51.718 1.00 72.32 N1+ ATOM 420 NH2 ARG A 47 -16.366 -3.608 -49.618 1.00 10.24 N ATOM 0 H ARG A 47 -21.005 -6.288 -54.927 1.00 24.22 H new ATOM 0 HA ARG A 47 -18.368 -5.234 -55.769 1.00 72.02 H new ATOM 0 HB2 ARG A 47 -19.965 -4.512 -53.607 1.00 2.01 H new ATOM 0 HB3 ARG A 47 -18.866 -5.677 -52.897 1.00 2.01 H new ATOM 0 HG2 ARG A 47 -16.966 -4.375 -53.356 1.00 42.40 H new ATOM 0 HG3 ARG A 47 -17.761 -3.472 -54.630 1.00 42.40 H new ATOM 0 HD2 ARG A 47 -17.786 -1.898 -52.930 1.00 10.35 H new ATOM 0 HD3 ARG A 47 -19.351 -2.648 -52.687 1.00 10.35 H new ATOM 0 HE ARG A 47 -18.635 -3.376 -50.609 1.00 74.52 H new ATOM 0 HH11 ARG A 47 -15.842 -2.780 -52.684 1.00 72.32 H new ATOM 0 HH12 ARG A 47 -14.673 -3.107 -51.401 1.00 72.32 H new ATOM 0 HH21 ARG A 47 -17.128 -3.793 -48.966 1.00 10.24 H new ATOM 0 HH22 ARG A 47 -15.398 -3.678 -49.304 1.00 10.24 H new ATOM 434 N GLY A 48 -19.204 -8.118 -54.476 1.00 41.02 N ATOM 435 CA GLY A 48 -18.724 -9.467 -54.237 1.00 14.32 C ATOM 436 C GLY A 48 -18.031 -9.606 -52.896 1.00 32.10 C ATOM 437 O GLY A 48 -17.602 -10.697 -52.521 1.00 30.34 O ATOM 0 H GLY A 48 -20.210 -7.995 -54.363 1.00 41.02 H new ATOM 0 HA2 GLY A 48 -19.563 -10.161 -54.283 1.00 14.32 H new ATOM 0 HA3 GLY A 48 -18.033 -9.749 -55.031 1.00 14.32 H new ATOM 441 N LYS A 49 -17.919 -8.498 -52.172 1.00 13.14 N ATOM 442 CA LYS A 49 -17.273 -8.500 -50.865 1.00 1.44 C ATOM 443 C LYS A 49 -18.270 -8.150 -49.764 1.00 63.31 C ATOM 444 O LYS A 49 -19.048 -7.206 -49.896 1.00 12.21 O ATOM 445 CB LYS A 49 -16.109 -7.506 -50.847 1.00 60.12 C ATOM 446 CG LYS A 49 -15.354 -7.477 -49.530 1.00 23.23 C ATOM 447 CD LYS A 49 -14.782 -8.842 -49.185 1.00 5.12 C ATOM 448 CE LYS A 49 -13.854 -8.770 -47.981 1.00 51.45 C ATOM 449 NZ LYS A 49 -13.334 -10.112 -47.600 1.00 74.02 N1+ ATOM 0 H LYS A 49 -18.267 -7.586 -52.468 1.00 13.14 H new ATOM 0 HA LYS A 49 -16.890 -9.503 -50.679 1.00 1.44 H new ATOM 0 HB2 LYS A 49 -15.415 -7.758 -51.649 1.00 60.12 H new ATOM 0 HB3 LYS A 49 -16.492 -6.508 -51.059 1.00 60.12 H new ATOM 0 HG2 LYS A 49 -14.546 -6.747 -49.589 1.00 23.23 H new ATOM 0 HG3 LYS A 49 -16.022 -7.150 -48.734 1.00 23.23 H new ATOM 0 HD2 LYS A 49 -15.596 -9.537 -48.977 1.00 5.12 H new ATOM 0 HD3 LYS A 49 -14.237 -9.237 -50.043 1.00 5.12 H new ATOM 0 HE2 LYS A 49 -13.018 -8.107 -48.206 1.00 51.45 H new ATOM 0 HE3 LYS A 49 -14.388 -8.334 -47.137 1.00 51.45 H new ATOM 0 HZ1 LYS A 49 -12.706 -10.020 -46.776 1.00 74.02 H new ATOM 0 HZ2 LYS A 49 -14.130 -10.738 -47.361 1.00 74.02 H new ATOM 0 HZ3 LYS A 49 -12.802 -10.517 -48.397 1.00 74.02 H new ATOM 463 N ARG A 50 -18.239 -8.917 -48.679 1.00 71.11 N ATOM 464 CA ARG A 50 -19.140 -8.688 -47.556 1.00 1.11 C ATOM 465 C ARG A 50 -18.807 -7.377 -46.850 1.00 44.45 C ATOM 466 O ARG A 50 -17.692 -6.866 -46.961 1.00 44.32 O ATOM 467 CB ARG A 50 -19.057 -9.849 -46.563 1.00 51.11 C ATOM 468 CG ARG A 50 -17.641 -10.348 -46.326 1.00 71.15 C ATOM 469 CD ARG A 50 -17.459 -11.769 -46.838 1.00 5.51 C ATOM 470 NE ARG A 50 -17.917 -11.917 -48.217 1.00 23.04 N ATOM 471 CZ ARG A 50 -17.495 -12.877 -49.032 1.00 31.53 C ATOM 472 NH1 ARG A 50 -16.611 -13.770 -48.608 1.00 44.15 N1+ ATOM 473 NH2 ARG A 50 -17.959 -12.947 -50.273 1.00 42.20 N ATOM 0 H ARG A 50 -17.600 -9.702 -48.554 1.00 71.11 H new ATOM 0 HA ARG A 50 -20.156 -8.623 -47.946 1.00 1.11 H new ATOM 0 HB2 ARG A 50 -19.486 -9.534 -45.612 1.00 51.11 H new ATOM 0 HB3 ARG A 50 -19.667 -10.674 -46.930 1.00 51.11 H new ATOM 0 HG2 ARG A 50 -16.933 -9.687 -46.825 1.00 71.15 H new ATOM 0 HG3 ARG A 50 -17.415 -10.312 -45.260 1.00 71.15 H new ATOM 0 HD2 ARG A 50 -16.407 -12.045 -46.774 1.00 5.51 H new ATOM 0 HD3 ARG A 50 -18.009 -12.458 -46.197 1.00 5.51 H new ATOM 0 HE ARG A 50 -18.598 -11.247 -48.574 1.00 23.04 H new ATOM 0 HH11 ARG A 50 -16.254 -13.721 -47.654 1.00 44.15 H new ATOM 0 HH12 ARG A 50 -16.289 -14.506 -49.236 1.00 44.15 H new ATOM 0 HH21 ARG A 50 -18.640 -12.263 -50.602 1.00 42.20 H new ATOM 0 HH22 ARG A 50 -17.634 -13.685 -50.898 1.00 42.20 H new ATOM 487 N HIS A 51 -19.781 -6.836 -46.125 1.00 60.34 N ATOM 488 CA HIS A 51 -19.591 -5.584 -45.402 1.00 31.34 C ATOM 489 C HIS A 51 -20.038 -5.723 -43.949 1.00 62.14 C ATOM 490 O HIS A 51 -21.201 -6.020 -43.674 1.00 4.15 O ATOM 491 CB HIS A 51 -20.367 -4.455 -46.080 1.00 75.55 C ATOM 492 CG HIS A 51 -19.832 -3.091 -45.773 1.00 13.13 C ATOM 493 ND1 HIS A 51 -18.651 -2.882 -45.093 1.00 42.42 N ATOM 494 CD2 HIS A 51 -20.324 -1.862 -46.057 1.00 63.32 C ATOM 495 CE1 HIS A 51 -18.439 -1.583 -44.972 1.00 35.23 C ATOM 496 NE2 HIS A 51 -19.440 -0.942 -45.549 1.00 20.43 N ATOM 0 H HIS A 51 -20.710 -7.245 -46.023 1.00 60.34 H new ATOM 0 HA HIS A 51 -18.528 -5.343 -45.416 1.00 31.34 H new ATOM 0 HB2 HIS A 51 -20.348 -4.609 -47.159 1.00 75.55 H new ATOM 0 HB3 HIS A 51 -21.411 -4.505 -45.769 1.00 75.55 H new ATOM 0 HD2 HIS A 51 -21.241 -1.645 -46.585 1.00 63.32 H new ATOM 0 HE1 HIS A 51 -17.592 -1.124 -44.484 1.00 35.23 H new ATOM 0 HE2 HIS A 51 -19.540 0.071 -45.608 1.00 20.43 H new ATOM 504 N ILE A 52 -19.107 -5.508 -43.026 1.00 40.40 N ATOM 505 CA ILE A 52 -19.406 -5.609 -41.603 1.00 4.51 C ATOM 506 C ILE A 52 -19.141 -4.286 -40.891 1.00 34.44 C ATOM 507 O ILE A 52 -18.252 -3.528 -41.277 1.00 62.12 O ATOM 508 CB ILE A 52 -18.574 -6.716 -40.930 1.00 65.33 C ATOM 509 CG1 ILE A 52 -18.853 -8.067 -41.593 1.00 25.25 C ATOM 510 CG2 ILE A 52 -18.878 -6.777 -39.441 1.00 74.40 C ATOM 511 CD1 ILE A 52 -20.309 -8.474 -41.545 1.00 24.34 C ATOM 0 H ILE A 52 -18.140 -5.263 -43.238 1.00 40.40 H new ATOM 0 HA ILE A 52 -20.464 -5.859 -41.520 1.00 4.51 H new ATOM 0 HB ILE A 52 -17.517 -6.482 -41.055 1.00 65.33 H new ATOM 0 HG12 ILE A 52 -18.530 -8.026 -42.633 1.00 25.25 H new ATOM 0 HG13 ILE A 52 -18.253 -8.834 -41.103 1.00 25.25 H new ATOM 0 HG21 ILE A 52 -18.282 -7.565 -38.980 1.00 74.40 H new ATOM 0 HG22 ILE A 52 -18.634 -5.820 -38.980 1.00 74.40 H new ATOM 0 HG23 ILE A 52 -19.937 -6.990 -39.294 1.00 74.40 H new ATOM 0 HD11 ILE A 52 -20.433 -9.441 -42.033 1.00 24.34 H new ATOM 0 HD12 ILE A 52 -20.632 -8.548 -40.507 1.00 24.34 H new ATOM 0 HD13 ILE A 52 -20.913 -7.727 -42.061 1.00 24.34 H new ATOM 523 N ASP A 53 -19.919 -4.017 -39.847 1.00 65.25 N ATOM 524 CA ASP A 53 -19.767 -2.788 -39.078 1.00 50.42 C ATOM 525 C ASP A 53 -18.948 -3.034 -37.815 1.00 70.30 C ATOM 526 O ASP A 53 -18.827 -4.168 -37.353 1.00 14.02 O ATOM 527 CB ASP A 53 -21.138 -2.220 -38.709 1.00 53.50 C ATOM 528 CG ASP A 53 -22.133 -3.302 -38.340 1.00 32.22 C ATOM 529 OD1 ASP A 53 -21.707 -4.333 -37.778 1.00 34.15 O ATOM 530 OD2 ASP A 53 -23.338 -3.118 -38.612 1.00 63.44 O ATOM 0 H ASP A 53 -20.660 -4.634 -39.515 1.00 65.25 H new ATOM 0 HA ASP A 53 -19.237 -2.065 -39.697 1.00 50.42 H new ATOM 0 HB2 ASP A 53 -21.029 -1.530 -37.872 1.00 53.50 H new ATOM 0 HB3 ASP A 53 -21.527 -1.644 -39.548 1.00 53.50 H new ATOM 535 N GLY A 54 -18.386 -1.964 -37.262 1.00 3.13 N ATOM 536 CA GLY A 54 -17.584 -2.086 -36.058 1.00 51.31 C ATOM 537 C GLY A 54 -18.293 -1.545 -34.832 1.00 72.32 C ATOM 538 O GLY A 54 -19.222 -0.745 -34.945 1.00 50.23 O ATOM 0 H GLY A 54 -18.471 -1.015 -37.626 1.00 3.13 H new ATOM 0 HA2 GLY A 54 -17.334 -3.135 -35.896 1.00 51.31 H new ATOM 0 HA3 GLY A 54 -16.644 -1.552 -36.196 1.00 51.31 H new ATOM 542 N CYS A 55 -17.857 -1.984 -33.656 1.00 64.45 N ATOM 543 CA CYS A 55 -18.457 -1.542 -32.404 1.00 25.04 C ATOM 544 C CYS A 55 -17.394 -1.371 -31.322 1.00 44.32 C ATOM 545 O CYS A 55 -16.318 -1.968 -31.373 1.00 75.51 O ATOM 546 CB CYS A 55 -19.515 -2.544 -31.939 1.00 54.12 C ATOM 547 SG CYS A 55 -21.223 -1.913 -32.022 1.00 65.50 S ATOM 0 H CYS A 55 -17.089 -2.646 -33.545 1.00 64.45 H new ATOM 0 HA CYS A 55 -18.932 -0.577 -32.579 1.00 25.04 H new ATOM 0 HB2 CYS A 55 -19.441 -3.444 -32.550 1.00 54.12 H new ATOM 0 HB3 CYS A 55 -19.296 -2.837 -30.912 1.00 54.12 H new ATOM 552 N PRO A 56 -17.700 -0.535 -30.319 1.00 2.21 N ATOM 553 CA PRO A 56 -16.785 -0.266 -29.206 1.00 1.34 C ATOM 554 C PRO A 56 -16.624 -1.470 -28.284 1.00 5.42 C ATOM 555 O PRO A 56 -17.272 -2.503 -28.453 1.00 2.52 O ATOM 556 CB PRO A 56 -17.460 0.890 -28.463 1.00 33.22 C ATOM 557 CG PRO A 56 -18.907 0.759 -28.794 1.00 42.35 C ATOM 558 CD PRO A 56 -18.963 0.211 -30.194 1.00 10.53 C ATOM 0 HA PRO A 56 -15.777 -0.037 -29.553 1.00 1.34 H new ATOM 0 HB2 PRO A 56 -17.292 0.822 -27.388 1.00 33.22 H new ATOM 0 HB3 PRO A 56 -17.065 1.853 -28.787 1.00 33.22 H new ATOM 0 HG2 PRO A 56 -19.409 0.092 -28.093 1.00 42.35 H new ATOM 0 HG3 PRO A 56 -19.411 1.724 -28.732 1.00 42.35 H new ATOM 0 HD2 PRO A 56 -19.828 -0.436 -30.338 1.00 10.53 H new ATOM 0 HD3 PRO A 56 -19.034 1.007 -30.935 1.00 10.53 H new ATOM 566 N PRO A 57 -15.739 -1.336 -27.284 1.00 71.32 N ATOM 567 CA PRO A 57 -15.473 -2.403 -26.315 1.00 71.51 C ATOM 568 C PRO A 57 -16.650 -2.638 -25.374 1.00 25.32 C ATOM 569 O PRO A 57 -17.296 -1.693 -24.925 1.00 13.10 O ATOM 570 CB PRO A 57 -14.262 -1.883 -25.537 1.00 42.45 C ATOM 571 CG PRO A 57 -14.337 -0.400 -25.668 1.00 30.45 C ATOM 572 CD PRO A 57 -14.931 -0.133 -27.023 1.00 32.22 C ATOM 0 HA PRO A 57 -15.303 -3.363 -26.803 1.00 71.51 H new ATOM 0 HB2 PRO A 57 -14.301 -2.191 -24.492 1.00 42.45 H new ATOM 0 HB3 PRO A 57 -13.330 -2.270 -25.949 1.00 42.45 H new ATOM 0 HG2 PRO A 57 -14.954 0.031 -24.880 1.00 30.45 H new ATOM 0 HG3 PRO A 57 -13.348 0.050 -25.580 1.00 30.45 H new ATOM 0 HD2 PRO A 57 -15.542 0.769 -27.023 1.00 32.22 H new ATOM 0 HD3 PRO A 57 -14.159 0.005 -27.780 1.00 32.22 H new ATOM 580 N GLY A 58 -16.921 -3.906 -25.078 1.00 54.13 N ATOM 581 CA GLY A 58 -18.020 -4.242 -24.191 1.00 40.44 C ATOM 582 C GLY A 58 -19.298 -4.555 -24.944 1.00 41.41 C ATOM 583 O GLY A 58 -20.252 -5.081 -24.371 1.00 12.34 O ATOM 0 H GLY A 58 -16.399 -4.706 -25.436 1.00 54.13 H new ATOM 0 HA2 GLY A 58 -17.741 -5.102 -23.582 1.00 40.44 H new ATOM 0 HA3 GLY A 58 -18.198 -3.412 -23.508 1.00 40.44 H new ATOM 587 N CYS A 59 -19.319 -4.229 -26.232 1.00 63.43 N ATOM 588 CA CYS A 59 -20.489 -4.477 -27.065 1.00 54.32 C ATOM 589 C CYS A 59 -20.078 -4.811 -28.496 1.00 52.43 C ATOM 590 O CYS A 59 -19.093 -4.279 -29.011 1.00 73.41 O ATOM 591 CB CYS A 59 -21.412 -3.256 -27.060 1.00 32.34 C ATOM 592 SG CYS A 59 -21.401 -2.323 -25.495 1.00 51.13 S ATOM 0 H CYS A 59 -18.538 -3.792 -26.722 1.00 63.43 H new ATOM 0 HA CYS A 59 -21.024 -5.331 -26.651 1.00 54.32 H new ATOM 0 HB2 CYS A 59 -21.119 -2.589 -27.871 1.00 32.34 H new ATOM 0 HB3 CYS A 59 -22.431 -3.583 -27.269 1.00 32.34 H new ATOM 0 HG CYS A 59 -22.369 -1.455 -25.501 1.00 51.13 H new ATOM 597 N LEU A 60 -20.839 -5.693 -29.134 1.00 31.54 N ATOM 598 CA LEU A 60 -20.555 -6.099 -30.506 1.00 10.11 C ATOM 599 C LEU A 60 -21.790 -5.940 -31.387 1.00 44.54 C ATOM 600 O LEU A 60 -22.918 -6.140 -30.936 1.00 42.54 O ATOM 601 CB LEU A 60 -20.074 -7.550 -30.540 1.00 65.45 C ATOM 602 CG LEU A 60 -21.164 -8.617 -30.647 1.00 11.12 C ATOM 603 CD1 LEU A 60 -21.338 -9.060 -32.091 1.00 72.20 C ATOM 604 CD2 LEU A 60 -20.834 -9.807 -29.758 1.00 35.23 C ATOM 0 H LEU A 60 -21.658 -6.141 -28.723 1.00 31.54 H new ATOM 0 HA LEU A 60 -19.768 -5.453 -30.895 1.00 10.11 H new ATOM 0 HB2 LEU A 60 -19.395 -7.667 -31.385 1.00 65.45 H new ATOM 0 HB3 LEU A 60 -19.494 -7.741 -29.637 1.00 65.45 H new ATOM 0 HG LEU A 60 -22.104 -8.184 -30.306 1.00 11.12 H new ATOM 0 HD11 LEU A 60 -22.118 -9.819 -32.147 1.00 72.20 H new ATOM 0 HD12 LEU A 60 -21.621 -8.203 -32.703 1.00 72.20 H new ATOM 0 HD13 LEU A 60 -20.400 -9.475 -32.460 1.00 72.20 H new ATOM 0 HD21 LEU A 60 -21.620 -10.557 -29.847 1.00 35.23 H new ATOM 0 HD22 LEU A 60 -19.883 -10.240 -30.068 1.00 35.23 H new ATOM 0 HD23 LEU A 60 -20.762 -9.478 -28.721 1.00 35.23 H new ATOM 616 N CYS A 61 -21.568 -5.580 -32.647 1.00 71.24 N ATOM 617 CA CYS A 61 -22.661 -5.396 -33.594 1.00 15.41 C ATOM 618 C CYS A 61 -22.449 -6.246 -34.843 1.00 70.10 C ATOM 619 O CYS A 61 -21.573 -5.961 -35.660 1.00 54.10 O ATOM 620 CB CYS A 61 -22.784 -3.921 -33.982 1.00 41.15 C ATOM 621 SG CYS A 61 -23.735 -3.631 -35.509 1.00 10.42 S ATOM 0 H CYS A 61 -20.640 -5.410 -33.036 1.00 71.24 H new ATOM 0 HA CYS A 61 -23.584 -5.716 -33.111 1.00 15.41 H new ATOM 0 HB2 CYS A 61 -23.258 -3.379 -33.163 1.00 41.15 H new ATOM 0 HB3 CYS A 61 -21.784 -3.504 -34.104 1.00 41.15 H new ATOM 626 N VAL A 62 -23.257 -7.292 -34.984 1.00 61.24 N ATOM 627 CA VAL A 62 -23.159 -8.184 -36.134 1.00 11.22 C ATOM 628 C VAL A 62 -24.492 -8.283 -36.867 1.00 41.14 C ATOM 629 O VAL A 62 -25.546 -8.425 -36.246 1.00 70.22 O ATOM 630 CB VAL A 62 -22.711 -9.596 -35.712 1.00 75.02 C ATOM 631 CG1 VAL A 62 -23.736 -10.225 -34.780 1.00 60.25 C ATOM 632 CG2 VAL A 62 -22.484 -10.470 -36.936 1.00 72.13 C ATOM 0 H VAL A 62 -23.987 -7.543 -34.317 1.00 61.24 H new ATOM 0 HA VAL A 62 -22.411 -7.758 -36.803 1.00 11.22 H new ATOM 0 HB VAL A 62 -21.767 -9.513 -35.173 1.00 75.02 H new ATOM 0 HG11 VAL A 62 -23.403 -11.222 -34.492 1.00 60.25 H new ATOM 0 HG12 VAL A 62 -23.844 -9.607 -33.888 1.00 60.25 H new ATOM 0 HG13 VAL A 62 -24.696 -10.297 -35.291 1.00 60.25 H new ATOM 0 HG21 VAL A 62 -22.168 -11.464 -36.620 1.00 72.13 H new ATOM 0 HG22 VAL A 62 -23.411 -10.548 -37.505 1.00 72.13 H new ATOM 0 HG23 VAL A 62 -21.710 -10.025 -37.562 1.00 72.13 H new ATOM 642 N LEU A 63 -24.438 -8.207 -38.193 1.00 34.54 N ATOM 643 CA LEU A 63 -25.642 -8.289 -39.013 1.00 20.32 C ATOM 644 C LEU A 63 -25.639 -9.558 -39.859 1.00 31.50 C ATOM 645 O LEU A 63 -24.611 -9.945 -40.415 1.00 24.15 O ATOM 646 CB LEU A 63 -25.751 -7.060 -39.917 1.00 34.22 C ATOM 647 CG LEU A 63 -24.837 -7.045 -41.143 1.00 35.13 C ATOM 648 CD1 LEU A 63 -25.361 -6.071 -42.187 1.00 32.51 C ATOM 649 CD2 LEU A 63 -23.414 -6.686 -40.742 1.00 50.02 C ATOM 0 H LEU A 63 -23.574 -8.089 -38.722 1.00 34.54 H new ATOM 0 HA LEU A 63 -26.504 -8.321 -38.347 1.00 20.32 H new ATOM 0 HB2 LEU A 63 -26.783 -6.974 -40.257 1.00 34.22 H new ATOM 0 HB3 LEU A 63 -25.538 -6.174 -39.319 1.00 34.22 H new ATOM 0 HG LEU A 63 -24.829 -8.044 -41.580 1.00 35.13 H new ATOM 0 HD11 LEU A 63 -24.698 -6.074 -43.052 1.00 32.51 H new ATOM 0 HD12 LEU A 63 -26.362 -6.372 -42.496 1.00 32.51 H new ATOM 0 HD13 LEU A 63 -25.399 -5.068 -41.762 1.00 32.51 H new ATOM 0 HD21 LEU A 63 -22.777 -6.680 -41.627 1.00 50.02 H new ATOM 0 HD22 LEU A 63 -23.404 -5.698 -40.281 1.00 50.02 H new ATOM 0 HD23 LEU A 63 -23.040 -7.422 -40.031 1.00 50.02 H new ATOM 661 N LYS A 64 -26.797 -10.202 -39.955 1.00 35.24 N ATOM 662 CA LYS A 64 -26.931 -11.426 -40.736 1.00 20.12 C ATOM 663 C LYS A 64 -27.252 -11.109 -42.193 1.00 65.10 C ATOM 664 O LYS A 64 -28.245 -10.447 -42.490 1.00 61.24 O ATOM 665 CB LYS A 64 -28.026 -12.317 -40.144 1.00 3.42 C ATOM 666 CG LYS A 64 -27.520 -13.279 -39.083 1.00 44.12 C ATOM 667 CD LYS A 64 -26.679 -14.388 -39.692 1.00 64.15 C ATOM 668 CE LYS A 64 -27.526 -15.334 -40.530 1.00 23.13 C ATOM 669 NZ LYS A 64 -28.626 -15.946 -39.733 1.00 44.45 N1+ ATOM 0 H LYS A 64 -27.658 -9.896 -39.501 1.00 35.24 H new ATOM 0 HA LYS A 64 -25.980 -11.957 -40.698 1.00 20.12 H new ATOM 0 HB2 LYS A 64 -28.801 -11.686 -39.710 1.00 3.42 H new ATOM 0 HB3 LYS A 64 -28.492 -12.888 -40.947 1.00 3.42 H new ATOM 0 HG2 LYS A 64 -26.928 -12.733 -38.349 1.00 44.12 H new ATOM 0 HG3 LYS A 64 -28.366 -13.713 -38.551 1.00 44.12 H new ATOM 0 HD2 LYS A 64 -25.896 -13.953 -40.313 1.00 64.15 H new ATOM 0 HD3 LYS A 64 -26.183 -14.948 -38.899 1.00 64.15 H new ATOM 0 HE2 LYS A 64 -27.949 -14.791 -41.375 1.00 23.13 H new ATOM 0 HE3 LYS A 64 -26.893 -16.121 -40.941 1.00 23.13 H new ATOM 0 HZ1 LYS A 64 -28.720 -16.951 -39.985 1.00 44.45 H new ATOM 0 HZ2 LYS A 64 -28.408 -15.862 -38.719 1.00 44.45 H new ATOM 0 HZ3 LYS A 64 -29.519 -15.453 -39.937 1.00 44.45 H new ATOM 683 N GLY A 65 -26.404 -11.588 -43.099 1.00 3.24 N ATOM 684 CA GLY A 65 -26.615 -11.346 -44.514 1.00 34.02 C ATOM 685 C GLY A 65 -26.164 -12.509 -45.375 1.00 4.03 C ATOM 686 O GLY A 65 -25.621 -13.499 -44.883 1.00 51.12 O ATOM 0 H GLY A 65 -25.575 -12.139 -42.878 1.00 3.24 H new ATOM 0 HA2 GLY A 65 -27.673 -11.155 -44.693 1.00 34.02 H new ATOM 0 HA3 GLY A 65 -26.074 -10.447 -44.810 1.00 34.02 H new ATOM 690 N PRO A 66 -26.389 -12.398 -46.692 1.00 53.22 N ATOM 691 CA PRO A 66 -26.010 -13.440 -47.651 1.00 13.10 C ATOM 692 C PRO A 66 -24.499 -13.550 -47.820 1.00 22.22 C ATOM 693 O PRO A 66 -23.736 -13.185 -46.925 1.00 34.43 O ATOM 694 CB PRO A 66 -26.662 -12.975 -48.956 1.00 24.11 C ATOM 695 CG PRO A 66 -26.790 -11.498 -48.810 1.00 72.10 C ATOM 696 CD PRO A 66 -27.031 -11.246 -47.347 1.00 54.13 C ATOM 0 HA PRO A 66 -26.332 -14.429 -47.327 1.00 13.10 H new ATOM 0 HB2 PRO A 66 -26.050 -13.236 -49.819 1.00 24.11 H new ATOM 0 HB3 PRO A 66 -27.635 -13.444 -49.102 1.00 24.11 H new ATOM 0 HG2 PRO A 66 -25.886 -10.992 -49.149 1.00 72.10 H new ATOM 0 HG3 PRO A 66 -27.614 -11.116 -49.413 1.00 72.10 H new ATOM 0 HD2 PRO A 66 -26.590 -10.303 -47.024 1.00 54.13 H new ATOM 0 HD3 PRO A 66 -28.095 -11.195 -47.118 1.00 54.13 H new ATOM 704 N ASP A 67 -24.072 -14.055 -48.972 1.00 54.33 N ATOM 705 CA ASP A 67 -22.651 -14.212 -49.259 1.00 51.51 C ATOM 706 C ASP A 67 -21.897 -12.912 -48.994 1.00 63.31 C ATOM 707 O ASP A 67 -21.013 -12.859 -48.139 1.00 33.44 O ATOM 708 CB ASP A 67 -22.447 -14.647 -50.711 1.00 20.31 C ATOM 709 CG ASP A 67 -23.022 -16.022 -50.989 1.00 23.42 C ATOM 710 OD1 ASP A 67 -23.025 -16.437 -52.167 1.00 5.33 O ATOM 711 OD2 ASP A 67 -23.470 -16.684 -50.029 1.00 4.14 O ATOM 0 H ASP A 67 -24.690 -14.363 -49.723 1.00 54.33 H new ATOM 0 HA ASP A 67 -22.255 -14.983 -48.598 1.00 51.51 H new ATOM 0 HB2 ASP A 67 -22.915 -13.920 -51.374 1.00 20.31 H new ATOM 0 HB3 ASP A 67 -21.381 -14.649 -50.941 1.00 20.31 H new ATOM 716 N SER A 68 -22.251 -11.867 -49.735 1.00 2.25 N ATOM 717 CA SER A 68 -21.604 -10.569 -49.583 1.00 41.31 C ATOM 718 C SER A 68 -22.620 -9.497 -49.198 1.00 65.24 C ATOM 719 O SER A 68 -22.351 -8.646 -48.350 1.00 33.31 O ATOM 720 CB SER A 68 -20.895 -10.174 -50.880 1.00 55.23 C ATOM 721 OG SER A 68 -19.662 -10.859 -51.017 1.00 15.31 O ATOM 0 H SER A 68 -22.982 -11.894 -50.446 1.00 2.25 H new ATOM 0 HA SER A 68 -20.867 -10.649 -48.784 1.00 41.31 H new ATOM 0 HB2 SER A 68 -21.536 -10.400 -51.732 1.00 55.23 H new ATOM 0 HB3 SER A 68 -20.720 -9.098 -50.889 1.00 55.23 H new ATOM 0 HG SER A 68 -19.677 -11.398 -51.835 1.00 15.31 H new ATOM 727 N LYS A 69 -23.788 -9.545 -49.829 1.00 70.10 N ATOM 728 CA LYS A 69 -24.847 -8.581 -49.554 1.00 45.31 C ATOM 729 C LYS A 69 -25.368 -8.736 -48.129 1.00 24.40 C ATOM 730 O LYS A 69 -24.934 -9.623 -47.393 1.00 0.22 O ATOM 731 CB LYS A 69 -25.995 -8.755 -50.550 1.00 70.23 C ATOM 732 CG LYS A 69 -25.683 -8.221 -51.937 1.00 54.25 C ATOM 733 CD LYS A 69 -25.785 -9.311 -52.991 1.00 23.22 C ATOM 734 CE LYS A 69 -24.581 -9.302 -53.920 1.00 42.13 C ATOM 735 NZ LYS A 69 -24.982 -9.146 -55.346 1.00 1.31 N1+ ATOM 0 H LYS A 69 -24.026 -10.242 -50.535 1.00 70.10 H new ATOM 0 HA LYS A 69 -24.429 -7.580 -49.662 1.00 45.31 H new ATOM 0 HB2 LYS A 69 -26.243 -9.814 -50.625 1.00 70.23 H new ATOM 0 HB3 LYS A 69 -26.879 -8.247 -50.165 1.00 70.23 H new ATOM 0 HG2 LYS A 69 -26.373 -7.413 -52.180 1.00 54.25 H new ATOM 0 HG3 LYS A 69 -24.679 -7.797 -51.947 1.00 54.25 H new ATOM 0 HD2 LYS A 69 -25.863 -10.283 -52.504 1.00 23.22 H new ATOM 0 HD3 LYS A 69 -26.696 -9.172 -53.573 1.00 23.22 H new ATOM 0 HE2 LYS A 69 -23.912 -8.488 -53.640 1.00 42.13 H new ATOM 0 HE3 LYS A 69 -24.022 -10.230 -53.799 1.00 42.13 H new ATOM 0 HZ1 LYS A 69 -24.133 -9.145 -55.947 1.00 1.31 H new ATOM 0 HZ2 LYS A 69 -25.600 -9.936 -55.621 1.00 1.31 H new ATOM 0 HZ3 LYS A 69 -25.493 -8.248 -55.467 1.00 1.31 H new ATOM 749 N ASP A 70 -26.300 -7.871 -47.747 1.00 52.12 N ATOM 750 CA ASP A 70 -26.882 -7.914 -46.411 1.00 34.12 C ATOM 751 C ASP A 70 -28.405 -7.853 -46.479 1.00 72.13 C ATOM 752 O ASP A 70 -28.971 -7.170 -47.331 1.00 40.43 O ATOM 753 CB ASP A 70 -26.351 -6.758 -45.562 1.00 61.11 C ATOM 754 CG ASP A 70 -24.842 -6.793 -45.415 1.00 74.35 C ATOM 755 OD1 ASP A 70 -24.336 -7.687 -44.704 1.00 42.45 O ATOM 756 OD2 ASP A 70 -24.168 -5.928 -46.012 1.00 73.34 O ATOM 0 H ASP A 70 -26.669 -7.131 -48.344 1.00 52.12 H new ATOM 0 HA ASP A 70 -26.594 -8.857 -45.947 1.00 34.12 H new ATOM 0 HB2 ASP A 70 -26.647 -5.812 -46.015 1.00 61.11 H new ATOM 0 HB3 ASP A 70 -26.810 -6.796 -44.574 1.00 61.11 H new ATOM 761 N ASN A 71 -29.062 -8.574 -45.576 1.00 54.33 N ATOM 762 CA ASN A 71 -30.520 -8.603 -45.535 1.00 41.23 C ATOM 763 C ASN A 71 -31.043 -7.911 -44.280 1.00 43.21 C ATOM 764 O ASN A 71 -32.199 -7.491 -44.225 1.00 53.45 O ATOM 765 CB ASN A 71 -31.023 -10.047 -45.582 1.00 55.24 C ATOM 766 CG ASN A 71 -31.117 -10.580 -46.999 1.00 32.42 C ATOM 767 OD1 ASN A 71 -31.002 -9.828 -47.966 1.00 63.14 O ATOM 768 ND2 ASN A 71 -31.328 -11.885 -47.127 1.00 21.35 N ATOM 0 H ASN A 71 -28.608 -9.146 -44.863 1.00 54.33 H new ATOM 0 HA ASN A 71 -30.894 -8.066 -46.407 1.00 41.23 H new ATOM 0 HB2 ASN A 71 -30.353 -10.681 -45.002 1.00 55.24 H new ATOM 0 HB3 ASN A 71 -32.004 -10.103 -45.110 1.00 55.24 H new ATOM 0 HD21 ASN A 71 -31.401 -12.301 -48.055 1.00 21.35 H new ATOM 0 HD22 ASN A 71 -31.417 -12.471 -46.297 1.00 21.35 H new ATOM 775 N LEU A 72 -30.183 -7.795 -43.274 1.00 34.23 N ATOM 776 CA LEU A 72 -30.557 -7.153 -42.018 1.00 75.32 C ATOM 777 C LEU A 72 -29.635 -5.978 -41.711 1.00 64.23 C ATOM 778 O LEU A 72 -28.584 -5.823 -42.333 1.00 45.41 O ATOM 779 CB LEU A 72 -30.512 -8.165 -40.872 1.00 30.21 C ATOM 780 CG LEU A 72 -31.546 -9.290 -40.928 1.00 72.02 C ATOM 781 CD1 LEU A 72 -31.021 -10.458 -41.749 1.00 40.50 C ATOM 782 CD2 LEU A 72 -31.915 -9.746 -39.524 1.00 71.10 C ATOM 0 H LEU A 72 -29.222 -8.137 -43.303 1.00 34.23 H new ATOM 0 HA LEU A 72 -31.574 -6.775 -42.121 1.00 75.32 H new ATOM 0 HB2 LEU A 72 -29.519 -8.613 -40.848 1.00 30.21 H new ATOM 0 HB3 LEU A 72 -30.641 -7.626 -39.933 1.00 30.21 H new ATOM 0 HG LEU A 72 -32.445 -8.907 -41.412 1.00 72.02 H new ATOM 0 HD11 LEU A 72 -31.771 -11.249 -41.777 1.00 40.50 H new ATOM 0 HD12 LEU A 72 -30.808 -10.123 -42.764 1.00 40.50 H new ATOM 0 HD13 LEU A 72 -30.107 -10.841 -41.294 1.00 40.50 H new ATOM 0 HD21 LEU A 72 -32.652 -10.547 -39.583 1.00 71.10 H new ATOM 0 HD22 LEU A 72 -31.023 -10.110 -39.014 1.00 71.10 H new ATOM 0 HD23 LEU A 72 -32.334 -8.908 -38.968 1.00 71.10 H new ATOM 794 N ASP A 73 -30.034 -5.155 -40.748 1.00 23.43 N ATOM 795 CA ASP A 73 -29.241 -3.996 -40.355 1.00 41.04 C ATOM 796 C ASP A 73 -28.356 -4.323 -39.156 1.00 54.03 C ATOM 797 O ASP A 73 -28.549 -5.338 -38.488 1.00 50.04 O ATOM 798 CB ASP A 73 -30.155 -2.815 -40.024 1.00 22.22 C ATOM 799 CG ASP A 73 -31.080 -3.108 -38.859 1.00 70.42 C ATOM 800 OD1 ASP A 73 -31.913 -4.030 -38.981 1.00 71.35 O ATOM 801 OD2 ASP A 73 -30.972 -2.415 -37.826 1.00 23.32 O ATOM 0 H ASP A 73 -30.902 -5.269 -40.225 1.00 23.43 H new ATOM 0 HA ASP A 73 -28.599 -3.725 -41.193 1.00 41.04 H new ATOM 0 HB2 ASP A 73 -29.546 -1.942 -39.790 1.00 22.22 H new ATOM 0 HB3 ASP A 73 -30.750 -2.562 -40.902 1.00 22.22 H new ATOM 806 N GLY A 74 -27.384 -3.455 -38.890 1.00 35.50 N ATOM 807 CA GLY A 74 -26.484 -3.670 -37.772 1.00 61.55 C ATOM 808 C GLY A 74 -27.037 -3.128 -36.470 1.00 2.34 C ATOM 809 O GLY A 74 -27.614 -2.040 -36.436 1.00 30.44 O ATOM 0 H GLY A 74 -27.204 -2.608 -39.428 1.00 35.50 H new ATOM 0 HA2 GLY A 74 -26.291 -4.737 -37.665 1.00 61.55 H new ATOM 0 HA3 GLY A 74 -25.527 -3.193 -37.983 1.00 61.55 H new ATOM 813 N THR A 75 -26.862 -3.887 -35.392 1.00 74.14 N ATOM 814 CA THR A 75 -27.351 -3.478 -34.082 1.00 5.14 C ATOM 815 C THR A 75 -26.304 -3.729 -33.002 1.00 42.21 C ATOM 816 O THR A 75 -25.458 -4.614 -33.136 1.00 54.05 O ATOM 817 CB THR A 75 -28.646 -4.222 -33.707 1.00 52.01 C ATOM 818 OG1 THR A 75 -29.333 -4.636 -34.893 1.00 74.41 O ATOM 819 CG2 THR A 75 -29.557 -3.336 -32.871 1.00 2.32 C ATOM 0 H THR A 75 -26.385 -4.789 -35.401 1.00 74.14 H new ATOM 0 HA THR A 75 -27.559 -2.410 -34.142 1.00 5.14 H new ATOM 0 HB THR A 75 -28.378 -5.099 -33.117 1.00 52.01 H new ATOM 0 HG1 THR A 75 -30.155 -5.110 -34.647 1.00 74.41 H new ATOM 0 HG21 THR A 75 -30.465 -3.883 -32.618 1.00 2.32 H new ATOM 0 HG22 THR A 75 -29.042 -3.046 -31.955 1.00 2.32 H new ATOM 0 HG23 THR A 75 -29.818 -2.443 -33.439 1.00 2.32 H new ATOM 827 N CYS A 76 -26.366 -2.945 -31.931 1.00 22.11 N ATOM 828 CA CYS A 76 -25.423 -3.082 -30.827 1.00 34.00 C ATOM 829 C CYS A 76 -26.156 -3.360 -29.518 1.00 11.24 C ATOM 830 O CYS A 76 -27.230 -2.813 -29.267 1.00 11.43 O ATOM 831 CB CYS A 76 -24.577 -1.815 -30.691 1.00 42.15 C ATOM 832 SG CYS A 76 -22.780 -2.113 -30.734 1.00 71.00 S ATOM 0 H CYS A 76 -27.060 -2.208 -31.804 1.00 22.11 H new ATOM 0 HA CYS A 76 -24.768 -3.926 -31.044 1.00 34.00 H new ATOM 0 HB2 CYS A 76 -24.840 -1.127 -31.495 1.00 42.15 H new ATOM 0 HB3 CYS A 76 -24.830 -1.321 -29.753 1.00 42.15 H new ATOM 837 N TYR A 77 -25.568 -4.213 -28.687 1.00 22.13 N ATOM 838 CA TYR A 77 -26.165 -4.566 -27.404 1.00 41.41 C ATOM 839 C TYR A 77 -25.132 -4.491 -26.284 1.00 13.25 C ATOM 840 O TYR A 77 -24.023 -5.012 -26.409 1.00 53.11 O ATOM 841 CB TYR A 77 -26.765 -5.971 -27.466 1.00 74.04 C ATOM 842 CG TYR A 77 -27.548 -6.240 -28.732 1.00 11.51 C ATOM 843 CD1 TYR A 77 -26.908 -6.658 -29.892 1.00 51.21 C ATOM 844 CD2 TYR A 77 -28.927 -6.074 -28.768 1.00 31.12 C ATOM 845 CE1 TYR A 77 -27.619 -6.904 -31.051 1.00 42.30 C ATOM 846 CE2 TYR A 77 -29.646 -6.319 -29.922 1.00 30.14 C ATOM 847 CZ TYR A 77 -28.988 -6.733 -31.061 1.00 25.44 C ATOM 848 OH TYR A 77 -29.700 -6.977 -32.212 1.00 60.14 O ATOM 0 H TYR A 77 -24.678 -4.673 -28.879 1.00 22.13 H new ATOM 0 HA TYR A 77 -26.958 -3.849 -27.191 1.00 41.41 H new ATOM 0 HB2 TYR A 77 -25.962 -6.704 -27.383 1.00 74.04 H new ATOM 0 HB3 TYR A 77 -27.419 -6.116 -26.606 1.00 74.04 H new ATOM 0 HD1 TYR A 77 -25.836 -6.793 -29.888 1.00 51.21 H new ATOM 0 HD2 TYR A 77 -29.446 -5.748 -27.879 1.00 31.12 H new ATOM 0 HE1 TYR A 77 -27.106 -7.228 -31.944 1.00 42.30 H new ATOM 0 HE2 TYR A 77 -30.718 -6.187 -29.932 1.00 30.14 H new ATOM 0 HH TYR A 77 -30.652 -6.810 -32.049 1.00 60.14 H new