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 160:sc= -2.7! USER MOD Set 1.2: A 29 CYS SG : rot -50:sc= -10.5! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -3.22 K(o=-19,f=-19) USER MOD Set 1.4: A 39 CYS SG : rot -169:sc= -2.25! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.0181 X(o=-0.018,f=0) USER MOD Single : A 12 GLN : amide:sc= -0.0176 X(o=-0.018,f=0) USER MOD Single : A 25 GLN : amide:sc= -0.0578 K(o=-0.058,f=-0.79) 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+ -152:sc= 0.224 (180deg=-0.0437) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 53 THR OG1 : rot -57:sc= 0.467 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 8 40.510 -6.286 23.062 1.00 0.00 N ATOM 93 CA LYS A 8 41.779 -5.829 22.523 1.00 0.00 C ATOM 94 C LYS A 8 42.613 -7.037 22.094 1.00 0.00 C ATOM 95 O LYS A 8 43.259 -7.677 22.924 1.00 0.00 O ATOM 96 CB LYS A 8 42.489 -4.915 23.524 1.00 0.00 C ATOM 97 CG LYS A 8 43.322 -3.853 22.804 1.00 0.00 C ATOM 98 CD LYS A 8 44.700 -3.704 23.452 1.00 0.00 C ATOM 99 CE LYS A 8 44.924 -2.272 23.942 1.00 0.00 C ATOM 100 NZ LYS A 8 44.268 -2.064 25.253 1.00 0.00 N ATOM 0 HA LYS A 8 41.617 -5.222 21.632 1.00 0.00 H new ATOM 0 HB2 LYS A 8 41.752 -4.431 24.165 1.00 0.00 H new ATOM 0 HB3 LYS A 8 43.133 -5.510 24.171 1.00 0.00 H new ATOM 0 HG2 LYS A 8 43.437 -4.126 21.755 1.00 0.00 H new ATOM 0 HG3 LYS A 8 42.799 -2.897 22.829 1.00 0.00 H new ATOM 0 HD2 LYS A 8 44.789 -4.397 24.289 1.00 0.00 H new ATOM 0 HD3 LYS A 8 45.475 -3.971 22.733 1.00 0.00 H new ATOM 0 HE2 LYS A 8 45.992 -2.074 24.028 1.00 0.00 H new ATOM 0 HE3 LYS A 8 44.526 -1.566 23.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 44.430 -1.087 25.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 43.246 -2.233 25.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 44.667 -2.725 25.950 1.00 0.00 H new ATOM 114 N GLN A 9 42.573 -7.314 20.799 1.00 0.00 N ATOM 115 CA GLN A 9 43.317 -8.435 20.250 1.00 0.00 C ATOM 116 C GLN A 9 44.483 -7.932 19.398 1.00 0.00 C ATOM 117 O GLN A 9 44.447 -6.813 18.890 1.00 0.00 O ATOM 118 CB GLN A 9 42.402 -9.356 19.439 1.00 0.00 C ATOM 119 CG GLN A 9 42.860 -10.812 19.542 1.00 0.00 C ATOM 120 CD GLN A 9 42.283 -11.482 20.791 1.00 0.00 C ATOM 121 OE1 GLN A 9 42.978 -11.764 21.753 1.00 0.00 O ATOM 122 NE2 GLN A 9 40.977 -11.721 20.722 1.00 0.00 N ATOM 0 H GLN A 9 42.037 -6.781 20.114 1.00 0.00 H new ATOM 0 HA GLN A 9 43.722 -9.017 21.078 1.00 0.00 H new ATOM 0 HB2 GLN A 9 41.377 -9.267 19.800 1.00 0.00 H new ATOM 0 HB3 GLN A 9 42.400 -9.045 18.394 1.00 0.00 H new ATOM 0 HG2 GLN A 9 42.546 -11.359 18.653 1.00 0.00 H new ATOM 0 HG3 GLN A 9 43.949 -10.853 19.573 1.00 0.00 H new ATOM 0 HE21 GLN A 9 40.454 -11.459 19.886 1.00 0.00 H new ATOM 0 HE22 GLN A 9 40.498 -12.166 21.505 1.00 0.00 H new ATOM 131 N ASP A 10 45.489 -8.784 19.267 1.00 0.00 N ATOM 132 CA ASP A 10 46.665 -8.440 18.484 1.00 0.00 C ATOM 133 C ASP A 10 46.248 -8.167 17.038 1.00 0.00 C ATOM 134 O ASP A 10 45.514 -8.955 16.441 1.00 0.00 O ATOM 135 CB ASP A 10 47.677 -9.586 18.477 1.00 0.00 C ATOM 136 CG ASP A 10 48.221 -9.978 19.852 1.00 0.00 C ATOM 137 OD1 ASP A 10 49.124 -9.257 20.331 1.00 0.00 O ATOM 138 OD2 ASP A 10 47.724 -10.989 20.393 1.00 0.00 O ATOM 0 H ASP A 10 45.515 -9.712 19.690 1.00 0.00 H new ATOM 0 HA ASP A 10 47.123 -7.559 18.933 1.00 0.00 H new ATOM 0 HB2 ASP A 10 47.209 -10.461 18.025 1.00 0.00 H new ATOM 0 HB3 ASP A 10 48.515 -9.307 17.838 1.00 0.00 H new ATOM 143 N ARG A 11 46.731 -7.050 16.516 1.00 0.00 N ATOM 144 CA ARG A 11 46.418 -6.663 15.151 1.00 0.00 C ATOM 145 C ARG A 11 47.660 -6.100 14.459 1.00 0.00 C ATOM 146 O ARG A 11 48.688 -5.884 15.101 1.00 0.00 O ATOM 147 CB ARG A 11 45.304 -5.616 15.117 1.00 0.00 C ATOM 148 CG ARG A 11 44.125 -6.096 14.268 1.00 0.00 C ATOM 149 CD ARG A 11 42.869 -6.276 15.124 1.00 0.00 C ATOM 150 NE ARG A 11 41.828 -5.313 14.704 1.00 0.00 N ATOM 151 CZ ARG A 11 40.516 -5.486 14.912 1.00 0.00 C ATOM 152 NH1 ARG A 11 40.077 -6.588 15.536 1.00 0.00 N ATOM 153 NH2 ARG A 11 39.642 -4.560 14.496 1.00 0.00 N ATOM 0 H ARG A 11 47.338 -6.399 17.015 1.00 0.00 H new ATOM 0 HA ARG A 11 46.079 -7.555 14.624 1.00 0.00 H new ATOM 0 HB2 ARG A 11 44.965 -5.408 16.132 1.00 0.00 H new ATOM 0 HB3 ARG A 11 45.691 -4.681 14.712 1.00 0.00 H new ATOM 0 HG2 ARG A 11 43.928 -5.376 13.474 1.00 0.00 H new ATOM 0 HG3 ARG A 11 44.380 -7.040 13.787 1.00 0.00 H new ATOM 0 HD2 ARG A 11 42.495 -7.295 15.025 1.00 0.00 H new ATOM 0 HD3 ARG A 11 43.111 -6.126 16.176 1.00 0.00 H new ATOM 0 HE ARG A 11 42.128 -4.463 14.226 1.00 0.00 H new ATOM 0 HH11 ARG A 11 40.742 -7.294 15.852 1.00 0.00 H new ATOM 0 HH12 ARG A 11 39.078 -6.720 15.695 1.00 0.00 H new ATOM 0 HH21 ARG A 11 39.975 -3.722 14.020 1.00 0.00 H new ATOM 0 HH22 ARG A 11 38.643 -4.693 14.655 1.00 0.00 H new ATOM 167 N GLN A 12 47.527 -5.877 13.160 1.00 0.00 N ATOM 168 CA GLN A 12 48.626 -5.343 12.376 1.00 0.00 C ATOM 169 C GLN A 12 48.130 -4.216 11.467 1.00 0.00 C ATOM 170 O GLN A 12 47.887 -4.431 10.280 1.00 0.00 O ATOM 171 CB GLN A 12 49.304 -6.445 11.561 1.00 0.00 C ATOM 172 CG GLN A 12 50.235 -7.283 12.439 1.00 0.00 C ATOM 173 CD GLN A 12 51.449 -7.770 11.645 1.00 0.00 C ATOM 174 OE1 GLN A 12 51.332 -8.395 10.604 1.00 0.00 O ATOM 175 NE2 GLN A 12 52.618 -7.450 12.193 1.00 0.00 N ATOM 0 H GLN A 12 46.674 -6.057 12.631 1.00 0.00 H new ATOM 0 HA GLN A 12 49.369 -4.933 13.060 1.00 0.00 H new ATOM 0 HB2 GLN A 12 48.547 -7.087 11.111 1.00 0.00 H new ATOM 0 HB3 GLN A 12 49.872 -6.001 10.744 1.00 0.00 H new ATOM 0 HG2 GLN A 12 50.568 -6.690 13.291 1.00 0.00 H new ATOM 0 HG3 GLN A 12 49.691 -8.139 12.839 1.00 0.00 H new ATOM 0 HE21 GLN A 12 52.645 -6.925 13.067 1.00 0.00 H new ATOM 0 HE22 GLN A 12 53.488 -7.730 11.739 1.00 0.00 H new ATOM 184 N GLY A 13 47.995 -3.038 12.058 1.00 0.00 N ATOM 185 CA GLY A 13 47.533 -1.876 11.317 1.00 0.00 C ATOM 186 C GLY A 13 48.686 -0.910 11.038 1.00 0.00 C ATOM 187 O GLY A 13 49.613 -0.796 11.838 1.00 0.00 O ATOM 0 H GLY A 13 48.198 -2.863 13.042 1.00 0.00 H new ATOM 0 HA2 GLY A 13 47.085 -2.195 10.376 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.755 -1.365 11.883 1.00 0.00 H new ATOM 191 N GLY A 14 48.590 -0.240 9.899 1.00 0.00 N ATOM 192 CA GLY A 14 49.614 0.713 9.503 1.00 0.00 C ATOM 193 C GLY A 14 49.279 2.119 10.008 1.00 0.00 C ATOM 194 O GLY A 14 49.066 2.319 11.202 1.00 0.00 O ATOM 0 H GLY A 14 47.819 -0.338 9.238 1.00 0.00 H new ATOM 0 HA2 GLY A 14 50.580 0.401 9.900 1.00 0.00 H new ATOM 0 HA3 GLY A 14 49.705 0.725 8.417 1.00 0.00 H new ATOM 198 N GLU A 15 49.242 3.055 9.071 1.00 0.00 N ATOM 199 CA GLU A 15 48.936 4.436 9.405 1.00 0.00 C ATOM 200 C GLU A 15 49.205 5.344 8.204 1.00 0.00 C ATOM 201 O GLU A 15 49.672 4.883 7.164 1.00 0.00 O ATOM 202 CB GLU A 15 49.734 4.894 10.628 1.00 0.00 C ATOM 203 CG GLU A 15 48.801 5.341 11.755 1.00 0.00 C ATOM 204 CD GLU A 15 49.289 6.648 12.385 1.00 0.00 C ATOM 205 OE1 GLU A 15 49.639 7.558 11.604 1.00 0.00 O ATOM 206 OE2 GLU A 15 49.300 6.705 13.634 1.00 0.00 O ATOM 0 H GLU A 15 49.419 2.884 8.081 1.00 0.00 H new ATOM 0 HA GLU A 15 47.878 4.503 9.657 1.00 0.00 H new ATOM 0 HB2 GLU A 15 50.369 4.080 10.978 1.00 0.00 H new ATOM 0 HB3 GLU A 15 50.394 5.716 10.349 1.00 0.00 H new ATOM 0 HG2 GLU A 15 47.792 5.476 11.365 1.00 0.00 H new ATOM 0 HG3 GLU A 15 48.747 4.564 12.517 1.00 0.00 H new ATOM 332 N ASP A 22 48.741 20.259 11.259 1.00 0.00 N ATOM 333 CA ASP A 22 48.214 21.083 12.332 1.00 0.00 C ATOM 334 C ASP A 22 47.319 22.174 11.739 1.00 0.00 C ATOM 335 O ASP A 22 47.494 22.567 10.587 1.00 0.00 O ATOM 336 CB ASP A 22 49.342 21.766 13.108 1.00 0.00 C ATOM 337 CG ASP A 22 49.166 21.779 14.628 1.00 0.00 C ATOM 338 OD1 ASP A 22 48.226 22.463 15.085 1.00 0.00 O ATOM 339 OD2 ASP A 22 49.977 21.103 15.298 1.00 0.00 O ATOM 0 HA ASP A 22 47.652 20.438 13.007 1.00 0.00 H new ATOM 0 HB2 ASP A 22 50.281 21.266 12.870 1.00 0.00 H new ATOM 0 HB3 ASP A 22 49.432 22.795 12.759 1.00 0.00 H new ATOM 344 N ARG A 23 46.381 22.633 12.555 1.00 0.00 N ATOM 345 CA ARG A 23 45.459 23.670 12.126 1.00 0.00 C ATOM 346 C ARG A 23 46.205 24.989 11.913 1.00 0.00 C ATOM 347 O ARG A 23 45.628 25.962 11.430 1.00 0.00 O ATOM 348 CB ARG A 23 44.349 23.882 13.157 1.00 0.00 C ATOM 349 CG ARG A 23 43.236 22.845 12.986 1.00 0.00 C ATOM 350 CD ARG A 23 42.576 22.973 11.611 1.00 0.00 C ATOM 351 NE ARG A 23 41.152 23.346 11.767 1.00 0.00 N ATOM 352 CZ ARG A 23 40.289 23.457 10.748 1.00 0.00 C ATOM 353 NH1 ARG A 23 40.700 23.223 9.494 1.00 0.00 N ATOM 354 NH2 ARG A 23 39.016 23.800 10.982 1.00 0.00 N ATOM 0 H ARG A 23 46.240 22.305 13.511 1.00 0.00 H new ATOM 0 HA ARG A 23 45.010 23.346 11.187 1.00 0.00 H new ATOM 0 HB2 ARG A 23 44.764 23.813 14.163 1.00 0.00 H new ATOM 0 HB3 ARG A 23 43.936 24.885 13.051 1.00 0.00 H new ATOM 0 HG2 ARG A 23 43.647 21.842 13.105 1.00 0.00 H new ATOM 0 HG3 ARG A 23 42.487 22.977 13.767 1.00 0.00 H new ATOM 0 HD2 ARG A 23 43.095 23.726 11.018 1.00 0.00 H new ATOM 0 HD3 ARG A 23 42.657 22.030 11.070 1.00 0.00 H new ATOM 0 HE ARG A 23 40.806 23.530 12.709 1.00 0.00 H new ATOM 0 HH11 ARG A 23 41.669 22.961 9.316 1.00 0.00 H new ATOM 0 HH12 ARG A 23 40.043 23.307 8.718 1.00 0.00 H new ATOM 0 HH21 ARG A 23 38.703 23.977 11.936 1.00 0.00 H new ATOM 0 HH22 ARG A 23 38.360 23.884 10.206 1.00 0.00 H new ATOM 368 N ASP A 24 47.477 24.978 12.283 1.00 0.00 N ATOM 369 CA ASP A 24 48.309 26.161 12.139 1.00 0.00 C ATOM 370 C ASP A 24 49.637 25.769 11.489 1.00 0.00 C ATOM 371 O ASP A 24 50.648 26.444 11.677 1.00 0.00 O ATOM 372 CB ASP A 24 48.616 26.789 13.500 1.00 0.00 C ATOM 373 CG ASP A 24 48.013 28.176 13.724 1.00 0.00 C ATOM 374 OD1 ASP A 24 48.545 29.131 13.117 1.00 0.00 O ATOM 375 OD2 ASP A 24 47.033 28.252 14.495 1.00 0.00 O ATOM 0 H ASP A 24 47.952 24.169 12.682 1.00 0.00 H new ATOM 0 HA ASP A 24 47.768 26.880 11.524 1.00 0.00 H new ATOM 0 HB2 ASP A 24 48.253 26.121 14.281 1.00 0.00 H new ATOM 0 HB3 ASP A 24 49.698 26.857 13.616 1.00 0.00 H new ATOM 380 N GLN A 25 49.593 24.679 10.737 1.00 0.00 N ATOM 381 CA GLN A 25 50.780 24.189 10.058 1.00 0.00 C ATOM 382 C GLN A 25 50.582 24.235 8.542 1.00 0.00 C ATOM 383 O GLN A 25 49.542 23.816 8.035 1.00 0.00 O ATOM 384 CB GLN A 25 51.133 22.774 10.522 1.00 0.00 C ATOM 385 CG GLN A 25 52.468 22.320 9.930 1.00 0.00 C ATOM 386 CD GLN A 25 53.047 21.144 10.720 1.00 0.00 C ATOM 387 OE1 GLN A 25 52.984 21.090 11.936 1.00 0.00 O ATOM 388 NE2 GLN A 25 53.611 20.208 9.961 1.00 0.00 N ATOM 0 H GLN A 25 48.753 24.121 10.583 1.00 0.00 H new ATOM 0 HA GLN A 25 51.616 24.840 10.315 1.00 0.00 H new ATOM 0 HB2 GLN A 25 51.186 22.747 11.610 1.00 0.00 H new ATOM 0 HB3 GLN A 25 50.345 22.082 10.224 1.00 0.00 H new ATOM 0 HG2 GLN A 25 52.328 22.029 8.889 1.00 0.00 H new ATOM 0 HG3 GLN A 25 53.174 23.150 9.937 1.00 0.00 H new ATOM 0 HE21 GLN A 25 53.629 20.316 8.947 1.00 0.00 H new ATOM 0 HE22 GLN A 25 54.025 19.382 10.393 1.00 0.00 H new ATOM 397 N CYS A 26 51.595 24.748 7.859 1.00 0.00 N ATOM 398 CA CYS A 26 51.544 24.854 6.411 1.00 0.00 C ATOM 399 C CYS A 26 51.383 23.447 5.832 1.00 0.00 C ATOM 400 O CYS A 26 52.114 22.531 6.205 1.00 0.00 O ATOM 401 CB CYS A 26 52.779 25.563 5.852 1.00 0.00 C ATOM 402 SG CYS A 26 52.586 25.833 4.053 1.00 0.00 S ATOM 0 H CYS A 26 52.456 25.095 8.282 1.00 0.00 H new ATOM 0 HA CYS A 26 50.691 25.466 6.118 1.00 0.00 H new ATOM 0 HB2 CYS A 26 52.920 26.518 6.358 1.00 0.00 H new ATOM 0 HB3 CYS A 26 53.670 24.965 6.045 1.00 0.00 H new ATOM 0 HG CYS A 26 53.396 26.773 3.666 1.00 0.00 H new ATOM 407 N ALA A 27 50.422 23.320 4.928 1.00 0.00 N ATOM 408 CA ALA A 27 50.157 22.040 4.294 1.00 0.00 C ATOM 409 C ALA A 27 50.845 22.000 2.928 1.00 0.00 C ATOM 410 O ALA A 27 50.417 21.272 2.034 1.00 0.00 O ATOM 411 CB ALA A 27 48.645 21.825 4.191 1.00 0.00 C ATOM 0 H ALA A 27 49.818 24.082 4.620 1.00 0.00 H new ATOM 0 HA ALA A 27 50.563 21.224 4.892 1.00 0.00 H new ATOM 0 HB1 ALA A 27 48.446 20.865 3.715 1.00 0.00 H new ATOM 0 HB2 ALA A 27 48.207 21.833 5.189 1.00 0.00 H new ATOM 0 HB3 ALA A 27 48.204 22.624 3.595 1.00 0.00 H new ATOM 417 N TYR A 28 51.901 22.792 2.810 1.00 0.00 N ATOM 418 CA TYR A 28 52.654 22.855 1.569 1.00 0.00 C ATOM 419 C TYR A 28 54.126 22.510 1.802 1.00 0.00 C ATOM 420 O TYR A 28 54.618 21.503 1.297 1.00 0.00 O ATOM 421 CB TYR A 28 52.552 24.304 1.088 1.00 0.00 C ATOM 422 CG TYR A 28 53.092 24.530 -0.325 1.00 0.00 C ATOM 423 CD1 TYR A 28 54.448 24.440 -0.569 1.00 0.00 C ATOM 424 CD2 TYR A 28 52.224 24.824 -1.358 1.00 0.00 C ATOM 425 CE1 TYR A 28 54.955 24.653 -1.899 1.00 0.00 C ATOM 426 CE2 TYR A 28 52.732 25.037 -2.688 1.00 0.00 C ATOM 427 CZ TYR A 28 54.073 24.941 -2.893 1.00 0.00 C ATOM 428 OH TYR A 28 54.554 25.142 -4.149 1.00 0.00 O ATOM 0 H TYR A 28 52.253 23.395 3.553 1.00 0.00 H new ATOM 0 HA TYR A 28 52.258 22.144 0.843 1.00 0.00 H new ATOM 0 HB2 TYR A 28 51.508 24.614 1.121 1.00 0.00 H new ATOM 0 HB3 TYR A 28 53.097 24.945 1.781 1.00 0.00 H new ATOM 0 HD1 TYR A 28 55.128 24.210 0.238 1.00 0.00 H new ATOM 0 HD2 TYR A 28 51.163 24.894 -1.168 1.00 0.00 H new ATOM 0 HE1 TYR A 28 56.013 24.586 -2.103 1.00 0.00 H new ATOM 0 HE2 TYR A 28 52.064 25.268 -3.504 1.00 0.00 H new ATOM 0 HH TYR A 28 53.810 25.338 -4.757 1.00 0.00 H new ATOM 438 N CYS A 29 54.787 23.366 2.567 1.00 0.00 N ATOM 439 CA CYS A 29 56.193 23.165 2.873 1.00 0.00 C ATOM 440 C CYS A 29 56.293 22.429 4.211 1.00 0.00 C ATOM 441 O CYS A 29 57.372 21.982 4.599 1.00 0.00 O ATOM 442 CB CYS A 29 56.963 24.487 2.891 1.00 0.00 C ATOM 443 SG CYS A 29 56.272 25.597 4.170 1.00 0.00 S ATOM 0 H CYS A 29 54.375 24.201 2.984 1.00 0.00 H new ATOM 0 HA CYS A 29 56.655 22.562 2.091 1.00 0.00 H new ATOM 0 HB2 CYS A 29 58.018 24.300 3.092 1.00 0.00 H new ATOM 0 HB3 CYS A 29 56.904 24.965 1.913 1.00 0.00 H new ATOM 0 HG CYS A 29 54.980 25.661 4.037 1.00 0.00 H new ATOM 448 N LYS A 30 55.153 22.325 4.879 1.00 0.00 N ATOM 449 CA LYS A 30 55.099 21.651 6.165 1.00 0.00 C ATOM 450 C LYS A 30 55.718 22.552 7.235 1.00 0.00 C ATOM 451 O LYS A 30 56.166 22.070 8.275 1.00 0.00 O ATOM 452 CB LYS A 30 55.750 20.269 6.073 1.00 0.00 C ATOM 453 CG LYS A 30 54.689 19.167 6.015 1.00 0.00 C ATOM 454 CD LYS A 30 54.300 18.858 4.567 1.00 0.00 C ATOM 455 CE LYS A 30 52.779 18.821 4.405 1.00 0.00 C ATOM 456 NZ LYS A 30 52.259 17.466 4.698 1.00 0.00 N ATOM 0 H LYS A 30 54.260 22.696 4.554 1.00 0.00 H new ATOM 0 HA LYS A 30 54.064 21.472 6.458 1.00 0.00 H new ATOM 0 HB2 LYS A 30 56.381 20.218 5.186 1.00 0.00 H new ATOM 0 HB3 LYS A 30 56.398 20.110 6.935 1.00 0.00 H new ATOM 0 HG2 LYS A 30 55.070 18.265 6.494 1.00 0.00 H new ATOM 0 HG3 LYS A 30 53.806 19.477 6.575 1.00 0.00 H new ATOM 0 HD2 LYS A 30 54.722 19.613 3.904 1.00 0.00 H new ATOM 0 HD3 LYS A 30 54.725 17.899 4.269 1.00 0.00 H new ATOM 0 HE2 LYS A 30 52.318 19.547 5.075 1.00 0.00 H new ATOM 0 HE3 LYS A 30 52.508 19.109 3.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 51.225 17.459 4.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 52.685 16.781 4.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 52.501 17.205 5.675 1.00 0.00 H new ATOM 470 N GLU A 31 55.724 23.845 6.944 1.00 0.00 N ATOM 471 CA GLU A 31 56.281 24.818 7.868 1.00 0.00 C ATOM 472 C GLU A 31 55.197 25.323 8.823 1.00 0.00 C ATOM 473 O GLU A 31 54.239 25.964 8.395 1.00 0.00 O ATOM 474 CB GLU A 31 56.933 25.978 7.115 1.00 0.00 C ATOM 475 CG GLU A 31 58.203 25.520 6.395 1.00 0.00 C ATOM 476 CD GLU A 31 58.742 26.621 5.480 1.00 0.00 C ATOM 477 OE1 GLU A 31 58.904 27.752 5.987 1.00 0.00 O ATOM 478 OE2 GLU A 31 58.981 26.307 4.293 1.00 0.00 O ATOM 0 H GLU A 31 55.352 24.241 6.081 1.00 0.00 H new ATOM 0 HA GLU A 31 57.057 24.329 8.457 1.00 0.00 H new ATOM 0 HB2 GLU A 31 56.228 26.388 6.392 1.00 0.00 H new ATOM 0 HB3 GLU A 31 57.175 26.779 7.813 1.00 0.00 H new ATOM 0 HG2 GLU A 31 58.962 25.247 7.128 1.00 0.00 H new ATOM 0 HG3 GLU A 31 57.990 24.626 5.808 1.00 0.00 H new ATOM 485 N LYS A 32 55.387 25.016 10.097 1.00 0.00 N ATOM 486 CA LYS A 32 54.438 25.431 11.117 1.00 0.00 C ATOM 487 C LYS A 32 54.590 26.933 11.367 1.00 0.00 C ATOM 488 O LYS A 32 55.694 27.416 11.617 1.00 0.00 O ATOM 489 CB LYS A 32 54.597 24.579 12.377 1.00 0.00 C ATOM 490 CG LYS A 32 55.965 24.806 13.023 1.00 0.00 C ATOM 491 CD LYS A 32 56.754 23.498 13.110 1.00 0.00 C ATOM 492 CE LYS A 32 57.516 23.405 14.434 1.00 0.00 C ATOM 493 NZ LYS A 32 58.425 22.236 14.427 1.00 0.00 N ATOM 0 H LYS A 32 56.184 24.485 10.447 1.00 0.00 H new ATOM 0 HA LYS A 32 53.416 25.265 10.776 1.00 0.00 H new ATOM 0 HB2 LYS A 32 53.809 24.826 13.089 1.00 0.00 H new ATOM 0 HB3 LYS A 32 54.480 23.525 12.125 1.00 0.00 H new ATOM 0 HG2 LYS A 32 56.528 25.537 12.443 1.00 0.00 H new ATOM 0 HG3 LYS A 32 55.835 25.224 14.021 1.00 0.00 H new ATOM 0 HD2 LYS A 32 56.073 22.652 13.018 1.00 0.00 H new ATOM 0 HD3 LYS A 32 57.455 23.436 12.278 1.00 0.00 H new ATOM 0 HE2 LYS A 32 58.089 24.318 14.596 1.00 0.00 H new ATOM 0 HE3 LYS A 32 56.811 23.320 15.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 58.935 22.187 15.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 57.871 21.366 14.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 59.109 22.333 13.650 1.00 0.00 H new ATOM 507 N GLY A 33 53.465 27.630 11.292 1.00 0.00 N ATOM 508 CA GLY A 33 53.460 29.067 11.507 1.00 0.00 C ATOM 509 C GLY A 33 52.543 29.768 10.503 1.00 0.00 C ATOM 510 O GLY A 33 51.636 30.502 10.893 1.00 0.00 O ATOM 0 H GLY A 33 52.551 27.226 11.085 1.00 0.00 H new ATOM 0 HA2 GLY A 33 53.128 29.285 12.522 1.00 0.00 H new ATOM 0 HA3 GLY A 33 54.474 29.456 11.412 1.00 0.00 H new ATOM 514 N HIS A 34 52.812 29.518 9.230 1.00 0.00 N ATOM 515 CA HIS A 34 52.022 30.115 8.167 1.00 0.00 C ATOM 516 C HIS A 34 51.158 29.042 7.503 1.00 0.00 C ATOM 517 O HIS A 34 51.442 27.851 7.621 1.00 0.00 O ATOM 518 CB HIS A 34 52.921 30.853 7.172 1.00 0.00 C ATOM 519 CG HIS A 34 53.786 29.942 6.335 1.00 0.00 C ATOM 520 ND1 HIS A 34 55.113 29.684 6.635 1.00 0.00 N ATOM 521 CD2 HIS A 34 53.503 29.231 5.206 1.00 0.00 C ATOM 522 CE1 HIS A 34 55.595 28.855 5.722 1.00 0.00 C ATOM 523 NE2 HIS A 34 54.596 28.576 4.836 1.00 0.00 N ATOM 0 H HIS A 34 53.566 28.910 8.911 1.00 0.00 H new ATOM 0 HA HIS A 34 51.350 30.864 8.586 1.00 0.00 H new ATOM 0 HB2 HIS A 34 52.297 31.454 6.510 1.00 0.00 H new ATOM 0 HB3 HIS A 34 53.562 31.544 7.720 1.00 0.00 H new ATOM 0 HD1 HIS A 34 55.631 30.068 7.425 1.00 0.00 H new ATOM 0 HD2 HIS A 34 52.550 29.205 4.699 1.00 0.00 H new ATOM 0 HE1 HIS A 34 56.602 28.468 5.685 1.00 0.00 H new ATOM 531 N TRP A 35 50.121 29.502 6.819 1.00 0.00 N ATOM 532 CA TRP A 35 49.214 28.595 6.136 1.00 0.00 C ATOM 533 C TRP A 35 49.713 28.419 4.701 1.00 0.00 C ATOM 534 O TRP A 35 50.456 29.257 4.191 1.00 0.00 O ATOM 535 CB TRP A 35 47.773 29.104 6.209 1.00 0.00 C ATOM 536 CG TRP A 35 46.956 28.498 7.353 1.00 0.00 C ATOM 537 CD1 TRP A 35 47.278 28.432 8.651 1.00 0.00 C ATOM 538 CD2 TRP A 35 45.660 27.872 7.245 1.00 0.00 C ATOM 539 NE1 TRP A 35 46.290 27.812 9.387 1.00 0.00 N ATOM 540 CE2 TRP A 35 45.274 27.460 8.505 1.00 0.00 C ATOM 541 CE3 TRP A 35 44.842 27.660 6.122 1.00 0.00 C ATOM 542 CZ2 TRP A 35 44.060 26.811 8.761 1.00 0.00 C ATOM 543 CZ3 TRP A 35 43.632 27.010 6.395 1.00 0.00 C ATOM 544 CH2 TRP A 35 43.228 26.590 7.657 1.00 0.00 C ATOM 0 H TRP A 35 49.889 30.491 6.723 1.00 0.00 H new ATOM 0 HA TRP A 35 49.204 27.620 6.623 1.00 0.00 H new ATOM 0 HB2 TRP A 35 47.787 30.188 6.321 1.00 0.00 H new ATOM 0 HB3 TRP A 35 47.274 28.887 5.265 1.00 0.00 H new ATOM 0 HD1 TRP A 35 48.197 28.816 9.069 1.00 0.00 H new ATOM 0 HE1 TRP A 35 46.302 27.643 10.393 1.00 0.00 H new ATOM 0 HE3 TRP A 35 45.124 27.973 5.128 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 43.781 26.498 9.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 42.966 26.822 5.566 1.00 0.00 H new ATOM 0 HH2 TRP A 35 42.277 26.095 7.785 1.00 0.00 H new ATOM 555 N ALA A 36 49.286 27.324 4.089 1.00 0.00 N ATOM 556 CA ALA A 36 49.680 27.028 2.722 1.00 0.00 C ATOM 557 C ALA A 36 49.214 28.160 1.804 1.00 0.00 C ATOM 558 O ALA A 36 49.881 28.482 0.822 1.00 0.00 O ATOM 559 CB ALA A 36 49.109 25.670 2.309 1.00 0.00 C ATOM 0 H ALA A 36 48.671 26.631 4.515 1.00 0.00 H new ATOM 0 HA ALA A 36 50.765 26.964 2.641 1.00 0.00 H new ATOM 0 HB1 ALA A 36 49.404 25.448 1.284 1.00 0.00 H new ATOM 0 HB2 ALA A 36 49.494 24.896 2.973 1.00 0.00 H new ATOM 0 HB3 ALA A 36 48.021 25.697 2.375 1.00 0.00 H new ATOM 565 N LYS A 37 48.073 28.734 2.157 1.00 0.00 N ATOM 566 CA LYS A 37 47.510 29.822 1.377 1.00 0.00 C ATOM 567 C LYS A 37 48.423 31.045 1.484 1.00 0.00 C ATOM 568 O LYS A 37 48.245 32.023 0.759 1.00 0.00 O ATOM 569 CB LYS A 37 46.065 30.093 1.800 1.00 0.00 C ATOM 570 CG LYS A 37 45.238 28.807 1.783 1.00 0.00 C ATOM 571 CD LYS A 37 45.059 28.290 0.354 1.00 0.00 C ATOM 572 CE LYS A 37 44.277 26.975 0.340 1.00 0.00 C ATOM 573 NZ LYS A 37 45.166 25.847 -0.015 1.00 0.00 N ATOM 0 H LYS A 37 47.523 28.466 2.973 1.00 0.00 H new ATOM 0 HA LYS A 37 47.462 29.551 0.322 1.00 0.00 H new ATOM 0 HB2 LYS A 37 46.050 30.526 2.800 1.00 0.00 H new ATOM 0 HB3 LYS A 37 45.617 30.826 1.129 1.00 0.00 H new ATOM 0 HG2 LYS A 37 45.729 28.046 2.390 1.00 0.00 H new ATOM 0 HG3 LYS A 37 44.262 28.992 2.232 1.00 0.00 H new ATOM 0 HD2 LYS A 37 44.534 29.036 -0.243 1.00 0.00 H new ATOM 0 HD3 LYS A 37 46.035 28.142 -0.108 1.00 0.00 H new ATOM 0 HE2 LYS A 37 43.831 26.800 1.319 1.00 0.00 H new ATOM 0 HE3 LYS A 37 43.458 27.040 -0.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 44.619 24.962 -0.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 45.572 26.008 -0.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 45.933 25.776 0.684 1.00 0.00 H new ATOM 587 N ASP A 38 49.379 30.952 2.396 1.00 0.00 N ATOM 588 CA ASP A 38 50.320 32.038 2.609 1.00 0.00 C ATOM 589 C ASP A 38 51.746 31.486 2.583 1.00 0.00 C ATOM 590 O ASP A 38 52.651 32.064 3.183 1.00 0.00 O ATOM 591 CB ASP A 38 50.095 32.704 3.967 1.00 0.00 C ATOM 592 CG ASP A 38 50.255 34.226 3.977 1.00 0.00 C ATOM 593 OD1 ASP A 38 51.343 34.685 3.567 1.00 0.00 O ATOM 594 OD2 ASP A 38 49.285 34.897 4.392 1.00 0.00 O ATOM 0 H ASP A 38 49.522 30.140 2.997 1.00 0.00 H new ATOM 0 HA ASP A 38 50.170 32.773 1.818 1.00 0.00 H new ATOM 0 HB2 ASP A 38 49.091 32.457 4.314 1.00 0.00 H new ATOM 0 HB3 ASP A 38 50.795 32.276 4.685 1.00 0.00 H new ATOM 599 N CYS A 39 51.902 30.371 1.883 1.00 0.00 N ATOM 600 CA CYS A 39 53.203 29.732 1.773 1.00 0.00 C ATOM 601 C CYS A 39 54.084 30.593 0.865 1.00 0.00 C ATOM 602 O CYS A 39 53.645 31.032 -0.198 1.00 0.00 O ATOM 603 CB CYS A 39 53.086 28.297 1.260 1.00 0.00 C ATOM 604 SG CYS A 39 54.707 27.456 1.379 1.00 0.00 S ATOM 0 H CYS A 39 51.149 29.894 1.387 1.00 0.00 H new ATOM 0 HA CYS A 39 53.661 29.659 2.760 1.00 0.00 H new ATOM 0 HB2 CYS A 39 52.341 27.754 1.842 1.00 0.00 H new ATOM 0 HB3 CYS A 39 52.743 28.299 0.225 1.00 0.00 H new ATOM 0 HG CYS A 39 54.661 26.332 0.728 1.00 0.00 H new ATOM 609 N PRO A 40 55.344 30.814 1.328 1.00 0.00 N ATOM 610 CA PRO A 40 56.290 31.615 0.569 1.00 0.00 C ATOM 611 C PRO A 40 56.831 30.833 -0.630 1.00 0.00 C ATOM 612 O PRO A 40 57.677 31.332 -1.370 1.00 0.00 O ATOM 613 CB PRO A 40 57.372 31.995 1.567 1.00 0.00 C ATOM 614 CG PRO A 40 57.237 31.016 2.723 1.00 0.00 C ATOM 615 CD PRO A 40 55.897 30.310 2.581 1.00 0.00 C ATOM 0 HA PRO A 40 55.835 32.506 0.136 1.00 0.00 H new ATOM 0 HB2 PRO A 40 58.361 31.930 1.114 1.00 0.00 H new ATOM 0 HB3 PRO A 40 57.245 33.022 1.909 1.00 0.00 H new ATOM 0 HG2 PRO A 40 58.053 30.293 2.709 1.00 0.00 H new ATOM 0 HG3 PRO A 40 57.293 31.541 3.677 1.00 0.00 H new ATOM 0 HD2 PRO A 40 56.021 29.227 2.552 1.00 0.00 H new ATOM 0 HD3 PRO A 40 55.241 30.533 3.422 1.00 0.00 H new ATOM 623 N LYS A 41 56.320 29.621 -0.785 1.00 0.00 N ATOM 624 CA LYS A 41 56.742 28.766 -1.881 1.00 0.00 C ATOM 625 C LYS A 41 55.869 29.047 -3.106 1.00 0.00 C ATOM 626 O LYS A 41 56.297 28.833 -4.239 1.00 0.00 O ATOM 627 CB LYS A 41 56.738 27.298 -1.448 1.00 0.00 C ATOM 628 CG LYS A 41 58.011 26.587 -1.910 1.00 0.00 C ATOM 629 CD LYS A 41 58.501 25.598 -0.851 1.00 0.00 C ATOM 630 CE LYS A 41 58.767 26.306 0.479 1.00 0.00 C ATOM 631 NZ LYS A 41 59.712 25.521 1.305 1.00 0.00 N ATOM 0 H LYS A 41 55.617 29.211 -0.170 1.00 0.00 H new ATOM 0 HA LYS A 41 57.771 28.989 -2.163 1.00 0.00 H new ATOM 0 HB2 LYS A 41 56.656 27.235 -0.363 1.00 0.00 H new ATOM 0 HB3 LYS A 41 55.865 26.795 -1.864 1.00 0.00 H new ATOM 0 HG2 LYS A 41 57.819 26.059 -2.844 1.00 0.00 H new ATOM 0 HG3 LYS A 41 58.789 27.323 -2.114 1.00 0.00 H new ATOM 0 HD2 LYS A 41 57.757 24.815 -0.708 1.00 0.00 H new ATOM 0 HD3 LYS A 41 59.413 25.112 -1.197 1.00 0.00 H new ATOM 0 HE2 LYS A 41 59.176 27.299 0.293 1.00 0.00 H new ATOM 0 HE3 LYS A 41 57.830 26.443 1.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 59.534 25.711 2.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 59.579 24.507 1.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 60.688 25.792 1.069 1.00 0.00 H new ATOM 667 N PRO A 43 54.766 29.783 -6.109 1.00 0.00 N ATOM 668 CA PRO A 43 55.470 30.335 -7.255 1.00 0.00 C ATOM 669 C PRO A 43 54.541 31.211 -8.099 1.00 0.00 C ATOM 670 O PRO A 43 54.883 32.345 -8.428 1.00 0.00 O ATOM 671 CB PRO A 43 55.995 29.126 -8.012 1.00 0.00 C ATOM 672 CG PRO A 43 55.179 27.940 -7.524 1.00 0.00 C ATOM 673 CD PRO A 43 54.444 28.368 -6.264 1.00 0.00 C ATOM 0 HA PRO A 43 56.288 30.996 -6.969 1.00 0.00 H new ATOM 0 HB2 PRO A 43 55.883 29.260 -9.088 1.00 0.00 H new ATOM 0 HB3 PRO A 43 57.057 28.975 -7.818 1.00 0.00 H new ATOM 0 HG2 PRO A 43 54.471 27.622 -8.290 1.00 0.00 H new ATOM 0 HG3 PRO A 43 55.828 27.089 -7.317 1.00 0.00 H new ATOM 0 HD2 PRO A 43 53.369 28.215 -6.361 1.00 0.00 H new ATOM 0 HD3 PRO A 43 54.771 27.791 -5.399 1.00 0.00 H new ATOM 681 N ARG A 44 53.385 30.651 -8.423 1.00 0.00 N ATOM 682 CA ARG A 44 52.405 31.368 -9.222 1.00 0.00 C ATOM 683 C ARG A 44 51.773 32.494 -8.401 1.00 0.00 C ATOM 684 O ARG A 44 50.752 32.293 -7.746 1.00 0.00 O ATOM 685 CB ARG A 44 51.303 30.427 -9.716 1.00 0.00 C ATOM 686 CG ARG A 44 50.636 30.980 -10.976 1.00 0.00 C ATOM 687 CD ARG A 44 49.944 29.865 -11.765 1.00 0.00 C ATOM 688 NE ARG A 44 48.488 30.122 -11.829 1.00 0.00 N ATOM 689 CZ ARG A 44 47.616 29.745 -10.884 1.00 0.00 C ATOM 690 NH1 ARG A 44 48.047 29.094 -9.795 1.00 0.00 N ATOM 691 NH2 ARG A 44 46.312 30.019 -11.027 1.00 0.00 N ATOM 0 H ARG A 44 53.105 29.710 -8.147 1.00 0.00 H new ATOM 0 HA ARG A 44 52.923 31.788 -10.084 1.00 0.00 H new ATOM 0 HB2 ARG A 44 51.725 29.444 -9.925 1.00 0.00 H new ATOM 0 HB3 ARG A 44 50.556 30.293 -8.933 1.00 0.00 H new ATOM 0 HG2 ARG A 44 49.907 31.742 -10.701 1.00 0.00 H new ATOM 0 HG3 ARG A 44 51.383 31.465 -11.604 1.00 0.00 H new ATOM 0 HD2 ARG A 44 50.357 29.810 -12.772 1.00 0.00 H new ATOM 0 HD3 ARG A 44 50.132 28.902 -11.291 1.00 0.00 H new ATOM 0 HE ARG A 44 48.125 30.617 -12.644 1.00 0.00 H new ATOM 0 HH11 ARG A 44 49.039 28.885 -9.685 1.00 0.00 H new ATOM 0 HH12 ARG A 44 47.383 28.807 -9.076 1.00 0.00 H new ATOM 0 HH21 ARG A 44 45.983 30.515 -11.855 1.00 0.00 H new ATOM 0 HH22 ARG A 44 45.649 29.732 -10.307 1.00 0.00 H new ATOM 705 N GLY A 45 52.407 33.655 -8.464 1.00 0.00 N ATOM 706 CA GLY A 45 51.920 34.815 -7.735 1.00 0.00 C ATOM 707 C GLY A 45 51.861 36.046 -8.641 1.00 0.00 C ATOM 708 O GLY A 45 52.551 36.108 -9.658 1.00 0.00 O ATOM 0 H GLY A 45 53.254 33.818 -9.008 1.00 0.00 H new ATOM 0 HA2 GLY A 45 50.928 34.607 -7.333 1.00 0.00 H new ATOM 0 HA3 GLY A 45 52.573 35.015 -6.885 1.00 0.00 H new ATOM 712 N PRO A 46 51.007 37.022 -8.229 1.00 0.00 N ATOM 713 CA PRO A 46 50.227 36.868 -7.013 1.00 0.00 C ATOM 714 C PRO A 46 49.065 35.894 -7.225 1.00 0.00 C ATOM 715 O PRO A 46 48.687 35.165 -6.310 1.00 0.00 O ATOM 716 CB PRO A 46 49.766 38.274 -6.662 1.00 0.00 C ATOM 717 CG PRO A 46 49.911 39.091 -7.935 1.00 0.00 C ATOM 718 CD PRO A 46 50.763 38.292 -8.907 1.00 0.00 C ATOM 0 HA PRO A 46 50.804 36.435 -6.196 1.00 0.00 H new ATOM 0 HB2 PRO A 46 48.732 38.271 -6.316 1.00 0.00 H new ATOM 0 HB3 PRO A 46 50.370 38.694 -5.858 1.00 0.00 H new ATOM 0 HG2 PRO A 46 48.933 39.300 -8.368 1.00 0.00 H new ATOM 0 HG3 PRO A 46 50.377 40.053 -7.720 1.00 0.00 H new ATOM 0 HD2 PRO A 46 50.247 38.142 -9.855 1.00 0.00 H new ATOM 0 HD3 PRO A 46 51.697 38.807 -9.131 1.00 0.00 H new ATOM 726 N ARG A 47 48.534 35.914 -8.439 1.00 0.00 N ATOM 727 CA ARG A 47 47.424 35.042 -8.784 1.00 0.00 C ATOM 728 C ARG A 47 47.139 35.112 -10.285 1.00 0.00 C ATOM 729 O ARG A 47 46.877 36.188 -10.821 1.00 0.00 O ATOM 730 CB ARG A 47 46.160 35.429 -8.013 1.00 0.00 C ATOM 731 CG ARG A 47 45.409 34.186 -7.532 1.00 0.00 C ATOM 732 CD ARG A 47 44.256 34.568 -6.600 1.00 0.00 C ATOM 733 NE ARG A 47 43.566 33.349 -6.123 1.00 0.00 N ATOM 734 CZ ARG A 47 42.772 33.309 -5.045 1.00 0.00 C ATOM 735 NH1 ARG A 47 42.562 34.420 -4.325 1.00 0.00 N ATOM 736 NH2 ARG A 47 42.187 32.158 -4.685 1.00 0.00 N ATOM 0 H ARG A 47 48.852 36.520 -9.195 1.00 0.00 H new ATOM 0 HA ARG A 47 47.705 34.025 -8.512 1.00 0.00 H new ATOM 0 HB2 ARG A 47 46.427 36.050 -7.158 1.00 0.00 H new ATOM 0 HB3 ARG A 47 45.509 36.027 -8.651 1.00 0.00 H new ATOM 0 HG2 ARG A 47 45.021 33.636 -8.390 1.00 0.00 H new ATOM 0 HG3 ARG A 47 46.097 33.520 -7.011 1.00 0.00 H new ATOM 0 HD2 ARG A 47 44.637 35.136 -5.751 1.00 0.00 H new ATOM 0 HD3 ARG A 47 43.551 35.213 -7.125 1.00 0.00 H new ATOM 0 HE ARG A 47 43.704 32.485 -6.648 1.00 0.00 H new ATOM 0 HH11 ARG A 47 43.007 35.296 -4.598 1.00 0.00 H new ATOM 0 HH12 ARG A 47 41.957 34.389 -3.504 1.00 0.00 H new ATOM 0 HH21 ARG A 47 42.346 31.312 -5.232 1.00 0.00 H new ATOM 0 HH22 ARG A 47 41.582 32.128 -3.864 1.00 0.00 H new ATOM 750 N GLY A 48 47.202 33.952 -10.922 1.00 0.00 N ATOM 751 CA GLY A 48 46.954 33.868 -12.351 1.00 0.00 C ATOM 752 C GLY A 48 45.729 32.999 -12.645 1.00 0.00 C ATOM 753 O GLY A 48 45.838 31.777 -12.738 1.00 0.00 O ATOM 0 H GLY A 48 47.421 33.062 -10.474 1.00 0.00 H new ATOM 0 HA2 GLY A 48 46.801 34.868 -12.756 1.00 0.00 H new ATOM 0 HA3 GLY A 48 47.828 33.452 -12.852 1.00 0.00 H new ATOM 757 N PRO A 49 44.562 33.682 -12.788 1.00 0.00 N ATOM 758 CA PRO A 49 43.317 32.986 -13.070 1.00 0.00 C ATOM 759 C PRO A 49 43.266 32.524 -14.528 1.00 0.00 C ATOM 760 O PRO A 49 43.815 33.182 -15.411 1.00 0.00 O ATOM 761 CB PRO A 49 42.223 33.982 -12.723 1.00 0.00 C ATOM 762 CG PRO A 49 42.890 35.346 -12.704 1.00 0.00 C ATOM 763 CD PRO A 49 44.395 35.129 -12.685 1.00 0.00 C ATOM 0 HA PRO A 49 43.204 32.072 -12.487 1.00 0.00 H new ATOM 0 HB2 PRO A 49 41.419 33.951 -13.459 1.00 0.00 H new ATOM 0 HB3 PRO A 49 41.778 33.752 -11.755 1.00 0.00 H new ATOM 0 HG2 PRO A 49 42.599 35.925 -13.580 1.00 0.00 H new ATOM 0 HG3 PRO A 49 42.575 35.913 -11.828 1.00 0.00 H new ATOM 0 HD2 PRO A 49 44.880 35.644 -13.515 1.00 0.00 H new ATOM 0 HD3 PRO A 49 44.839 35.515 -11.767 1.00 0.00 H new ATOM 771 N ARG A 50 42.602 31.397 -14.736 1.00 0.00 N ATOM 772 CA ARG A 50 42.471 30.840 -16.071 1.00 0.00 C ATOM 773 C ARG A 50 41.033 30.991 -16.571 1.00 0.00 C ATOM 774 O ARG A 50 40.113 30.392 -16.016 1.00 0.00 O ATOM 775 CB ARG A 50 42.859 29.360 -16.091 1.00 0.00 C ATOM 776 CG ARG A 50 43.829 29.062 -17.237 1.00 0.00 C ATOM 777 CD ARG A 50 43.094 29.013 -18.578 1.00 0.00 C ATOM 778 NE ARG A 50 44.071 29.000 -19.689 1.00 0.00 N ATOM 779 CZ ARG A 50 43.794 29.404 -20.937 1.00 0.00 C ATOM 780 NH1 ARG A 50 42.569 29.853 -21.240 1.00 0.00 N ATOM 781 NH2 ARG A 50 44.744 29.358 -21.883 1.00 0.00 N ATOM 0 H ARG A 50 42.148 30.854 -14.001 1.00 0.00 H new ATOM 0 HA ARG A 50 43.146 31.389 -16.727 1.00 0.00 H new ATOM 0 HB2 ARG A 50 43.319 29.088 -15.141 1.00 0.00 H new ATOM 0 HB3 ARG A 50 41.964 28.747 -16.199 1.00 0.00 H new ATOM 0 HG2 ARG A 50 44.604 29.828 -17.271 1.00 0.00 H new ATOM 0 HG3 ARG A 50 44.329 28.110 -17.057 1.00 0.00 H new ATOM 0 HD2 ARG A 50 42.465 28.124 -18.625 1.00 0.00 H new ATOM 0 HD3 ARG A 50 42.434 29.876 -18.673 1.00 0.00 H new ATOM 0 HE ARG A 50 45.014 28.663 -19.493 1.00 0.00 H new ATOM 0 HH11 ARG A 50 41.846 29.888 -20.521 1.00 0.00 H new ATOM 0 HH12 ARG A 50 42.359 30.160 -22.190 1.00 0.00 H new ATOM 0 HH21 ARG A 50 45.677 29.016 -21.653 1.00 0.00 H new ATOM 0 HH22 ARG A 50 44.533 29.665 -22.833 1.00 0.00 H new ATOM 795 N PRO A 51 40.880 31.814 -17.642 1.00 0.00 N ATOM 796 CA PRO A 51 39.569 32.052 -18.223 1.00 0.00 C ATOM 797 C PRO A 51 39.106 30.844 -19.042 1.00 0.00 C ATOM 798 O PRO A 51 39.818 29.846 -19.139 1.00 0.00 O ATOM 799 CB PRO A 51 39.731 33.310 -19.060 1.00 0.00 C ATOM 800 CG PRO A 51 41.226 33.467 -19.291 1.00 0.00 C ATOM 801 CD PRO A 51 41.946 32.541 -18.326 1.00 0.00 C ATOM 0 HA PRO A 51 38.793 32.189 -17.470 1.00 0.00 H new ATOM 0 HB2 PRO A 51 39.197 33.221 -20.006 1.00 0.00 H new ATOM 0 HB3 PRO A 51 39.322 34.178 -18.543 1.00 0.00 H new ATOM 0 HG2 PRO A 51 41.481 33.218 -20.321 1.00 0.00 H new ATOM 0 HG3 PRO A 51 41.531 34.501 -19.128 1.00 0.00 H new ATOM 0 HD2 PRO A 51 42.613 31.860 -18.854 1.00 0.00 H new ATOM 0 HD3 PRO A 51 42.558 33.103 -17.620 1.00 0.00 H new ATOM 809 N GLN A 52 37.917 30.976 -19.609 1.00 0.00 N ATOM 810 CA GLN A 52 37.350 29.909 -20.417 1.00 0.00 C ATOM 811 C GLN A 52 36.193 30.441 -21.264 1.00 0.00 C ATOM 812 O GLN A 52 35.631 31.493 -20.964 1.00 0.00 O ATOM 813 CB GLN A 52 36.895 28.740 -19.540 1.00 0.00 C ATOM 814 CG GLN A 52 35.755 29.164 -18.611 1.00 0.00 C ATOM 815 CD GLN A 52 35.061 27.943 -18.003 1.00 0.00 C ATOM 816 OE1 GLN A 52 35.660 26.905 -17.776 1.00 0.00 O ATOM 817 NE2 GLN A 52 33.767 28.125 -17.754 1.00 0.00 N ATOM 0 H GLN A 52 37.330 31.806 -19.525 1.00 0.00 H new ATOM 0 HA GLN A 52 38.125 29.538 -21.088 1.00 0.00 H new ATOM 0 HB2 GLN A 52 36.567 27.914 -20.171 1.00 0.00 H new ATOM 0 HB3 GLN A 52 37.735 28.376 -18.948 1.00 0.00 H new ATOM 0 HG2 GLN A 52 36.146 29.798 -17.815 1.00 0.00 H new ATOM 0 HG3 GLN A 52 35.031 29.760 -19.167 1.00 0.00 H new ATOM 0 HE21 GLN A 52 33.327 29.020 -17.968 1.00 0.00 H new ATOM 0 HE22 GLN A 52 33.214 27.369 -17.349 1.00 0.00 H new ATOM 826 N THR A 53 35.871 29.690 -22.307 1.00 0.00 N ATOM 827 CA THR A 53 34.791 30.073 -23.200 1.00 0.00 C ATOM 828 C THR A 53 34.224 28.843 -23.911 1.00 0.00 C ATOM 829 O THR A 53 34.227 28.774 -25.139 1.00 0.00 O ATOM 830 CB THR A 53 35.327 31.136 -24.161 1.00 0.00 C ATOM 831 OG1 THR A 53 34.207 31.460 -24.981 1.00 0.00 O ATOM 832 CG2 THR A 53 36.356 30.573 -25.143 1.00 0.00 C ATOM 0 H THR A 53 36.339 28.818 -22.554 1.00 0.00 H new ATOM 0 HA THR A 53 33.956 30.504 -22.648 1.00 0.00 H new ATOM 0 HB THR A 53 35.777 31.947 -23.589 1.00 0.00 H new ATOM 0 HG1 THR A 53 33.879 30.649 -25.422 1.00 0.00 H new ATOM 0 HG21 THR A 53 36.704 31.369 -25.802 1.00 0.00 H new ATOM 0 HG22 THR A 53 37.202 30.165 -24.590 1.00 0.00 H new ATOM 0 HG23 THR A 53 35.897 29.784 -25.738 1.00 0.00 H new ATOM 840 N SER A 54 33.752 27.901 -23.108 1.00 0.00 N ATOM 841 CA SER A 54 33.183 26.675 -23.645 1.00 0.00 C ATOM 842 C SER A 54 32.452 25.910 -22.540 1.00 0.00 C ATOM 843 O SER A 54 32.667 26.166 -21.356 1.00 0.00 O ATOM 844 CB SER A 54 34.265 25.795 -24.273 1.00 0.00 C ATOM 845 OG SER A 54 33.961 25.457 -25.624 1.00 0.00 O ATOM 0 H SER A 54 33.752 27.961 -22.090 1.00 0.00 H new ATOM 0 HA SER A 54 32.471 26.942 -24.426 1.00 0.00 H new ATOM 0 HB2 SER A 54 35.222 26.315 -24.236 1.00 0.00 H new ATOM 0 HB3 SER A 54 34.375 24.883 -23.687 1.00 0.00 H new ATOM 0 HG SER A 54 34.677 24.896 -25.990 1.00 0.00 H new