USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=9 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= -2.15! USER MOD Set 1.2: A 29 CYS SG : rot -54:sc= -9.09! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -7.02! C(o=-20!,f=-20!) USER MOD Set 1.4: A 39 CYS SG : rot -167:sc= -1.87! USER MOD Single : A 8 LYS NZ :NH3+ 154:sc= -0.0569 (180deg=-0.334) USER MOD Single : A 9 GLN : amide:sc= -1.46! C(o=-1.5!,f=-6.7!) USER MOD Single : A 12 GLN : amide:sc= -0.0597 K(o=-0.06,f=-1.5) USER MOD Single : A 25 GLN : amide:sc= -2.18! C(o=-2.2!,f=-2.6!) 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+ -110:sc= 0 (180deg=-0.038) USER MOD Single : A 52 GLN : amide:sc=-0.00117 X(o=-0.0012,f=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 58:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 8 69.514 17.603 0.725 1.00 0.00 N ATOM 93 CA LYS A 8 69.572 16.772 1.917 1.00 0.00 C ATOM 94 C LYS A 8 68.161 16.604 2.485 1.00 0.00 C ATOM 95 O LYS A 8 67.684 17.455 3.235 1.00 0.00 O ATOM 96 CB LYS A 8 70.574 17.345 2.921 1.00 0.00 C ATOM 97 CG LYS A 8 70.577 16.532 4.217 1.00 0.00 C ATOM 98 CD LYS A 8 71.517 15.329 4.108 1.00 0.00 C ATOM 99 CE LYS A 8 70.925 14.105 4.809 1.00 0.00 C ATOM 100 NZ LYS A 8 69.745 13.605 4.070 1.00 0.00 N ATOM 0 HA LYS A 8 69.938 15.776 1.669 1.00 0.00 H new ATOM 0 HB2 LYS A 8 71.573 17.344 2.484 1.00 0.00 H new ATOM 0 HB3 LYS A 8 70.323 18.383 3.139 1.00 0.00 H new ATOM 0 HG2 LYS A 8 70.887 17.166 5.048 1.00 0.00 H new ATOM 0 HG3 LYS A 8 69.566 16.189 4.438 1.00 0.00 H new ATOM 0 HD2 LYS A 8 71.698 15.099 3.058 1.00 0.00 H new ATOM 0 HD3 LYS A 8 72.482 15.575 4.552 1.00 0.00 H new ATOM 0 HE2 LYS A 8 71.677 13.319 4.879 1.00 0.00 H new ATOM 0 HE3 LYS A 8 70.640 14.365 5.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 69.621 12.590 4.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 68.897 14.121 4.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 69.886 13.752 3.050 1.00 0.00 H new ATOM 114 N GLN A 9 67.532 15.501 2.105 1.00 0.00 N ATOM 115 CA GLN A 9 66.186 15.211 2.566 1.00 0.00 C ATOM 116 C GLN A 9 66.042 13.720 2.879 1.00 0.00 C ATOM 117 O GLN A 9 66.928 12.928 2.564 1.00 0.00 O ATOM 118 CB GLN A 9 65.145 15.658 1.539 1.00 0.00 C ATOM 119 CG GLN A 9 64.919 17.170 1.611 1.00 0.00 C ATOM 120 CD GLN A 9 64.057 17.538 2.820 1.00 0.00 C ATOM 121 OE1 GLN A 9 63.492 16.692 3.493 1.00 0.00 O ATOM 122 NE2 GLN A 9 63.989 18.845 3.058 1.00 0.00 N ATOM 0 H GLN A 9 67.931 14.798 1.483 1.00 0.00 H new ATOM 0 HA GLN A 9 66.008 15.774 3.482 1.00 0.00 H new ATOM 0 HB2 GLN A 9 65.476 15.383 0.537 1.00 0.00 H new ATOM 0 HB3 GLN A 9 64.205 15.137 1.718 1.00 0.00 H new ATOM 0 HG2 GLN A 9 65.879 17.682 1.675 1.00 0.00 H new ATOM 0 HG3 GLN A 9 64.435 17.513 0.697 1.00 0.00 H new ATOM 0 HE21 GLN A 9 64.487 19.500 2.455 1.00 0.00 H new ATOM 0 HE22 GLN A 9 63.439 19.192 3.844 1.00 0.00 H new ATOM 131 N ASP A 10 64.918 13.383 3.495 1.00 0.00 N ATOM 132 CA ASP A 10 64.646 12.001 3.853 1.00 0.00 C ATOM 133 C ASP A 10 63.169 11.854 4.218 1.00 0.00 C ATOM 134 O ASP A 10 62.671 12.554 5.099 1.00 0.00 O ATOM 135 CB ASP A 10 65.478 11.572 5.064 1.00 0.00 C ATOM 136 CG ASP A 10 65.400 12.514 6.268 1.00 0.00 C ATOM 137 OD1 ASP A 10 65.969 13.622 6.160 1.00 0.00 O ATOM 138 OD2 ASP A 10 64.773 12.104 7.268 1.00 0.00 O ATOM 0 H ASP A 10 64.185 14.043 3.755 1.00 0.00 H new ATOM 0 HA ASP A 10 64.903 11.375 2.999 1.00 0.00 H new ATOM 0 HB2 ASP A 10 65.153 10.580 5.376 1.00 0.00 H new ATOM 0 HB3 ASP A 10 66.520 11.484 4.757 1.00 0.00 H new ATOM 143 N ARG A 11 62.508 10.940 3.524 1.00 0.00 N ATOM 144 CA ARG A 11 61.096 10.692 3.764 1.00 0.00 C ATOM 145 C ARG A 11 60.603 9.538 2.889 1.00 0.00 C ATOM 146 O ARG A 11 60.976 9.437 1.722 1.00 0.00 O ATOM 147 CB ARG A 11 60.261 11.940 3.470 1.00 0.00 C ATOM 148 CG ARG A 11 60.363 12.334 1.996 1.00 0.00 C ATOM 149 CD ARG A 11 60.864 13.772 1.845 1.00 0.00 C ATOM 150 NE ARG A 11 59.741 14.719 2.018 1.00 0.00 N ATOM 151 CZ ARG A 11 59.864 15.941 2.555 1.00 0.00 C ATOM 152 NH1 ARG A 11 61.061 16.369 2.976 1.00 0.00 N ATOM 153 NH2 ARG A 11 58.789 16.733 2.673 1.00 0.00 N ATOM 0 H ARG A 11 62.924 10.361 2.794 1.00 0.00 H new ATOM 0 HA ARG A 11 60.979 10.430 4.815 1.00 0.00 H new ATOM 0 HB2 ARG A 11 59.219 11.754 3.729 1.00 0.00 H new ATOM 0 HB3 ARG A 11 60.602 12.765 4.095 1.00 0.00 H new ATOM 0 HG2 ARG A 11 61.040 11.653 1.480 1.00 0.00 H new ATOM 0 HG3 ARG A 11 59.387 12.234 1.521 1.00 0.00 H new ATOM 0 HD2 ARG A 11 61.639 13.975 2.584 1.00 0.00 H new ATOM 0 HD3 ARG A 11 61.317 13.907 0.863 1.00 0.00 H new ATOM 0 HE ARG A 11 58.815 14.424 1.709 1.00 0.00 H new ATOM 0 HH11 ARG A 11 61.878 15.765 2.888 1.00 0.00 H new ATOM 0 HH12 ARG A 11 61.155 17.299 3.385 1.00 0.00 H new ATOM 0 HH21 ARG A 11 57.877 16.406 2.354 1.00 0.00 H new ATOM 0 HH22 ARG A 11 58.883 17.663 3.082 1.00 0.00 H new ATOM 167 N GLN A 12 59.772 8.698 3.488 1.00 0.00 N ATOM 168 CA GLN A 12 59.223 7.556 2.777 1.00 0.00 C ATOM 169 C GLN A 12 57.694 7.590 2.817 1.00 0.00 C ATOM 170 O GLN A 12 57.038 7.433 1.788 1.00 0.00 O ATOM 171 CB GLN A 12 59.757 6.244 3.354 1.00 0.00 C ATOM 172 CG GLN A 12 59.520 5.082 2.386 1.00 0.00 C ATOM 173 CD GLN A 12 60.570 5.075 1.272 1.00 0.00 C ATOM 174 OE1 GLN A 12 61.421 5.943 1.181 1.00 0.00 O ATOM 175 NE2 GLN A 12 60.459 4.048 0.433 1.00 0.00 N ATOM 0 H GLN A 12 59.466 8.785 4.457 1.00 0.00 H new ATOM 0 HA GLN A 12 59.541 7.614 1.736 1.00 0.00 H new ATOM 0 HB2 GLN A 12 60.823 6.340 3.558 1.00 0.00 H new ATOM 0 HB3 GLN A 12 59.268 6.035 4.305 1.00 0.00 H new ATOM 0 HG2 GLN A 12 59.555 4.138 2.930 1.00 0.00 H new ATOM 0 HG3 GLN A 12 58.524 5.163 1.951 1.00 0.00 H new ATOM 0 HE21 GLN A 12 59.722 3.356 0.568 1.00 0.00 H new ATOM 0 HE22 GLN A 12 61.111 3.952 -0.345 1.00 0.00 H new ATOM 184 N GLY A 13 57.170 7.796 4.016 1.00 0.00 N ATOM 185 CA GLY A 13 55.730 7.853 4.204 1.00 0.00 C ATOM 186 C GLY A 13 55.336 7.331 5.587 1.00 0.00 C ATOM 187 O GLY A 13 56.181 7.210 6.472 1.00 0.00 O ATOM 0 H GLY A 13 57.717 7.926 4.867 1.00 0.00 H new ATOM 0 HA2 GLY A 13 55.385 8.880 4.087 1.00 0.00 H new ATOM 0 HA3 GLY A 13 55.235 7.261 3.434 1.00 0.00 H new ATOM 191 N GLY A 14 54.053 7.034 5.730 1.00 0.00 N ATOM 192 CA GLY A 14 53.536 6.528 6.990 1.00 0.00 C ATOM 193 C GLY A 14 52.400 7.410 7.510 1.00 0.00 C ATOM 194 O GLY A 14 52.071 8.428 6.903 1.00 0.00 O ATOM 0 H GLY A 14 53.355 7.134 4.993 1.00 0.00 H new ATOM 0 HA2 GLY A 14 53.177 5.508 6.856 1.00 0.00 H new ATOM 0 HA3 GLY A 14 54.338 6.490 7.727 1.00 0.00 H new ATOM 198 N GLU A 15 51.831 6.987 8.630 1.00 0.00 N ATOM 199 CA GLU A 15 50.738 7.726 9.240 1.00 0.00 C ATOM 200 C GLU A 15 49.871 8.378 8.161 1.00 0.00 C ATOM 201 O GLU A 15 50.134 9.505 7.745 1.00 0.00 O ATOM 202 CB GLU A 15 51.265 8.770 10.225 1.00 0.00 C ATOM 203 CG GLU A 15 52.381 9.606 9.594 1.00 0.00 C ATOM 204 CD GLU A 15 53.724 8.876 9.676 1.00 0.00 C ATOM 205 OE1 GLU A 15 54.079 8.466 10.803 1.00 0.00 O ATOM 206 OE2 GLU A 15 54.364 8.744 8.611 1.00 0.00 O ATOM 0 H GLU A 15 52.106 6.142 9.131 1.00 0.00 H new ATOM 0 HA GLU A 15 50.120 7.025 9.801 1.00 0.00 H new ATOM 0 HB2 GLU A 15 50.450 9.423 10.539 1.00 0.00 H new ATOM 0 HB3 GLU A 15 51.639 8.274 11.120 1.00 0.00 H new ATOM 0 HG2 GLU A 15 52.139 9.815 8.552 1.00 0.00 H new ATOM 0 HG3 GLU A 15 52.453 10.567 10.103 1.00 0.00 H new ATOM 332 N ASP A 22 48.553 20.337 11.106 1.00 0.00 N ATOM 333 CA ASP A 22 48.084 21.152 12.214 1.00 0.00 C ATOM 334 C ASP A 22 47.275 22.331 11.668 1.00 0.00 C ATOM 335 O ASP A 22 47.470 22.745 10.526 1.00 0.00 O ATOM 336 CB ASP A 22 49.256 21.715 13.021 1.00 0.00 C ATOM 337 CG ASP A 22 49.119 21.583 14.539 1.00 0.00 C ATOM 338 OD1 ASP A 22 47.972 21.710 15.019 1.00 0.00 O ATOM 339 OD2 ASP A 22 50.165 21.357 15.185 1.00 0.00 O ATOM 0 HA ASP A 22 47.473 20.522 12.860 1.00 0.00 H new ATOM 0 HB2 ASP A 22 50.169 21.209 12.708 1.00 0.00 H new ATOM 0 HB3 ASP A 22 49.375 22.770 12.772 1.00 0.00 H new ATOM 344 N ARG A 23 46.386 22.838 12.509 1.00 0.00 N ATOM 345 CA ARG A 23 45.548 23.961 12.125 1.00 0.00 C ATOM 346 C ARG A 23 46.385 25.237 12.021 1.00 0.00 C ATOM 347 O ARG A 23 45.856 26.309 11.730 1.00 0.00 O ATOM 348 CB ARG A 23 44.422 24.180 13.138 1.00 0.00 C ATOM 349 CG ARG A 23 43.369 23.074 13.033 1.00 0.00 C ATOM 350 CD ARG A 23 42.790 22.999 11.619 1.00 0.00 C ATOM 351 NE ARG A 23 41.311 23.022 11.675 1.00 0.00 N ATOM 352 CZ ARG A 23 40.515 22.635 10.669 1.00 0.00 C ATOM 353 NH1 ARG A 23 41.051 22.191 9.523 1.00 0.00 N ATOM 354 NH2 ARG A 23 39.184 22.690 10.809 1.00 0.00 N ATOM 0 H ARG A 23 46.228 22.492 13.455 1.00 0.00 H new ATOM 0 HA ARG A 23 45.109 23.730 11.154 1.00 0.00 H new ATOM 0 HB2 ARG A 23 44.834 24.200 14.147 1.00 0.00 H new ATOM 0 HB3 ARG A 23 43.955 25.150 12.965 1.00 0.00 H new ATOM 0 HG2 ARG A 23 43.816 22.116 13.298 1.00 0.00 H new ATOM 0 HG3 ARG A 23 42.568 23.261 13.748 1.00 0.00 H new ATOM 0 HD2 ARG A 23 43.153 23.837 11.024 1.00 0.00 H new ATOM 0 HD3 ARG A 23 43.129 22.088 11.126 1.00 0.00 H new ATOM 0 HE ARG A 23 40.870 23.353 12.533 1.00 0.00 H new ATOM 0 HH11 ARG A 23 42.065 22.148 9.417 1.00 0.00 H new ATOM 0 HH12 ARG A 23 40.445 21.896 8.757 1.00 0.00 H new ATOM 0 HH21 ARG A 23 38.776 23.026 11.681 1.00 0.00 H new ATOM 0 HH22 ARG A 23 38.578 22.395 10.043 1.00 0.00 H new ATOM 368 N ASP A 24 47.678 25.079 12.264 1.00 0.00 N ATOM 369 CA ASP A 24 48.594 26.205 12.200 1.00 0.00 C ATOM 370 C ASP A 24 49.872 25.778 11.476 1.00 0.00 C ATOM 371 O ASP A 24 50.920 26.402 11.639 1.00 0.00 O ATOM 372 CB ASP A 24 48.981 26.681 13.603 1.00 0.00 C ATOM 373 CG ASP A 24 47.818 27.195 14.454 1.00 0.00 C ATOM 374 OD1 ASP A 24 46.742 26.563 14.387 1.00 0.00 O ATOM 375 OD2 ASP A 24 48.033 28.209 15.154 1.00 0.00 O ATOM 0 H ASP A 24 48.113 24.188 12.505 1.00 0.00 H new ATOM 0 HA ASP A 24 48.095 27.016 11.669 1.00 0.00 H new ATOM 0 HB2 ASP A 24 49.461 25.857 14.131 1.00 0.00 H new ATOM 0 HB3 ASP A 24 49.722 27.475 13.510 1.00 0.00 H new ATOM 380 N GLN A 25 49.745 24.718 10.694 1.00 0.00 N ATOM 381 CA GLN A 25 50.876 24.200 9.944 1.00 0.00 C ATOM 382 C GLN A 25 50.609 24.301 8.441 1.00 0.00 C ATOM 383 O GLN A 25 49.489 24.071 7.989 1.00 0.00 O ATOM 384 CB GLN A 25 51.188 22.757 10.349 1.00 0.00 C ATOM 385 CG GLN A 25 52.696 22.544 10.500 1.00 0.00 C ATOM 386 CD GLN A 25 53.029 21.930 11.862 1.00 0.00 C ATOM 387 OE1 GLN A 25 52.505 22.320 12.892 1.00 0.00 O ATOM 388 NE2 GLN A 25 53.927 20.951 11.809 1.00 0.00 N ATOM 0 H GLN A 25 48.875 24.202 10.563 1.00 0.00 H new ATOM 0 HA GLN A 25 51.750 24.807 10.179 1.00 0.00 H new ATOM 0 HB2 GLN A 25 50.688 22.523 11.289 1.00 0.00 H new ATOM 0 HB3 GLN A 25 50.794 22.072 9.599 1.00 0.00 H new ATOM 0 HG2 GLN A 25 53.056 21.891 9.705 1.00 0.00 H new ATOM 0 HG3 GLN A 25 53.214 23.496 10.390 1.00 0.00 H new ATOM 0 HE21 GLN A 25 54.327 20.674 10.913 1.00 0.00 H new ATOM 0 HE22 GLN A 25 54.216 20.477 12.665 1.00 0.00 H new ATOM 397 N CYS A 26 51.658 24.646 7.708 1.00 0.00 N ATOM 398 CA CYS A 26 51.551 24.782 6.266 1.00 0.00 C ATOM 399 C CYS A 26 51.388 23.385 5.663 1.00 0.00 C ATOM 400 O CYS A 26 52.150 22.474 5.984 1.00 0.00 O ATOM 401 CB CYS A 26 52.754 25.520 5.676 1.00 0.00 C ATOM 402 SG CYS A 26 52.494 25.813 3.888 1.00 0.00 S ATOM 0 H CYS A 26 52.586 24.835 8.087 1.00 0.00 H new ATOM 0 HA CYS A 26 50.679 25.388 6.019 1.00 0.00 H new ATOM 0 HB2 CYS A 26 52.897 26.470 6.191 1.00 0.00 H new ATOM 0 HB3 CYS A 26 53.661 24.935 5.829 1.00 0.00 H new ATOM 0 HG CYS A 26 53.277 26.770 3.487 1.00 0.00 H new ATOM 407 N ALA A 27 50.388 23.260 4.801 1.00 0.00 N ATOM 408 CA ALA A 27 50.116 21.989 4.152 1.00 0.00 C ATOM 409 C ALA A 27 50.818 21.956 2.792 1.00 0.00 C ATOM 410 O ALA A 27 50.351 21.297 1.865 1.00 0.00 O ATOM 411 CB ALA A 27 48.604 21.793 4.032 1.00 0.00 C ATOM 0 H ALA A 27 49.758 24.017 4.538 1.00 0.00 H new ATOM 0 HA ALA A 27 50.507 21.162 4.745 1.00 0.00 H new ATOM 0 HB1 ALA A 27 48.398 20.840 3.545 1.00 0.00 H new ATOM 0 HB2 ALA A 27 48.157 21.797 5.026 1.00 0.00 H new ATOM 0 HB3 ALA A 27 48.178 22.603 3.439 1.00 0.00 H new ATOM 417 N TYR A 28 51.928 22.676 2.717 1.00 0.00 N ATOM 418 CA TYR A 28 52.699 22.736 1.488 1.00 0.00 C ATOM 419 C TYR A 28 54.176 22.435 1.751 1.00 0.00 C ATOM 420 O TYR A 28 54.722 21.474 1.211 1.00 0.00 O ATOM 421 CB TYR A 28 52.567 24.173 0.977 1.00 0.00 C ATOM 422 CG TYR A 28 53.021 24.363 -0.471 1.00 0.00 C ATOM 423 CD1 TYR A 28 54.346 24.628 -0.750 1.00 0.00 C ATOM 424 CD2 TYR A 28 52.105 24.269 -1.499 1.00 0.00 C ATOM 425 CE1 TYR A 28 54.773 24.808 -2.114 1.00 0.00 C ATOM 426 CE2 TYR A 28 52.532 24.448 -2.863 1.00 0.00 C ATOM 427 CZ TYR A 28 53.845 24.709 -3.102 1.00 0.00 C ATOM 428 OH TYR A 28 54.249 24.878 -4.390 1.00 0.00 O ATOM 0 H TYR A 28 52.311 23.223 3.488 1.00 0.00 H new ATOM 0 HA TYR A 28 52.334 22.001 0.770 1.00 0.00 H new ATOM 0 HB2 TYR A 28 51.526 24.484 1.064 1.00 0.00 H new ATOM 0 HB3 TYR A 28 53.152 24.831 1.620 1.00 0.00 H new ATOM 0 HD1 TYR A 28 55.063 24.700 0.054 1.00 0.00 H new ATOM 0 HD2 TYR A 28 51.068 24.061 -1.281 1.00 0.00 H new ATOM 0 HE1 TYR A 28 55.807 25.017 -2.346 1.00 0.00 H new ATOM 0 HE2 TYR A 28 51.826 24.377 -3.677 1.00 0.00 H new ATOM 0 HH TYR A 28 53.480 24.779 -4.990 1.00 0.00 H new ATOM 438 N CYS A 29 54.780 23.274 2.579 1.00 0.00 N ATOM 439 CA CYS A 29 56.182 23.110 2.920 1.00 0.00 C ATOM 440 C CYS A 29 56.268 22.359 4.251 1.00 0.00 C ATOM 441 O CYS A 29 57.326 21.845 4.609 1.00 0.00 O ATOM 442 CB CYS A 29 56.913 24.454 2.974 1.00 0.00 C ATOM 443 SG CYS A 29 56.160 25.524 4.254 1.00 0.00 S ATOM 0 H CYS A 29 54.323 24.070 3.024 1.00 0.00 H new ATOM 0 HA CYS A 29 56.682 22.531 2.144 1.00 0.00 H new ATOM 0 HB2 CYS A 29 57.968 24.295 3.196 1.00 0.00 H new ATOM 0 HB3 CYS A 29 56.862 24.945 2.002 1.00 0.00 H new ATOM 0 HG CYS A 29 54.881 25.618 4.043 1.00 0.00 H new ATOM 448 N LYS A 30 55.141 22.322 4.946 1.00 0.00 N ATOM 449 CA LYS A 30 55.076 21.642 6.229 1.00 0.00 C ATOM 450 C LYS A 30 55.714 22.527 7.302 1.00 0.00 C ATOM 451 O LYS A 30 56.193 22.028 8.319 1.00 0.00 O ATOM 452 CB LYS A 30 55.700 20.249 6.130 1.00 0.00 C ATOM 453 CG LYS A 30 54.640 19.160 6.313 1.00 0.00 C ATOM 454 CD LYS A 30 54.388 18.416 5.000 1.00 0.00 C ATOM 455 CE LYS A 30 52.903 18.445 4.630 1.00 0.00 C ATOM 456 NZ LYS A 30 52.140 17.500 5.476 1.00 0.00 N ATOM 0 H LYS A 30 54.266 22.751 4.646 1.00 0.00 H new ATOM 0 HA LYS A 30 54.039 21.480 6.523 1.00 0.00 H new ATOM 0 HB2 LYS A 30 56.184 20.131 5.161 1.00 0.00 H new ATOM 0 HB3 LYS A 30 56.475 20.139 6.889 1.00 0.00 H new ATOM 0 HG2 LYS A 30 54.966 18.455 7.078 1.00 0.00 H new ATOM 0 HG3 LYS A 30 53.711 19.607 6.666 1.00 0.00 H new ATOM 0 HD2 LYS A 30 54.974 18.871 4.202 1.00 0.00 H new ATOM 0 HD3 LYS A 30 54.723 17.383 5.093 1.00 0.00 H new ATOM 0 HE2 LYS A 30 52.510 19.454 4.756 1.00 0.00 H new ATOM 0 HE3 LYS A 30 52.779 18.184 3.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 51.135 17.532 5.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 52.504 16.536 5.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 52.244 17.767 6.476 1.00 0.00 H new ATOM 470 N GLU A 31 55.699 23.825 7.038 1.00 0.00 N ATOM 471 CA GLU A 31 56.269 24.785 7.969 1.00 0.00 C ATOM 472 C GLU A 31 55.189 25.316 8.914 1.00 0.00 C ATOM 473 O GLU A 31 54.183 25.865 8.465 1.00 0.00 O ATOM 474 CB GLU A 31 56.957 25.930 7.224 1.00 0.00 C ATOM 475 CG GLU A 31 58.172 25.424 6.443 1.00 0.00 C ATOM 476 CD GLU A 31 58.697 26.500 5.489 1.00 0.00 C ATOM 477 OE1 GLU A 31 58.884 27.640 5.967 1.00 0.00 O ATOM 478 OE2 GLU A 31 58.901 26.157 4.305 1.00 0.00 O ATOM 0 H GLU A 31 55.301 24.235 6.193 1.00 0.00 H new ATOM 0 HA GLU A 31 57.027 24.276 8.565 1.00 0.00 H new ATOM 0 HB2 GLU A 31 56.250 26.400 6.540 1.00 0.00 H new ATOM 0 HB3 GLU A 31 57.270 26.695 7.935 1.00 0.00 H new ATOM 0 HG2 GLU A 31 58.960 25.133 7.138 1.00 0.00 H new ATOM 0 HG3 GLU A 31 57.900 24.533 5.878 1.00 0.00 H new ATOM 485 N LYS A 32 55.434 25.134 10.203 1.00 0.00 N ATOM 486 CA LYS A 32 54.494 25.588 11.214 1.00 0.00 C ATOM 487 C LYS A 32 54.669 27.094 11.427 1.00 0.00 C ATOM 488 O LYS A 32 55.774 27.561 11.702 1.00 0.00 O ATOM 489 CB LYS A 32 54.645 24.765 12.494 1.00 0.00 C ATOM 490 CG LYS A 32 55.978 25.059 13.183 1.00 0.00 C ATOM 491 CD LYS A 32 56.474 23.841 13.964 1.00 0.00 C ATOM 492 CE LYS A 32 57.487 23.039 13.143 1.00 0.00 C ATOM 493 NZ LYS A 32 58.292 22.164 14.025 1.00 0.00 N ATOM 0 H LYS A 32 56.269 24.679 10.571 1.00 0.00 H new ATOM 0 HA LYS A 32 53.469 25.429 10.880 1.00 0.00 H new ATOM 0 HB2 LYS A 32 53.823 24.990 13.174 1.00 0.00 H new ATOM 0 HB3 LYS A 32 54.581 23.703 12.257 1.00 0.00 H new ATOM 0 HG2 LYS A 32 56.721 25.345 12.438 1.00 0.00 H new ATOM 0 HG3 LYS A 32 55.863 25.906 13.859 1.00 0.00 H new ATOM 0 HD2 LYS A 32 56.933 24.165 14.898 1.00 0.00 H new ATOM 0 HD3 LYS A 32 55.629 23.205 14.228 1.00 0.00 H new ATOM 0 HE2 LYS A 32 56.966 22.436 12.400 1.00 0.00 H new ATOM 0 HE3 LYS A 32 58.143 23.719 12.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 58.974 21.627 13.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 58.804 22.746 14.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 57.664 21.503 14.525 1.00 0.00 H new ATOM 507 N GLY A 33 53.563 27.810 11.294 1.00 0.00 N ATOM 508 CA GLY A 33 53.580 29.253 11.469 1.00 0.00 C ATOM 509 C GLY A 33 52.640 29.937 10.475 1.00 0.00 C ATOM 510 O GLY A 33 51.842 30.791 10.857 1.00 0.00 O ATOM 0 H GLY A 33 52.649 27.419 11.067 1.00 0.00 H new ATOM 0 HA2 GLY A 33 53.282 29.503 12.487 1.00 0.00 H new ATOM 0 HA3 GLY A 33 54.594 29.628 11.332 1.00 0.00 H new ATOM 514 N HIS A 34 52.766 29.536 9.218 1.00 0.00 N ATOM 515 CA HIS A 34 51.938 30.100 8.166 1.00 0.00 C ATOM 516 C HIS A 34 51.054 29.004 7.566 1.00 0.00 C ATOM 517 O HIS A 34 51.228 27.826 7.870 1.00 0.00 O ATOM 518 CB HIS A 34 52.798 30.807 7.118 1.00 0.00 C ATOM 519 CG HIS A 34 53.667 29.877 6.306 1.00 0.00 C ATOM 520 ND1 HIS A 34 54.946 29.515 6.694 1.00 0.00 N ATOM 521 CD2 HIS A 34 53.429 29.238 5.125 1.00 0.00 C ATOM 522 CE1 HIS A 34 55.444 28.696 5.781 1.00 0.00 C ATOM 523 NE2 HIS A 34 54.503 28.525 4.808 1.00 0.00 N ATOM 0 H HIS A 34 53.429 28.827 8.905 1.00 0.00 H new ATOM 0 HA HIS A 34 51.280 30.861 8.585 1.00 0.00 H new ATOM 0 HB2 HIS A 34 52.146 31.361 6.442 1.00 0.00 H new ATOM 0 HB3 HIS A 34 53.434 31.538 7.618 1.00 0.00 H new ATOM 0 HD1 HIS A 34 55.423 29.827 7.540 1.00 0.00 H new ATOM 0 HD2 HIS A 34 52.520 29.301 4.545 1.00 0.00 H new ATOM 0 HE1 HIS A 34 56.424 28.242 5.803 1.00 0.00 H new ATOM 531 N TRP A 35 50.124 29.434 6.725 1.00 0.00 N ATOM 532 CA TRP A 35 49.213 28.504 6.081 1.00 0.00 C ATOM 533 C TRP A 35 49.664 28.329 4.629 1.00 0.00 C ATOM 534 O TRP A 35 50.466 29.115 4.126 1.00 0.00 O ATOM 535 CB TRP A 35 47.765 28.981 6.203 1.00 0.00 C ATOM 536 CG TRP A 35 47.036 28.452 7.440 1.00 0.00 C ATOM 537 CD1 TRP A 35 47.393 28.580 8.725 1.00 0.00 C ATOM 538 CD2 TRP A 35 45.805 27.698 7.456 1.00 0.00 C ATOM 539 NE1 TRP A 35 46.486 27.967 9.566 1.00 0.00 N ATOM 540 CE2 TRP A 35 45.490 27.414 8.769 1.00 0.00 C ATOM 541 CE3 TRP A 35 44.987 27.271 6.396 1.00 0.00 C ATOM 542 CZ2 TRP A 35 44.351 26.692 9.145 1.00 0.00 C ATOM 543 CZ3 TRP A 35 43.852 26.550 6.789 1.00 0.00 C ATOM 544 CH2 TRP A 35 43.519 26.255 8.105 1.00 0.00 C ATOM 0 H TRP A 35 49.982 30.413 6.475 1.00 0.00 H new ATOM 0 HA TRP A 35 49.242 27.533 6.574 1.00 0.00 H new ATOM 0 HB2 TRP A 35 47.753 30.071 6.226 1.00 0.00 H new ATOM 0 HB3 TRP A 35 47.216 28.675 5.312 1.00 0.00 H new ATOM 0 HD1 TRP A 35 48.279 29.098 9.061 1.00 0.00 H new ATOM 0 HE1 TRP A 35 46.537 27.927 10.584 1.00 0.00 H new ATOM 0 HE3 TRP A 35 45.215 27.482 5.362 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 44.126 26.483 10.180 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 43.188 26.198 6.013 1.00 0.00 H new ATOM 0 HH2 TRP A 35 42.624 25.692 8.326 1.00 0.00 H new ATOM 555 N ALA A 36 49.128 27.297 3.996 1.00 0.00 N ATOM 556 CA ALA A 36 49.465 27.010 2.612 1.00 0.00 C ATOM 557 C ALA A 36 49.110 28.218 1.744 1.00 0.00 C ATOM 558 O ALA A 36 49.842 28.556 0.815 1.00 0.00 O ATOM 559 CB ALA A 36 48.743 25.738 2.163 1.00 0.00 C ATOM 0 H ALA A 36 48.462 26.648 4.416 1.00 0.00 H new ATOM 0 HA ALA A 36 50.535 26.832 2.507 1.00 0.00 H new ATOM 0 HB1 ALA A 36 48.996 25.523 1.125 1.00 0.00 H new ATOM 0 HB2 ALA A 36 49.052 24.903 2.792 1.00 0.00 H new ATOM 0 HB3 ALA A 36 47.666 25.880 2.252 1.00 0.00 H new ATOM 565 N LYS A 37 47.988 28.837 2.078 1.00 0.00 N ATOM 566 CA LYS A 37 47.527 30.002 1.340 1.00 0.00 C ATOM 567 C LYS A 37 48.470 31.176 1.608 1.00 0.00 C ATOM 568 O LYS A 37 48.346 32.231 0.988 1.00 0.00 O ATOM 569 CB LYS A 37 46.064 30.301 1.671 1.00 0.00 C ATOM 570 CG LYS A 37 45.124 29.398 0.869 1.00 0.00 C ATOM 571 CD LYS A 37 44.948 28.042 1.556 1.00 0.00 C ATOM 572 CE LYS A 37 43.969 27.158 0.782 1.00 0.00 C ATOM 573 NZ LYS A 37 44.700 26.122 0.018 1.00 0.00 N ATOM 0 H LYS A 37 47.384 28.554 2.850 1.00 0.00 H new ATOM 0 HA LYS A 37 47.554 29.809 0.268 1.00 0.00 H new ATOM 0 HB2 LYS A 37 45.892 30.155 2.737 1.00 0.00 H new ATOM 0 HB3 LYS A 37 45.844 31.346 1.452 1.00 0.00 H new ATOM 0 HG2 LYS A 37 44.154 29.883 0.759 1.00 0.00 H new ATOM 0 HG3 LYS A 37 45.523 29.252 -0.135 1.00 0.00 H new ATOM 0 HD2 LYS A 37 45.913 27.541 1.633 1.00 0.00 H new ATOM 0 HD3 LYS A 37 44.584 28.190 2.573 1.00 0.00 H new ATOM 0 HE2 LYS A 37 43.272 26.685 1.474 1.00 0.00 H new ATOM 0 HE3 LYS A 37 43.377 27.770 0.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 44.021 25.530 -0.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 45.347 26.579 -0.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 45.246 25.528 0.674 1.00 0.00 H new ATOM 587 N ASP A 38 49.393 30.953 2.532 1.00 0.00 N ATOM 588 CA ASP A 38 50.357 31.980 2.889 1.00 0.00 C ATOM 589 C ASP A 38 51.770 31.397 2.806 1.00 0.00 C ATOM 590 O ASP A 38 52.693 31.906 3.441 1.00 0.00 O ATOM 591 CB ASP A 38 50.133 32.472 4.320 1.00 0.00 C ATOM 592 CG ASP A 38 50.336 33.975 4.526 1.00 0.00 C ATOM 593 OD1 ASP A 38 49.822 34.738 3.681 1.00 0.00 O ATOM 594 OD2 ASP A 38 51.000 34.325 5.526 1.00 0.00 O ATOM 0 H ASP A 38 49.494 30.077 3.044 1.00 0.00 H new ATOM 0 HA ASP A 38 50.234 32.813 2.197 1.00 0.00 H new ATOM 0 HB2 ASP A 38 49.119 32.213 4.623 1.00 0.00 H new ATOM 0 HB3 ASP A 38 50.811 31.935 4.983 1.00 0.00 H new ATOM 599 N CYS A 39 51.894 30.340 2.018 1.00 0.00 N ATOM 600 CA CYS A 39 53.179 29.683 1.844 1.00 0.00 C ATOM 601 C CYS A 39 54.080 30.604 1.020 1.00 0.00 C ATOM 602 O CYS A 39 53.662 31.127 -0.012 1.00 0.00 O ATOM 603 CB CYS A 39 53.026 28.304 1.197 1.00 0.00 C ATOM 604 SG CYS A 39 54.608 27.388 1.297 1.00 0.00 S ATOM 0 H CYS A 39 51.126 29.922 1.493 1.00 0.00 H new ATOM 0 HA CYS A 39 53.636 29.506 2.818 1.00 0.00 H new ATOM 0 HB2 CYS A 39 52.239 27.742 1.700 1.00 0.00 H new ATOM 0 HB3 CYS A 39 52.724 28.413 0.155 1.00 0.00 H new ATOM 0 HG CYS A 39 54.556 26.346 0.521 1.00 0.00 H new ATOM 609 N PRO A 40 55.334 30.777 1.519 1.00 0.00 N ATOM 610 CA PRO A 40 56.298 31.626 0.840 1.00 0.00 C ATOM 611 C PRO A 40 56.853 30.935 -0.408 1.00 0.00 C ATOM 612 O PRO A 40 57.696 31.494 -1.108 1.00 0.00 O ATOM 613 CB PRO A 40 57.366 31.919 1.881 1.00 0.00 C ATOM 614 CG PRO A 40 57.205 30.854 2.954 1.00 0.00 C ATOM 615 CD PRO A 40 55.863 30.173 2.738 1.00 0.00 C ATOM 0 HA PRO A 40 55.857 32.552 0.470 1.00 0.00 H new ATOM 0 HB2 PRO A 40 58.362 31.882 1.440 1.00 0.00 H new ATOM 0 HB3 PRO A 40 57.240 32.917 2.300 1.00 0.00 H new ATOM 0 HG2 PRO A 40 58.015 30.127 2.895 1.00 0.00 H new ATOM 0 HG3 PRO A 40 57.250 31.302 3.947 1.00 0.00 H new ATOM 0 HD2 PRO A 40 55.979 29.095 2.628 1.00 0.00 H new ATOM 0 HD3 PRO A 40 55.195 30.337 3.584 1.00 0.00 H new ATOM 623 N LYS A 41 56.359 29.730 -0.647 1.00 0.00 N ATOM 624 CA LYS A 41 56.795 28.958 -1.798 1.00 0.00 C ATOM 625 C LYS A 41 55.851 29.223 -2.973 1.00 0.00 C ATOM 626 O LYS A 41 56.222 29.027 -4.129 1.00 0.00 O ATOM 627 CB LYS A 41 56.921 27.478 -1.433 1.00 0.00 C ATOM 628 CG LYS A 41 58.381 27.098 -1.177 1.00 0.00 C ATOM 629 CD LYS A 41 58.497 26.135 0.007 1.00 0.00 C ATOM 630 CE LYS A 41 59.266 24.873 -0.388 1.00 0.00 C ATOM 631 NZ LYS A 41 59.908 24.266 0.799 1.00 0.00 N ATOM 0 H LYS A 41 55.661 29.269 -0.063 1.00 0.00 H new ATOM 0 HA LYS A 41 57.791 29.272 -2.112 1.00 0.00 H new ATOM 0 HB2 LYS A 41 56.326 27.267 -0.545 1.00 0.00 H new ATOM 0 HB3 LYS A 41 56.518 26.865 -2.240 1.00 0.00 H new ATOM 0 HG2 LYS A 41 58.802 26.635 -2.070 1.00 0.00 H new ATOM 0 HG3 LYS A 41 58.965 27.997 -0.978 1.00 0.00 H new ATOM 0 HD2 LYS A 41 59.004 26.630 0.835 1.00 0.00 H new ATOM 0 HD3 LYS A 41 57.502 25.864 0.359 1.00 0.00 H new ATOM 0 HE2 LYS A 41 58.587 24.155 -0.849 1.00 0.00 H new ATOM 0 HE3 LYS A 41 60.023 25.119 -1.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 60.939 24.386 0.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 59.557 24.732 1.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 59.680 23.252 0.837 1.00 0.00 H new ATOM 667 N PRO A 43 54.543 30.139 -5.910 1.00 0.00 N ATOM 668 CA PRO A 43 55.145 30.816 -7.046 1.00 0.00 C ATOM 669 C PRO A 43 54.126 31.712 -7.752 1.00 0.00 C ATOM 670 O PRO A 43 52.922 31.576 -7.541 1.00 0.00 O ATOM 671 CB PRO A 43 55.672 29.702 -7.935 1.00 0.00 C ATOM 672 CG PRO A 43 54.943 28.442 -7.500 1.00 0.00 C ATOM 673 CD PRO A 43 54.273 28.727 -6.165 1.00 0.00 C ATOM 0 HA PRO A 43 55.951 31.490 -6.755 1.00 0.00 H new ATOM 0 HB2 PRO A 43 55.483 29.919 -8.986 1.00 0.00 H new ATOM 0 HB3 PRO A 43 56.750 29.588 -7.821 1.00 0.00 H new ATOM 0 HG2 PRO A 43 54.202 28.154 -8.245 1.00 0.00 H new ATOM 0 HG3 PRO A 43 55.641 27.610 -7.407 1.00 0.00 H new ATOM 0 HD2 PRO A 43 53.202 28.530 -6.209 1.00 0.00 H new ATOM 0 HD3 PRO A 43 54.681 28.097 -5.375 1.00 0.00 H new ATOM 681 N ARG A 44 54.645 32.610 -8.577 1.00 0.00 N ATOM 682 CA ARG A 44 53.796 33.529 -9.315 1.00 0.00 C ATOM 683 C ARG A 44 54.647 34.462 -10.179 1.00 0.00 C ATOM 684 O ARG A 44 54.906 35.602 -9.798 1.00 0.00 O ATOM 685 CB ARG A 44 52.935 34.366 -8.368 1.00 0.00 C ATOM 686 CG ARG A 44 51.979 35.269 -9.149 1.00 0.00 C ATOM 687 CD ARG A 44 51.395 36.359 -8.249 1.00 0.00 C ATOM 688 NE ARG A 44 52.008 37.667 -8.573 1.00 0.00 N ATOM 689 CZ ARG A 44 51.733 38.806 -7.925 1.00 0.00 C ATOM 690 NH1 ARG A 44 50.853 38.807 -6.913 1.00 0.00 N ATOM 691 NH2 ARG A 44 52.338 39.946 -8.287 1.00 0.00 N ATOM 0 H ARG A 44 55.644 32.720 -8.750 1.00 0.00 H new ATOM 0 HA ARG A 44 53.141 32.935 -9.953 1.00 0.00 H new ATOM 0 HB2 ARG A 44 52.365 33.708 -7.712 1.00 0.00 H new ATOM 0 HB3 ARG A 44 53.576 34.975 -7.730 1.00 0.00 H new ATOM 0 HG2 ARG A 44 52.508 35.727 -9.985 1.00 0.00 H new ATOM 0 HG3 ARG A 44 51.172 34.671 -9.572 1.00 0.00 H new ATOM 0 HD2 ARG A 44 50.314 36.412 -8.382 1.00 0.00 H new ATOM 0 HD3 ARG A 44 51.575 36.113 -7.203 1.00 0.00 H new ATOM 0 HE ARG A 44 52.682 37.703 -9.338 1.00 0.00 H new ATOM 0 HH11 ARG A 44 50.393 37.940 -6.637 1.00 0.00 H new ATOM 0 HH12 ARG A 44 50.644 39.675 -6.420 1.00 0.00 H new ATOM 0 HH21 ARG A 44 53.008 39.946 -9.056 1.00 0.00 H new ATOM 0 HH22 ARG A 44 52.128 40.814 -7.793 1.00 0.00 H new ATOM 705 N GLY A 45 55.060 33.942 -11.326 1.00 0.00 N ATOM 706 CA GLY A 45 55.877 34.714 -12.246 1.00 0.00 C ATOM 707 C GLY A 45 57.057 35.364 -11.520 1.00 0.00 C ATOM 708 O GLY A 45 57.247 35.151 -10.323 1.00 0.00 O ATOM 0 H GLY A 45 54.844 32.995 -11.639 1.00 0.00 H new ATOM 0 HA2 GLY A 45 56.247 34.066 -13.041 1.00 0.00 H new ATOM 0 HA3 GLY A 45 55.268 35.484 -12.720 1.00 0.00 H new ATOM 712 N PRO A 46 57.839 36.164 -12.294 1.00 0.00 N ATOM 713 CA PRO A 46 57.543 36.363 -13.702 1.00 0.00 C ATOM 714 C PRO A 46 57.931 35.131 -14.522 1.00 0.00 C ATOM 715 O PRO A 46 57.169 34.686 -15.380 1.00 0.00 O ATOM 716 CB PRO A 46 58.321 37.608 -14.095 1.00 0.00 C ATOM 717 CG PRO A 46 59.383 37.791 -13.024 1.00 0.00 C ATOM 718 CD PRO A 46 59.020 36.898 -11.849 1.00 0.00 C ATOM 0 HA PRO A 46 56.479 36.498 -13.894 1.00 0.00 H new ATOM 0 HB2 PRO A 46 58.775 37.490 -15.079 1.00 0.00 H new ATOM 0 HB3 PRO A 46 57.666 38.477 -14.148 1.00 0.00 H new ATOM 0 HG2 PRO A 46 60.367 37.528 -13.413 1.00 0.00 H new ATOM 0 HG3 PRO A 46 59.432 38.834 -12.710 1.00 0.00 H new ATOM 0 HD2 PRO A 46 59.837 36.221 -11.599 1.00 0.00 H new ATOM 0 HD3 PRO A 46 58.808 37.485 -10.956 1.00 0.00 H new ATOM 726 N ARG A 47 59.116 34.615 -14.231 1.00 0.00 N ATOM 727 CA ARG A 47 59.615 33.443 -14.931 1.00 0.00 C ATOM 728 C ARG A 47 61.014 33.081 -14.430 1.00 0.00 C ATOM 729 O ARG A 47 61.756 33.947 -13.969 1.00 0.00 O ATOM 730 CB ARG A 47 59.669 33.686 -16.441 1.00 0.00 C ATOM 731 CG ARG A 47 59.508 32.374 -17.213 1.00 0.00 C ATOM 732 CD ARG A 47 60.283 32.415 -18.531 1.00 0.00 C ATOM 733 NE ARG A 47 60.995 31.134 -18.738 1.00 0.00 N ATOM 734 CZ ARG A 47 60.445 30.052 -19.306 1.00 0.00 C ATOM 735 NH1 ARG A 47 59.174 30.089 -19.727 1.00 0.00 N ATOM 736 NH2 ARG A 47 61.166 28.932 -19.454 1.00 0.00 N ATOM 0 H ARG A 47 59.745 34.987 -13.520 1.00 0.00 H new ATOM 0 HA ARG A 47 58.929 32.620 -14.730 1.00 0.00 H new ATOM 0 HB2 ARG A 47 58.881 34.381 -16.730 1.00 0.00 H new ATOM 0 HB3 ARG A 47 60.618 34.153 -16.704 1.00 0.00 H new ATOM 0 HG2 ARG A 47 59.864 31.543 -16.604 1.00 0.00 H new ATOM 0 HG3 ARG A 47 58.452 32.193 -17.413 1.00 0.00 H new ATOM 0 HD2 ARG A 47 59.599 32.599 -19.359 1.00 0.00 H new ATOM 0 HD3 ARG A 47 60.996 33.239 -18.518 1.00 0.00 H new ATOM 0 HE ARG A 47 61.965 31.071 -18.429 1.00 0.00 H new ATOM 0 HH11 ARG A 47 58.624 30.941 -19.615 1.00 0.00 H new ATOM 0 HH12 ARG A 47 58.756 29.265 -20.159 1.00 0.00 H new ATOM 0 HH21 ARG A 47 62.134 28.903 -19.134 1.00 0.00 H new ATOM 0 HH22 ARG A 47 60.747 28.109 -19.886 1.00 0.00 H new ATOM 750 N GLY A 48 61.333 31.799 -14.536 1.00 0.00 N ATOM 751 CA GLY A 48 62.629 31.311 -14.099 1.00 0.00 C ATOM 752 C GLY A 48 63.442 30.780 -15.281 1.00 0.00 C ATOM 753 O GLY A 48 63.385 29.592 -15.594 1.00 0.00 O ATOM 0 H GLY A 48 60.715 31.083 -14.919 1.00 0.00 H new ATOM 0 HA2 GLY A 48 63.177 32.115 -13.608 1.00 0.00 H new ATOM 0 HA3 GLY A 48 62.494 30.520 -13.361 1.00 0.00 H new ATOM 757 N PRO A 49 64.201 31.710 -15.922 1.00 0.00 N ATOM 758 CA PRO A 49 65.024 31.346 -17.062 1.00 0.00 C ATOM 759 C PRO A 49 66.274 30.585 -16.617 1.00 0.00 C ATOM 760 O PRO A 49 66.744 30.759 -15.493 1.00 0.00 O ATOM 761 CB PRO A 49 65.345 32.664 -17.750 1.00 0.00 C ATOM 762 CG PRO A 49 65.084 33.748 -16.717 1.00 0.00 C ATOM 763 CD PRO A 49 64.293 33.126 -15.578 1.00 0.00 C ATOM 0 HA PRO A 49 64.517 30.666 -17.747 1.00 0.00 H new ATOM 0 HB2 PRO A 49 66.382 32.687 -18.086 1.00 0.00 H new ATOM 0 HB3 PRO A 49 64.720 32.806 -18.632 1.00 0.00 H new ATOM 0 HG2 PRO A 49 66.024 34.159 -16.349 1.00 0.00 H new ATOM 0 HG3 PRO A 49 64.528 34.573 -17.162 1.00 0.00 H new ATOM 0 HD2 PRO A 49 64.796 33.270 -14.622 1.00 0.00 H new ATOM 0 HD3 PRO A 49 63.305 33.577 -15.489 1.00 0.00 H new ATOM 771 N ARG A 50 66.777 29.756 -17.519 1.00 0.00 N ATOM 772 CA ARG A 50 67.962 28.967 -17.233 1.00 0.00 C ATOM 773 C ARG A 50 68.362 28.146 -18.461 1.00 0.00 C ATOM 774 O ARG A 50 68.337 26.916 -18.425 1.00 0.00 O ATOM 775 CB ARG A 50 67.724 28.023 -16.053 1.00 0.00 C ATOM 776 CG ARG A 50 66.586 27.046 -16.353 1.00 0.00 C ATOM 777 CD ARG A 50 66.939 25.632 -15.886 1.00 0.00 C ATOM 778 NE ARG A 50 65.787 24.728 -16.095 1.00 0.00 N ATOM 779 CZ ARG A 50 65.593 23.589 -15.415 1.00 0.00 C ATOM 780 NH1 ARG A 50 66.474 23.210 -14.479 1.00 0.00 N ATOM 781 NH2 ARG A 50 64.518 22.831 -15.672 1.00 0.00 N ATOM 0 H ARG A 50 66.385 29.614 -18.450 1.00 0.00 H new ATOM 0 HA ARG A 50 68.765 29.657 -16.975 1.00 0.00 H new ATOM 0 HB2 ARG A 50 68.637 27.468 -15.837 1.00 0.00 H new ATOM 0 HB3 ARG A 50 67.485 28.603 -15.161 1.00 0.00 H new ATOM 0 HG2 ARG A 50 65.675 27.380 -15.856 1.00 0.00 H new ATOM 0 HG3 ARG A 50 66.381 27.039 -17.424 1.00 0.00 H new ATOM 0 HD2 ARG A 50 67.805 25.264 -16.436 1.00 0.00 H new ATOM 0 HD3 ARG A 50 67.214 25.646 -14.831 1.00 0.00 H new ATOM 0 HE ARG A 50 65.097 24.987 -16.800 1.00 0.00 H new ATOM 0 HH11 ARG A 50 67.292 23.788 -14.284 1.00 0.00 H new ATOM 0 HH12 ARG A 50 66.327 22.344 -13.961 1.00 0.00 H new ATOM 0 HH21 ARG A 50 63.848 23.121 -16.385 1.00 0.00 H new ATOM 0 HH22 ARG A 50 64.370 21.964 -15.155 1.00 0.00 H new ATOM 795 N PRO A 51 68.731 28.877 -19.546 1.00 0.00 N ATOM 796 CA PRO A 51 69.136 28.230 -20.783 1.00 0.00 C ATOM 797 C PRO A 51 70.543 27.641 -20.658 1.00 0.00 C ATOM 798 O PRO A 51 71.331 28.080 -19.822 1.00 0.00 O ATOM 799 CB PRO A 51 69.038 29.313 -21.844 1.00 0.00 C ATOM 800 CG PRO A 51 69.031 30.634 -21.093 1.00 0.00 C ATOM 801 CD PRO A 51 68.772 30.334 -19.625 1.00 0.00 C ATOM 0 HA PRO A 51 68.503 27.381 -21.040 1.00 0.00 H new ATOM 0 HB2 PRO A 51 69.880 29.261 -22.534 1.00 0.00 H new ATOM 0 HB3 PRO A 51 68.131 29.197 -22.438 1.00 0.00 H new ATOM 0 HG2 PRO A 51 69.985 31.148 -21.215 1.00 0.00 H new ATOM 0 HG3 PRO A 51 68.260 31.295 -21.490 1.00 0.00 H new ATOM 0 HD2 PRO A 51 69.560 30.743 -18.992 1.00 0.00 H new ATOM 0 HD3 PRO A 51 67.833 30.775 -19.290 1.00 0.00 H new ATOM 809 N GLN A 52 70.814 26.657 -21.503 1.00 0.00 N ATOM 810 CA GLN A 52 72.112 26.004 -21.497 1.00 0.00 C ATOM 811 C GLN A 52 72.207 25.001 -22.650 1.00 0.00 C ATOM 812 O GLN A 52 71.548 23.963 -22.630 1.00 0.00 O ATOM 813 CB GLN A 52 72.377 25.321 -20.155 1.00 0.00 C ATOM 814 CG GLN A 52 73.871 25.045 -19.964 1.00 0.00 C ATOM 815 CD GLN A 52 74.579 26.258 -19.358 1.00 0.00 C ATOM 816 OE1 GLN A 52 74.434 26.574 -18.188 1.00 0.00 O ATOM 817 NE2 GLN A 52 75.352 26.918 -20.216 1.00 0.00 N ATOM 0 H GLN A 52 70.158 26.296 -22.196 1.00 0.00 H new ATOM 0 HA GLN A 52 72.880 26.765 -21.638 1.00 0.00 H new ATOM 0 HB2 GLN A 52 72.014 25.952 -19.344 1.00 0.00 H new ATOM 0 HB3 GLN A 52 71.821 24.385 -20.104 1.00 0.00 H new ATOM 0 HG2 GLN A 52 74.005 24.180 -19.315 1.00 0.00 H new ATOM 0 HG3 GLN A 52 74.324 24.797 -20.924 1.00 0.00 H new ATOM 0 HE21 GLN A 52 75.429 26.600 -21.182 1.00 0.00 H new ATOM 0 HE22 GLN A 52 75.868 27.742 -19.908 1.00 0.00 H new ATOM 826 N THR A 53 73.032 25.349 -23.627 1.00 0.00 N ATOM 827 CA THR A 53 73.221 24.492 -24.786 1.00 0.00 C ATOM 828 C THR A 53 74.495 24.885 -25.536 1.00 0.00 C ATOM 829 O THR A 53 74.775 26.070 -25.716 1.00 0.00 O ATOM 830 CB THR A 53 71.959 24.576 -25.647 1.00 0.00 C ATOM 831 OG1 THR A 53 72.241 23.733 -26.760 1.00 0.00 O ATOM 832 CG2 THR A 53 71.764 25.961 -26.268 1.00 0.00 C ATOM 0 H THR A 53 73.577 26.211 -23.640 1.00 0.00 H new ATOM 0 HA THR A 53 73.362 23.452 -24.491 1.00 0.00 H new ATOM 0 HB THR A 53 71.089 24.325 -25.040 1.00 0.00 H new ATOM 0 HG1 THR A 53 71.473 23.728 -27.369 1.00 0.00 H new ATOM 0 HG21 THR A 53 70.854 25.966 -26.869 1.00 0.00 H new ATOM 0 HG22 THR A 53 71.680 26.706 -25.477 1.00 0.00 H new ATOM 0 HG23 THR A 53 72.618 26.199 -26.902 1.00 0.00 H new ATOM 840 N SER A 54 75.234 23.868 -25.955 1.00 0.00 N ATOM 841 CA SER A 54 76.472 24.091 -26.682 1.00 0.00 C ATOM 842 C SER A 54 77.172 22.756 -26.945 1.00 0.00 C ATOM 843 O SER A 54 77.661 22.114 -26.016 1.00 0.00 O ATOM 844 CB SER A 54 77.400 25.034 -25.913 1.00 0.00 C ATOM 845 OG SER A 54 77.295 26.379 -26.374 1.00 0.00 O ATOM 0 H SER A 54 74.999 22.887 -25.805 1.00 0.00 H new ATOM 0 HA SER A 54 76.229 24.561 -27.635 1.00 0.00 H new ATOM 0 HB2 SER A 54 77.158 24.995 -24.851 1.00 0.00 H new ATOM 0 HB3 SER A 54 78.430 24.694 -26.018 1.00 0.00 H new ATOM 0 HG SER A 54 76.368 26.684 -26.284 1.00 0.00 H new