USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 300 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 CYS SG : rot 147:sc= -2.2! USER MOD Set 1.2: A 29 CYS SG : rot -47:sc= -8.34! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -3.02 K(o=-14,f=-14) USER MOD Set 1.4: A 39 CYS SG : rot 91:sc= -0.864 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 12 GLN : amide:sc=-0.00209 X(o=-0.0021,f=-0.024) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.24) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 53 THR OG1 : rot 30:sc= 0.202 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 8 40.772 11.444 -16.245 1.00 0.00 N ATOM 93 CA LYS A 8 39.521 10.716 -16.113 1.00 0.00 C ATOM 94 C LYS A 8 39.717 9.545 -15.148 1.00 0.00 C ATOM 95 O LYS A 8 40.593 8.706 -15.354 1.00 0.00 O ATOM 96 CB LYS A 8 38.996 10.299 -17.489 1.00 0.00 C ATOM 97 CG LYS A 8 37.560 9.780 -17.393 1.00 0.00 C ATOM 98 CD LYS A 8 37.503 8.274 -17.657 1.00 0.00 C ATOM 99 CE LYS A 8 36.067 7.756 -17.570 1.00 0.00 C ATOM 100 NZ LYS A 8 35.800 6.783 -18.652 1.00 0.00 N ATOM 0 HA LYS A 8 38.750 11.357 -15.685 1.00 0.00 H new ATOM 0 HB2 LYS A 8 39.035 11.149 -18.170 1.00 0.00 H new ATOM 0 HB3 LYS A 8 39.639 9.525 -17.908 1.00 0.00 H new ATOM 0 HG2 LYS A 8 37.157 9.995 -16.403 1.00 0.00 H new ATOM 0 HG3 LYS A 8 36.931 10.303 -18.113 1.00 0.00 H new ATOM 0 HD2 LYS A 8 37.912 8.059 -18.644 1.00 0.00 H new ATOM 0 HD3 LYS A 8 38.127 7.750 -16.933 1.00 0.00 H new ATOM 0 HE2 LYS A 8 35.902 7.285 -16.601 1.00 0.00 H new ATOM 0 HE3 LYS A 8 35.369 8.590 -17.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 34.820 6.441 -18.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 35.937 7.243 -19.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 36.454 5.979 -18.565 1.00 0.00 H new ATOM 114 N GLN A 9 38.886 9.525 -14.117 1.00 0.00 N ATOM 115 CA GLN A 9 38.956 8.470 -13.120 1.00 0.00 C ATOM 116 C GLN A 9 40.182 8.666 -12.226 1.00 0.00 C ATOM 117 O GLN A 9 41.285 8.251 -12.579 1.00 0.00 O ATOM 118 CB GLN A 9 38.974 7.090 -13.781 1.00 0.00 C ATOM 119 CG GLN A 9 37.910 6.176 -13.171 1.00 0.00 C ATOM 120 CD GLN A 9 38.518 5.260 -12.106 1.00 0.00 C ATOM 121 OE1 GLN A 9 39.360 5.658 -11.317 1.00 0.00 O ATOM 122 NE2 GLN A 9 38.046 4.018 -12.128 1.00 0.00 N ATOM 0 H GLN A 9 38.161 10.222 -13.950 1.00 0.00 H new ATOM 0 HA GLN A 9 38.063 8.526 -12.497 1.00 0.00 H new ATOM 0 HB2 GLN A 9 38.799 7.193 -14.852 1.00 0.00 H new ATOM 0 HB3 GLN A 9 39.959 6.638 -13.661 1.00 0.00 H new ATOM 0 HG2 GLN A 9 37.118 6.780 -12.727 1.00 0.00 H new ATOM 0 HG3 GLN A 9 37.451 5.573 -13.955 1.00 0.00 H new ATOM 0 HE21 GLN A 9 37.341 3.752 -12.816 1.00 0.00 H new ATOM 0 HE22 GLN A 9 38.388 3.330 -11.457 1.00 0.00 H new ATOM 131 N ASP A 10 39.949 9.298 -11.084 1.00 0.00 N ATOM 132 CA ASP A 10 41.021 9.554 -10.138 1.00 0.00 C ATOM 133 C ASP A 10 40.446 10.242 -8.897 1.00 0.00 C ATOM 134 O ASP A 10 39.628 11.152 -9.013 1.00 0.00 O ATOM 135 CB ASP A 10 42.081 10.476 -10.742 1.00 0.00 C ATOM 136 CG ASP A 10 43.216 10.865 -9.793 1.00 0.00 C ATOM 137 OD1 ASP A 10 43.986 9.953 -9.424 1.00 0.00 O ATOM 138 OD2 ASP A 10 43.288 12.067 -9.457 1.00 0.00 O ATOM 0 H ASP A 10 39.033 9.640 -10.793 1.00 0.00 H new ATOM 0 HA ASP A 10 41.479 8.599 -9.881 1.00 0.00 H new ATOM 0 HB2 ASP A 10 42.510 9.987 -11.617 1.00 0.00 H new ATOM 0 HB3 ASP A 10 41.593 11.385 -11.093 1.00 0.00 H new ATOM 143 N ARG A 11 40.898 9.780 -7.741 1.00 0.00 N ATOM 144 CA ARG A 11 40.440 10.340 -6.482 1.00 0.00 C ATOM 145 C ARG A 11 41.367 9.912 -5.342 1.00 0.00 C ATOM 146 O ARG A 11 42.092 8.926 -5.463 1.00 0.00 O ATOM 147 CB ARG A 11 39.013 9.889 -6.165 1.00 0.00 C ATOM 148 CG ARG A 11 37.993 10.680 -6.987 1.00 0.00 C ATOM 149 CD ARG A 11 36.652 10.772 -6.256 1.00 0.00 C ATOM 150 NE ARG A 11 35.918 11.980 -6.693 1.00 0.00 N ATOM 151 CZ ARG A 11 34.990 12.604 -5.956 1.00 0.00 C ATOM 152 NH1 ARG A 11 34.677 12.138 -4.738 1.00 0.00 N ATOM 153 NH2 ARG A 11 34.376 13.694 -6.433 1.00 0.00 N ATOM 0 H ARG A 11 41.577 9.024 -7.650 1.00 0.00 H new ATOM 0 HA ARG A 11 40.453 11.426 -6.578 1.00 0.00 H new ATOM 0 HB2 ARG A 11 38.909 8.825 -6.376 1.00 0.00 H new ATOM 0 HB3 ARG A 11 38.813 10.024 -5.102 1.00 0.00 H new ATOM 0 HG2 ARG A 11 38.375 11.682 -7.180 1.00 0.00 H new ATOM 0 HG3 ARG A 11 37.851 10.201 -7.956 1.00 0.00 H new ATOM 0 HD2 ARG A 11 36.057 9.882 -6.458 1.00 0.00 H new ATOM 0 HD3 ARG A 11 36.817 10.807 -5.179 1.00 0.00 H new ATOM 0 HE ARG A 11 36.132 12.362 -7.614 1.00 0.00 H new ATOM 0 HH11 ARG A 11 35.146 11.309 -4.373 1.00 0.00 H new ATOM 0 HH12 ARG A 11 33.970 12.613 -4.176 1.00 0.00 H new ATOM 0 HH21 ARG A 11 34.615 14.050 -7.359 1.00 0.00 H new ATOM 0 HH22 ARG A 11 33.669 14.168 -5.871 1.00 0.00 H new ATOM 167 N GLN A 12 41.314 10.676 -4.260 1.00 0.00 N ATOM 168 CA GLN A 12 42.140 10.388 -3.099 1.00 0.00 C ATOM 169 C GLN A 12 41.617 11.143 -1.876 1.00 0.00 C ATOM 170 O GLN A 12 41.169 12.283 -1.991 1.00 0.00 O ATOM 171 CB GLN A 12 43.606 10.731 -3.372 1.00 0.00 C ATOM 172 CG GLN A 12 43.782 12.232 -3.611 1.00 0.00 C ATOM 173 CD GLN A 12 45.241 12.568 -3.930 1.00 0.00 C ATOM 174 OE1 GLN A 12 45.861 11.988 -4.806 1.00 0.00 O ATOM 175 NE2 GLN A 12 45.751 13.534 -3.173 1.00 0.00 N ATOM 0 H GLN A 12 40.712 11.494 -4.163 1.00 0.00 H new ATOM 0 HA GLN A 12 42.084 9.319 -2.892 1.00 0.00 H new ATOM 0 HB2 GLN A 12 44.220 10.419 -2.527 1.00 0.00 H new ATOM 0 HB3 GLN A 12 43.957 10.177 -4.242 1.00 0.00 H new ATOM 0 HG2 GLN A 12 43.143 12.550 -4.435 1.00 0.00 H new ATOM 0 HG3 GLN A 12 43.462 12.785 -2.728 1.00 0.00 H new ATOM 0 HE21 GLN A 12 45.176 13.978 -2.457 1.00 0.00 H new ATOM 0 HE22 GLN A 12 46.717 13.831 -3.308 1.00 0.00 H new ATOM 184 N GLY A 13 41.693 10.478 -0.733 1.00 0.00 N ATOM 185 CA GLY A 13 41.233 11.073 0.511 1.00 0.00 C ATOM 186 C GLY A 13 42.414 11.456 1.405 1.00 0.00 C ATOM 187 O GLY A 13 43.541 11.588 0.928 1.00 0.00 O ATOM 0 H GLY A 13 42.066 9.533 -0.642 1.00 0.00 H new ATOM 0 HA2 GLY A 13 40.634 11.958 0.295 1.00 0.00 H new ATOM 0 HA3 GLY A 13 40.587 10.370 1.037 1.00 0.00 H new ATOM 191 N GLY A 14 42.116 11.626 2.684 1.00 0.00 N ATOM 192 CA GLY A 14 43.139 11.991 3.649 1.00 0.00 C ATOM 193 C GLY A 14 44.004 10.784 4.016 1.00 0.00 C ATOM 194 O GLY A 14 43.527 9.845 4.651 1.00 0.00 O ATOM 0 H GLY A 14 41.180 11.518 3.075 1.00 0.00 H new ATOM 0 HA2 GLY A 14 43.767 12.781 3.237 1.00 0.00 H new ATOM 0 HA3 GLY A 14 42.670 12.393 4.547 1.00 0.00 H new ATOM 198 N GLU A 15 45.261 10.848 3.602 1.00 0.00 N ATOM 199 CA GLU A 15 46.196 9.771 3.878 1.00 0.00 C ATOM 200 C GLU A 15 47.620 10.200 3.520 1.00 0.00 C ATOM 201 O GLU A 15 47.840 10.836 2.491 1.00 0.00 O ATOM 202 CB GLU A 15 45.802 8.495 3.131 1.00 0.00 C ATOM 203 CG GLU A 15 45.466 7.368 4.109 1.00 0.00 C ATOM 204 CD GLU A 15 46.739 6.674 4.602 1.00 0.00 C ATOM 205 OE1 GLU A 15 47.613 6.418 3.747 1.00 0.00 O ATOM 206 OE2 GLU A 15 46.806 6.416 5.823 1.00 0.00 O ATOM 0 H GLU A 15 45.654 11.630 3.077 1.00 0.00 H new ATOM 0 HA GLU A 15 46.161 9.551 4.945 1.00 0.00 H new ATOM 0 HB2 GLU A 15 44.942 8.695 2.492 1.00 0.00 H new ATOM 0 HB3 GLU A 15 46.619 8.184 2.479 1.00 0.00 H new ATOM 0 HG2 GLU A 15 44.914 7.771 4.958 1.00 0.00 H new ATOM 0 HG3 GLU A 15 44.816 6.641 3.623 1.00 0.00 H new ATOM 332 N ASP A 22 49.094 20.030 11.204 1.00 0.00 N ATOM 333 CA ASP A 22 48.599 20.759 12.358 1.00 0.00 C ATOM 334 C ASP A 22 47.778 21.960 11.884 1.00 0.00 C ATOM 335 O ASP A 22 48.025 22.498 10.805 1.00 0.00 O ATOM 336 CB ASP A 22 49.753 21.284 13.214 1.00 0.00 C ATOM 337 CG ASP A 22 49.523 21.211 14.725 1.00 0.00 C ATOM 338 OD1 ASP A 22 48.561 20.515 15.120 1.00 0.00 O ATOM 339 OD2 ASP A 22 50.312 21.853 15.451 1.00 0.00 O ATOM 0 HA ASP A 22 47.990 20.077 12.952 1.00 0.00 H new ATOM 0 HB2 ASP A 22 50.652 20.718 12.971 1.00 0.00 H new ATOM 0 HB3 ASP A 22 49.945 22.321 12.941 1.00 0.00 H new ATOM 344 N ARG A 23 46.818 22.345 12.712 1.00 0.00 N ATOM 345 CA ARG A 23 45.960 23.472 12.390 1.00 0.00 C ATOM 346 C ARG A 23 46.787 24.753 12.271 1.00 0.00 C ATOM 347 O ARG A 23 46.295 25.771 11.787 1.00 0.00 O ATOM 348 CB ARG A 23 44.882 23.667 13.461 1.00 0.00 C ATOM 349 CG ARG A 23 43.732 24.524 12.929 1.00 0.00 C ATOM 350 CD ARG A 23 43.016 23.825 11.771 1.00 0.00 C ATOM 351 NE ARG A 23 41.573 23.697 12.072 1.00 0.00 N ATOM 352 CZ ARG A 23 40.608 23.718 11.144 1.00 0.00 C ATOM 353 NH1 ARG A 23 40.924 23.864 9.850 1.00 0.00 N ATOM 354 NH2 ARG A 23 39.323 23.594 11.509 1.00 0.00 N ATOM 0 H ARG A 23 46.616 21.896 13.605 1.00 0.00 H new ATOM 0 HA ARG A 23 45.476 23.258 11.437 1.00 0.00 H new ATOM 0 HB2 ARG A 23 44.501 22.697 13.779 1.00 0.00 H new ATOM 0 HB3 ARG A 23 45.318 24.142 14.340 1.00 0.00 H new ATOM 0 HG2 ARG A 23 43.022 24.725 13.732 1.00 0.00 H new ATOM 0 HG3 ARG A 23 44.116 25.488 12.595 1.00 0.00 H new ATOM 0 HD2 ARG A 23 43.155 24.393 10.851 1.00 0.00 H new ATOM 0 HD3 ARG A 23 43.450 22.839 11.606 1.00 0.00 H new ATOM 0 HE ARG A 23 41.296 23.586 13.047 1.00 0.00 H new ATOM 0 HH11 ARG A 23 41.900 23.959 9.571 1.00 0.00 H new ATOM 0 HH12 ARG A 23 40.188 23.880 9.144 1.00 0.00 H new ATOM 0 HH21 ARG A 23 39.081 23.484 12.494 1.00 0.00 H new ATOM 0 HH22 ARG A 23 38.588 23.610 10.802 1.00 0.00 H new ATOM 368 N ASP A 24 48.031 24.660 12.719 1.00 0.00 N ATOM 369 CA ASP A 24 48.932 25.799 12.669 1.00 0.00 C ATOM 370 C ASP A 24 50.170 25.428 11.850 1.00 0.00 C ATOM 371 O ASP A 24 51.258 25.948 12.093 1.00 0.00 O ATOM 372 CB ASP A 24 49.394 26.198 14.072 1.00 0.00 C ATOM 373 CG ASP A 24 49.019 27.619 14.497 1.00 0.00 C ATOM 374 OD1 ASP A 24 47.806 27.918 14.466 1.00 0.00 O ATOM 375 OD2 ASP A 24 49.953 28.373 14.843 1.00 0.00 O ATOM 0 H ASP A 24 48.436 23.813 13.118 1.00 0.00 H new ATOM 0 HA ASP A 24 48.397 26.633 12.216 1.00 0.00 H new ATOM 0 HB2 ASP A 24 48.971 25.496 14.791 1.00 0.00 H new ATOM 0 HB3 ASP A 24 50.478 26.093 14.125 1.00 0.00 H new ATOM 380 N GLN A 25 49.963 24.531 10.898 1.00 0.00 N ATOM 381 CA GLN A 25 51.049 24.085 10.042 1.00 0.00 C ATOM 382 C GLN A 25 50.776 24.478 8.589 1.00 0.00 C ATOM 383 O GLN A 25 49.724 25.035 8.280 1.00 0.00 O ATOM 384 CB GLN A 25 51.265 22.575 10.171 1.00 0.00 C ATOM 385 CG GLN A 25 52.360 22.262 11.192 1.00 0.00 C ATOM 386 CD GLN A 25 53.039 20.928 10.876 1.00 0.00 C ATOM 387 OE1 GLN A 25 52.446 20.014 10.328 1.00 0.00 O ATOM 388 NE2 GLN A 25 54.314 20.869 11.250 1.00 0.00 N ATOM 0 H GLN A 25 49.060 24.101 10.700 1.00 0.00 H new ATOM 0 HA GLN A 25 51.966 24.579 10.365 1.00 0.00 H new ATOM 0 HB2 GLN A 25 50.334 22.096 10.473 1.00 0.00 H new ATOM 0 HB3 GLN A 25 51.538 22.159 9.201 1.00 0.00 H new ATOM 0 HG2 GLN A 25 53.102 23.061 11.192 1.00 0.00 H new ATOM 0 HG3 GLN A 25 51.930 22.227 12.193 1.00 0.00 H new ATOM 0 HE21 GLN A 25 54.750 21.671 11.705 1.00 0.00 H new ATOM 0 HE22 GLN A 25 54.856 20.021 11.082 1.00 0.00 H new ATOM 397 N CYS A 26 51.742 24.171 7.734 1.00 0.00 N ATOM 398 CA CYS A 26 51.618 24.485 6.321 1.00 0.00 C ATOM 399 C CYS A 26 51.318 23.188 5.566 1.00 0.00 C ATOM 400 O CYS A 26 51.974 22.171 5.785 1.00 0.00 O ATOM 401 CB CYS A 26 52.870 25.182 5.785 1.00 0.00 C ATOM 402 SG CYS A 26 52.582 25.755 4.071 1.00 0.00 S ATOM 0 H CYS A 26 52.613 23.708 7.993 1.00 0.00 H new ATOM 0 HA CYS A 26 50.799 25.189 6.172 1.00 0.00 H new ATOM 0 HB2 CYS A 26 53.126 26.029 6.422 1.00 0.00 H new ATOM 0 HB3 CYS A 26 53.717 24.496 5.811 1.00 0.00 H new ATOM 0 HG CYS A 26 53.249 26.851 3.862 1.00 0.00 H new ATOM 407 N ALA A 27 50.326 23.266 4.690 1.00 0.00 N ATOM 408 CA ALA A 27 49.933 22.113 3.901 1.00 0.00 C ATOM 409 C ALA A 27 50.692 22.124 2.573 1.00 0.00 C ATOM 410 O ALA A 27 50.272 21.490 1.606 1.00 0.00 O ATOM 411 CB ALA A 27 48.415 22.123 3.704 1.00 0.00 C ATOM 0 H ALA A 27 49.783 24.111 4.510 1.00 0.00 H new ATOM 0 HA ALA A 27 50.190 21.189 4.419 1.00 0.00 H new ATOM 0 HB1 ALA A 27 48.119 21.257 3.111 1.00 0.00 H new ATOM 0 HB2 ALA A 27 47.922 22.084 4.675 1.00 0.00 H new ATOM 0 HB3 ALA A 27 48.121 23.035 3.185 1.00 0.00 H new ATOM 417 N TYR A 28 51.799 22.853 2.567 1.00 0.00 N ATOM 418 CA TYR A 28 52.622 22.956 1.374 1.00 0.00 C ATOM 419 C TYR A 28 54.065 22.543 1.667 1.00 0.00 C ATOM 420 O TYR A 28 54.563 21.571 1.100 1.00 0.00 O ATOM 421 CB TYR A 28 52.598 24.431 0.972 1.00 0.00 C ATOM 422 CG TYR A 28 53.233 24.715 -0.392 1.00 0.00 C ATOM 423 CD1 TYR A 28 54.568 24.437 -0.601 1.00 0.00 C ATOM 424 CD2 TYR A 28 52.470 25.249 -1.411 1.00 0.00 C ATOM 425 CE1 TYR A 28 55.166 24.704 -1.884 1.00 0.00 C ATOM 426 CE2 TYR A 28 53.068 25.516 -2.694 1.00 0.00 C ATOM 427 CZ TYR A 28 54.386 25.230 -2.866 1.00 0.00 C ATOM 428 OH TYR A 28 54.951 25.481 -4.078 1.00 0.00 O ATOM 0 H TYR A 28 52.145 23.378 3.370 1.00 0.00 H new ATOM 0 HA TYR A 28 52.243 22.302 0.588 1.00 0.00 H new ATOM 0 HB2 TYR A 28 51.564 24.777 0.959 1.00 0.00 H new ATOM 0 HB3 TYR A 28 53.119 25.013 1.732 1.00 0.00 H new ATOM 0 HD1 TYR A 28 55.164 24.019 0.197 1.00 0.00 H new ATOM 0 HD2 TYR A 28 51.425 25.467 -1.246 1.00 0.00 H new ATOM 0 HE1 TYR A 28 56.210 24.491 -2.062 1.00 0.00 H new ATOM 0 HE2 TYR A 28 52.483 25.934 -3.500 1.00 0.00 H new ATOM 0 HH TYR A 28 54.276 25.854 -4.683 1.00 0.00 H new ATOM 438 N CYS A 29 54.697 23.301 2.550 1.00 0.00 N ATOM 439 CA CYS A 29 56.073 23.026 2.924 1.00 0.00 C ATOM 440 C CYS A 29 56.069 22.286 4.264 1.00 0.00 C ATOM 441 O CYS A 29 57.043 21.622 4.613 1.00 0.00 O ATOM 442 CB CYS A 29 56.911 24.306 2.983 1.00 0.00 C ATOM 443 SG CYS A 29 56.271 25.413 4.291 1.00 0.00 S ATOM 0 H CYS A 29 54.281 24.106 3.018 1.00 0.00 H new ATOM 0 HA CYS A 29 56.539 22.399 2.164 1.00 0.00 H new ATOM 0 HB2 CYS A 29 57.954 24.059 3.182 1.00 0.00 H new ATOM 0 HB3 CYS A 29 56.882 24.814 2.019 1.00 0.00 H new ATOM 0 HG CYS A 29 54.979 25.511 4.183 1.00 0.00 H new ATOM 448 N LYS A 30 54.960 22.426 4.976 1.00 0.00 N ATOM 449 CA LYS A 30 54.815 21.778 6.270 1.00 0.00 C ATOM 450 C LYS A 30 55.151 22.780 7.376 1.00 0.00 C ATOM 451 O LYS A 30 54.645 22.671 8.492 1.00 0.00 O ATOM 452 CB LYS A 30 55.651 20.498 6.325 1.00 0.00 C ATOM 453 CG LYS A 30 55.439 19.651 5.067 1.00 0.00 C ATOM 454 CD LYS A 30 54.712 18.347 5.401 1.00 0.00 C ATOM 455 CE LYS A 30 53.460 18.182 4.538 1.00 0.00 C ATOM 456 NZ LYS A 30 53.369 16.801 4.014 1.00 0.00 N ATOM 0 H LYS A 30 54.154 22.978 4.682 1.00 0.00 H new ATOM 0 HA LYS A 30 53.783 21.464 6.426 1.00 0.00 H new ATOM 0 HB2 LYS A 30 56.706 20.752 6.423 1.00 0.00 H new ATOM 0 HB3 LYS A 30 55.379 19.919 7.208 1.00 0.00 H new ATOM 0 HG2 LYS A 30 54.861 20.217 4.336 1.00 0.00 H new ATOM 0 HG3 LYS A 30 56.402 19.428 4.608 1.00 0.00 H new ATOM 0 HD2 LYS A 30 55.382 17.502 5.242 1.00 0.00 H new ATOM 0 HD3 LYS A 30 54.435 18.340 6.455 1.00 0.00 H new ATOM 0 HE2 LYS A 30 52.572 18.413 5.127 1.00 0.00 H new ATOM 0 HE3 LYS A 30 53.486 18.890 3.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 52.513 16.707 3.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 54.208 16.593 3.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 53.322 16.131 4.808 1.00 0.00 H new ATOM 470 N GLU A 31 56.003 23.733 7.029 1.00 0.00 N ATOM 471 CA GLU A 31 56.413 24.753 7.979 1.00 0.00 C ATOM 472 C GLU A 31 55.256 25.100 8.917 1.00 0.00 C ATOM 473 O GLU A 31 54.090 25.005 8.532 1.00 0.00 O ATOM 474 CB GLU A 31 56.927 26.000 7.258 1.00 0.00 C ATOM 475 CG GLU A 31 58.240 25.709 6.527 1.00 0.00 C ATOM 476 CD GLU A 31 58.632 26.875 5.617 1.00 0.00 C ATOM 477 OE1 GLU A 31 58.776 27.993 6.158 1.00 0.00 O ATOM 478 OE2 GLU A 31 58.777 26.622 4.402 1.00 0.00 O ATOM 0 H GLU A 31 56.421 23.820 6.103 1.00 0.00 H new ATOM 0 HA GLU A 31 57.233 24.356 8.577 1.00 0.00 H new ATOM 0 HB2 GLU A 31 56.179 26.347 6.545 1.00 0.00 H new ATOM 0 HB3 GLU A 31 57.078 26.804 7.978 1.00 0.00 H new ATOM 0 HG2 GLU A 31 59.032 25.528 7.253 1.00 0.00 H new ATOM 0 HG3 GLU A 31 58.137 24.800 5.935 1.00 0.00 H new ATOM 485 N LYS A 32 55.616 25.496 10.129 1.00 0.00 N ATOM 486 CA LYS A 32 54.621 25.858 11.125 1.00 0.00 C ATOM 487 C LYS A 32 54.637 27.375 11.328 1.00 0.00 C ATOM 488 O LYS A 32 55.703 27.986 11.377 1.00 0.00 O ATOM 489 CB LYS A 32 54.838 25.063 12.413 1.00 0.00 C ATOM 490 CG LYS A 32 56.160 25.449 13.079 1.00 0.00 C ATOM 491 CD LYS A 32 57.248 24.414 12.779 1.00 0.00 C ATOM 492 CE LYS A 32 58.504 24.682 13.610 1.00 0.00 C ATOM 493 NZ LYS A 32 58.706 23.608 14.608 1.00 0.00 N ATOM 0 H LYS A 32 56.583 25.574 10.444 1.00 0.00 H new ATOM 0 HA LYS A 32 53.622 25.593 10.779 1.00 0.00 H new ATOM 0 HB2 LYS A 32 54.013 25.246 13.101 1.00 0.00 H new ATOM 0 HB3 LYS A 32 54.837 23.996 12.191 1.00 0.00 H new ATOM 0 HG2 LYS A 32 56.478 26.429 12.724 1.00 0.00 H new ATOM 0 HG3 LYS A 32 56.018 25.531 14.157 1.00 0.00 H new ATOM 0 HD2 LYS A 32 56.872 23.414 12.994 1.00 0.00 H new ATOM 0 HD3 LYS A 32 57.497 24.440 11.718 1.00 0.00 H new ATOM 0 HE2 LYS A 32 59.373 24.746 12.955 1.00 0.00 H new ATOM 0 HE3 LYS A 32 58.414 25.644 14.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 59.563 23.806 15.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 57.884 23.566 15.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 58.813 22.696 14.120 1.00 0.00 H new ATOM 507 N GLY A 33 53.443 27.938 11.439 1.00 0.00 N ATOM 508 CA GLY A 33 53.307 29.371 11.636 1.00 0.00 C ATOM 509 C GLY A 33 52.431 29.993 10.547 1.00 0.00 C ATOM 510 O GLY A 33 51.548 30.798 10.839 1.00 0.00 O ATOM 0 H GLY A 33 52.561 27.428 11.396 1.00 0.00 H new ATOM 0 HA2 GLY A 33 52.870 29.567 12.615 1.00 0.00 H new ATOM 0 HA3 GLY A 33 54.292 29.838 11.627 1.00 0.00 H new ATOM 514 N HIS A 34 52.706 29.596 9.312 1.00 0.00 N ATOM 515 CA HIS A 34 51.954 30.104 8.178 1.00 0.00 C ATOM 516 C HIS A 34 51.154 28.967 7.542 1.00 0.00 C ATOM 517 O HIS A 34 51.451 27.794 7.763 1.00 0.00 O ATOM 518 CB HIS A 34 52.880 30.807 7.183 1.00 0.00 C ATOM 519 CG HIS A 34 53.779 29.869 6.414 1.00 0.00 C ATOM 520 ND1 HIS A 34 55.126 29.720 6.696 1.00 0.00 N ATOM 521 CD2 HIS A 34 53.510 29.034 5.369 1.00 0.00 C ATOM 522 CE1 HIS A 34 55.635 28.833 5.854 1.00 0.00 C ATOM 523 NE2 HIS A 34 54.631 28.409 5.031 1.00 0.00 N ATOM 0 H HIS A 34 53.439 28.928 9.073 1.00 0.00 H new ATOM 0 HA HIS A 34 51.242 30.857 8.517 1.00 0.00 H new ATOM 0 HB2 HIS A 34 52.274 31.374 6.476 1.00 0.00 H new ATOM 0 HB3 HIS A 34 53.497 31.526 7.722 1.00 0.00 H new ATOM 0 HD1 HIS A 34 55.640 30.210 7.428 1.00 0.00 H new ATOM 0 HD2 HIS A 34 52.548 28.904 4.897 1.00 0.00 H new ATOM 0 HE1 HIS A 34 56.663 28.503 5.824 1.00 0.00 H new ATOM 531 N TRP A 35 50.153 29.353 6.764 1.00 0.00 N ATOM 532 CA TRP A 35 49.308 28.380 6.093 1.00 0.00 C ATOM 533 C TRP A 35 49.779 28.264 4.642 1.00 0.00 C ATOM 534 O TRP A 35 50.529 29.110 4.160 1.00 0.00 O ATOM 535 CB TRP A 35 47.831 28.763 6.213 1.00 0.00 C ATOM 536 CG TRP A 35 47.127 28.155 7.428 1.00 0.00 C ATOM 537 CD1 TRP A 35 47.542 28.146 8.702 1.00 0.00 C ATOM 538 CD2 TRP A 35 45.860 27.464 7.432 1.00 0.00 C ATOM 539 NE1 TRP A 35 46.639 27.503 9.523 1.00 0.00 N ATOM 540 CE2 TRP A 35 45.584 27.076 8.726 1.00 0.00 C ATOM 541 CE3 TRP A 35 44.977 27.178 6.376 1.00 0.00 C ATOM 542 CZ2 TRP A 35 44.424 26.378 9.086 1.00 0.00 C ATOM 543 CZ3 TRP A 35 43.823 26.480 6.752 1.00 0.00 C ATOM 544 CH2 TRP A 35 43.529 26.081 8.050 1.00 0.00 C ATOM 0 H TRP A 35 49.908 30.327 6.583 1.00 0.00 H new ATOM 0 HA TRP A 35 49.396 27.402 6.566 1.00 0.00 H new ATOM 0 HB2 TRP A 35 47.751 29.849 6.265 1.00 0.00 H new ATOM 0 HB3 TRP A 35 47.310 28.448 5.309 1.00 0.00 H new ATOM 0 HD1 TRP A 35 48.467 28.587 9.043 1.00 0.00 H new ATOM 0 HE1 TRP A 35 46.729 27.366 10.530 1.00 0.00 H new ATOM 0 HE3 TRP A 35 45.173 27.473 5.356 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 44.230 26.085 10.107 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 43.111 26.234 5.978 1.00 0.00 H new ATOM 0 HH2 TRP A 35 42.615 25.545 8.259 1.00 0.00 H new ATOM 555 N ALA A 36 49.320 27.208 3.987 1.00 0.00 N ATOM 556 CA ALA A 36 49.684 26.970 2.601 1.00 0.00 C ATOM 557 C ALA A 36 49.248 28.165 1.750 1.00 0.00 C ATOM 558 O ALA A 36 49.949 28.557 0.819 1.00 0.00 O ATOM 559 CB ALA A 36 49.059 25.657 2.126 1.00 0.00 C ATOM 0 H ALA A 36 48.699 26.507 4.391 1.00 0.00 H new ATOM 0 HA ALA A 36 50.765 26.871 2.501 1.00 0.00 H new ATOM 0 HB1 ALA A 36 49.333 25.479 1.086 1.00 0.00 H new ATOM 0 HB2 ALA A 36 49.424 24.836 2.743 1.00 0.00 H new ATOM 0 HB3 ALA A 36 47.974 25.719 2.210 1.00 0.00 H new ATOM 565 N LYS A 37 48.093 28.710 2.101 1.00 0.00 N ATOM 566 CA LYS A 37 47.555 29.852 1.382 1.00 0.00 C ATOM 567 C LYS A 37 48.479 31.055 1.581 1.00 0.00 C ATOM 568 O LYS A 37 48.333 32.072 0.904 1.00 0.00 O ATOM 569 CB LYS A 37 46.107 30.113 1.798 1.00 0.00 C ATOM 570 CG LYS A 37 45.254 28.853 1.637 1.00 0.00 C ATOM 571 CD LYS A 37 44.805 28.676 0.186 1.00 0.00 C ATOM 572 CE LYS A 37 44.114 27.326 -0.015 1.00 0.00 C ATOM 573 NZ LYS A 37 44.690 26.617 -1.179 1.00 0.00 N ATOM 0 H LYS A 37 47.514 28.382 2.874 1.00 0.00 H new ATOM 0 HA LYS A 37 47.522 29.648 0.312 1.00 0.00 H new ATOM 0 HB2 LYS A 37 46.077 30.446 2.835 1.00 0.00 H new ATOM 0 HB3 LYS A 37 45.691 30.918 1.193 1.00 0.00 H new ATOM 0 HG2 LYS A 37 45.825 27.980 1.954 1.00 0.00 H new ATOM 0 HG3 LYS A 37 44.381 28.915 2.286 1.00 0.00 H new ATOM 0 HD2 LYS A 37 44.124 29.481 -0.088 1.00 0.00 H new ATOM 0 HD3 LYS A 37 45.667 28.749 -0.476 1.00 0.00 H new ATOM 0 HE2 LYS A 37 44.226 26.716 0.882 1.00 0.00 H new ATOM 0 HE3 LYS A 37 43.045 27.477 -0.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 44.210 25.703 -1.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 44.561 27.193 -2.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 45.705 26.456 -1.020 1.00 0.00 H new ATOM 587 N ASP A 38 49.409 30.900 2.512 1.00 0.00 N ATOM 588 CA ASP A 38 50.355 31.961 2.808 1.00 0.00 C ATOM 589 C ASP A 38 51.771 31.382 2.837 1.00 0.00 C ATOM 590 O ASP A 38 52.630 31.869 3.571 1.00 0.00 O ATOM 591 CB ASP A 38 50.072 32.586 4.176 1.00 0.00 C ATOM 592 CG ASP A 38 50.073 34.117 4.200 1.00 0.00 C ATOM 593 OD1 ASP A 38 50.586 34.699 3.220 1.00 0.00 O ATOM 594 OD2 ASP A 38 49.562 34.668 5.199 1.00 0.00 O ATOM 0 H ASP A 38 49.527 30.055 3.071 1.00 0.00 H new ATOM 0 HA ASP A 38 50.258 32.724 2.036 1.00 0.00 H new ATOM 0 HB2 ASP A 38 49.102 32.233 4.527 1.00 0.00 H new ATOM 0 HB3 ASP A 38 50.818 32.226 4.885 1.00 0.00 H new ATOM 599 N CYS A 39 51.971 30.352 2.028 1.00 0.00 N ATOM 600 CA CYS A 39 53.268 29.701 1.952 1.00 0.00 C ATOM 601 C CYS A 39 54.170 30.533 1.037 1.00 0.00 C ATOM 602 O CYS A 39 53.764 30.913 -0.060 1.00 0.00 O ATOM 603 CB CYS A 39 53.148 28.254 1.472 1.00 0.00 C ATOM 604 SG CYS A 39 54.774 27.422 1.575 1.00 0.00 S ATOM 0 H CYS A 39 51.257 29.952 1.419 1.00 0.00 H new ATOM 0 HA CYS A 39 53.710 29.649 2.947 1.00 0.00 H new ATOM 0 HB2 CYS A 39 52.418 27.720 2.080 1.00 0.00 H new ATOM 0 HB3 CYS A 39 52.784 28.232 0.445 1.00 0.00 H new ATOM 0 HG CYS A 39 54.893 26.844 2.733 1.00 0.00 H new ATOM 609 N PRO A 40 55.406 30.799 1.536 1.00 0.00 N ATOM 610 CA PRO A 40 56.368 31.578 0.776 1.00 0.00 C ATOM 611 C PRO A 40 56.968 30.751 -0.363 1.00 0.00 C ATOM 612 O PRO A 40 57.844 31.224 -1.085 1.00 0.00 O ATOM 613 CB PRO A 40 57.404 32.025 1.794 1.00 0.00 C ATOM 614 CG PRO A 40 57.242 31.101 2.989 1.00 0.00 C ATOM 615 CD PRO A 40 55.920 30.365 2.832 1.00 0.00 C ATOM 0 HA PRO A 40 55.916 32.438 0.283 1.00 0.00 H new ATOM 0 HB2 PRO A 40 58.411 31.957 1.382 1.00 0.00 H new ATOM 0 HB3 PRO A 40 57.246 33.065 2.080 1.00 0.00 H new ATOM 0 HG2 PRO A 40 58.069 30.393 3.040 1.00 0.00 H new ATOM 0 HG3 PRO A 40 57.253 31.672 3.918 1.00 0.00 H new ATOM 0 HD2 PRO A 40 56.062 29.285 2.860 1.00 0.00 H new ATOM 0 HD3 PRO A 40 55.229 30.616 3.637 1.00 0.00 H new ATOM 623 N LYS A 41 56.471 29.529 -0.489 1.00 0.00 N ATOM 624 CA LYS A 41 56.946 28.631 -1.528 1.00 0.00 C ATOM 625 C LYS A 41 56.034 28.746 -2.750 1.00 0.00 C ATOM 626 O LYS A 41 56.464 28.490 -3.875 1.00 0.00 O ATOM 627 CB LYS A 41 57.073 27.205 -0.987 1.00 0.00 C ATOM 628 CG LYS A 41 58.272 26.487 -1.609 1.00 0.00 C ATOM 629 CD LYS A 41 58.839 25.436 -0.652 1.00 0.00 C ATOM 630 CE LYS A 41 59.180 26.056 0.703 1.00 0.00 C ATOM 631 NZ LYS A 41 60.380 25.410 1.282 1.00 0.00 N ATOM 0 H LYS A 41 55.744 29.140 0.111 1.00 0.00 H new ATOM 0 HA LYS A 41 57.948 28.915 -1.849 1.00 0.00 H new ATOM 0 HB2 LYS A 41 57.183 27.232 0.097 1.00 0.00 H new ATOM 0 HB3 LYS A 41 56.160 26.649 -1.201 1.00 0.00 H new ATOM 0 HG2 LYS A 41 57.971 26.010 -2.542 1.00 0.00 H new ATOM 0 HG3 LYS A 41 59.046 27.213 -1.858 1.00 0.00 H new ATOM 0 HD2 LYS A 41 58.114 24.633 -0.517 1.00 0.00 H new ATOM 0 HD3 LYS A 41 59.733 24.988 -1.086 1.00 0.00 H new ATOM 0 HE2 LYS A 41 59.356 27.125 0.586 1.00 0.00 H new ATOM 0 HE3 LYS A 41 58.336 25.944 1.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 60.598 25.843 2.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 60.199 24.394 1.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 61.188 25.538 0.639 1.00 0.00 H new ATOM 667 N PRO A 43 54.456 30.509 -5.567 1.00 0.00 N ATOM 668 CA PRO A 43 54.716 31.692 -6.368 1.00 0.00 C ATOM 669 C PRO A 43 53.411 32.366 -6.793 1.00 0.00 C ATOM 670 O PRO A 43 52.612 31.778 -7.522 1.00 0.00 O ATOM 671 CB PRO A 43 55.539 31.195 -7.547 1.00 0.00 C ATOM 672 CG PRO A 43 55.314 29.693 -7.608 1.00 0.00 C ATOM 673 CD PRO A 43 54.672 29.264 -6.299 1.00 0.00 C ATOM 0 HA PRO A 43 55.256 32.462 -5.817 1.00 0.00 H new ATOM 0 HB2 PRO A 43 55.224 31.675 -8.473 1.00 0.00 H new ATOM 0 HB3 PRO A 43 56.595 31.427 -7.411 1.00 0.00 H new ATOM 0 HG2 PRO A 43 54.671 29.437 -8.450 1.00 0.00 H new ATOM 0 HG3 PRO A 43 56.259 29.171 -7.759 1.00 0.00 H new ATOM 0 HD2 PRO A 43 53.733 28.738 -6.472 1.00 0.00 H new ATOM 0 HD3 PRO A 43 55.320 28.585 -5.744 1.00 0.00 H new ATOM 681 N ARG A 44 53.232 33.590 -6.319 1.00 0.00 N ATOM 682 CA ARG A 44 52.036 34.350 -6.640 1.00 0.00 C ATOM 683 C ARG A 44 52.353 35.423 -7.683 1.00 0.00 C ATOM 684 O ARG A 44 53.445 35.989 -7.684 1.00 0.00 O ATOM 685 CB ARG A 44 51.457 35.018 -5.391 1.00 0.00 C ATOM 686 CG ARG A 44 50.499 34.075 -4.659 1.00 0.00 C ATOM 687 CD ARG A 44 50.591 34.271 -3.144 1.00 0.00 C ATOM 688 NE ARG A 44 49.910 35.525 -2.753 1.00 0.00 N ATOM 689 CZ ARG A 44 49.421 35.764 -1.529 1.00 0.00 C ATOM 690 NH1 ARG A 44 49.536 34.837 -0.568 1.00 0.00 N ATOM 691 NH2 ARG A 44 48.819 36.932 -1.264 1.00 0.00 N ATOM 0 H ARG A 44 53.896 34.075 -5.715 1.00 0.00 H new ATOM 0 HA ARG A 44 51.299 33.655 -7.042 1.00 0.00 H new ATOM 0 HB2 ARG A 44 52.267 35.311 -4.722 1.00 0.00 H new ATOM 0 HB3 ARG A 44 50.931 35.930 -5.673 1.00 0.00 H new ATOM 0 HG2 ARG A 44 49.477 34.258 -4.992 1.00 0.00 H new ATOM 0 HG3 ARG A 44 50.736 33.041 -4.911 1.00 0.00 H new ATOM 0 HD2 ARG A 44 50.134 33.424 -2.631 1.00 0.00 H new ATOM 0 HD3 ARG A 44 51.636 34.304 -2.836 1.00 0.00 H new ATOM 0 HE ARG A 44 49.806 36.253 -3.460 1.00 0.00 H new ATOM 0 HH11 ARG A 44 49.996 33.949 -0.768 1.00 0.00 H new ATOM 0 HH12 ARG A 44 49.163 35.020 0.364 1.00 0.00 H new ATOM 0 HH21 ARG A 44 48.733 37.639 -1.994 1.00 0.00 H new ATOM 0 HH22 ARG A 44 48.447 37.114 -0.332 1.00 0.00 H new ATOM 705 N GLY A 45 51.379 35.670 -8.547 1.00 0.00 N ATOM 706 CA GLY A 45 51.541 36.665 -9.593 1.00 0.00 C ATOM 707 C GLY A 45 51.252 36.064 -10.970 1.00 0.00 C ATOM 708 O GLY A 45 51.005 34.865 -11.089 1.00 0.00 O ATOM 0 H GLY A 45 50.475 35.198 -8.544 1.00 0.00 H new ATOM 0 HA2 GLY A 45 50.869 37.503 -9.410 1.00 0.00 H new ATOM 0 HA3 GLY A 45 52.557 37.060 -9.570 1.00 0.00 H new ATOM 712 N PRO A 46 51.295 36.947 -12.003 1.00 0.00 N ATOM 713 CA PRO A 46 51.596 38.351 -11.776 1.00 0.00 C ATOM 714 C PRO A 46 50.397 39.076 -11.160 1.00 0.00 C ATOM 715 O PRO A 46 49.268 38.923 -11.625 1.00 0.00 O ATOM 716 CB PRO A 46 51.983 38.896 -13.141 1.00 0.00 C ATOM 717 CG PRO A 46 51.440 37.904 -14.155 1.00 0.00 C ATOM 718 CD PRO A 46 51.060 36.635 -13.410 1.00 0.00 C ATOM 0 HA PRO A 46 52.404 38.498 -11.060 1.00 0.00 H new ATOM 0 HB2 PRO A 46 51.560 39.888 -13.300 1.00 0.00 H new ATOM 0 HB3 PRO A 46 53.065 38.993 -13.230 1.00 0.00 H new ATOM 0 HG2 PRO A 46 50.573 38.319 -14.668 1.00 0.00 H new ATOM 0 HG3 PRO A 46 52.189 37.689 -14.917 1.00 0.00 H new ATOM 0 HD2 PRO A 46 50.018 36.368 -13.588 1.00 0.00 H new ATOM 0 HD3 PRO A 46 51.666 35.789 -13.735 1.00 0.00 H new ATOM 726 N ARG A 47 50.682 39.849 -10.123 1.00 0.00 N ATOM 727 CA ARG A 47 49.642 40.598 -9.439 1.00 0.00 C ATOM 728 C ARG A 47 49.268 41.844 -10.244 1.00 0.00 C ATOM 729 O ARG A 47 50.129 42.467 -10.865 1.00 0.00 O ATOM 730 CB ARG A 47 50.096 41.020 -8.040 1.00 0.00 C ATOM 731 CG ARG A 47 48.914 41.061 -7.070 1.00 0.00 C ATOM 732 CD ARG A 47 49.306 41.747 -5.759 1.00 0.00 C ATOM 733 NE ARG A 47 49.415 40.744 -4.676 1.00 0.00 N ATOM 734 CZ ARG A 47 49.630 41.050 -3.389 1.00 0.00 C ATOM 735 NH1 ARG A 47 49.759 42.331 -3.017 1.00 0.00 N ATOM 736 NH2 ARG A 47 49.715 40.074 -2.475 1.00 0.00 N ATOM 0 H ARG A 47 51.619 39.973 -9.739 1.00 0.00 H new ATOM 0 HA ARG A 47 48.772 39.947 -9.345 1.00 0.00 H new ATOM 0 HB2 ARG A 47 50.849 40.323 -7.672 1.00 0.00 H new ATOM 0 HB3 ARG A 47 50.567 42.002 -8.087 1.00 0.00 H new ATOM 0 HG2 ARG A 47 48.081 41.593 -7.528 1.00 0.00 H new ATOM 0 HG3 ARG A 47 48.571 40.047 -6.866 1.00 0.00 H new ATOM 0 HD2 ARG A 47 50.256 42.267 -5.881 1.00 0.00 H new ATOM 0 HD3 ARG A 47 48.562 42.499 -5.496 1.00 0.00 H new ATOM 0 HE ARG A 47 49.321 39.759 -4.924 1.00 0.00 H new ATOM 0 HH11 ARG A 47 49.694 43.073 -3.713 1.00 0.00 H new ATOM 0 HH12 ARG A 47 49.923 42.564 -2.037 1.00 0.00 H new ATOM 0 HH21 ARG A 47 49.616 39.099 -2.759 1.00 0.00 H new ATOM 0 HH22 ARG A 47 49.879 40.306 -1.495 1.00 0.00 H new ATOM 750 N GLY A 48 47.984 42.171 -10.207 1.00 0.00 N ATOM 751 CA GLY A 48 47.487 43.332 -10.926 1.00 0.00 C ATOM 752 C GLY A 48 46.400 44.048 -10.122 1.00 0.00 C ATOM 753 O GLY A 48 45.649 43.414 -9.384 1.00 0.00 O ATOM 0 H GLY A 48 47.273 41.652 -9.691 1.00 0.00 H new ATOM 0 HA2 GLY A 48 48.309 44.019 -11.127 1.00 0.00 H new ATOM 0 HA3 GLY A 48 47.087 43.023 -11.892 1.00 0.00 H new ATOM 757 N PRO A 49 46.351 45.396 -10.298 1.00 0.00 N ATOM 758 CA PRO A 49 45.369 46.207 -9.599 1.00 0.00 C ATOM 759 C PRO A 49 43.980 46.041 -10.217 1.00 0.00 C ATOM 760 O PRO A 49 43.526 46.899 -10.973 1.00 0.00 O ATOM 761 CB PRO A 49 45.895 47.630 -9.692 1.00 0.00 C ATOM 762 CG PRO A 49 46.901 47.628 -10.831 1.00 0.00 C ATOM 763 CD PRO A 49 47.226 46.181 -11.164 1.00 0.00 C ATOM 0 HA PRO A 49 45.244 45.911 -8.558 1.00 0.00 H new ATOM 0 HB2 PRO A 49 45.086 48.334 -9.887 1.00 0.00 H new ATOM 0 HB3 PRO A 49 46.364 47.935 -8.757 1.00 0.00 H new ATOM 0 HG2 PRO A 49 46.491 48.137 -11.703 1.00 0.00 H new ATOM 0 HG3 PRO A 49 47.804 48.166 -10.543 1.00 0.00 H new ATOM 0 HD2 PRO A 49 47.039 45.965 -12.216 1.00 0.00 H new ATOM 0 HD3 PRO A 49 48.276 45.957 -10.974 1.00 0.00 H new ATOM 771 N ARG A 50 43.343 44.931 -9.874 1.00 0.00 N ATOM 772 CA ARG A 50 42.014 44.641 -10.385 1.00 0.00 C ATOM 773 C ARG A 50 41.200 43.872 -9.343 1.00 0.00 C ATOM 774 O ARG A 50 41.432 42.685 -9.122 1.00 0.00 O ATOM 775 CB ARG A 50 42.088 43.819 -11.673 1.00 0.00 C ATOM 776 CG ARG A 50 40.846 44.042 -12.538 1.00 0.00 C ATOM 777 CD ARG A 50 41.218 44.671 -13.883 1.00 0.00 C ATOM 778 NE ARG A 50 40.100 44.517 -14.841 1.00 0.00 N ATOM 779 CZ ARG A 50 40.244 44.535 -16.173 1.00 0.00 C ATOM 780 NH1 ARG A 50 41.460 44.703 -16.712 1.00 0.00 N ATOM 781 NH2 ARG A 50 39.174 44.388 -16.965 1.00 0.00 N ATOM 0 H ARG A 50 43.723 44.221 -9.248 1.00 0.00 H new ATOM 0 HA ARG A 50 41.527 45.592 -10.601 1.00 0.00 H new ATOM 0 HB2 ARG A 50 42.981 44.095 -12.234 1.00 0.00 H new ATOM 0 HB3 ARG A 50 42.180 42.761 -11.428 1.00 0.00 H new ATOM 0 HG2 ARG A 50 40.340 43.091 -12.705 1.00 0.00 H new ATOM 0 HG3 ARG A 50 40.144 44.689 -12.012 1.00 0.00 H new ATOM 0 HD2 ARG A 50 41.449 45.728 -13.748 1.00 0.00 H new ATOM 0 HD3 ARG A 50 42.116 44.197 -14.280 1.00 0.00 H new ATOM 0 HE ARG A 50 39.161 44.389 -14.463 1.00 0.00 H new ATOM 0 HH11 ARG A 50 42.274 44.817 -16.108 1.00 0.00 H new ATOM 0 HH12 ARG A 50 41.571 44.717 -17.726 1.00 0.00 H new ATOM 0 HH21 ARG A 50 38.249 44.262 -16.554 1.00 0.00 H new ATOM 0 HH22 ARG A 50 39.284 44.402 -17.979 1.00 0.00 H new ATOM 795 N PRO A 51 40.236 44.600 -8.716 1.00 0.00 N ATOM 796 CA PRO A 51 39.386 43.998 -7.703 1.00 0.00 C ATOM 797 C PRO A 51 38.333 43.089 -8.340 1.00 0.00 C ATOM 798 O PRO A 51 38.268 42.970 -9.562 1.00 0.00 O ATOM 799 CB PRO A 51 38.780 45.172 -6.951 1.00 0.00 C ATOM 800 CG PRO A 51 38.945 46.380 -7.859 1.00 0.00 C ATOM 801 CD PRO A 51 39.933 46.008 -8.954 1.00 0.00 C ATOM 0 HA PRO A 51 39.937 43.348 -7.024 1.00 0.00 H new ATOM 0 HB2 PRO A 51 37.728 44.992 -6.728 1.00 0.00 H new ATOM 0 HB3 PRO A 51 39.286 45.328 -5.998 1.00 0.00 H new ATOM 0 HG2 PRO A 51 37.986 46.667 -8.291 1.00 0.00 H new ATOM 0 HG3 PRO A 51 39.308 47.237 -7.292 1.00 0.00 H new ATOM 0 HD2 PRO A 51 39.502 46.159 -9.944 1.00 0.00 H new ATOM 0 HD3 PRO A 51 40.833 46.621 -8.901 1.00 0.00 H new ATOM 809 N GLN A 52 37.536 42.469 -7.483 1.00 0.00 N ATOM 810 CA GLN A 52 36.489 41.574 -7.946 1.00 0.00 C ATOM 811 C GLN A 52 35.115 42.219 -7.753 1.00 0.00 C ATOM 812 O GLN A 52 34.341 41.793 -6.898 1.00 0.00 O ATOM 813 CB GLN A 52 36.567 40.224 -7.231 1.00 0.00 C ATOM 814 CG GLN A 52 37.188 39.159 -8.135 1.00 0.00 C ATOM 815 CD GLN A 52 36.108 38.309 -8.807 1.00 0.00 C ATOM 816 OE1 GLN A 52 35.039 38.783 -9.158 1.00 0.00 O ATOM 817 NE2 GLN A 52 36.443 37.032 -8.963 1.00 0.00 N ATOM 0 H GLN A 52 37.594 42.569 -6.470 1.00 0.00 H new ATOM 0 HA GLN A 52 36.637 41.393 -9.011 1.00 0.00 H new ATOM 0 HB2 GLN A 52 37.159 40.324 -6.321 1.00 0.00 H new ATOM 0 HB3 GLN A 52 35.568 39.911 -6.928 1.00 0.00 H new ATOM 0 HG2 GLN A 52 37.804 39.638 -8.896 1.00 0.00 H new ATOM 0 HG3 GLN A 52 37.847 38.519 -7.548 1.00 0.00 H new ATOM 0 HE21 GLN A 52 37.355 36.702 -8.646 1.00 0.00 H new ATOM 0 HE22 GLN A 52 35.788 36.383 -9.399 1.00 0.00 H new ATOM 826 N THR A 53 34.855 43.236 -8.562 1.00 0.00 N ATOM 827 CA THR A 53 33.588 43.943 -8.491 1.00 0.00 C ATOM 828 C THR A 53 32.790 43.739 -9.780 1.00 0.00 C ATOM 829 O THR A 53 33.303 43.966 -10.875 1.00 0.00 O ATOM 830 CB THR A 53 33.884 45.414 -8.186 1.00 0.00 C ATOM 831 OG1 THR A 53 34.720 45.830 -9.262 1.00 0.00 O ATOM 832 CG2 THR A 53 34.760 45.589 -6.944 1.00 0.00 C ATOM 0 H THR A 53 35.500 43.587 -9.270 1.00 0.00 H new ATOM 0 HA THR A 53 32.960 43.550 -7.692 1.00 0.00 H new ATOM 0 HB THR A 53 32.946 45.952 -8.048 1.00 0.00 H new ATOM 0 HG1 THR A 53 34.504 45.310 -10.064 1.00 0.00 H new ATOM 0 HG21 THR A 53 34.940 46.650 -6.772 1.00 0.00 H new ATOM 0 HG22 THR A 53 34.253 45.162 -6.078 1.00 0.00 H new ATOM 0 HG23 THR A 53 35.712 45.080 -7.095 1.00 0.00 H new ATOM 840 N SER A 54 31.548 43.313 -9.608 1.00 0.00 N ATOM 841 CA SER A 54 30.674 43.075 -10.744 1.00 0.00 C ATOM 842 C SER A 54 29.294 42.625 -10.258 1.00 0.00 C ATOM 843 O SER A 54 29.177 42.001 -9.205 1.00 0.00 O ATOM 844 CB SER A 54 31.270 42.031 -11.689 1.00 0.00 C ATOM 845 OG SER A 54 31.232 40.720 -11.130 1.00 0.00 O ATOM 0 H SER A 54 31.126 43.126 -8.699 1.00 0.00 H new ATOM 0 HA SER A 54 30.571 44.009 -11.297 1.00 0.00 H new ATOM 0 HB2 SER A 54 30.721 42.039 -12.631 1.00 0.00 H new ATOM 0 HB3 SER A 54 32.302 42.297 -11.919 1.00 0.00 H new ATOM 0 HG SER A 54 31.620 40.082 -11.765 1.00 0.00 H new