USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 300 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 26 CYS SG : rot 99:sc= -2.67! USER MOD Set 1.2: A 29 CYS SG : rot -50:sc= -7.66! USER MOD Set 1.3: A 34 HIS : no HD1:sc= -3.46! K(o=-16!,f=-17) USER MOD Set 1.4: A 39 CYS SG : rot -167:sc= -2.52! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.0126 X(o=-0.013,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 25 GLN : amide:sc= -1.93! C(o=-1.9!,f=-2.3!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -158:sc= 0.0601 (180deg=-1.48) USER MOD Single : A 52 GLN : amide:sc=-0.00174 K(o=-0.0017,f=-1.2) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.0313 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 8 58.258 27.016 -20.227 1.00 0.00 N ATOM 93 CA LYS A 8 57.866 25.658 -19.887 1.00 0.00 C ATOM 94 C LYS A 8 56.656 25.700 -18.952 1.00 0.00 C ATOM 95 O LYS A 8 56.423 26.701 -18.277 1.00 0.00 O ATOM 96 CB LYS A 8 59.057 24.884 -19.316 1.00 0.00 C ATOM 97 CG LYS A 8 59.798 24.127 -20.421 1.00 0.00 C ATOM 98 CD LYS A 8 59.439 22.640 -20.401 1.00 0.00 C ATOM 99 CE LYS A 8 60.637 21.792 -19.967 1.00 0.00 C ATOM 100 NZ LYS A 8 60.429 21.263 -18.600 1.00 0.00 N ATOM 0 HA LYS A 8 57.560 25.115 -20.781 1.00 0.00 H new ATOM 0 HB2 LYS A 8 59.741 25.574 -18.821 1.00 0.00 H new ATOM 0 HB3 LYS A 8 58.710 24.181 -18.559 1.00 0.00 H new ATOM 0 HG2 LYS A 8 59.545 24.553 -21.392 1.00 0.00 H new ATOM 0 HG3 LYS A 8 60.874 24.247 -20.291 1.00 0.00 H new ATOM 0 HD2 LYS A 8 58.605 22.473 -19.720 1.00 0.00 H new ATOM 0 HD3 LYS A 8 59.109 22.329 -21.392 1.00 0.00 H new ATOM 0 HE2 LYS A 8 60.778 20.967 -20.665 1.00 0.00 H new ATOM 0 HE3 LYS A 8 61.546 22.393 -19.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 61.251 20.690 -18.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 60.317 22.055 -17.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 59.573 20.672 -18.583 1.00 0.00 H new ATOM 114 N GLN A 9 55.917 24.600 -18.943 1.00 0.00 N ATOM 115 CA GLN A 9 54.736 24.498 -18.103 1.00 0.00 C ATOM 116 C GLN A 9 54.609 23.084 -17.535 1.00 0.00 C ATOM 117 O GLN A 9 55.157 22.135 -18.093 1.00 0.00 O ATOM 118 CB GLN A 9 53.477 24.894 -18.877 1.00 0.00 C ATOM 119 CG GLN A 9 53.180 23.890 -19.992 1.00 0.00 C ATOM 120 CD GLN A 9 52.030 24.376 -20.876 1.00 0.00 C ATOM 121 OE1 GLN A 9 50.891 24.483 -20.453 1.00 0.00 O ATOM 122 NE2 GLN A 9 52.389 24.663 -22.124 1.00 0.00 N ATOM 0 H GLN A 9 56.114 23.771 -19.504 1.00 0.00 H new ATOM 0 HA GLN A 9 54.845 25.194 -17.271 1.00 0.00 H new ATOM 0 HB2 GLN A 9 52.628 24.947 -18.195 1.00 0.00 H new ATOM 0 HB3 GLN A 9 53.606 25.889 -19.303 1.00 0.00 H new ATOM 0 HG2 GLN A 9 54.073 23.741 -20.600 1.00 0.00 H new ATOM 0 HG3 GLN A 9 52.926 22.923 -19.557 1.00 0.00 H new ATOM 0 HE21 GLN A 9 53.361 24.551 -22.414 1.00 0.00 H new ATOM 0 HE22 GLN A 9 51.693 24.995 -22.791 1.00 0.00 H new ATOM 131 N ASP A 10 53.881 22.987 -16.431 1.00 0.00 N ATOM 132 CA ASP A 10 53.676 21.703 -15.782 1.00 0.00 C ATOM 133 C ASP A 10 52.290 21.681 -15.134 1.00 0.00 C ATOM 134 O ASP A 10 51.688 22.731 -14.911 1.00 0.00 O ATOM 135 CB ASP A 10 54.714 21.469 -14.684 1.00 0.00 C ATOM 136 CG ASP A 10 55.406 20.104 -14.729 1.00 0.00 C ATOM 137 OD1 ASP A 10 54.938 19.257 -15.520 1.00 0.00 O ATOM 138 OD2 ASP A 10 56.386 19.940 -13.972 1.00 0.00 O ATOM 0 H ASP A 10 53.427 23.776 -15.971 1.00 0.00 H new ATOM 0 HA ASP A 10 53.769 20.924 -16.538 1.00 0.00 H new ATOM 0 HB2 ASP A 10 55.474 22.247 -14.751 1.00 0.00 H new ATOM 0 HB3 ASP A 10 54.228 21.581 -13.715 1.00 0.00 H new ATOM 143 N ARG A 11 51.823 20.474 -14.849 1.00 0.00 N ATOM 144 CA ARG A 11 50.520 20.302 -14.230 1.00 0.00 C ATOM 145 C ARG A 11 50.644 19.473 -12.951 1.00 0.00 C ATOM 146 O ARG A 11 50.184 19.890 -11.889 1.00 0.00 O ATOM 147 CB ARG A 11 49.544 19.612 -15.185 1.00 0.00 C ATOM 148 CG ARG A 11 49.063 20.576 -16.270 1.00 0.00 C ATOM 149 CD ARG A 11 49.810 20.338 -17.585 1.00 0.00 C ATOM 150 NE ARG A 11 48.906 19.703 -18.571 1.00 0.00 N ATOM 151 CZ ARG A 11 47.950 20.358 -19.244 1.00 0.00 C ATOM 152 NH1 ARG A 11 47.766 21.669 -19.041 1.00 0.00 N ATOM 153 NH2 ARG A 11 47.177 19.700 -20.120 1.00 0.00 N ATOM 0 H ARG A 11 52.324 19.605 -15.036 1.00 0.00 H new ATOM 0 HA ARG A 11 50.135 21.293 -13.988 1.00 0.00 H new ATOM 0 HB2 ARG A 11 50.029 18.752 -15.647 1.00 0.00 H new ATOM 0 HB3 ARG A 11 48.689 19.233 -14.625 1.00 0.00 H new ATOM 0 HG2 ARG A 11 47.992 20.447 -16.427 1.00 0.00 H new ATOM 0 HG3 ARG A 11 49.216 21.604 -15.942 1.00 0.00 H new ATOM 0 HD2 ARG A 11 50.183 21.284 -17.977 1.00 0.00 H new ATOM 0 HD3 ARG A 11 50.677 19.701 -17.411 1.00 0.00 H new ATOM 0 HE ARG A 11 49.018 18.705 -18.749 1.00 0.00 H new ATOM 0 HH11 ARG A 11 48.354 22.169 -18.374 1.00 0.00 H new ATOM 0 HH12 ARG A 11 47.038 22.167 -19.553 1.00 0.00 H new ATOM 0 HH21 ARG A 11 47.317 18.701 -20.274 1.00 0.00 H new ATOM 0 HH22 ARG A 11 46.449 20.198 -20.632 1.00 0.00 H new ATOM 167 N GLN A 12 51.269 18.313 -13.094 1.00 0.00 N ATOM 168 CA GLN A 12 51.460 17.421 -11.963 1.00 0.00 C ATOM 169 C GLN A 12 50.108 16.958 -11.418 1.00 0.00 C ATOM 170 O GLN A 12 49.073 17.543 -11.735 1.00 0.00 O ATOM 171 CB GLN A 12 52.292 18.094 -10.869 1.00 0.00 C ATOM 172 CG GLN A 12 53.750 17.634 -10.928 1.00 0.00 C ATOM 173 CD GLN A 12 54.390 17.661 -9.538 1.00 0.00 C ATOM 174 OE1 GLN A 12 54.041 18.456 -8.682 1.00 0.00 O ATOM 175 NE2 GLN A 12 55.342 16.749 -9.364 1.00 0.00 N ATOM 0 H GLN A 12 51.650 17.970 -13.976 1.00 0.00 H new ATOM 0 HA GLN A 12 52.011 16.545 -12.305 1.00 0.00 H new ATOM 0 HB2 GLN A 12 52.244 19.177 -10.985 1.00 0.00 H new ATOM 0 HB3 GLN A 12 51.872 17.859 -9.891 1.00 0.00 H new ATOM 0 HG2 GLN A 12 53.800 16.624 -11.336 1.00 0.00 H new ATOM 0 HG3 GLN A 12 54.312 18.279 -11.604 1.00 0.00 H new ATOM 0 HE21 GLN A 12 55.585 16.114 -10.124 1.00 0.00 H new ATOM 0 HE22 GLN A 12 55.830 16.685 -8.470 1.00 0.00 H new ATOM 184 N GLY A 13 50.159 15.912 -10.606 1.00 0.00 N ATOM 185 CA GLY A 13 48.951 15.364 -10.013 1.00 0.00 C ATOM 186 C GLY A 13 48.720 15.936 -8.612 1.00 0.00 C ATOM 187 O GLY A 13 48.866 17.137 -8.396 1.00 0.00 O ATOM 0 H GLY A 13 51.019 15.429 -10.345 1.00 0.00 H new ATOM 0 HA2 GLY A 13 48.095 15.591 -10.648 1.00 0.00 H new ATOM 0 HA3 GLY A 13 49.029 14.278 -9.958 1.00 0.00 H new ATOM 191 N GLY A 14 48.364 15.046 -7.698 1.00 0.00 N ATOM 192 CA GLY A 14 48.112 15.446 -6.324 1.00 0.00 C ATOM 193 C GLY A 14 47.966 14.224 -5.415 1.00 0.00 C ATOM 194 O GLY A 14 47.981 13.089 -5.887 1.00 0.00 O ATOM 0 H GLY A 14 48.244 14.050 -7.882 1.00 0.00 H new ATOM 0 HA2 GLY A 14 48.930 16.073 -5.968 1.00 0.00 H new ATOM 0 HA3 GLY A 14 47.205 16.049 -6.277 1.00 0.00 H new ATOM 198 N GLU A 15 47.827 14.498 -4.126 1.00 0.00 N ATOM 199 CA GLU A 15 47.680 13.435 -3.146 1.00 0.00 C ATOM 200 C GLU A 15 47.088 13.989 -1.848 1.00 0.00 C ATOM 201 O GLU A 15 46.836 15.187 -1.738 1.00 0.00 O ATOM 202 CB GLU A 15 49.016 12.738 -2.887 1.00 0.00 C ATOM 203 CG GLU A 15 49.131 11.449 -3.704 1.00 0.00 C ATOM 204 CD GLU A 15 50.511 11.334 -4.355 1.00 0.00 C ATOM 205 OE1 GLU A 15 50.803 12.186 -5.222 1.00 0.00 O ATOM 206 OE2 GLU A 15 51.242 10.397 -3.970 1.00 0.00 O ATOM 0 H GLU A 15 47.813 15.441 -3.737 1.00 0.00 H new ATOM 0 HA GLU A 15 46.993 12.690 -3.547 1.00 0.00 H new ATOM 0 HB2 GLU A 15 49.836 13.409 -3.143 1.00 0.00 H new ATOM 0 HB3 GLU A 15 49.111 12.509 -1.825 1.00 0.00 H new ATOM 0 HG2 GLU A 15 48.957 10.588 -3.058 1.00 0.00 H new ATOM 0 HG3 GLU A 15 48.359 11.432 -4.474 1.00 0.00 H new ATOM 332 N ASP A 22 49.357 20.151 10.866 1.00 0.00 N ATOM 333 CA ASP A 22 48.747 20.732 12.051 1.00 0.00 C ATOM 334 C ASP A 22 47.807 21.864 11.633 1.00 0.00 C ATOM 335 O ASP A 22 47.965 22.442 10.558 1.00 0.00 O ATOM 336 CB ASP A 22 49.808 21.318 12.983 1.00 0.00 C ATOM 337 CG ASP A 22 50.227 20.408 14.141 1.00 0.00 C ATOM 338 OD1 ASP A 22 50.714 19.297 13.841 1.00 0.00 O ATOM 339 OD2 ASP A 22 50.050 20.846 15.298 1.00 0.00 O ATOM 0 HA ASP A 22 48.204 19.944 12.572 1.00 0.00 H new ATOM 0 HB2 ASP A 22 50.692 21.562 12.394 1.00 0.00 H new ATOM 0 HB3 ASP A 22 49.431 22.254 13.395 1.00 0.00 H new ATOM 344 N ARG A 23 46.849 22.146 12.503 1.00 0.00 N ATOM 345 CA ARG A 23 45.883 23.198 12.238 1.00 0.00 C ATOM 346 C ARG A 23 46.581 24.559 12.187 1.00 0.00 C ATOM 347 O ARG A 23 45.981 25.554 11.784 1.00 0.00 O ATOM 348 CB ARG A 23 44.795 23.232 13.314 1.00 0.00 C ATOM 349 CG ARG A 23 43.546 23.956 12.808 1.00 0.00 C ATOM 350 CD ARG A 23 42.918 23.209 11.629 1.00 0.00 C ATOM 351 NE ARG A 23 41.481 22.971 11.888 1.00 0.00 N ATOM 352 CZ ARG A 23 40.563 22.797 10.927 1.00 0.00 C ATOM 353 NH1 ARG A 23 40.928 22.833 9.638 1.00 0.00 N ATOM 354 NH2 ARG A 23 39.282 22.587 11.256 1.00 0.00 N ATOM 0 H ARG A 23 46.721 21.664 13.393 1.00 0.00 H new ATOM 0 HA ARG A 23 45.419 22.986 11.275 1.00 0.00 H new ATOM 0 HB2 ARG A 23 44.536 22.214 13.607 1.00 0.00 H new ATOM 0 HB3 ARG A 23 45.175 23.733 14.204 1.00 0.00 H new ATOM 0 HG2 ARG A 23 42.820 24.043 13.616 1.00 0.00 H new ATOM 0 HG3 ARG A 23 43.807 24.969 12.503 1.00 0.00 H new ATOM 0 HD2 ARG A 23 43.040 23.789 10.714 1.00 0.00 H new ATOM 0 HD3 ARG A 23 43.430 22.259 11.475 1.00 0.00 H new ATOM 0 HE ARG A 23 41.169 22.937 12.859 1.00 0.00 H new ATOM 0 HH11 ARG A 23 41.904 22.993 9.389 1.00 0.00 H new ATOM 0 HH12 ARG A 23 40.230 22.701 8.906 1.00 0.00 H new ATOM 0 HH21 ARG A 23 39.005 22.560 12.237 1.00 0.00 H new ATOM 0 HH22 ARG A 23 38.583 22.455 10.525 1.00 0.00 H new ATOM 368 N ASP A 24 47.840 24.558 12.600 1.00 0.00 N ATOM 369 CA ASP A 24 48.626 25.781 12.607 1.00 0.00 C ATOM 370 C ASP A 24 49.925 25.550 11.831 1.00 0.00 C ATOM 371 O ASP A 24 50.946 26.172 12.124 1.00 0.00 O ATOM 372 CB ASP A 24 48.994 26.192 14.034 1.00 0.00 C ATOM 373 CG ASP A 24 47.806 26.370 14.982 1.00 0.00 C ATOM 374 OD1 ASP A 24 46.745 26.805 14.486 1.00 0.00 O ATOM 375 OD2 ASP A 24 47.987 26.069 16.181 1.00 0.00 O ATOM 0 H ASP A 24 48.335 23.730 12.932 1.00 0.00 H new ATOM 0 HA ASP A 24 48.029 26.569 12.149 1.00 0.00 H new ATOM 0 HB2 ASP A 24 49.663 25.440 14.452 1.00 0.00 H new ATOM 0 HB3 ASP A 24 49.551 27.128 13.994 1.00 0.00 H new ATOM 380 N GLN A 25 49.845 24.655 10.858 1.00 0.00 N ATOM 381 CA GLN A 25 51.001 24.334 10.039 1.00 0.00 C ATOM 382 C GLN A 25 50.717 24.656 8.570 1.00 0.00 C ATOM 383 O GLN A 25 49.615 25.082 8.226 1.00 0.00 O ATOM 384 CB GLN A 25 51.406 22.870 10.210 1.00 0.00 C ATOM 385 CG GLN A 25 52.540 22.730 11.229 1.00 0.00 C ATOM 386 CD GLN A 25 52.887 21.259 11.465 1.00 0.00 C ATOM 387 OE1 GLN A 25 52.197 20.353 11.025 1.00 0.00 O ATOM 388 NE2 GLN A 25 53.993 21.071 12.179 1.00 0.00 N ATOM 0 H GLN A 25 48.997 24.142 10.618 1.00 0.00 H new ATOM 0 HA GLN A 25 51.838 24.949 10.371 1.00 0.00 H new ATOM 0 HB2 GLN A 25 50.545 22.287 10.536 1.00 0.00 H new ATOM 0 HB3 GLN A 25 51.722 22.462 9.250 1.00 0.00 H new ATOM 0 HG2 GLN A 25 53.422 23.263 10.873 1.00 0.00 H new ATOM 0 HG3 GLN A 25 52.247 23.194 12.171 1.00 0.00 H new ATOM 0 HE21 GLN A 25 54.524 21.873 12.517 1.00 0.00 H new ATOM 0 HE22 GLN A 25 54.310 20.124 12.388 1.00 0.00 H new ATOM 397 N CYS A 26 51.729 24.439 7.743 1.00 0.00 N ATOM 398 CA CYS A 26 51.601 24.700 6.319 1.00 0.00 C ATOM 399 C CYS A 26 51.322 23.373 5.611 1.00 0.00 C ATOM 400 O CYS A 26 51.998 22.378 5.863 1.00 0.00 O ATOM 401 CB CYS A 26 52.842 25.398 5.758 1.00 0.00 C ATOM 402 SG CYS A 26 52.555 25.882 4.018 1.00 0.00 S ATOM 0 H CYS A 26 52.641 24.085 8.032 1.00 0.00 H new ATOM 0 HA CYS A 26 50.771 25.385 6.145 1.00 0.00 H new ATOM 0 HB2 CYS A 26 53.075 26.279 6.356 1.00 0.00 H new ATOM 0 HB3 CYS A 26 53.703 24.733 5.822 1.00 0.00 H new ATOM 0 HG CYS A 26 52.227 27.139 3.966 1.00 0.00 H new ATOM 407 N ALA A 27 50.327 23.403 4.737 1.00 0.00 N ATOM 408 CA ALA A 27 49.950 22.215 3.991 1.00 0.00 C ATOM 409 C ALA A 27 50.688 22.206 2.650 1.00 0.00 C ATOM 410 O ALA A 27 50.256 21.549 1.705 1.00 0.00 O ATOM 411 CB ALA A 27 48.430 22.179 3.819 1.00 0.00 C ATOM 0 H ALA A 27 49.770 24.232 4.529 1.00 0.00 H new ATOM 0 HA ALA A 27 50.238 21.314 4.533 1.00 0.00 H new ATOM 0 HB1 ALA A 27 48.148 21.287 3.259 1.00 0.00 H new ATOM 0 HB2 ALA A 27 47.953 22.158 4.799 1.00 0.00 H new ATOM 0 HB3 ALA A 27 48.104 23.066 3.276 1.00 0.00 H new ATOM 417 N TYR A 28 51.789 22.942 2.612 1.00 0.00 N ATOM 418 CA TYR A 28 52.591 23.026 1.403 1.00 0.00 C ATOM 419 C TYR A 28 54.035 22.597 1.672 1.00 0.00 C ATOM 420 O TYR A 28 54.523 21.638 1.076 1.00 0.00 O ATOM 421 CB TYR A 28 52.579 24.501 0.991 1.00 0.00 C ATOM 422 CG TYR A 28 53.119 24.757 -0.417 1.00 0.00 C ATOM 423 CD1 TYR A 28 54.469 24.628 -0.671 1.00 0.00 C ATOM 424 CD2 TYR A 28 52.256 25.118 -1.432 1.00 0.00 C ATOM 425 CE1 TYR A 28 54.978 24.870 -1.997 1.00 0.00 C ATOM 426 CE2 TYR A 28 52.765 25.360 -2.757 1.00 0.00 C ATOM 427 CZ TYR A 28 54.101 25.223 -2.974 1.00 0.00 C ATOM 428 OH TYR A 28 54.581 25.452 -4.226 1.00 0.00 O ATOM 0 H TYR A 28 52.145 23.485 3.399 1.00 0.00 H new ATOM 0 HA TYR A 28 52.189 22.372 0.630 1.00 0.00 H new ATOM 0 HB2 TYR A 28 51.557 24.876 1.051 1.00 0.00 H new ATOM 0 HB3 TYR A 28 53.171 25.072 1.706 1.00 0.00 H new ATOM 0 HD1 TYR A 28 55.144 24.346 0.124 1.00 0.00 H new ATOM 0 HD2 TYR A 28 51.199 25.219 -1.232 1.00 0.00 H new ATOM 0 HE1 TYR A 28 56.032 24.773 -2.210 1.00 0.00 H new ATOM 0 HE2 TYR A 28 52.101 25.644 -3.560 1.00 0.00 H new ATOM 0 HH TYR A 28 53.841 25.694 -4.821 1.00 0.00 H new ATOM 438 N CYS A 29 54.678 23.328 2.572 1.00 0.00 N ATOM 439 CA CYS A 29 56.056 23.034 2.928 1.00 0.00 C ATOM 440 C CYS A 29 56.058 22.272 4.254 1.00 0.00 C ATOM 441 O CYS A 29 57.004 21.545 4.555 1.00 0.00 O ATOM 442 CB CYS A 29 56.906 24.305 2.997 1.00 0.00 C ATOM 443 SG CYS A 29 56.207 25.456 4.235 1.00 0.00 S ATOM 0 H CYS A 29 54.270 24.123 3.065 1.00 0.00 H new ATOM 0 HA CYS A 29 56.510 22.414 2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 29 57.933 24.052 3.262 1.00 0.00 H new ATOM 0 HB3 CYS A 29 56.938 24.785 2.019 1.00 0.00 H new ATOM 0 HG CYS A 29 54.933 25.603 4.021 1.00 0.00 H new ATOM 448 N LYS A 30 54.989 22.465 5.012 1.00 0.00 N ATOM 449 CA LYS A 30 54.856 21.805 6.300 1.00 0.00 C ATOM 450 C LYS A 30 55.214 22.792 7.413 1.00 0.00 C ATOM 451 O LYS A 30 54.753 22.652 8.545 1.00 0.00 O ATOM 452 CB LYS A 30 55.681 20.517 6.330 1.00 0.00 C ATOM 453 CG LYS A 30 55.363 19.634 5.123 1.00 0.00 C ATOM 454 CD LYS A 30 54.394 18.513 5.504 1.00 0.00 C ATOM 455 CE LYS A 30 53.370 18.271 4.394 1.00 0.00 C ATOM 456 NZ LYS A 30 53.769 17.113 3.563 1.00 0.00 N ATOM 0 H LYS A 30 54.207 23.069 4.759 1.00 0.00 H new ATOM 0 HA LYS A 30 53.823 21.498 6.466 1.00 0.00 H new ATOM 0 HB2 LYS A 30 56.743 20.761 6.336 1.00 0.00 H new ATOM 0 HB3 LYS A 30 55.474 19.970 7.250 1.00 0.00 H new ATOM 0 HG2 LYS A 30 54.929 20.241 4.328 1.00 0.00 H new ATOM 0 HG3 LYS A 30 56.284 19.205 4.729 1.00 0.00 H new ATOM 0 HD2 LYS A 30 54.951 17.596 5.696 1.00 0.00 H new ATOM 0 HD3 LYS A 30 53.878 18.772 6.429 1.00 0.00 H new ATOM 0 HE2 LYS A 30 52.388 18.091 4.831 1.00 0.00 H new ATOM 0 HE3 LYS A 30 53.284 19.161 3.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 53.063 16.963 2.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 54.697 17.299 3.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 53.828 16.262 4.158 1.00 0.00 H new ATOM 470 N GLU A 31 56.034 23.768 7.053 1.00 0.00 N ATOM 471 CA GLU A 31 56.460 24.778 8.007 1.00 0.00 C ATOM 472 C GLU A 31 55.297 25.169 8.922 1.00 0.00 C ATOM 473 O GLU A 31 54.163 25.307 8.464 1.00 0.00 O ATOM 474 CB GLU A 31 57.028 26.005 7.291 1.00 0.00 C ATOM 475 CG GLU A 31 58.505 25.801 6.943 1.00 0.00 C ATOM 476 CD GLU A 31 58.662 24.857 5.749 1.00 0.00 C ATOM 477 OE1 GLU A 31 58.472 23.639 5.959 1.00 0.00 O ATOM 478 OE2 GLU A 31 58.969 25.375 4.654 1.00 0.00 O ATOM 0 H GLU A 31 56.415 23.881 6.114 1.00 0.00 H new ATOM 0 HA GLU A 31 57.255 24.355 8.621 1.00 0.00 H new ATOM 0 HB2 GLU A 31 56.459 26.195 6.381 1.00 0.00 H new ATOM 0 HB3 GLU A 31 56.918 26.884 7.926 1.00 0.00 H new ATOM 0 HG2 GLU A 31 58.964 26.763 6.714 1.00 0.00 H new ATOM 0 HG3 GLU A 31 59.032 25.393 7.805 1.00 0.00 H new ATOM 485 N LYS A 32 55.617 25.335 10.196 1.00 0.00 N ATOM 486 CA LYS A 32 54.614 25.706 11.178 1.00 0.00 C ATOM 487 C LYS A 32 54.633 27.222 11.374 1.00 0.00 C ATOM 488 O LYS A 32 55.699 27.821 11.508 1.00 0.00 O ATOM 489 CB LYS A 32 54.814 24.916 12.474 1.00 0.00 C ATOM 490 CG LYS A 32 53.790 25.331 13.533 1.00 0.00 C ATOM 491 CD LYS A 32 53.631 24.244 14.597 1.00 0.00 C ATOM 492 CE LYS A 32 52.970 24.804 15.858 1.00 0.00 C ATOM 493 NZ LYS A 32 53.187 23.894 17.005 1.00 0.00 N ATOM 0 H LYS A 32 56.558 25.219 10.571 1.00 0.00 H new ATOM 0 HA LYS A 32 53.618 25.443 10.822 1.00 0.00 H new ATOM 0 HB2 LYS A 32 54.721 23.849 12.272 1.00 0.00 H new ATOM 0 HB3 LYS A 32 55.822 25.082 12.853 1.00 0.00 H new ATOM 0 HG2 LYS A 32 54.105 26.262 14.004 1.00 0.00 H new ATOM 0 HG3 LYS A 32 52.828 25.524 13.058 1.00 0.00 H new ATOM 0 HD2 LYS A 32 53.030 23.426 14.200 1.00 0.00 H new ATOM 0 HD3 LYS A 32 54.608 23.829 14.847 1.00 0.00 H new ATOM 0 HE2 LYS A 32 53.380 25.788 16.084 1.00 0.00 H new ATOM 0 HE3 LYS A 32 51.901 24.936 15.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 52.732 24.289 17.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 52.774 22.963 16.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 54.207 23.789 17.177 1.00 0.00 H new ATOM 507 N GLY A 33 53.441 27.802 11.383 1.00 0.00 N ATOM 508 CA GLY A 33 53.309 29.238 11.559 1.00 0.00 C ATOM 509 C GLY A 33 52.415 29.843 10.474 1.00 0.00 C ATOM 510 O GLY A 33 51.480 30.582 10.776 1.00 0.00 O ATOM 0 H GLY A 33 52.558 27.303 11.271 1.00 0.00 H new ATOM 0 HA2 GLY A 33 52.889 29.451 12.542 1.00 0.00 H new ATOM 0 HA3 GLY A 33 54.294 29.704 11.526 1.00 0.00 H new ATOM 514 N HIS A 34 52.735 29.506 9.233 1.00 0.00 N ATOM 515 CA HIS A 34 51.973 30.007 8.102 1.00 0.00 C ATOM 516 C HIS A 34 51.222 28.852 7.436 1.00 0.00 C ATOM 517 O HIS A 34 51.626 27.695 7.554 1.00 0.00 O ATOM 518 CB HIS A 34 52.878 30.765 7.129 1.00 0.00 C ATOM 519 CG HIS A 34 53.789 29.875 6.318 1.00 0.00 C ATOM 520 ND1 HIS A 34 55.117 29.664 6.644 1.00 0.00 N ATOM 521 CD2 HIS A 34 53.548 29.144 5.191 1.00 0.00 C ATOM 522 CE1 HIS A 34 55.643 28.842 5.748 1.00 0.00 C ATOM 523 NE2 HIS A 34 54.669 28.521 4.848 1.00 0.00 N ATOM 0 H HIS A 34 53.511 28.892 8.986 1.00 0.00 H new ATOM 0 HA HIS A 34 51.230 30.725 8.450 1.00 0.00 H new ATOM 0 HB2 HIS A 34 52.256 31.347 6.449 1.00 0.00 H new ATOM 0 HB3 HIS A 34 53.486 31.474 7.691 1.00 0.00 H new ATOM 0 HD2 HIS A 34 52.606 29.083 4.667 1.00 0.00 H new ATOM 0 HE1 HIS A 34 56.663 28.488 5.733 1.00 0.00 H new ATOM 0 HE2 HIS A 34 54.783 27.904 4.044 1.00 0.00 H new ATOM 531 N TRP A 35 50.145 29.204 6.751 1.00 0.00 N ATOM 532 CA TRP A 35 49.336 28.210 6.066 1.00 0.00 C ATOM 533 C TRP A 35 49.802 28.142 4.610 1.00 0.00 C ATOM 534 O TRP A 35 50.544 29.009 4.151 1.00 0.00 O ATOM 535 CB TRP A 35 47.846 28.530 6.201 1.00 0.00 C ATOM 536 CG TRP A 35 47.166 27.838 7.384 1.00 0.00 C ATOM 537 CD1 TRP A 35 47.576 27.792 8.659 1.00 0.00 C ATOM 538 CD2 TRP A 35 45.931 27.093 7.352 1.00 0.00 C ATOM 539 NE1 TRP A 35 46.700 27.072 9.447 1.00 0.00 N ATOM 540 CE2 TRP A 35 45.668 26.634 8.626 1.00 0.00 C ATOM 541 CE3 TRP A 35 45.065 26.813 6.279 1.00 0.00 C ATOM 542 CZ2 TRP A 35 44.540 25.870 8.948 1.00 0.00 C ATOM 543 CZ3 TRP A 35 43.943 26.049 6.618 1.00 0.00 C ATOM 544 CH2 TRP A 35 43.663 25.580 7.896 1.00 0.00 C ATOM 0 H TRP A 35 49.813 30.164 6.655 1.00 0.00 H new ATOM 0 HA TRP A 35 49.466 27.227 6.520 1.00 0.00 H new ATOM 0 HB2 TRP A 35 47.724 29.608 6.305 1.00 0.00 H new ATOM 0 HB3 TRP A 35 47.338 28.239 5.282 1.00 0.00 H new ATOM 0 HD1 TRP A 35 48.478 28.259 9.024 1.00 0.00 H new ATOM 0 HE1 TRP A 35 46.793 26.894 10.447 1.00 0.00 H new ATOM 0 HE3 TRP A 35 45.252 27.160 5.274 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 44.356 25.523 9.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 43.245 25.806 5.831 1.00 0.00 H new ATOM 0 HH2 TRP A 35 42.773 24.995 8.077 1.00 0.00 H new ATOM 555 N ALA A 36 49.348 27.103 3.925 1.00 0.00 N ATOM 556 CA ALA A 36 49.710 26.910 2.531 1.00 0.00 C ATOM 557 C ALA A 36 49.251 28.121 1.717 1.00 0.00 C ATOM 558 O ALA A 36 49.925 28.532 0.773 1.00 0.00 O ATOM 559 CB ALA A 36 49.103 25.601 2.023 1.00 0.00 C ATOM 0 H ALA A 36 48.733 26.386 4.309 1.00 0.00 H new ATOM 0 HA ALA A 36 50.792 26.831 2.422 1.00 0.00 H new ATOM 0 HB1 ALA A 36 49.374 25.456 0.977 1.00 0.00 H new ATOM 0 HB2 ALA A 36 49.484 24.769 2.616 1.00 0.00 H new ATOM 0 HB3 ALA A 36 48.018 25.644 2.114 1.00 0.00 H new ATOM 565 N LYS A 37 48.107 28.659 2.112 1.00 0.00 N ATOM 566 CA LYS A 37 47.549 29.815 1.430 1.00 0.00 C ATOM 567 C LYS A 37 48.451 31.028 1.672 1.00 0.00 C ATOM 568 O LYS A 37 48.258 32.080 1.064 1.00 0.00 O ATOM 569 CB LYS A 37 46.095 30.037 1.852 1.00 0.00 C ATOM 570 CG LYS A 37 45.151 29.125 1.067 1.00 0.00 C ATOM 571 CD LYS A 37 44.964 27.784 1.779 1.00 0.00 C ATOM 572 CE LYS A 37 44.811 26.644 0.770 1.00 0.00 C ATOM 573 NZ LYS A 37 44.083 25.508 1.379 1.00 0.00 N ATOM 0 H LYS A 37 47.551 28.316 2.895 1.00 0.00 H new ATOM 0 HA LYS A 37 47.522 29.646 0.354 1.00 0.00 H new ATOM 0 HB2 LYS A 37 45.989 29.844 2.919 1.00 0.00 H new ATOM 0 HB3 LYS A 37 45.820 31.079 1.688 1.00 0.00 H new ATOM 0 HG2 LYS A 37 44.184 29.614 0.946 1.00 0.00 H new ATOM 0 HG3 LYS A 37 45.551 28.957 0.067 1.00 0.00 H new ATOM 0 HD2 LYS A 37 45.819 27.589 2.426 1.00 0.00 H new ATOM 0 HD3 LYS A 37 44.083 27.828 2.420 1.00 0.00 H new ATOM 0 HE2 LYS A 37 44.274 26.998 -0.110 1.00 0.00 H new ATOM 0 HE3 LYS A 37 45.794 26.315 0.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 43.988 24.743 0.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 44.611 25.160 2.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 43.138 25.822 1.680 1.00 0.00 H new ATOM 587 N ASP A 38 49.416 30.840 2.560 1.00 0.00 N ATOM 588 CA ASP A 38 50.347 31.906 2.888 1.00 0.00 C ATOM 589 C ASP A 38 51.777 31.362 2.833 1.00 0.00 C ATOM 590 O ASP A 38 52.663 31.866 3.521 1.00 0.00 O ATOM 591 CB ASP A 38 50.099 32.439 4.301 1.00 0.00 C ATOM 592 CG ASP A 38 50.102 33.963 4.427 1.00 0.00 C ATOM 593 OD1 ASP A 38 49.206 34.584 3.816 1.00 0.00 O ATOM 594 OD2 ASP A 38 50.999 34.473 5.131 1.00 0.00 O ATOM 0 H ASP A 38 49.573 29.966 3.062 1.00 0.00 H new ATOM 0 HA ASP A 38 50.204 32.712 2.168 1.00 0.00 H new ATOM 0 HB2 ASP A 38 49.138 32.062 4.652 1.00 0.00 H new ATOM 0 HB3 ASP A 38 50.862 32.033 4.965 1.00 0.00 H new ATOM 599 N CYS A 39 51.956 30.341 2.008 1.00 0.00 N ATOM 600 CA CYS A 39 53.262 29.724 1.854 1.00 0.00 C ATOM 601 C CYS A 39 54.117 30.626 0.962 1.00 0.00 C ATOM 602 O CYS A 39 53.662 31.079 -0.087 1.00 0.00 O ATOM 603 CB CYS A 39 53.154 28.305 1.294 1.00 0.00 C ATOM 604 SG CYS A 39 54.775 27.461 1.409 1.00 0.00 S ATOM 0 H CYS A 39 51.218 29.926 1.439 1.00 0.00 H new ATOM 0 HA CYS A 39 53.737 29.624 2.830 1.00 0.00 H new ATOM 0 HB2 CYS A 39 52.402 27.743 1.848 1.00 0.00 H new ATOM 0 HB3 CYS A 39 52.825 28.339 0.255 1.00 0.00 H new ATOM 0 HG CYS A 39 54.754 26.380 0.687 1.00 0.00 H new ATOM 609 N PRO A 40 55.374 30.866 1.422 1.00 0.00 N ATOM 610 CA PRO A 40 56.297 31.706 0.678 1.00 0.00 C ATOM 611 C PRO A 40 56.850 30.966 -0.542 1.00 0.00 C ATOM 612 O PRO A 40 57.664 31.509 -1.285 1.00 0.00 O ATOM 613 CB PRO A 40 57.375 32.090 1.679 1.00 0.00 C ATOM 614 CG PRO A 40 57.270 31.081 2.811 1.00 0.00 C ATOM 615 CD PRO A 40 55.947 30.348 2.661 1.00 0.00 C ATOM 0 HA PRO A 40 55.819 32.595 0.268 1.00 0.00 H new ATOM 0 HB2 PRO A 40 58.363 32.060 1.220 1.00 0.00 H new ATOM 0 HB3 PRO A 40 57.224 33.105 2.045 1.00 0.00 H new ATOM 0 HG2 PRO A 40 58.102 30.378 2.774 1.00 0.00 H new ATOM 0 HG3 PRO A 40 57.320 31.584 3.777 1.00 0.00 H new ATOM 0 HD2 PRO A 40 56.096 29.270 2.608 1.00 0.00 H new ATOM 0 HD3 PRO A 40 55.291 30.538 3.510 1.00 0.00 H new ATOM 623 N LYS A 41 56.383 29.738 -0.710 1.00 0.00 N ATOM 624 CA LYS A 41 56.819 28.918 -1.826 1.00 0.00 C ATOM 625 C LYS A 41 55.917 29.183 -3.033 1.00 0.00 C ATOM 626 O LYS A 41 56.317 28.957 -4.174 1.00 0.00 O ATOM 627 CB LYS A 41 56.881 27.445 -1.418 1.00 0.00 C ATOM 628 CG LYS A 41 58.301 26.892 -1.572 1.00 0.00 C ATOM 629 CD LYS A 41 58.614 25.875 -0.473 1.00 0.00 C ATOM 630 CE LYS A 41 58.497 26.510 0.914 1.00 0.00 C ATOM 631 NZ LYS A 41 59.316 25.767 1.897 1.00 0.00 N ATOM 0 H LYS A 41 55.706 29.291 -0.091 1.00 0.00 H new ATOM 0 HA LYS A 41 57.834 29.187 -2.120 1.00 0.00 H new ATOM 0 HB2 LYS A 41 56.555 27.336 -0.384 1.00 0.00 H new ATOM 0 HB3 LYS A 41 56.192 26.865 -2.032 1.00 0.00 H new ATOM 0 HG2 LYS A 41 58.408 26.421 -2.549 1.00 0.00 H new ATOM 0 HG3 LYS A 41 59.020 27.710 -1.531 1.00 0.00 H new ATOM 0 HD2 LYS A 41 57.929 25.031 -0.549 1.00 0.00 H new ATOM 0 HD3 LYS A 41 59.621 25.482 -0.613 1.00 0.00 H new ATOM 0 HE2 LYS A 41 58.823 27.549 0.873 1.00 0.00 H new ATOM 0 HE3 LYS A 41 57.454 26.515 1.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 58.958 25.950 2.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 59.261 24.748 1.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 60.306 26.080 1.831 1.00 0.00 H new ATOM 667 N PRO A 43 54.680 30.367 -6.005 1.00 0.00 N ATOM 668 CA PRO A 43 55.285 31.160 -7.061 1.00 0.00 C ATOM 669 C PRO A 43 54.257 32.098 -7.700 1.00 0.00 C ATOM 670 O PRO A 43 53.080 32.068 -7.345 1.00 0.00 O ATOM 671 CB PRO A 43 55.851 30.145 -8.040 1.00 0.00 C ATOM 672 CG PRO A 43 55.143 28.835 -7.738 1.00 0.00 C ATOM 673 CD PRO A 43 54.446 28.980 -6.395 1.00 0.00 C ATOM 0 HA PRO A 43 56.071 31.820 -6.694 1.00 0.00 H new ATOM 0 HB2 PRO A 43 55.675 30.456 -9.070 1.00 0.00 H new ATOM 0 HB3 PRO A 43 56.929 30.043 -7.917 1.00 0.00 H new ATOM 0 HG2 PRO A 43 54.420 28.603 -8.520 1.00 0.00 H new ATOM 0 HG3 PRO A 43 55.858 28.012 -7.710 1.00 0.00 H new ATOM 0 HD2 PRO A 43 53.380 28.766 -6.477 1.00 0.00 H new ATOM 0 HD3 PRO A 43 54.855 28.287 -5.660 1.00 0.00 H new ATOM 681 N ARG A 44 54.741 32.907 -8.630 1.00 0.00 N ATOM 682 CA ARG A 44 53.879 33.851 -9.321 1.00 0.00 C ATOM 683 C ARG A 44 54.377 34.076 -10.751 1.00 0.00 C ATOM 684 O ARG A 44 55.555 34.358 -10.965 1.00 0.00 O ATOM 685 CB ARG A 44 53.832 35.193 -8.588 1.00 0.00 C ATOM 686 CG ARG A 44 52.461 35.854 -8.741 1.00 0.00 C ATOM 687 CD ARG A 44 52.596 37.277 -9.285 1.00 0.00 C ATOM 688 NE ARG A 44 52.485 38.255 -8.180 1.00 0.00 N ATOM 689 CZ ARG A 44 52.988 39.497 -8.221 1.00 0.00 C ATOM 690 NH1 ARG A 44 53.639 39.920 -9.314 1.00 0.00 N ATOM 691 NH2 ARG A 44 52.839 40.316 -7.171 1.00 0.00 N ATOM 0 H ARG A 44 55.718 32.929 -8.921 1.00 0.00 H new ATOM 0 HA ARG A 44 52.875 33.427 -9.344 1.00 0.00 H new ATOM 0 HB2 ARG A 44 54.051 35.042 -7.531 1.00 0.00 H new ATOM 0 HB3 ARG A 44 54.604 35.854 -8.982 1.00 0.00 H new ATOM 0 HG2 ARG A 44 51.841 35.261 -9.413 1.00 0.00 H new ATOM 0 HG3 ARG A 44 51.954 35.876 -7.776 1.00 0.00 H new ATOM 0 HD2 ARG A 44 53.556 37.393 -9.789 1.00 0.00 H new ATOM 0 HD3 ARG A 44 51.821 37.466 -10.028 1.00 0.00 H new ATOM 0 HE ARG A 44 51.995 37.966 -7.334 1.00 0.00 H new ATOM 0 HH11 ARG A 44 53.751 39.297 -10.114 1.00 0.00 H new ATOM 0 HH12 ARG A 44 54.022 40.865 -9.346 1.00 0.00 H new ATOM 0 HH21 ARG A 44 52.343 39.995 -6.340 1.00 0.00 H new ATOM 0 HH22 ARG A 44 53.222 41.261 -7.203 1.00 0.00 H new ATOM 705 N GLY A 45 53.454 33.943 -11.692 1.00 0.00 N ATOM 706 CA GLY A 45 53.784 34.128 -13.095 1.00 0.00 C ATOM 707 C GLY A 45 52.943 35.246 -13.713 1.00 0.00 C ATOM 708 O GLY A 45 52.091 35.829 -13.045 1.00 0.00 O ATOM 0 H GLY A 45 52.478 33.709 -11.511 1.00 0.00 H new ATOM 0 HA2 GLY A 45 54.843 34.367 -13.195 1.00 0.00 H new ATOM 0 HA3 GLY A 45 53.615 33.198 -13.638 1.00 0.00 H new ATOM 712 N PRO A 46 53.217 35.517 -15.017 1.00 0.00 N ATOM 713 CA PRO A 46 54.242 34.780 -15.736 1.00 0.00 C ATOM 714 C PRO A 46 55.641 35.229 -15.312 1.00 0.00 C ATOM 715 O PRO A 46 56.489 34.402 -14.981 1.00 0.00 O ATOM 716 CB PRO A 46 53.955 35.038 -17.206 1.00 0.00 C ATOM 717 CG PRO A 46 53.075 36.277 -17.247 1.00 0.00 C ATOM 718 CD PRO A 46 52.563 36.532 -15.839 1.00 0.00 C ATOM 0 HA PRO A 46 54.219 33.712 -15.521 1.00 0.00 H new ATOM 0 HB2 PRO A 46 54.879 35.196 -17.762 1.00 0.00 H new ATOM 0 HB3 PRO A 46 53.451 34.185 -17.661 1.00 0.00 H new ATOM 0 HG2 PRO A 46 53.641 37.135 -17.609 1.00 0.00 H new ATOM 0 HG3 PRO A 46 52.242 36.131 -17.935 1.00 0.00 H new ATOM 0 HD2 PRO A 46 52.815 37.537 -15.502 1.00 0.00 H new ATOM 0 HD3 PRO A 46 51.478 36.442 -15.790 1.00 0.00 H new ATOM 726 N ARG A 47 55.840 36.539 -15.334 1.00 0.00 N ATOM 727 CA ARG A 47 57.122 37.107 -14.957 1.00 0.00 C ATOM 728 C ARG A 47 58.265 36.300 -15.576 1.00 0.00 C ATOM 729 O ARG A 47 58.812 35.402 -14.936 1.00 0.00 O ATOM 730 CB ARG A 47 57.287 37.130 -13.435 1.00 0.00 C ATOM 731 CG ARG A 47 58.250 38.239 -13.005 1.00 0.00 C ATOM 732 CD ARG A 47 57.708 38.993 -11.789 1.00 0.00 C ATOM 733 NE ARG A 47 58.793 39.773 -11.153 1.00 0.00 N ATOM 734 CZ ARG A 47 58.785 40.163 -9.870 1.00 0.00 C ATOM 735 NH1 ARG A 47 57.748 39.849 -9.081 1.00 0.00 N ATOM 736 NH2 ARG A 47 59.813 40.867 -9.378 1.00 0.00 N ATOM 0 H ARG A 47 55.134 37.223 -15.607 1.00 0.00 H new ATOM 0 HA ARG A 47 57.154 38.130 -15.331 1.00 0.00 H new ATOM 0 HB2 ARG A 47 56.317 37.283 -12.963 1.00 0.00 H new ATOM 0 HB3 ARG A 47 57.661 36.165 -13.091 1.00 0.00 H new ATOM 0 HG2 ARG A 47 59.223 37.809 -12.767 1.00 0.00 H new ATOM 0 HG3 ARG A 47 58.402 38.934 -13.831 1.00 0.00 H new ATOM 0 HD2 ARG A 47 56.901 39.659 -12.094 1.00 0.00 H new ATOM 0 HD3 ARG A 47 57.287 38.288 -11.072 1.00 0.00 H new ATOM 0 HE ARG A 47 59.597 40.030 -11.726 1.00 0.00 H new ATOM 0 HH11 ARG A 47 56.965 39.314 -9.457 1.00 0.00 H new ATOM 0 HH12 ARG A 47 57.742 40.145 -8.105 1.00 0.00 H new ATOM 0 HH21 ARG A 47 60.601 41.106 -9.979 1.00 0.00 H new ATOM 0 HH22 ARG A 47 59.807 41.164 -8.402 1.00 0.00 H new ATOM 750 N GLY A 48 58.591 36.648 -16.811 1.00 0.00 N ATOM 751 CA GLY A 48 59.659 35.967 -17.524 1.00 0.00 C ATOM 752 C GLY A 48 60.447 36.946 -18.397 1.00 0.00 C ATOM 753 O GLY A 48 60.202 37.048 -19.597 1.00 0.00 O ATOM 0 H GLY A 48 58.135 37.393 -17.337 1.00 0.00 H new ATOM 0 HA2 GLY A 48 60.330 35.489 -16.811 1.00 0.00 H new ATOM 0 HA3 GLY A 48 59.239 35.176 -18.146 1.00 0.00 H new ATOM 757 N PRO A 49 61.402 37.658 -17.742 1.00 0.00 N ATOM 758 CA PRO A 49 62.228 38.625 -18.445 1.00 0.00 C ATOM 759 C PRO A 49 63.287 37.924 -19.297 1.00 0.00 C ATOM 760 O PRO A 49 63.410 36.701 -19.259 1.00 0.00 O ATOM 761 CB PRO A 49 62.827 39.498 -17.354 1.00 0.00 C ATOM 762 CG PRO A 49 62.688 38.707 -16.063 1.00 0.00 C ATOM 763 CD PRO A 49 61.719 37.563 -16.320 1.00 0.00 C ATOM 0 HA PRO A 49 61.659 39.228 -19.152 1.00 0.00 H new ATOM 0 HB2 PRO A 49 63.873 39.722 -17.564 1.00 0.00 H new ATOM 0 HB3 PRO A 49 62.304 40.452 -17.286 1.00 0.00 H new ATOM 0 HG2 PRO A 49 63.657 38.322 -15.745 1.00 0.00 H new ATOM 0 HG3 PRO A 49 62.320 39.347 -15.261 1.00 0.00 H new ATOM 0 HD2 PRO A 49 62.170 36.600 -16.078 1.00 0.00 H new ATOM 0 HD3 PRO A 49 60.823 37.658 -15.707 1.00 0.00 H new ATOM 771 N ARG A 50 64.025 38.729 -20.047 1.00 0.00 N ATOM 772 CA ARG A 50 65.069 38.202 -20.909 1.00 0.00 C ATOM 773 C ARG A 50 65.805 39.344 -21.613 1.00 0.00 C ATOM 774 O ARG A 50 65.175 40.245 -22.164 1.00 0.00 O ATOM 775 CB ARG A 50 64.490 37.252 -21.959 1.00 0.00 C ATOM 776 CG ARG A 50 63.299 37.891 -22.677 1.00 0.00 C ATOM 777 CD ARG A 50 63.200 37.397 -24.122 1.00 0.00 C ATOM 778 NE ARG A 50 63.614 38.469 -25.054 1.00 0.00 N ATOM 779 CZ ARG A 50 64.087 38.250 -26.289 1.00 0.00 C ATOM 780 NH1 ARG A 50 64.209 36.997 -26.747 1.00 0.00 N ATOM 781 NH2 ARG A 50 64.438 39.285 -27.064 1.00 0.00 N ATOM 0 H ARG A 50 63.920 39.743 -20.076 1.00 0.00 H new ATOM 0 HA ARG A 50 65.768 37.648 -20.282 1.00 0.00 H new ATOM 0 HB2 ARG A 50 65.261 36.993 -22.685 1.00 0.00 H new ATOM 0 HB3 ARG A 50 64.176 36.324 -21.482 1.00 0.00 H new ATOM 0 HG2 ARG A 50 62.378 37.653 -22.144 1.00 0.00 H new ATOM 0 HG3 ARG A 50 63.403 38.976 -22.666 1.00 0.00 H new ATOM 0 HD2 ARG A 50 63.833 36.520 -24.259 1.00 0.00 H new ATOM 0 HD3 ARG A 50 62.177 37.089 -24.340 1.00 0.00 H new ATOM 0 HE ARG A 50 63.535 39.435 -24.737 1.00 0.00 H new ATOM 0 HH11 ARG A 50 63.942 36.210 -26.156 1.00 0.00 H new ATOM 0 HH12 ARG A 50 64.569 36.830 -27.687 1.00 0.00 H new ATOM 0 HH21 ARG A 50 64.345 40.239 -26.714 1.00 0.00 H new ATOM 0 HH22 ARG A 50 64.798 39.119 -28.004 1.00 0.00 H new ATOM 795 N PRO A 51 67.162 39.266 -21.570 1.00 0.00 N ATOM 796 CA PRO A 51 67.990 40.283 -22.198 1.00 0.00 C ATOM 797 C PRO A 51 67.993 40.124 -23.720 1.00 0.00 C ATOM 798 O PRO A 51 67.528 39.113 -24.243 1.00 0.00 O ATOM 799 CB PRO A 51 69.366 40.106 -21.579 1.00 0.00 C ATOM 800 CG PRO A 51 69.377 38.711 -20.978 1.00 0.00 C ATOM 801 CD PRO A 51 67.941 38.213 -20.927 1.00 0.00 C ATOM 0 HA PRO A 51 67.618 41.293 -22.027 1.00 0.00 H new ATOM 0 HB2 PRO A 51 70.149 40.214 -22.330 1.00 0.00 H new ATOM 0 HB3 PRO A 51 69.551 40.862 -20.815 1.00 0.00 H new ATOM 0 HG2 PRO A 51 69.992 38.041 -21.579 1.00 0.00 H new ATOM 0 HG3 PRO A 51 69.810 38.730 -19.978 1.00 0.00 H new ATOM 0 HD2 PRO A 51 67.832 37.263 -21.451 1.00 0.00 H new ATOM 0 HD3 PRO A 51 67.615 38.050 -19.900 1.00 0.00 H new ATOM 809 N GLN A 52 68.522 41.139 -24.387 1.00 0.00 N ATOM 810 CA GLN A 52 68.593 41.125 -25.838 1.00 0.00 C ATOM 811 C GLN A 52 69.672 42.093 -26.327 1.00 0.00 C ATOM 812 O GLN A 52 70.110 42.968 -25.581 1.00 0.00 O ATOM 813 CB GLN A 52 67.234 41.461 -26.457 1.00 0.00 C ATOM 814 CG GLN A 52 66.850 42.916 -26.178 1.00 0.00 C ATOM 815 CD GLN A 52 65.594 43.310 -26.957 1.00 0.00 C ATOM 816 OE1 GLN A 52 65.185 42.653 -27.901 1.00 0.00 O ATOM 817 NE2 GLN A 52 65.005 44.416 -26.511 1.00 0.00 N ATOM 0 H GLN A 52 68.906 41.977 -23.949 1.00 0.00 H new ATOM 0 HA GLN A 52 68.863 40.119 -26.159 1.00 0.00 H new ATOM 0 HB2 GLN A 52 67.268 41.290 -27.533 1.00 0.00 H new ATOM 0 HB3 GLN A 52 66.471 40.796 -26.052 1.00 0.00 H new ATOM 0 HG2 GLN A 52 66.678 43.052 -25.110 1.00 0.00 H new ATOM 0 HG3 GLN A 52 67.675 43.573 -26.454 1.00 0.00 H new ATOM 0 HE21 GLN A 52 65.399 44.919 -25.716 1.00 0.00 H new ATOM 0 HE22 GLN A 52 64.159 44.761 -26.964 1.00 0.00 H new ATOM 826 N THR A 53 70.071 41.904 -27.576 1.00 0.00 N ATOM 827 CA THR A 53 71.090 42.749 -28.173 1.00 0.00 C ATOM 828 C THR A 53 70.777 43.002 -29.648 1.00 0.00 C ATOM 829 O THR A 53 70.041 42.238 -30.271 1.00 0.00 O ATOM 830 CB THR A 53 72.449 42.084 -27.945 1.00 0.00 C ATOM 831 OG1 THR A 53 73.390 43.044 -28.418 1.00 0.00 O ATOM 832 CG2 THR A 53 72.667 40.871 -28.853 1.00 0.00 C ATOM 0 H THR A 53 69.706 41.177 -28.191 1.00 0.00 H new ATOM 0 HA THR A 53 71.111 43.733 -27.705 1.00 0.00 H new ATOM 0 HB THR A 53 72.532 41.777 -26.902 1.00 0.00 H new ATOM 0 HG1 THR A 53 74.299 42.694 -28.306 1.00 0.00 H new ATOM 0 HG21 THR A 53 73.646 40.436 -28.651 1.00 0.00 H new ATOM 0 HG22 THR A 53 71.893 40.128 -28.660 1.00 0.00 H new ATOM 0 HG23 THR A 53 72.617 41.184 -29.896 1.00 0.00 H new ATOM 840 N SER A 54 71.351 44.078 -30.167 1.00 0.00 N ATOM 841 CA SER A 54 71.143 44.441 -31.558 1.00 0.00 C ATOM 842 C SER A 54 72.448 44.285 -32.341 1.00 0.00 C ATOM 843 O SER A 54 73.515 44.125 -31.750 1.00 0.00 O ATOM 844 CB SER A 54 70.618 45.873 -31.680 1.00 0.00 C ATOM 845 OG SER A 54 69.245 45.972 -31.313 1.00 0.00 O ATOM 0 H SER A 54 71.960 44.710 -29.648 1.00 0.00 H new ATOM 0 HA SER A 54 70.393 43.771 -31.978 1.00 0.00 H new ATOM 0 HB2 SER A 54 71.211 46.532 -31.046 1.00 0.00 H new ATOM 0 HB3 SER A 54 70.745 46.219 -32.706 1.00 0.00 H new ATOM 0 HG SER A 54 68.949 46.902 -31.403 1.00 0.00 H new