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 162:sc= -2.45 USER MOD Set 1.2: A 29 CYS SG : rot -55:sc= -7.55! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -6.24! C(o=-19!,f=-19!) USER MOD Set 1.4: A 39 CYS SG : rot -164:sc= -2.91 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc=-0.00741 X(o=-0.0074,f=0) USER MOD Single : A 12 GLN : amide:sc= 0.00596 K(o=0.006,f=-1.6!) USER MOD Single : A 25 GLN : amide:sc= -10.9! C(o=-11!,f=-21!) 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+ 147:sc= -0.466 (180deg=-2.71!) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.128 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 8 54.588 -6.857 -10.630 1.00 0.00 N ATOM 93 CA LYS A 8 53.534 -6.098 -11.281 1.00 0.00 C ATOM 94 C LYS A 8 53.654 -4.624 -10.884 1.00 0.00 C ATOM 95 O LYS A 8 54.326 -4.293 -9.910 1.00 0.00 O ATOM 96 CB LYS A 8 52.165 -6.708 -10.976 1.00 0.00 C ATOM 97 CG LYS A 8 51.818 -7.807 -11.983 1.00 0.00 C ATOM 98 CD LYS A 8 52.247 -9.181 -11.464 1.00 0.00 C ATOM 99 CE LYS A 8 51.962 -10.271 -12.499 1.00 0.00 C ATOM 100 NZ LYS A 8 50.642 -10.890 -12.250 1.00 0.00 N ATOM 0 HA LYS A 8 53.643 -6.147 -12.364 1.00 0.00 H new ATOM 0 HB2 LYS A 8 52.163 -7.120 -9.967 1.00 0.00 H new ATOM 0 HB3 LYS A 8 51.402 -5.930 -11.004 1.00 0.00 H new ATOM 0 HG2 LYS A 8 50.745 -7.805 -12.174 1.00 0.00 H new ATOM 0 HG3 LYS A 8 52.311 -7.603 -12.934 1.00 0.00 H new ATOM 0 HD2 LYS A 8 53.311 -9.168 -11.227 1.00 0.00 H new ATOM 0 HD3 LYS A 8 51.717 -9.406 -10.538 1.00 0.00 H new ATOM 0 HE2 LYS A 8 51.987 -9.844 -13.502 1.00 0.00 H new ATOM 0 HE3 LYS A 8 52.741 -11.032 -12.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 50.465 -11.628 -12.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 50.631 -11.315 -11.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 49.901 -10.163 -12.312 1.00 0.00 H new ATOM 114 N GLN A 9 52.989 -3.781 -11.660 1.00 0.00 N ATOM 115 CA GLN A 9 53.012 -2.350 -11.402 1.00 0.00 C ATOM 116 C GLN A 9 51.771 -1.684 -11.998 1.00 0.00 C ATOM 117 O GLN A 9 51.134 -2.237 -12.893 1.00 0.00 O ATOM 118 CB GLN A 9 54.292 -1.715 -11.948 1.00 0.00 C ATOM 119 CG GLN A 9 55.412 -1.755 -10.906 1.00 0.00 C ATOM 120 CD GLN A 9 56.479 -0.700 -11.207 1.00 0.00 C ATOM 121 OE1 GLN A 9 57.111 -0.701 -12.251 1.00 0.00 O ATOM 122 NE2 GLN A 9 56.644 0.195 -10.238 1.00 0.00 N ATOM 0 H GLN A 9 52.431 -4.060 -12.467 1.00 0.00 H new ATOM 0 HA GLN A 9 53.001 -2.194 -10.323 1.00 0.00 H new ATOM 0 HB2 GLN A 9 54.609 -2.242 -12.848 1.00 0.00 H new ATOM 0 HB3 GLN A 9 54.095 -0.682 -12.236 1.00 0.00 H new ATOM 0 HG2 GLN A 9 54.996 -1.584 -9.913 1.00 0.00 H new ATOM 0 HG3 GLN A 9 55.868 -2.745 -10.894 1.00 0.00 H new ATOM 0 HE21 GLN A 9 56.081 0.137 -9.389 1.00 0.00 H new ATOM 0 HE22 GLN A 9 57.333 0.939 -10.343 1.00 0.00 H new ATOM 131 N ASP A 10 51.465 -0.504 -11.478 1.00 0.00 N ATOM 132 CA ASP A 10 50.310 0.244 -11.948 1.00 0.00 C ATOM 133 C ASP A 10 50.762 1.631 -12.410 1.00 0.00 C ATOM 134 O ASP A 10 51.957 1.925 -12.430 1.00 0.00 O ATOM 135 CB ASP A 10 49.282 0.429 -10.831 1.00 0.00 C ATOM 136 CG ASP A 10 47.841 0.624 -11.305 1.00 0.00 C ATOM 137 OD1 ASP A 10 47.556 1.727 -11.818 1.00 0.00 O ATOM 138 OD2 ASP A 10 47.055 -0.336 -11.144 1.00 0.00 O ATOM 0 H ASP A 10 51.996 -0.048 -10.736 1.00 0.00 H new ATOM 0 HA ASP A 10 49.856 -0.314 -12.766 1.00 0.00 H new ATOM 0 HB2 ASP A 10 49.319 -0.442 -10.176 1.00 0.00 H new ATOM 0 HB3 ASP A 10 49.571 1.292 -10.231 1.00 0.00 H new ATOM 143 N ARG A 11 49.783 2.447 -12.771 1.00 0.00 N ATOM 144 CA ARG A 11 50.064 3.796 -13.231 1.00 0.00 C ATOM 145 C ARG A 11 48.853 4.702 -12.993 1.00 0.00 C ATOM 146 O ARG A 11 47.810 4.527 -13.621 1.00 0.00 O ATOM 147 CB ARG A 11 50.416 3.807 -14.720 1.00 0.00 C ATOM 148 CG ARG A 11 49.429 2.959 -15.523 1.00 0.00 C ATOM 149 CD ARG A 11 49.762 2.997 -17.017 1.00 0.00 C ATOM 150 NE ARG A 11 50.199 1.658 -17.471 1.00 0.00 N ATOM 151 CZ ARG A 11 49.361 0.676 -17.831 1.00 0.00 C ATOM 152 NH1 ARG A 11 48.037 0.876 -17.791 1.00 0.00 N ATOM 153 NH2 ARG A 11 49.848 -0.507 -18.232 1.00 0.00 N ATOM 0 H ARG A 11 48.794 2.200 -12.754 1.00 0.00 H new ATOM 0 HA ARG A 11 50.917 4.169 -12.664 1.00 0.00 H new ATOM 0 HB2 ARG A 11 50.407 4.832 -15.092 1.00 0.00 H new ATOM 0 HB3 ARG A 11 51.427 3.426 -14.861 1.00 0.00 H new ATOM 0 HG2 ARG A 11 49.455 1.929 -15.167 1.00 0.00 H new ATOM 0 HG3 ARG A 11 48.415 3.326 -15.363 1.00 0.00 H new ATOM 0 HD2 ARG A 11 48.888 3.316 -17.585 1.00 0.00 H new ATOM 0 HD3 ARG A 11 50.548 3.728 -17.205 1.00 0.00 H new ATOM 0 HE ARG A 11 51.201 1.471 -17.513 1.00 0.00 H new ATOM 0 HH11 ARG A 11 47.666 1.776 -17.486 1.00 0.00 H new ATOM 0 HH12 ARG A 11 47.400 0.128 -18.065 1.00 0.00 H new ATOM 0 HH21 ARG A 11 50.856 -0.659 -18.263 1.00 0.00 H new ATOM 0 HH22 ARG A 11 49.210 -1.255 -18.506 1.00 0.00 H new ATOM 167 N GLN A 12 49.033 5.649 -12.084 1.00 0.00 N ATOM 168 CA GLN A 12 47.969 6.581 -11.755 1.00 0.00 C ATOM 169 C GLN A 12 48.363 7.433 -10.547 1.00 0.00 C ATOM 170 O GLN A 12 49.544 7.549 -10.224 1.00 0.00 O ATOM 171 CB GLN A 12 46.652 5.844 -11.500 1.00 0.00 C ATOM 172 CG GLN A 12 45.548 6.357 -12.427 1.00 0.00 C ATOM 173 CD GLN A 12 44.251 6.598 -11.653 1.00 0.00 C ATOM 174 OE1 GLN A 12 44.149 7.483 -10.820 1.00 0.00 O ATOM 175 NE2 GLN A 12 43.267 5.761 -11.973 1.00 0.00 N ATOM 0 H GLN A 12 49.900 5.791 -11.565 1.00 0.00 H new ATOM 0 HA GLN A 12 47.817 7.243 -12.608 1.00 0.00 H new ATOM 0 HB2 GLN A 12 46.794 4.774 -11.655 1.00 0.00 H new ATOM 0 HB3 GLN A 12 46.351 5.979 -10.461 1.00 0.00 H new ATOM 0 HG2 GLN A 12 45.869 7.283 -12.903 1.00 0.00 H new ATOM 0 HG3 GLN A 12 45.372 5.634 -13.223 1.00 0.00 H new ATOM 0 HE21 GLN A 12 43.419 5.042 -12.680 1.00 0.00 H new ATOM 0 HE22 GLN A 12 42.361 5.839 -11.511 1.00 0.00 H new ATOM 184 N GLY A 13 47.351 8.007 -9.912 1.00 0.00 N ATOM 185 CA GLY A 13 47.579 8.844 -8.746 1.00 0.00 C ATOM 186 C GLY A 13 46.370 8.815 -7.808 1.00 0.00 C ATOM 187 O GLY A 13 45.227 8.864 -8.259 1.00 0.00 O ATOM 0 H GLY A 13 46.372 7.909 -10.183 1.00 0.00 H new ATOM 0 HA2 GLY A 13 48.466 8.499 -8.214 1.00 0.00 H new ATOM 0 HA3 GLY A 13 47.775 9.869 -9.062 1.00 0.00 H new ATOM 191 N GLY A 14 46.665 8.735 -6.518 1.00 0.00 N ATOM 192 CA GLY A 14 45.617 8.699 -5.512 1.00 0.00 C ATOM 193 C GLY A 14 46.211 8.727 -4.101 1.00 0.00 C ATOM 194 O GLY A 14 47.331 9.195 -3.905 1.00 0.00 O ATOM 0 H GLY A 14 47.614 8.694 -6.147 1.00 0.00 H new ATOM 0 HA2 GLY A 14 44.949 9.550 -5.646 1.00 0.00 H new ATOM 0 HA3 GLY A 14 45.016 7.799 -5.640 1.00 0.00 H new ATOM 198 N GLU A 15 45.433 8.219 -3.157 1.00 0.00 N ATOM 199 CA GLU A 15 45.868 8.180 -1.772 1.00 0.00 C ATOM 200 C GLU A 15 46.113 9.598 -1.252 1.00 0.00 C ATOM 201 O GLU A 15 46.397 10.507 -2.029 1.00 0.00 O ATOM 202 CB GLU A 15 47.118 7.313 -1.613 1.00 0.00 C ATOM 203 CG GLU A 15 46.785 5.831 -1.791 1.00 0.00 C ATOM 204 CD GLU A 15 47.321 5.303 -3.122 1.00 0.00 C ATOM 205 OE1 GLU A 15 46.848 5.807 -4.164 1.00 0.00 O ATOM 206 OE2 GLU A 15 48.192 4.408 -3.069 1.00 0.00 O ATOM 0 H GLU A 15 44.505 7.831 -3.324 1.00 0.00 H new ATOM 0 HA GLU A 15 45.075 7.728 -1.176 1.00 0.00 H new ATOM 0 HB2 GLU A 15 47.867 7.611 -2.346 1.00 0.00 H new ATOM 0 HB3 GLU A 15 47.554 7.475 -0.627 1.00 0.00 H new ATOM 0 HG2 GLU A 15 47.214 5.257 -0.969 1.00 0.00 H new ATOM 0 HG3 GLU A 15 45.705 5.690 -1.749 1.00 0.00 H new ATOM 332 N ASP A 22 48.645 20.184 11.216 1.00 0.00 N ATOM 333 CA ASP A 22 48.318 21.035 12.348 1.00 0.00 C ATOM 334 C ASP A 22 47.551 22.263 11.854 1.00 0.00 C ATOM 335 O ASP A 22 47.741 22.704 10.721 1.00 0.00 O ATOM 336 CB ASP A 22 49.586 21.522 13.053 1.00 0.00 C ATOM 337 CG ASP A 22 50.728 20.505 13.107 1.00 0.00 C ATOM 338 OD1 ASP A 22 51.180 20.102 12.014 1.00 0.00 O ATOM 339 OD2 ASP A 22 51.122 20.155 14.240 1.00 0.00 O ATOM 0 HA ASP A 22 47.717 20.452 13.046 1.00 0.00 H new ATOM 0 HB2 ASP A 22 49.943 22.419 12.547 1.00 0.00 H new ATOM 0 HB3 ASP A 22 49.329 21.811 14.072 1.00 0.00 H new ATOM 344 N ARG A 23 46.700 22.780 12.727 1.00 0.00 N ATOM 345 CA ARG A 23 45.903 23.948 12.394 1.00 0.00 C ATOM 346 C ARG A 23 46.794 25.187 12.289 1.00 0.00 C ATOM 347 O ARG A 23 46.321 26.269 11.944 1.00 0.00 O ATOM 348 CB ARG A 23 44.820 24.195 13.446 1.00 0.00 C ATOM 349 CG ARG A 23 43.708 23.150 13.345 1.00 0.00 C ATOM 350 CD ARG A 23 43.134 23.095 11.927 1.00 0.00 C ATOM 351 NE ARG A 23 41.711 22.690 11.971 1.00 0.00 N ATOM 352 CZ ARG A 23 41.025 22.241 10.912 1.00 0.00 C ATOM 353 NH1 ARG A 23 41.626 22.137 9.719 1.00 0.00 N ATOM 354 NH2 ARG A 23 39.737 21.895 11.045 1.00 0.00 N ATOM 0 H ARG A 23 46.545 22.411 13.665 1.00 0.00 H new ATOM 0 HA ARG A 23 45.424 23.758 11.434 1.00 0.00 H new ATOM 0 HB2 ARG A 23 45.262 24.165 14.442 1.00 0.00 H new ATOM 0 HB3 ARG A 23 44.400 25.192 13.313 1.00 0.00 H new ATOM 0 HG2 ARG A 23 44.098 22.171 13.621 1.00 0.00 H new ATOM 0 HG3 ARG A 23 42.915 23.388 14.053 1.00 0.00 H new ATOM 0 HD2 ARG A 23 43.228 24.070 11.450 1.00 0.00 H new ATOM 0 HD3 ARG A 23 43.703 22.388 11.323 1.00 0.00 H new ATOM 0 HE ARG A 23 41.222 22.757 12.864 1.00 0.00 H new ATOM 0 HH11 ARG A 23 42.606 22.400 9.617 1.00 0.00 H new ATOM 0 HH12 ARG A 23 41.103 21.795 8.913 1.00 0.00 H new ATOM 0 HH21 ARG A 23 39.279 21.974 11.953 1.00 0.00 H new ATOM 0 HH22 ARG A 23 39.215 21.553 10.238 1.00 0.00 H new ATOM 368 N ASP A 24 48.067 24.987 12.593 1.00 0.00 N ATOM 369 CA ASP A 24 49.030 26.075 12.538 1.00 0.00 C ATOM 370 C ASP A 24 50.225 25.649 11.682 1.00 0.00 C ATOM 371 O ASP A 24 51.321 26.189 11.828 1.00 0.00 O ATOM 372 CB ASP A 24 49.548 26.424 13.933 1.00 0.00 C ATOM 373 CG ASP A 24 49.402 27.895 14.327 1.00 0.00 C ATOM 374 OD1 ASP A 24 48.611 28.589 13.653 1.00 0.00 O ATOM 375 OD2 ASP A 24 50.087 28.294 15.295 1.00 0.00 O ATOM 0 H ASP A 24 48.455 24.088 12.878 1.00 0.00 H new ATOM 0 HA ASP A 24 48.531 26.945 12.111 1.00 0.00 H new ATOM 0 HB2 ASP A 24 49.018 25.813 14.664 1.00 0.00 H new ATOM 0 HB3 ASP A 24 50.601 26.150 13.992 1.00 0.00 H new ATOM 380 N GLN A 25 49.975 24.684 10.809 1.00 0.00 N ATOM 381 CA GLN A 25 51.017 24.181 9.931 1.00 0.00 C ATOM 382 C GLN A 25 50.723 24.569 8.481 1.00 0.00 C ATOM 383 O GLN A 25 49.673 25.138 8.187 1.00 0.00 O ATOM 384 CB GLN A 25 51.167 22.665 10.072 1.00 0.00 C ATOM 385 CG GLN A 25 52.440 22.308 10.843 1.00 0.00 C ATOM 386 CD GLN A 25 52.338 22.752 12.304 1.00 0.00 C ATOM 387 OE1 GLN A 25 51.697 23.734 12.638 1.00 0.00 O ATOM 388 NE2 GLN A 25 53.006 21.976 13.153 1.00 0.00 N ATOM 0 H GLN A 25 49.066 24.237 10.691 1.00 0.00 H new ATOM 0 HA GLN A 25 51.963 24.637 10.224 1.00 0.00 H new ATOM 0 HB2 GLN A 25 50.298 22.257 10.589 1.00 0.00 H new ATOM 0 HB3 GLN A 25 51.195 22.206 9.084 1.00 0.00 H new ATOM 0 HG2 GLN A 25 52.608 21.232 10.797 1.00 0.00 H new ATOM 0 HG3 GLN A 25 53.300 22.785 10.373 1.00 0.00 H new ATOM 0 HE21 GLN A 25 53.523 21.168 12.807 1.00 0.00 H new ATOM 0 HE22 GLN A 25 53.001 22.189 14.151 1.00 0.00 H new ATOM 397 N CYS A 26 51.670 24.248 7.613 1.00 0.00 N ATOM 398 CA CYS A 26 51.527 24.558 6.199 1.00 0.00 C ATOM 399 C CYS A 26 51.320 23.246 5.439 1.00 0.00 C ATOM 400 O CYS A 26 52.015 22.263 5.690 1.00 0.00 O ATOM 401 CB CYS A 26 52.727 25.343 5.668 1.00 0.00 C ATOM 402 SG CYS A 26 52.521 25.665 3.878 1.00 0.00 S ATOM 0 H CYS A 26 52.540 23.776 7.860 1.00 0.00 H new ATOM 0 HA CYS A 26 50.661 25.203 6.051 1.00 0.00 H new ATOM 0 HB2 CYS A 26 52.823 26.286 6.207 1.00 0.00 H new ATOM 0 HB3 CYS A 26 53.645 24.782 5.842 1.00 0.00 H new ATOM 0 HG CYS A 26 53.313 26.631 3.517 1.00 0.00 H new ATOM 407 N ALA A 27 50.361 23.273 4.526 1.00 0.00 N ATOM 408 CA ALA A 27 50.054 22.099 3.727 1.00 0.00 C ATOM 409 C ALA A 27 50.821 22.172 2.405 1.00 0.00 C ATOM 410 O ALA A 27 50.343 21.691 1.379 1.00 0.00 O ATOM 411 CB ALA A 27 48.542 22.004 3.519 1.00 0.00 C ATOM 0 H ALA A 27 49.786 24.090 4.321 1.00 0.00 H new ATOM 0 HA ALA A 27 50.370 21.192 4.242 1.00 0.00 H new ATOM 0 HB1 ALA A 27 48.312 21.123 2.920 1.00 0.00 H new ATOM 0 HB2 ALA A 27 48.046 21.924 4.486 1.00 0.00 H new ATOM 0 HB3 ALA A 27 48.189 22.897 3.003 1.00 0.00 H new ATOM 417 N TYR A 28 51.998 22.776 2.474 1.00 0.00 N ATOM 418 CA TYR A 28 52.836 22.916 1.295 1.00 0.00 C ATOM 419 C TYR A 28 54.288 22.545 1.607 1.00 0.00 C ATOM 420 O TYR A 28 54.849 21.646 0.982 1.00 0.00 O ATOM 421 CB TYR A 28 52.773 24.396 0.908 1.00 0.00 C ATOM 422 CG TYR A 28 53.177 24.678 -0.541 1.00 0.00 C ATOM 423 CD1 TYR A 28 54.510 24.774 -0.879 1.00 0.00 C ATOM 424 CD2 TYR A 28 52.206 24.835 -1.509 1.00 0.00 C ATOM 425 CE1 TYR A 28 54.890 25.040 -2.243 1.00 0.00 C ATOM 426 CE2 TYR A 28 52.585 25.100 -2.873 1.00 0.00 C ATOM 427 CZ TYR A 28 53.908 25.189 -3.173 1.00 0.00 C ATOM 428 OH TYR A 28 54.267 25.440 -4.460 1.00 0.00 O ATOM 0 H TYR A 28 52.391 23.174 3.327 1.00 0.00 H new ATOM 0 HA TYR A 28 52.490 22.259 0.497 1.00 0.00 H new ATOM 0 HB2 TYR A 28 51.758 24.760 1.069 1.00 0.00 H new ATOM 0 HB3 TYR A 28 53.424 24.963 1.573 1.00 0.00 H new ATOM 0 HD1 TYR A 28 55.269 24.650 -0.121 1.00 0.00 H new ATOM 0 HD2 TYR A 28 51.162 24.759 -1.244 1.00 0.00 H new ATOM 0 HE1 TYR A 28 55.931 25.119 -2.521 1.00 0.00 H new ATOM 0 HE2 TYR A 28 51.835 25.225 -3.640 1.00 0.00 H new ATOM 0 HH TYR A 28 53.463 25.522 -5.014 1.00 0.00 H new ATOM 438 N CYS A 29 54.853 23.255 2.571 1.00 0.00 N ATOM 439 CA CYS A 29 56.228 23.009 2.973 1.00 0.00 C ATOM 440 C CYS A 29 56.212 22.193 4.266 1.00 0.00 C ATOM 441 O CYS A 29 57.216 21.585 4.632 1.00 0.00 O ATOM 442 CB CYS A 29 57.012 24.314 3.131 1.00 0.00 C ATOM 443 SG CYS A 29 56.180 25.400 4.346 1.00 0.00 S ATOM 0 H CYS A 29 54.385 24.001 3.086 1.00 0.00 H new ATOM 0 HA CYS A 29 56.742 22.444 2.195 1.00 0.00 H new ATOM 0 HB2 CYS A 29 58.029 24.099 3.459 1.00 0.00 H new ATOM 0 HB3 CYS A 29 57.088 24.821 2.169 1.00 0.00 H new ATOM 0 HG CYS A 29 54.943 25.582 3.990 1.00 0.00 H new ATOM 448 N LYS A 30 55.061 22.204 4.923 1.00 0.00 N ATOM 449 CA LYS A 30 54.902 21.472 6.168 1.00 0.00 C ATOM 450 C LYS A 30 55.529 22.274 7.310 1.00 0.00 C ATOM 451 O LYS A 30 55.945 21.704 8.317 1.00 0.00 O ATOM 452 CB LYS A 30 55.462 20.055 6.030 1.00 0.00 C ATOM 453 CG LYS A 30 54.624 19.226 5.054 1.00 0.00 C ATOM 454 CD LYS A 30 53.424 18.595 5.762 1.00 0.00 C ATOM 455 CE LYS A 30 52.317 18.251 4.763 1.00 0.00 C ATOM 456 NZ LYS A 30 51.628 17.004 5.161 1.00 0.00 N ATOM 0 H LYS A 30 54.229 22.709 4.616 1.00 0.00 H new ATOM 0 HA LYS A 30 53.846 21.351 6.407 1.00 0.00 H new ATOM 0 HB2 LYS A 30 56.494 20.100 5.681 1.00 0.00 H new ATOM 0 HB3 LYS A 30 55.476 19.569 7.006 1.00 0.00 H new ATOM 0 HG2 LYS A 30 54.277 19.860 4.238 1.00 0.00 H new ATOM 0 HG3 LYS A 30 55.242 18.445 4.611 1.00 0.00 H new ATOM 0 HD2 LYS A 30 53.739 17.693 6.286 1.00 0.00 H new ATOM 0 HD3 LYS A 30 53.039 19.282 6.515 1.00 0.00 H new ATOM 0 HE2 LYS A 30 51.599 19.069 4.711 1.00 0.00 H new ATOM 0 HE3 LYS A 30 52.742 18.136 3.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 50.880 16.786 4.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 52.313 16.222 5.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 51.206 17.126 6.103 1.00 0.00 H new ATOM 470 N GLU A 31 55.579 23.584 7.114 1.00 0.00 N ATOM 471 CA GLU A 31 56.149 24.468 8.115 1.00 0.00 C ATOM 472 C GLU A 31 55.099 24.824 9.169 1.00 0.00 C ATOM 473 O GLU A 31 53.946 24.406 9.067 1.00 0.00 O ATOM 474 CB GLU A 31 56.724 25.730 7.468 1.00 0.00 C ATOM 475 CG GLU A 31 58.197 25.537 7.102 1.00 0.00 C ATOM 476 CD GLU A 31 58.570 26.365 5.871 1.00 0.00 C ATOM 477 OE1 GLU A 31 58.550 27.608 5.997 1.00 0.00 O ATOM 478 OE2 GLU A 31 58.866 25.736 4.833 1.00 0.00 O ATOM 0 H GLU A 31 55.234 24.053 6.277 1.00 0.00 H new ATOM 0 HA GLU A 31 56.969 23.945 8.608 1.00 0.00 H new ATOM 0 HB2 GLU A 31 56.153 25.977 6.573 1.00 0.00 H new ATOM 0 HB3 GLU A 31 56.623 26.572 8.153 1.00 0.00 H new ATOM 0 HG2 GLU A 31 58.825 25.827 7.944 1.00 0.00 H new ATOM 0 HG3 GLU A 31 58.392 24.482 6.908 1.00 0.00 H new ATOM 485 N LYS A 32 55.534 25.589 10.159 1.00 0.00 N ATOM 486 CA LYS A 32 54.647 26.005 11.231 1.00 0.00 C ATOM 487 C LYS A 32 54.722 27.524 11.390 1.00 0.00 C ATOM 488 O LYS A 32 55.809 28.087 11.508 1.00 0.00 O ATOM 489 CB LYS A 32 54.961 25.235 12.516 1.00 0.00 C ATOM 490 CG LYS A 32 56.395 25.504 12.978 1.00 0.00 C ATOM 491 CD LYS A 32 56.437 25.831 14.472 1.00 0.00 C ATOM 492 CE LYS A 32 57.858 26.192 14.913 1.00 0.00 C ATOM 493 NZ LYS A 32 57.864 26.633 16.326 1.00 0.00 N ATOM 0 H LYS A 32 56.491 25.932 10.241 1.00 0.00 H new ATOM 0 HA LYS A 32 53.613 25.761 10.986 1.00 0.00 H new ATOM 0 HB2 LYS A 32 54.262 25.527 13.299 1.00 0.00 H new ATOM 0 HB3 LYS A 32 54.823 24.167 12.347 1.00 0.00 H new ATOM 0 HG2 LYS A 32 57.016 24.631 12.775 1.00 0.00 H new ATOM 0 HG3 LYS A 32 56.815 26.333 12.409 1.00 0.00 H new ATOM 0 HD2 LYS A 32 55.764 26.661 14.686 1.00 0.00 H new ATOM 0 HD3 LYS A 32 56.080 24.976 15.046 1.00 0.00 H new ATOM 0 HE2 LYS A 32 58.513 25.329 14.792 1.00 0.00 H new ATOM 0 HE3 LYS A 32 58.253 26.984 14.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 58.835 26.874 16.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 57.254 27.469 16.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 57.507 25.866 16.931 1.00 0.00 H new ATOM 507 N GLY A 33 53.552 28.146 11.387 1.00 0.00 N ATOM 508 CA GLY A 33 53.471 29.590 11.530 1.00 0.00 C ATOM 509 C GLY A 33 52.565 30.196 10.456 1.00 0.00 C ATOM 510 O GLY A 33 51.728 31.048 10.754 1.00 0.00 O ATOM 0 H GLY A 33 52.652 27.676 11.288 1.00 0.00 H new ATOM 0 HA2 GLY A 33 53.087 29.840 12.519 1.00 0.00 H new ATOM 0 HA3 GLY A 33 54.469 30.023 11.456 1.00 0.00 H new ATOM 514 N HIS A 34 52.763 29.736 9.229 1.00 0.00 N ATOM 515 CA HIS A 34 51.975 30.223 8.111 1.00 0.00 C ATOM 516 C HIS A 34 51.106 29.089 7.563 1.00 0.00 C ATOM 517 O HIS A 34 51.336 27.921 7.872 1.00 0.00 O ATOM 518 CB HIS A 34 52.875 30.848 7.043 1.00 0.00 C ATOM 519 CG HIS A 34 53.711 29.847 6.281 1.00 0.00 C ATOM 520 ND1 HIS A 34 54.990 29.489 6.668 1.00 0.00 N ATOM 521 CD2 HIS A 34 53.436 29.132 5.152 1.00 0.00 C ATOM 522 CE1 HIS A 34 55.455 28.600 5.804 1.00 0.00 C ATOM 523 NE2 HIS A 34 54.490 28.380 4.865 1.00 0.00 N ATOM 0 H HIS A 34 53.458 29.031 8.985 1.00 0.00 H new ATOM 0 HA HIS A 34 51.307 31.015 8.450 1.00 0.00 H new ATOM 0 HB2 HIS A 34 52.254 31.400 6.337 1.00 0.00 H new ATOM 0 HB3 HIS A 34 53.537 31.572 7.519 1.00 0.00 H new ATOM 0 HD1 HIS A 34 55.490 29.849 7.481 1.00 0.00 H new ATOM 0 HD2 HIS A 34 52.516 29.172 4.588 1.00 0.00 H new ATOM 0 HE1 HIS A 34 56.427 28.131 5.837 1.00 0.00 H new ATOM 531 N TRP A 35 50.123 29.474 6.761 1.00 0.00 N ATOM 532 CA TRP A 35 49.219 28.503 6.168 1.00 0.00 C ATOM 533 C TRP A 35 49.656 28.272 4.720 1.00 0.00 C ATOM 534 O TRP A 35 50.491 29.008 4.196 1.00 0.00 O ATOM 535 CB TRP A 35 47.765 28.966 6.287 1.00 0.00 C ATOM 536 CG TRP A 35 47.056 28.471 7.550 1.00 0.00 C ATOM 537 CD1 TRP A 35 47.490 28.527 8.815 1.00 0.00 C ATOM 538 CD2 TRP A 35 45.760 27.839 7.616 1.00 0.00 C ATOM 539 NE1 TRP A 35 46.574 27.980 9.690 1.00 0.00 N ATOM 540 CE2 TRP A 35 45.488 27.547 8.936 1.00 0.00 C ATOM 541 CE3 TRP A 35 44.848 27.524 6.593 1.00 0.00 C ATOM 542 CZ2 TRP A 35 44.306 26.927 9.357 1.00 0.00 C ATOM 543 CZ3 TRP A 35 43.672 26.903 7.029 1.00 0.00 C ATOM 544 CH2 TRP A 35 43.382 26.603 8.355 1.00 0.00 C ATOM 0 H TRP A 35 49.933 30.444 6.509 1.00 0.00 H new ATOM 0 HA TRP A 35 49.268 27.554 6.701 1.00 0.00 H new ATOM 0 HB2 TRP A 35 47.739 30.056 6.271 1.00 0.00 H new ATOM 0 HB3 TRP A 35 47.212 28.621 5.413 1.00 0.00 H new ATOM 0 HD1 TRP A 35 48.439 28.948 9.114 1.00 0.00 H new ATOM 0 HE1 TRP A 35 46.675 27.907 10.702 1.00 0.00 H new ATOM 0 HE3 TRP A 35 45.040 27.744 5.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 44.116 26.710 10.398 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 42.938 26.638 6.282 1.00 0.00 H new ATOM 0 HH2 TRP A 35 42.449 26.123 8.611 1.00 0.00 H new ATOM 555 N ALA A 36 49.072 27.248 4.116 1.00 0.00 N ATOM 556 CA ALA A 36 49.392 26.911 2.739 1.00 0.00 C ATOM 557 C ALA A 36 49.095 28.113 1.841 1.00 0.00 C ATOM 558 O ALA A 36 49.865 28.420 0.933 1.00 0.00 O ATOM 559 CB ALA A 36 48.606 25.666 2.322 1.00 0.00 C ATOM 0 H ALA A 36 48.379 26.641 4.554 1.00 0.00 H new ATOM 0 HA ALA A 36 50.452 26.678 2.639 1.00 0.00 H new ATOM 0 HB1 ALA A 36 48.846 25.413 1.289 1.00 0.00 H new ATOM 0 HB2 ALA A 36 48.874 24.832 2.971 1.00 0.00 H new ATOM 0 HB3 ALA A 36 47.538 25.864 2.408 1.00 0.00 H new ATOM 565 N LYS A 37 47.976 28.764 2.128 1.00 0.00 N ATOM 566 CA LYS A 37 47.567 29.926 1.358 1.00 0.00 C ATOM 567 C LYS A 37 48.484 31.103 1.696 1.00 0.00 C ATOM 568 O LYS A 37 48.343 32.187 1.131 1.00 0.00 O ATOM 569 CB LYS A 37 46.082 30.219 1.578 1.00 0.00 C ATOM 570 CG LYS A 37 45.207 29.202 0.844 1.00 0.00 C ATOM 571 CD LYS A 37 45.210 27.854 1.567 1.00 0.00 C ATOM 572 CE LYS A 37 43.950 27.051 1.235 1.00 0.00 C ATOM 573 NZ LYS A 37 44.089 26.392 -0.083 1.00 0.00 N ATOM 0 H LYS A 37 47.340 28.508 2.884 1.00 0.00 H new ATOM 0 HA LYS A 37 47.674 29.734 0.290 1.00 0.00 H new ATOM 0 HB2 LYS A 37 45.857 30.195 2.644 1.00 0.00 H new ATOM 0 HB3 LYS A 37 45.850 31.224 1.226 1.00 0.00 H new ATOM 0 HG2 LYS A 37 44.187 29.579 0.773 1.00 0.00 H new ATOM 0 HG3 LYS A 37 45.570 29.073 -0.175 1.00 0.00 H new ATOM 0 HD2 LYS A 37 46.094 27.285 1.280 1.00 0.00 H new ATOM 0 HD3 LYS A 37 45.270 28.015 2.643 1.00 0.00 H new ATOM 0 HE2 LYS A 37 43.775 26.301 2.007 1.00 0.00 H new ATOM 0 HE3 LYS A 37 43.082 27.710 1.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 43.226 25.851 -0.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 44.234 27.113 -0.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 44.905 25.748 -0.065 1.00 0.00 H new ATOM 587 N ASP A 38 49.404 30.851 2.616 1.00 0.00 N ATOM 588 CA ASP A 38 50.343 31.877 3.036 1.00 0.00 C ATOM 589 C ASP A 38 51.769 31.336 2.914 1.00 0.00 C ATOM 590 O ASP A 38 52.703 31.903 3.481 1.00 0.00 O ATOM 591 CB ASP A 38 50.110 32.273 4.495 1.00 0.00 C ATOM 592 CG ASP A 38 49.432 33.629 4.698 1.00 0.00 C ATOM 593 OD1 ASP A 38 48.422 33.868 4.000 1.00 0.00 O ATOM 594 OD2 ASP A 38 49.939 34.396 5.544 1.00 0.00 O ATOM 0 H ASP A 38 49.519 29.951 3.082 1.00 0.00 H new ATOM 0 HA ASP A 38 50.198 32.749 2.399 1.00 0.00 H new ATOM 0 HB2 ASP A 38 49.501 31.505 4.971 1.00 0.00 H new ATOM 0 HB3 ASP A 38 51.070 32.283 5.010 1.00 0.00 H new ATOM 599 N CYS A 39 51.894 30.247 2.171 1.00 0.00 N ATOM 600 CA CYS A 39 53.191 29.623 1.968 1.00 0.00 C ATOM 601 C CYS A 39 54.048 30.565 1.119 1.00 0.00 C ATOM 602 O CYS A 39 53.590 31.074 0.097 1.00 0.00 O ATOM 603 CB CYS A 39 53.059 28.240 1.330 1.00 0.00 C ATOM 604 SG CYS A 39 54.665 27.364 1.397 1.00 0.00 S ATOM 0 H CYS A 39 51.118 29.780 1.702 1.00 0.00 H new ATOM 0 HA CYS A 39 53.675 29.461 2.931 1.00 0.00 H new ATOM 0 HB2 CYS A 39 52.297 27.661 1.852 1.00 0.00 H new ATOM 0 HB3 CYS A 39 52.731 28.338 0.295 1.00 0.00 H new ATOM 0 HG CYS A 39 54.647 26.361 0.570 1.00 0.00 H new ATOM 609 N PRO A 40 55.308 30.772 1.585 1.00 0.00 N ATOM 610 CA PRO A 40 56.234 31.643 0.881 1.00 0.00 C ATOM 611 C PRO A 40 56.775 30.963 -0.380 1.00 0.00 C ATOM 612 O PRO A 40 57.581 31.543 -1.104 1.00 0.00 O ATOM 613 CB PRO A 40 57.319 31.966 1.894 1.00 0.00 C ATOM 614 CG PRO A 40 57.212 30.901 2.973 1.00 0.00 C ATOM 615 CD PRO A 40 55.884 30.185 2.792 1.00 0.00 C ATOM 0 HA PRO A 40 55.761 32.556 0.521 1.00 0.00 H new ATOM 0 HB2 PRO A 40 58.304 31.953 1.428 1.00 0.00 H new ATOM 0 HB3 PRO A 40 57.178 32.962 2.313 1.00 0.00 H new ATOM 0 HG2 PRO A 40 58.039 30.196 2.896 1.00 0.00 H new ATOM 0 HG3 PRO A 40 57.270 31.354 3.963 1.00 0.00 H new ATOM 0 HD2 PRO A 40 56.026 29.110 2.681 1.00 0.00 H new ATOM 0 HD3 PRO A 40 55.233 30.333 3.654 1.00 0.00 H new ATOM 623 N LYS A 41 56.308 29.743 -0.601 1.00 0.00 N ATOM 624 CA LYS A 41 56.735 28.977 -1.761 1.00 0.00 C ATOM 625 C LYS A 41 55.723 29.168 -2.892 1.00 0.00 C ATOM 626 O LYS A 41 56.040 28.936 -4.058 1.00 0.00 O ATOM 627 CB LYS A 41 56.966 27.513 -1.381 1.00 0.00 C ATOM 628 CG LYS A 41 58.280 27.346 -0.614 1.00 0.00 C ATOM 629 CD LYS A 41 58.074 26.504 0.648 1.00 0.00 C ATOM 630 CE LYS A 41 58.796 25.160 0.532 1.00 0.00 C ATOM 631 NZ LYS A 41 59.686 24.949 1.696 1.00 0.00 N ATOM 0 H LYS A 41 55.639 29.266 0.003 1.00 0.00 H new ATOM 0 HA LYS A 41 57.695 29.341 -2.127 1.00 0.00 H new ATOM 0 HB2 LYS A 41 56.136 27.157 -0.770 1.00 0.00 H new ATOM 0 HB3 LYS A 41 56.986 26.899 -2.281 1.00 0.00 H new ATOM 0 HG2 LYS A 41 59.022 26.871 -1.256 1.00 0.00 H new ATOM 0 HG3 LYS A 41 58.674 28.325 -0.342 1.00 0.00 H new ATOM 0 HD2 LYS A 41 58.446 27.047 1.517 1.00 0.00 H new ATOM 0 HD3 LYS A 41 57.009 26.336 0.808 1.00 0.00 H new ATOM 0 HE2 LYS A 41 58.067 24.352 0.473 1.00 0.00 H new ATOM 0 HE3 LYS A 41 59.378 25.131 -0.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 59.725 23.935 1.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 60.642 25.289 1.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 59.317 25.474 2.515 1.00 0.00 H new ATOM 667 N PRO A 43 53.922 30.524 -5.765 1.00 0.00 N ATOM 668 CA PRO A 43 54.313 31.457 -6.807 1.00 0.00 C ATOM 669 C PRO A 43 53.200 32.470 -7.083 1.00 0.00 C ATOM 670 O PRO A 43 52.579 32.442 -8.144 1.00 0.00 O ATOM 671 CB PRO A 43 54.637 30.588 -8.011 1.00 0.00 C ATOM 672 CG PRO A 43 53.973 29.246 -7.748 1.00 0.00 C ATOM 673 CD PRO A 43 53.575 29.204 -6.282 1.00 0.00 C ATOM 0 HA PRO A 43 55.174 32.064 -6.527 1.00 0.00 H new ATOM 0 HB2 PRO A 43 54.259 31.037 -8.930 1.00 0.00 H new ATOM 0 HB3 PRO A 43 55.714 30.474 -8.131 1.00 0.00 H new ATOM 0 HG2 PRO A 43 53.097 29.122 -8.385 1.00 0.00 H new ATOM 0 HG3 PRO A 43 54.656 28.429 -7.982 1.00 0.00 H new ATOM 0 HD2 PRO A 43 52.510 29.001 -6.167 1.00 0.00 H new ATOM 0 HD3 PRO A 43 54.109 28.417 -5.749 1.00 0.00 H new ATOM 681 N ARG A 44 52.983 33.343 -6.109 1.00 0.00 N ATOM 682 CA ARG A 44 51.956 34.363 -6.234 1.00 0.00 C ATOM 683 C ARG A 44 52.431 35.484 -7.161 1.00 0.00 C ATOM 684 O ARG A 44 53.574 35.929 -7.068 1.00 0.00 O ATOM 685 CB ARG A 44 51.600 34.956 -4.869 1.00 0.00 C ATOM 686 CG ARG A 44 50.092 34.893 -4.620 1.00 0.00 C ATOM 687 CD ARG A 44 49.495 36.297 -4.514 1.00 0.00 C ATOM 688 NE ARG A 44 49.074 36.564 -3.120 1.00 0.00 N ATOM 689 CZ ARG A 44 48.292 37.588 -2.754 1.00 0.00 C ATOM 690 NH1 ARG A 44 47.840 38.449 -3.676 1.00 0.00 N ATOM 691 NH2 ARG A 44 47.960 37.752 -1.466 1.00 0.00 N ATOM 0 H ARG A 44 53.501 33.364 -5.231 1.00 0.00 H new ATOM 0 HA ARG A 44 51.069 33.890 -6.655 1.00 0.00 H new ATOM 0 HB2 ARG A 44 52.125 34.412 -4.084 1.00 0.00 H new ATOM 0 HB3 ARG A 44 51.937 35.991 -4.819 1.00 0.00 H new ATOM 0 HG2 ARG A 44 49.608 34.349 -5.431 1.00 0.00 H new ATOM 0 HG3 ARG A 44 49.894 34.340 -3.702 1.00 0.00 H new ATOM 0 HD2 ARG A 44 50.229 37.038 -4.829 1.00 0.00 H new ATOM 0 HD3 ARG A 44 48.641 36.390 -5.185 1.00 0.00 H new ATOM 0 HE ARG A 44 49.400 35.928 -2.392 1.00 0.00 H new ATOM 0 HH11 ARG A 44 48.091 38.325 -4.657 1.00 0.00 H new ATOM 0 HH12 ARG A 44 47.244 39.229 -3.397 1.00 0.00 H new ATOM 0 HH21 ARG A 44 48.303 37.097 -0.764 1.00 0.00 H new ATOM 0 HH22 ARG A 44 47.364 38.532 -1.188 1.00 0.00 H new ATOM 705 N GLY A 45 51.530 35.907 -8.034 1.00 0.00 N ATOM 706 CA GLY A 45 51.842 36.968 -8.977 1.00 0.00 C ATOM 707 C GLY A 45 52.417 38.190 -8.258 1.00 0.00 C ATOM 708 O GLY A 45 52.662 38.147 -7.053 1.00 0.00 O ATOM 0 H GLY A 45 50.583 35.535 -8.109 1.00 0.00 H new ATOM 0 HA2 GLY A 45 52.558 36.605 -9.714 1.00 0.00 H new ATOM 0 HA3 GLY A 45 50.941 37.252 -9.521 1.00 0.00 H new ATOM 712 N PRO A 46 52.621 39.278 -9.047 1.00 0.00 N ATOM 713 CA PRO A 46 52.303 39.245 -10.465 1.00 0.00 C ATOM 714 C PRO A 46 53.350 38.443 -11.242 1.00 0.00 C ATOM 715 O PRO A 46 54.542 38.735 -11.168 1.00 0.00 O ATOM 716 CB PRO A 46 52.239 40.703 -10.888 1.00 0.00 C ATOM 717 CG PRO A 46 52.974 41.483 -9.811 1.00 0.00 C ATOM 718 CD PRO A 46 53.156 40.565 -8.613 1.00 0.00 C ATOM 0 HA PRO A 46 51.359 38.742 -10.673 1.00 0.00 H new ATOM 0 HB2 PRO A 46 52.706 40.848 -11.862 1.00 0.00 H new ATOM 0 HB3 PRO A 46 51.206 41.039 -10.977 1.00 0.00 H new ATOM 0 HG2 PRO A 46 53.941 41.825 -10.180 1.00 0.00 H new ATOM 0 HG3 PRO A 46 52.408 42.371 -9.529 1.00 0.00 H new ATOM 0 HD2 PRO A 46 54.206 40.483 -8.333 1.00 0.00 H new ATOM 0 HD3 PRO A 46 52.622 40.942 -7.741 1.00 0.00 H new ATOM 726 N ARG A 47 52.865 37.447 -11.969 1.00 0.00 N ATOM 727 CA ARG A 47 53.743 36.599 -12.758 1.00 0.00 C ATOM 728 C ARG A 47 53.150 36.374 -14.151 1.00 0.00 C ATOM 729 O ARG A 47 51.937 36.456 -14.334 1.00 0.00 O ATOM 730 CB ARG A 47 53.961 35.246 -12.078 1.00 0.00 C ATOM 731 CG ARG A 47 55.349 35.172 -11.439 1.00 0.00 C ATOM 732 CD ARG A 47 56.360 34.536 -12.395 1.00 0.00 C ATOM 733 NE ARG A 47 57.664 35.226 -12.284 1.00 0.00 N ATOM 734 CZ ARG A 47 58.836 34.678 -12.635 1.00 0.00 C ATOM 735 NH1 ARG A 47 58.873 33.431 -13.122 1.00 0.00 N ATOM 736 NH2 ARG A 47 59.971 35.378 -12.499 1.00 0.00 N ATOM 0 H ARG A 47 51.875 37.208 -12.028 1.00 0.00 H new ATOM 0 HA ARG A 47 54.704 37.106 -12.845 1.00 0.00 H new ATOM 0 HB2 ARG A 47 53.197 35.090 -11.316 1.00 0.00 H new ATOM 0 HB3 ARG A 47 53.850 34.445 -12.809 1.00 0.00 H new ATOM 0 HG2 ARG A 47 55.681 36.174 -11.166 1.00 0.00 H new ATOM 0 HG3 ARG A 47 55.299 34.591 -10.518 1.00 0.00 H new ATOM 0 HD2 ARG A 47 56.478 33.478 -12.161 1.00 0.00 H new ATOM 0 HD3 ARG A 47 55.993 34.597 -13.419 1.00 0.00 H new ATOM 0 HE ARG A 47 57.672 36.178 -11.918 1.00 0.00 H new ATOM 0 HH11 ARG A 47 58.009 32.898 -13.226 1.00 0.00 H new ATOM 0 HH12 ARG A 47 59.765 33.014 -13.389 1.00 0.00 H new ATOM 0 HH21 ARG A 47 59.943 36.328 -12.128 1.00 0.00 H new ATOM 0 HH22 ARG A 47 60.863 34.961 -12.766 1.00 0.00 H new ATOM 750 N GLY A 48 54.034 36.092 -15.096 1.00 0.00 N ATOM 751 CA GLY A 48 53.615 35.854 -16.467 1.00 0.00 C ATOM 752 C GLY A 48 54.769 35.301 -17.306 1.00 0.00 C ATOM 753 O GLY A 48 55.689 36.035 -17.663 1.00 0.00 O ATOM 0 H GLY A 48 55.040 36.023 -14.940 1.00 0.00 H new ATOM 0 HA2 GLY A 48 52.782 35.151 -16.479 1.00 0.00 H new ATOM 0 HA3 GLY A 48 53.254 36.784 -16.907 1.00 0.00 H new ATOM 757 N PRO A 49 54.681 33.977 -17.602 1.00 0.00 N ATOM 758 CA PRO A 49 55.707 33.316 -18.392 1.00 0.00 C ATOM 759 C PRO A 49 55.586 33.691 -19.871 1.00 0.00 C ATOM 760 O PRO A 49 55.292 32.839 -20.708 1.00 0.00 O ATOM 761 CB PRO A 49 55.505 31.832 -18.137 1.00 0.00 C ATOM 762 CG PRO A 49 54.094 31.691 -17.588 1.00 0.00 C ATOM 763 CD PRO A 49 53.607 33.076 -17.194 1.00 0.00 C ATOM 0 HA PRO A 49 56.715 33.621 -18.112 1.00 0.00 H new ATOM 0 HB2 PRO A 49 55.626 31.258 -19.056 1.00 0.00 H new ATOM 0 HB3 PRO A 49 56.240 31.454 -17.426 1.00 0.00 H new ATOM 0 HG2 PRO A 49 53.435 31.253 -18.338 1.00 0.00 H new ATOM 0 HG3 PRO A 49 54.084 31.023 -16.726 1.00 0.00 H new ATOM 0 HD2 PRO A 49 52.671 33.324 -17.694 1.00 0.00 H new ATOM 0 HD3 PRO A 49 53.422 33.140 -16.122 1.00 0.00 H new ATOM 771 N ARG A 50 55.819 34.966 -20.146 1.00 0.00 N ATOM 772 CA ARG A 50 55.739 35.464 -21.509 1.00 0.00 C ATOM 773 C ARG A 50 56.804 34.794 -22.381 1.00 0.00 C ATOM 774 O ARG A 50 57.999 34.937 -22.125 1.00 0.00 O ATOM 775 CB ARG A 50 55.932 36.980 -21.553 1.00 0.00 C ATOM 776 CG ARG A 50 54.588 37.707 -21.475 1.00 0.00 C ATOM 777 CD ARG A 50 53.886 37.706 -22.834 1.00 0.00 C ATOM 778 NE ARG A 50 53.645 39.097 -23.280 1.00 0.00 N ATOM 779 CZ ARG A 50 54.540 39.836 -23.951 1.00 0.00 C ATOM 780 NH1 ARG A 50 55.738 39.320 -24.259 1.00 0.00 N ATOM 781 NH2 ARG A 50 54.236 41.089 -24.316 1.00 0.00 N ATOM 0 H ARG A 50 56.063 35.669 -19.448 1.00 0.00 H new ATOM 0 HA ARG A 50 54.747 35.225 -21.893 1.00 0.00 H new ATOM 0 HB2 ARG A 50 56.567 37.293 -20.725 1.00 0.00 H new ATOM 0 HB3 ARG A 50 56.447 37.258 -22.473 1.00 0.00 H new ATOM 0 HG2 ARG A 50 53.952 37.225 -20.733 1.00 0.00 H new ATOM 0 HG3 ARG A 50 54.744 38.733 -21.143 1.00 0.00 H new ATOM 0 HD2 ARG A 50 54.497 37.181 -23.568 1.00 0.00 H new ATOM 0 HD3 ARG A 50 52.940 37.169 -22.764 1.00 0.00 H new ATOM 0 HE ARG A 50 52.742 39.519 -23.063 1.00 0.00 H new ATOM 0 HH11 ARG A 50 55.968 38.365 -23.983 1.00 0.00 H new ATOM 0 HH12 ARG A 50 56.419 39.882 -24.770 1.00 0.00 H new ATOM 0 HH21 ARG A 50 53.323 41.481 -24.083 1.00 0.00 H new ATOM 0 HH22 ARG A 50 54.917 41.651 -24.826 1.00 0.00 H new ATOM 795 N PRO A 51 56.320 34.060 -23.417 1.00 0.00 N ATOM 796 CA PRO A 51 57.217 33.369 -24.329 1.00 0.00 C ATOM 797 C PRO A 51 57.884 34.353 -25.292 1.00 0.00 C ATOM 798 O PRO A 51 57.262 35.320 -25.728 1.00 0.00 O ATOM 799 CB PRO A 51 56.345 32.345 -25.036 1.00 0.00 C ATOM 800 CG PRO A 51 54.911 32.809 -24.838 1.00 0.00 C ATOM 801 CD PRO A 51 54.911 33.870 -23.750 1.00 0.00 C ATOM 0 HA PRO A 51 58.046 32.881 -23.816 1.00 0.00 H new ATOM 0 HB2 PRO A 51 56.593 32.286 -26.096 1.00 0.00 H new ATOM 0 HB3 PRO A 51 56.494 31.350 -24.618 1.00 0.00 H new ATOM 0 HG2 PRO A 51 54.509 33.214 -25.767 1.00 0.00 H new ATOM 0 HG3 PRO A 51 54.274 31.971 -24.554 1.00 0.00 H new ATOM 0 HD2 PRO A 51 54.459 34.797 -24.101 1.00 0.00 H new ATOM 0 HD3 PRO A 51 54.339 33.546 -22.881 1.00 0.00 H new ATOM 809 N GLN A 52 59.143 34.072 -25.594 1.00 0.00 N ATOM 810 CA GLN A 52 59.903 34.920 -26.497 1.00 0.00 C ATOM 811 C GLN A 52 60.229 34.165 -27.787 1.00 0.00 C ATOM 812 O GLN A 52 60.432 32.951 -27.766 1.00 0.00 O ATOM 813 CB GLN A 52 61.178 35.432 -25.825 1.00 0.00 C ATOM 814 CG GLN A 52 61.474 36.876 -26.239 1.00 0.00 C ATOM 815 CD GLN A 52 62.963 37.196 -26.086 1.00 0.00 C ATOM 816 OE1 GLN A 52 63.793 36.814 -26.894 1.00 0.00 O ATOM 817 NE2 GLN A 52 63.252 37.918 -25.007 1.00 0.00 N ATOM 0 H GLN A 52 59.656 33.269 -25.230 1.00 0.00 H new ATOM 0 HA GLN A 52 59.292 35.786 -26.751 1.00 0.00 H new ATOM 0 HB2 GLN A 52 61.071 35.375 -24.742 1.00 0.00 H new ATOM 0 HB3 GLN A 52 62.018 34.793 -26.096 1.00 0.00 H new ATOM 0 HG2 GLN A 52 61.170 37.031 -27.274 1.00 0.00 H new ATOM 0 HG3 GLN A 52 60.886 37.561 -25.628 1.00 0.00 H new ATOM 0 HE21 GLN A 52 62.508 38.205 -24.371 1.00 0.00 H new ATOM 0 HE22 GLN A 52 64.218 38.185 -24.816 1.00 0.00 H new ATOM 826 N THR A 53 60.268 34.913 -28.880 1.00 0.00 N ATOM 827 CA THR A 53 60.566 34.328 -30.176 1.00 0.00 C ATOM 828 C THR A 53 60.858 35.426 -31.202 1.00 0.00 C ATOM 829 O THR A 53 60.470 36.578 -31.011 1.00 0.00 O ATOM 830 CB THR A 53 59.394 33.426 -30.568 1.00 0.00 C ATOM 831 OG1 THR A 53 59.780 32.883 -31.828 1.00 0.00 O ATOM 832 CG2 THR A 53 58.123 34.220 -30.879 1.00 0.00 C ATOM 0 H THR A 53 60.098 35.919 -28.895 1.00 0.00 H new ATOM 0 HA THR A 53 61.467 33.716 -30.136 1.00 0.00 H new ATOM 0 HB THR A 53 59.194 32.720 -29.762 1.00 0.00 H new ATOM 0 HG1 THR A 53 59.077 32.284 -32.155 1.00 0.00 H new ATOM 0 HG21 THR A 53 57.322 33.533 -31.151 1.00 0.00 H new ATOM 0 HG22 THR A 53 57.827 34.792 -30.000 1.00 0.00 H new ATOM 0 HG23 THR A 53 58.314 34.902 -31.708 1.00 0.00 H new ATOM 840 N SER A 54 61.538 35.030 -32.267 1.00 0.00 N ATOM 841 CA SER A 54 61.887 35.966 -33.323 1.00 0.00 C ATOM 842 C SER A 54 61.918 35.245 -34.671 1.00 0.00 C ATOM 843 O SER A 54 62.103 34.029 -34.726 1.00 0.00 O ATOM 844 CB SER A 54 63.236 36.632 -33.045 1.00 0.00 C ATOM 845 OG SER A 54 63.111 38.042 -32.882 1.00 0.00 O ATOM 0 H SER A 54 61.857 34.074 -32.422 1.00 0.00 H new ATOM 0 HA SER A 54 61.127 36.747 -33.353 1.00 0.00 H new ATOM 0 HB2 SER A 54 63.675 36.200 -32.145 1.00 0.00 H new ATOM 0 HB3 SER A 54 63.921 36.421 -33.866 1.00 0.00 H new ATOM 0 HG SER A 54 63.993 38.430 -32.704 1.00 0.00 H new