USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=9 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 -174:sc= -19.4! USER MOD Set 1.2: A 59 CYS SG : rot 127:sc= -28.2! USER MOD Single : A 37 ASN : amide:sc= -1.07 K(o=-1.1,f=-0.51) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 160:sc= -1.16 USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.043) USER MOD Single : A 49 LYS NZ :NH3+ -159:sc= -0.0477 (180deg=-0.34) USER MOD Single : A 51 HIS : no HD1:sc= -0.187 X(o=-0.19,f=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ -135:sc= -0.648 (180deg=-2.46!) USER MOD Single : A 71 ASN : amide:sc= -0.23 K(o=-0.23,f=-1.7) USER MOD Single : A 75 THR OG1 : rot 180:sc= 0.0228 USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 232 N CYS A 35 -19.134 -0.144 -24.227 1.00 60.44 N ATOM 233 CA CYS A 35 -18.814 0.580 -25.451 1.00 72.15 C ATOM 234 C CYS A 35 -19.997 1.430 -25.905 1.00 75.25 C ATOM 235 O CYS A 35 -21.055 1.427 -25.276 1.00 22.11 O ATOM 236 CB CYS A 35 -18.420 -0.399 -26.560 1.00 10.43 C ATOM 237 SG CYS A 35 -19.827 -1.282 -27.306 1.00 71.43 S ATOM 0 HA CYS A 35 -17.972 1.241 -25.243 1.00 72.15 H new ATOM 0 HB2 CYS A 35 -17.892 0.147 -27.342 1.00 10.43 H new ATOM 0 HB3 CYS A 35 -17.721 -1.130 -26.154 1.00 10.43 H new ATOM 0 HG CYS A 35 -19.386 -2.172 -28.145 1.00 71.43 H new ATOM 242 N ALA A 36 -19.811 2.156 -27.003 1.00 3.13 N ATOM 243 CA ALA A 36 -20.862 3.009 -27.543 1.00 35.34 C ATOM 244 C ALA A 36 -21.988 2.176 -28.147 1.00 42.24 C ATOM 245 O ALA A 36 -21.748 1.113 -28.717 1.00 73.52 O ATOM 246 CB ALA A 36 -20.289 3.960 -28.583 1.00 30.41 C ATOM 0 H ALA A 36 -18.941 2.170 -27.536 1.00 3.13 H new ATOM 0 HA ALA A 36 -21.278 3.594 -26.723 1.00 35.34 H new ATOM 0 HB1 ALA A 36 -21.086 4.591 -28.977 1.00 30.41 H new ATOM 0 HB2 ALA A 36 -19.525 4.586 -28.122 1.00 30.41 H new ATOM 0 HB3 ALA A 36 -19.845 3.385 -29.396 1.00 30.41 H new ATOM 252 N ASN A 37 -23.216 2.667 -28.019 1.00 11.44 N ATOM 253 CA ASN A 37 -24.379 1.967 -28.552 1.00 11.32 C ATOM 254 C ASN A 37 -24.737 2.486 -29.941 1.00 41.51 C ATOM 255 O ASN A 37 -25.820 2.212 -30.459 1.00 24.34 O ATOM 256 CB ASN A 37 -25.574 2.130 -27.611 1.00 13.53 C ATOM 257 CG ASN A 37 -26.761 1.285 -28.032 1.00 11.45 C ATOM 258 OD1 ASN A 37 -27.899 1.756 -28.044 1.00 62.32 O ATOM 259 ND2 ASN A 37 -26.500 0.030 -28.378 1.00 53.44 N ATOM 0 H ASN A 37 -23.432 3.547 -27.551 1.00 11.44 H new ATOM 0 HA ASN A 37 -24.130 0.909 -28.632 1.00 11.32 H new ATOM 0 HB2 ASN A 37 -25.276 1.855 -26.599 1.00 13.53 H new ATOM 0 HB3 ASN A 37 -25.870 3.179 -27.582 1.00 13.53 H new ATOM 0 HD21 ASN A 37 -27.258 -0.587 -28.669 1.00 53.44 H new ATOM 0 HD22 ASN A 37 -25.541 -0.317 -28.353 1.00 53.44 H new ATOM 266 N VAL A 38 -23.819 3.238 -30.540 1.00 50.44 N ATOM 267 CA VAL A 38 -24.036 3.795 -31.870 1.00 72.04 C ATOM 268 C VAL A 38 -24.557 2.733 -32.832 1.00 61.12 C ATOM 269 O VAL A 38 -24.128 1.579 -32.793 1.00 12.12 O ATOM 270 CB VAL A 38 -22.741 4.401 -32.444 1.00 33.43 C ATOM 271 CG1 VAL A 38 -22.135 5.392 -31.462 1.00 70.12 C ATOM 272 CG2 VAL A 38 -21.747 3.302 -32.788 1.00 4.24 C ATOM 0 H VAL A 38 -22.918 3.475 -30.125 1.00 50.44 H new ATOM 0 HA VAL A 38 -24.781 4.583 -31.765 1.00 72.04 H new ATOM 0 HB VAL A 38 -22.985 4.938 -33.360 1.00 33.43 H new ATOM 0 HG11 VAL A 38 -21.221 5.810 -31.884 1.00 70.12 H new ATOM 0 HG12 VAL A 38 -22.846 6.195 -31.270 1.00 70.12 H new ATOM 0 HG13 VAL A 38 -21.903 4.882 -30.527 1.00 70.12 H new ATOM 0 HG21 VAL A 38 -20.838 3.747 -33.192 1.00 4.24 H new ATOM 0 HG22 VAL A 38 -21.505 2.736 -31.889 1.00 4.24 H new ATOM 0 HG23 VAL A 38 -22.185 2.634 -33.530 1.00 4.24 H new ATOM 282 N THR A 39 -25.485 3.130 -33.698 1.00 22.13 N ATOM 283 CA THR A 39 -26.065 2.213 -34.670 1.00 73.41 C ATOM 284 C THR A 39 -25.391 2.353 -36.030 1.00 5.42 C ATOM 285 O THR A 39 -24.949 3.440 -36.406 1.00 32.22 O ATOM 286 CB THR A 39 -27.578 2.451 -34.833 1.00 73.45 C ATOM 287 OG1 THR A 39 -27.834 3.842 -35.054 1.00 14.24 O ATOM 288 CG2 THR A 39 -28.336 1.979 -33.602 1.00 34.02 C ATOM 0 H THR A 39 -25.850 4.081 -33.745 1.00 22.13 H new ATOM 0 HA THR A 39 -25.902 1.205 -34.289 1.00 73.41 H new ATOM 0 HB THR A 39 -27.923 1.878 -35.694 1.00 73.45 H new ATOM 0 HG1 THR A 39 -28.798 3.985 -35.158 1.00 14.24 H new ATOM 0 HG21 THR A 39 -29.402 2.157 -33.741 1.00 34.02 H new ATOM 0 HG22 THR A 39 -28.163 0.913 -33.455 1.00 34.02 H new ATOM 0 HG23 THR A 39 -27.987 2.528 -32.727 1.00 34.02 H new ATOM 296 N CYS A 40 -25.314 1.249 -36.764 1.00 61.23 N ATOM 297 CA CYS A 40 -24.693 1.249 -38.083 1.00 70.54 C ATOM 298 C CYS A 40 -25.703 0.860 -39.160 1.00 25.43 C ATOM 299 O CYS A 40 -26.815 0.430 -38.855 1.00 55.42 O ATOM 300 CB CYS A 40 -23.505 0.285 -38.111 1.00 31.33 C ATOM 301 SG CYS A 40 -22.725 0.019 -36.486 1.00 12.51 S ATOM 0 H CYS A 40 -25.674 0.342 -36.468 1.00 61.23 H new ATOM 0 HA CYS A 40 -24.338 2.259 -38.290 1.00 70.54 H new ATOM 0 HB2 CYS A 40 -23.839 -0.675 -38.503 1.00 31.33 H new ATOM 0 HB3 CYS A 40 -22.756 0.669 -38.803 1.00 31.33 H new ATOM 306 N ARG A 41 -25.305 1.013 -40.419 1.00 33.14 N ATOM 307 CA ARG A 41 -26.175 0.679 -41.540 1.00 61.01 C ATOM 308 C ARG A 41 -25.402 -0.067 -42.624 1.00 51.10 C ATOM 309 O ARG A 41 -24.347 0.385 -43.071 1.00 35.35 O ATOM 310 CB ARG A 41 -26.799 1.948 -42.125 1.00 24.42 C ATOM 311 CG ARG A 41 -25.775 2.961 -42.611 1.00 75.23 C ATOM 312 CD ARG A 41 -26.428 4.292 -42.951 1.00 63.24 C ATOM 313 NE ARG A 41 -25.442 5.308 -43.311 1.00 55.01 N ATOM 314 CZ ARG A 41 -25.747 6.434 -43.946 1.00 42.24 C ATOM 315 NH1 ARG A 41 -27.002 6.687 -44.290 1.00 11.22 N1+ ATOM 316 NH2 ARG A 41 -24.794 7.310 -44.239 1.00 52.50 N ATOM 0 H ARG A 41 -24.387 1.366 -40.688 1.00 33.14 H new ATOM 0 HA ARG A 41 -26.969 0.029 -41.171 1.00 61.01 H new ATOM 0 HB2 ARG A 41 -27.449 1.674 -42.956 1.00 24.42 H new ATOM 0 HB3 ARG A 41 -27.429 2.415 -41.368 1.00 24.42 H new ATOM 0 HG2 ARG A 41 -25.017 3.112 -41.842 1.00 75.23 H new ATOM 0 HG3 ARG A 41 -25.263 2.570 -43.490 1.00 75.23 H new ATOM 0 HD2 ARG A 41 -27.125 4.154 -43.778 1.00 63.24 H new ATOM 0 HD3 ARG A 41 -27.011 4.639 -42.098 1.00 63.24 H new ATOM 0 HE ARG A 41 -24.467 5.144 -43.061 1.00 55.01 H new ATOM 0 HH11 ARG A 41 -27.737 6.016 -44.067 1.00 11.22 H new ATOM 0 HH12 ARG A 41 -27.233 7.553 -44.778 1.00 11.22 H new ATOM 0 HH21 ARG A 41 -23.827 7.119 -43.977 1.00 52.50 H new ATOM 0 HH22 ARG A 41 -25.028 8.175 -44.727 1.00 52.50 H new ATOM 330 N ARG A 42 -25.934 -1.211 -43.042 1.00 11.21 N ATOM 331 CA ARG A 42 -25.294 -2.020 -44.072 1.00 23.02 C ATOM 332 C ARG A 42 -26.319 -2.524 -45.083 1.00 51.12 C ATOM 333 O ARG A 42 -27.404 -2.973 -44.713 1.00 33.20 O ATOM 334 CB ARG A 42 -24.562 -3.205 -43.438 1.00 40.40 C ATOM 335 CG ARG A 42 -23.048 -3.070 -43.465 1.00 32.53 C ATOM 336 CD ARG A 42 -22.394 -3.928 -42.393 1.00 21.11 C ATOM 337 NE ARG A 42 -21.752 -3.119 -41.361 1.00 0.34 N ATOM 338 CZ ARG A 42 -22.353 -2.754 -40.233 1.00 64.03 C ATOM 339 NH1 ARG A 42 -23.603 -3.125 -39.994 1.00 61.23 N1+ ATOM 340 NH2 ARG A 42 -21.702 -2.017 -39.342 1.00 13.10 N ATOM 0 H ARG A 42 -26.807 -1.598 -42.683 1.00 11.21 H new ATOM 0 HA ARG A 42 -24.572 -1.393 -44.595 1.00 23.02 H new ATOM 0 HB2 ARG A 42 -24.890 -3.313 -42.404 1.00 40.40 H new ATOM 0 HB3 ARG A 42 -24.846 -4.119 -43.960 1.00 40.40 H new ATOM 0 HG2 ARG A 42 -22.673 -3.362 -44.446 1.00 32.53 H new ATOM 0 HG3 ARG A 42 -22.772 -2.026 -43.316 1.00 32.53 H new ATOM 0 HD2 ARG A 42 -23.146 -4.571 -41.935 1.00 21.11 H new ATOM 0 HD3 ARG A 42 -21.654 -4.582 -42.854 1.00 21.11 H new ATOM 0 HE ARG A 42 -20.790 -2.817 -41.514 1.00 0.34 H new ATOM 0 HH11 ARG A 42 -24.106 -3.692 -40.677 1.00 61.23 H new ATOM 0 HH12 ARG A 42 -24.062 -2.843 -39.128 1.00 61.23 H new ATOM 0 HH21 ARG A 42 -20.740 -1.730 -39.523 1.00 13.10 H new ATOM 0 HH22 ARG A 42 -22.164 -1.737 -38.477 1.00 13.10 H new ATOM 354 N THR A 43 -25.968 -2.445 -46.363 1.00 73.42 N ATOM 355 CA THR A 43 -26.858 -2.891 -47.428 1.00 63.31 C ATOM 356 C THR A 43 -26.090 -3.653 -48.503 1.00 32.14 C ATOM 357 O THR A 43 -24.941 -3.332 -48.805 1.00 1.44 O ATOM 358 CB THR A 43 -27.591 -1.705 -48.081 1.00 52.31 C ATOM 359 OG1 THR A 43 -27.747 -0.643 -47.133 1.00 21.12 O ATOM 360 CG2 THR A 43 -28.956 -2.132 -48.601 1.00 2.35 C ATOM 0 H THR A 43 -25.074 -2.076 -46.687 1.00 73.42 H new ATOM 0 HA THR A 43 -27.592 -3.554 -46.970 1.00 63.31 H new ATOM 0 HB THR A 43 -26.992 -1.355 -48.922 1.00 52.31 H new ATOM 0 HG1 THR A 43 -27.909 0.199 -47.608 1.00 21.12 H new ATOM 0 HG21 THR A 43 -29.455 -1.277 -49.058 1.00 2.35 H new ATOM 0 HG22 THR A 43 -28.832 -2.920 -49.344 1.00 2.35 H new ATOM 0 HG23 THR A 43 -29.560 -2.505 -47.774 1.00 2.35 H new ATOM 368 N VAL A 44 -26.733 -4.664 -49.078 1.00 20.52 N ATOM 369 CA VAL A 44 -26.111 -5.471 -50.121 1.00 20.42 C ATOM 370 C VAL A 44 -27.162 -6.120 -51.014 1.00 73.02 C ATOM 371 O VAL A 44 -27.963 -6.936 -50.557 1.00 3.03 O ATOM 372 CB VAL A 44 -25.214 -6.571 -49.520 1.00 55.54 C ATOM 373 CG1 VAL A 44 -25.977 -7.370 -48.475 1.00 10.12 C ATOM 374 CG2 VAL A 44 -24.683 -7.481 -50.617 1.00 23.55 C ATOM 0 H VAL A 44 -27.684 -4.944 -48.839 1.00 20.52 H new ATOM 0 HA VAL A 44 -25.497 -4.797 -50.718 1.00 20.42 H new ATOM 0 HB VAL A 44 -24.364 -6.097 -49.029 1.00 55.54 H new ATOM 0 HG11 VAL A 44 -25.328 -8.142 -48.062 1.00 10.12 H new ATOM 0 HG12 VAL A 44 -26.304 -6.705 -47.676 1.00 10.12 H new ATOM 0 HG13 VAL A 44 -26.847 -7.837 -48.937 1.00 10.12 H new ATOM 0 HG21 VAL A 44 -24.051 -8.252 -50.176 1.00 23.55 H new ATOM 0 HG22 VAL A 44 -25.518 -7.950 -51.137 1.00 23.55 H new ATOM 0 HG23 VAL A 44 -24.098 -6.894 -51.325 1.00 23.55 H new ATOM 384 N ASP A 45 -27.154 -5.752 -52.291 1.00 33.23 N ATOM 385 CA ASP A 45 -28.106 -6.299 -53.250 1.00 75.51 C ATOM 386 C ASP A 45 -27.390 -6.810 -54.496 1.00 42.23 C ATOM 387 O ASP A 45 -26.342 -6.290 -54.878 1.00 54.14 O ATOM 388 CB ASP A 45 -29.138 -5.239 -53.638 1.00 73.32 C ATOM 389 CG ASP A 45 -28.578 -4.212 -54.602 1.00 12.31 C ATOM 390 OD1 ASP A 45 -27.533 -3.607 -54.283 1.00 50.42 O ATOM 391 OD2 ASP A 45 -29.185 -4.013 -55.675 1.00 65.22 O ATOM 0 H ASP A 45 -26.499 -5.077 -52.685 1.00 33.23 H new ATOM 0 HA ASP A 45 -28.618 -7.138 -52.778 1.00 75.51 H new ATOM 0 HB2 ASP A 45 -30.002 -5.726 -54.091 1.00 73.32 H new ATOM 0 HB3 ASP A 45 -29.492 -4.734 -52.739 1.00 73.32 H new ATOM 396 N ASN A 46 -27.962 -7.832 -55.125 1.00 3.41 N ATOM 397 CA ASN A 46 -27.376 -8.414 -56.327 1.00 54.43 C ATOM 398 C ASN A 46 -25.879 -8.646 -56.146 1.00 54.52 C ATOM 399 O ASN A 46 -25.117 -8.632 -57.113 1.00 74.10 O ATOM 400 CB ASN A 46 -27.621 -7.502 -57.531 1.00 44.33 C ATOM 401 CG ASN A 46 -28.180 -8.255 -58.723 1.00 2.30 C ATOM 402 OD1 ASN A 46 -29.262 -8.837 -58.651 1.00 62.50 O ATOM 403 ND2 ASN A 46 -27.442 -8.246 -59.827 1.00 53.13 N ATOM 0 H ASN A 46 -28.830 -8.274 -54.822 1.00 3.41 H new ATOM 0 HA ASN A 46 -27.855 -9.377 -56.505 1.00 54.43 H new ATOM 0 HB2 ASN A 46 -28.314 -6.710 -57.248 1.00 44.33 H new ATOM 0 HB3 ASN A 46 -26.685 -7.021 -57.815 1.00 44.33 H new ATOM 0 HD21 ASN A 46 -27.766 -8.735 -60.661 1.00 53.13 H new ATOM 0 HD22 ASN A 46 -26.551 -7.750 -59.841 1.00 53.13 H new ATOM 410 N ARG A 47 -25.466 -8.859 -54.901 1.00 45.53 N ATOM 411 CA ARG A 47 -24.060 -9.093 -54.593 1.00 50.10 C ATOM 412 C ARG A 47 -23.834 -10.535 -54.149 1.00 61.23 C ATOM 413 O ARG A 47 -22.816 -11.144 -54.476 1.00 4.53 O ATOM 414 CB ARG A 47 -23.588 -8.132 -53.500 1.00 55.11 C ATOM 415 CG ARG A 47 -22.210 -7.546 -53.758 1.00 22.15 C ATOM 416 CD ARG A 47 -22.035 -6.205 -53.062 1.00 35.22 C ATOM 417 NE ARG A 47 -21.723 -6.361 -51.644 1.00 12.13 N ATOM 418 CZ ARG A 47 -20.571 -6.845 -51.194 1.00 2.13 C ATOM 419 NH1 ARG A 47 -19.627 -7.218 -52.046 1.00 45.24 N1+ ATOM 420 NH2 ARG A 47 -20.361 -6.956 -49.888 1.00 71.02 N ATOM 0 H ARG A 47 -26.084 -8.874 -54.090 1.00 45.53 H new ATOM 0 HA ARG A 47 -23.481 -8.914 -55.499 1.00 50.10 H new ATOM 0 HB2 ARG A 47 -24.308 -7.319 -53.407 1.00 55.11 H new ATOM 0 HB3 ARG A 47 -23.577 -8.658 -52.545 1.00 55.11 H new ATOM 0 HG2 ARG A 47 -21.447 -8.241 -53.408 1.00 22.15 H new ATOM 0 HG3 ARG A 47 -22.061 -7.423 -54.831 1.00 22.15 H new ATOM 0 HD2 ARG A 47 -21.237 -5.645 -53.549 1.00 35.22 H new ATOM 0 HD3 ARG A 47 -22.948 -5.619 -53.170 1.00 35.22 H new ATOM 0 HE ARG A 47 -22.428 -6.083 -50.962 1.00 12.13 H new ATOM 0 HH11 ARG A 47 -19.784 -7.134 -53.050 1.00 45.24 H new ATOM 0 HH12 ARG A 47 -18.743 -7.589 -51.697 1.00 45.24 H new ATOM 0 HH21 ARG A 47 -21.085 -6.669 -49.229 1.00 71.02 H new ATOM 0 HH22 ARG A 47 -19.476 -7.328 -49.544 1.00 71.02 H new ATOM 434 N GLY A 48 -24.791 -11.076 -53.402 1.00 35.30 N ATOM 435 CA GLY A 48 -24.678 -12.442 -52.925 1.00 25.10 C ATOM 436 C GLY A 48 -23.630 -12.592 -51.839 1.00 54.42 C ATOM 437 O GLY A 48 -23.473 -13.667 -51.261 1.00 71.43 O ATOM 0 H GLY A 48 -25.643 -10.593 -53.118 1.00 35.30 H new ATOM 0 HA2 GLY A 48 -25.644 -12.771 -52.542 1.00 25.10 H new ATOM 0 HA3 GLY A 48 -24.427 -13.096 -53.760 1.00 25.10 H new ATOM 441 N LYS A 49 -22.910 -11.510 -51.561 1.00 72.32 N ATOM 442 CA LYS A 49 -21.872 -11.524 -50.538 1.00 25.40 C ATOM 443 C LYS A 49 -22.229 -10.589 -49.387 1.00 63.12 C ATOM 444 O LYS A 49 -22.633 -9.447 -49.606 1.00 21.01 O ATOM 445 CB LYS A 49 -20.526 -11.116 -51.142 1.00 70.31 C ATOM 446 CG LYS A 49 -19.905 -12.187 -52.023 1.00 2.34 C ATOM 447 CD LYS A 49 -18.942 -11.587 -53.034 1.00 21.52 C ATOM 448 CE LYS A 49 -17.962 -12.628 -53.554 1.00 43.54 C ATOM 449 NZ LYS A 49 -17.003 -13.062 -52.501 1.00 43.12 N1+ ATOM 0 H LYS A 49 -23.027 -10.612 -52.031 1.00 72.32 H new ATOM 0 HA LYS A 49 -21.796 -12.539 -50.148 1.00 25.40 H new ATOM 0 HB2 LYS A 49 -20.661 -10.208 -51.729 1.00 70.31 H new ATOM 0 HB3 LYS A 49 -19.834 -10.874 -50.336 1.00 70.31 H new ATOM 0 HG2 LYS A 49 -19.377 -12.910 -51.401 1.00 2.34 H new ATOM 0 HG3 LYS A 49 -20.692 -12.730 -52.546 1.00 2.34 H new ATOM 0 HD2 LYS A 49 -19.504 -11.166 -53.868 1.00 21.52 H new ATOM 0 HD3 LYS A 49 -18.393 -10.766 -52.573 1.00 21.52 H new ATOM 0 HE2 LYS A 49 -18.513 -13.493 -53.922 1.00 43.54 H new ATOM 0 HE3 LYS A 49 -17.411 -12.217 -54.400 1.00 43.54 H new ATOM 0 HZ1 LYS A 49 -16.160 -13.475 -52.948 1.00 43.12 H new ATOM 0 HZ2 LYS A 49 -16.723 -12.241 -51.927 1.00 43.12 H new ATOM 0 HZ3 LYS A 49 -17.455 -13.773 -51.892 1.00 43.12 H new ATOM 463 N ARG A 50 -22.076 -11.081 -48.162 1.00 5.41 N ATOM 464 CA ARG A 50 -22.382 -10.288 -46.977 1.00 63.11 C ATOM 465 C ARG A 50 -21.106 -9.732 -46.351 1.00 15.52 C ATOM 466 O ARG A 50 -20.199 -10.483 -45.992 1.00 34.02 O ATOM 467 CB ARG A 50 -23.138 -11.135 -45.952 1.00 73.33 C ATOM 468 CG ARG A 50 -24.614 -10.787 -45.845 1.00 20.41 C ATOM 469 CD ARG A 50 -25.481 -11.812 -46.559 1.00 34.32 C ATOM 470 NE ARG A 50 -25.461 -11.632 -48.008 1.00 13.10 N ATOM 471 CZ ARG A 50 -26.330 -12.207 -48.832 1.00 40.12 C ATOM 472 NH1 ARG A 50 -27.283 -12.994 -48.352 1.00 63.45 N1+ ATOM 473 NH2 ARG A 50 -26.247 -11.994 -50.139 1.00 60.23 N ATOM 0 H ARG A 50 -21.742 -12.024 -47.964 1.00 5.41 H new ATOM 0 HA ARG A 50 -23.011 -9.452 -47.282 1.00 63.11 H new ATOM 0 HB2 ARG A 50 -23.040 -12.187 -46.219 1.00 73.33 H new ATOM 0 HB3 ARG A 50 -22.672 -11.010 -44.975 1.00 73.33 H new ATOM 0 HG2 ARG A 50 -24.901 -10.734 -44.795 1.00 20.41 H new ATOM 0 HG3 ARG A 50 -24.788 -9.800 -46.273 1.00 20.41 H new ATOM 0 HD2 ARG A 50 -25.133 -12.815 -46.314 1.00 34.32 H new ATOM 0 HD3 ARG A 50 -26.507 -11.734 -46.198 1.00 34.32 H new ATOM 0 HE ARG A 50 -24.740 -11.032 -48.409 1.00 13.10 H new ATOM 0 HH11 ARG A 50 -27.350 -13.159 -47.348 1.00 63.45 H new ATOM 0 HH12 ARG A 50 -27.949 -13.434 -48.987 1.00 63.45 H new ATOM 0 HH21 ARG A 50 -25.516 -11.388 -50.512 1.00 60.23 H new ATOM 0 HH22 ARG A 50 -26.915 -12.436 -50.771 1.00 60.23 H new ATOM 487 N HIS A 51 -21.044 -8.410 -46.223 1.00 50.21 N ATOM 488 CA HIS A 51 -19.880 -7.752 -45.640 1.00 61.30 C ATOM 489 C HIS A 51 -20.255 -7.024 -44.353 1.00 53.42 C ATOM 490 O HIS A 51 -21.211 -6.247 -44.325 1.00 5.04 O ATOM 491 CB HIS A 51 -19.271 -6.767 -46.638 1.00 62.55 C ATOM 492 CG HIS A 51 -17.972 -6.178 -46.182 1.00 22.11 C ATOM 493 ND1 HIS A 51 -16.750 -6.562 -46.693 1.00 71.21 N ATOM 494 CD2 HIS A 51 -17.708 -5.226 -45.257 1.00 13.31 C ATOM 495 CE1 HIS A 51 -15.791 -5.873 -46.101 1.00 52.21 C ATOM 496 NE2 HIS A 51 -16.346 -5.054 -45.226 1.00 32.45 N ATOM 0 H HIS A 51 -21.786 -7.774 -46.515 1.00 50.21 H new ATOM 0 HA HIS A 51 -19.142 -8.518 -45.401 1.00 61.30 H new ATOM 0 HB2 HIS A 51 -19.116 -7.276 -47.589 1.00 62.55 H new ATOM 0 HB3 HIS A 51 -19.982 -5.961 -46.820 1.00 62.55 H new ATOM 0 HD2 HIS A 51 -18.434 -4.699 -44.655 1.00 13.31 H new ATOM 0 HE1 HIS A 51 -14.733 -5.964 -46.299 1.00 52.21 H new ATOM 0 HE2 HIS A 51 -15.844 -4.400 -44.625 1.00 32.45 H new ATOM 504 N ILE A 52 -19.499 -7.280 -43.292 1.00 4.14 N ATOM 505 CA ILE A 52 -19.752 -6.648 -42.003 1.00 12.02 C ATOM 506 C ILE A 52 -18.630 -5.684 -41.633 1.00 11.01 C ATOM 507 O ILE A 52 -17.454 -5.965 -41.865 1.00 73.43 O ATOM 508 CB ILE A 52 -19.905 -7.694 -40.883 1.00 62.31 C ATOM 509 CG1 ILE A 52 -20.601 -8.948 -41.418 1.00 11.53 C ATOM 510 CG2 ILE A 52 -20.681 -7.109 -39.713 1.00 52.31 C ATOM 511 CD1 ILE A 52 -21.964 -8.674 -42.014 1.00 41.52 C ATOM 0 H ILE A 52 -18.706 -7.921 -43.299 1.00 4.14 H new ATOM 0 HA ILE A 52 -20.686 -6.094 -42.102 1.00 12.02 H new ATOM 0 HB ILE A 52 -18.912 -7.974 -40.530 1.00 62.31 H new ATOM 0 HG12 ILE A 52 -19.968 -9.410 -42.176 1.00 11.53 H new ATOM 0 HG13 ILE A 52 -20.706 -9.669 -40.608 1.00 11.53 H new ATOM 0 HG21 ILE A 52 -20.780 -7.861 -38.930 1.00 52.31 H new ATOM 0 HG22 ILE A 52 -20.148 -6.243 -39.319 1.00 52.31 H new ATOM 0 HG23 ILE A 52 -21.671 -6.803 -40.050 1.00 52.31 H new ATOM 0 HD11 ILE A 52 -22.398 -9.607 -42.373 1.00 41.52 H new ATOM 0 HD12 ILE A 52 -22.613 -8.240 -41.253 1.00 41.52 H new ATOM 0 HD13 ILE A 52 -21.864 -7.977 -42.846 1.00 41.52 H new ATOM 523 N ASP A 53 -19.001 -4.547 -41.054 1.00 71.14 N ATOM 524 CA ASP A 53 -18.026 -3.542 -40.649 1.00 3.31 C ATOM 525 C ASP A 53 -17.957 -3.433 -39.129 1.00 31.22 C ATOM 526 O ASP A 53 -18.861 -3.879 -38.423 1.00 64.41 O ATOM 527 CB ASP A 53 -18.381 -2.183 -41.254 1.00 43.31 C ATOM 528 CG ASP A 53 -17.168 -1.288 -41.420 1.00 21.20 C ATOM 529 OD1 ASP A 53 -16.167 -1.749 -42.007 1.00 72.14 O ATOM 530 OD2 ASP A 53 -17.219 -0.127 -40.962 1.00 32.44 O ATOM 0 H ASP A 53 -19.970 -4.299 -40.855 1.00 71.14 H new ATOM 0 HA ASP A 53 -17.048 -3.851 -41.018 1.00 3.31 H new ATOM 0 HB2 ASP A 53 -18.854 -2.333 -42.225 1.00 43.31 H new ATOM 0 HB3 ASP A 53 -19.112 -1.685 -40.617 1.00 43.31 H new ATOM 535 N GLY A 54 -16.878 -2.838 -38.631 1.00 45.40 N ATOM 536 CA GLY A 54 -16.710 -2.682 -37.198 1.00 33.52 C ATOM 537 C GLY A 54 -16.870 -1.244 -36.748 1.00 5.31 C ATOM 538 O GLY A 54 -16.837 -0.323 -37.565 1.00 14.34 O ATOM 0 H GLY A 54 -16.116 -2.461 -39.195 1.00 45.40 H new ATOM 0 HA2 GLY A 54 -17.439 -3.305 -36.680 1.00 33.52 H new ATOM 0 HA3 GLY A 54 -15.722 -3.042 -36.910 1.00 33.52 H new ATOM 542 N CYS A 55 -17.043 -1.049 -35.445 1.00 55.31 N ATOM 543 CA CYS A 55 -17.211 0.288 -34.887 1.00 62.30 C ATOM 544 C CYS A 55 -15.952 0.729 -34.146 1.00 41.43 C ATOM 545 O CYS A 55 -15.250 -0.073 -33.531 1.00 21.22 O ATOM 546 CB CYS A 55 -18.411 0.321 -33.939 1.00 75.33 C ATOM 547 SG CYS A 55 -19.810 -0.716 -34.475 1.00 73.01 S ATOM 0 H CYS A 55 -17.071 -1.800 -34.755 1.00 55.31 H new ATOM 0 HA CYS A 55 -17.389 0.979 -35.711 1.00 62.30 H new ATOM 0 HB2 CYS A 55 -18.089 -0.005 -32.950 1.00 75.33 H new ATOM 0 HB3 CYS A 55 -18.753 1.351 -33.839 1.00 75.33 H new ATOM 552 N PRO A 56 -15.659 2.037 -34.206 1.00 25.21 N ATOM 553 CA PRO A 56 -14.484 2.616 -33.546 1.00 73.51 C ATOM 554 C PRO A 56 -14.613 2.614 -32.027 1.00 34.43 C ATOM 555 O PRO A 56 -13.623 2.596 -31.295 1.00 50.15 O ATOM 556 CB PRO A 56 -14.450 4.050 -34.078 1.00 2.40 C ATOM 557 CG PRO A 56 -15.861 4.351 -34.449 1.00 0.01 C ATOM 558 CD PRO A 56 -16.451 3.051 -34.921 1.00 42.05 C ATOM 0 HA PRO A 56 -13.578 2.048 -33.755 1.00 73.51 H new ATOM 0 HB2 PRO A 56 -14.083 4.744 -33.322 1.00 2.40 H new ATOM 0 HB3 PRO A 56 -13.787 4.137 -34.939 1.00 2.40 H new ATOM 0 HG2 PRO A 56 -16.414 4.743 -33.595 1.00 0.01 H new ATOM 0 HG3 PRO A 56 -15.906 5.107 -35.233 1.00 0.01 H new ATOM 0 HD2 PRO A 56 -17.511 2.979 -34.677 1.00 42.05 H new ATOM 0 HD3 PRO A 56 -16.365 2.940 -36.002 1.00 42.05 H new ATOM 566 N PRO A 57 -15.862 2.632 -31.538 1.00 74.51 N ATOM 567 CA PRO A 57 -16.150 2.631 -30.101 1.00 12.23 C ATOM 568 C PRO A 57 -15.806 1.300 -29.441 1.00 14.10 C ATOM 569 O PRO A 57 -16.037 1.110 -28.248 1.00 33.33 O ATOM 570 CB PRO A 57 -17.659 2.884 -30.041 1.00 22.30 C ATOM 571 CG PRO A 57 -18.178 2.389 -31.347 1.00 3.40 C ATOM 572 CD PRO A 57 -17.090 2.653 -32.351 1.00 61.12 C ATOM 0 HA PRO A 57 -15.558 3.374 -29.567 1.00 12.23 H new ATOM 0 HB2 PRO A 57 -18.117 2.353 -29.206 1.00 22.30 H new ATOM 0 HB3 PRO A 57 -17.878 3.943 -29.904 1.00 22.30 H new ATOM 0 HG2 PRO A 57 -18.413 1.326 -31.296 1.00 3.40 H new ATOM 0 HG3 PRO A 57 -19.097 2.905 -31.623 1.00 3.40 H new ATOM 0 HD2 PRO A 57 -17.069 1.891 -33.130 1.00 61.12 H new ATOM 0 HD3 PRO A 57 -17.226 3.613 -32.848 1.00 61.12 H new ATOM 580 N GLY A 58 -15.252 0.381 -30.226 1.00 53.11 N ATOM 581 CA GLY A 58 -14.885 -0.921 -29.700 1.00 14.42 C ATOM 582 C GLY A 58 -15.985 -1.948 -29.877 1.00 33.54 C ATOM 583 O GLY A 58 -15.770 -3.142 -29.664 1.00 30.11 O ATOM 0 H GLY A 58 -15.051 0.515 -31.217 1.00 53.11 H new ATOM 0 HA2 GLY A 58 -13.982 -1.270 -30.201 1.00 14.42 H new ATOM 0 HA3 GLY A 58 -14.646 -0.827 -28.641 1.00 14.42 H new ATOM 587 N CYS A 59 -17.169 -1.486 -30.265 1.00 43.52 N ATOM 588 CA CYS A 59 -18.308 -2.372 -30.468 1.00 60.15 C ATOM 589 C CYS A 59 -18.384 -2.836 -31.920 1.00 61.12 C ATOM 590 O CYS A 59 -17.767 -2.243 -32.806 1.00 54.04 O ATOM 591 CB CYS A 59 -19.607 -1.664 -30.079 1.00 74.41 C ATOM 592 SG CYS A 59 -19.884 -1.554 -28.282 1.00 12.10 S ATOM 0 H CYS A 59 -17.364 -0.501 -30.445 1.00 43.52 H new ATOM 0 HA CYS A 59 -18.174 -3.247 -29.832 1.00 60.15 H new ATOM 0 HB2 CYS A 59 -19.599 -0.657 -30.497 1.00 74.41 H new ATOM 0 HB3 CYS A 59 -20.446 -2.191 -30.534 1.00 74.41 H new ATOM 0 HG CYS A 59 -20.111 -0.317 -27.953 1.00 12.10 H new ATOM 597 N LEU A 60 -19.144 -3.900 -32.156 1.00 40.33 N ATOM 598 CA LEU A 60 -19.302 -4.444 -33.501 1.00 23.25 C ATOM 599 C LEU A 60 -20.777 -4.624 -33.846 1.00 5.52 C ATOM 600 O LEU A 60 -21.586 -4.985 -32.991 1.00 41.01 O ATOM 601 CB LEU A 60 -18.572 -5.783 -33.618 1.00 71.54 C ATOM 602 CG LEU A 60 -19.357 -7.017 -33.171 1.00 72.24 C ATOM 603 CD1 LEU A 60 -20.133 -7.608 -34.338 1.00 51.24 C ATOM 604 CD2 LEU A 60 -18.421 -8.056 -32.570 1.00 55.15 C ATOM 0 H LEU A 60 -19.660 -4.403 -31.434 1.00 40.33 H new ATOM 0 HA LEU A 60 -18.867 -3.736 -34.207 1.00 23.25 H new ATOM 0 HB2 LEU A 60 -18.275 -5.923 -34.658 1.00 71.54 H new ATOM 0 HB3 LEU A 60 -17.656 -5.727 -33.030 1.00 71.54 H new ATOM 0 HG LEU A 60 -20.070 -6.712 -32.405 1.00 72.24 H new ATOM 0 HD11 LEU A 60 -20.685 -8.485 -34.001 1.00 51.24 H new ATOM 0 HD12 LEU A 60 -20.832 -6.865 -34.724 1.00 51.24 H new ATOM 0 HD13 LEU A 60 -19.439 -7.898 -35.127 1.00 51.24 H new ATOM 0 HD21 LEU A 60 -18.997 -8.927 -32.257 1.00 55.15 H new ATOM 0 HD22 LEU A 60 -17.684 -8.356 -33.315 1.00 55.15 H new ATOM 0 HD23 LEU A 60 -17.911 -7.630 -31.706 1.00 55.15 H new ATOM 616 N CYS A 61 -21.119 -4.370 -35.105 1.00 32.55 N ATOM 617 CA CYS A 61 -22.496 -4.505 -35.565 1.00 21.33 C ATOM 618 C CYS A 61 -22.624 -5.644 -36.572 1.00 63.31 C ATOM 619 O CYS A 61 -22.041 -5.598 -37.656 1.00 14.52 O ATOM 620 CB CYS A 61 -22.976 -3.196 -36.195 1.00 24.21 C ATOM 621 SG CYS A 61 -22.478 -1.703 -35.278 1.00 24.24 S ATOM 0 H CYS A 61 -20.461 -4.070 -35.825 1.00 32.55 H new ATOM 0 HA CYS A 61 -23.120 -4.735 -34.702 1.00 21.33 H new ATOM 0 HB2 CYS A 61 -22.588 -3.131 -37.212 1.00 24.21 H new ATOM 0 HB3 CYS A 61 -24.063 -3.218 -36.269 1.00 24.21 H new ATOM 626 N VAL A 62 -23.390 -6.667 -36.207 1.00 31.15 N ATOM 627 CA VAL A 62 -23.596 -7.818 -37.078 1.00 11.21 C ATOM 628 C VAL A 62 -25.061 -7.946 -37.482 1.00 25.12 C ATOM 629 O VAL A 62 -25.926 -8.210 -36.646 1.00 22.31 O ATOM 630 CB VAL A 62 -23.146 -9.124 -36.398 1.00 32.52 C ATOM 631 CG1 VAL A 62 -23.787 -9.260 -35.025 1.00 23.02 C ATOM 632 CG2 VAL A 62 -23.482 -10.323 -37.272 1.00 40.15 C ATOM 0 H VAL A 62 -23.879 -6.722 -35.313 1.00 31.15 H new ATOM 0 HA VAL A 62 -22.990 -7.654 -37.969 1.00 11.21 H new ATOM 0 HB VAL A 62 -22.064 -9.090 -36.266 1.00 32.52 H new ATOM 0 HG11 VAL A 62 -23.457 -10.189 -34.560 1.00 23.02 H new ATOM 0 HG12 VAL A 62 -23.492 -8.417 -34.401 1.00 23.02 H new ATOM 0 HG13 VAL A 62 -24.872 -9.272 -35.130 1.00 23.02 H new ATOM 0 HG21 VAL A 62 -23.157 -11.237 -36.776 1.00 40.15 H new ATOM 0 HG22 VAL A 62 -24.559 -10.363 -37.437 1.00 40.15 H new ATOM 0 HG23 VAL A 62 -22.971 -10.229 -38.230 1.00 40.15 H new ATOM 642 N LEU A 63 -25.332 -7.758 -38.768 1.00 51.15 N ATOM 643 CA LEU A 63 -26.693 -7.853 -39.285 1.00 70.11 C ATOM 644 C LEU A 63 -26.783 -8.897 -40.393 1.00 71.42 C ATOM 645 O LEU A 63 -26.045 -8.840 -41.377 1.00 22.21 O ATOM 646 CB LEU A 63 -27.156 -6.493 -39.811 1.00 72.51 C ATOM 647 CG LEU A 63 -26.701 -6.130 -41.225 1.00 73.41 C ATOM 648 CD1 LEU A 63 -27.380 -4.852 -41.693 1.00 21.25 C ATOM 649 CD2 LEU A 63 -25.188 -5.982 -41.277 1.00 24.51 C ATOM 0 H LEU A 63 -24.628 -7.539 -39.473 1.00 51.15 H new ATOM 0 HA LEU A 63 -27.345 -8.161 -38.468 1.00 70.11 H new ATOM 0 HB2 LEU A 63 -28.245 -6.467 -39.783 1.00 72.51 H new ATOM 0 HB3 LEU A 63 -26.801 -5.722 -39.127 1.00 72.51 H new ATOM 0 HG LEU A 63 -26.990 -6.938 -41.897 1.00 73.41 H new ATOM 0 HD11 LEU A 63 -27.044 -4.610 -42.701 1.00 21.25 H new ATOM 0 HD12 LEU A 63 -28.461 -4.994 -41.695 1.00 21.25 H new ATOM 0 HD13 LEU A 63 -27.123 -4.035 -41.019 1.00 21.25 H new ATOM 0 HD21 LEU A 63 -24.882 -5.724 -42.291 1.00 24.51 H new ATOM 0 HD22 LEU A 63 -24.876 -5.194 -40.592 1.00 24.51 H new ATOM 0 HD23 LEU A 63 -24.720 -6.922 -40.986 1.00 24.51 H new ATOM 661 N LYS A 64 -27.694 -9.850 -40.228 1.00 72.34 N ATOM 662 CA LYS A 64 -27.885 -10.906 -41.216 1.00 23.45 C ATOM 663 C LYS A 64 -29.124 -10.641 -42.064 1.00 42.34 C ATOM 664 O LYS A 64 -30.223 -10.471 -41.539 1.00 52.21 O ATOM 665 CB LYS A 64 -28.010 -12.265 -40.522 1.00 14.33 C ATOM 666 CG LYS A 64 -27.738 -13.444 -41.439 1.00 43.13 C ATOM 667 CD LYS A 64 -26.249 -13.723 -41.561 1.00 71.20 C ATOM 668 CE LYS A 64 -25.747 -14.579 -40.408 1.00 45.23 C ATOM 669 NZ LYS A 64 -24.487 -15.293 -40.756 1.00 5.45 N1+ ATOM 0 H LYS A 64 -28.312 -9.913 -39.419 1.00 72.34 H new ATOM 0 HA LYS A 64 -27.014 -10.918 -41.871 1.00 23.45 H new ATOM 0 HB2 LYS A 64 -27.315 -12.300 -39.683 1.00 14.33 H new ATOM 0 HB3 LYS A 64 -29.014 -12.361 -40.109 1.00 14.33 H new ATOM 0 HG2 LYS A 64 -28.245 -14.329 -41.055 1.00 43.13 H new ATOM 0 HG3 LYS A 64 -28.153 -13.242 -42.426 1.00 43.13 H new ATOM 0 HD2 LYS A 64 -26.049 -14.229 -42.505 1.00 71.20 H new ATOM 0 HD3 LYS A 64 -25.701 -12.781 -41.582 1.00 71.20 H new ATOM 0 HE2 LYS A 64 -25.578 -13.949 -39.534 1.00 45.23 H new ATOM 0 HE3 LYS A 64 -26.512 -15.305 -40.134 1.00 45.23 H new ATOM 0 HZ1 LYS A 64 -24.177 -15.865 -39.945 1.00 5.45 H new ATOM 0 HZ2 LYS A 64 -24.654 -15.913 -41.574 1.00 5.45 H new ATOM 0 HZ3 LYS A 64 -23.749 -14.599 -40.992 1.00 5.45 H new ATOM 683 N GLY A 65 -28.938 -10.608 -43.381 1.00 12.53 N ATOM 684 CA GLY A 65 -30.050 -10.363 -44.281 1.00 32.53 C ATOM 685 C GLY A 65 -30.017 -11.263 -45.501 1.00 1.35 C ATOM 686 O GLY A 65 -29.108 -11.189 -46.328 1.00 12.10 O ATOM 0 H GLY A 65 -28.038 -10.747 -43.840 1.00 12.53 H new ATOM 0 HA2 GLY A 65 -30.987 -10.516 -43.746 1.00 32.53 H new ATOM 0 HA3 GLY A 65 -30.032 -9.321 -44.601 1.00 32.53 H new ATOM 690 N PRO A 66 -31.026 -12.137 -45.623 1.00 73.34 N ATOM 691 CA PRO A 66 -31.131 -13.072 -46.747 1.00 70.55 C ATOM 692 C PRO A 66 -31.453 -12.367 -48.060 1.00 43.05 C ATOM 693 O PRO A 66 -31.214 -11.168 -48.206 1.00 55.05 O ATOM 694 CB PRO A 66 -32.284 -13.992 -46.338 1.00 13.22 C ATOM 695 CG PRO A 66 -33.108 -13.173 -45.405 1.00 74.10 C ATOM 696 CD PRO A 66 -32.144 -12.280 -44.675 1.00 25.32 C ATOM 0 HA PRO A 66 -30.193 -13.597 -46.929 1.00 70.55 H new ATOM 0 HB2 PRO A 66 -32.864 -14.309 -47.205 1.00 13.22 H new ATOM 0 HB3 PRO A 66 -31.916 -14.896 -45.852 1.00 13.22 H new ATOM 0 HG2 PRO A 66 -33.847 -12.586 -45.950 1.00 74.10 H new ATOM 0 HG3 PRO A 66 -33.656 -13.808 -44.708 1.00 74.10 H new ATOM 0 HD2 PRO A 66 -32.593 -11.316 -44.434 1.00 25.32 H new ATOM 0 HD3 PRO A 66 -31.819 -12.724 -43.734 1.00 25.32 H new ATOM 704 N ASP A 67 -31.995 -13.118 -49.013 1.00 12.14 N ATOM 705 CA ASP A 67 -32.351 -12.564 -50.314 1.00 13.44 C ATOM 706 C ASP A 67 -33.231 -11.327 -50.155 1.00 63.23 C ATOM 707 O ASP A 67 -33.284 -10.474 -51.041 1.00 1.44 O ATOM 708 CB ASP A 67 -33.074 -13.614 -51.159 1.00 2.23 C ATOM 709 CG ASP A 67 -34.460 -13.927 -50.632 1.00 33.34 C ATOM 710 OD1 ASP A 67 -35.418 -13.913 -51.434 1.00 3.53 O ATOM 711 OD2 ASP A 67 -34.588 -14.188 -49.417 1.00 62.33 O ATOM 0 H ASP A 67 -32.197 -14.112 -48.909 1.00 12.14 H new ATOM 0 HA ASP A 67 -31.431 -12.272 -50.821 1.00 13.44 H new ATOM 0 HB2 ASP A 67 -33.151 -13.259 -52.187 1.00 2.23 H new ATOM 0 HB3 ASP A 67 -32.482 -14.529 -51.181 1.00 2.23 H new ATOM 716 N SER A 68 -33.920 -11.239 -49.022 1.00 41.52 N ATOM 717 CA SER A 68 -34.801 -10.109 -48.750 1.00 31.11 C ATOM 718 C SER A 68 -34.062 -9.016 -47.983 1.00 74.31 C ATOM 719 O SER A 68 -34.680 -8.159 -47.351 1.00 22.13 O ATOM 720 CB SER A 68 -36.024 -10.569 -47.954 1.00 23.34 C ATOM 721 OG SER A 68 -37.139 -9.731 -48.201 1.00 41.15 O ATOM 0 H SER A 68 -33.885 -11.936 -48.278 1.00 41.52 H new ATOM 0 HA SER A 68 -35.131 -9.699 -49.705 1.00 31.11 H new ATOM 0 HB2 SER A 68 -36.271 -11.596 -48.222 1.00 23.34 H new ATOM 0 HB3 SER A 68 -35.791 -10.565 -46.889 1.00 23.34 H new ATOM 0 HG SER A 68 -37.907 -10.047 -47.682 1.00 41.15 H new ATOM 727 N LYS A 69 -32.736 -9.053 -48.044 1.00 24.41 N ATOM 728 CA LYS A 69 -31.910 -8.067 -47.357 1.00 61.14 C ATOM 729 C LYS A 69 -32.353 -6.650 -47.705 1.00 40.44 C ATOM 730 O LYS A 69 -33.016 -6.428 -48.718 1.00 54.35 O ATOM 731 CB LYS A 69 -30.437 -8.258 -47.728 1.00 14.13 C ATOM 732 CG LYS A 69 -30.196 -8.371 -49.223 1.00 21.11 C ATOM 733 CD LYS A 69 -29.078 -9.351 -49.535 1.00 24.54 C ATOM 734 CE LYS A 69 -28.958 -9.603 -51.030 1.00 21.52 C ATOM 735 NZ LYS A 69 -29.397 -10.978 -51.398 1.00 20.15 N1+ ATOM 0 H LYS A 69 -32.209 -9.756 -48.563 1.00 24.41 H new ATOM 0 HA LYS A 69 -32.030 -8.213 -46.284 1.00 61.14 H new ATOM 0 HB2 LYS A 69 -29.861 -7.419 -47.338 1.00 14.13 H new ATOM 0 HB3 LYS A 69 -30.061 -9.157 -47.239 1.00 14.13 H new ATOM 0 HG2 LYS A 69 -31.112 -8.694 -49.717 1.00 21.11 H new ATOM 0 HG3 LYS A 69 -29.945 -7.390 -49.627 1.00 21.11 H new ATOM 0 HD2 LYS A 69 -28.134 -8.961 -49.154 1.00 24.54 H new ATOM 0 HD3 LYS A 69 -29.265 -10.293 -49.020 1.00 24.54 H new ATOM 0 HE2 LYS A 69 -29.560 -8.873 -51.571 1.00 21.52 H new ATOM 0 HE3 LYS A 69 -27.924 -9.457 -51.341 1.00 21.52 H new ATOM 0 HZ1 LYS A 69 -28.711 -11.396 -52.058 1.00 20.15 H new ATOM 0 HZ2 LYS A 69 -29.455 -11.565 -50.541 1.00 20.15 H new ATOM 0 HZ3 LYS A 69 -30.332 -10.934 -51.852 1.00 20.15 H new ATOM 749 N ASP A 70 -31.981 -5.694 -46.861 1.00 20.33 N ATOM 750 CA ASP A 70 -32.338 -4.298 -47.081 1.00 10.54 C ATOM 751 C ASP A 70 -31.273 -3.368 -46.508 1.00 43.32 C ATOM 752 O ASP A 70 -30.239 -3.820 -46.019 1.00 3.24 O ATOM 753 CB ASP A 70 -33.695 -3.990 -46.446 1.00 54.14 C ATOM 754 CG ASP A 70 -34.653 -3.330 -47.419 1.00 62.33 C ATOM 755 OD1 ASP A 70 -34.983 -2.144 -47.214 1.00 2.32 O ATOM 756 OD2 ASP A 70 -35.073 -4.001 -48.386 1.00 1.12 O ATOM 0 H ASP A 70 -31.432 -5.861 -46.018 1.00 20.33 H new ATOM 0 HA ASP A 70 -32.402 -4.130 -48.156 1.00 10.54 H new ATOM 0 HB2 ASP A 70 -34.138 -4.915 -46.075 1.00 54.14 H new ATOM 0 HB3 ASP A 70 -33.550 -3.338 -45.584 1.00 54.14 H new ATOM 761 N ASN A 71 -31.533 -2.066 -46.575 1.00 20.03 N ATOM 762 CA ASN A 71 -30.596 -1.072 -46.064 1.00 65.15 C ATOM 763 C ASN A 71 -30.800 -0.849 -44.569 1.00 42.11 C ATOM 764 O ASN A 71 -30.307 0.128 -44.003 1.00 21.31 O ATOM 765 CB ASN A 71 -30.762 0.250 -46.816 1.00 73.13 C ATOM 766 CG ASN A 71 -31.918 1.076 -46.285 1.00 22.35 C ATOM 767 OD1 ASN A 71 -32.932 0.534 -45.844 1.00 63.22 O ATOM 768 ND2 ASN A 71 -31.769 2.395 -46.323 1.00 73.25 N ATOM 0 H ASN A 71 -32.385 -1.675 -46.978 1.00 20.03 H new ATOM 0 HA ASN A 71 -29.585 -1.448 -46.222 1.00 65.15 H new ATOM 0 HB2 ASN A 71 -29.841 0.827 -46.738 1.00 73.13 H new ATOM 0 HB3 ASN A 71 -30.921 0.045 -47.875 1.00 73.13 H new ATOM 0 HD21 ASN A 71 -32.512 3.002 -45.978 1.00 73.25 H new ATOM 0 HD22 ASN A 71 -30.911 2.801 -46.697 1.00 73.25 H new ATOM 775 N LEU A 72 -31.529 -1.760 -43.935 1.00 21.42 N ATOM 776 CA LEU A 72 -31.798 -1.664 -42.504 1.00 74.33 C ATOM 777 C LEU A 72 -30.513 -1.407 -41.724 1.00 72.51 C ATOM 778 O LEU A 72 -29.413 -1.636 -42.228 1.00 33.34 O ATOM 779 CB LEU A 72 -32.465 -2.947 -42.004 1.00 22.03 C ATOM 780 CG LEU A 72 -33.856 -2.785 -41.390 1.00 21.20 C ATOM 781 CD1 LEU A 72 -34.929 -3.206 -42.382 1.00 32.32 C ATOM 782 CD2 LEU A 72 -33.969 -3.592 -40.105 1.00 1.14 C ATOM 0 H LEU A 72 -31.945 -2.574 -44.389 1.00 21.42 H new ATOM 0 HA LEU A 72 -32.473 -0.824 -42.341 1.00 74.33 H new ATOM 0 HB2 LEU A 72 -32.537 -3.644 -42.839 1.00 22.03 H new ATOM 0 HB3 LEU A 72 -31.813 -3.406 -41.261 1.00 22.03 H new ATOM 0 HG LEU A 72 -34.006 -1.733 -41.149 1.00 21.20 H new ATOM 0 HD11 LEU A 72 -35.912 -3.084 -41.928 1.00 32.32 H new ATOM 0 HD12 LEU A 72 -34.862 -2.585 -43.275 1.00 32.32 H new ATOM 0 HD13 LEU A 72 -34.782 -4.251 -42.655 1.00 32.32 H new ATOM 0 HD21 LEU A 72 -34.965 -3.465 -39.682 1.00 1.14 H new ATOM 0 HD22 LEU A 72 -33.799 -4.647 -40.321 1.00 1.14 H new ATOM 0 HD23 LEU A 72 -33.224 -3.243 -39.390 1.00 1.14 H new ATOM 794 N ASP A 73 -30.660 -0.933 -40.492 1.00 71.00 N ATOM 795 CA ASP A 73 -29.511 -0.648 -39.640 1.00 71.23 C ATOM 796 C ASP A 73 -29.301 -1.763 -38.620 1.00 54.11 C ATOM 797 O ASP A 73 -30.190 -2.582 -38.389 1.00 10.45 O ATOM 798 CB ASP A 73 -29.701 0.689 -38.922 1.00 22.42 C ATOM 799 CG ASP A 73 -29.456 1.875 -39.833 1.00 4.32 C ATOM 800 OD1 ASP A 73 -28.833 2.856 -39.375 1.00 4.40 O ATOM 801 OD2 ASP A 73 -29.886 1.823 -41.004 1.00 22.23 O ATOM 0 H ASP A 73 -31.563 -0.738 -40.061 1.00 71.00 H new ATOM 0 HA ASP A 73 -28.626 -0.589 -40.273 1.00 71.23 H new ATOM 0 HB2 ASP A 73 -30.714 0.744 -38.524 1.00 22.42 H new ATOM 0 HB3 ASP A 73 -29.021 0.741 -38.072 1.00 22.42 H new ATOM 806 N GLY A 74 -28.118 -1.788 -38.013 1.00 74.35 N ATOM 807 CA GLY A 74 -27.813 -2.807 -37.026 1.00 62.23 C ATOM 808 C GLY A 74 -27.348 -2.218 -35.709 1.00 50.34 C ATOM 809 O GLY A 74 -27.053 -1.025 -35.623 1.00 72.13 O ATOM 0 H GLY A 74 -27.366 -1.121 -38.187 1.00 74.35 H new ATOM 0 HA2 GLY A 74 -28.699 -3.419 -36.854 1.00 62.23 H new ATOM 0 HA3 GLY A 74 -27.040 -3.468 -37.418 1.00 62.23 H new ATOM 813 N THR A 75 -27.283 -3.054 -34.678 1.00 72.42 N ATOM 814 CA THR A 75 -26.854 -2.609 -33.359 1.00 31.15 C ATOM 815 C THR A 75 -25.363 -2.851 -33.155 1.00 1.13 C ATOM 816 O THR A 75 -24.710 -3.497 -33.975 1.00 34.41 O ATOM 817 CB THR A 75 -27.636 -3.326 -32.242 1.00 32.11 C ATOM 818 OG1 THR A 75 -28.638 -4.175 -32.813 1.00 21.21 O ATOM 819 CG2 THR A 75 -28.290 -2.320 -31.307 1.00 40.42 C ATOM 0 H THR A 75 -27.522 -4.044 -34.732 1.00 72.42 H new ATOM 0 HA THR A 75 -27.057 -1.539 -33.305 1.00 31.15 H new ATOM 0 HB THR A 75 -26.933 -3.929 -31.667 1.00 32.11 H new ATOM 0 HG1 THR A 75 -29.130 -4.628 -32.097 1.00 21.21 H new ATOM 0 HG21 THR A 75 -28.836 -2.850 -30.527 1.00 40.42 H new ATOM 0 HG22 THR A 75 -27.523 -1.694 -30.851 1.00 40.42 H new ATOM 0 HG23 THR A 75 -28.981 -1.694 -31.872 1.00 40.42 H new ATOM 827 N CYS A 76 -24.828 -2.329 -32.056 1.00 13.40 N ATOM 828 CA CYS A 76 -23.413 -2.488 -31.743 1.00 53.34 C ATOM 829 C CYS A 76 -23.228 -3.130 -30.372 1.00 31.14 C ATOM 830 O CYS A 76 -23.946 -2.812 -29.423 1.00 42.53 O ATOM 831 CB CYS A 76 -22.705 -1.132 -31.784 1.00 31.13 C ATOM 832 SG CYS A 76 -21.488 -0.969 -33.129 1.00 51.23 S ATOM 0 H CYS A 76 -25.354 -1.792 -31.367 1.00 13.40 H new ATOM 0 HA CYS A 76 -22.972 -3.144 -32.494 1.00 53.34 H new ATOM 0 HB2 CYS A 76 -23.453 -0.346 -31.888 1.00 31.13 H new ATOM 0 HB3 CYS A 76 -22.202 -0.968 -30.831 1.00 31.13 H new ATOM 837 N TYR A 77 -22.261 -4.035 -30.274 1.00 70.54 N ATOM 838 CA TYR A 77 -21.982 -4.724 -29.020 1.00 73.50 C ATOM 839 C TYR A 77 -20.481 -4.787 -28.755 1.00 13.14 C ATOM 840 O TYR A 77 -19.680 -4.931 -29.679 1.00 75.43 O ATOM 841 CB TYR A 77 -22.566 -6.138 -29.050 1.00 25.21 C ATOM 842 CG TYR A 77 -22.501 -6.848 -27.717 1.00 25.34 C ATOM 843 CD1 TYR A 77 -22.747 -6.166 -26.531 1.00 63.04 C ATOM 844 CD2 TYR A 77 -22.192 -8.201 -27.642 1.00 12.13 C ATOM 845 CE1 TYR A 77 -22.688 -6.810 -25.311 1.00 22.32 C ATOM 846 CE2 TYR A 77 -22.133 -8.854 -26.426 1.00 4.32 C ATOM 847 CZ TYR A 77 -22.381 -8.154 -25.263 1.00 61.22 C ATOM 848 OH TYR A 77 -22.321 -8.801 -24.050 1.00 11.41 O ATOM 0 H TYR A 77 -21.657 -4.309 -31.049 1.00 70.54 H new ATOM 0 HA TYR A 77 -22.451 -4.161 -28.213 1.00 73.50 H new ATOM 0 HB2 TYR A 77 -23.605 -6.086 -29.374 1.00 25.21 H new ATOM 0 HB3 TYR A 77 -22.029 -6.728 -29.793 1.00 25.21 H new ATOM 0 HD1 TYR A 77 -22.989 -5.114 -26.564 1.00 63.04 H new ATOM 0 HD2 TYR A 77 -21.995 -8.751 -28.550 1.00 12.13 H new ATOM 0 HE1 TYR A 77 -22.881 -6.264 -24.399 1.00 22.32 H new ATOM 0 HE2 TYR A 77 -21.894 -9.906 -26.386 1.00 4.32 H new ATOM 0 HH TYR A 77 -22.094 -9.744 -24.193 1.00 11.41 H new