USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=8 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 153:sc= -2.33! USER MOD Set 1.2: A 29 CYS SG : rot -50:sc= -8.65! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -3.73! K(o=-17!,f=-18) USER MOD Set 1.4: A 39 CYS SG : rot -167:sc= -2.6! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.231 K(o=-0.23,f=-1.1) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= -1.45 K(o=-1.4,f=-4.8!) 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+ -145:sc= 0.65 (180deg=-0.113) USER MOD Single : A 52 GLN : amide:sc= 0 K(o=0,f=-0.94) 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 64.704 4.130 -10.413 1.00 0.00 N ATOM 93 CA LYS A 8 64.023 4.733 -9.279 1.00 0.00 C ATOM 94 C LYS A 8 62.519 4.476 -9.398 1.00 0.00 C ATOM 95 O LYS A 8 62.062 3.883 -10.375 1.00 0.00 O ATOM 96 CB LYS A 8 64.386 6.214 -9.162 1.00 0.00 C ATOM 97 CG LYS A 8 63.758 7.024 -10.298 1.00 0.00 C ATOM 98 CD LYS A 8 64.760 8.026 -10.876 1.00 0.00 C ATOM 99 CE LYS A 8 64.329 9.464 -10.583 1.00 0.00 C ATOM 100 NZ LYS A 8 64.594 9.808 -9.169 1.00 0.00 N ATOM 0 HA LYS A 8 64.353 4.273 -8.348 1.00 0.00 H new ATOM 0 HB2 LYS A 8 64.044 6.601 -8.202 1.00 0.00 H new ATOM 0 HB3 LYS A 8 65.470 6.329 -9.184 1.00 0.00 H new ATOM 0 HG2 LYS A 8 63.417 6.351 -11.084 1.00 0.00 H new ATOM 0 HG3 LYS A 8 62.880 7.554 -9.929 1.00 0.00 H new ATOM 0 HD2 LYS A 8 65.747 7.845 -10.451 1.00 0.00 H new ATOM 0 HD3 LYS A 8 64.845 7.880 -11.953 1.00 0.00 H new ATOM 0 HE2 LYS A 8 64.866 10.151 -11.237 1.00 0.00 H new ATOM 0 HE3 LYS A 8 63.267 9.583 -10.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 64.295 10.788 -8.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 64.062 9.164 -8.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 65.611 9.715 -8.974 1.00 0.00 H new ATOM 114 N GLN A 9 61.791 4.933 -8.390 1.00 0.00 N ATOM 115 CA GLN A 9 60.349 4.761 -8.369 1.00 0.00 C ATOM 116 C GLN A 9 59.675 5.995 -7.765 1.00 0.00 C ATOM 117 O GLN A 9 60.265 6.683 -6.934 1.00 0.00 O ATOM 118 CB GLN A 9 59.959 3.494 -7.606 1.00 0.00 C ATOM 119 CG GLN A 9 58.517 3.088 -7.917 1.00 0.00 C ATOM 120 CD GLN A 9 58.384 2.599 -9.360 1.00 0.00 C ATOM 121 OE1 GLN A 9 59.311 2.070 -9.952 1.00 0.00 O ATOM 122 NE2 GLN A 9 57.182 2.806 -9.892 1.00 0.00 N ATOM 0 H GLN A 9 62.174 5.423 -7.581 1.00 0.00 H new ATOM 0 HA GLN A 9 60.002 4.648 -9.396 1.00 0.00 H new ATOM 0 HB2 GLN A 9 60.635 2.682 -7.873 1.00 0.00 H new ATOM 0 HB3 GLN A 9 60.070 3.662 -6.535 1.00 0.00 H new ATOM 0 HG2 GLN A 9 58.201 2.301 -7.232 1.00 0.00 H new ATOM 0 HG3 GLN A 9 57.853 3.937 -7.754 1.00 0.00 H new ATOM 0 HE21 GLN A 9 56.451 3.255 -9.340 1.00 0.00 H new ATOM 0 HE22 GLN A 9 56.992 2.516 -10.851 1.00 0.00 H new ATOM 131 N ASP A 10 58.449 6.235 -8.205 1.00 0.00 N ATOM 132 CA ASP A 10 57.689 7.374 -7.719 1.00 0.00 C ATOM 133 C ASP A 10 56.359 6.884 -7.142 1.00 0.00 C ATOM 134 O ASP A 10 55.592 6.208 -7.826 1.00 0.00 O ATOM 135 CB ASP A 10 57.380 8.355 -8.851 1.00 0.00 C ATOM 136 CG ASP A 10 56.457 7.813 -9.943 1.00 0.00 C ATOM 137 OD1 ASP A 10 56.739 6.692 -10.419 1.00 0.00 O ATOM 138 OD2 ASP A 10 55.490 8.531 -10.277 1.00 0.00 O ATOM 0 H ASP A 10 57.963 5.660 -8.893 1.00 0.00 H new ATOM 0 HA ASP A 10 58.286 7.878 -6.959 1.00 0.00 H new ATOM 0 HB2 ASP A 10 56.926 9.249 -8.423 1.00 0.00 H new ATOM 0 HB3 ASP A 10 58.319 8.664 -9.310 1.00 0.00 H new ATOM 143 N ARG A 11 56.126 7.245 -5.888 1.00 0.00 N ATOM 144 CA ARG A 11 54.902 6.851 -5.212 1.00 0.00 C ATOM 145 C ARG A 11 54.060 8.084 -4.878 1.00 0.00 C ATOM 146 O ARG A 11 54.598 9.169 -4.666 1.00 0.00 O ATOM 147 CB ARG A 11 55.207 6.086 -3.922 1.00 0.00 C ATOM 148 CG ARG A 11 54.711 4.641 -4.011 1.00 0.00 C ATOM 149 CD ARG A 11 54.975 3.889 -2.705 1.00 0.00 C ATOM 150 NE ARG A 11 55.664 2.610 -2.988 1.00 0.00 N ATOM 151 CZ ARG A 11 56.418 1.949 -2.098 1.00 0.00 C ATOM 152 NH1 ARG A 11 56.584 2.443 -0.864 1.00 0.00 N ATOM 153 NH2 ARG A 11 57.005 0.795 -2.444 1.00 0.00 N ATOM 0 H ARG A 11 56.764 7.806 -5.323 1.00 0.00 H new ATOM 0 HA ARG A 11 54.346 6.198 -5.886 1.00 0.00 H new ATOM 0 HB2 ARG A 11 56.281 6.095 -3.735 1.00 0.00 H new ATOM 0 HB3 ARG A 11 54.732 6.586 -3.078 1.00 0.00 H new ATOM 0 HG2 ARG A 11 53.643 4.632 -4.230 1.00 0.00 H new ATOM 0 HG3 ARG A 11 55.210 4.132 -4.835 1.00 0.00 H new ATOM 0 HD2 ARG A 11 55.585 4.501 -2.040 1.00 0.00 H new ATOM 0 HD3 ARG A 11 54.034 3.698 -2.189 1.00 0.00 H new ATOM 0 HE ARG A 11 55.559 2.206 -3.919 1.00 0.00 H new ATOM 0 HH11 ARG A 11 56.137 3.322 -0.602 1.00 0.00 H new ATOM 0 HH12 ARG A 11 57.157 1.941 -0.186 1.00 0.00 H new ATOM 0 HH21 ARG A 11 56.878 0.420 -3.384 1.00 0.00 H new ATOM 0 HH22 ARG A 11 57.579 0.292 -1.767 1.00 0.00 H new ATOM 167 N GLN A 12 52.751 7.875 -4.842 1.00 0.00 N ATOM 168 CA GLN A 12 51.830 8.955 -4.537 1.00 0.00 C ATOM 169 C GLN A 12 50.624 8.423 -3.760 1.00 0.00 C ATOM 170 O GLN A 12 49.579 8.140 -4.344 1.00 0.00 O ATOM 171 CB GLN A 12 51.384 9.673 -5.814 1.00 0.00 C ATOM 172 CG GLN A 12 51.057 11.141 -5.532 1.00 0.00 C ATOM 173 CD GLN A 12 49.559 11.408 -5.691 1.00 0.00 C ATOM 174 OE1 GLN A 12 48.831 11.597 -4.730 1.00 0.00 O ATOM 175 NE2 GLN A 12 49.142 11.415 -6.953 1.00 0.00 N ATOM 0 H GLN A 12 52.308 6.974 -5.019 1.00 0.00 H new ATOM 0 HA GLN A 12 52.349 9.681 -3.912 1.00 0.00 H new ATOM 0 HB2 GLN A 12 52.172 9.610 -6.565 1.00 0.00 H new ATOM 0 HB3 GLN A 12 50.508 9.175 -6.229 1.00 0.00 H new ATOM 0 HG2 GLN A 12 51.371 11.400 -4.521 1.00 0.00 H new ATOM 0 HG3 GLN A 12 51.619 11.780 -6.213 1.00 0.00 H new ATOM 0 HE21 GLN A 12 49.805 11.249 -7.710 1.00 0.00 H new ATOM 0 HE22 GLN A 12 48.159 11.586 -7.164 1.00 0.00 H new ATOM 184 N GLY A 13 50.810 8.300 -2.453 1.00 0.00 N ATOM 185 CA GLY A 13 49.752 7.806 -1.590 1.00 0.00 C ATOM 186 C GLY A 13 49.627 8.664 -0.329 1.00 0.00 C ATOM 187 O GLY A 13 50.601 9.271 0.112 1.00 0.00 O ATOM 0 H GLY A 13 51.678 8.534 -1.972 1.00 0.00 H new ATOM 0 HA2 GLY A 13 48.806 7.808 -2.131 1.00 0.00 H new ATOM 0 HA3 GLY A 13 49.958 6.772 -1.312 1.00 0.00 H new ATOM 191 N GLY A 14 48.419 8.688 0.214 1.00 0.00 N ATOM 192 CA GLY A 14 48.153 9.461 1.414 1.00 0.00 C ATOM 193 C GLY A 14 47.445 8.611 2.471 1.00 0.00 C ATOM 194 O GLY A 14 46.582 7.797 2.142 1.00 0.00 O ATOM 0 H GLY A 14 47.613 8.184 -0.156 1.00 0.00 H new ATOM 0 HA2 GLY A 14 49.090 9.844 1.819 1.00 0.00 H new ATOM 0 HA3 GLY A 14 47.537 10.325 1.165 1.00 0.00 H new ATOM 198 N GLU A 15 47.836 8.826 3.718 1.00 0.00 N ATOM 199 CA GLU A 15 47.250 8.088 4.824 1.00 0.00 C ATOM 200 C GLU A 15 47.098 8.996 6.046 1.00 0.00 C ATOM 201 O GLU A 15 47.837 9.968 6.198 1.00 0.00 O ATOM 202 CB GLU A 15 48.083 6.850 5.161 1.00 0.00 C ATOM 203 CG GLU A 15 47.870 5.746 4.124 1.00 0.00 C ATOM 204 CD GLU A 15 47.797 4.372 4.792 1.00 0.00 C ATOM 205 OE1 GLU A 15 48.873 3.880 5.197 1.00 0.00 O ATOM 206 OE2 GLU A 15 46.669 3.843 4.884 1.00 0.00 O ATOM 0 H GLU A 15 48.552 9.501 3.987 1.00 0.00 H new ATOM 0 HA GLU A 15 46.259 7.747 4.523 1.00 0.00 H new ATOM 0 HB2 GLU A 15 49.139 7.118 5.201 1.00 0.00 H new ATOM 0 HB3 GLU A 15 47.810 6.482 6.150 1.00 0.00 H new ATOM 0 HG2 GLU A 15 46.950 5.935 3.571 1.00 0.00 H new ATOM 0 HG3 GLU A 15 48.685 5.760 3.401 1.00 0.00 H new ATOM 332 N ASP A 22 48.385 20.430 11.154 1.00 0.00 N ATOM 333 CA ASP A 22 48.039 21.232 12.316 1.00 0.00 C ATOM 334 C ASP A 22 47.327 22.505 11.858 1.00 0.00 C ATOM 335 O ASP A 22 47.595 23.014 10.771 1.00 0.00 O ATOM 336 CB ASP A 22 49.290 21.643 13.094 1.00 0.00 C ATOM 337 CG ASP A 22 49.343 21.151 14.542 1.00 0.00 C ATOM 338 OD1 ASP A 22 48.627 20.169 14.834 1.00 0.00 O ATOM 339 OD2 ASP A 22 50.098 21.768 15.324 1.00 0.00 O ATOM 0 HA ASP A 22 47.395 20.633 12.960 1.00 0.00 H new ATOM 0 HB2 ASP A 22 50.167 21.268 12.567 1.00 0.00 H new ATOM 0 HB3 ASP A 22 49.359 22.731 13.093 1.00 0.00 H new ATOM 344 N ARG A 23 46.433 22.984 12.711 1.00 0.00 N ATOM 345 CA ARG A 23 45.680 24.190 12.409 1.00 0.00 C ATOM 346 C ARG A 23 46.620 25.393 12.315 1.00 0.00 C ATOM 347 O ARG A 23 46.211 26.473 11.893 1.00 0.00 O ATOM 348 CB ARG A 23 44.620 24.460 13.477 1.00 0.00 C ATOM 349 CG ARG A 23 43.453 23.478 13.353 1.00 0.00 C ATOM 350 CD ARG A 23 42.733 23.650 12.015 1.00 0.00 C ATOM 351 NE ARG A 23 41.410 22.987 12.062 1.00 0.00 N ATOM 352 CZ ARG A 23 40.513 23.029 11.069 1.00 0.00 C ATOM 353 NH1 ARG A 23 40.790 23.701 9.943 1.00 0.00 N ATOM 354 NH2 ARG A 23 39.338 22.397 11.200 1.00 0.00 N ATOM 0 H ARG A 23 46.213 22.559 13.612 1.00 0.00 H new ATOM 0 HA ARG A 23 45.182 24.039 11.451 1.00 0.00 H new ATOM 0 HB2 ARG A 23 45.067 24.376 14.468 1.00 0.00 H new ATOM 0 HB3 ARG A 23 44.252 25.481 13.379 1.00 0.00 H new ATOM 0 HG2 ARG A 23 43.822 22.456 13.443 1.00 0.00 H new ATOM 0 HG3 ARG A 23 42.751 23.637 14.171 1.00 0.00 H new ATOM 0 HD2 ARG A 23 42.610 24.710 11.793 1.00 0.00 H new ATOM 0 HD3 ARG A 23 43.334 23.224 11.212 1.00 0.00 H new ATOM 0 HE ARG A 23 41.167 22.465 12.904 1.00 0.00 H new ATOM 0 HH11 ARG A 23 41.685 24.181 9.842 1.00 0.00 H new ATOM 0 HH12 ARG A 23 40.106 23.733 9.187 1.00 0.00 H new ATOM 0 HH21 ARG A 23 39.127 21.884 12.056 1.00 0.00 H new ATOM 0 HH22 ARG A 23 38.655 22.429 10.443 1.00 0.00 H new ATOM 368 N ASP A 24 47.862 25.166 12.717 1.00 0.00 N ATOM 369 CA ASP A 24 48.863 26.218 12.684 1.00 0.00 C ATOM 370 C ASP A 24 50.084 25.731 11.902 1.00 0.00 C ATOM 371 O ASP A 24 51.209 26.145 12.178 1.00 0.00 O ATOM 372 CB ASP A 24 49.322 26.586 14.096 1.00 0.00 C ATOM 373 CG ASP A 24 49.083 28.043 14.495 1.00 0.00 C ATOM 374 OD1 ASP A 24 49.909 28.887 14.084 1.00 0.00 O ATOM 375 OD2 ASP A 24 48.082 28.281 15.204 1.00 0.00 O ATOM 0 H ASP A 24 48.198 24.269 13.067 1.00 0.00 H new ATOM 0 HA ASP A 24 48.417 27.092 12.210 1.00 0.00 H new ATOM 0 HB2 ASP A 24 48.808 25.941 14.808 1.00 0.00 H new ATOM 0 HB3 ASP A 24 50.387 26.371 14.183 1.00 0.00 H new ATOM 380 N GLN A 25 49.821 24.858 10.940 1.00 0.00 N ATOM 381 CA GLN A 25 50.884 24.310 10.116 1.00 0.00 C ATOM 382 C GLN A 25 50.662 24.680 8.648 1.00 0.00 C ATOM 383 O GLN A 25 49.652 25.293 8.304 1.00 0.00 O ATOM 384 CB GLN A 25 50.986 22.794 10.289 1.00 0.00 C ATOM 385 CG GLN A 25 52.355 22.396 10.848 1.00 0.00 C ATOM 386 CD GLN A 25 52.366 22.470 12.375 1.00 0.00 C ATOM 387 OE1 GLN A 25 51.882 23.412 12.981 1.00 0.00 O ATOM 388 NE2 GLN A 25 52.943 21.426 12.963 1.00 0.00 N ATOM 0 H GLN A 25 48.887 24.517 10.713 1.00 0.00 H new ATOM 0 HA GLN A 25 51.829 24.744 10.441 1.00 0.00 H new ATOM 0 HB2 GLN A 25 50.200 22.447 10.960 1.00 0.00 H new ATOM 0 HB3 GLN A 25 50.825 22.303 9.329 1.00 0.00 H new ATOM 0 HG2 GLN A 25 52.602 21.384 10.528 1.00 0.00 H new ATOM 0 HG3 GLN A 25 53.123 23.055 10.443 1.00 0.00 H new ATOM 0 HE21 GLN A 25 53.329 20.670 12.397 1.00 0.00 H new ATOM 0 HE22 GLN A 25 53.000 21.381 13.980 1.00 0.00 H new ATOM 397 N CYS A 26 51.622 24.292 7.820 1.00 0.00 N ATOM 398 CA CYS A 26 51.543 24.575 6.397 1.00 0.00 C ATOM 399 C CYS A 26 51.331 23.254 5.656 1.00 0.00 C ATOM 400 O CYS A 26 52.044 22.280 5.897 1.00 0.00 O ATOM 401 CB CYS A 26 52.785 25.316 5.899 1.00 0.00 C ATOM 402 SG CYS A 26 52.565 25.799 4.148 1.00 0.00 S ATOM 0 H CYS A 26 52.458 23.784 8.108 1.00 0.00 H new ATOM 0 HA CYS A 26 50.701 25.239 6.201 1.00 0.00 H new ATOM 0 HB2 CYS A 26 52.960 26.202 6.510 1.00 0.00 H new ATOM 0 HB3 CYS A 26 53.664 24.680 6.002 1.00 0.00 H new ATOM 0 HG CYS A 26 53.282 26.854 3.895 1.00 0.00 H new ATOM 407 N ALA A 27 50.347 23.261 4.768 1.00 0.00 N ATOM 408 CA ALA A 27 50.032 22.076 3.990 1.00 0.00 C ATOM 409 C ALA A 27 50.778 22.134 2.656 1.00 0.00 C ATOM 410 O ALA A 27 50.365 21.508 1.681 1.00 0.00 O ATOM 411 CB ALA A 27 48.517 21.973 3.806 1.00 0.00 C ATOM 0 H ALA A 27 49.757 24.070 4.571 1.00 0.00 H new ATOM 0 HA ALA A 27 50.359 21.177 4.512 1.00 0.00 H new ATOM 0 HB1 ALA A 27 48.281 21.083 3.222 1.00 0.00 H new ATOM 0 HB2 ALA A 27 48.036 21.905 4.782 1.00 0.00 H new ATOM 0 HB3 ALA A 27 48.153 22.857 3.283 1.00 0.00 H new ATOM 417 N TYR A 28 51.866 22.891 2.655 1.00 0.00 N ATOM 418 CA TYR A 28 52.674 23.039 1.456 1.00 0.00 C ATOM 419 C TYR A 28 54.125 22.631 1.719 1.00 0.00 C ATOM 420 O TYR A 28 54.614 21.659 1.145 1.00 0.00 O ATOM 421 CB TYR A 28 52.632 24.527 1.100 1.00 0.00 C ATOM 422 CG TYR A 28 53.169 24.847 -0.296 1.00 0.00 C ATOM 423 CD1 TYR A 28 54.514 24.698 -0.569 1.00 0.00 C ATOM 424 CD2 TYR A 28 52.309 25.286 -1.283 1.00 0.00 C ATOM 425 CE1 TYR A 28 55.019 25.000 -1.884 1.00 0.00 C ATOM 426 CE2 TYR A 28 52.815 25.587 -2.597 1.00 0.00 C ATOM 427 CZ TYR A 28 54.144 25.430 -2.832 1.00 0.00 C ATOM 428 OH TYR A 28 54.622 25.716 -4.073 1.00 0.00 O ATOM 0 H TYR A 28 52.207 23.408 3.465 1.00 0.00 H new ATOM 0 HA TYR A 28 52.292 22.406 0.655 1.00 0.00 H new ATOM 0 HB2 TYR A 28 51.603 24.879 1.172 1.00 0.00 H new ATOM 0 HB3 TYR A 28 53.211 25.083 1.837 1.00 0.00 H new ATOM 0 HD1 TYR A 28 55.187 24.355 0.203 1.00 0.00 H new ATOM 0 HD2 TYR A 28 51.257 25.404 -1.069 1.00 0.00 H new ATOM 0 HE1 TYR A 28 56.069 24.887 -2.112 1.00 0.00 H new ATOM 0 HE2 TYR A 28 52.153 25.930 -3.378 1.00 0.00 H new ATOM 0 HH TYR A 28 53.885 26.011 -4.648 1.00 0.00 H new ATOM 438 N CYS A 29 54.773 23.394 2.587 1.00 0.00 N ATOM 439 CA CYS A 29 56.158 23.124 2.933 1.00 0.00 C ATOM 440 C CYS A 29 56.180 22.319 4.234 1.00 0.00 C ATOM 441 O CYS A 29 57.207 21.751 4.600 1.00 0.00 O ATOM 442 CB CYS A 29 56.975 24.413 3.046 1.00 0.00 C ATOM 443 SG CYS A 29 56.242 25.510 4.315 1.00 0.00 S ATOM 0 H CYS A 29 54.364 24.199 3.061 1.00 0.00 H new ATOM 0 HA CYS A 29 56.627 22.543 2.139 1.00 0.00 H new ATOM 0 HB2 CYS A 29 58.006 24.178 3.309 1.00 0.00 H new ATOM 0 HB3 CYS A 29 57.000 24.923 2.083 1.00 0.00 H new ATOM 0 HG CYS A 29 54.969 25.643 4.090 1.00 0.00 H new ATOM 448 N LYS A 30 55.034 22.297 4.898 1.00 0.00 N ATOM 449 CA LYS A 30 54.908 21.571 6.150 1.00 0.00 C ATOM 450 C LYS A 30 55.279 22.496 7.310 1.00 0.00 C ATOM 451 O LYS A 30 54.890 22.253 8.452 1.00 0.00 O ATOM 452 CB LYS A 30 55.729 20.281 6.106 1.00 0.00 C ATOM 453 CG LYS A 30 54.881 19.075 6.518 1.00 0.00 C ATOM 454 CD LYS A 30 54.376 18.316 5.289 1.00 0.00 C ATOM 455 CE LYS A 30 52.888 18.585 5.052 1.00 0.00 C ATOM 456 NZ LYS A 30 52.088 17.378 5.359 1.00 0.00 N ATOM 0 H LYS A 30 54.184 22.771 4.592 1.00 0.00 H new ATOM 0 HA LYS A 30 53.875 21.259 6.307 1.00 0.00 H new ATOM 0 HB2 LYS A 30 56.119 20.129 5.100 1.00 0.00 H new ATOM 0 HB3 LYS A 30 56.588 20.370 6.771 1.00 0.00 H new ATOM 0 HG2 LYS A 30 55.472 18.407 7.145 1.00 0.00 H new ATOM 0 HG3 LYS A 30 54.034 19.409 7.117 1.00 0.00 H new ATOM 0 HD2 LYS A 30 54.948 18.616 4.411 1.00 0.00 H new ATOM 0 HD3 LYS A 30 54.539 17.247 5.425 1.00 0.00 H new ATOM 0 HE2 LYS A 30 52.559 19.415 5.676 1.00 0.00 H new ATOM 0 HE3 LYS A 30 52.727 18.882 4.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 51.081 17.578 5.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 52.392 16.595 4.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 52.229 17.112 6.355 1.00 0.00 H new ATOM 470 N GLU A 31 56.026 23.539 6.978 1.00 0.00 N ATOM 471 CA GLU A 31 56.453 24.503 7.978 1.00 0.00 C ATOM 472 C GLU A 31 55.271 24.916 8.857 1.00 0.00 C ATOM 473 O GLU A 31 54.120 24.843 8.429 1.00 0.00 O ATOM 474 CB GLU A 31 57.102 25.723 7.323 1.00 0.00 C ATOM 475 CG GLU A 31 58.580 25.464 7.023 1.00 0.00 C ATOM 476 CD GLU A 31 58.753 24.782 5.665 1.00 0.00 C ATOM 477 OE1 GLU A 31 58.604 23.541 5.629 1.00 0.00 O ATOM 478 OE2 GLU A 31 59.030 25.517 4.692 1.00 0.00 O ATOM 0 H GLU A 31 56.346 23.738 6.030 1.00 0.00 H new ATOM 0 HA GLU A 31 57.204 24.030 8.611 1.00 0.00 H new ATOM 0 HB2 GLU A 31 56.577 25.966 6.399 1.00 0.00 H new ATOM 0 HB3 GLU A 31 57.007 26.587 7.981 1.00 0.00 H new ATOM 0 HG2 GLU A 31 59.127 26.407 7.033 1.00 0.00 H new ATOM 0 HG3 GLU A 31 59.009 24.838 7.805 1.00 0.00 H new ATOM 485 N LYS A 32 55.595 25.341 10.069 1.00 0.00 N ATOM 486 CA LYS A 32 54.574 25.766 11.011 1.00 0.00 C ATOM 487 C LYS A 32 54.678 27.278 11.221 1.00 0.00 C ATOM 488 O LYS A 32 55.777 27.829 11.256 1.00 0.00 O ATOM 489 CB LYS A 32 54.668 24.957 12.306 1.00 0.00 C ATOM 490 CG LYS A 32 55.927 25.329 13.094 1.00 0.00 C ATOM 491 CD LYS A 32 55.905 24.703 14.490 1.00 0.00 C ATOM 492 CE LYS A 32 57.320 24.367 14.963 1.00 0.00 C ATOM 493 NZ LYS A 32 57.595 25.003 16.269 1.00 0.00 N ATOM 0 H LYS A 32 56.551 25.400 10.421 1.00 0.00 H new ATOM 0 HA LYS A 32 53.580 25.567 10.611 1.00 0.00 H new ATOM 0 HB2 LYS A 32 53.784 25.139 12.918 1.00 0.00 H new ATOM 0 HB3 LYS A 32 54.681 23.892 12.074 1.00 0.00 H new ATOM 0 HG2 LYS A 32 56.811 24.991 12.554 1.00 0.00 H new ATOM 0 HG3 LYS A 32 56.000 26.413 13.179 1.00 0.00 H new ATOM 0 HD2 LYS A 32 55.436 25.391 15.194 1.00 0.00 H new ATOM 0 HD3 LYS A 32 55.298 23.798 14.477 1.00 0.00 H new ATOM 0 HE2 LYS A 32 57.434 23.286 15.047 1.00 0.00 H new ATOM 0 HE3 LYS A 32 58.047 24.708 14.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 58.560 24.764 16.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 57.506 26.035 16.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 56.913 24.657 16.974 1.00 0.00 H new ATOM 507 N GLY A 33 53.519 27.906 11.357 1.00 0.00 N ATOM 508 CA GLY A 33 53.466 29.343 11.564 1.00 0.00 C ATOM 509 C GLY A 33 52.549 30.011 10.537 1.00 0.00 C ATOM 510 O GLY A 33 51.750 30.879 10.885 1.00 0.00 O ATOM 0 H GLY A 33 52.609 27.446 11.328 1.00 0.00 H new ATOM 0 HA2 GLY A 33 53.107 29.556 12.571 1.00 0.00 H new ATOM 0 HA3 GLY A 33 54.469 29.762 11.488 1.00 0.00 H new ATOM 514 N HIS A 34 52.694 29.580 9.293 1.00 0.00 N ATOM 515 CA HIS A 34 51.888 30.125 8.213 1.00 0.00 C ATOM 516 C HIS A 34 51.031 29.015 7.602 1.00 0.00 C ATOM 517 O HIS A 34 51.184 27.845 7.948 1.00 0.00 O ATOM 518 CB HIS A 34 52.770 30.830 7.180 1.00 0.00 C ATOM 519 CG HIS A 34 53.693 29.904 6.426 1.00 0.00 C ATOM 520 ND1 HIS A 34 55.013 29.702 6.789 1.00 0.00 N ATOM 521 CD2 HIS A 34 53.473 29.127 5.327 1.00 0.00 C ATOM 522 CE1 HIS A 34 55.554 28.842 5.939 1.00 0.00 C ATOM 523 NE2 HIS A 34 54.598 28.486 5.033 1.00 0.00 N ATOM 0 H HIS A 34 53.358 28.860 9.008 1.00 0.00 H new ATOM 0 HA HIS A 34 51.211 30.884 8.606 1.00 0.00 H new ATOM 0 HB2 HIS A 34 52.131 31.350 6.466 1.00 0.00 H new ATOM 0 HB3 HIS A 34 53.367 31.589 7.685 1.00 0.00 H new ATOM 0 HD1 HIS A 34 55.489 30.141 7.577 1.00 0.00 H new ATOM 0 HD2 HIS A 34 52.541 29.047 4.787 1.00 0.00 H new ATOM 0 HE1 HIS A 34 56.573 28.485 5.960 1.00 0.00 H new ATOM 531 N TRP A 35 50.146 29.422 6.704 1.00 0.00 N ATOM 532 CA TRP A 35 49.263 28.478 6.041 1.00 0.00 C ATOM 533 C TRP A 35 49.757 28.297 4.604 1.00 0.00 C ATOM 534 O TRP A 35 50.528 29.114 4.102 1.00 0.00 O ATOM 535 CB TRP A 35 47.807 28.940 6.119 1.00 0.00 C ATOM 536 CG TRP A 35 47.066 28.457 7.367 1.00 0.00 C ATOM 537 CD1 TRP A 35 47.444 28.572 8.647 1.00 0.00 C ATOM 538 CD2 TRP A 35 45.796 27.771 7.402 1.00 0.00 C ATOM 539 NE1 TRP A 35 46.515 28.014 9.502 1.00 0.00 N ATOM 540 CE2 TRP A 35 45.481 27.511 8.721 1.00 0.00 C ATOM 541 CE3 TRP A 35 44.942 27.383 6.355 1.00 0.00 C ATOM 542 CZ2 TRP A 35 44.309 26.854 9.113 1.00 0.00 C ATOM 543 CZ3 TRP A 35 43.776 26.727 6.764 1.00 0.00 C ATOM 544 CH2 TRP A 35 43.443 26.458 8.086 1.00 0.00 C ATOM 0 H TRP A 35 50.022 30.394 6.420 1.00 0.00 H new ATOM 0 HA TRP A 35 49.288 27.510 6.542 1.00 0.00 H new ATOM 0 HB2 TRP A 35 47.781 30.029 6.092 1.00 0.00 H new ATOM 0 HB3 TRP A 35 47.277 28.586 5.235 1.00 0.00 H new ATOM 0 HD1 TRP A 35 48.361 29.042 8.970 1.00 0.00 H new ATOM 0 HE1 TRP A 35 46.576 27.978 10.520 1.00 0.00 H new ATOM 0 HE3 TRP A 35 45.168 27.576 5.317 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 44.084 26.663 10.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 43.086 26.407 5.998 1.00 0.00 H new ATOM 0 HH2 TRP A 35 42.521 25.946 8.320 1.00 0.00 H new ATOM 555 N ALA A 36 49.292 27.224 3.983 1.00 0.00 N ATOM 556 CA ALA A 36 49.677 26.925 2.614 1.00 0.00 C ATOM 557 C ALA A 36 49.288 28.098 1.712 1.00 0.00 C ATOM 558 O ALA A 36 50.041 28.472 0.814 1.00 0.00 O ATOM 559 CB ALA A 36 49.027 25.612 2.174 1.00 0.00 C ATOM 0 H ALA A 36 48.652 26.550 4.403 1.00 0.00 H new ATOM 0 HA ALA A 36 50.757 26.795 2.540 1.00 0.00 H new ATOM 0 HB1 ALA A 36 49.317 25.389 1.147 1.00 0.00 H new ATOM 0 HB2 ALA A 36 49.358 24.805 2.828 1.00 0.00 H new ATOM 0 HB3 ALA A 36 47.943 25.705 2.233 1.00 0.00 H new ATOM 565 N LYS A 37 48.114 28.648 1.985 1.00 0.00 N ATOM 566 CA LYS A 37 47.616 29.772 1.210 1.00 0.00 C ATOM 567 C LYS A 37 48.480 31.002 1.491 1.00 0.00 C ATOM 568 O LYS A 37 48.351 32.023 0.817 1.00 0.00 O ATOM 569 CB LYS A 37 46.125 29.991 1.480 1.00 0.00 C ATOM 570 CG LYS A 37 45.271 29.027 0.654 1.00 0.00 C ATOM 571 CD LYS A 37 44.914 27.779 1.464 1.00 0.00 C ATOM 572 CE LYS A 37 45.470 26.518 0.800 1.00 0.00 C ATOM 573 NZ LYS A 37 44.627 26.124 -0.349 1.00 0.00 N ATOM 0 H LYS A 37 47.493 28.336 2.732 1.00 0.00 H new ATOM 0 HA LYS A 37 47.695 29.564 0.143 1.00 0.00 H new ATOM 0 HB2 LYS A 37 45.919 29.848 2.541 1.00 0.00 H new ATOM 0 HB3 LYS A 37 45.855 31.019 1.239 1.00 0.00 H new ATOM 0 HG2 LYS A 37 44.359 29.529 0.331 1.00 0.00 H new ATOM 0 HG3 LYS A 37 45.811 28.738 -0.247 1.00 0.00 H new ATOM 0 HD2 LYS A 37 45.314 27.869 2.474 1.00 0.00 H new ATOM 0 HD3 LYS A 37 43.831 27.698 1.557 1.00 0.00 H new ATOM 0 HE2 LYS A 37 46.492 26.697 0.465 1.00 0.00 H new ATOM 0 HE3 LYS A 37 45.510 25.705 1.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 45.018 25.266 -0.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 43.659 25.934 -0.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 44.610 26.894 -1.048 1.00 0.00 H new ATOM 587 N ASP A 38 49.342 30.865 2.486 1.00 0.00 N ATOM 588 CA ASP A 38 50.228 31.953 2.865 1.00 0.00 C ATOM 589 C ASP A 38 51.676 31.462 2.833 1.00 0.00 C ATOM 590 O ASP A 38 52.562 32.091 3.411 1.00 0.00 O ATOM 591 CB ASP A 38 49.925 32.442 4.284 1.00 0.00 C ATOM 592 CG ASP A 38 49.508 33.911 4.386 1.00 0.00 C ATOM 593 OD1 ASP A 38 49.420 34.551 3.316 1.00 0.00 O ATOM 594 OD2 ASP A 38 49.287 34.359 5.532 1.00 0.00 O ATOM 0 H ASP A 38 49.447 30.017 3.042 1.00 0.00 H new ATOM 0 HA ASP A 38 50.076 32.771 2.161 1.00 0.00 H new ATOM 0 HB2 ASP A 38 49.131 31.824 4.703 1.00 0.00 H new ATOM 0 HB3 ASP A 38 50.809 32.287 4.902 1.00 0.00 H new ATOM 599 N CYS A 39 51.873 30.342 2.154 1.00 0.00 N ATOM 600 CA CYS A 39 53.198 29.759 2.038 1.00 0.00 C ATOM 601 C CYS A 39 54.061 30.690 1.185 1.00 0.00 C ATOM 602 O CYS A 39 53.626 31.153 0.132 1.00 0.00 O ATOM 603 CB CYS A 39 53.145 28.342 1.462 1.00 0.00 C ATOM 604 SG CYS A 39 54.790 27.551 1.593 1.00 0.00 S ATOM 0 H CYS A 39 51.136 29.822 1.678 1.00 0.00 H new ATOM 0 HA CYS A 39 53.642 29.661 3.029 1.00 0.00 H new ATOM 0 HB2 CYS A 39 52.404 27.750 1.999 1.00 0.00 H new ATOM 0 HB3 CYS A 39 52.831 28.376 0.419 1.00 0.00 H new ATOM 0 HG CYS A 39 54.814 26.476 0.863 1.00 0.00 H new ATOM 609 N PRO A 40 55.301 30.943 1.685 1.00 0.00 N ATOM 610 CA PRO A 40 56.228 31.811 0.980 1.00 0.00 C ATOM 611 C PRO A 40 56.825 31.102 -0.237 1.00 0.00 C ATOM 612 O PRO A 40 57.654 31.671 -0.948 1.00 0.00 O ATOM 613 CB PRO A 40 57.273 32.195 2.016 1.00 0.00 C ATOM 614 CG PRO A 40 57.155 31.165 3.127 1.00 0.00 C ATOM 615 CD PRO A 40 55.849 30.413 2.929 1.00 0.00 C ATOM 0 HA PRO A 40 55.745 32.699 0.572 1.00 0.00 H new ATOM 0 HB2 PRO A 40 58.273 32.190 1.583 1.00 0.00 H new ATOM 0 HB3 PRO A 40 57.096 33.201 2.396 1.00 0.00 H new ATOM 0 HG2 PRO A 40 58.000 30.477 3.100 1.00 0.00 H new ATOM 0 HG3 PRO A 40 57.171 31.652 4.102 1.00 0.00 H new ATOM 0 HD2 PRO A 40 56.017 29.338 2.861 1.00 0.00 H new ATOM 0 HD3 PRO A 40 55.167 30.577 3.764 1.00 0.00 H new ATOM 623 N LYS A 41 56.382 29.870 -0.441 1.00 0.00 N ATOM 624 CA LYS A 41 56.864 29.077 -1.560 1.00 0.00 C ATOM 625 C LYS A 41 56.033 29.402 -2.803 1.00 0.00 C ATOM 626 O LYS A 41 56.493 29.211 -3.928 1.00 0.00 O ATOM 627 CB LYS A 41 56.873 27.591 -1.198 1.00 0.00 C ATOM 628 CG LYS A 41 58.219 26.950 -1.546 1.00 0.00 C ATOM 629 CD LYS A 41 58.641 25.943 -0.474 1.00 0.00 C ATOM 630 CE LYS A 41 58.680 26.598 0.908 1.00 0.00 C ATOM 631 NZ LYS A 41 59.595 25.860 1.807 1.00 0.00 N ATOM 0 H LYS A 41 55.695 29.401 0.149 1.00 0.00 H new ATOM 0 HA LYS A 41 57.898 29.331 -1.791 1.00 0.00 H new ATOM 0 HB2 LYS A 41 56.674 27.471 -0.133 1.00 0.00 H new ATOM 0 HB3 LYS A 41 56.073 27.078 -1.732 1.00 0.00 H new ATOM 0 HG2 LYS A 41 58.149 26.450 -2.512 1.00 0.00 H new ATOM 0 HG3 LYS A 41 58.980 27.724 -1.642 1.00 0.00 H new ATOM 0 HD2 LYS A 41 57.945 25.104 -0.463 1.00 0.00 H new ATOM 0 HD3 LYS A 41 59.624 25.538 -0.717 1.00 0.00 H new ATOM 0 HE2 LYS A 41 59.008 27.634 0.817 1.00 0.00 H new ATOM 0 HE3 LYS A 41 57.678 26.617 1.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 59.219 25.878 2.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 59.677 24.874 1.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 60.533 26.308 1.792 1.00 0.00 H new ATOM 667 N PRO A 43 55.016 30.417 -5.819 1.00 0.00 N ATOM 668 CA PRO A 43 55.738 31.086 -6.888 1.00 0.00 C ATOM 669 C PRO A 43 54.819 32.035 -7.660 1.00 0.00 C ATOM 670 O PRO A 43 53.645 32.177 -7.324 1.00 0.00 O ATOM 671 CB PRO A 43 56.294 29.965 -7.750 1.00 0.00 C ATOM 672 CG PRO A 43 55.481 28.729 -7.402 1.00 0.00 C ATOM 673 CD PRO A 43 54.712 29.021 -6.123 1.00 0.00 C ATOM 0 HA PRO A 43 56.543 31.722 -6.518 1.00 0.00 H new ATOM 0 HB2 PRO A 43 56.204 30.206 -8.809 1.00 0.00 H new ATOM 0 HB3 PRO A 43 57.353 29.805 -7.548 1.00 0.00 H new ATOM 0 HG2 PRO A 43 54.795 28.483 -8.212 1.00 0.00 H new ATOM 0 HG3 PRO A 43 56.135 27.868 -7.266 1.00 0.00 H new ATOM 0 HD2 PRO A 43 53.641 28.870 -6.261 1.00 0.00 H new ATOM 0 HD3 PRO A 43 55.025 28.362 -5.313 1.00 0.00 H new ATOM 681 N ARG A 44 55.387 32.658 -8.681 1.00 0.00 N ATOM 682 CA ARG A 44 54.634 33.589 -9.504 1.00 0.00 C ATOM 683 C ARG A 44 54.875 33.300 -10.988 1.00 0.00 C ATOM 684 O ARG A 44 56.011 33.349 -11.456 1.00 0.00 O ATOM 685 CB ARG A 44 55.029 35.035 -9.202 1.00 0.00 C ATOM 686 CG ARG A 44 53.811 35.959 -9.252 1.00 0.00 C ATOM 687 CD ARG A 44 54.160 37.356 -8.737 1.00 0.00 C ATOM 688 NE ARG A 44 53.450 37.620 -7.466 1.00 0.00 N ATOM 689 CZ ARG A 44 52.181 38.044 -7.387 1.00 0.00 C ATOM 690 NH1 ARG A 44 51.476 38.256 -8.506 1.00 0.00 N ATOM 691 NH2 ARG A 44 51.619 38.257 -6.190 1.00 0.00 N ATOM 0 H ARG A 44 56.361 32.536 -8.958 1.00 0.00 H new ATOM 0 HA ARG A 44 53.577 33.458 -9.272 1.00 0.00 H new ATOM 0 HB2 ARG A 44 55.492 35.091 -8.217 1.00 0.00 H new ATOM 0 HB3 ARG A 44 55.774 35.370 -9.924 1.00 0.00 H new ATOM 0 HG2 ARG A 44 53.443 36.027 -10.276 1.00 0.00 H new ATOM 0 HG3 ARG A 44 53.005 35.537 -8.651 1.00 0.00 H new ATOM 0 HD2 ARG A 44 55.236 37.438 -8.585 1.00 0.00 H new ATOM 0 HD3 ARG A 44 53.885 38.105 -9.479 1.00 0.00 H new ATOM 0 HE ARG A 44 53.959 37.470 -6.595 1.00 0.00 H new ATOM 0 HH11 ARG A 44 51.905 38.095 -9.417 1.00 0.00 H new ATOM 0 HH12 ARG A 44 50.510 38.579 -8.447 1.00 0.00 H new ATOM 0 HH21 ARG A 44 52.157 38.097 -5.338 1.00 0.00 H new ATOM 0 HH22 ARG A 44 50.653 38.580 -6.130 1.00 0.00 H new ATOM 705 N GLY A 45 53.787 33.006 -11.684 1.00 0.00 N ATOM 706 CA GLY A 45 53.865 32.711 -13.104 1.00 0.00 C ATOM 707 C GLY A 45 52.511 32.923 -13.784 1.00 0.00 C ATOM 708 O GLY A 45 51.531 33.272 -13.129 1.00 0.00 O ATOM 0 H GLY A 45 52.847 32.966 -11.291 1.00 0.00 H new ATOM 0 HA2 GLY A 45 54.614 33.350 -13.571 1.00 0.00 H new ATOM 0 HA3 GLY A 45 54.191 31.681 -13.248 1.00 0.00 H new ATOM 712 N PRO A 46 52.499 32.695 -15.125 1.00 0.00 N ATOM 713 CA PRO A 46 53.704 32.282 -15.825 1.00 0.00 C ATOM 714 C PRO A 46 54.667 33.458 -15.998 1.00 0.00 C ATOM 715 O PRO A 46 54.254 34.616 -15.949 1.00 0.00 O ATOM 716 CB PRO A 46 53.216 31.715 -17.148 1.00 0.00 C ATOM 717 CG PRO A 46 51.806 32.251 -17.337 1.00 0.00 C ATOM 718 CD PRO A 46 51.343 32.823 -16.008 1.00 0.00 C ATOM 0 HA PRO A 46 54.276 31.535 -15.274 1.00 0.00 H new ATOM 0 HB2 PRO A 46 53.864 32.024 -17.968 1.00 0.00 H new ATOM 0 HB3 PRO A 46 53.220 30.625 -17.131 1.00 0.00 H new ATOM 0 HG2 PRO A 46 51.790 33.020 -18.110 1.00 0.00 H new ATOM 0 HG3 PRO A 46 51.136 31.456 -17.665 1.00 0.00 H new ATOM 0 HD2 PRO A 46 51.037 33.864 -16.110 1.00 0.00 H new ATOM 0 HD3 PRO A 46 50.485 32.275 -15.619 1.00 0.00 H new ATOM 726 N ARG A 47 55.933 33.121 -16.197 1.00 0.00 N ATOM 727 CA ARG A 47 56.958 34.134 -16.378 1.00 0.00 C ATOM 728 C ARG A 47 58.293 33.481 -16.740 1.00 0.00 C ATOM 729 O ARG A 47 58.897 32.796 -15.915 1.00 0.00 O ATOM 730 CB ARG A 47 57.135 34.971 -15.109 1.00 0.00 C ATOM 731 CG ARG A 47 57.468 36.425 -15.452 1.00 0.00 C ATOM 732 CD ARG A 47 57.054 37.365 -14.318 1.00 0.00 C ATOM 733 NE ARG A 47 55.609 37.673 -14.419 1.00 0.00 N ATOM 734 CZ ARG A 47 55.036 38.766 -13.898 1.00 0.00 C ATOM 735 NH1 ARG A 47 55.781 39.661 -13.235 1.00 0.00 N ATOM 736 NH2 ARG A 47 53.718 38.963 -14.038 1.00 0.00 N ATOM 0 H ARG A 47 56.272 32.160 -16.237 1.00 0.00 H new ATOM 0 HA ARG A 47 56.638 34.788 -17.190 1.00 0.00 H new ATOM 0 HB2 ARG A 47 56.222 34.934 -14.515 1.00 0.00 H new ATOM 0 HB3 ARG A 47 57.931 34.547 -14.497 1.00 0.00 H new ATOM 0 HG2 ARG A 47 58.538 36.523 -15.638 1.00 0.00 H new ATOM 0 HG3 ARG A 47 56.957 36.712 -16.371 1.00 0.00 H new ATOM 0 HD2 ARG A 47 57.270 36.903 -13.354 1.00 0.00 H new ATOM 0 HD3 ARG A 47 57.635 38.286 -14.367 1.00 0.00 H new ATOM 0 HE ARG A 47 55.013 37.012 -14.916 1.00 0.00 H new ATOM 0 HH11 ARG A 47 56.784 39.510 -13.127 1.00 0.00 H new ATOM 0 HH12 ARG A 47 55.345 40.493 -12.838 1.00 0.00 H new ATOM 0 HH21 ARG A 47 53.151 38.281 -14.541 1.00 0.00 H new ATOM 0 HH22 ARG A 47 53.282 39.795 -13.641 1.00 0.00 H new ATOM 750 N GLY A 48 58.715 33.715 -17.974 1.00 0.00 N ATOM 751 CA GLY A 48 59.967 33.157 -18.455 1.00 0.00 C ATOM 752 C GLY A 48 59.716 31.997 -19.420 1.00 0.00 C ATOM 753 O GLY A 48 59.637 30.842 -19.001 1.00 0.00 O ATOM 0 H GLY A 48 58.212 34.284 -18.655 1.00 0.00 H new ATOM 0 HA2 GLY A 48 60.546 33.933 -18.956 1.00 0.00 H new ATOM 0 HA3 GLY A 48 60.563 32.810 -17.611 1.00 0.00 H new ATOM 757 N PRO A 49 59.594 32.351 -20.727 1.00 0.00 N ATOM 758 CA PRO A 49 59.352 31.353 -21.754 1.00 0.00 C ATOM 759 C PRO A 49 60.624 30.557 -22.054 1.00 0.00 C ATOM 760 O PRO A 49 61.730 31.085 -21.952 1.00 0.00 O ATOM 761 CB PRO A 49 58.846 32.137 -22.954 1.00 0.00 C ATOM 762 CG PRO A 49 59.261 33.579 -22.714 1.00 0.00 C ATOM 763 CD PRO A 49 59.681 33.708 -21.259 1.00 0.00 C ATOM 0 HA PRO A 49 58.622 30.603 -21.448 1.00 0.00 H new ATOM 0 HB2 PRO A 49 59.277 31.755 -23.880 1.00 0.00 H new ATOM 0 HB3 PRO A 49 57.763 32.052 -23.048 1.00 0.00 H new ATOM 0 HG2 PRO A 49 60.083 33.854 -23.374 1.00 0.00 H new ATOM 0 HG3 PRO A 49 58.435 34.255 -22.934 1.00 0.00 H new ATOM 0 HD2 PRO A 49 60.693 34.103 -21.172 1.00 0.00 H new ATOM 0 HD3 PRO A 49 59.025 34.389 -20.716 1.00 0.00 H new ATOM 771 N ARG A 50 60.425 29.298 -22.418 1.00 0.00 N ATOM 772 CA ARG A 50 61.541 28.424 -22.732 1.00 0.00 C ATOM 773 C ARG A 50 61.826 28.448 -24.235 1.00 0.00 C ATOM 774 O ARG A 50 60.962 28.107 -25.041 1.00 0.00 O ATOM 775 CB ARG A 50 61.254 26.986 -22.297 1.00 0.00 C ATOM 776 CG ARG A 50 62.007 26.641 -21.011 1.00 0.00 C ATOM 777 CD ARG A 50 61.127 25.826 -20.062 1.00 0.00 C ATOM 778 NE ARG A 50 61.644 24.443 -19.954 1.00 0.00 N ATOM 779 CZ ARG A 50 61.403 23.629 -18.918 1.00 0.00 C ATOM 780 NH1 ARG A 50 60.652 24.055 -17.892 1.00 0.00 N ATOM 781 NH2 ARG A 50 61.912 22.390 -18.905 1.00 0.00 N ATOM 0 H ARG A 50 59.506 28.863 -22.502 1.00 0.00 H new ATOM 0 HA ARG A 50 62.412 28.789 -22.187 1.00 0.00 H new ATOM 0 HB2 ARG A 50 60.183 26.856 -22.141 1.00 0.00 H new ATOM 0 HB3 ARG A 50 61.546 26.297 -23.090 1.00 0.00 H new ATOM 0 HG2 ARG A 50 62.907 26.076 -21.253 1.00 0.00 H new ATOM 0 HG3 ARG A 50 62.329 27.558 -20.517 1.00 0.00 H new ATOM 0 HD2 ARG A 50 61.109 26.294 -19.078 1.00 0.00 H new ATOM 0 HD3 ARG A 50 60.100 25.812 -20.427 1.00 0.00 H new ATOM 0 HE ARG A 50 62.220 24.087 -20.717 1.00 0.00 H new ATOM 0 HH11 ARG A 50 60.265 24.999 -17.901 1.00 0.00 H new ATOM 0 HH12 ARG A 50 60.468 23.436 -17.103 1.00 0.00 H new ATOM 0 HH21 ARG A 50 62.484 22.065 -19.685 1.00 0.00 H new ATOM 0 HH22 ARG A 50 61.728 21.771 -18.115 1.00 0.00 H new ATOM 795 N PRO A 51 63.075 28.865 -24.576 1.00 0.00 N ATOM 796 CA PRO A 51 63.485 28.938 -25.969 1.00 0.00 C ATOM 797 C PRO A 51 63.760 27.543 -26.533 1.00 0.00 C ATOM 798 O PRO A 51 63.802 26.566 -25.788 1.00 0.00 O ATOM 799 CB PRO A 51 64.714 29.833 -25.971 1.00 0.00 C ATOM 800 CG PRO A 51 65.220 29.849 -24.537 1.00 0.00 C ATOM 801 CD PRO A 51 64.125 29.277 -23.650 1.00 0.00 C ATOM 0 HA PRO A 51 62.709 29.348 -26.615 1.00 0.00 H new ATOM 0 HB2 PRO A 51 65.476 29.449 -26.650 1.00 0.00 H new ATOM 0 HB3 PRO A 51 64.464 30.839 -26.308 1.00 0.00 H new ATOM 0 HG2 PRO A 51 66.132 29.258 -24.447 1.00 0.00 H new ATOM 0 HG3 PRO A 51 65.467 30.865 -24.231 1.00 0.00 H new ATOM 0 HD2 PRO A 51 64.490 28.433 -23.065 1.00 0.00 H new ATOM 0 HD3 PRO A 51 63.759 30.021 -22.943 1.00 0.00 H new ATOM 809 N GLN A 52 63.940 27.495 -27.845 1.00 0.00 N ATOM 810 CA GLN A 52 64.209 26.236 -28.518 1.00 0.00 C ATOM 811 C GLN A 52 65.655 25.801 -28.271 1.00 0.00 C ATOM 812 O GLN A 52 66.491 26.610 -27.872 1.00 0.00 O ATOM 813 CB GLN A 52 63.916 26.341 -30.016 1.00 0.00 C ATOM 814 CG GLN A 52 62.967 25.231 -30.469 1.00 0.00 C ATOM 815 CD GLN A 52 62.584 25.402 -31.940 1.00 0.00 C ATOM 816 OE1 GLN A 52 62.946 26.366 -32.594 1.00 0.00 O ATOM 817 NE2 GLN A 52 61.834 24.416 -32.423 1.00 0.00 N ATOM 0 H GLN A 52 63.905 28.308 -28.460 1.00 0.00 H new ATOM 0 HA GLN A 52 63.546 25.476 -28.104 1.00 0.00 H new ATOM 0 HB2 GLN A 52 63.475 27.313 -30.236 1.00 0.00 H new ATOM 0 HB3 GLN A 52 64.848 26.279 -30.578 1.00 0.00 H new ATOM 0 HG2 GLN A 52 63.442 24.261 -30.324 1.00 0.00 H new ATOM 0 HG3 GLN A 52 62.068 25.242 -29.852 1.00 0.00 H new ATOM 0 HE21 GLN A 52 61.566 23.637 -31.821 1.00 0.00 H new ATOM 0 HE22 GLN A 52 61.527 24.438 -33.395 1.00 0.00 H new ATOM 826 N THR A 53 65.906 24.523 -28.518 1.00 0.00 N ATOM 827 CA THR A 53 67.236 23.971 -28.328 1.00 0.00 C ATOM 828 C THR A 53 67.474 22.810 -29.294 1.00 0.00 C ATOM 829 O THR A 53 67.562 21.656 -28.875 1.00 0.00 O ATOM 830 CB THR A 53 67.377 23.576 -26.857 1.00 0.00 C ATOM 831 OG1 THR A 53 68.700 23.053 -26.763 1.00 0.00 O ATOM 832 CG2 THR A 53 66.482 22.395 -26.478 1.00 0.00 C ATOM 0 H THR A 53 65.210 23.854 -28.848 1.00 0.00 H new ATOM 0 HA THR A 53 68.007 24.707 -28.558 1.00 0.00 H new ATOM 0 HB THR A 53 67.133 24.432 -26.227 1.00 0.00 H new ATOM 0 HG1 THR A 53 68.877 22.774 -25.840 1.00 0.00 H new ATOM 0 HG21 THR A 53 66.622 22.156 -25.424 1.00 0.00 H new ATOM 0 HG22 THR A 53 65.439 22.657 -26.656 1.00 0.00 H new ATOM 0 HG23 THR A 53 66.747 21.529 -27.084 1.00 0.00 H new ATOM 840 N SER A 54 67.573 23.154 -30.570 1.00 0.00 N ATOM 841 CA SER A 54 67.799 22.154 -31.600 1.00 0.00 C ATOM 842 C SER A 54 68.369 22.816 -32.856 1.00 0.00 C ATOM 843 O SER A 54 67.945 23.908 -33.233 1.00 0.00 O ATOM 844 CB SER A 54 66.508 21.404 -31.934 1.00 0.00 C ATOM 845 OG SER A 54 65.643 22.174 -32.762 1.00 0.00 O ATOM 0 H SER A 54 67.501 24.112 -30.914 1.00 0.00 H new ATOM 0 HA SER A 54 68.519 21.429 -31.220 1.00 0.00 H new ATOM 0 HB2 SER A 54 66.752 20.468 -32.436 1.00 0.00 H new ATOM 0 HB3 SER A 54 65.990 21.145 -31.011 1.00 0.00 H new ATOM 0 HG SER A 54 64.831 21.660 -32.954 1.00 0.00 H new