USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=6 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 Single : A 37 ASN : amide:sc= -0.408 X(o=-0.41,f=-0.045) USER MOD Single : A 39 THR OG1 : rot 134:sc= 0.918 USER MOD Single : A 43 THR OG1 : rot 150:sc= -0.751 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 X(o=0,f=-0.13) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 SER OG : rot -1:sc= 0.98 USER MOD Single : A 69 LYS NZ :NH3+ -164:sc= -1.19 (180deg=-1.48) USER MOD Single : A 71 ASN : amide:sc= -0.301 X(o=-0.3,f=-0.58) USER MOD Single : A 75 THR OG1 : rot 180:sc= 0.0488 USER MOD Single : A 77 TYR OH : rot 180:sc= -0.977 USER MOD ----------------------------------------------------------------- ATOM 232 N CYS A 35 -17.867 -1.134 -24.809 1.00 3.55 N ATOM 233 CA CYS A 35 -17.217 -0.355 -25.856 1.00 25.12 C ATOM 234 C CYS A 35 -18.181 0.665 -26.454 1.00 12.03 C ATOM 235 O CYS A 35 -19.346 0.737 -26.063 1.00 22.35 O ATOM 236 CB CYS A 35 -16.689 -1.280 -26.955 1.00 12.33 C ATOM 237 SG CYS A 35 -17.973 -1.884 -28.097 1.00 61.41 S ATOM 0 HA CYS A 35 -16.380 0.182 -25.409 1.00 25.12 H new ATOM 0 HB2 CYS A 35 -15.929 -0.749 -27.528 1.00 12.33 H new ATOM 0 HB3 CYS A 35 -16.199 -2.136 -26.491 1.00 12.33 H new ATOM 242 N ALA A 36 -17.687 1.452 -27.404 1.00 74.21 N ATOM 243 CA ALA A 36 -18.505 2.466 -28.058 1.00 33.13 C ATOM 244 C ALA A 36 -19.767 1.852 -28.655 1.00 11.41 C ATOM 245 O ALA A 36 -19.755 0.713 -29.119 1.00 1.04 O ATOM 246 CB ALA A 36 -17.701 3.178 -29.135 1.00 54.34 C ATOM 0 H ALA A 36 -16.724 1.407 -27.738 1.00 74.21 H new ATOM 0 HA ALA A 36 -18.808 3.194 -27.306 1.00 33.13 H new ATOM 0 HB1 ALA A 36 -18.324 3.932 -29.615 1.00 54.34 H new ATOM 0 HB2 ALA A 36 -16.833 3.658 -28.683 1.00 54.34 H new ATOM 0 HB3 ALA A 36 -17.369 2.454 -29.879 1.00 54.34 H new ATOM 252 N ASN A 37 -20.855 2.616 -28.639 1.00 71.43 N ATOM 253 CA ASN A 37 -22.126 2.146 -29.179 1.00 31.34 C ATOM 254 C ASN A 37 -22.296 2.583 -30.630 1.00 53.51 C ATOM 255 O ASN A 37 -23.389 2.500 -31.191 1.00 40.11 O ATOM 256 CB ASN A 37 -23.288 2.674 -28.335 1.00 53.12 C ATOM 257 CG ASN A 37 -24.249 1.576 -27.923 1.00 35.11 C ATOM 258 OD1 ASN A 37 -24.748 1.563 -26.798 1.00 33.45 O ATOM 259 ND2 ASN A 37 -24.513 0.648 -28.835 1.00 75.32 N ATOM 0 H ASN A 37 -20.882 3.562 -28.258 1.00 71.43 H new ATOM 0 HA ASN A 37 -22.126 1.057 -29.145 1.00 31.34 H new ATOM 0 HB2 ASN A 37 -22.894 3.161 -27.443 1.00 53.12 H new ATOM 0 HB3 ASN A 37 -23.829 3.433 -28.900 1.00 53.12 H new ATOM 0 HD21 ASN A 37 -25.153 -0.116 -28.615 1.00 75.32 H new ATOM 0 HD22 ASN A 37 -24.076 0.699 -29.755 1.00 75.32 H new ATOM 266 N VAL A 38 -21.207 3.050 -31.233 1.00 74.24 N ATOM 267 CA VAL A 38 -21.235 3.499 -32.620 1.00 41.22 C ATOM 268 C VAL A 38 -21.928 2.478 -33.515 1.00 51.01 C ATOM 269 O VAL A 38 -21.530 1.314 -33.573 1.00 42.11 O ATOM 270 CB VAL A 38 -19.814 3.754 -33.156 1.00 5.01 C ATOM 271 CG1 VAL A 38 -19.147 4.884 -32.386 1.00 31.11 C ATOM 272 CG2 VAL A 38 -18.981 2.483 -33.081 1.00 42.24 C ATOM 0 H VAL A 38 -20.295 3.127 -30.783 1.00 74.24 H new ATOM 0 HA VAL A 38 -21.796 4.434 -32.638 1.00 41.22 H new ATOM 0 HB VAL A 38 -19.887 4.053 -34.202 1.00 5.01 H new ATOM 0 HG11 VAL A 38 -18.144 5.050 -32.779 1.00 31.11 H new ATOM 0 HG12 VAL A 38 -19.735 5.795 -32.496 1.00 31.11 H new ATOM 0 HG13 VAL A 38 -19.084 4.618 -31.331 1.00 31.11 H new ATOM 0 HG21 VAL A 38 -17.980 2.681 -33.464 1.00 42.24 H new ATOM 0 HG22 VAL A 38 -18.914 2.152 -32.045 1.00 42.24 H new ATOM 0 HG23 VAL A 38 -19.451 1.704 -33.681 1.00 42.24 H new ATOM 282 N THR A 39 -22.969 2.921 -34.214 1.00 1.24 N ATOM 283 CA THR A 39 -23.719 2.046 -35.106 1.00 2.31 C ATOM 284 C THR A 39 -23.256 2.206 -36.550 1.00 22.25 C ATOM 285 O THR A 39 -22.855 3.293 -36.967 1.00 74.24 O ATOM 286 CB THR A 39 -25.231 2.329 -35.030 1.00 31.14 C ATOM 287 OG1 THR A 39 -25.533 3.561 -35.693 1.00 53.25 O ATOM 288 CG2 THR A 39 -25.696 2.399 -33.583 1.00 12.01 C ATOM 0 H THR A 39 -23.312 3.881 -34.179 1.00 1.24 H new ATOM 0 HA THR A 39 -23.531 1.024 -34.778 1.00 2.31 H new ATOM 0 HB THR A 39 -25.756 1.512 -35.525 1.00 31.14 H new ATOM 0 HG1 THR A 39 -26.311 3.437 -36.276 1.00 53.25 H new ATOM 0 HG21 THR A 39 -26.767 2.600 -33.554 1.00 12.01 H new ATOM 0 HG22 THR A 39 -25.491 1.449 -33.089 1.00 12.01 H new ATOM 0 HG23 THR A 39 -25.163 3.198 -33.068 1.00 12.01 H new ATOM 296 N CYS A 40 -23.313 1.116 -37.308 1.00 54.52 N ATOM 297 CA CYS A 40 -22.900 1.135 -38.706 1.00 72.12 C ATOM 298 C CYS A 40 -24.075 0.811 -39.625 1.00 2.11 C ATOM 299 O CYS A 40 -25.113 0.325 -39.175 1.00 3.52 O ATOM 300 CB CYS A 40 -21.766 0.134 -38.938 1.00 13.11 C ATOM 301 SG CYS A 40 -21.028 -0.521 -37.407 1.00 13.24 S ATOM 0 H CYS A 40 -23.641 0.209 -36.977 1.00 54.52 H new ATOM 0 HA CYS A 40 -22.544 2.138 -38.940 1.00 72.12 H new ATOM 0 HB2 CYS A 40 -22.146 -0.698 -39.531 1.00 13.11 H new ATOM 0 HB3 CYS A 40 -20.986 0.615 -39.528 1.00 13.11 H new ATOM 306 N ARG A 41 -23.903 1.083 -40.914 1.00 42.43 N ATOM 307 CA ARG A 41 -24.948 0.822 -41.896 1.00 52.24 C ATOM 308 C ARG A 41 -24.436 -0.092 -43.006 1.00 10.14 C ATOM 309 O ARG A 41 -23.448 0.217 -43.672 1.00 1.53 O ATOM 310 CB ARG A 41 -25.454 2.136 -42.496 1.00 20.40 C ATOM 311 CG ARG A 41 -24.451 3.274 -42.402 1.00 33.01 C ATOM 312 CD ARG A 41 -23.252 3.036 -43.306 1.00 51.32 C ATOM 313 NE ARG A 41 -22.665 4.288 -43.778 1.00 35.23 N ATOM 314 CZ ARG A 41 -21.556 4.351 -44.505 1.00 4.31 C ATOM 315 NH1 ARG A 41 -20.916 3.240 -44.842 1.00 41.15 N1+ ATOM 316 NH2 ARG A 41 -21.084 5.528 -44.896 1.00 42.14 N ATOM 0 H ARG A 41 -23.050 1.484 -41.303 1.00 42.43 H new ATOM 0 HA ARG A 41 -25.772 0.321 -41.387 1.00 52.24 H new ATOM 0 HB2 ARG A 41 -25.709 1.973 -43.543 1.00 20.40 H new ATOM 0 HB3 ARG A 41 -26.372 2.429 -41.986 1.00 20.40 H new ATOM 0 HG2 ARG A 41 -24.935 4.211 -42.677 1.00 33.01 H new ATOM 0 HG3 ARG A 41 -24.115 3.380 -41.371 1.00 33.01 H new ATOM 0 HD2 ARG A 41 -22.498 2.463 -42.765 1.00 51.32 H new ATOM 0 HD3 ARG A 41 -23.557 2.433 -44.162 1.00 51.32 H new ATOM 0 HE ARG A 41 -23.133 5.161 -43.536 1.00 35.23 H new ATOM 0 HH11 ARG A 41 -21.275 2.334 -44.543 1.00 41.15 H new ATOM 0 HH12 ARG A 41 -20.064 3.292 -45.401 1.00 41.15 H new ATOM 0 HH21 ARG A 41 -21.573 6.385 -44.638 1.00 42.14 H new ATOM 0 HH22 ARG A 41 -20.232 5.576 -45.455 1.00 42.14 H new ATOM 330 N ARG A 42 -25.114 -1.218 -43.197 1.00 75.55 N ATOM 331 CA ARG A 42 -24.727 -2.178 -44.224 1.00 71.13 C ATOM 332 C ARG A 42 -25.957 -2.791 -44.888 1.00 12.32 C ATOM 333 O ARG A 42 -26.810 -3.377 -44.220 1.00 1.22 O ATOM 334 CB ARG A 42 -23.858 -3.282 -43.619 1.00 70.00 C ATOM 335 CG ARG A 42 -22.373 -3.104 -43.887 1.00 44.33 C ATOM 336 CD ARG A 42 -21.907 -3.976 -45.043 1.00 4.14 C ATOM 337 NE ARG A 42 -21.789 -3.220 -46.286 1.00 51.35 N ATOM 338 CZ ARG A 42 -20.876 -2.276 -46.490 1.00 33.33 C ATOM 339 NH1 ARG A 42 -20.006 -1.975 -45.536 1.00 63.21 N1+ ATOM 340 NH2 ARG A 42 -20.833 -1.632 -47.649 1.00 23.21 N ATOM 0 H ARG A 42 -25.934 -1.488 -42.654 1.00 75.55 H new ATOM 0 HA ARG A 42 -24.152 -1.647 -44.983 1.00 71.13 H new ATOM 0 HB2 ARG A 42 -24.023 -3.313 -42.542 1.00 70.00 H new ATOM 0 HB3 ARG A 42 -24.178 -4.244 -44.019 1.00 70.00 H new ATOM 0 HG2 ARG A 42 -22.166 -2.058 -44.112 1.00 44.33 H new ATOM 0 HG3 ARG A 42 -21.808 -3.355 -42.990 1.00 44.33 H new ATOM 0 HD2 ARG A 42 -20.943 -4.420 -44.796 1.00 4.14 H new ATOM 0 HD3 ARG A 42 -22.610 -4.797 -45.184 1.00 4.14 H new ATOM 0 HE ARG A 42 -22.444 -3.428 -47.040 1.00 51.35 H new ATOM 0 HH11 ARG A 42 -20.037 -2.468 -44.644 1.00 63.21 H new ATOM 0 HH12 ARG A 42 -19.306 -1.250 -45.694 1.00 63.21 H new ATOM 0 HH21 ARG A 42 -21.501 -1.861 -48.385 1.00 23.21 H new ATOM 0 HH22 ARG A 42 -20.132 -0.908 -47.804 1.00 23.21 H new ATOM 354 N THR A 43 -26.043 -2.651 -46.207 1.00 53.41 N ATOM 355 CA THR A 43 -27.169 -3.188 -46.961 1.00 21.02 C ATOM 356 C THR A 43 -26.702 -3.832 -48.262 1.00 14.44 C ATOM 357 O THR A 43 -25.742 -3.376 -48.882 1.00 40.42 O ATOM 358 CB THR A 43 -28.202 -2.093 -47.285 1.00 51.40 C ATOM 359 OG1 THR A 43 -28.394 -1.247 -46.145 1.00 71.42 O ATOM 360 CG2 THR A 43 -29.531 -2.707 -47.697 1.00 34.25 C ATOM 0 H THR A 43 -25.346 -2.170 -46.775 1.00 53.41 H new ATOM 0 HA THR A 43 -27.638 -3.944 -46.332 1.00 21.02 H new ATOM 0 HB THR A 43 -27.821 -1.500 -48.116 1.00 51.40 H new ATOM 0 HG1 THR A 43 -28.629 -0.344 -46.444 1.00 71.42 H new ATOM 0 HG21 THR A 43 -30.244 -1.914 -47.921 1.00 34.25 H new ATOM 0 HG22 THR A 43 -29.387 -3.326 -48.583 1.00 34.25 H new ATOM 0 HG23 THR A 43 -29.916 -3.322 -46.883 1.00 34.25 H new ATOM 368 N VAL A 44 -27.389 -4.894 -48.670 1.00 61.12 N ATOM 369 CA VAL A 44 -27.046 -5.600 -49.899 1.00 43.31 C ATOM 370 C VAL A 44 -28.253 -6.339 -50.464 1.00 54.20 C ATOM 371 O VAL A 44 -28.806 -7.230 -49.819 1.00 14.20 O ATOM 372 CB VAL A 44 -25.903 -6.607 -49.668 1.00 14.41 C ATOM 373 CG1 VAL A 44 -26.266 -7.580 -48.557 1.00 75.53 C ATOM 374 CG2 VAL A 44 -25.580 -7.350 -50.955 1.00 50.22 C ATOM 0 H VAL A 44 -28.186 -5.284 -48.168 1.00 61.12 H new ATOM 0 HA VAL A 44 -26.717 -4.847 -50.615 1.00 43.31 H new ATOM 0 HB VAL A 44 -25.014 -6.057 -49.360 1.00 14.41 H new ATOM 0 HG11 VAL A 44 -25.447 -8.284 -48.408 1.00 75.53 H new ATOM 0 HG12 VAL A 44 -26.443 -7.028 -47.634 1.00 75.53 H new ATOM 0 HG13 VAL A 44 -27.168 -8.126 -48.832 1.00 75.53 H new ATOM 0 HG21 VAL A 44 -24.771 -8.057 -50.774 1.00 50.22 H new ATOM 0 HG22 VAL A 44 -26.464 -7.890 -51.295 1.00 50.22 H new ATOM 0 HG23 VAL A 44 -25.274 -6.636 -51.720 1.00 50.22 H new ATOM 384 N ASP A 45 -28.658 -5.963 -51.673 1.00 25.55 N ATOM 385 CA ASP A 45 -29.800 -6.592 -52.326 1.00 44.13 C ATOM 386 C ASP A 45 -29.439 -7.037 -53.740 1.00 71.50 C ATOM 387 O ASP A 45 -28.582 -6.440 -54.390 1.00 20.43 O ATOM 388 CB ASP A 45 -30.985 -5.626 -52.369 1.00 62.13 C ATOM 389 CG ASP A 45 -30.936 -4.703 -53.571 1.00 2.44 C ATOM 390 OD1 ASP A 45 -29.951 -3.945 -53.697 1.00 62.14 O ATOM 391 OD2 ASP A 45 -31.882 -4.738 -54.385 1.00 10.05 O ATOM 0 H ASP A 45 -28.212 -5.226 -52.220 1.00 25.55 H new ATOM 0 HA ASP A 45 -30.080 -7.472 -51.747 1.00 44.13 H new ATOM 0 HB2 ASP A 45 -31.914 -6.196 -52.390 1.00 62.13 H new ATOM 0 HB3 ASP A 45 -30.997 -5.030 -51.457 1.00 62.13 H new ATOM 396 N ASN A 46 -30.099 -8.091 -54.209 1.00 71.42 N ATOM 397 CA ASN A 46 -29.847 -8.618 -55.546 1.00 22.35 C ATOM 398 C ASN A 46 -28.349 -8.756 -55.802 1.00 52.44 C ATOM 399 O ASN A 46 -27.895 -8.674 -56.944 1.00 22.24 O ATOM 400 CB ASN A 46 -30.476 -7.708 -56.602 1.00 45.14 C ATOM 401 CG ASN A 46 -31.349 -8.472 -57.578 1.00 61.44 C ATOM 402 OD1 ASN A 46 -30.873 -9.349 -58.300 1.00 23.25 O ATOM 403 ND2 ASN A 46 -32.635 -8.142 -57.605 1.00 61.23 N ATOM 0 H ASN A 46 -30.812 -8.597 -53.684 1.00 71.42 H new ATOM 0 HA ASN A 46 -30.301 -9.607 -55.612 1.00 22.35 H new ATOM 0 HB2 ASN A 46 -31.073 -6.941 -56.108 1.00 45.14 H new ATOM 0 HB3 ASN A 46 -29.687 -7.193 -57.150 1.00 45.14 H new ATOM 0 HD21 ASN A 46 -33.271 -8.622 -58.242 1.00 61.23 H new ATOM 0 HD22 ASN A 46 -32.986 -7.409 -56.989 1.00 61.23 H new ATOM 410 N ARG A 47 -27.588 -8.965 -54.733 1.00 41.14 N ATOM 411 CA ARG A 47 -26.142 -9.113 -54.843 1.00 24.14 C ATOM 412 C ARG A 47 -25.719 -10.551 -54.557 1.00 74.43 C ATOM 413 O ARG A 47 -24.773 -11.061 -55.155 1.00 62.42 O ATOM 414 CB ARG A 47 -25.436 -8.162 -53.875 1.00 4.40 C ATOM 415 CG ARG A 47 -24.377 -7.295 -54.537 1.00 10.40 C ATOM 416 CD ARG A 47 -22.974 -7.731 -54.144 1.00 12.41 C ATOM 417 NE ARG A 47 -22.680 -7.433 -52.745 1.00 13.53 N ATOM 418 CZ ARG A 47 -21.489 -7.620 -52.188 1.00 30.41 C ATOM 419 NH1 ARG A 47 -20.486 -8.103 -52.908 1.00 4.21 N1+ ATOM 420 NH2 ARG A 47 -21.299 -7.325 -50.908 1.00 75.02 N ATOM 0 H ARG A 47 -27.948 -9.036 -53.781 1.00 41.14 H new ATOM 0 HA ARG A 47 -25.853 -8.863 -55.864 1.00 24.14 H new ATOM 0 HB2 ARG A 47 -26.179 -7.518 -53.405 1.00 4.40 H new ATOM 0 HB3 ARG A 47 -24.971 -8.745 -53.080 1.00 4.40 H new ATOM 0 HG2 ARG A 47 -24.486 -7.349 -55.620 1.00 10.40 H new ATOM 0 HG3 ARG A 47 -24.528 -6.254 -54.253 1.00 10.40 H new ATOM 0 HD2 ARG A 47 -22.865 -8.802 -54.317 1.00 12.41 H new ATOM 0 HD3 ARG A 47 -22.246 -7.229 -54.782 1.00 12.41 H new ATOM 0 HE ARG A 47 -23.431 -7.061 -52.164 1.00 13.53 H new ATOM 0 HH11 ARG A 47 -20.628 -8.332 -53.892 1.00 4.21 H new ATOM 0 HH12 ARG A 47 -19.572 -8.246 -52.478 1.00 4.21 H new ATOM 0 HH21 ARG A 47 -22.068 -6.954 -50.350 1.00 75.02 H new ATOM 0 HH22 ARG A 47 -20.384 -7.469 -50.482 1.00 75.02 H new ATOM 434 N GLY A 48 -26.429 -11.200 -53.639 1.00 22.04 N ATOM 435 CA GLY A 48 -26.112 -12.573 -53.290 1.00 11.44 C ATOM 436 C GLY A 48 -24.837 -12.685 -52.477 1.00 54.10 C ATOM 437 O GLY A 48 -24.434 -13.781 -52.089 1.00 21.43 O ATOM 0 H GLY A 48 -27.218 -10.800 -53.131 1.00 22.04 H new ATOM 0 HA2 GLY A 48 -26.939 -13.001 -52.724 1.00 11.44 H new ATOM 0 HA3 GLY A 48 -26.011 -13.162 -54.201 1.00 11.44 H new ATOM 441 N LYS A 49 -24.200 -11.548 -52.220 1.00 24.12 N ATOM 442 CA LYS A 49 -22.962 -11.522 -51.449 1.00 14.14 C ATOM 443 C LYS A 49 -23.180 -10.856 -50.094 1.00 2.33 C ATOM 444 O LYS A 49 -23.796 -9.794 -50.006 1.00 13.34 O ATOM 445 CB LYS A 49 -21.870 -10.782 -52.223 1.00 41.44 C ATOM 446 CG LYS A 49 -20.868 -11.705 -52.895 1.00 32.14 C ATOM 447 CD LYS A 49 -21.411 -12.262 -54.200 1.00 42.22 C ATOM 448 CE LYS A 49 -20.619 -13.477 -54.660 1.00 14.23 C ATOM 449 NZ LYS A 49 -21.209 -14.094 -55.880 1.00 50.42 N1+ ATOM 0 H LYS A 49 -24.520 -10.632 -52.534 1.00 24.12 H new ATOM 0 HA LYS A 49 -22.645 -12.552 -51.282 1.00 14.14 H new ATOM 0 HB2 LYS A 49 -22.337 -10.153 -52.981 1.00 41.44 H new ATOM 0 HB3 LYS A 49 -21.339 -10.118 -51.541 1.00 41.44 H new ATOM 0 HG2 LYS A 49 -19.943 -11.161 -53.087 1.00 32.14 H new ATOM 0 HG3 LYS A 49 -20.621 -12.527 -52.223 1.00 32.14 H new ATOM 0 HD2 LYS A 49 -22.458 -12.536 -54.072 1.00 42.22 H new ATOM 0 HD3 LYS A 49 -21.375 -11.490 -54.969 1.00 42.22 H new ATOM 0 HE2 LYS A 49 -19.589 -13.184 -54.863 1.00 14.23 H new ATOM 0 HE3 LYS A 49 -20.588 -14.215 -53.858 1.00 14.23 H new ATOM 0 HZ1 LYS A 49 -20.641 -14.918 -56.162 1.00 50.42 H new ATOM 0 HZ2 LYS A 49 -22.183 -14.397 -55.679 1.00 50.42 H new ATOM 0 HZ3 LYS A 49 -21.215 -13.398 -56.653 1.00 50.42 H new ATOM 463 N ARG A 50 -22.669 -11.485 -49.041 1.00 24.41 N ATOM 464 CA ARG A 50 -22.807 -10.953 -47.691 1.00 10.12 C ATOM 465 C ARG A 50 -21.547 -10.201 -47.271 1.00 72.30 C ATOM 466 O ARG A 50 -20.446 -10.753 -47.291 1.00 75.31 O ATOM 467 CB ARG A 50 -23.093 -12.083 -46.701 1.00 31.43 C ATOM 468 CG ARG A 50 -22.993 -11.658 -45.245 1.00 13.21 C ATOM 469 CD ARG A 50 -23.998 -12.399 -44.378 1.00 33.55 C ATOM 470 NE ARG A 50 -25.376 -12.059 -44.723 1.00 62.21 N ATOM 471 CZ ARG A 50 -26.165 -12.841 -45.451 1.00 35.11 C ATOM 472 NH1 ARG A 50 -25.716 -14.002 -45.907 1.00 72.11 N1+ ATOM 473 NH2 ARG A 50 -27.408 -12.462 -45.723 1.00 64.24 N ATOM 0 H ARG A 50 -22.155 -12.364 -49.097 1.00 24.41 H new ATOM 0 HA ARG A 50 -23.644 -10.255 -47.687 1.00 10.12 H new ATOM 0 HB2 ARG A 50 -24.093 -12.474 -46.888 1.00 31.43 H new ATOM 0 HB3 ARG A 50 -22.393 -12.898 -46.881 1.00 31.43 H new ATOM 0 HG2 ARG A 50 -21.984 -11.848 -44.878 1.00 13.21 H new ATOM 0 HG3 ARG A 50 -23.164 -10.584 -45.166 1.00 13.21 H new ATOM 0 HD2 ARG A 50 -23.851 -13.473 -44.490 1.00 33.55 H new ATOM 0 HD3 ARG A 50 -23.818 -12.161 -43.330 1.00 33.55 H new ATOM 0 HE ARG A 50 -25.753 -11.173 -44.387 1.00 62.21 H new ATOM 0 HH11 ARG A 50 -24.762 -14.297 -45.699 1.00 72.11 H new ATOM 0 HH12 ARG A 50 -26.325 -14.600 -46.466 1.00 72.11 H new ATOM 0 HH21 ARG A 50 -27.757 -11.570 -45.373 1.00 64.24 H new ATOM 0 HH22 ARG A 50 -28.014 -13.063 -46.282 1.00 64.24 H new ATOM 487 N HIS A 51 -21.716 -8.939 -46.891 1.00 53.45 N ATOM 488 CA HIS A 51 -20.593 -8.111 -46.467 1.00 1.03 C ATOM 489 C HIS A 51 -20.835 -7.541 -45.072 1.00 64.13 C ATOM 490 O HIS A 51 -21.829 -6.855 -44.836 1.00 13.22 O ATOM 491 CB HIS A 51 -20.365 -6.974 -47.463 1.00 2.43 C ATOM 492 CG HIS A 51 -18.948 -6.866 -47.935 1.00 65.21 C ATOM 493 ND1 HIS A 51 -18.395 -7.728 -48.859 1.00 41.42 N ATOM 494 CD2 HIS A 51 -17.969 -5.991 -47.607 1.00 1.41 C ATOM 495 CE1 HIS A 51 -17.137 -7.388 -49.078 1.00 12.42 C ATOM 496 NE2 HIS A 51 -16.854 -6.336 -48.330 1.00 70.04 N ATOM 0 H HIS A 51 -22.620 -8.467 -46.868 1.00 53.45 H new ATOM 0 HA HIS A 51 -19.702 -8.739 -46.435 1.00 1.03 H new ATOM 0 HB2 HIS A 51 -21.016 -7.121 -48.325 1.00 2.43 H new ATOM 0 HB3 HIS A 51 -20.658 -6.032 -46.999 1.00 2.43 H new ATOM 0 HD2 HIS A 51 -18.050 -5.173 -46.906 1.00 1.41 H new ATOM 0 HE1 HIS A 51 -16.456 -7.885 -49.753 1.00 12.42 H new ATOM 0 HE2 HIS A 51 -15.954 -5.858 -48.295 1.00 70.04 H new ATOM 504 N ILE A 52 -19.920 -7.831 -44.153 1.00 44.43 N ATOM 505 CA ILE A 52 -20.034 -7.347 -42.783 1.00 41.52 C ATOM 506 C ILE A 52 -18.931 -6.345 -42.460 1.00 44.33 C ATOM 507 O ILE A 52 -17.784 -6.514 -42.874 1.00 64.04 O ATOM 508 CB ILE A 52 -19.973 -8.505 -41.770 1.00 2.20 C ATOM 509 CG1 ILE A 52 -20.938 -9.620 -42.178 1.00 13.52 C ATOM 510 CG2 ILE A 52 -20.296 -8.002 -40.371 1.00 31.21 C ATOM 511 CD1 ILE A 52 -20.732 -10.908 -41.412 1.00 11.40 C ATOM 0 H ILE A 52 -19.092 -8.399 -44.332 1.00 44.43 H new ATOM 0 HA ILE A 52 -21.003 -6.855 -42.702 1.00 41.52 H new ATOM 0 HB ILE A 52 -18.961 -8.911 -41.764 1.00 2.20 H new ATOM 0 HG12 ILE A 52 -21.962 -9.277 -42.027 1.00 13.52 H new ATOM 0 HG13 ILE A 52 -20.822 -9.818 -43.244 1.00 13.52 H new ATOM 0 HG21 ILE A 52 -20.249 -8.832 -39.666 1.00 31.21 H new ATOM 0 HG22 ILE A 52 -19.573 -7.239 -40.083 1.00 31.21 H new ATOM 0 HG23 ILE A 52 -21.298 -7.574 -40.361 1.00 31.21 H new ATOM 0 HD11 ILE A 52 -21.450 -11.653 -41.753 1.00 11.40 H new ATOM 0 HD12 ILE A 52 -19.720 -11.275 -41.583 1.00 11.40 H new ATOM 0 HD13 ILE A 52 -20.877 -10.725 -40.347 1.00 11.40 H new ATOM 523 N ASP A 53 -19.285 -5.302 -41.717 1.00 62.21 N ATOM 524 CA ASP A 53 -18.324 -4.274 -41.335 1.00 50.33 C ATOM 525 C ASP A 53 -17.973 -4.380 -39.854 1.00 74.45 C ATOM 526 O ASP A 53 -18.802 -4.779 -39.037 1.00 50.40 O ATOM 527 CB ASP A 53 -18.884 -2.884 -41.640 1.00 54.35 C ATOM 528 CG ASP A 53 -19.772 -2.360 -40.528 1.00 71.35 C ATOM 529 OD1 ASP A 53 -19.442 -1.301 -39.955 1.00 71.42 O ATOM 530 OD2 ASP A 53 -20.796 -3.010 -40.231 1.00 34.21 O ATOM 0 H ASP A 53 -20.230 -5.146 -41.367 1.00 62.21 H new ATOM 0 HA ASP A 53 -17.415 -4.428 -41.917 1.00 50.33 H new ATOM 0 HB2 ASP A 53 -18.059 -2.190 -41.799 1.00 54.35 H new ATOM 0 HB3 ASP A 53 -19.453 -2.921 -42.569 1.00 54.35 H new ATOM 535 N GLY A 54 -16.738 -4.023 -39.517 1.00 11.45 N ATOM 536 CA GLY A 54 -16.299 -4.087 -38.135 1.00 11.42 C ATOM 537 C GLY A 54 -16.044 -2.714 -37.543 1.00 70.43 C ATOM 538 O GLY A 54 -15.933 -1.727 -38.271 1.00 35.21 O ATOM 0 H GLY A 54 -16.034 -3.691 -40.176 1.00 11.45 H new ATOM 0 HA2 GLY A 54 -17.054 -4.601 -37.541 1.00 11.42 H new ATOM 0 HA3 GLY A 54 -15.387 -4.681 -38.074 1.00 11.42 H new ATOM 542 N CYS A 55 -15.952 -2.650 -36.219 1.00 62.53 N ATOM 543 CA CYS A 55 -15.710 -1.389 -35.529 1.00 75.21 C ATOM 544 C CYS A 55 -14.298 -1.346 -34.953 1.00 31.02 C ATOM 545 O CYS A 55 -13.820 -2.303 -34.342 1.00 53.45 O ATOM 546 CB CYS A 55 -16.736 -1.191 -34.411 1.00 23.42 C ATOM 547 SG CYS A 55 -18.417 -1.748 -34.837 1.00 13.32 S ATOM 0 H CYS A 55 -16.041 -3.457 -35.602 1.00 62.53 H new ATOM 0 HA CYS A 55 -15.812 -0.581 -36.254 1.00 75.21 H new ATOM 0 HB2 CYS A 55 -16.400 -1.729 -33.525 1.00 23.42 H new ATOM 0 HB3 CYS A 55 -16.771 -0.134 -34.148 1.00 23.42 H new ATOM 552 N PRO A 56 -13.613 -0.210 -35.150 1.00 52.21 N ATOM 553 CA PRO A 56 -12.247 -0.014 -34.657 1.00 44.45 C ATOM 554 C PRO A 56 -12.189 0.100 -33.138 1.00 2.20 C ATOM 555 O PRO A 56 -11.176 -0.204 -32.507 1.00 15.34 O ATOM 556 CB PRO A 56 -11.820 1.304 -35.309 1.00 54.40 C ATOM 557 CG PRO A 56 -13.096 2.030 -35.566 1.00 71.43 C ATOM 558 CD PRO A 56 -14.120 0.971 -35.869 1.00 14.22 C ATOM 0 HA PRO A 56 -11.601 -0.856 -34.903 1.00 44.45 H new ATOM 0 HB2 PRO A 56 -11.164 1.876 -34.653 1.00 54.40 H new ATOM 0 HB3 PRO A 56 -11.271 1.129 -36.234 1.00 54.40 H new ATOM 0 HG2 PRO A 56 -13.390 2.621 -34.699 1.00 71.43 H new ATOM 0 HG3 PRO A 56 -12.990 2.721 -36.402 1.00 71.43 H new ATOM 0 HD2 PRO A 56 -15.111 1.259 -35.520 1.00 14.22 H new ATOM 0 HD3 PRO A 56 -14.201 0.785 -36.940 1.00 14.22 H new ATOM 566 N PRO A 57 -13.300 0.548 -32.535 1.00 20.04 N ATOM 567 CA PRO A 57 -13.401 0.711 -31.081 1.00 43.03 C ATOM 568 C PRO A 57 -13.423 -0.626 -30.348 1.00 54.22 C ATOM 569 O PRO A 57 -13.588 -0.674 -29.130 1.00 75.00 O ATOM 570 CB PRO A 57 -14.732 1.444 -30.898 1.00 41.11 C ATOM 571 CG PRO A 57 -15.532 1.083 -32.102 1.00 1.31 C ATOM 572 CD PRO A 57 -14.544 0.929 -33.225 1.00 22.13 C ATOM 0 HA PRO A 57 -12.545 1.246 -30.670 1.00 43.03 H new ATOM 0 HB2 PRO A 57 -15.233 1.132 -29.982 1.00 41.11 H new ATOM 0 HB3 PRO A 57 -14.584 2.522 -30.829 1.00 41.11 H new ATOM 0 HG2 PRO A 57 -16.086 0.158 -31.940 1.00 1.31 H new ATOM 0 HG3 PRO A 57 -16.265 1.857 -32.330 1.00 1.31 H new ATOM 0 HD2 PRO A 57 -14.859 0.165 -33.936 1.00 22.13 H new ATOM 0 HD3 PRO A 57 -14.425 1.856 -33.785 1.00 22.13 H new ATOM 580 N GLY A 58 -13.256 -1.710 -31.099 1.00 30.41 N ATOM 581 CA GLY A 58 -13.260 -3.033 -30.502 1.00 74.44 C ATOM 582 C GLY A 58 -14.632 -3.678 -30.533 1.00 23.55 C ATOM 583 O GLY A 58 -14.843 -4.734 -29.934 1.00 12.52 O ATOM 0 H GLY A 58 -13.118 -1.696 -32.110 1.00 30.41 H new ATOM 0 HA2 GLY A 58 -12.551 -3.669 -31.031 1.00 74.44 H new ATOM 0 HA3 GLY A 58 -12.918 -2.964 -29.470 1.00 74.44 H new ATOM 587 N CYS A 59 -15.567 -3.043 -31.230 1.00 75.20 N ATOM 588 CA CYS A 59 -16.927 -3.560 -31.335 1.00 2.44 C ATOM 589 C CYS A 59 -17.148 -4.239 -32.683 1.00 13.01 C ATOM 590 O CYS A 59 -16.390 -4.027 -33.630 1.00 3.51 O ATOM 591 CB CYS A 59 -17.940 -2.429 -31.148 1.00 51.43 C ATOM 592 SG CYS A 59 -17.558 -1.308 -29.764 1.00 23.22 S ATOM 0 H CYS A 59 -15.409 -2.169 -31.731 1.00 75.20 H new ATOM 0 HA CYS A 59 -17.070 -4.300 -30.548 1.00 2.44 H new ATOM 0 HB2 CYS A 59 -17.993 -1.847 -32.068 1.00 51.43 H new ATOM 0 HB3 CYS A 59 -18.927 -2.863 -30.988 1.00 51.43 H new ATOM 597 N LEU A 60 -18.192 -5.056 -32.763 1.00 35.44 N ATOM 598 CA LEU A 60 -18.515 -5.767 -33.995 1.00 33.42 C ATOM 599 C LEU A 60 -19.948 -5.478 -34.431 1.00 31.41 C ATOM 600 O LEU A 60 -20.845 -5.338 -33.599 1.00 52.22 O ATOM 601 CB LEU A 60 -18.322 -7.273 -33.804 1.00 1.31 C ATOM 602 CG LEU A 60 -17.117 -7.890 -34.515 1.00 75.32 C ATOM 603 CD1 LEU A 60 -16.788 -9.252 -33.923 1.00 2.53 C ATOM 604 CD2 LEU A 60 -17.382 -8.007 -36.009 1.00 54.22 C ATOM 0 H LEU A 60 -18.830 -5.243 -31.989 1.00 35.44 H new ATOM 0 HA LEU A 60 -17.840 -5.416 -34.775 1.00 33.42 H new ATOM 0 HB2 LEU A 60 -18.232 -7.475 -32.737 1.00 1.31 H new ATOM 0 HB3 LEU A 60 -19.222 -7.781 -34.150 1.00 1.31 H new ATOM 0 HG LEU A 60 -16.258 -7.235 -34.368 1.00 75.32 H new ATOM 0 HD11 LEU A 60 -15.928 -9.676 -34.441 1.00 2.53 H new ATOM 0 HD12 LEU A 60 -16.555 -9.142 -32.864 1.00 2.53 H new ATOM 0 HD13 LEU A 60 -17.645 -9.916 -34.039 1.00 2.53 H new ATOM 0 HD21 LEU A 60 -16.514 -8.448 -36.499 1.00 54.22 H new ATOM 0 HD22 LEU A 60 -18.253 -8.640 -36.175 1.00 54.22 H new ATOM 0 HD23 LEU A 60 -17.569 -7.017 -36.424 1.00 54.22 H new ATOM 616 N CYS A 61 -20.157 -5.393 -35.740 1.00 43.04 N ATOM 617 CA CYS A 61 -21.480 -5.123 -36.288 1.00 53.24 C ATOM 618 C CYS A 61 -22.004 -6.327 -37.065 1.00 64.45 C ATOM 619 O CYS A 61 -21.337 -6.835 -37.968 1.00 34.13 O ATOM 620 CB CYS A 61 -21.437 -3.894 -37.199 1.00 72.21 C ATOM 621 SG CYS A 61 -21.143 -2.326 -36.319 1.00 64.52 S ATOM 0 H CYS A 61 -19.426 -5.507 -36.442 1.00 43.04 H new ATOM 0 HA CYS A 61 -22.157 -4.927 -35.456 1.00 53.24 H new ATOM 0 HB2 CYS A 61 -20.652 -4.034 -37.943 1.00 72.21 H new ATOM 0 HB3 CYS A 61 -22.380 -3.823 -37.740 1.00 72.21 H new ATOM 626 N VAL A 62 -23.202 -6.780 -36.709 1.00 5.13 N ATOM 627 CA VAL A 62 -23.816 -7.924 -37.373 1.00 4.54 C ATOM 628 C VAL A 62 -24.681 -7.478 -38.546 1.00 33.22 C ATOM 629 O VAL A 62 -25.386 -6.471 -38.465 1.00 23.01 O ATOM 630 CB VAL A 62 -24.678 -8.744 -36.395 1.00 0.33 C ATOM 631 CG1 VAL A 62 -25.683 -7.847 -35.688 1.00 21.13 C ATOM 632 CG2 VAL A 62 -25.383 -9.875 -37.127 1.00 73.12 C ATOM 0 H VAL A 62 -23.767 -6.372 -35.964 1.00 5.13 H new ATOM 0 HA VAL A 62 -23.004 -8.550 -37.742 1.00 4.54 H new ATOM 0 HB VAL A 62 -24.024 -9.182 -35.641 1.00 0.33 H new ATOM 0 HG11 VAL A 62 -26.283 -8.444 -35.001 1.00 21.13 H new ATOM 0 HG12 VAL A 62 -25.153 -7.075 -35.130 1.00 21.13 H new ATOM 0 HG13 VAL A 62 -26.334 -7.378 -36.426 1.00 21.13 H new ATOM 0 HG21 VAL A 62 -25.988 -10.444 -36.421 1.00 73.12 H new ATOM 0 HG22 VAL A 62 -26.026 -9.461 -37.904 1.00 73.12 H new ATOM 0 HG23 VAL A 62 -24.642 -10.532 -37.582 1.00 73.12 H new ATOM 642 N LEU A 63 -24.625 -8.235 -39.636 1.00 44.12 N ATOM 643 CA LEU A 63 -25.404 -7.919 -40.828 1.00 34.10 C ATOM 644 C LEU A 63 -26.752 -8.633 -40.802 1.00 62.53 C ATOM 645 O LEU A 63 -26.882 -9.716 -40.231 1.00 71.30 O ATOM 646 CB LEU A 63 -24.630 -8.312 -42.087 1.00 61.12 C ATOM 647 CG LEU A 63 -23.883 -7.182 -42.796 1.00 3.32 C ATOM 648 CD1 LEU A 63 -24.600 -6.790 -44.078 1.00 42.33 C ATOM 649 CD2 LEU A 63 -23.737 -5.979 -41.875 1.00 33.01 C ATOM 0 H LEU A 63 -24.048 -9.072 -39.719 1.00 44.12 H new ATOM 0 HA LEU A 63 -25.583 -6.844 -40.841 1.00 34.10 H new ATOM 0 HB2 LEU A 63 -23.910 -9.085 -41.820 1.00 61.12 H new ATOM 0 HB3 LEU A 63 -25.329 -8.758 -42.794 1.00 61.12 H new ATOM 0 HG LEU A 63 -22.886 -7.538 -43.056 1.00 3.32 H new ATOM 0 HD11 LEU A 63 -24.054 -5.984 -44.569 1.00 42.33 H new ATOM 0 HD12 LEU A 63 -24.652 -7.651 -44.744 1.00 42.33 H new ATOM 0 HD13 LEU A 63 -25.609 -6.453 -43.842 1.00 42.33 H new ATOM 0 HD21 LEU A 63 -23.203 -5.184 -42.396 1.00 33.01 H new ATOM 0 HD22 LEU A 63 -24.725 -5.622 -41.584 1.00 33.01 H new ATOM 0 HD23 LEU A 63 -23.179 -6.268 -40.985 1.00 33.01 H new ATOM 661 N LYS A 64 -27.752 -8.021 -41.427 1.00 32.34 N ATOM 662 CA LYS A 64 -29.090 -8.599 -41.479 1.00 62.13 C ATOM 663 C LYS A 64 -29.140 -9.767 -42.459 1.00 41.14 C ATOM 664 O LYS A 64 -28.307 -9.871 -43.359 1.00 22.24 O ATOM 665 CB LYS A 64 -30.112 -7.535 -41.885 1.00 41.20 C ATOM 666 CG LYS A 64 -31.554 -7.986 -41.729 1.00 40.34 C ATOM 667 CD LYS A 64 -32.481 -6.810 -41.472 1.00 53.22 C ATOM 668 CE LYS A 64 -32.393 -6.335 -40.030 1.00 23.32 C ATOM 669 NZ LYS A 64 -33.618 -5.598 -39.612 1.00 64.51 N1+ ATOM 0 H LYS A 64 -27.661 -7.124 -41.905 1.00 32.34 H new ATOM 0 HA LYS A 64 -29.337 -8.971 -40.485 1.00 62.13 H new ATOM 0 HB2 LYS A 64 -29.952 -6.641 -41.282 1.00 41.20 H new ATOM 0 HB3 LYS A 64 -29.938 -7.254 -42.924 1.00 41.20 H new ATOM 0 HG2 LYS A 64 -31.872 -8.511 -42.630 1.00 40.34 H new ATOM 0 HG3 LYS A 64 -31.627 -8.695 -40.905 1.00 40.34 H new ATOM 0 HD2 LYS A 64 -32.224 -5.990 -42.143 1.00 53.22 H new ATOM 0 HD3 LYS A 64 -33.507 -7.098 -41.699 1.00 53.22 H new ATOM 0 HE2 LYS A 64 -32.244 -7.192 -39.374 1.00 23.32 H new ATOM 0 HE3 LYS A 64 -31.523 -5.689 -39.913 1.00 23.32 H new ATOM 0 HZ1 LYS A 64 -33.518 -5.291 -38.623 1.00 64.51 H new ATOM 0 HZ2 LYS A 64 -33.747 -4.765 -40.222 1.00 64.51 H new ATOM 0 HZ3 LYS A 64 -34.445 -6.222 -39.699 1.00 64.51 H new ATOM 683 N GLY A 65 -30.124 -10.643 -42.280 1.00 1.12 N ATOM 684 CA GLY A 65 -30.265 -11.791 -43.157 1.00 4.43 C ATOM 685 C GLY A 65 -30.349 -11.397 -44.618 1.00 51.30 C ATOM 686 O GLY A 65 -30.424 -10.217 -44.962 1.00 13.23 O ATOM 0 H GLY A 65 -30.826 -10.578 -41.543 1.00 1.12 H new ATOM 0 HA2 GLY A 65 -29.417 -12.461 -43.013 1.00 4.43 H new ATOM 0 HA3 GLY A 65 -31.161 -12.347 -42.882 1.00 4.43 H new ATOM 690 N PRO A 66 -30.335 -12.401 -45.507 1.00 54.33 N ATOM 691 CA PRO A 66 -30.409 -12.178 -46.954 1.00 50.33 C ATOM 692 C PRO A 66 -31.780 -11.676 -47.394 1.00 71.14 C ATOM 693 O PRO A 66 -31.998 -10.472 -47.526 1.00 12.41 O ATOM 694 CB PRO A 66 -30.133 -13.564 -47.541 1.00 60.14 C ATOM 695 CG PRO A 66 -30.546 -14.517 -46.473 1.00 42.12 C ATOM 696 CD PRO A 66 -30.247 -13.831 -45.169 1.00 34.13 C ATOM 0 HA PRO A 66 -29.707 -11.413 -47.285 1.00 50.33 H new ATOM 0 HB2 PRO A 66 -30.701 -13.726 -48.457 1.00 60.14 H new ATOM 0 HB3 PRO A 66 -29.079 -13.684 -47.793 1.00 60.14 H new ATOM 0 HG2 PRO A 66 -31.606 -14.758 -46.553 1.00 42.12 H new ATOM 0 HG3 PRO A 66 -29.999 -15.456 -46.555 1.00 42.12 H new ATOM 0 HD2 PRO A 66 -30.965 -14.106 -44.396 1.00 34.13 H new ATOM 0 HD3 PRO A 66 -29.258 -14.095 -44.794 1.00 34.13 H new ATOM 704 N ASP A 67 -32.701 -12.607 -47.620 1.00 43.23 N ATOM 705 CA ASP A 67 -34.052 -12.259 -48.044 1.00 41.33 C ATOM 706 C ASP A 67 -34.710 -11.315 -47.042 1.00 61.51 C ATOM 707 O ASP A 67 -35.705 -10.661 -47.352 1.00 34.03 O ATOM 708 CB ASP A 67 -34.899 -13.521 -48.207 1.00 74.54 C ATOM 709 CG ASP A 67 -36.115 -13.293 -49.084 1.00 34.43 C ATOM 710 OD1 ASP A 67 -36.097 -13.736 -50.252 1.00 2.23 O ATOM 711 OD2 ASP A 67 -37.086 -12.673 -48.601 1.00 61.43 O ATOM 0 H ASP A 67 -32.536 -13.608 -47.517 1.00 43.23 H new ATOM 0 HA ASP A 67 -33.985 -11.750 -49.005 1.00 41.33 H new ATOM 0 HB2 ASP A 67 -34.287 -14.313 -48.639 1.00 74.54 H new ATOM 0 HB3 ASP A 67 -35.222 -13.867 -47.225 1.00 74.54 H new ATOM 716 N SER A 68 -34.147 -11.252 -45.839 1.00 54.04 N ATOM 717 CA SER A 68 -34.682 -10.393 -44.790 1.00 13.32 C ATOM 718 C SER A 68 -33.851 -9.120 -44.653 1.00 74.42 C ATOM 719 O SER A 68 -34.089 -8.302 -43.765 1.00 2.32 O ATOM 720 CB SER A 68 -34.714 -11.141 -43.456 1.00 4.34 C ATOM 721 OG SER A 68 -34.974 -10.255 -42.380 1.00 75.14 O ATOM 0 H SER A 68 -33.321 -11.785 -45.567 1.00 54.04 H new ATOM 0 HA SER A 68 -35.699 -10.114 -45.066 1.00 13.32 H new ATOM 0 HB2 SER A 68 -35.481 -11.915 -43.488 1.00 4.34 H new ATOM 0 HB3 SER A 68 -33.761 -11.644 -43.295 1.00 4.34 H new ATOM 0 HG SER A 68 -35.069 -9.342 -42.724 1.00 75.14 H new ATOM 727 N LYS A 69 -32.875 -8.961 -45.540 1.00 70.01 N ATOM 728 CA LYS A 69 -32.008 -7.789 -45.522 1.00 22.02 C ATOM 729 C LYS A 69 -32.819 -6.509 -45.693 1.00 54.11 C ATOM 730 O LYS A 69 -33.908 -6.525 -46.268 1.00 20.10 O ATOM 731 CB LYS A 69 -30.956 -7.890 -46.628 1.00 64.35 C ATOM 732 CG LYS A 69 -29.706 -7.072 -46.356 1.00 4.31 C ATOM 733 CD LYS A 69 -28.747 -7.808 -45.436 1.00 5.14 C ATOM 734 CE LYS A 69 -28.012 -8.919 -46.170 1.00 22.01 C ATOM 735 NZ LYS A 69 -26.562 -8.944 -45.830 1.00 71.14 N1+ ATOM 0 H LYS A 69 -32.664 -9.630 -46.281 1.00 70.01 H new ATOM 0 HA LYS A 69 -31.507 -7.754 -44.555 1.00 22.02 H new ATOM 0 HB2 LYS A 69 -30.675 -8.935 -46.756 1.00 64.35 H new ATOM 0 HB3 LYS A 69 -31.398 -7.561 -47.569 1.00 64.35 H new ATOM 0 HG2 LYS A 69 -29.206 -6.845 -47.298 1.00 4.31 H new ATOM 0 HG3 LYS A 69 -29.984 -6.119 -45.906 1.00 4.31 H new ATOM 0 HD2 LYS A 69 -28.025 -7.104 -45.023 1.00 5.14 H new ATOM 0 HD3 LYS A 69 -29.299 -8.229 -44.595 1.00 5.14 H new ATOM 0 HE2 LYS A 69 -28.461 -9.880 -45.918 1.00 22.01 H new ATOM 0 HE3 LYS A 69 -28.131 -8.784 -47.245 1.00 22.01 H new ATOM 0 HZ1 LYS A 69 -26.051 -9.516 -46.532 1.00 71.14 H new ATOM 0 HZ2 LYS A 69 -26.187 -7.974 -45.835 1.00 71.14 H new ATOM 0 HZ3 LYS A 69 -26.434 -9.359 -44.885 1.00 71.14 H new ATOM 749 N ASP A 70 -32.282 -5.402 -45.192 1.00 73.01 N ATOM 750 CA ASP A 70 -32.956 -4.112 -45.292 1.00 62.42 C ATOM 751 C ASP A 70 -31.945 -2.970 -45.293 1.00 62.02 C ATOM 752 O ASP A 70 -30.743 -3.192 -45.156 1.00 23.15 O ATOM 753 CB ASP A 70 -33.941 -3.937 -44.136 1.00 14.41 C ATOM 754 CG ASP A 70 -35.182 -4.792 -44.298 1.00 34.32 C ATOM 755 OD1 ASP A 70 -35.796 -4.747 -45.384 1.00 61.34 O ATOM 756 OD2 ASP A 70 -35.541 -5.506 -43.338 1.00 23.34 O ATOM 0 H ASP A 70 -31.382 -5.372 -44.713 1.00 73.01 H new ATOM 0 HA ASP A 70 -33.505 -4.088 -46.233 1.00 62.42 H new ATOM 0 HB2 ASP A 70 -33.446 -4.194 -43.199 1.00 14.41 H new ATOM 0 HB3 ASP A 70 -34.232 -2.889 -44.066 1.00 14.41 H new ATOM 761 N ASN A 71 -32.441 -1.747 -45.451 1.00 33.34 N ATOM 762 CA ASN A 71 -31.581 -0.570 -45.471 1.00 50.24 C ATOM 763 C ASN A 71 -31.321 -0.061 -44.057 1.00 22.22 C ATOM 764 O ASN A 71 -30.760 1.019 -43.867 1.00 20.01 O ATOM 765 CB ASN A 71 -32.217 0.537 -46.315 1.00 1.34 C ATOM 766 CG ASN A 71 -33.411 1.173 -45.629 1.00 31.40 C ATOM 767 OD1 ASN A 71 -33.259 1.948 -44.685 1.00 41.32 O ATOM 768 ND2 ASN A 71 -34.608 0.845 -46.102 1.00 0.11 N ATOM 0 H ASN A 71 -33.434 -1.546 -45.567 1.00 33.34 H new ATOM 0 HA ASN A 71 -30.628 -0.855 -45.916 1.00 50.24 H new ATOM 0 HB2 ASN A 71 -31.471 1.304 -46.525 1.00 1.34 H new ATOM 0 HB3 ASN A 71 -32.530 0.125 -47.274 1.00 1.34 H new ATOM 0 HD21 ASN A 71 -35.449 1.240 -45.681 1.00 0.11 H new ATOM 0 HD22 ASN A 71 -34.687 0.198 -46.887 1.00 0.11 H new ATOM 775 N LEU A 72 -31.731 -0.846 -43.067 1.00 72.40 N ATOM 776 CA LEU A 72 -31.542 -0.477 -41.669 1.00 12.35 C ATOM 777 C LEU A 72 -30.066 -0.528 -41.286 1.00 74.42 C ATOM 778 O LEU A 72 -29.252 -1.119 -41.995 1.00 64.42 O ATOM 779 CB LEU A 72 -32.349 -1.407 -40.761 1.00 62.20 C ATOM 780 CG LEU A 72 -33.811 -1.022 -40.535 1.00 73.40 C ATOM 781 CD1 LEU A 72 -34.705 -1.690 -41.569 1.00 2.12 C ATOM 782 CD2 LEU A 72 -34.250 -1.397 -39.127 1.00 22.02 C ATOM 0 H LEU A 72 -32.197 -1.743 -43.207 1.00 72.40 H new ATOM 0 HA LEU A 72 -31.897 0.545 -41.538 1.00 12.35 H new ATOM 0 HB2 LEU A 72 -32.320 -2.411 -41.185 1.00 62.20 H new ATOM 0 HB3 LEU A 72 -31.853 -1.456 -39.792 1.00 62.20 H new ATOM 0 HG LEU A 72 -33.904 0.058 -40.648 1.00 73.40 H new ATOM 0 HD11 LEU A 72 -35.742 -1.404 -41.392 1.00 2.12 H new ATOM 0 HD12 LEU A 72 -34.406 -1.372 -42.568 1.00 2.12 H new ATOM 0 HD13 LEU A 72 -34.608 -2.773 -41.489 1.00 2.12 H new ATOM 0 HD21 LEU A 72 -35.293 -1.116 -38.984 1.00 22.02 H new ATOM 0 HD22 LEU A 72 -34.142 -2.472 -38.986 1.00 22.02 H new ATOM 0 HD23 LEU A 72 -33.630 -0.872 -38.401 1.00 22.02 H new ATOM 794 N ASP A 73 -29.730 0.092 -40.161 1.00 32.02 N ATOM 795 CA ASP A 73 -28.353 0.114 -39.682 1.00 21.01 C ATOM 796 C ASP A 73 -28.136 -0.942 -38.602 1.00 51.23 C ATOM 797 O ASP A 73 -29.043 -1.251 -37.831 1.00 12.00 O ATOM 798 CB ASP A 73 -28.002 1.499 -39.136 1.00 53.00 C ATOM 799 CG ASP A 73 -28.380 1.659 -37.676 1.00 61.35 C ATOM 800 OD1 ASP A 73 -29.501 1.252 -37.305 1.00 52.44 O ATOM 801 OD2 ASP A 73 -27.554 2.189 -36.905 1.00 3.10 O ATOM 0 H ASP A 73 -30.392 0.586 -39.563 1.00 32.02 H new ATOM 0 HA ASP A 73 -27.698 -0.113 -40.524 1.00 21.01 H new ATOM 0 HB2 ASP A 73 -26.932 1.672 -39.252 1.00 53.00 H new ATOM 0 HB3 ASP A 73 -28.514 2.259 -39.726 1.00 53.00 H new ATOM 806 N GLY A 74 -26.927 -1.493 -38.555 1.00 2.45 N ATOM 807 CA GLY A 74 -26.613 -2.509 -37.567 1.00 0.30 C ATOM 808 C GLY A 74 -26.037 -1.921 -36.294 1.00 21.42 C ATOM 809 O GLY A 74 -25.536 -0.797 -36.291 1.00 5.54 O ATOM 0 H GLY A 74 -26.160 -1.254 -39.183 1.00 2.45 H new ATOM 0 HA2 GLY A 74 -27.516 -3.070 -37.328 1.00 0.30 H new ATOM 0 HA3 GLY A 74 -25.901 -3.217 -37.992 1.00 0.30 H new ATOM 813 N THR A 75 -26.109 -2.683 -35.207 1.00 31.43 N ATOM 814 CA THR A 75 -25.593 -2.231 -33.921 1.00 35.22 C ATOM 815 C THR A 75 -24.166 -2.717 -33.699 1.00 63.13 C ATOM 816 O THR A 75 -23.630 -3.486 -34.498 1.00 22.33 O ATOM 817 CB THR A 75 -26.477 -2.721 -32.758 1.00 24.13 C ATOM 818 OG1 THR A 75 -27.382 -3.729 -33.221 1.00 53.21 O ATOM 819 CG2 THR A 75 -27.261 -1.568 -32.151 1.00 1.43 C ATOM 0 H THR A 75 -26.520 -3.616 -35.192 1.00 31.43 H new ATOM 0 HA THR A 75 -25.603 -1.141 -33.942 1.00 35.22 H new ATOM 0 HB THR A 75 -25.828 -3.142 -31.990 1.00 24.13 H new ATOM 0 HG1 THR A 75 -27.939 -4.036 -32.475 1.00 53.21 H new ATOM 0 HG21 THR A 75 -27.878 -1.939 -31.332 1.00 1.43 H new ATOM 0 HG22 THR A 75 -26.568 -0.816 -31.772 1.00 1.43 H new ATOM 0 HG23 THR A 75 -27.900 -1.121 -32.913 1.00 1.43 H new ATOM 827 N CYS A 76 -23.554 -2.264 -32.610 1.00 62.31 N ATOM 828 CA CYS A 76 -22.187 -2.653 -32.283 1.00 14.14 C ATOM 829 C CYS A 76 -22.122 -3.298 -30.901 1.00 45.31 C ATOM 830 O CYS A 76 -22.796 -2.862 -29.968 1.00 54.31 O ATOM 831 CB CYS A 76 -21.262 -1.435 -32.334 1.00 35.31 C ATOM 832 SG CYS A 76 -20.137 -1.416 -33.766 1.00 73.04 S ATOM 0 H CYS A 76 -23.983 -1.627 -31.939 1.00 62.31 H new ATOM 0 HA CYS A 76 -21.856 -3.383 -33.022 1.00 14.14 H new ATOM 0 HB2 CYS A 76 -21.870 -0.531 -32.351 1.00 35.31 H new ATOM 0 HB3 CYS A 76 -20.670 -1.403 -31.420 1.00 35.31 H new ATOM 837 N TYR A 77 -21.304 -4.338 -30.778 1.00 52.53 N ATOM 838 CA TYR A 77 -21.151 -5.044 -29.512 1.00 73.10 C ATOM 839 C TYR A 77 -19.679 -5.300 -29.206 1.00 21.45 C ATOM 840 O TYR A 77 -18.889 -5.601 -30.102 1.00 1.43 O ATOM 841 CB TYR A 77 -21.914 -6.369 -29.548 1.00 34.30 C ATOM 842 CG TYR A 77 -21.293 -7.401 -30.462 1.00 21.34 C ATOM 843 CD1 TYR A 77 -20.270 -8.228 -30.013 1.00 73.53 C ATOM 844 CD2 TYR A 77 -21.727 -7.549 -31.773 1.00 12.20 C ATOM 845 CE1 TYR A 77 -19.699 -9.172 -30.844 1.00 62.45 C ATOM 846 CE2 TYR A 77 -21.163 -8.491 -32.611 1.00 23.03 C ATOM 847 CZ TYR A 77 -20.149 -9.300 -32.142 1.00 62.20 C ATOM 848 OH TYR A 77 -19.583 -10.239 -32.974 1.00 2.01 O ATOM 0 H TYR A 77 -20.737 -4.710 -31.540 1.00 52.53 H new ATOM 0 HA TYR A 77 -21.564 -4.416 -28.722 1.00 73.10 H new ATOM 0 HB2 TYR A 77 -21.967 -6.775 -28.538 1.00 34.30 H new ATOM 0 HB3 TYR A 77 -22.938 -6.180 -29.870 1.00 34.30 H new ATOM 0 HD1 TYR A 77 -19.916 -8.131 -28.997 1.00 73.53 H new ATOM 0 HD2 TYR A 77 -22.520 -6.916 -32.144 1.00 12.20 H new ATOM 0 HE1 TYR A 77 -18.905 -9.807 -30.480 1.00 62.45 H new ATOM 0 HE2 TYR A 77 -21.514 -8.594 -33.627 1.00 23.03 H new ATOM 0 HH TYR A 77 -20.015 -10.200 -33.853 1.00 2.01 H new