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 151:sc= -2.3 USER MOD Set 1.2: A 29 CYS SG : rot -50:sc= -6.97! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -4.42! C(o=-17!,f=-18!) USER MOD Set 1.4: A 39 CYS SG : rot -169:sc= -3.09! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.0644 X(o=-0.064,f=-0.53) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 25 GLN : amide:sc= -1.04 X(o=-1,f=-1.1) 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+ -106:sc= -0.607 (180deg=-4.41!) 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 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 8 55.147 22.046 -21.820 1.00 0.00 N ATOM 93 CA LYS A 8 55.320 21.569 -20.458 1.00 0.00 C ATOM 94 C LYS A 8 53.947 21.382 -19.809 1.00 0.00 C ATOM 95 O LYS A 8 53.001 22.098 -20.133 1.00 0.00 O ATOM 96 CB LYS A 8 56.247 22.503 -19.678 1.00 0.00 C ATOM 97 CG LYS A 8 57.416 21.728 -19.065 1.00 0.00 C ATOM 98 CD LYS A 8 58.717 22.011 -19.819 1.00 0.00 C ATOM 99 CE LYS A 8 59.755 22.657 -18.899 1.00 0.00 C ATOM 100 NZ LYS A 8 60.310 23.880 -19.521 1.00 0.00 N ATOM 0 HA LYS A 8 55.809 20.595 -20.454 1.00 0.00 H new ATOM 0 HB2 LYS A 8 56.628 23.280 -20.341 1.00 0.00 H new ATOM 0 HB3 LYS A 8 55.685 23.004 -18.890 1.00 0.00 H new ATOM 0 HG2 LYS A 8 57.531 22.005 -18.017 1.00 0.00 H new ATOM 0 HG3 LYS A 8 57.202 20.660 -19.090 1.00 0.00 H new ATOM 0 HD2 LYS A 8 59.115 21.082 -20.226 1.00 0.00 H new ATOM 0 HD3 LYS A 8 58.516 22.669 -20.664 1.00 0.00 H new ATOM 0 HE2 LYS A 8 59.297 22.905 -17.942 1.00 0.00 H new ATOM 0 HE3 LYS A 8 60.558 21.949 -18.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 61.013 24.306 -18.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 60.765 23.635 -20.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 59.543 24.560 -19.694 1.00 0.00 H new ATOM 114 N GLN A 9 53.882 20.415 -18.905 1.00 0.00 N ATOM 115 CA GLN A 9 52.641 20.126 -18.208 1.00 0.00 C ATOM 116 C GLN A 9 52.836 18.956 -17.242 1.00 0.00 C ATOM 117 O GLN A 9 52.790 17.796 -17.648 1.00 0.00 O ATOM 118 CB GLN A 9 51.510 19.836 -19.198 1.00 0.00 C ATOM 119 CG GLN A 9 50.171 20.349 -18.666 1.00 0.00 C ATOM 120 CD GLN A 9 49.075 19.294 -18.832 1.00 0.00 C ATOM 121 OE1 GLN A 9 49.085 18.490 -19.750 1.00 0.00 O ATOM 122 NE2 GLN A 9 48.130 19.343 -17.896 1.00 0.00 N ATOM 0 H GLN A 9 54.669 19.822 -18.640 1.00 0.00 H new ATOM 0 HA GLN A 9 52.358 21.006 -17.631 1.00 0.00 H new ATOM 0 HB2 GLN A 9 51.730 20.308 -20.155 1.00 0.00 H new ATOM 0 HB3 GLN A 9 51.446 18.763 -19.379 1.00 0.00 H new ATOM 0 HG2 GLN A 9 50.271 20.612 -17.613 1.00 0.00 H new ATOM 0 HG3 GLN A 9 49.889 21.258 -19.197 1.00 0.00 H new ATOM 0 HE21 GLN A 9 48.182 20.042 -17.155 1.00 0.00 H new ATOM 0 HE22 GLN A 9 47.354 18.682 -17.920 1.00 0.00 H new ATOM 131 N ASP A 10 53.050 19.301 -15.980 1.00 0.00 N ATOM 132 CA ASP A 10 53.252 18.294 -14.952 1.00 0.00 C ATOM 133 C ASP A 10 53.542 18.985 -13.618 1.00 0.00 C ATOM 134 O ASP A 10 54.188 20.031 -13.584 1.00 0.00 O ATOM 135 CB ASP A 10 54.445 17.396 -15.289 1.00 0.00 C ATOM 136 CG ASP A 10 54.402 16.002 -14.658 1.00 0.00 C ATOM 137 OD1 ASP A 10 54.815 15.899 -13.483 1.00 0.00 O ATOM 138 OD2 ASP A 10 53.958 15.073 -15.366 1.00 0.00 O ATOM 0 H ASP A 10 53.088 20.264 -15.646 1.00 0.00 H new ATOM 0 HA ASP A 10 52.349 17.687 -14.891 1.00 0.00 H new ATOM 0 HB2 ASP A 10 54.504 17.287 -16.372 1.00 0.00 H new ATOM 0 HB3 ASP A 10 55.359 17.896 -14.968 1.00 0.00 H new ATOM 143 N ARG A 11 53.050 18.371 -12.551 1.00 0.00 N ATOM 144 CA ARG A 11 53.248 18.914 -11.218 1.00 0.00 C ATOM 145 C ARG A 11 52.649 17.975 -10.170 1.00 0.00 C ATOM 146 O ARG A 11 53.380 17.341 -9.408 1.00 0.00 O ATOM 147 CB ARG A 11 52.603 20.295 -11.084 1.00 0.00 C ATOM 148 CG ARG A 11 53.388 21.175 -10.109 1.00 0.00 C ATOM 149 CD ARG A 11 54.558 21.865 -10.814 1.00 0.00 C ATOM 150 NE ARG A 11 55.832 21.214 -10.437 1.00 0.00 N ATOM 151 CZ ARG A 11 56.956 21.285 -11.164 1.00 0.00 C ATOM 152 NH1 ARG A 11 56.970 21.978 -12.309 1.00 0.00 N ATOM 153 NH2 ARG A 11 58.065 20.662 -10.743 1.00 0.00 N ATOM 0 H ARG A 11 52.515 17.503 -12.583 1.00 0.00 H new ATOM 0 HA ARG A 11 54.321 19.010 -11.055 1.00 0.00 H new ATOM 0 HB2 ARG A 11 52.561 20.777 -12.061 1.00 0.00 H new ATOM 0 HB3 ARG A 11 51.575 20.188 -10.736 1.00 0.00 H new ATOM 0 HG2 ARG A 11 52.726 21.925 -9.676 1.00 0.00 H new ATOM 0 HG3 ARG A 11 53.762 20.567 -9.285 1.00 0.00 H new ATOM 0 HD2 ARG A 11 54.422 21.817 -11.894 1.00 0.00 H new ATOM 0 HD3 ARG A 11 54.585 22.920 -10.543 1.00 0.00 H new ATOM 0 HE ARG A 11 55.857 20.678 -9.570 1.00 0.00 H new ATOM 0 HH11 ARG A 11 56.125 22.452 -12.628 1.00 0.00 H new ATOM 0 HH12 ARG A 11 57.825 22.032 -12.862 1.00 0.00 H new ATOM 0 HH21 ARG A 11 58.053 20.134 -9.870 1.00 0.00 H new ATOM 0 HH22 ARG A 11 58.921 20.715 -11.295 1.00 0.00 H new ATOM 167 N GLN A 12 51.326 17.914 -10.162 1.00 0.00 N ATOM 168 CA GLN A 12 50.621 17.063 -9.218 1.00 0.00 C ATOM 169 C GLN A 12 51.057 17.382 -7.787 1.00 0.00 C ATOM 170 O GLN A 12 52.032 18.102 -7.577 1.00 0.00 O ATOM 171 CB GLN A 12 50.844 15.584 -9.542 1.00 0.00 C ATOM 172 CG GLN A 12 49.682 15.021 -10.362 1.00 0.00 C ATOM 173 CD GLN A 12 49.507 13.522 -10.109 1.00 0.00 C ATOM 174 OE1 GLN A 12 50.423 12.823 -9.709 1.00 0.00 O ATOM 175 NE2 GLN A 12 48.282 13.070 -10.362 1.00 0.00 N ATOM 0 H GLN A 12 50.723 18.440 -10.794 1.00 0.00 H new ATOM 0 HA GLN A 12 49.553 17.264 -9.305 1.00 0.00 H new ATOM 0 HB2 GLN A 12 51.775 15.466 -10.096 1.00 0.00 H new ATOM 0 HB3 GLN A 12 50.949 15.017 -8.617 1.00 0.00 H new ATOM 0 HG2 GLN A 12 48.762 15.547 -10.104 1.00 0.00 H new ATOM 0 HG3 GLN A 12 49.863 15.196 -11.423 1.00 0.00 H new ATOM 0 HE21 GLN A 12 47.561 13.710 -10.695 1.00 0.00 H new ATOM 0 HE22 GLN A 12 48.064 12.083 -10.223 1.00 0.00 H new ATOM 184 N GLY A 13 50.312 16.833 -6.839 1.00 0.00 N ATOM 185 CA GLY A 13 50.609 17.051 -5.433 1.00 0.00 C ATOM 186 C GLY A 13 49.365 16.832 -4.570 1.00 0.00 C ATOM 187 O GLY A 13 48.242 17.022 -5.033 1.00 0.00 O ATOM 0 H GLY A 13 49.503 16.238 -7.017 1.00 0.00 H new ATOM 0 HA2 GLY A 13 51.401 16.372 -5.115 1.00 0.00 H new ATOM 0 HA3 GLY A 13 50.982 18.065 -5.289 1.00 0.00 H new ATOM 191 N GLY A 14 49.608 16.435 -3.329 1.00 0.00 N ATOM 192 CA GLY A 14 48.522 16.187 -2.396 1.00 0.00 C ATOM 193 C GLY A 14 47.535 15.163 -2.962 1.00 0.00 C ATOM 194 O GLY A 14 47.521 14.910 -4.166 1.00 0.00 O ATOM 0 H GLY A 14 50.541 16.279 -2.948 1.00 0.00 H new ATOM 0 HA2 GLY A 14 48.926 15.824 -1.451 1.00 0.00 H new ATOM 0 HA3 GLY A 14 48.001 17.120 -2.183 1.00 0.00 H new ATOM 198 N GLU A 15 46.736 14.602 -2.066 1.00 0.00 N ATOM 199 CA GLU A 15 45.750 13.610 -2.462 1.00 0.00 C ATOM 200 C GLU A 15 44.624 13.540 -1.427 1.00 0.00 C ATOM 201 O GLU A 15 43.468 13.816 -1.743 1.00 0.00 O ATOM 202 CB GLU A 15 46.399 12.239 -2.660 1.00 0.00 C ATOM 203 CG GLU A 15 47.344 11.908 -1.503 1.00 0.00 C ATOM 204 CD GLU A 15 48.599 11.193 -2.009 1.00 0.00 C ATOM 205 OE1 GLU A 15 48.498 10.562 -3.083 1.00 0.00 O ATOM 206 OE2 GLU A 15 49.630 11.294 -1.310 1.00 0.00 O ATOM 0 H GLU A 15 46.751 14.815 -1.069 1.00 0.00 H new ATOM 0 HA GLU A 15 45.322 13.913 -3.418 1.00 0.00 H new ATOM 0 HB2 GLU A 15 45.626 11.474 -2.733 1.00 0.00 H new ATOM 0 HB3 GLU A 15 46.951 12.226 -3.600 1.00 0.00 H new ATOM 0 HG2 GLU A 15 47.627 12.825 -0.986 1.00 0.00 H new ATOM 0 HG3 GLU A 15 46.830 11.278 -0.777 1.00 0.00 H new ATOM 332 N ASP A 22 49.261 20.148 11.252 1.00 0.00 N ATOM 333 CA ASP A 22 48.722 20.917 12.361 1.00 0.00 C ATOM 334 C ASP A 22 47.785 21.998 11.817 1.00 0.00 C ATOM 335 O ASP A 22 47.969 22.481 10.700 1.00 0.00 O ATOM 336 CB ASP A 22 49.838 21.610 13.145 1.00 0.00 C ATOM 337 CG ASP A 22 49.467 22.024 14.569 1.00 0.00 C ATOM 338 OD1 ASP A 22 48.631 21.312 15.168 1.00 0.00 O ATOM 339 OD2 ASP A 22 50.026 23.043 15.029 1.00 0.00 O ATOM 0 HA ASP A 22 48.191 20.231 13.021 1.00 0.00 H new ATOM 0 HB2 ASP A 22 50.699 20.943 13.189 1.00 0.00 H new ATOM 0 HB3 ASP A 22 50.151 22.497 12.595 1.00 0.00 H new ATOM 344 N ARG A 23 46.800 22.347 12.631 1.00 0.00 N ATOM 345 CA ARG A 23 45.835 23.362 12.247 1.00 0.00 C ATOM 346 C ARG A 23 46.510 24.731 12.155 1.00 0.00 C ATOM 347 O ARG A 23 45.896 25.703 11.720 1.00 0.00 O ATOM 348 CB ARG A 23 44.683 23.436 13.252 1.00 0.00 C ATOM 349 CG ARG A 23 43.829 22.166 13.201 1.00 0.00 C ATOM 350 CD ARG A 23 43.158 22.011 11.834 1.00 0.00 C ATOM 351 NE ARG A 23 41.686 22.047 11.987 1.00 0.00 N ATOM 352 CZ ARG A 23 40.822 21.851 10.982 1.00 0.00 C ATOM 353 NH1 ARG A 23 41.277 21.603 9.747 1.00 0.00 N ATOM 354 NH2 ARG A 23 39.503 21.902 11.213 1.00 0.00 N ATOM 0 H ARG A 23 46.650 21.944 13.556 1.00 0.00 H new ATOM 0 HA ARG A 23 45.435 23.085 11.272 1.00 0.00 H new ATOM 0 HB2 ARG A 23 45.081 23.571 14.258 1.00 0.00 H new ATOM 0 HB3 ARG A 23 44.062 24.305 13.036 1.00 0.00 H new ATOM 0 HG2 ARG A 23 44.453 21.296 13.405 1.00 0.00 H new ATOM 0 HG3 ARG A 23 43.069 22.203 13.981 1.00 0.00 H new ATOM 0 HD2 ARG A 23 43.482 22.810 11.167 1.00 0.00 H new ATOM 0 HD3 ARG A 23 43.462 21.070 11.375 1.00 0.00 H new ATOM 0 HE ARG A 23 41.306 22.233 12.915 1.00 0.00 H new ATOM 0 HH11 ARG A 23 42.281 21.563 9.572 1.00 0.00 H new ATOM 0 HH12 ARG A 23 40.619 21.454 8.982 1.00 0.00 H new ATOM 0 HH21 ARG A 23 39.157 22.090 12.154 1.00 0.00 H new ATOM 0 HH22 ARG A 23 38.845 21.753 10.448 1.00 0.00 H new ATOM 368 N ASP A 24 47.767 24.764 12.573 1.00 0.00 N ATOM 369 CA ASP A 24 48.534 25.997 12.543 1.00 0.00 C ATOM 370 C ASP A 24 49.833 25.768 11.767 1.00 0.00 C ATOM 371 O ASP A 24 50.821 26.468 11.984 1.00 0.00 O ATOM 372 CB ASP A 24 48.902 26.451 13.957 1.00 0.00 C ATOM 373 CG ASP A 24 48.689 27.941 14.236 1.00 0.00 C ATOM 374 OD1 ASP A 24 49.481 28.739 13.690 1.00 0.00 O ATOM 375 OD2 ASP A 24 47.739 28.248 14.987 1.00 0.00 O ATOM 0 H ASP A 24 48.273 23.956 12.934 1.00 0.00 H new ATOM 0 HA ASP A 24 47.922 26.762 12.066 1.00 0.00 H new ATOM 0 HB2 ASP A 24 48.313 25.876 14.671 1.00 0.00 H new ATOM 0 HB3 ASP A 24 49.949 26.209 14.139 1.00 0.00 H new ATOM 380 N GLN A 25 49.788 24.785 10.880 1.00 0.00 N ATOM 381 CA GLN A 25 50.950 24.455 10.071 1.00 0.00 C ATOM 382 C GLN A 25 50.675 24.764 8.598 1.00 0.00 C ATOM 383 O GLN A 25 49.587 25.220 8.247 1.00 0.00 O ATOM 384 CB GLN A 25 51.349 22.990 10.259 1.00 0.00 C ATOM 385 CG GLN A 25 52.519 22.862 11.237 1.00 0.00 C ATOM 386 CD GLN A 25 52.946 21.402 11.394 1.00 0.00 C ATOM 387 OE1 GLN A 25 52.133 20.491 11.434 1.00 0.00 O ATOM 388 NE2 GLN A 25 54.261 21.228 11.480 1.00 0.00 N ATOM 0 H GLN A 25 48.966 24.207 10.704 1.00 0.00 H new ATOM 0 HA GLN A 25 51.787 25.071 10.401 1.00 0.00 H new ATOM 0 HB2 GLN A 25 50.496 22.422 10.630 1.00 0.00 H new ATOM 0 HB3 GLN A 25 51.625 22.558 9.297 1.00 0.00 H new ATOM 0 HG2 GLN A 25 53.362 23.455 10.881 1.00 0.00 H new ATOM 0 HG3 GLN A 25 52.232 23.267 12.207 1.00 0.00 H new ATOM 0 HE21 GLN A 25 54.886 22.033 11.440 1.00 0.00 H new ATOM 0 HE22 GLN A 25 54.645 20.289 11.586 1.00 0.00 H new ATOM 397 N CYS A 26 51.680 24.504 7.774 1.00 0.00 N ATOM 398 CA CYS A 26 51.560 24.748 6.348 1.00 0.00 C ATOM 399 C CYS A 26 51.299 23.411 5.651 1.00 0.00 C ATOM 400 O CYS A 26 51.954 22.414 5.950 1.00 0.00 O ATOM 401 CB CYS A 26 52.799 25.451 5.788 1.00 0.00 C ATOM 402 SG CYS A 26 52.538 25.872 4.027 1.00 0.00 S ATOM 0 H CYS A 26 52.581 24.127 8.068 1.00 0.00 H new ATOM 0 HA CYS A 26 50.724 25.423 6.162 1.00 0.00 H new ATOM 0 HB2 CYS A 26 53.003 26.356 6.360 1.00 0.00 H new ATOM 0 HB3 CYS A 26 53.671 24.805 5.891 1.00 0.00 H new ATOM 0 HG CYS A 26 53.235 26.927 3.725 1.00 0.00 H new ATOM 407 N ALA A 27 50.341 23.434 4.736 1.00 0.00 N ATOM 408 CA ALA A 27 49.986 22.236 3.994 1.00 0.00 C ATOM 409 C ALA A 27 50.738 22.224 2.662 1.00 0.00 C ATOM 410 O ALA A 27 50.308 21.577 1.708 1.00 0.00 O ATOM 411 CB ALA A 27 48.468 22.182 3.808 1.00 0.00 C ATOM 0 H ALA A 27 49.800 24.263 4.492 1.00 0.00 H new ATOM 0 HA ALA A 27 50.279 21.342 4.545 1.00 0.00 H new ATOM 0 HB1 ALA A 27 48.201 21.284 3.251 1.00 0.00 H new ATOM 0 HB2 ALA A 27 47.982 22.162 4.784 1.00 0.00 H new ATOM 0 HB3 ALA A 27 48.138 23.062 3.256 1.00 0.00 H new ATOM 417 N TYR A 28 51.848 22.948 2.639 1.00 0.00 N ATOM 418 CA TYR A 28 52.663 23.028 1.439 1.00 0.00 C ATOM 419 C TYR A 28 54.106 22.607 1.727 1.00 0.00 C ATOM 420 O TYR A 28 54.588 21.617 1.182 1.00 0.00 O ATOM 421 CB TYR A 28 52.648 24.499 1.017 1.00 0.00 C ATOM 422 CG TYR A 28 53.152 24.743 -0.406 1.00 0.00 C ATOM 423 CD1 TYR A 28 54.476 24.512 -0.719 1.00 0.00 C ATOM 424 CD2 TYR A 28 52.282 25.194 -1.379 1.00 0.00 C ATOM 425 CE1 TYR A 28 54.951 24.741 -2.060 1.00 0.00 C ATOM 426 CE2 TYR A 28 52.758 25.424 -2.719 1.00 0.00 C ATOM 427 CZ TYR A 28 54.068 25.186 -2.992 1.00 0.00 C ATOM 428 OH TYR A 28 54.516 25.403 -4.258 1.00 0.00 O ATOM 0 H TYR A 28 52.201 23.484 3.432 1.00 0.00 H new ATOM 0 HA TYR A 28 52.273 22.367 0.665 1.00 0.00 H new ATOM 0 HB2 TYR A 28 51.630 24.880 1.101 1.00 0.00 H new ATOM 0 HB3 TYR A 28 53.262 25.072 1.712 1.00 0.00 H new ATOM 0 HD1 TYR A 28 55.157 24.159 0.042 1.00 0.00 H new ATOM 0 HD2 TYR A 28 51.245 25.374 -1.135 1.00 0.00 H new ATOM 0 HE1 TYR A 28 55.984 24.563 -2.318 1.00 0.00 H new ATOM 0 HE2 TYR A 28 52.089 25.778 -3.489 1.00 0.00 H new ATOM 0 HH TYR A 28 53.776 25.718 -4.817 1.00 0.00 H new ATOM 438 N CYS A 29 54.754 23.383 2.584 1.00 0.00 N ATOM 439 CA CYS A 29 56.132 23.103 2.952 1.00 0.00 C ATOM 440 C CYS A 29 56.129 22.314 4.262 1.00 0.00 C ATOM 441 O CYS A 29 57.113 21.656 4.597 1.00 0.00 O ATOM 442 CB CYS A 29 56.960 24.386 3.059 1.00 0.00 C ATOM 443 SG CYS A 29 56.198 25.522 4.275 1.00 0.00 S ATOM 0 H CYS A 29 54.351 24.205 3.034 1.00 0.00 H new ATOM 0 HA CYS A 29 56.606 22.507 2.172 1.00 0.00 H new ATOM 0 HB2 CYS A 29 57.979 24.147 3.362 1.00 0.00 H new ATOM 0 HB3 CYS A 29 57.022 24.871 2.085 1.00 0.00 H new ATOM 0 HG CYS A 29 54.933 25.660 4.007 1.00 0.00 H new ATOM 448 N LYS A 30 55.011 22.405 4.968 1.00 0.00 N ATOM 449 CA LYS A 30 54.867 21.708 6.235 1.00 0.00 C ATOM 450 C LYS A 30 55.262 22.646 7.376 1.00 0.00 C ATOM 451 O LYS A 30 54.891 22.421 8.527 1.00 0.00 O ATOM 452 CB LYS A 30 55.655 20.396 6.217 1.00 0.00 C ATOM 453 CG LYS A 30 54.899 19.293 6.959 1.00 0.00 C ATOM 454 CD LYS A 30 53.502 19.091 6.367 1.00 0.00 C ATOM 455 CE LYS A 30 53.533 19.195 4.841 1.00 0.00 C ATOM 456 NZ LYS A 30 52.453 18.378 4.244 1.00 0.00 N ATOM 0 H LYS A 30 54.197 22.951 4.687 1.00 0.00 H new ATOM 0 HA LYS A 30 53.827 21.427 6.399 1.00 0.00 H new ATOM 0 HB2 LYS A 30 55.834 20.089 5.187 1.00 0.00 H new ATOM 0 HB3 LYS A 30 56.631 20.547 6.679 1.00 0.00 H new ATOM 0 HG2 LYS A 30 55.460 18.360 6.901 1.00 0.00 H new ATOM 0 HG3 LYS A 30 54.817 19.551 8.015 1.00 0.00 H new ATOM 0 HD2 LYS A 30 53.116 18.115 6.661 1.00 0.00 H new ATOM 0 HD3 LYS A 30 52.820 19.838 6.772 1.00 0.00 H new ATOM 0 HE2 LYS A 30 53.419 20.236 4.539 1.00 0.00 H new ATOM 0 HE3 LYS A 30 54.500 18.859 4.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 52.488 18.460 3.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 52.579 17.383 4.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 51.531 18.717 4.587 1.00 0.00 H new ATOM 470 N GLU A 31 56.010 23.680 7.019 1.00 0.00 N ATOM 471 CA GLU A 31 56.459 24.654 8.000 1.00 0.00 C ATOM 472 C GLU A 31 55.296 25.076 8.900 1.00 0.00 C ATOM 473 O GLU A 31 54.166 25.216 8.435 1.00 0.00 O ATOM 474 CB GLU A 31 57.091 25.868 7.316 1.00 0.00 C ATOM 475 CG GLU A 31 58.558 25.600 6.969 1.00 0.00 C ATOM 476 CD GLU A 31 58.674 24.760 5.696 1.00 0.00 C ATOM 477 OE1 GLU A 31 58.191 23.608 5.730 1.00 0.00 O ATOM 478 OE2 GLU A 31 59.244 25.289 4.716 1.00 0.00 O ATOM 0 H GLU A 31 56.316 23.865 6.064 1.00 0.00 H new ATOM 0 HA GLU A 31 57.224 24.189 8.622 1.00 0.00 H new ATOM 0 HB2 GLU A 31 56.537 26.108 6.409 1.00 0.00 H new ATOM 0 HB3 GLU A 31 57.021 26.736 7.971 1.00 0.00 H new ATOM 0 HG2 GLU A 31 59.082 26.546 6.834 1.00 0.00 H new ATOM 0 HG3 GLU A 31 59.043 25.082 7.797 1.00 0.00 H new ATOM 485 N LYS A 32 55.614 25.266 10.172 1.00 0.00 N ATOM 486 CA LYS A 32 54.609 25.669 11.142 1.00 0.00 C ATOM 487 C LYS A 32 54.677 27.184 11.340 1.00 0.00 C ATOM 488 O LYS A 32 55.763 27.749 11.463 1.00 0.00 O ATOM 489 CB LYS A 32 54.765 24.872 12.438 1.00 0.00 C ATOM 490 CG LYS A 32 56.033 25.286 13.188 1.00 0.00 C ATOM 491 CD LYS A 32 56.863 24.063 13.581 1.00 0.00 C ATOM 492 CE LYS A 32 58.038 24.462 14.475 1.00 0.00 C ATOM 493 NZ LYS A 32 57.921 23.818 15.804 1.00 0.00 N ATOM 0 H LYS A 32 56.553 25.149 10.554 1.00 0.00 H new ATOM 0 HA LYS A 32 53.609 25.440 10.773 1.00 0.00 H new ATOM 0 HB2 LYS A 32 53.894 25.031 13.074 1.00 0.00 H new ATOM 0 HB3 LYS A 32 54.804 23.807 12.211 1.00 0.00 H new ATOM 0 HG2 LYS A 32 56.630 25.949 12.562 1.00 0.00 H new ATOM 0 HG3 LYS A 32 55.764 25.849 14.082 1.00 0.00 H new ATOM 0 HD2 LYS A 32 56.232 23.344 14.103 1.00 0.00 H new ATOM 0 HD3 LYS A 32 57.236 23.568 12.684 1.00 0.00 H new ATOM 0 HE2 LYS A 32 58.977 24.170 14.004 1.00 0.00 H new ATOM 0 HE3 LYS A 32 58.063 25.546 14.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 58.727 24.100 16.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 57.035 24.117 16.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 57.920 22.784 15.690 1.00 0.00 H new ATOM 507 N GLY A 33 53.504 27.798 11.365 1.00 0.00 N ATOM 508 CA GLY A 33 53.416 29.238 11.547 1.00 0.00 C ATOM 509 C GLY A 33 52.493 29.868 10.502 1.00 0.00 C ATOM 510 O GLY A 33 51.625 30.671 10.839 1.00 0.00 O ATOM 0 H GLY A 33 52.606 27.325 11.262 1.00 0.00 H new ATOM 0 HA2 GLY A 33 53.043 29.460 12.547 1.00 0.00 H new ATOM 0 HA3 GLY A 33 54.410 29.679 11.472 1.00 0.00 H new ATOM 514 N HIS A 34 52.713 29.478 9.254 1.00 0.00 N ATOM 515 CA HIS A 34 51.911 29.994 8.158 1.00 0.00 C ATOM 516 C HIS A 34 51.128 28.849 7.510 1.00 0.00 C ATOM 517 O HIS A 34 51.438 27.679 7.731 1.00 0.00 O ATOM 518 CB HIS A 34 52.784 30.755 7.158 1.00 0.00 C ATOM 519 CG HIS A 34 53.703 29.872 6.349 1.00 0.00 C ATOM 520 ND1 HIS A 34 55.012 29.614 6.717 1.00 0.00 N ATOM 521 CD2 HIS A 34 53.488 29.190 5.187 1.00 0.00 C ATOM 522 CE1 HIS A 34 55.551 28.812 5.811 1.00 0.00 C ATOM 523 NE2 HIS A 34 54.607 28.551 4.863 1.00 0.00 N ATOM 0 H HIS A 34 53.434 28.812 8.978 1.00 0.00 H new ATOM 0 HA HIS A 34 51.186 30.713 8.540 1.00 0.00 H new ATOM 0 HB2 HIS A 34 52.139 31.311 6.477 1.00 0.00 H new ATOM 0 HB3 HIS A 34 53.384 31.487 7.698 1.00 0.00 H new ATOM 0 HD1 HIS A 34 55.482 29.979 7.545 1.00 0.00 H new ATOM 0 HD2 HIS A 34 52.565 29.173 4.626 1.00 0.00 H new ATOM 0 HE1 HIS A 34 56.562 28.431 5.822 1.00 0.00 H new ATOM 531 N TRP A 35 50.131 29.227 6.725 1.00 0.00 N ATOM 532 CA TRP A 35 49.302 28.247 6.044 1.00 0.00 C ATOM 533 C TRP A 35 49.772 28.159 4.591 1.00 0.00 C ATOM 534 O TRP A 35 50.519 29.016 4.123 1.00 0.00 O ATOM 535 CB TRP A 35 47.819 28.598 6.173 1.00 0.00 C ATOM 536 CG TRP A 35 47.131 27.960 7.381 1.00 0.00 C ATOM 537 CD1 TRP A 35 47.536 27.962 8.657 1.00 0.00 C ATOM 538 CD2 TRP A 35 45.891 27.221 7.373 1.00 0.00 C ATOM 539 NE1 TRP A 35 46.653 27.282 9.470 1.00 0.00 N ATOM 540 CE2 TRP A 35 45.620 26.818 8.665 1.00 0.00 C ATOM 541 CE3 TRP A 35 45.027 26.906 6.310 1.00 0.00 C ATOM 542 CZ2 TRP A 35 44.485 26.075 9.013 1.00 0.00 C ATOM 543 CZ3 TRP A 35 43.898 26.163 6.675 1.00 0.00 C ATOM 544 CH2 TRP A 35 43.611 25.748 7.970 1.00 0.00 C ATOM 0 H TRP A 35 49.878 30.199 6.545 1.00 0.00 H new ATOM 0 HA TRP A 35 49.409 27.265 6.505 1.00 0.00 H new ATOM 0 HB2 TRP A 35 47.717 29.681 6.240 1.00 0.00 H new ATOM 0 HB3 TRP A 35 47.302 28.285 5.266 1.00 0.00 H new ATOM 0 HD1 TRP A 35 48.441 28.437 9.006 1.00 0.00 H new ATOM 0 HE1 TRP A 35 46.742 27.145 10.477 1.00 0.00 H new ATOM 0 HE3 TRP A 35 45.219 27.213 5.292 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 44.294 25.771 10.032 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 43.201 25.893 5.895 1.00 0.00 H new ATOM 0 HH2 TRP A 35 42.717 25.176 8.171 1.00 0.00 H new ATOM 555 N ALA A 36 49.313 27.113 3.916 1.00 0.00 N ATOM 556 CA ALA A 36 49.678 26.903 2.526 1.00 0.00 C ATOM 557 C ALA A 36 49.224 28.106 1.696 1.00 0.00 C ATOM 558 O ALA A 36 49.898 28.498 0.745 1.00 0.00 O ATOM 559 CB ALA A 36 49.066 25.589 2.031 1.00 0.00 C ATOM 0 H ALA A 36 48.693 26.404 4.307 1.00 0.00 H new ATOM 0 HA ALA A 36 50.760 26.820 2.421 1.00 0.00 H new ATOM 0 HB1 ALA A 36 49.339 25.431 0.988 1.00 0.00 H new ATOM 0 HB2 ALA A 36 49.442 24.763 2.634 1.00 0.00 H new ATOM 0 HB3 ALA A 36 47.981 25.638 2.118 1.00 0.00 H new ATOM 565 N LYS A 37 48.084 28.656 2.086 1.00 0.00 N ATOM 566 CA LYS A 37 47.532 29.807 1.389 1.00 0.00 C ATOM 567 C LYS A 37 48.426 31.023 1.637 1.00 0.00 C ATOM 568 O LYS A 37 48.229 32.077 1.032 1.00 0.00 O ATOM 569 CB LYS A 37 46.072 30.026 1.790 1.00 0.00 C ATOM 570 CG LYS A 37 45.258 28.741 1.618 1.00 0.00 C ATOM 571 CD LYS A 37 44.979 28.463 0.140 1.00 0.00 C ATOM 572 CE LYS A 37 43.877 27.415 -0.023 1.00 0.00 C ATOM 573 NZ LYS A 37 44.301 26.358 -0.969 1.00 0.00 N ATOM 0 H LYS A 37 47.527 28.327 2.875 1.00 0.00 H new ATOM 0 HA LYS A 37 47.520 29.632 0.313 1.00 0.00 H new ATOM 0 HB2 LYS A 37 46.022 30.357 2.827 1.00 0.00 H new ATOM 0 HB3 LYS A 37 45.639 30.820 1.181 1.00 0.00 H new ATOM 0 HG2 LYS A 37 45.800 27.902 2.054 1.00 0.00 H new ATOM 0 HG3 LYS A 37 44.316 28.828 2.160 1.00 0.00 H new ATOM 0 HD2 LYS A 37 44.684 29.387 -0.358 1.00 0.00 H new ATOM 0 HD3 LYS A 37 45.890 28.116 -0.347 1.00 0.00 H new ATOM 0 HE2 LYS A 37 43.643 26.972 0.945 1.00 0.00 H new ATOM 0 HE3 LYS A 37 42.966 27.891 -0.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 43.541 25.655 -1.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 44.502 26.783 -1.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 45.158 25.893 -0.608 1.00 0.00 H new ATOM 587 N ASP A 38 49.390 30.839 2.526 1.00 0.00 N ATOM 588 CA ASP A 38 50.314 31.909 2.861 1.00 0.00 C ATOM 589 C ASP A 38 51.747 31.376 2.801 1.00 0.00 C ATOM 590 O ASP A 38 52.645 31.923 3.440 1.00 0.00 O ATOM 591 CB ASP A 38 50.063 32.432 4.277 1.00 0.00 C ATOM 592 CG ASP A 38 50.063 33.956 4.413 1.00 0.00 C ATOM 593 OD1 ASP A 38 51.176 34.523 4.456 1.00 0.00 O ATOM 594 OD2 ASP A 38 48.948 34.520 4.469 1.00 0.00 O ATOM 0 H ASP A 38 49.552 29.964 3.025 1.00 0.00 H new ATOM 0 HA ASP A 38 50.165 32.719 2.147 1.00 0.00 H new ATOM 0 HB2 ASP A 38 49.102 32.051 4.624 1.00 0.00 H new ATOM 0 HB3 ASP A 38 50.826 32.023 4.940 1.00 0.00 H new ATOM 599 N CYS A 39 51.918 30.314 2.027 1.00 0.00 N ATOM 600 CA CYS A 39 53.227 29.701 1.875 1.00 0.00 C ATOM 601 C CYS A 39 54.092 30.622 1.013 1.00 0.00 C ATOM 602 O CYS A 39 53.648 31.101 -0.029 1.00 0.00 O ATOM 603 CB CYS A 39 53.126 28.293 1.284 1.00 0.00 C ATOM 604 SG CYS A 39 54.742 27.444 1.412 1.00 0.00 S ATOM 0 H CYS A 39 51.172 29.862 1.498 1.00 0.00 H new ATOM 0 HA CYS A 39 53.692 29.581 2.854 1.00 0.00 H new ATOM 0 HB2 CYS A 39 52.363 27.722 1.812 1.00 0.00 H new ATOM 0 HB3 CYS A 39 52.817 28.349 0.240 1.00 0.00 H new ATOM 0 HG CYS A 39 54.715 26.352 0.708 1.00 0.00 H new ATOM 609 N PRO A 40 55.345 30.849 1.493 1.00 0.00 N ATOM 610 CA PRO A 40 56.276 31.705 0.777 1.00 0.00 C ATOM 611 C PRO A 40 56.839 30.993 -0.454 1.00 0.00 C ATOM 612 O PRO A 40 57.660 31.554 -1.178 1.00 0.00 O ATOM 613 CB PRO A 40 57.345 32.061 1.797 1.00 0.00 C ATOM 614 CG PRO A 40 57.227 31.025 2.904 1.00 0.00 C ATOM 615 CD PRO A 40 55.905 30.299 2.723 1.00 0.00 C ATOM 0 HA PRO A 40 55.803 32.605 0.383 1.00 0.00 H new ATOM 0 HB2 PRO A 40 58.337 32.040 1.346 1.00 0.00 H new ATOM 0 HB3 PRO A 40 57.193 33.068 2.186 1.00 0.00 H new ATOM 0 HG2 PRO A 40 58.058 30.321 2.859 1.00 0.00 H new ATOM 0 HG3 PRO A 40 57.268 31.505 3.882 1.00 0.00 H new ATOM 0 HD2 PRO A 40 56.052 29.222 2.644 1.00 0.00 H new ATOM 0 HD3 PRO A 40 55.241 30.468 3.571 1.00 0.00 H new ATOM 623 N LYS A 41 56.375 29.768 -0.655 1.00 0.00 N ATOM 624 CA LYS A 41 56.822 28.974 -1.787 1.00 0.00 C ATOM 625 C LYS A 41 55.869 29.191 -2.964 1.00 0.00 C ATOM 626 O LYS A 41 56.228 28.938 -4.113 1.00 0.00 O ATOM 627 CB LYS A 41 56.977 27.507 -1.384 1.00 0.00 C ATOM 628 CG LYS A 41 58.418 27.200 -0.972 1.00 0.00 C ATOM 629 CD LYS A 41 58.469 26.568 0.421 1.00 0.00 C ATOM 630 CE LYS A 41 59.187 25.218 0.385 1.00 0.00 C ATOM 631 NZ LYS A 41 59.721 24.879 1.723 1.00 0.00 N ATOM 0 H LYS A 41 55.694 29.306 -0.053 1.00 0.00 H new ATOM 0 HA LYS A 41 57.811 29.297 -2.113 1.00 0.00 H new ATOM 0 HB2 LYS A 41 56.303 27.280 -0.558 1.00 0.00 H new ATOM 0 HB3 LYS A 41 56.689 26.865 -2.216 1.00 0.00 H new ATOM 0 HG2 LYS A 41 58.871 26.525 -1.698 1.00 0.00 H new ATOM 0 HG3 LYS A 41 59.005 28.118 -0.980 1.00 0.00 H new ATOM 0 HD2 LYS A 41 58.983 27.239 1.110 1.00 0.00 H new ATOM 0 HD3 LYS A 41 57.456 26.435 0.801 1.00 0.00 H new ATOM 0 HE2 LYS A 41 58.497 24.441 0.055 1.00 0.00 H new ATOM 0 HE3 LYS A 41 60.000 25.251 -0.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 60.754 25.004 1.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 59.294 25.505 2.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 59.491 23.890 1.948 1.00 0.00 H new ATOM 667 N PRO A 43 54.551 29.887 -5.926 1.00 0.00 N ATOM 668 CA PRO A 43 55.158 30.458 -7.117 1.00 0.00 C ATOM 669 C PRO A 43 54.150 31.311 -7.891 1.00 0.00 C ATOM 670 O PRO A 43 52.990 30.931 -8.033 1.00 0.00 O ATOM 671 CB PRO A 43 55.661 29.265 -7.913 1.00 0.00 C ATOM 672 CG PRO A 43 54.912 28.058 -7.372 1.00 0.00 C ATOM 673 CD PRO A 43 54.255 28.465 -6.063 1.00 0.00 C ATOM 0 HA PRO A 43 55.977 31.140 -6.886 1.00 0.00 H new ATOM 0 HB2 PRO A 43 55.471 29.398 -8.978 1.00 0.00 H new ATOM 0 HB3 PRO A 43 56.738 29.142 -7.794 1.00 0.00 H new ATOM 0 HG2 PRO A 43 54.161 27.722 -8.088 1.00 0.00 H new ATOM 0 HG3 PRO A 43 55.596 27.224 -7.213 1.00 0.00 H new ATOM 0 HD2 PRO A 43 53.180 28.285 -6.087 1.00 0.00 H new ATOM 0 HD3 PRO A 43 54.655 27.895 -5.225 1.00 0.00 H new ATOM 681 N ARG A 44 54.631 32.449 -8.371 1.00 0.00 N ATOM 682 CA ARG A 44 53.788 33.359 -9.127 1.00 0.00 C ATOM 683 C ARG A 44 54.562 33.941 -10.311 1.00 0.00 C ATOM 684 O ARG A 44 55.764 34.180 -10.213 1.00 0.00 O ATOM 685 CB ARG A 44 53.283 34.502 -8.245 1.00 0.00 C ATOM 686 CG ARG A 44 51.911 34.174 -7.654 1.00 0.00 C ATOM 687 CD ARG A 44 51.337 35.375 -6.899 1.00 0.00 C ATOM 688 NE ARG A 44 51.063 35.006 -5.493 1.00 0.00 N ATOM 689 CZ ARG A 44 50.995 35.886 -4.484 1.00 0.00 C ATOM 690 NH1 ARG A 44 51.180 37.191 -4.720 1.00 0.00 N ATOM 691 NH2 ARG A 44 50.741 35.459 -3.239 1.00 0.00 N ATOM 0 H ARG A 44 55.595 32.761 -8.251 1.00 0.00 H new ATOM 0 HA ARG A 44 52.932 32.792 -9.493 1.00 0.00 H new ATOM 0 HB2 ARG A 44 53.995 34.687 -7.440 1.00 0.00 H new ATOM 0 HB3 ARG A 44 53.220 35.418 -8.832 1.00 0.00 H new ATOM 0 HG2 ARG A 44 51.228 33.881 -8.452 1.00 0.00 H new ATOM 0 HG3 ARG A 44 51.996 33.323 -6.979 1.00 0.00 H new ATOM 0 HD2 ARG A 44 52.040 36.207 -6.935 1.00 0.00 H new ATOM 0 HD3 ARG A 44 50.419 35.713 -7.380 1.00 0.00 H new ATOM 0 HE ARG A 44 50.917 34.020 -5.278 1.00 0.00 H new ATOM 0 HH11 ARG A 44 51.373 37.516 -5.668 1.00 0.00 H new ATOM 0 HH12 ARG A 44 51.128 37.860 -3.952 1.00 0.00 H new ATOM 0 HH21 ARG A 44 50.600 34.465 -3.060 1.00 0.00 H new ATOM 0 HH22 ARG A 44 50.689 36.128 -2.471 1.00 0.00 H new ATOM 705 N GLY A 45 53.841 34.150 -11.403 1.00 0.00 N ATOM 706 CA GLY A 45 54.445 34.699 -12.604 1.00 0.00 C ATOM 707 C GLY A 45 53.597 35.839 -13.174 1.00 0.00 C ATOM 708 O GLY A 45 52.571 36.201 -12.599 1.00 0.00 O ATOM 0 H GLY A 45 52.844 33.949 -11.481 1.00 0.00 H new ATOM 0 HA2 GLY A 45 55.446 35.065 -12.377 1.00 0.00 H new ATOM 0 HA3 GLY A 45 54.554 33.914 -13.352 1.00 0.00 H new ATOM 712 N PRO A 46 54.068 36.386 -14.325 1.00 0.00 N ATOM 713 CA PRO A 46 55.291 35.898 -14.940 1.00 0.00 C ATOM 714 C PRO A 46 56.522 36.377 -14.169 1.00 0.00 C ATOM 715 O PRO A 46 56.577 37.526 -13.731 1.00 0.00 O ATOM 716 CB PRO A 46 55.247 36.417 -16.369 1.00 0.00 C ATOM 717 CG PRO A 46 54.240 37.556 -16.368 1.00 0.00 C ATOM 718 CD PRO A 46 53.452 37.481 -15.070 1.00 0.00 C ATOM 0 HA PRO A 46 55.363 34.810 -14.927 1.00 0.00 H new ATOM 0 HB2 PRO A 46 56.229 36.765 -16.689 1.00 0.00 H new ATOM 0 HB3 PRO A 46 54.946 35.630 -17.061 1.00 0.00 H new ATOM 0 HG2 PRO A 46 54.750 38.516 -16.450 1.00 0.00 H new ATOM 0 HG3 PRO A 46 53.572 37.475 -17.225 1.00 0.00 H new ATOM 0 HD2 PRO A 46 53.510 38.418 -14.517 1.00 0.00 H new ATOM 0 HD3 PRO A 46 52.396 37.287 -15.258 1.00 0.00 H new ATOM 726 N ARG A 47 57.479 35.473 -14.026 1.00 0.00 N ATOM 727 CA ARG A 47 58.707 35.788 -13.314 1.00 0.00 C ATOM 728 C ARG A 47 59.861 34.935 -13.842 1.00 0.00 C ATOM 729 O ARG A 47 59.945 33.745 -13.543 1.00 0.00 O ATOM 730 CB ARG A 47 58.550 35.547 -11.811 1.00 0.00 C ATOM 731 CG ARG A 47 59.321 36.594 -11.004 1.00 0.00 C ATOM 732 CD ARG A 47 59.057 36.435 -9.506 1.00 0.00 C ATOM 733 NE ARG A 47 57.725 36.984 -9.166 1.00 0.00 N ATOM 734 CZ ARG A 47 57.150 36.868 -7.961 1.00 0.00 C ATOM 735 NH1 ARG A 47 57.785 36.220 -6.975 1.00 0.00 N ATOM 736 NH2 ARG A 47 55.938 37.397 -7.744 1.00 0.00 N ATOM 0 H ARG A 47 57.430 34.522 -14.391 1.00 0.00 H new ATOM 0 HA ARG A 47 58.925 36.843 -13.481 1.00 0.00 H new ATOM 0 HB2 ARG A 47 57.494 35.581 -11.542 1.00 0.00 H new ATOM 0 HB3 ARG A 47 58.912 34.550 -11.559 1.00 0.00 H new ATOM 0 HG2 ARG A 47 60.389 36.496 -11.201 1.00 0.00 H new ATOM 0 HG3 ARG A 47 59.028 37.594 -11.324 1.00 0.00 H new ATOM 0 HD2 ARG A 47 59.107 35.382 -9.229 1.00 0.00 H new ATOM 0 HD3 ARG A 47 59.829 36.951 -8.935 1.00 0.00 H new ATOM 0 HE ARG A 47 57.213 37.482 -9.894 1.00 0.00 H new ATOM 0 HH11 ARG A 47 58.706 35.815 -7.141 1.00 0.00 H new ATOM 0 HH12 ARG A 47 57.347 36.132 -6.058 1.00 0.00 H new ATOM 0 HH21 ARG A 47 55.454 37.888 -8.496 1.00 0.00 H new ATOM 0 HH22 ARG A 47 55.500 37.309 -6.827 1.00 0.00 H new ATOM 750 N GLY A 48 60.723 35.576 -14.618 1.00 0.00 N ATOM 751 CA GLY A 48 61.869 34.891 -15.191 1.00 0.00 C ATOM 752 C GLY A 48 63.045 35.851 -15.378 1.00 0.00 C ATOM 753 O GLY A 48 62.918 36.867 -16.060 1.00 0.00 O ATOM 0 H GLY A 48 60.650 36.563 -14.863 1.00 0.00 H new ATOM 0 HA2 GLY A 48 62.167 34.068 -14.542 1.00 0.00 H new ATOM 0 HA3 GLY A 48 61.594 34.456 -16.152 1.00 0.00 H new ATOM 757 N PRO A 49 64.191 35.485 -14.746 1.00 0.00 N ATOM 758 CA PRO A 49 65.389 36.303 -14.837 1.00 0.00 C ATOM 759 C PRO A 49 66.055 36.151 -16.205 1.00 0.00 C ATOM 760 O PRO A 49 65.754 35.216 -16.946 1.00 0.00 O ATOM 761 CB PRO A 49 66.273 35.835 -13.691 1.00 0.00 C ATOM 762 CG PRO A 49 65.745 34.468 -13.290 1.00 0.00 C ATOM 763 CD PRO A 49 64.378 34.288 -13.930 1.00 0.00 C ATOM 0 HA PRO A 49 65.177 37.369 -14.751 1.00 0.00 H new ATOM 0 HB2 PRO A 49 67.316 35.775 -14.002 1.00 0.00 H new ATOM 0 HB3 PRO A 49 66.229 36.532 -12.854 1.00 0.00 H new ATOM 0 HG2 PRO A 49 66.427 33.684 -13.620 1.00 0.00 H new ATOM 0 HG3 PRO A 49 65.671 34.391 -12.205 1.00 0.00 H new ATOM 0 HD2 PRO A 49 64.341 33.384 -14.538 1.00 0.00 H new ATOM 0 HD3 PRO A 49 63.596 34.197 -13.176 1.00 0.00 H new ATOM 771 N ARG A 50 66.947 37.084 -16.502 1.00 0.00 N ATOM 772 CA ARG A 50 67.658 37.065 -17.769 1.00 0.00 C ATOM 773 C ARG A 50 69.054 37.670 -17.603 1.00 0.00 C ATOM 774 O ARG A 50 69.190 38.846 -17.272 1.00 0.00 O ATOM 775 CB ARG A 50 66.895 37.848 -18.839 1.00 0.00 C ATOM 776 CG ARG A 50 67.026 37.174 -20.207 1.00 0.00 C ATOM 777 CD ARG A 50 65.650 36.939 -20.835 1.00 0.00 C ATOM 778 NE ARG A 50 65.784 36.093 -22.042 1.00 0.00 N ATOM 779 CZ ARG A 50 64.768 35.789 -22.863 1.00 0.00 C ATOM 780 NH1 ARG A 50 63.540 36.262 -22.612 1.00 0.00 N ATOM 781 NH2 ARG A 50 64.982 35.014 -23.934 1.00 0.00 N ATOM 0 H ARG A 50 67.194 37.859 -15.886 1.00 0.00 H new ATOM 0 HA ARG A 50 67.744 36.026 -18.086 1.00 0.00 H new ATOM 0 HB2 ARG A 50 65.843 37.918 -18.563 1.00 0.00 H new ATOM 0 HB3 ARG A 50 67.279 38.867 -18.893 1.00 0.00 H new ATOM 0 HG2 ARG A 50 67.630 37.797 -20.867 1.00 0.00 H new ATOM 0 HG3 ARG A 50 67.548 36.223 -20.100 1.00 0.00 H new ATOM 0 HD2 ARG A 50 64.989 36.457 -20.114 1.00 0.00 H new ATOM 0 HD3 ARG A 50 65.193 37.893 -21.098 1.00 0.00 H new ATOM 0 HE ARG A 50 66.706 35.718 -22.263 1.00 0.00 H new ATOM 0 HH11 ARG A 50 63.378 36.853 -21.797 1.00 0.00 H new ATOM 0 HH12 ARG A 50 62.767 36.031 -23.236 1.00 0.00 H new ATOM 0 HH21 ARG A 50 65.917 34.655 -24.125 1.00 0.00 H new ATOM 0 HH22 ARG A 50 64.210 34.783 -24.559 1.00 0.00 H new ATOM 795 N PRO A 51 70.084 36.814 -17.847 1.00 0.00 N ATOM 796 CA PRO A 51 71.464 37.251 -17.728 1.00 0.00 C ATOM 797 C PRO A 51 71.866 38.127 -18.917 1.00 0.00 C ATOM 798 O PRO A 51 71.058 38.376 -19.810 1.00 0.00 O ATOM 799 CB PRO A 51 72.275 35.970 -17.634 1.00 0.00 C ATOM 800 CG PRO A 51 71.376 34.867 -18.168 1.00 0.00 C ATOM 801 CD PRO A 51 69.960 35.414 -18.240 1.00 0.00 C ATOM 0 HA PRO A 51 71.633 37.879 -16.853 1.00 0.00 H new ATOM 0 HB2 PRO A 51 73.192 36.044 -18.219 1.00 0.00 H new ATOM 0 HB3 PRO A 51 72.570 35.769 -16.604 1.00 0.00 H new ATOM 0 HG2 PRO A 51 71.711 34.545 -19.154 1.00 0.00 H new ATOM 0 HG3 PRO A 51 71.415 33.994 -17.517 1.00 0.00 H new ATOM 0 HD2 PRO A 51 69.550 35.320 -19.245 1.00 0.00 H new ATOM 0 HD3 PRO A 51 69.292 34.872 -17.571 1.00 0.00 H new ATOM 809 N GLN A 52 73.113 38.572 -18.888 1.00 0.00 N ATOM 810 CA GLN A 52 73.632 39.415 -19.951 1.00 0.00 C ATOM 811 C GLN A 52 74.666 38.650 -20.780 1.00 0.00 C ATOM 812 O GLN A 52 74.474 38.437 -21.976 1.00 0.00 O ATOM 813 CB GLN A 52 74.228 40.705 -19.386 1.00 0.00 C ATOM 814 CG GLN A 52 74.304 41.792 -20.461 1.00 0.00 C ATOM 815 CD GLN A 52 74.135 43.183 -19.847 1.00 0.00 C ATOM 816 OE1 GLN A 52 75.042 43.743 -19.253 1.00 0.00 O ATOM 817 NE2 GLN A 52 72.926 43.708 -20.023 1.00 0.00 N ATOM 0 H GLN A 52 73.780 38.364 -18.144 1.00 0.00 H new ATOM 0 HA GLN A 52 72.805 39.692 -20.605 1.00 0.00 H new ATOM 0 HB2 GLN A 52 73.620 41.056 -18.552 1.00 0.00 H new ATOM 0 HB3 GLN A 52 75.225 40.507 -18.993 1.00 0.00 H new ATOM 0 HG2 GLN A 52 75.262 41.732 -20.977 1.00 0.00 H new ATOM 0 HG3 GLN A 52 73.529 41.624 -21.209 1.00 0.00 H new ATOM 0 HE21 GLN A 52 72.212 43.185 -20.530 1.00 0.00 H new ATOM 0 HE22 GLN A 52 72.713 44.633 -19.651 1.00 0.00 H new ATOM 826 N THR A 53 75.739 38.255 -20.110 1.00 0.00 N ATOM 827 CA THR A 53 76.803 37.518 -20.769 1.00 0.00 C ATOM 828 C THR A 53 77.385 38.337 -21.923 1.00 0.00 C ATOM 829 O THR A 53 76.721 39.227 -22.454 1.00 0.00 O ATOM 830 CB THR A 53 76.239 36.166 -21.209 1.00 0.00 C ATOM 831 OG1 THR A 53 76.051 35.455 -19.988 1.00 0.00 O ATOM 832 CG2 THR A 53 77.263 35.325 -21.976 1.00 0.00 C ATOM 0 H THR A 53 75.894 38.432 -19.117 1.00 0.00 H new ATOM 0 HA THR A 53 77.636 37.335 -20.090 1.00 0.00 H new ATOM 0 HB THR A 53 75.360 36.325 -21.833 1.00 0.00 H new ATOM 0 HG1 THR A 53 75.686 34.566 -20.180 1.00 0.00 H new ATOM 0 HG21 THR A 53 76.811 34.376 -22.265 1.00 0.00 H new ATOM 0 HG22 THR A 53 77.580 35.863 -22.870 1.00 0.00 H new ATOM 0 HG23 THR A 53 78.128 35.136 -21.340 1.00 0.00 H new ATOM 840 N SER A 54 78.619 38.009 -22.277 1.00 0.00 N ATOM 841 CA SER A 54 79.297 38.704 -23.358 1.00 0.00 C ATOM 842 C SER A 54 80.232 37.741 -24.093 1.00 0.00 C ATOM 843 O SER A 54 80.546 36.666 -23.585 1.00 0.00 O ATOM 844 CB SER A 54 80.081 39.908 -22.832 1.00 0.00 C ATOM 845 OG SER A 54 81.251 39.515 -22.121 1.00 0.00 O ATOM 0 H SER A 54 79.167 37.271 -21.834 1.00 0.00 H new ATOM 0 HA SER A 54 78.544 39.072 -24.055 1.00 0.00 H new ATOM 0 HB2 SER A 54 80.363 40.550 -23.667 1.00 0.00 H new ATOM 0 HB3 SER A 54 79.441 40.499 -22.177 1.00 0.00 H new ATOM 0 HG SER A 54 81.724 40.312 -21.803 1.00 0.00 H new