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 136:sc= -4.06! USER MOD Set 1.2: A 29 CYS SG : rot -52:sc= -8.42! USER MOD Set 1.3: A 34 HIS : no HD1:sc= -4.11! K(o=-19!,f=-20) USER MOD Set 1.4: A 39 CYS SG : rot -166:sc= -2.41! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -1.1 K(o=-1.1,f=-5.4!) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 25 GLN : amide:sc= -2.74! C(o=-2.7!,f=-3.2!) 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+ -168:sc= -0.0633 (180deg=-0.504) USER MOD Single : A 52 GLN : amide:sc= -3.97 K(o=-4,f=-8.2!) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 8 81.597 19.017 -6.318 1.00 0.00 N ATOM 93 CA LYS A 8 80.807 17.974 -5.687 1.00 0.00 C ATOM 94 C LYS A 8 79.619 18.608 -4.961 1.00 0.00 C ATOM 95 O LYS A 8 79.665 19.781 -4.595 1.00 0.00 O ATOM 96 CB LYS A 8 81.688 17.107 -4.784 1.00 0.00 C ATOM 97 CG LYS A 8 82.192 17.905 -3.580 1.00 0.00 C ATOM 98 CD LYS A 8 83.451 18.699 -3.936 1.00 0.00 C ATOM 99 CE LYS A 8 84.040 19.377 -2.698 1.00 0.00 C ATOM 100 NZ LYS A 8 85.519 19.330 -2.734 1.00 0.00 N ATOM 0 HA LYS A 8 80.398 17.299 -6.439 1.00 0.00 H new ATOM 0 HB2 LYS A 8 81.122 16.242 -4.440 1.00 0.00 H new ATOM 0 HB3 LYS A 8 82.536 16.727 -5.354 1.00 0.00 H new ATOM 0 HG2 LYS A 8 81.413 18.586 -3.239 1.00 0.00 H new ATOM 0 HG3 LYS A 8 82.407 17.227 -2.754 1.00 0.00 H new ATOM 0 HD2 LYS A 8 84.192 18.033 -4.378 1.00 0.00 H new ATOM 0 HD3 LYS A 8 83.211 19.451 -4.687 1.00 0.00 H new ATOM 0 HE2 LYS A 8 83.705 20.413 -2.649 1.00 0.00 H new ATOM 0 HE3 LYS A 8 83.677 18.882 -1.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 85.902 19.795 -1.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 85.834 18.339 -2.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 85.861 19.823 -3.583 1.00 0.00 H new ATOM 114 N GLN A 9 78.583 17.803 -4.774 1.00 0.00 N ATOM 115 CA GLN A 9 77.385 18.272 -4.098 1.00 0.00 C ATOM 116 C GLN A 9 76.324 17.170 -4.076 1.00 0.00 C ATOM 117 O GLN A 9 76.330 16.279 -4.925 1.00 0.00 O ATOM 118 CB GLN A 9 76.843 19.541 -4.759 1.00 0.00 C ATOM 119 CG GLN A 9 76.612 19.324 -6.256 1.00 0.00 C ATOM 120 CD GLN A 9 75.118 19.215 -6.570 1.00 0.00 C ATOM 121 OE1 GLN A 9 74.263 19.544 -5.764 1.00 0.00 O ATOM 122 NE2 GLN A 9 74.854 18.735 -7.782 1.00 0.00 N ATOM 0 H GLN A 9 78.548 16.830 -5.078 1.00 0.00 H new ATOM 0 HA GLN A 9 77.645 18.521 -3.069 1.00 0.00 H new ATOM 0 HB2 GLN A 9 75.908 19.833 -4.282 1.00 0.00 H new ATOM 0 HB3 GLN A 9 77.546 20.361 -4.611 1.00 0.00 H new ATOM 0 HG2 GLN A 9 77.046 20.151 -6.818 1.00 0.00 H new ATOM 0 HG3 GLN A 9 77.122 18.416 -6.579 1.00 0.00 H new ATOM 0 HE21 GLN A 9 75.619 18.479 -8.407 1.00 0.00 H new ATOM 0 HE22 GLN A 9 73.887 18.623 -8.087 1.00 0.00 H new ATOM 131 N ASP A 10 75.437 17.266 -3.096 1.00 0.00 N ATOM 132 CA ASP A 10 74.372 16.288 -2.953 1.00 0.00 C ATOM 133 C ASP A 10 73.324 16.822 -1.973 1.00 0.00 C ATOM 134 O ASP A 10 73.659 17.238 -0.866 1.00 0.00 O ATOM 135 CB ASP A 10 74.907 14.967 -2.398 1.00 0.00 C ATOM 136 CG ASP A 10 74.346 13.710 -3.065 1.00 0.00 C ATOM 137 OD1 ASP A 10 73.106 13.560 -3.040 1.00 0.00 O ATOM 138 OD2 ASP A 10 75.172 12.928 -3.585 1.00 0.00 O ATOM 0 H ASP A 10 75.434 18.006 -2.394 1.00 0.00 H new ATOM 0 HA ASP A 10 73.938 16.116 -3.938 1.00 0.00 H new ATOM 0 HB2 ASP A 10 75.992 14.961 -2.500 1.00 0.00 H new ATOM 0 HB3 ASP A 10 74.687 14.923 -1.331 1.00 0.00 H new ATOM 143 N ARG A 11 72.076 16.795 -2.418 1.00 0.00 N ATOM 144 CA ARG A 11 70.978 17.272 -1.595 1.00 0.00 C ATOM 145 C ARG A 11 69.642 17.019 -2.296 1.00 0.00 C ATOM 146 O ARG A 11 69.446 17.437 -3.436 1.00 0.00 O ATOM 147 CB ARG A 11 71.118 18.767 -1.301 1.00 0.00 C ATOM 148 CG ARG A 11 71.236 19.571 -2.597 1.00 0.00 C ATOM 149 CD ARG A 11 72.610 20.235 -2.707 1.00 0.00 C ATOM 150 NE ARG A 11 72.627 21.180 -3.846 1.00 0.00 N ATOM 151 CZ ARG A 11 72.244 22.462 -3.765 1.00 0.00 C ATOM 152 NH1 ARG A 11 71.814 22.960 -2.598 1.00 0.00 N ATOM 153 NH2 ARG A 11 72.293 23.245 -4.851 1.00 0.00 N ATOM 0 H ARG A 11 71.801 16.450 -3.338 1.00 0.00 H new ATOM 0 HA ARG A 11 71.007 16.725 -0.653 1.00 0.00 H new ATOM 0 HB2 ARG A 11 70.255 19.112 -0.732 1.00 0.00 H new ATOM 0 HB3 ARG A 11 71.998 18.939 -0.681 1.00 0.00 H new ATOM 0 HG2 ARG A 11 71.076 18.915 -3.452 1.00 0.00 H new ATOM 0 HG3 ARG A 11 70.457 20.332 -2.629 1.00 0.00 H new ATOM 0 HD2 ARG A 11 72.843 20.763 -1.782 1.00 0.00 H new ATOM 0 HD3 ARG A 11 73.380 19.476 -2.843 1.00 0.00 H new ATOM 0 HE ARG A 11 72.950 20.834 -4.749 1.00 0.00 H new ATOM 0 HH11 ARG A 11 71.778 22.364 -1.771 1.00 0.00 H new ATOM 0 HH12 ARG A 11 71.523 23.936 -2.536 1.00 0.00 H new ATOM 0 HH21 ARG A 11 72.622 22.866 -5.739 1.00 0.00 H new ATOM 0 HH22 ARG A 11 72.002 24.221 -4.790 1.00 0.00 H new ATOM 167 N GLN A 12 68.756 16.337 -1.584 1.00 0.00 N ATOM 168 CA GLN A 12 67.444 16.024 -2.124 1.00 0.00 C ATOM 169 C GLN A 12 66.591 15.317 -1.069 1.00 0.00 C ATOM 170 O GLN A 12 67.121 14.659 -0.175 1.00 0.00 O ATOM 171 CB GLN A 12 67.560 15.176 -3.392 1.00 0.00 C ATOM 172 CG GLN A 12 66.608 15.681 -4.478 1.00 0.00 C ATOM 173 CD GLN A 12 66.840 14.942 -5.798 1.00 0.00 C ATOM 174 OE1 GLN A 12 67.328 13.825 -5.835 1.00 0.00 O ATOM 175 NE2 GLN A 12 66.465 15.626 -6.874 1.00 0.00 N ATOM 0 H GLN A 12 68.921 15.993 -0.638 1.00 0.00 H new ATOM 0 HA GLN A 12 66.953 16.958 -2.395 1.00 0.00 H new ATOM 0 HB2 GLN A 12 68.585 15.204 -3.760 1.00 0.00 H new ATOM 0 HB3 GLN A 12 67.333 14.135 -3.160 1.00 0.00 H new ATOM 0 HG2 GLN A 12 65.576 15.542 -4.156 1.00 0.00 H new ATOM 0 HG3 GLN A 12 66.754 16.751 -4.626 1.00 0.00 H new ATOM 0 HE21 GLN A 12 66.063 16.558 -6.771 1.00 0.00 H new ATOM 0 HE22 GLN A 12 66.579 15.219 -7.802 1.00 0.00 H new ATOM 184 N GLY A 13 65.283 15.477 -1.207 1.00 0.00 N ATOM 185 CA GLY A 13 64.351 14.862 -0.276 1.00 0.00 C ATOM 186 C GLY A 13 63.171 15.792 0.013 1.00 0.00 C ATOM 187 O GLY A 13 63.363 16.919 0.469 1.00 0.00 O ATOM 0 H GLY A 13 64.846 16.023 -1.949 1.00 0.00 H new ATOM 0 HA2 GLY A 13 63.985 13.922 -0.690 1.00 0.00 H new ATOM 0 HA3 GLY A 13 64.866 14.622 0.654 1.00 0.00 H new ATOM 191 N GLY A 14 61.979 15.287 -0.262 1.00 0.00 N ATOM 192 CA GLY A 14 60.768 16.058 -0.036 1.00 0.00 C ATOM 193 C GLY A 14 59.522 15.226 -0.346 1.00 0.00 C ATOM 194 O GLY A 14 59.460 14.553 -1.374 1.00 0.00 O ATOM 0 H GLY A 14 61.825 14.352 -0.640 1.00 0.00 H new ATOM 0 HA2 GLY A 14 60.736 16.396 1.000 1.00 0.00 H new ATOM 0 HA3 GLY A 14 60.779 16.950 -0.662 1.00 0.00 H new ATOM 198 N GLU A 15 58.560 15.299 0.562 1.00 0.00 N ATOM 199 CA GLU A 15 57.319 14.561 0.399 1.00 0.00 C ATOM 200 C GLU A 15 56.126 15.440 0.778 1.00 0.00 C ATOM 201 O GLU A 15 56.289 16.463 1.440 1.00 0.00 O ATOM 202 CB GLU A 15 57.335 13.272 1.223 1.00 0.00 C ATOM 203 CG GLU A 15 58.019 12.139 0.456 1.00 0.00 C ATOM 204 CD GLU A 15 57.583 10.774 0.992 1.00 0.00 C ATOM 205 OE1 GLU A 15 58.219 10.318 1.966 1.00 0.00 O ATOM 206 OE2 GLU A 15 56.625 10.217 0.413 1.00 0.00 O ATOM 0 H GLU A 15 58.615 15.858 1.413 1.00 0.00 H new ATOM 0 HA GLU A 15 57.220 14.281 -0.650 1.00 0.00 H new ATOM 0 HB2 GLU A 15 57.856 13.445 2.165 1.00 0.00 H new ATOM 0 HB3 GLU A 15 56.314 12.983 1.472 1.00 0.00 H new ATOM 0 HG2 GLU A 15 57.775 12.213 -0.604 1.00 0.00 H new ATOM 0 HG3 GLU A 15 59.101 12.239 0.541 1.00 0.00 H new ATOM 332 N ASP A 22 49.035 19.998 10.769 1.00 0.00 N ATOM 333 CA ASP A 22 48.557 20.714 11.939 1.00 0.00 C ATOM 334 C ASP A 22 47.706 21.904 11.490 1.00 0.00 C ATOM 335 O ASP A 22 47.977 22.510 10.454 1.00 0.00 O ATOM 336 CB ASP A 22 49.723 21.254 12.769 1.00 0.00 C ATOM 337 CG ASP A 22 49.630 20.978 14.271 1.00 0.00 C ATOM 338 OD1 ASP A 22 48.599 21.373 14.857 1.00 0.00 O ATOM 339 OD2 ASP A 22 50.591 20.377 14.798 1.00 0.00 O ATOM 0 HA ASP A 22 47.974 20.020 12.545 1.00 0.00 H new ATOM 0 HB2 ASP A 22 50.649 20.820 12.392 1.00 0.00 H new ATOM 0 HB3 ASP A 22 49.790 22.331 12.616 1.00 0.00 H new ATOM 344 N ARG A 23 46.693 22.201 12.291 1.00 0.00 N ATOM 345 CA ARG A 23 45.801 23.307 11.989 1.00 0.00 C ATOM 346 C ARG A 23 46.564 24.633 12.031 1.00 0.00 C ATOM 347 O ARG A 23 46.026 25.675 11.662 1.00 0.00 O ATOM 348 CB ARG A 23 44.639 23.365 12.984 1.00 0.00 C ATOM 349 CG ARG A 23 43.776 22.105 12.894 1.00 0.00 C ATOM 350 CD ARG A 23 43.041 22.039 11.554 1.00 0.00 C ATOM 351 NE ARG A 23 41.588 21.871 11.782 1.00 0.00 N ATOM 352 CZ ARG A 23 40.665 21.906 10.811 1.00 0.00 C ATOM 353 NH1 ARG A 23 41.039 22.103 9.539 1.00 0.00 N ATOM 354 NH2 ARG A 23 39.370 21.745 11.111 1.00 0.00 N ATOM 0 H ARG A 23 46.471 21.695 13.148 1.00 0.00 H new ATOM 0 HA ARG A 23 45.401 23.145 10.988 1.00 0.00 H new ATOM 0 HB2 ARG A 23 45.028 23.472 13.997 1.00 0.00 H new ATOM 0 HB3 ARG A 23 44.027 24.244 12.783 1.00 0.00 H new ATOM 0 HG2 ARG A 23 44.403 21.221 13.013 1.00 0.00 H new ATOM 0 HG3 ARG A 23 43.053 22.096 13.710 1.00 0.00 H new ATOM 0 HD2 ARG A 23 43.225 22.949 10.983 1.00 0.00 H new ATOM 0 HD3 ARG A 23 43.423 21.208 10.961 1.00 0.00 H new ATOM 0 HE ARG A 23 41.269 21.719 12.739 1.00 0.00 H new ATOM 0 HH11 ARG A 23 42.025 22.226 9.311 1.00 0.00 H new ATOM 0 HH12 ARG A 23 40.337 22.130 8.799 1.00 0.00 H new ATOM 0 HH21 ARG A 23 39.086 21.596 12.079 1.00 0.00 H new ATOM 0 HH22 ARG A 23 38.668 21.772 10.371 1.00 0.00 H new ATOM 368 N ASP A 24 47.807 24.549 12.483 1.00 0.00 N ATOM 369 CA ASP A 24 48.650 25.728 12.577 1.00 0.00 C ATOM 370 C ASP A 24 49.927 25.503 11.763 1.00 0.00 C ATOM 371 O ASP A 24 50.922 26.200 11.958 1.00 0.00 O ATOM 372 CB ASP A 24 49.056 26.002 14.026 1.00 0.00 C ATOM 373 CG ASP A 24 48.291 27.138 14.708 1.00 0.00 C ATOM 374 OD1 ASP A 24 47.215 26.841 15.270 1.00 0.00 O ATOM 375 OD2 ASP A 24 48.800 28.278 14.653 1.00 0.00 O ATOM 0 H ASP A 24 48.250 23.682 12.788 1.00 0.00 H new ATOM 0 HA ASP A 24 48.084 26.578 12.195 1.00 0.00 H new ATOM 0 HB2 ASP A 24 48.915 25.090 14.606 1.00 0.00 H new ATOM 0 HB3 ASP A 24 50.121 26.234 14.051 1.00 0.00 H new ATOM 380 N GLN A 25 49.856 24.529 10.868 1.00 0.00 N ATOM 381 CA GLN A 25 50.993 24.204 10.025 1.00 0.00 C ATOM 382 C GLN A 25 50.678 24.524 8.563 1.00 0.00 C ATOM 383 O GLN A 25 49.550 24.888 8.232 1.00 0.00 O ATOM 384 CB GLN A 25 51.398 22.738 10.190 1.00 0.00 C ATOM 385 CG GLN A 25 52.794 22.620 10.805 1.00 0.00 C ATOM 386 CD GLN A 25 52.859 21.460 11.801 1.00 0.00 C ATOM 387 OE1 GLN A 25 53.097 21.637 12.984 1.00 0.00 O ATOM 388 NE2 GLN A 25 52.635 20.267 11.258 1.00 0.00 N ATOM 0 H GLN A 25 49.029 23.954 10.708 1.00 0.00 H new ATOM 0 HA GLN A 25 51.838 24.817 10.337 1.00 0.00 H new ATOM 0 HB2 GLN A 25 50.673 22.226 10.823 1.00 0.00 H new ATOM 0 HB3 GLN A 25 51.381 22.241 9.220 1.00 0.00 H new ATOM 0 HG2 GLN A 25 53.531 22.468 10.016 1.00 0.00 H new ATOM 0 HG3 GLN A 25 53.053 23.551 11.309 1.00 0.00 H new ATOM 0 HE21 GLN A 25 52.442 20.189 10.260 1.00 0.00 H new ATOM 0 HE22 GLN A 25 52.657 19.430 11.840 1.00 0.00 H new ATOM 397 N CYS A 26 51.695 24.376 7.725 1.00 0.00 N ATOM 398 CA CYS A 26 51.540 24.645 6.305 1.00 0.00 C ATOM 399 C CYS A 26 51.379 23.308 5.578 1.00 0.00 C ATOM 400 O CYS A 26 52.179 22.394 5.767 1.00 0.00 O ATOM 401 CB CYS A 26 52.712 25.458 5.753 1.00 0.00 C ATOM 402 SG CYS A 26 52.480 25.753 3.962 1.00 0.00 S ATOM 0 H CYS A 26 52.629 24.073 8.002 1.00 0.00 H new ATOM 0 HA CYS A 26 50.652 25.255 6.142 1.00 0.00 H new ATOM 0 HB2 CYS A 26 52.786 26.409 6.280 1.00 0.00 H new ATOM 0 HB3 CYS A 26 53.647 24.925 5.924 1.00 0.00 H new ATOM 0 HG CYS A 26 52.771 26.989 3.685 1.00 0.00 H new ATOM 407 N ALA A 27 50.338 23.237 4.762 1.00 0.00 N ATOM 408 CA ALA A 27 50.061 22.027 4.006 1.00 0.00 C ATOM 409 C ALA A 27 50.758 22.110 2.647 1.00 0.00 C ATOM 410 O ALA A 27 50.271 21.560 1.661 1.00 0.00 O ATOM 411 CB ALA A 27 48.548 21.842 3.875 1.00 0.00 C ATOM 0 H ALA A 27 49.676 23.997 4.608 1.00 0.00 H new ATOM 0 HA ALA A 27 50.453 21.152 4.525 1.00 0.00 H new ATOM 0 HB1 ALA A 27 48.340 20.935 3.308 1.00 0.00 H new ATOM 0 HB2 ALA A 27 48.104 21.760 4.867 1.00 0.00 H new ATOM 0 HB3 ALA A 27 48.120 22.700 3.356 1.00 0.00 H new ATOM 417 N TYR A 28 51.887 22.804 2.638 1.00 0.00 N ATOM 418 CA TYR A 28 52.656 22.966 1.416 1.00 0.00 C ATOM 419 C TYR A 28 54.127 22.611 1.642 1.00 0.00 C ATOM 420 O TYR A 28 54.666 21.728 0.977 1.00 0.00 O ATOM 421 CB TYR A 28 52.553 24.447 1.046 1.00 0.00 C ATOM 422 CG TYR A 28 52.975 24.761 -0.391 1.00 0.00 C ATOM 423 CD1 TYR A 28 54.313 24.767 -0.729 1.00 0.00 C ATOM 424 CD2 TYR A 28 52.020 25.038 -1.347 1.00 0.00 C ATOM 425 CE1 TYR A 28 54.712 25.063 -2.081 1.00 0.00 C ATOM 426 CE2 TYR A 28 52.419 25.333 -2.699 1.00 0.00 C ATOM 427 CZ TYR A 28 53.745 25.331 -3.000 1.00 0.00 C ATOM 428 OH TYR A 28 54.121 25.610 -4.276 1.00 0.00 O ATOM 0 H TYR A 28 52.287 23.260 3.458 1.00 0.00 H new ATOM 0 HA TYR A 28 52.274 22.311 0.633 1.00 0.00 H new ATOM 0 HB2 TYR A 28 51.524 24.777 1.192 1.00 0.00 H new ATOM 0 HB3 TYR A 28 53.173 25.026 1.730 1.00 0.00 H new ATOM 0 HD1 TYR A 28 55.060 24.550 0.020 1.00 0.00 H new ATOM 0 HD2 TYR A 28 50.973 25.034 -1.082 1.00 0.00 H new ATOM 0 HE1 TYR A 28 55.756 25.072 -2.359 1.00 0.00 H new ATOM 0 HE2 TYR A 28 51.681 25.551 -3.457 1.00 0.00 H new ATOM 0 HH TYR A 28 53.325 25.780 -4.822 1.00 0.00 H new ATOM 438 N CYS A 29 54.735 23.318 2.584 1.00 0.00 N ATOM 439 CA CYS A 29 56.132 23.089 2.906 1.00 0.00 C ATOM 440 C CYS A 29 56.201 22.306 4.219 1.00 0.00 C ATOM 441 O CYS A 29 57.256 21.788 4.584 1.00 0.00 O ATOM 442 CB CYS A 29 56.919 24.400 2.982 1.00 0.00 C ATOM 443 SG CYS A 29 56.164 25.510 4.226 1.00 0.00 S ATOM 0 H CYS A 29 54.285 24.050 3.134 1.00 0.00 H new ATOM 0 HA CYS A 29 56.599 22.507 2.111 1.00 0.00 H new ATOM 0 HB2 CYS A 29 57.957 24.196 3.246 1.00 0.00 H new ATOM 0 HB3 CYS A 29 56.928 24.886 2.006 1.00 0.00 H new ATOM 0 HG CYS A 29 54.894 25.636 3.981 1.00 0.00 H new ATOM 448 N LYS A 30 55.062 22.243 4.894 1.00 0.00 N ATOM 449 CA LYS A 30 54.979 21.532 6.158 1.00 0.00 C ATOM 450 C LYS A 30 55.556 22.410 7.271 1.00 0.00 C ATOM 451 O LYS A 30 55.956 21.906 8.319 1.00 0.00 O ATOM 452 CB LYS A 30 55.649 20.162 6.047 1.00 0.00 C ATOM 453 CG LYS A 30 54.960 19.299 4.988 1.00 0.00 C ATOM 454 CD LYS A 30 53.532 18.949 5.410 1.00 0.00 C ATOM 455 CE LYS A 30 52.898 17.956 4.433 1.00 0.00 C ATOM 456 NZ LYS A 30 51.427 18.113 4.416 1.00 0.00 N ATOM 0 H LYS A 30 54.189 22.673 4.589 1.00 0.00 H new ATOM 0 HA LYS A 30 53.939 21.333 6.415 1.00 0.00 H new ATOM 0 HB2 LYS A 30 56.701 20.287 5.791 1.00 0.00 H new ATOM 0 HB3 LYS A 30 55.614 19.657 7.012 1.00 0.00 H new ATOM 0 HG2 LYS A 30 54.942 19.830 4.036 1.00 0.00 H new ATOM 0 HG3 LYS A 30 55.531 18.384 4.831 1.00 0.00 H new ATOM 0 HD2 LYS A 30 53.540 18.523 6.413 1.00 0.00 H new ATOM 0 HD3 LYS A 30 52.929 19.856 5.454 1.00 0.00 H new ATOM 0 HE2 LYS A 30 53.298 18.116 3.432 1.00 0.00 H new ATOM 0 HE3 LYS A 30 53.158 16.937 4.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 51.013 17.432 3.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 51.048 17.938 5.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 51.184 19.080 4.119 1.00 0.00 H new ATOM 470 N GLU A 31 55.579 23.707 7.005 1.00 0.00 N ATOM 471 CA GLU A 31 56.100 24.660 7.971 1.00 0.00 C ATOM 472 C GLU A 31 55.112 24.840 9.125 1.00 0.00 C ATOM 473 O GLU A 31 53.994 24.330 9.074 1.00 0.00 O ATOM 474 CB GLU A 31 56.414 26.001 7.304 1.00 0.00 C ATOM 475 CG GLU A 31 57.894 26.092 6.927 1.00 0.00 C ATOM 476 CD GLU A 31 58.320 24.889 6.081 1.00 0.00 C ATOM 477 OE1 GLU A 31 58.083 23.755 6.549 1.00 0.00 O ATOM 478 OE2 GLU A 31 58.871 25.132 4.986 1.00 0.00 O ATOM 0 H GLU A 31 55.245 24.121 6.135 1.00 0.00 H new ATOM 0 HA GLU A 31 57.032 24.265 8.375 1.00 0.00 H new ATOM 0 HB2 GLU A 31 55.800 26.120 6.412 1.00 0.00 H new ATOM 0 HB3 GLU A 31 56.156 26.817 7.980 1.00 0.00 H new ATOM 0 HG2 GLU A 31 58.076 27.013 6.373 1.00 0.00 H new ATOM 0 HG3 GLU A 31 58.501 26.138 7.831 1.00 0.00 H new ATOM 485 N LYS A 32 55.560 25.567 10.137 1.00 0.00 N ATOM 486 CA LYS A 32 54.729 25.821 11.302 1.00 0.00 C ATOM 487 C LYS A 32 54.662 27.328 11.557 1.00 0.00 C ATOM 488 O LYS A 32 55.677 27.958 11.851 1.00 0.00 O ATOM 489 CB LYS A 32 55.230 25.016 12.503 1.00 0.00 C ATOM 490 CG LYS A 32 54.298 25.187 13.705 1.00 0.00 C ATOM 491 CD LYS A 32 55.096 25.422 14.989 1.00 0.00 C ATOM 492 CE LYS A 32 54.956 26.868 15.466 1.00 0.00 C ATOM 493 NZ LYS A 32 55.082 26.944 16.938 1.00 0.00 N ATOM 0 H LYS A 32 56.488 25.989 10.175 1.00 0.00 H new ATOM 0 HA LYS A 32 53.709 25.482 11.123 1.00 0.00 H new ATOM 0 HB2 LYS A 32 55.296 23.961 12.236 1.00 0.00 H new ATOM 0 HB3 LYS A 32 56.236 25.341 12.769 1.00 0.00 H new ATOM 0 HG2 LYS A 32 53.626 26.027 13.532 1.00 0.00 H new ATOM 0 HG3 LYS A 32 53.676 24.299 13.817 1.00 0.00 H new ATOM 0 HD2 LYS A 32 54.747 24.743 15.767 1.00 0.00 H new ATOM 0 HD3 LYS A 32 56.147 25.193 14.815 1.00 0.00 H new ATOM 0 HE2 LYS A 32 55.721 27.487 14.997 1.00 0.00 H new ATOM 0 HE3 LYS A 32 53.990 27.267 15.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 54.984 27.933 17.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 54.336 26.369 17.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 56.014 26.583 17.226 1.00 0.00 H new ATOM 507 N GLY A 33 53.455 27.863 11.435 1.00 0.00 N ATOM 508 CA GLY A 33 53.242 29.285 11.647 1.00 0.00 C ATOM 509 C GLY A 33 52.362 29.878 10.546 1.00 0.00 C ATOM 510 O GLY A 33 51.344 30.506 10.831 1.00 0.00 O ATOM 0 H GLY A 33 52.615 27.337 11.192 1.00 0.00 H new ATOM 0 HA2 GLY A 33 52.773 29.445 12.618 1.00 0.00 H new ATOM 0 HA3 GLY A 33 54.202 29.801 11.668 1.00 0.00 H new ATOM 514 N HIS A 34 52.787 29.658 9.310 1.00 0.00 N ATOM 515 CA HIS A 34 52.051 30.164 8.164 1.00 0.00 C ATOM 516 C HIS A 34 51.246 29.028 7.530 1.00 0.00 C ATOM 517 O HIS A 34 51.569 27.856 7.713 1.00 0.00 O ATOM 518 CB HIS A 34 52.993 30.849 7.172 1.00 0.00 C ATOM 519 CG HIS A 34 53.786 29.891 6.317 1.00 0.00 C ATOM 520 ND1 HIS A 34 55.090 29.530 6.606 1.00 0.00 N ATOM 521 CD2 HIS A 34 53.445 29.223 5.177 1.00 0.00 C ATOM 522 CE1 HIS A 34 55.506 28.682 5.677 1.00 0.00 C ATOM 523 NE2 HIS A 34 54.485 28.493 4.791 1.00 0.00 N ATOM 0 H HIS A 34 53.632 29.136 9.077 1.00 0.00 H new ATOM 0 HA HIS A 34 51.344 30.927 8.489 1.00 0.00 H new ATOM 0 HB2 HIS A 34 52.409 31.501 6.523 1.00 0.00 H new ATOM 0 HB3 HIS A 34 53.685 31.485 7.724 1.00 0.00 H new ATOM 0 HD2 HIS A 34 52.491 29.279 4.674 1.00 0.00 H new ATOM 0 HE1 HIS A 34 56.482 28.221 5.629 1.00 0.00 H new ATOM 0 HE2 HIS A 34 54.516 27.891 3.968 1.00 0.00 H new ATOM 531 N TRP A 35 50.212 29.416 6.798 1.00 0.00 N ATOM 532 CA TRP A 35 49.358 28.445 6.135 1.00 0.00 C ATOM 533 C TRP A 35 49.797 28.348 4.673 1.00 0.00 C ATOM 534 O TRP A 35 50.467 29.245 4.162 1.00 0.00 O ATOM 535 CB TRP A 35 47.882 28.815 6.293 1.00 0.00 C ATOM 536 CG TRP A 35 47.206 28.178 7.509 1.00 0.00 C ATOM 537 CD1 TRP A 35 47.679 28.083 8.760 1.00 0.00 C ATOM 538 CD2 TRP A 35 45.909 27.547 7.541 1.00 0.00 C ATOM 539 NE1 TRP A 35 46.785 27.441 9.591 1.00 0.00 N ATOM 540 CE2 TRP A 35 45.674 27.105 8.826 1.00 0.00 C ATOM 541 CE3 TRP A 35 44.965 27.358 6.516 1.00 0.00 C ATOM 542 CZ2 TRP A 35 44.500 26.443 9.206 1.00 0.00 C ATOM 543 CZ3 TRP A 35 43.797 26.697 6.913 1.00 0.00 C ATOM 544 CH2 TRP A 35 43.545 26.244 8.202 1.00 0.00 C ATOM 0 H TRP A 35 49.946 30.390 6.649 1.00 0.00 H new ATOM 0 HA TRP A 35 49.463 27.462 6.595 1.00 0.00 H new ATOM 0 HB2 TRP A 35 47.796 29.899 6.369 1.00 0.00 H new ATOM 0 HB3 TRP A 35 47.345 28.515 5.393 1.00 0.00 H new ATOM 0 HD1 TRP A 35 48.639 28.462 9.077 1.00 0.00 H new ATOM 0 HE1 TRP A 35 46.915 27.248 10.584 1.00 0.00 H new ATOM 0 HE3 TRP A 35 45.128 27.696 5.503 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 44.340 26.104 10.219 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 43.038 26.527 6.164 1.00 0.00 H new ATOM 0 HH2 TRP A 35 42.617 25.741 8.428 1.00 0.00 H new ATOM 555 N ALA A 36 49.402 27.253 4.040 1.00 0.00 N ATOM 556 CA ALA A 36 49.747 27.028 2.647 1.00 0.00 C ATOM 557 C ALA A 36 49.202 28.179 1.799 1.00 0.00 C ATOM 558 O ALA A 36 49.808 28.558 0.797 1.00 0.00 O ATOM 559 CB ALA A 36 49.207 25.668 2.200 1.00 0.00 C ATOM 0 H ALA A 36 48.846 26.512 4.467 1.00 0.00 H new ATOM 0 HA ALA A 36 50.829 27.007 2.518 1.00 0.00 H new ATOM 0 HB1 ALA A 36 49.466 25.499 1.155 1.00 0.00 H new ATOM 0 HB2 ALA A 36 49.647 24.882 2.814 1.00 0.00 H new ATOM 0 HB3 ALA A 36 48.123 25.652 2.312 1.00 0.00 H new ATOM 565 N LYS A 37 48.066 28.704 2.232 1.00 0.00 N ATOM 566 CA LYS A 37 47.433 29.804 1.524 1.00 0.00 C ATOM 567 C LYS A 37 48.337 31.036 1.592 1.00 0.00 C ATOM 568 O LYS A 37 48.089 32.030 0.912 1.00 0.00 O ATOM 569 CB LYS A 37 46.021 30.047 2.064 1.00 0.00 C ATOM 570 CG LYS A 37 45.148 28.802 1.895 1.00 0.00 C ATOM 571 CD LYS A 37 44.517 28.760 0.501 1.00 0.00 C ATOM 572 CE LYS A 37 43.571 27.566 0.363 1.00 0.00 C ATOM 573 NZ LYS A 37 43.907 26.776 -0.843 1.00 0.00 N ATOM 0 H LYS A 37 47.567 28.389 3.064 1.00 0.00 H new ATOM 0 HA LYS A 37 47.309 29.557 0.470 1.00 0.00 H new ATOM 0 HB2 LYS A 37 46.073 30.319 3.118 1.00 0.00 H new ATOM 0 HB3 LYS A 37 45.567 30.888 1.540 1.00 0.00 H new ATOM 0 HG2 LYS A 37 45.750 27.907 2.053 1.00 0.00 H new ATOM 0 HG3 LYS A 37 44.365 28.797 2.653 1.00 0.00 H new ATOM 0 HD2 LYS A 37 43.970 29.685 0.318 1.00 0.00 H new ATOM 0 HD3 LYS A 37 45.300 28.697 -0.255 1.00 0.00 H new ATOM 0 HE2 LYS A 37 43.640 26.935 1.249 1.00 0.00 H new ATOM 0 HE3 LYS A 37 42.541 27.916 0.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 43.256 25.969 -0.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 43.818 27.377 -1.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 44.884 26.426 -0.768 1.00 0.00 H new ATOM 587 N ASP A 38 49.366 30.929 2.420 1.00 0.00 N ATOM 588 CA ASP A 38 50.309 32.023 2.586 1.00 0.00 C ATOM 589 C ASP A 38 51.733 31.464 2.602 1.00 0.00 C ATOM 590 O ASP A 38 52.607 32.002 3.280 1.00 0.00 O ATOM 591 CB ASP A 38 50.074 32.757 3.907 1.00 0.00 C ATOM 592 CG ASP A 38 49.885 34.270 3.782 1.00 0.00 C ATOM 593 OD1 ASP A 38 50.609 34.867 2.956 1.00 0.00 O ATOM 594 OD2 ASP A 38 49.020 34.797 4.515 1.00 0.00 O ATOM 0 H ASP A 38 49.568 30.103 2.983 1.00 0.00 H new ATOM 0 HA ASP A 38 50.169 32.718 1.758 1.00 0.00 H new ATOM 0 HB2 ASP A 38 49.192 32.334 4.388 1.00 0.00 H new ATOM 0 HB3 ASP A 38 50.920 32.565 4.567 1.00 0.00 H new ATOM 599 N CYS A 39 51.922 30.393 1.845 1.00 0.00 N ATOM 600 CA CYS A 39 53.226 29.756 1.764 1.00 0.00 C ATOM 601 C CYS A 39 54.145 30.646 0.924 1.00 0.00 C ATOM 602 O CYS A 39 53.751 31.124 -0.138 1.00 0.00 O ATOM 603 CB CYS A 39 53.129 28.339 1.194 1.00 0.00 C ATOM 604 SG CYS A 39 54.738 27.485 1.363 1.00 0.00 S ATOM 0 H CYS A 39 51.195 29.951 1.283 1.00 0.00 H new ATOM 0 HA CYS A 39 53.643 29.647 2.765 1.00 0.00 H new ATOM 0 HB2 CYS A 39 52.354 27.780 1.718 1.00 0.00 H new ATOM 0 HB3 CYS A 39 52.838 28.380 0.144 1.00 0.00 H new ATOM 0 HG CYS A 39 54.742 26.416 0.624 1.00 0.00 H new ATOM 609 N PRO A 40 55.384 30.849 1.447 1.00 0.00 N ATOM 610 CA PRO A 40 56.362 31.673 0.759 1.00 0.00 C ATOM 611 C PRO A 40 56.952 30.935 -0.445 1.00 0.00 C ATOM 612 O PRO A 40 57.830 31.457 -1.129 1.00 0.00 O ATOM 613 CB PRO A 40 57.400 32.016 1.814 1.00 0.00 C ATOM 614 CG PRO A 40 57.217 30.996 2.926 1.00 0.00 C ATOM 615 CD PRO A 40 55.885 30.299 2.704 1.00 0.00 C ATOM 0 HA PRO A 40 55.927 32.580 0.339 1.00 0.00 H new ATOM 0 HB2 PRO A 40 58.408 31.967 1.401 1.00 0.00 H new ATOM 0 HB3 PRO A 40 57.257 33.030 2.187 1.00 0.00 H new ATOM 0 HG2 PRO A 40 58.032 30.273 2.918 1.00 0.00 H new ATOM 0 HG3 PRO A 40 57.234 31.486 3.900 1.00 0.00 H new ATOM 0 HD2 PRO A 40 56.009 29.218 2.642 1.00 0.00 H new ATOM 0 HD3 PRO A 40 55.195 30.494 3.525 1.00 0.00 H new ATOM 623 N LYS A 41 56.445 29.730 -0.665 1.00 0.00 N ATOM 624 CA LYS A 41 56.911 28.915 -1.774 1.00 0.00 C ATOM 625 C LYS A 41 56.168 29.320 -3.048 1.00 0.00 C ATOM 626 O LYS A 41 56.696 29.181 -4.150 1.00 0.00 O ATOM 627 CB LYS A 41 56.784 27.427 -1.435 1.00 0.00 C ATOM 628 CG LYS A 41 58.068 26.673 -1.787 1.00 0.00 C ATOM 629 CD LYS A 41 58.474 25.726 -0.657 1.00 0.00 C ATOM 630 CE LYS A 41 58.506 26.456 0.686 1.00 0.00 C ATOM 631 NZ LYS A 41 59.436 25.784 1.622 1.00 0.00 N ATOM 0 H LYS A 41 55.717 29.299 -0.095 1.00 0.00 H new ATOM 0 HA LYS A 41 57.972 29.089 -1.955 1.00 0.00 H new ATOM 0 HB2 LYS A 41 56.568 27.309 -0.373 1.00 0.00 H new ATOM 0 HB3 LYS A 41 55.944 26.997 -1.980 1.00 0.00 H new ATOM 0 HG2 LYS A 41 57.921 26.106 -2.706 1.00 0.00 H new ATOM 0 HG3 LYS A 41 58.872 27.385 -1.977 1.00 0.00 H new ATOM 0 HD2 LYS A 41 57.772 24.894 -0.606 1.00 0.00 H new ATOM 0 HD3 LYS A 41 59.456 25.302 -0.868 1.00 0.00 H new ATOM 0 HE2 LYS A 41 58.816 27.490 0.537 1.00 0.00 H new ATOM 0 HE3 LYS A 41 57.505 26.482 1.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 59.297 26.162 2.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 59.249 24.761 1.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 60.416 25.957 1.321 1.00 0.00 H new ATOM 667 N PRO A 43 55.382 30.367 -6.067 1.00 0.00 N ATOM 668 CA PRO A 43 56.201 31.005 -7.083 1.00 0.00 C ATOM 669 C PRO A 43 55.372 31.979 -7.924 1.00 0.00 C ATOM 670 O PRO A 43 54.150 32.034 -7.792 1.00 0.00 O ATOM 671 CB PRO A 43 56.779 29.860 -7.898 1.00 0.00 C ATOM 672 CG PRO A 43 55.902 28.654 -7.605 1.00 0.00 C ATOM 673 CD PRO A 43 55.054 28.981 -6.386 1.00 0.00 C ATOM 0 HA PRO A 43 56.998 31.616 -6.659 1.00 0.00 H new ATOM 0 HB2 PRO A 43 56.774 30.097 -8.962 1.00 0.00 H new ATOM 0 HB3 PRO A 43 57.815 29.666 -7.619 1.00 0.00 H new ATOM 0 HG2 PRO A 43 55.268 28.426 -8.462 1.00 0.00 H new ATOM 0 HG3 PRO A 43 56.515 27.772 -7.419 1.00 0.00 H new ATOM 0 HD2 PRO A 43 53.992 28.865 -6.600 1.00 0.00 H new ATOM 0 HD3 PRO A 43 55.286 28.317 -5.553 1.00 0.00 H new ATOM 681 N ARG A 44 56.070 32.722 -8.770 1.00 0.00 N ATOM 682 CA ARG A 44 55.414 33.691 -9.632 1.00 0.00 C ATOM 683 C ARG A 44 56.446 34.417 -10.497 1.00 0.00 C ATOM 684 O ARG A 44 56.576 35.637 -10.422 1.00 0.00 O ATOM 685 CB ARG A 44 54.634 34.719 -8.812 1.00 0.00 C ATOM 686 CG ARG A 44 53.662 35.504 -9.696 1.00 0.00 C ATOM 687 CD ARG A 44 52.561 36.156 -8.857 1.00 0.00 C ATOM 688 NE ARG A 44 52.041 37.355 -9.550 1.00 0.00 N ATOM 689 CZ ARG A 44 52.586 38.576 -9.454 1.00 0.00 C ATOM 690 NH1 ARG A 44 53.671 38.766 -8.692 1.00 0.00 N ATOM 691 NH2 ARG A 44 52.046 39.605 -10.119 1.00 0.00 N ATOM 0 H ARG A 44 57.083 32.673 -8.877 1.00 0.00 H new ATOM 0 HA ARG A 44 54.717 33.148 -10.270 1.00 0.00 H new ATOM 0 HB2 ARG A 44 54.083 34.214 -8.019 1.00 0.00 H new ATOM 0 HB3 ARG A 44 55.328 35.407 -8.329 1.00 0.00 H new ATOM 0 HG2 ARG A 44 54.205 36.271 -10.248 1.00 0.00 H new ATOM 0 HG3 ARG A 44 53.215 34.837 -10.433 1.00 0.00 H new ATOM 0 HD2 ARG A 44 51.753 35.445 -8.687 1.00 0.00 H new ATOM 0 HD3 ARG A 44 52.954 36.433 -7.879 1.00 0.00 H new ATOM 0 HE ARG A 44 51.215 37.246 -10.138 1.00 0.00 H new ATOM 0 HH11 ARG A 44 54.082 37.982 -8.185 1.00 0.00 H new ATOM 0 HH12 ARG A 44 54.086 39.695 -8.618 1.00 0.00 H new ATOM 0 HH21 ARG A 44 51.220 39.460 -10.699 1.00 0.00 H new ATOM 0 HH22 ARG A 44 52.461 40.534 -10.046 1.00 0.00 H new ATOM 705 N GLY A 45 57.154 33.634 -11.298 1.00 0.00 N ATOM 706 CA GLY A 45 58.171 34.186 -12.177 1.00 0.00 C ATOM 707 C GLY A 45 59.167 35.043 -11.392 1.00 0.00 C ATOM 708 O GLY A 45 58.945 35.343 -10.221 1.00 0.00 O ATOM 0 H GLY A 45 57.043 32.622 -11.357 1.00 0.00 H new ATOM 0 HA2 GLY A 45 58.700 33.377 -12.681 1.00 0.00 H new ATOM 0 HA3 GLY A 45 57.698 34.789 -12.952 1.00 0.00 H new ATOM 712 N PRO A 46 60.273 35.421 -12.088 1.00 0.00 N ATOM 713 CA PRO A 46 60.459 35.022 -13.473 1.00 0.00 C ATOM 714 C PRO A 46 60.859 33.548 -13.570 1.00 0.00 C ATOM 715 O PRO A 46 60.797 32.818 -12.582 1.00 0.00 O ATOM 716 CB PRO A 46 61.522 35.964 -14.014 1.00 0.00 C ATOM 717 CG PRO A 46 62.223 36.545 -12.797 1.00 0.00 C ATOM 718 CD PRO A 46 61.371 36.236 -11.577 1.00 0.00 C ATOM 0 HA PRO A 46 59.543 35.098 -14.060 1.00 0.00 H new ATOM 0 HB2 PRO A 46 62.226 35.432 -14.653 1.00 0.00 H new ATOM 0 HB3 PRO A 46 61.074 36.752 -14.620 1.00 0.00 H new ATOM 0 HG2 PRO A 46 63.218 36.113 -12.687 1.00 0.00 H new ATOM 0 HG3 PRO A 46 62.353 37.621 -12.909 1.00 0.00 H new ATOM 0 HD2 PRO A 46 61.943 35.700 -10.820 1.00 0.00 H new ATOM 0 HD3 PRO A 46 61.002 37.149 -11.110 1.00 0.00 H new ATOM 726 N ARG A 47 61.263 33.156 -14.770 1.00 0.00 N ATOM 727 CA ARG A 47 61.674 31.783 -15.008 1.00 0.00 C ATOM 728 C ARG A 47 63.127 31.739 -15.487 1.00 0.00 C ATOM 729 O ARG A 47 63.449 32.268 -16.550 1.00 0.00 O ATOM 730 CB ARG A 47 60.780 31.115 -16.054 1.00 0.00 C ATOM 731 CG ARG A 47 60.899 31.816 -17.408 1.00 0.00 C ATOM 732 CD ARG A 47 61.629 30.933 -18.422 1.00 0.00 C ATOM 733 NE ARG A 47 62.335 31.775 -19.412 1.00 0.00 N ATOM 734 CZ ARG A 47 61.766 32.265 -20.522 1.00 0.00 C ATOM 735 NH1 ARG A 47 60.481 31.999 -20.791 1.00 0.00 N ATOM 736 NH2 ARG A 47 62.484 33.020 -21.365 1.00 0.00 N ATOM 0 H ARG A 47 61.314 33.765 -15.587 1.00 0.00 H new ATOM 0 HA ARG A 47 61.581 31.241 -14.067 1.00 0.00 H new ATOM 0 HB2 ARG A 47 61.058 30.066 -16.158 1.00 0.00 H new ATOM 0 HB3 ARG A 47 59.743 31.138 -15.719 1.00 0.00 H new ATOM 0 HG2 ARG A 47 59.905 32.061 -17.783 1.00 0.00 H new ATOM 0 HG3 ARG A 47 61.435 32.757 -17.288 1.00 0.00 H new ATOM 0 HD2 ARG A 47 62.341 30.288 -17.908 1.00 0.00 H new ATOM 0 HD3 ARG A 47 60.917 30.282 -18.929 1.00 0.00 H new ATOM 0 HE ARG A 47 63.316 31.996 -19.239 1.00 0.00 H new ATOM 0 HH11 ARG A 47 59.935 31.423 -20.151 1.00 0.00 H new ATOM 0 HH12 ARG A 47 60.049 32.373 -21.636 1.00 0.00 H new ATOM 0 HH21 ARG A 47 63.463 33.221 -21.162 1.00 0.00 H new ATOM 0 HH22 ARG A 47 62.051 33.393 -22.210 1.00 0.00 H new ATOM 750 N GLY A 48 63.964 31.105 -14.680 1.00 0.00 N ATOM 751 CA GLY A 48 65.375 30.986 -15.008 1.00 0.00 C ATOM 752 C GLY A 48 66.039 29.884 -14.180 1.00 0.00 C ATOM 753 O GLY A 48 66.269 30.054 -12.984 1.00 0.00 O ATOM 0 H GLY A 48 63.693 30.668 -13.799 1.00 0.00 H new ATOM 0 HA2 GLY A 48 65.488 30.766 -16.070 1.00 0.00 H new ATOM 0 HA3 GLY A 48 65.876 31.936 -14.824 1.00 0.00 H new ATOM 757 N PRO A 49 66.336 28.749 -14.868 1.00 0.00 N ATOM 758 CA PRO A 49 66.969 27.619 -14.209 1.00 0.00 C ATOM 759 C PRO A 49 68.452 27.894 -13.954 1.00 0.00 C ATOM 760 O PRO A 49 68.988 28.902 -14.412 1.00 0.00 O ATOM 761 CB PRO A 49 66.735 26.439 -15.139 1.00 0.00 C ATOM 762 CG PRO A 49 66.389 27.038 -16.493 1.00 0.00 C ATOM 763 CD PRO A 49 66.078 28.512 -16.285 1.00 0.00 C ATOM 0 HA PRO A 49 66.552 27.420 -13.222 1.00 0.00 H new ATOM 0 HB2 PRO A 49 67.624 25.811 -15.205 1.00 0.00 H new ATOM 0 HB3 PRO A 49 65.926 25.808 -14.773 1.00 0.00 H new ATOM 0 HG2 PRO A 49 67.220 26.918 -17.187 1.00 0.00 H new ATOM 0 HG3 PRO A 49 65.532 26.525 -16.930 1.00 0.00 H new ATOM 0 HD2 PRO A 49 66.708 29.142 -16.913 1.00 0.00 H new ATOM 0 HD3 PRO A 49 65.043 28.739 -16.542 1.00 0.00 H new ATOM 771 N ARG A 50 69.073 26.978 -13.225 1.00 0.00 N ATOM 772 CA ARG A 50 70.484 27.109 -12.903 1.00 0.00 C ATOM 773 C ARG A 50 71.076 25.745 -12.544 1.00 0.00 C ATOM 774 O ARG A 50 70.912 25.269 -11.423 1.00 0.00 O ATOM 775 CB ARG A 50 70.696 28.073 -11.733 1.00 0.00 C ATOM 776 CG ARG A 50 72.186 28.316 -11.485 1.00 0.00 C ATOM 777 CD ARG A 50 72.721 27.374 -10.404 1.00 0.00 C ATOM 778 NE ARG A 50 73.930 27.958 -9.779 1.00 0.00 N ATOM 779 CZ ARG A 50 73.904 28.799 -8.736 1.00 0.00 C ATOM 780 NH1 ARG A 50 72.733 29.159 -8.194 1.00 0.00 N ATOM 781 NH2 ARG A 50 75.050 29.278 -8.234 1.00 0.00 N ATOM 0 H ARG A 50 68.625 26.143 -12.848 1.00 0.00 H new ATOM 0 HA ARG A 50 70.988 27.508 -13.783 1.00 0.00 H new ATOM 0 HB2 ARG A 50 70.200 29.020 -11.943 1.00 0.00 H new ATOM 0 HB3 ARG A 50 70.236 27.665 -10.833 1.00 0.00 H new ATOM 0 HG2 ARG A 50 72.742 28.167 -12.411 1.00 0.00 H new ATOM 0 HG3 ARG A 50 72.344 29.351 -11.182 1.00 0.00 H new ATOM 0 HD2 ARG A 50 71.956 27.204 -9.647 1.00 0.00 H new ATOM 0 HD3 ARG A 50 72.959 26.404 -10.840 1.00 0.00 H new ATOM 0 HE ARG A 50 74.839 27.704 -10.166 1.00 0.00 H new ATOM 0 HH11 ARG A 50 71.861 28.793 -8.575 1.00 0.00 H new ATOM 0 HH12 ARG A 50 72.714 29.799 -7.400 1.00 0.00 H new ATOM 0 HH21 ARG A 50 75.942 29.003 -8.646 1.00 0.00 H new ATOM 0 HH22 ARG A 50 75.031 29.918 -7.440 1.00 0.00 H new ATOM 795 N PRO A 51 71.771 25.138 -13.544 1.00 0.00 N ATOM 796 CA PRO A 51 72.388 23.838 -13.344 1.00 0.00 C ATOM 797 C PRO A 51 73.652 23.957 -12.491 1.00 0.00 C ATOM 798 O PRO A 51 74.088 25.061 -12.171 1.00 0.00 O ATOM 799 CB PRO A 51 72.663 23.315 -14.745 1.00 0.00 C ATOM 800 CG PRO A 51 72.620 24.528 -15.659 1.00 0.00 C ATOM 801 CD PRO A 51 71.986 25.673 -14.885 1.00 0.00 C ATOM 0 HA PRO A 51 71.748 23.148 -12.794 1.00 0.00 H new ATOM 0 HB2 PRO A 51 73.634 22.823 -14.794 1.00 0.00 H new ATOM 0 HB3 PRO A 51 71.917 22.577 -15.040 1.00 0.00 H new ATOM 0 HG2 PRO A 51 73.625 24.797 -15.984 1.00 0.00 H new ATOM 0 HG3 PRO A 51 72.043 24.309 -16.557 1.00 0.00 H new ATOM 0 HD2 PRO A 51 72.639 26.546 -14.863 1.00 0.00 H new ATOM 0 HD3 PRO A 51 71.047 25.988 -15.341 1.00 0.00 H new ATOM 809 N GLN A 52 74.205 22.803 -12.147 1.00 0.00 N ATOM 810 CA GLN A 52 75.410 22.763 -11.337 1.00 0.00 C ATOM 811 C GLN A 52 76.361 21.680 -11.853 1.00 0.00 C ATOM 812 O GLN A 52 75.961 20.817 -12.632 1.00 0.00 O ATOM 813 CB GLN A 52 75.072 22.538 -9.862 1.00 0.00 C ATOM 814 CG GLN A 52 76.048 23.290 -8.955 1.00 0.00 C ATOM 815 CD GLN A 52 76.486 22.417 -7.777 1.00 0.00 C ATOM 816 OE1 GLN A 52 75.681 21.871 -7.043 1.00 0.00 O ATOM 817 NE2 GLN A 52 77.806 22.318 -7.640 1.00 0.00 N ATOM 0 H GLN A 52 73.840 21.889 -12.415 1.00 0.00 H new ATOM 0 HA GLN A 52 75.911 23.728 -11.418 1.00 0.00 H new ATOM 0 HB2 GLN A 52 74.054 22.873 -9.663 1.00 0.00 H new ATOM 0 HB3 GLN A 52 75.107 21.472 -9.636 1.00 0.00 H new ATOM 0 HG2 GLN A 52 76.922 23.596 -9.530 1.00 0.00 H new ATOM 0 HG3 GLN A 52 75.577 24.200 -8.583 1.00 0.00 H new ATOM 0 HE21 GLN A 52 78.424 22.802 -8.291 1.00 0.00 H new ATOM 0 HE22 GLN A 52 78.200 21.758 -6.884 1.00 0.00 H new ATOM 826 N THR A 53 77.603 21.762 -11.397 1.00 0.00 N ATOM 827 CA THR A 53 78.614 20.800 -11.802 1.00 0.00 C ATOM 828 C THR A 53 78.811 19.743 -10.714 1.00 0.00 C ATOM 829 O THR A 53 78.638 20.027 -9.530 1.00 0.00 O ATOM 830 CB THR A 53 79.891 21.571 -12.140 1.00 0.00 C ATOM 831 OG1 THR A 53 79.546 22.322 -13.301 1.00 0.00 O ATOM 832 CG2 THR A 53 81.020 20.653 -12.612 1.00 0.00 C ATOM 0 H THR A 53 77.932 22.480 -10.751 1.00 0.00 H new ATOM 0 HA THR A 53 78.304 20.251 -12.691 1.00 0.00 H new ATOM 0 HB THR A 53 80.220 22.131 -11.265 1.00 0.00 H new ATOM 0 HG1 THR A 53 80.318 22.854 -13.588 1.00 0.00 H new ATOM 0 HG21 THR A 53 81.903 21.250 -12.839 1.00 0.00 H new ATOM 0 HG22 THR A 53 81.258 19.936 -11.826 1.00 0.00 H new ATOM 0 HG23 THR A 53 80.704 20.118 -13.507 1.00 0.00 H new ATOM 840 N SER A 54 79.171 18.546 -11.154 1.00 0.00 N ATOM 841 CA SER A 54 79.393 17.445 -10.232 1.00 0.00 C ATOM 842 C SER A 54 80.570 16.593 -10.711 1.00 0.00 C ATOM 843 O SER A 54 81.050 16.763 -11.831 1.00 0.00 O ATOM 844 CB SER A 54 78.138 16.584 -10.089 1.00 0.00 C ATOM 845 OG SER A 54 78.116 15.871 -8.855 1.00 0.00 O ATOM 0 H SER A 54 79.314 18.315 -12.137 1.00 0.00 H new ATOM 0 HA SER A 54 79.628 17.861 -9.252 1.00 0.00 H new ATOM 0 HB2 SER A 54 77.254 17.218 -10.157 1.00 0.00 H new ATOM 0 HB3 SER A 54 78.087 15.877 -10.917 1.00 0.00 H new ATOM 0 HG SER A 54 77.298 15.334 -8.802 1.00 0.00 H new