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 161:sc= -2.91! USER MOD Set 1.2: A 29 CYS SG : rot -56:sc= -7.91! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -6.56! C(o=-20!,f=-21!) USER MOD Set 1.4: A 39 CYS SG : rot -169:sc= -2.84! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.0527 X(o=-0.053,f=0) USER MOD Single : A 12 GLN : amide:sc= -0.0499 K(o=-0.05,f=-0.9) USER MOD Single : A 25 GLN : amide:sc= -0.133 K(o=-0.13,f=-2.3!) 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+ 143:sc= -0.799 (180deg=-3.22!) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 8 73.029 8.732 5.275 1.00 0.00 N ATOM 93 CA LYS A 8 73.314 8.299 6.632 1.00 0.00 C ATOM 94 C LYS A 8 72.193 8.772 7.559 1.00 0.00 C ATOM 95 O LYS A 8 71.302 9.507 7.137 1.00 0.00 O ATOM 96 CB LYS A 8 74.706 8.766 7.061 1.00 0.00 C ATOM 97 CG LYS A 8 75.753 7.681 6.802 1.00 0.00 C ATOM 98 CD LYS A 8 75.938 6.791 8.033 1.00 0.00 C ATOM 99 CE LYS A 8 75.460 5.364 7.753 1.00 0.00 C ATOM 100 NZ LYS A 8 75.969 4.436 8.788 1.00 0.00 N ATOM 0 HA LYS A 8 73.337 7.211 6.689 1.00 0.00 H new ATOM 0 HB2 LYS A 8 74.973 9.672 6.516 1.00 0.00 H new ATOM 0 HB3 LYS A 8 74.697 9.022 8.120 1.00 0.00 H new ATOM 0 HG2 LYS A 8 75.448 7.072 5.951 1.00 0.00 H new ATOM 0 HG3 LYS A 8 76.704 8.144 6.538 1.00 0.00 H new ATOM 0 HD2 LYS A 8 76.989 6.777 8.321 1.00 0.00 H new ATOM 0 HD3 LYS A 8 75.382 7.206 8.874 1.00 0.00 H new ATOM 0 HE2 LYS A 8 74.371 5.336 7.735 1.00 0.00 H new ATOM 0 HE3 LYS A 8 75.804 5.045 6.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 75.636 3.472 8.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 77.009 4.451 8.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 75.620 4.732 9.722 1.00 0.00 H new ATOM 114 N GLN A 9 72.274 8.330 8.806 1.00 0.00 N ATOM 115 CA GLN A 9 71.277 8.700 9.796 1.00 0.00 C ATOM 116 C GLN A 9 70.876 10.166 9.626 1.00 0.00 C ATOM 117 O GLN A 9 71.593 11.065 10.064 1.00 0.00 O ATOM 118 CB GLN A 9 71.788 8.432 11.214 1.00 0.00 C ATOM 119 CG GLN A 9 71.066 7.238 11.841 1.00 0.00 C ATOM 120 CD GLN A 9 71.724 5.921 11.428 1.00 0.00 C ATOM 121 OE1 GLN A 9 72.524 5.344 12.146 1.00 0.00 O ATOM 122 NE2 GLN A 9 71.345 5.479 10.232 1.00 0.00 N ATOM 0 H GLN A 9 73.014 7.720 9.153 1.00 0.00 H new ATOM 0 HA GLN A 9 70.392 8.083 9.640 1.00 0.00 H new ATOM 0 HB2 GLN A 9 72.861 8.240 11.187 1.00 0.00 H new ATOM 0 HB3 GLN A 9 71.638 9.317 11.832 1.00 0.00 H new ATOM 0 HG2 GLN A 9 71.079 7.330 12.927 1.00 0.00 H new ATOM 0 HG3 GLN A 9 70.020 7.238 11.533 1.00 0.00 H new ATOM 0 HE21 GLN A 9 70.671 6.011 9.682 1.00 0.00 H new ATOM 0 HE22 GLN A 9 71.729 4.608 9.865 1.00 0.00 H new ATOM 131 N ASP A 10 69.732 10.363 8.987 1.00 0.00 N ATOM 132 CA ASP A 10 69.226 11.704 8.753 1.00 0.00 C ATOM 133 C ASP A 10 67.697 11.667 8.705 1.00 0.00 C ATOM 134 O ASP A 10 67.102 10.598 8.589 1.00 0.00 O ATOM 135 CB ASP A 10 69.728 12.256 7.417 1.00 0.00 C ATOM 136 CG ASP A 10 71.038 13.042 7.492 1.00 0.00 C ATOM 137 OD1 ASP A 10 71.615 13.078 8.601 1.00 0.00 O ATOM 138 OD2 ASP A 10 71.433 13.588 6.440 1.00 0.00 O ATOM 0 H ASP A 10 69.141 9.615 8.624 1.00 0.00 H new ATOM 0 HA ASP A 10 69.578 12.343 9.563 1.00 0.00 H new ATOM 0 HB2 ASP A 10 69.860 11.425 6.724 1.00 0.00 H new ATOM 0 HB3 ASP A 10 68.958 12.902 6.996 1.00 0.00 H new ATOM 143 N ARG A 11 67.106 12.850 8.798 1.00 0.00 N ATOM 144 CA ARG A 11 65.658 12.967 8.767 1.00 0.00 C ATOM 145 C ARG A 11 65.073 12.027 7.711 1.00 0.00 C ATOM 146 O ARG A 11 65.776 11.598 6.798 1.00 0.00 O ATOM 147 CB ARG A 11 65.228 14.402 8.458 1.00 0.00 C ATOM 148 CG ARG A 11 65.651 14.809 7.045 1.00 0.00 C ATOM 149 CD ARG A 11 66.913 15.675 7.079 1.00 0.00 C ATOM 150 NE ARG A 11 66.545 17.107 7.030 1.00 0.00 N ATOM 151 CZ ARG A 11 67.324 18.100 7.482 1.00 0.00 C ATOM 152 NH1 ARG A 11 68.520 17.820 8.020 1.00 0.00 N ATOM 153 NH2 ARG A 11 66.909 19.371 7.396 1.00 0.00 N ATOM 0 H ARG A 11 67.604 13.735 8.895 1.00 0.00 H new ATOM 0 HA ARG A 11 65.281 12.692 9.752 1.00 0.00 H new ATOM 0 HB2 ARG A 11 64.146 14.491 8.557 1.00 0.00 H new ATOM 0 HB3 ARG A 11 65.672 15.083 9.185 1.00 0.00 H new ATOM 0 HG2 ARG A 11 65.833 13.917 6.445 1.00 0.00 H new ATOM 0 HG3 ARG A 11 64.842 15.358 6.563 1.00 0.00 H new ATOM 0 HD2 ARG A 11 67.482 15.468 7.985 1.00 0.00 H new ATOM 0 HD3 ARG A 11 67.557 15.427 6.235 1.00 0.00 H new ATOM 0 HE ARG A 11 65.641 17.354 6.627 1.00 0.00 H new ATOM 0 HH11 ARG A 11 68.836 16.852 8.085 1.00 0.00 H new ATOM 0 HH12 ARG A 11 69.114 18.575 8.364 1.00 0.00 H new ATOM 0 HH21 ARG A 11 65.999 19.584 6.986 1.00 0.00 H new ATOM 0 HH22 ARG A 11 67.503 20.126 7.740 1.00 0.00 H new ATOM 167 N GLN A 12 63.790 11.735 7.871 1.00 0.00 N ATOM 168 CA GLN A 12 63.101 10.855 6.943 1.00 0.00 C ATOM 169 C GLN A 12 62.136 11.657 6.067 1.00 0.00 C ATOM 170 O GLN A 12 61.875 12.827 6.337 1.00 0.00 O ATOM 171 CB GLN A 12 62.367 9.738 7.689 1.00 0.00 C ATOM 172 CG GLN A 12 61.234 10.304 8.547 1.00 0.00 C ATOM 173 CD GLN A 12 61.155 9.586 9.895 1.00 0.00 C ATOM 174 OE1 GLN A 12 61.608 8.464 10.057 1.00 0.00 O ATOM 175 NE2 GLN A 12 60.557 10.291 10.850 1.00 0.00 N ATOM 0 H GLN A 12 63.210 12.093 8.630 1.00 0.00 H new ATOM 0 HA GLN A 12 63.844 10.388 6.296 1.00 0.00 H new ATOM 0 HB2 GLN A 12 61.963 9.022 6.973 1.00 0.00 H new ATOM 0 HB3 GLN A 12 63.070 9.195 8.321 1.00 0.00 H new ATOM 0 HG2 GLN A 12 61.393 11.370 8.708 1.00 0.00 H new ATOM 0 HG3 GLN A 12 60.286 10.199 8.019 1.00 0.00 H new ATOM 0 HE21 GLN A 12 60.200 11.225 10.647 1.00 0.00 H new ATOM 0 HE22 GLN A 12 60.455 9.898 11.786 1.00 0.00 H new ATOM 184 N GLY A 13 61.632 10.993 5.037 1.00 0.00 N ATOM 185 CA GLY A 13 60.701 11.629 4.121 1.00 0.00 C ATOM 186 C GLY A 13 60.171 10.626 3.094 1.00 0.00 C ATOM 187 O GLY A 13 60.705 9.526 2.962 1.00 0.00 O ATOM 0 H GLY A 13 61.851 10.021 4.817 1.00 0.00 H new ATOM 0 HA2 GLY A 13 59.869 12.056 4.681 1.00 0.00 H new ATOM 0 HA3 GLY A 13 61.196 12.453 3.608 1.00 0.00 H new ATOM 191 N GLY A 14 59.127 11.043 2.393 1.00 0.00 N ATOM 192 CA GLY A 14 58.518 10.194 1.382 1.00 0.00 C ATOM 193 C GLY A 14 57.017 10.031 1.633 1.00 0.00 C ATOM 194 O GLY A 14 56.609 9.574 2.699 1.00 0.00 O ATOM 0 H GLY A 14 58.687 11.957 2.505 1.00 0.00 H new ATOM 0 HA2 GLY A 14 58.680 10.625 0.394 1.00 0.00 H new ATOM 0 HA3 GLY A 14 58.999 9.216 1.386 1.00 0.00 H new ATOM 198 N GLU A 15 56.237 10.416 0.633 1.00 0.00 N ATOM 199 CA GLU A 15 54.792 10.318 0.732 1.00 0.00 C ATOM 200 C GLU A 15 54.272 11.235 1.841 1.00 0.00 C ATOM 201 O GLU A 15 54.606 11.051 3.011 1.00 0.00 O ATOM 202 CB GLU A 15 54.354 8.871 0.968 1.00 0.00 C ATOM 203 CG GLU A 15 54.200 8.122 -0.357 1.00 0.00 C ATOM 204 CD GLU A 15 53.112 7.051 -0.259 1.00 0.00 C ATOM 205 OE1 GLU A 15 52.021 7.396 0.243 1.00 0.00 O ATOM 206 OE2 GLU A 15 53.397 5.912 -0.688 1.00 0.00 O ATOM 0 H GLU A 15 56.579 10.796 -0.249 1.00 0.00 H new ATOM 0 HA GLU A 15 54.361 10.644 -0.215 1.00 0.00 H new ATOM 0 HB2 GLU A 15 55.087 8.363 1.594 1.00 0.00 H new ATOM 0 HB3 GLU A 15 53.408 8.857 1.510 1.00 0.00 H new ATOM 0 HG2 GLU A 15 53.951 8.827 -1.150 1.00 0.00 H new ATOM 0 HG3 GLU A 15 55.148 7.658 -0.629 1.00 0.00 H new ATOM 332 N ASP A 22 48.864 20.441 10.856 1.00 0.00 N ATOM 333 CA ASP A 22 48.469 21.169 12.049 1.00 0.00 C ATOM 334 C ASP A 22 47.591 22.356 11.649 1.00 0.00 C ATOM 335 O ASP A 22 47.744 22.907 10.560 1.00 0.00 O ATOM 336 CB ASP A 22 49.691 21.714 12.792 1.00 0.00 C ATOM 337 CG ASP A 22 49.580 21.699 14.318 1.00 0.00 C ATOM 338 OD1 ASP A 22 48.914 22.614 14.848 1.00 0.00 O ATOM 339 OD2 ASP A 22 50.165 20.773 14.920 1.00 0.00 O ATOM 0 HA ASP A 22 47.928 20.482 12.700 1.00 0.00 H new ATOM 0 HB2 ASP A 22 50.565 21.131 12.501 1.00 0.00 H new ATOM 0 HB3 ASP A 22 49.869 22.739 12.466 1.00 0.00 H new ATOM 344 N ARG A 23 46.690 22.716 12.552 1.00 0.00 N ATOM 345 CA ARG A 23 45.786 23.827 12.307 1.00 0.00 C ATOM 346 C ARG A 23 46.568 25.140 12.241 1.00 0.00 C ATOM 347 O ARG A 23 46.001 26.190 11.942 1.00 0.00 O ATOM 348 CB ARG A 23 44.726 23.927 13.405 1.00 0.00 C ATOM 349 CG ARG A 23 43.605 22.910 13.180 1.00 0.00 C ATOM 350 CD ARG A 23 42.897 23.160 11.848 1.00 0.00 C ATOM 351 NE ARG A 23 41.468 23.466 12.084 1.00 0.00 N ATOM 352 CZ ARG A 23 40.574 23.681 11.109 1.00 0.00 C ATOM 353 NH1 ARG A 23 40.956 23.627 9.826 1.00 0.00 N ATOM 354 NH2 ARG A 23 39.298 23.952 11.417 1.00 0.00 N ATOM 0 H ARG A 23 46.567 22.257 13.455 1.00 0.00 H new ATOM 0 HA ARG A 23 45.288 23.647 11.354 1.00 0.00 H new ATOM 0 HB2 ARG A 23 45.187 23.756 14.377 1.00 0.00 H new ATOM 0 HB3 ARG A 23 44.310 24.934 13.423 1.00 0.00 H new ATOM 0 HG2 ARG A 23 44.017 21.901 13.193 1.00 0.00 H new ATOM 0 HG3 ARG A 23 42.885 22.971 13.996 1.00 0.00 H new ATOM 0 HD2 ARG A 23 43.373 23.989 11.324 1.00 0.00 H new ATOM 0 HD3 ARG A 23 42.989 22.283 11.208 1.00 0.00 H new ATOM 0 HE ARG A 23 41.143 23.516 13.050 1.00 0.00 H new ATOM 0 HH11 ARG A 23 41.927 23.422 9.591 1.00 0.00 H new ATOM 0 HH12 ARG A 23 40.276 23.791 9.084 1.00 0.00 H new ATOM 0 HH21 ARG A 23 39.007 23.995 12.394 1.00 0.00 H new ATOM 0 HH22 ARG A 23 38.618 24.116 10.675 1.00 0.00 H new ATOM 368 N ASP A 24 47.858 25.040 12.523 1.00 0.00 N ATOM 369 CA ASP A 24 48.723 26.207 12.499 1.00 0.00 C ATOM 370 C ASP A 24 49.999 25.876 11.721 1.00 0.00 C ATOM 371 O ASP A 24 51.057 26.441 11.989 1.00 0.00 O ATOM 372 CB ASP A 24 49.128 26.623 13.915 1.00 0.00 C ATOM 373 CG ASP A 24 48.734 28.047 14.308 1.00 0.00 C ATOM 374 OD1 ASP A 24 48.755 28.912 13.405 1.00 0.00 O ATOM 375 OD2 ASP A 24 48.421 28.241 15.502 1.00 0.00 O ATOM 0 H ASP A 24 48.326 24.168 12.770 1.00 0.00 H new ATOM 0 HA ASP A 24 48.175 27.022 12.026 1.00 0.00 H new ATOM 0 HB2 ASP A 24 48.677 25.929 14.624 1.00 0.00 H new ATOM 0 HB3 ASP A 24 50.209 26.521 14.012 1.00 0.00 H new ATOM 380 N GLN A 25 49.855 24.960 10.774 1.00 0.00 N ATOM 381 CA GLN A 25 50.982 24.546 9.957 1.00 0.00 C ATOM 382 C GLN A 25 50.708 24.850 8.482 1.00 0.00 C ATOM 383 O GLN A 25 49.666 25.409 8.144 1.00 0.00 O ATOM 384 CB GLN A 25 51.294 23.063 10.162 1.00 0.00 C ATOM 385 CG GLN A 25 52.371 22.871 11.232 1.00 0.00 C ATOM 386 CD GLN A 25 53.195 21.612 10.961 1.00 0.00 C ATOM 387 OE1 GLN A 25 53.020 20.926 9.968 1.00 0.00 O ATOM 388 NE2 GLN A 25 54.102 21.347 11.898 1.00 0.00 N ATOM 0 H GLN A 25 48.975 24.493 10.555 1.00 0.00 H new ATOM 0 HA GLN A 25 51.859 25.114 10.269 1.00 0.00 H new ATOM 0 HB2 GLN A 25 50.387 22.534 10.455 1.00 0.00 H new ATOM 0 HB3 GLN A 25 51.629 22.625 9.222 1.00 0.00 H new ATOM 0 HG2 GLN A 25 53.027 23.741 11.253 1.00 0.00 H new ATOM 0 HG3 GLN A 25 51.904 22.800 12.214 1.00 0.00 H new ATOM 0 HE21 GLN A 25 54.196 21.963 12.705 1.00 0.00 H new ATOM 0 HE22 GLN A 25 54.703 20.528 11.809 1.00 0.00 H new ATOM 397 N CYS A 26 51.661 24.468 7.645 1.00 0.00 N ATOM 398 CA CYS A 26 51.535 24.692 6.215 1.00 0.00 C ATOM 399 C CYS A 26 51.348 23.336 5.531 1.00 0.00 C ATOM 400 O CYS A 26 52.062 22.381 5.832 1.00 0.00 O ATOM 401 CB CYS A 26 52.738 25.453 5.653 1.00 0.00 C ATOM 402 SG CYS A 26 52.501 25.767 3.867 1.00 0.00 S ATOM 0 H CYS A 26 52.524 24.005 7.930 1.00 0.00 H new ATOM 0 HA CYS A 26 50.666 25.320 6.018 1.00 0.00 H new ATOM 0 HB2 CYS A 26 52.861 26.397 6.183 1.00 0.00 H new ATOM 0 HB3 CYS A 26 53.650 24.877 5.811 1.00 0.00 H new ATOM 0 HG CYS A 26 53.282 26.735 3.489 1.00 0.00 H new ATOM 407 N ALA A 27 50.383 23.295 4.624 1.00 0.00 N ATOM 408 CA ALA A 27 50.092 22.073 3.895 1.00 0.00 C ATOM 409 C ALA A 27 50.857 22.081 2.569 1.00 0.00 C ATOM 410 O ALA A 27 50.431 21.456 1.599 1.00 0.00 O ATOM 411 CB ALA A 27 48.580 21.945 3.694 1.00 0.00 C ATOM 0 H ALA A 27 49.792 24.089 4.377 1.00 0.00 H new ATOM 0 HA ALA A 27 50.421 21.201 4.461 1.00 0.00 H new ATOM 0 HB1 ALA A 27 48.362 21.028 3.147 1.00 0.00 H new ATOM 0 HB2 ALA A 27 48.085 21.915 4.665 1.00 0.00 H new ATOM 0 HB3 ALA A 27 48.215 22.801 3.127 1.00 0.00 H new ATOM 417 N TYR A 28 51.973 22.794 2.572 1.00 0.00 N ATOM 418 CA TYR A 28 52.802 22.891 1.382 1.00 0.00 C ATOM 419 C TYR A 28 54.254 22.526 1.694 1.00 0.00 C ATOM 420 O TYR A 28 54.779 21.546 1.167 1.00 0.00 O ATOM 421 CB TYR A 28 52.739 24.355 0.943 1.00 0.00 C ATOM 422 CG TYR A 28 53.237 24.598 -0.484 1.00 0.00 C ATOM 423 CD1 TYR A 28 54.591 24.597 -0.752 1.00 0.00 C ATOM 424 CD2 TYR A 28 52.332 24.820 -1.502 1.00 0.00 C ATOM 425 CE1 TYR A 28 55.059 24.826 -2.094 1.00 0.00 C ATOM 426 CE2 TYR A 28 52.801 25.050 -2.844 1.00 0.00 C ATOM 427 CZ TYR A 28 54.142 25.041 -3.073 1.00 0.00 C ATOM 428 OH TYR A 28 54.583 25.257 -4.342 1.00 0.00 O ATOM 0 H TYR A 28 52.323 23.310 3.379 1.00 0.00 H new ATOM 0 HA TYR A 28 52.448 22.208 0.610 1.00 0.00 H new ATOM 0 HB2 TYR A 28 51.709 24.704 1.022 1.00 0.00 H new ATOM 0 HB3 TYR A 28 53.333 24.956 1.632 1.00 0.00 H new ATOM 0 HD1 TYR A 28 55.299 24.424 0.045 1.00 0.00 H new ATOM 0 HD2 TYR A 28 51.273 24.821 -1.292 1.00 0.00 H new ATOM 0 HE1 TYR A 28 56.116 24.827 -2.318 1.00 0.00 H new ATOM 0 HE2 TYR A 28 52.104 25.226 -3.650 1.00 0.00 H new ATOM 0 HH TYR A 28 53.816 25.394 -4.936 1.00 0.00 H new ATOM 438 N CYS A 29 54.863 23.334 2.549 1.00 0.00 N ATOM 439 CA CYS A 29 56.245 23.109 2.939 1.00 0.00 C ATOM 440 C CYS A 29 56.253 22.270 4.217 1.00 0.00 C ATOM 441 O CYS A 29 57.287 21.723 4.599 1.00 0.00 O ATOM 442 CB CYS A 29 57.005 24.425 3.114 1.00 0.00 C ATOM 443 SG CYS A 29 56.150 25.483 4.339 1.00 0.00 S ATOM 0 H CYS A 29 54.425 24.146 2.983 1.00 0.00 H new ATOM 0 HA CYS A 29 56.765 22.568 2.148 1.00 0.00 H new ATOM 0 HB2 CYS A 29 58.025 24.225 3.443 1.00 0.00 H new ATOM 0 HB3 CYS A 29 57.075 24.944 2.158 1.00 0.00 H new ATOM 0 HG CYS A 29 54.917 25.666 3.969 1.00 0.00 H new ATOM 448 N LYS A 30 55.088 22.194 4.846 1.00 0.00 N ATOM 449 CA LYS A 30 54.949 21.430 6.074 1.00 0.00 C ATOM 450 C LYS A 30 55.580 22.211 7.229 1.00 0.00 C ATOM 451 O LYS A 30 56.019 21.621 8.214 1.00 0.00 O ATOM 452 CB LYS A 30 55.522 20.023 5.898 1.00 0.00 C ATOM 453 CG LYS A 30 54.658 19.195 4.945 1.00 0.00 C ATOM 454 CD LYS A 30 53.420 18.651 5.659 1.00 0.00 C ATOM 455 CE LYS A 30 52.412 18.084 4.656 1.00 0.00 C ATOM 456 NZ LYS A 30 51.526 17.098 5.313 1.00 0.00 N ATOM 0 H LYS A 30 54.232 22.649 4.528 1.00 0.00 H new ATOM 0 HA LYS A 30 53.896 21.291 6.319 1.00 0.00 H new ATOM 0 HB2 LYS A 30 56.539 20.086 5.511 1.00 0.00 H new ATOM 0 HB3 LYS A 30 55.580 19.526 6.866 1.00 0.00 H new ATOM 0 HG2 LYS A 30 54.353 19.810 4.098 1.00 0.00 H new ATOM 0 HG3 LYS A 30 55.243 18.368 4.544 1.00 0.00 H new ATOM 0 HD2 LYS A 30 53.715 17.873 6.363 1.00 0.00 H new ATOM 0 HD3 LYS A 30 52.952 19.446 6.240 1.00 0.00 H new ATOM 0 HE2 LYS A 30 51.816 18.893 4.234 1.00 0.00 H new ATOM 0 HE3 LYS A 30 52.940 17.612 3.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 50.848 16.723 4.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 52.098 16.318 5.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 51.008 17.559 6.088 1.00 0.00 H new ATOM 470 N GLU A 31 55.605 23.526 7.069 1.00 0.00 N ATOM 471 CA GLU A 31 56.174 24.393 8.086 1.00 0.00 C ATOM 472 C GLU A 31 55.140 24.682 9.176 1.00 0.00 C ATOM 473 O GLU A 31 54.026 24.163 9.133 1.00 0.00 O ATOM 474 CB GLU A 31 56.697 25.692 7.469 1.00 0.00 C ATOM 475 CG GLU A 31 58.189 25.583 7.145 1.00 0.00 C ATOM 476 CD GLU A 31 58.538 26.391 5.892 1.00 0.00 C ATOM 477 OE1 GLU A 31 58.498 27.637 5.992 1.00 0.00 O ATOM 478 OE2 GLU A 31 58.838 25.745 4.866 1.00 0.00 O ATOM 0 H GLU A 31 55.240 24.012 6.250 1.00 0.00 H new ATOM 0 HA GLU A 31 57.020 23.879 8.542 1.00 0.00 H new ATOM 0 HB2 GLU A 31 56.139 25.917 6.560 1.00 0.00 H new ATOM 0 HB3 GLU A 31 56.530 26.519 8.159 1.00 0.00 H new ATOM 0 HG2 GLU A 31 58.776 25.944 7.990 1.00 0.00 H new ATOM 0 HG3 GLU A 31 58.457 24.537 6.994 1.00 0.00 H new ATOM 485 N LYS A 32 55.547 25.509 10.128 1.00 0.00 N ATOM 486 CA LYS A 32 54.670 25.874 11.228 1.00 0.00 C ATOM 487 C LYS A 32 54.719 27.389 11.434 1.00 0.00 C ATOM 488 O LYS A 32 55.794 27.960 11.610 1.00 0.00 O ATOM 489 CB LYS A 32 55.023 25.071 12.482 1.00 0.00 C ATOM 490 CG LYS A 32 54.136 25.478 13.661 1.00 0.00 C ATOM 491 CD LYS A 32 54.753 26.644 14.435 1.00 0.00 C ATOM 492 CE LYS A 32 53.831 27.865 14.416 1.00 0.00 C ATOM 493 NZ LYS A 32 53.483 28.272 15.796 1.00 0.00 N ATOM 0 H LYS A 32 56.472 25.937 10.160 1.00 0.00 H new ATOM 0 HA LYS A 32 53.637 25.618 10.993 1.00 0.00 H new ATOM 0 HB2 LYS A 32 54.903 24.006 12.282 1.00 0.00 H new ATOM 0 HB3 LYS A 32 56.070 25.231 12.738 1.00 0.00 H new ATOM 0 HG2 LYS A 32 53.148 25.761 13.297 1.00 0.00 H new ATOM 0 HG3 LYS A 32 53.998 24.627 14.328 1.00 0.00 H new ATOM 0 HD2 LYS A 32 54.941 26.342 15.465 1.00 0.00 H new ATOM 0 HD3 LYS A 32 55.717 26.905 13.998 1.00 0.00 H new ATOM 0 HE2 LYS A 32 54.321 28.690 13.900 1.00 0.00 H new ATOM 0 HE3 LYS A 32 52.923 27.634 13.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 52.857 29.102 15.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 52.996 27.489 16.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 54.351 28.512 16.316 1.00 0.00 H new ATOM 507 N GLY A 33 53.542 27.996 11.403 1.00 0.00 N ATOM 508 CA GLY A 33 53.437 29.434 11.584 1.00 0.00 C ATOM 509 C GLY A 33 52.515 30.053 10.531 1.00 0.00 C ATOM 510 O GLY A 33 51.660 30.875 10.855 1.00 0.00 O ATOM 0 H GLY A 33 52.653 27.519 11.255 1.00 0.00 H new ATOM 0 HA2 GLY A 33 53.054 29.652 12.581 1.00 0.00 H new ATOM 0 HA3 GLY A 33 54.427 29.886 11.517 1.00 0.00 H new ATOM 514 N HIS A 34 52.723 29.635 9.291 1.00 0.00 N ATOM 515 CA HIS A 34 51.921 30.138 8.188 1.00 0.00 C ATOM 516 C HIS A 34 51.077 29.002 7.608 1.00 0.00 C ATOM 517 O HIS A 34 51.283 27.836 7.942 1.00 0.00 O ATOM 518 CB HIS A 34 52.805 30.815 7.139 1.00 0.00 C ATOM 519 CG HIS A 34 53.658 29.855 6.344 1.00 0.00 C ATOM 520 ND1 HIS A 34 54.924 29.466 6.746 1.00 0.00 N ATOM 521 CD2 HIS A 34 53.414 29.211 5.166 1.00 0.00 C ATOM 522 CE1 HIS A 34 55.410 28.628 5.843 1.00 0.00 C ATOM 523 NE2 HIS A 34 54.473 28.471 4.866 1.00 0.00 N ATOM 0 H HIS A 34 53.435 28.954 9.026 1.00 0.00 H new ATOM 0 HA HIS A 34 51.236 30.904 8.551 1.00 0.00 H new ATOM 0 HB2 HIS A 34 52.172 31.377 6.452 1.00 0.00 H new ATOM 0 HB3 HIS A 34 53.454 31.536 7.636 1.00 0.00 H new ATOM 0 HD1 HIS A 34 55.401 29.773 7.594 1.00 0.00 H new ATOM 0 HD2 HIS A 34 52.512 29.290 4.578 1.00 0.00 H new ATOM 0 HE1 HIS A 34 56.379 28.152 5.875 1.00 0.00 H new ATOM 531 N TRP A 35 50.142 29.382 6.749 1.00 0.00 N ATOM 532 CA TRP A 35 49.265 28.410 6.118 1.00 0.00 C ATOM 533 C TRP A 35 49.702 28.253 4.661 1.00 0.00 C ATOM 534 O TRP A 35 50.479 29.060 4.152 1.00 0.00 O ATOM 535 CB TRP A 35 47.798 28.821 6.262 1.00 0.00 C ATOM 536 CG TRP A 35 47.123 28.288 7.526 1.00 0.00 C ATOM 537 CD1 TRP A 35 47.579 28.329 8.786 1.00 0.00 C ATOM 538 CD2 TRP A 35 45.843 27.627 7.604 1.00 0.00 C ATOM 539 NE1 TRP A 35 46.691 27.746 9.665 1.00 0.00 N ATOM 540 CE2 TRP A 35 45.601 27.305 8.925 1.00 0.00 C ATOM 541 CE3 TRP A 35 44.918 27.311 6.593 1.00 0.00 C ATOM 542 CZ2 TRP A 35 44.440 26.652 9.354 1.00 0.00 C ATOM 543 CZ3 TRP A 35 43.763 26.658 7.038 1.00 0.00 C ATOM 544 CH2 TRP A 35 43.505 26.327 8.363 1.00 0.00 C ATOM 0 H TRP A 35 49.973 30.350 6.475 1.00 0.00 H new ATOM 0 HA TRP A 35 49.346 27.441 6.611 1.00 0.00 H new ATOM 0 HB2 TRP A 35 47.735 29.909 6.260 1.00 0.00 H new ATOM 0 HB3 TRP A 35 47.245 28.468 5.391 1.00 0.00 H new ATOM 0 HD1 TRP A 35 48.524 28.764 9.076 1.00 0.00 H new ATOM 0 HE1 TRP A 35 46.812 27.655 10.674 1.00 0.00 H new ATOM 0 HE3 TRP A 35 45.086 27.553 5.554 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 44.274 26.411 10.394 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 43.020 26.393 6.300 1.00 0.00 H new ATOM 0 HH2 TRP A 35 42.588 25.822 8.627 1.00 0.00 H new ATOM 555 N ALA A 36 49.185 27.209 4.030 1.00 0.00 N ATOM 556 CA ALA A 36 49.512 26.937 2.640 1.00 0.00 C ATOM 557 C ALA A 36 49.117 28.141 1.782 1.00 0.00 C ATOM 558 O ALA A 36 49.830 28.503 0.848 1.00 0.00 O ATOM 559 CB ALA A 36 48.816 25.649 2.195 1.00 0.00 C ATOM 0 H ALA A 36 48.542 26.541 4.455 1.00 0.00 H new ATOM 0 HA ALA A 36 50.585 26.786 2.520 1.00 0.00 H new ATOM 0 HB1 ALA A 36 49.061 25.445 1.153 1.00 0.00 H new ATOM 0 HB2 ALA A 36 49.154 24.820 2.816 1.00 0.00 H new ATOM 0 HB3 ALA A 36 47.737 25.764 2.298 1.00 0.00 H new ATOM 565 N LYS A 37 47.981 28.727 2.130 1.00 0.00 N ATOM 566 CA LYS A 37 47.482 29.882 1.403 1.00 0.00 C ATOM 567 C LYS A 37 48.393 31.081 1.672 1.00 0.00 C ATOM 568 O LYS A 37 48.213 32.147 1.085 1.00 0.00 O ATOM 569 CB LYS A 37 46.013 30.137 1.745 1.00 0.00 C ATOM 570 CG LYS A 37 45.093 29.244 0.913 1.00 0.00 C ATOM 571 CD LYS A 37 44.867 27.896 1.600 1.00 0.00 C ATOM 572 CE LYS A 37 45.508 26.759 0.803 1.00 0.00 C ATOM 573 NZ LYS A 37 44.474 25.981 0.086 1.00 0.00 N ATOM 0 H LYS A 37 47.392 28.424 2.906 1.00 0.00 H new ATOM 0 HA LYS A 37 47.508 29.696 0.329 1.00 0.00 H new ATOM 0 HB2 LYS A 37 45.845 29.950 2.806 1.00 0.00 H new ATOM 0 HB3 LYS A 37 45.770 31.184 1.564 1.00 0.00 H new ATOM 0 HG2 LYS A 37 44.136 29.743 0.761 1.00 0.00 H new ATOM 0 HG3 LYS A 37 45.530 29.085 -0.073 1.00 0.00 H new ATOM 0 HD2 LYS A 37 45.287 27.922 2.605 1.00 0.00 H new ATOM 0 HD3 LYS A 37 43.798 27.713 1.706 1.00 0.00 H new ATOM 0 HE2 LYS A 37 46.225 27.166 0.090 1.00 0.00 H new ATOM 0 HE3 LYS A 37 46.063 26.104 1.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 44.927 25.213 -0.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 43.805 25.577 0.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 43.962 26.605 -0.569 1.00 0.00 H new ATOM 587 N ASP A 38 49.353 30.867 2.560 1.00 0.00 N ATOM 588 CA ASP A 38 50.294 31.917 2.914 1.00 0.00 C ATOM 589 C ASP A 38 51.718 31.361 2.856 1.00 0.00 C ATOM 590 O ASP A 38 52.618 31.882 3.512 1.00 0.00 O ATOM 591 CB ASP A 38 50.042 32.425 4.335 1.00 0.00 C ATOM 592 CG ASP A 38 50.038 33.947 4.486 1.00 0.00 C ATOM 593 OD1 ASP A 38 50.376 34.617 3.487 1.00 0.00 O ATOM 594 OD2 ASP A 38 49.697 34.406 5.598 1.00 0.00 O ATOM 0 H ASP A 38 49.500 29.982 3.045 1.00 0.00 H new ATOM 0 HA ASP A 38 50.165 32.738 2.209 1.00 0.00 H new ATOM 0 HB2 ASP A 38 49.082 32.038 4.678 1.00 0.00 H new ATOM 0 HB3 ASP A 38 50.806 32.012 4.993 1.00 0.00 H new ATOM 599 N CYS A 39 51.877 30.310 2.064 1.00 0.00 N ATOM 600 CA CYS A 39 53.176 29.678 1.912 1.00 0.00 C ATOM 601 C CYS A 39 54.076 30.618 1.107 1.00 0.00 C ATOM 602 O CYS A 39 53.665 31.145 0.074 1.00 0.00 O ATOM 603 CB CYS A 39 53.061 28.300 1.258 1.00 0.00 C ATOM 604 SG CYS A 39 54.666 27.425 1.358 1.00 0.00 S ATOM 0 H CYS A 39 51.128 29.881 1.521 1.00 0.00 H new ATOM 0 HA CYS A 39 53.617 29.506 2.894 1.00 0.00 H new ATOM 0 HB2 CYS A 39 52.287 27.716 1.755 1.00 0.00 H new ATOM 0 HB3 CYS A 39 52.760 28.407 0.216 1.00 0.00 H new ATOM 0 HG CYS A 39 54.633 26.370 0.599 1.00 0.00 H new ATOM 609 N PRO A 40 55.320 30.805 1.624 1.00 0.00 N ATOM 610 CA PRO A 40 56.282 31.673 0.965 1.00 0.00 C ATOM 611 C PRO A 40 56.863 31.000 -0.281 1.00 0.00 C ATOM 612 O PRO A 40 57.711 31.575 -0.962 1.00 0.00 O ATOM 613 CB PRO A 40 57.332 31.971 2.023 1.00 0.00 C ATOM 614 CG PRO A 40 57.172 30.895 3.084 1.00 0.00 C ATOM 615 CD PRO A 40 55.843 30.197 2.845 1.00 0.00 C ATOM 0 HA PRO A 40 55.834 32.596 0.597 1.00 0.00 H new ATOM 0 HB2 PRO A 40 58.334 31.951 1.595 1.00 0.00 H new ATOM 0 HB3 PRO A 40 57.187 32.964 2.449 1.00 0.00 H new ATOM 0 HG2 PRO A 40 57.993 30.181 3.030 1.00 0.00 H new ATOM 0 HG3 PRO A 40 57.198 31.335 4.081 1.00 0.00 H new ATOM 0 HD2 PRO A 40 55.976 29.122 2.726 1.00 0.00 H new ATOM 0 HD3 PRO A 40 55.162 30.343 3.684 1.00 0.00 H new ATOM 623 N LYS A 41 56.383 29.793 -0.541 1.00 0.00 N ATOM 624 CA LYS A 41 56.844 29.037 -1.692 1.00 0.00 C ATOM 625 C LYS A 41 55.880 29.257 -2.861 1.00 0.00 C ATOM 626 O LYS A 41 56.228 29.006 -4.014 1.00 0.00 O ATOM 627 CB LYS A 41 57.037 27.565 -1.325 1.00 0.00 C ATOM 628 CG LYS A 41 58.384 27.344 -0.633 1.00 0.00 C ATOM 629 CD LYS A 41 58.209 26.574 0.677 1.00 0.00 C ATOM 630 CE LYS A 41 58.862 25.193 0.592 1.00 0.00 C ATOM 631 NZ LYS A 41 59.718 24.951 1.774 1.00 0.00 N ATOM 0 H LYS A 41 55.679 29.320 0.026 1.00 0.00 H new ATOM 0 HA LYS A 41 57.823 29.393 -2.013 1.00 0.00 H new ATOM 0 HB2 LYS A 41 56.229 27.241 -0.668 1.00 0.00 H new ATOM 0 HB3 LYS A 41 56.981 26.952 -2.225 1.00 0.00 H new ATOM 0 HG2 LYS A 41 59.051 26.793 -1.296 1.00 0.00 H new ATOM 0 HG3 LYS A 41 58.856 28.306 -0.433 1.00 0.00 H new ATOM 0 HD2 LYS A 41 58.651 27.139 1.497 1.00 0.00 H new ATOM 0 HD3 LYS A 41 57.148 26.465 0.900 1.00 0.00 H new ATOM 0 HE2 LYS A 41 58.092 24.424 0.529 1.00 0.00 H new ATOM 0 HE3 LYS A 41 59.459 25.122 -0.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 59.646 23.953 2.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 60.706 25.174 1.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 59.404 25.556 2.560 1.00 0.00 H new ATOM 667 N PRO A 43 54.556 29.735 -5.788 1.00 0.00 N ATOM 668 CA PRO A 43 55.173 30.185 -7.023 1.00 0.00 C ATOM 669 C PRO A 43 54.182 30.984 -7.873 1.00 0.00 C ATOM 670 O PRO A 43 52.971 30.839 -7.719 1.00 0.00 O ATOM 671 CB PRO A 43 55.655 28.916 -7.708 1.00 0.00 C ATOM 672 CG PRO A 43 54.883 27.776 -7.063 1.00 0.00 C ATOM 673 CD PRO A 43 54.233 28.312 -5.797 1.00 0.00 C ATOM 0 HA PRO A 43 56.004 30.870 -6.852 1.00 0.00 H new ATOM 0 HB2 PRO A 43 55.468 28.956 -8.781 1.00 0.00 H new ATOM 0 HB3 PRO A 43 56.729 28.785 -7.576 1.00 0.00 H new ATOM 0 HG2 PRO A 43 54.127 27.392 -7.747 1.00 0.00 H new ATOM 0 HG3 PRO A 43 55.551 26.947 -6.828 1.00 0.00 H new ATOM 0 HD2 PRO A 43 53.155 28.151 -5.807 1.00 0.00 H new ATOM 0 HD3 PRO A 43 54.622 27.812 -4.910 1.00 0.00 H new ATOM 681 N ARG A 44 54.734 31.808 -8.751 1.00 0.00 N ATOM 682 CA ARG A 44 53.914 32.629 -9.625 1.00 0.00 C ATOM 683 C ARG A 44 54.479 32.619 -11.047 1.00 0.00 C ATOM 684 O ARG A 44 55.690 32.527 -11.237 1.00 0.00 O ATOM 685 CB ARG A 44 53.846 34.072 -9.121 1.00 0.00 C ATOM 686 CG ARG A 44 55.235 34.713 -9.103 1.00 0.00 C ATOM 687 CD ARG A 44 55.165 36.184 -9.517 1.00 0.00 C ATOM 688 NE ARG A 44 56.388 36.893 -9.075 1.00 0.00 N ATOM 689 CZ ARG A 44 56.728 38.125 -9.478 1.00 0.00 C ATOM 690 NH1 ARG A 44 55.941 38.792 -10.333 1.00 0.00 N ATOM 691 NH2 ARG A 44 57.856 38.689 -9.025 1.00 0.00 N ATOM 0 H ARG A 44 55.740 31.925 -8.876 1.00 0.00 H new ATOM 0 HA ARG A 44 52.908 32.209 -9.627 1.00 0.00 H new ATOM 0 HB2 ARG A 44 53.182 34.653 -9.760 1.00 0.00 H new ATOM 0 HB3 ARG A 44 53.420 34.091 -8.118 1.00 0.00 H new ATOM 0 HG2 ARG A 44 55.664 34.633 -8.104 1.00 0.00 H new ATOM 0 HG3 ARG A 44 55.898 34.172 -9.779 1.00 0.00 H new ATOM 0 HD2 ARG A 44 55.061 36.261 -10.599 1.00 0.00 H new ATOM 0 HD3 ARG A 44 54.284 36.652 -9.078 1.00 0.00 H new ATOM 0 HE ARG A 44 57.010 36.414 -8.424 1.00 0.00 H new ATOM 0 HH11 ARG A 44 55.083 38.362 -10.677 1.00 0.00 H new ATOM 0 HH12 ARG A 44 56.200 39.730 -10.639 1.00 0.00 H new ATOM 0 HH21 ARG A 44 58.455 38.181 -8.374 1.00 0.00 H new ATOM 0 HH22 ARG A 44 58.116 39.627 -9.331 1.00 0.00 H new ATOM 705 N GLY A 45 53.574 32.715 -12.010 1.00 0.00 N ATOM 706 CA GLY A 45 53.967 32.719 -13.408 1.00 0.00 C ATOM 707 C GLY A 45 54.523 31.356 -13.825 1.00 0.00 C ATOM 708 O GLY A 45 54.575 30.429 -13.017 1.00 0.00 O ATOM 0 H GLY A 45 52.570 32.791 -11.849 1.00 0.00 H new ATOM 0 HA2 GLY A 45 53.108 32.971 -14.030 1.00 0.00 H new ATOM 0 HA3 GLY A 45 54.719 33.490 -13.576 1.00 0.00 H new ATOM 712 N PRO A 46 54.935 31.274 -15.118 1.00 0.00 N ATOM 713 CA PRO A 46 54.840 32.418 -16.008 1.00 0.00 C ATOM 714 C PRO A 46 53.392 32.649 -16.448 1.00 0.00 C ATOM 715 O PRO A 46 52.541 31.779 -16.277 1.00 0.00 O ATOM 716 CB PRO A 46 55.768 32.095 -17.167 1.00 0.00 C ATOM 717 CG PRO A 46 55.990 30.592 -17.116 1.00 0.00 C ATOM 718 CD PRO A 46 55.503 30.094 -15.766 1.00 0.00 C ATOM 0 HA PRO A 46 55.136 33.351 -15.528 1.00 0.00 H new ATOM 0 HB2 PRO A 46 55.324 32.392 -18.117 1.00 0.00 H new ATOM 0 HB3 PRO A 46 56.712 32.633 -17.074 1.00 0.00 H new ATOM 0 HG2 PRO A 46 55.448 30.099 -17.923 1.00 0.00 H new ATOM 0 HG3 PRO A 46 57.046 30.357 -17.251 1.00 0.00 H new ATOM 0 HD2 PRO A 46 54.757 29.307 -15.880 1.00 0.00 H new ATOM 0 HD3 PRO A 46 56.321 29.675 -15.180 1.00 0.00 H new ATOM 726 N ARG A 47 53.159 33.829 -17.006 1.00 0.00 N ATOM 727 CA ARG A 47 51.830 34.186 -17.473 1.00 0.00 C ATOM 728 C ARG A 47 51.923 35.175 -18.635 1.00 0.00 C ATOM 729 O ARG A 47 51.290 36.231 -18.611 1.00 0.00 O ATOM 730 CB ARG A 47 51.000 34.809 -16.347 1.00 0.00 C ATOM 731 CG ARG A 47 51.646 36.102 -15.842 1.00 0.00 C ATOM 732 CD ARG A 47 50.655 37.266 -15.896 1.00 0.00 C ATOM 733 NE ARG A 47 50.245 37.646 -14.526 1.00 0.00 N ATOM 734 CZ ARG A 47 49.144 38.354 -14.240 1.00 0.00 C ATOM 735 NH1 ARG A 47 48.335 38.762 -15.227 1.00 0.00 N ATOM 736 NH2 ARG A 47 48.850 38.653 -12.967 1.00 0.00 N ATOM 0 H ARG A 47 53.868 34.549 -17.145 1.00 0.00 H new ATOM 0 HA ARG A 47 51.340 33.272 -17.808 1.00 0.00 H new ATOM 0 HB2 ARG A 47 49.992 35.018 -16.706 1.00 0.00 H new ATOM 0 HB3 ARG A 47 50.905 34.100 -15.525 1.00 0.00 H new ATOM 0 HG2 ARG A 47 51.994 35.963 -14.819 1.00 0.00 H new ATOM 0 HG3 ARG A 47 52.521 36.336 -16.448 1.00 0.00 H new ATOM 0 HD2 ARG A 47 51.111 38.119 -16.398 1.00 0.00 H new ATOM 0 HD3 ARG A 47 49.780 36.982 -16.481 1.00 0.00 H new ATOM 0 HE ARG A 47 50.838 37.350 -13.750 1.00 0.00 H new ATOM 0 HH11 ARG A 47 48.557 38.534 -16.196 1.00 0.00 H new ATOM 0 HH12 ARG A 47 47.497 39.301 -15.009 1.00 0.00 H new ATOM 0 HH21 ARG A 47 49.465 38.342 -12.215 1.00 0.00 H new ATOM 0 HH22 ARG A 47 48.012 39.192 -12.750 1.00 0.00 H new ATOM 750 N GLY A 48 52.717 34.800 -19.628 1.00 0.00 N ATOM 751 CA GLY A 48 52.902 35.642 -20.797 1.00 0.00 C ATOM 752 C GLY A 48 54.218 35.314 -21.507 1.00 0.00 C ATOM 753 O GLY A 48 55.266 35.855 -21.159 1.00 0.00 O ATOM 0 H GLY A 48 53.239 33.924 -19.646 1.00 0.00 H new ATOM 0 HA2 GLY A 48 52.069 35.502 -21.486 1.00 0.00 H new ATOM 0 HA3 GLY A 48 52.897 36.690 -20.499 1.00 0.00 H new ATOM 757 N PRO A 49 54.117 34.407 -22.514 1.00 0.00 N ATOM 758 CA PRO A 49 55.287 34.000 -23.275 1.00 0.00 C ATOM 759 C PRO A 49 55.709 35.095 -24.257 1.00 0.00 C ATOM 760 O PRO A 49 54.955 36.034 -24.508 1.00 0.00 O ATOM 761 CB PRO A 49 54.878 32.709 -23.965 1.00 0.00 C ATOM 762 CG PRO A 49 53.359 32.686 -23.940 1.00 0.00 C ATOM 763 CD PRO A 49 52.892 33.745 -22.954 1.00 0.00 C ATOM 0 HA PRO A 49 56.163 33.840 -22.647 1.00 0.00 H new ATOM 0 HB2 PRO A 49 55.252 32.678 -24.988 1.00 0.00 H new ATOM 0 HB3 PRO A 49 55.290 31.842 -23.448 1.00 0.00 H new ATOM 0 HG2 PRO A 49 52.958 32.886 -24.934 1.00 0.00 H new ATOM 0 HG3 PRO A 49 52.997 31.702 -23.643 1.00 0.00 H new ATOM 0 HD2 PRO A 49 52.208 34.451 -23.425 1.00 0.00 H new ATOM 0 HD3 PRO A 49 52.360 33.297 -22.114 1.00 0.00 H new ATOM 771 N ARG A 50 56.914 34.939 -24.785 1.00 0.00 N ATOM 772 CA ARG A 50 57.446 35.902 -25.734 1.00 0.00 C ATOM 773 C ARG A 50 57.468 35.305 -27.142 1.00 0.00 C ATOM 774 O ARG A 50 57.975 34.203 -27.344 1.00 0.00 O ATOM 775 CB ARG A 50 58.864 36.331 -25.347 1.00 0.00 C ATOM 776 CG ARG A 50 58.983 37.856 -25.310 1.00 0.00 C ATOM 777 CD ARG A 50 60.443 38.295 -25.460 1.00 0.00 C ATOM 778 NE ARG A 50 60.610 39.676 -24.955 1.00 0.00 N ATOM 779 CZ ARG A 50 61.693 40.109 -24.297 1.00 0.00 C ATOM 780 NH1 ARG A 50 62.712 39.271 -24.058 1.00 0.00 N ATOM 781 NH2 ARG A 50 61.758 41.379 -23.876 1.00 0.00 N ATOM 0 H ARG A 50 57.537 34.160 -24.574 1.00 0.00 H new ATOM 0 HA ARG A 50 56.796 36.777 -25.717 1.00 0.00 H new ATOM 0 HB2 ARG A 50 59.119 35.919 -24.371 1.00 0.00 H new ATOM 0 HB3 ARG A 50 59.579 35.924 -26.062 1.00 0.00 H new ATOM 0 HG2 ARG A 50 58.384 38.291 -26.110 1.00 0.00 H new ATOM 0 HG3 ARG A 50 58.580 38.233 -24.370 1.00 0.00 H new ATOM 0 HD2 ARG A 50 61.094 37.616 -24.909 1.00 0.00 H new ATOM 0 HD3 ARG A 50 60.741 38.243 -26.507 1.00 0.00 H new ATOM 0 HE ARG A 50 59.853 40.340 -25.118 1.00 0.00 H new ATOM 0 HH11 ARG A 50 62.662 38.304 -24.377 1.00 0.00 H new ATOM 0 HH12 ARG A 50 63.537 39.601 -23.557 1.00 0.00 H new ATOM 0 HH21 ARG A 50 60.982 42.016 -24.057 1.00 0.00 H new ATOM 0 HH22 ARG A 50 62.583 41.709 -23.375 1.00 0.00 H new ATOM 795 N PRO A 51 56.896 36.078 -28.103 1.00 0.00 N ATOM 796 CA PRO A 51 56.845 35.637 -29.487 1.00 0.00 C ATOM 797 C PRO A 51 58.217 35.761 -30.153 1.00 0.00 C ATOM 798 O PRO A 51 59.049 36.558 -29.724 1.00 0.00 O ATOM 799 CB PRO A 51 55.786 36.509 -30.140 1.00 0.00 C ATOM 800 CG PRO A 51 55.616 37.712 -29.226 1.00 0.00 C ATOM 801 CD PRO A 51 56.286 37.388 -27.900 1.00 0.00 C ATOM 0 HA PRO A 51 56.587 34.582 -29.583 1.00 0.00 H new ATOM 0 HB2 PRO A 51 56.095 36.818 -31.139 1.00 0.00 H new ATOM 0 HB3 PRO A 51 54.847 35.967 -30.251 1.00 0.00 H new ATOM 0 HG2 PRO A 51 56.065 38.598 -29.674 1.00 0.00 H new ATOM 0 HG3 PRO A 51 54.559 37.931 -29.076 1.00 0.00 H new ATOM 0 HD2 PRO A 51 57.034 38.137 -27.641 1.00 0.00 H new ATOM 0 HD3 PRO A 51 55.562 37.366 -27.086 1.00 0.00 H new ATOM 809 N GLN A 52 58.410 34.961 -31.191 1.00 0.00 N ATOM 810 CA GLN A 52 59.666 34.971 -31.922 1.00 0.00 C ATOM 811 C GLN A 52 59.513 34.230 -33.251 1.00 0.00 C ATOM 812 O GLN A 52 59.071 33.084 -33.280 1.00 0.00 O ATOM 813 CB GLN A 52 60.793 34.365 -31.082 1.00 0.00 C ATOM 814 CG GLN A 52 60.533 32.883 -30.804 1.00 0.00 C ATOM 815 CD GLN A 52 61.300 32.415 -29.566 1.00 0.00 C ATOM 816 OE1 GLN A 52 60.833 32.511 -28.442 1.00 0.00 O ATOM 817 NE2 GLN A 52 62.499 31.905 -29.832 1.00 0.00 N ATOM 0 H GLN A 52 57.717 34.301 -31.544 1.00 0.00 H new ATOM 0 HA GLN A 52 59.932 36.006 -32.135 1.00 0.00 H new ATOM 0 HB2 GLN A 52 61.743 34.480 -31.604 1.00 0.00 H new ATOM 0 HB3 GLN A 52 60.880 34.906 -30.140 1.00 0.00 H new ATOM 0 HG2 GLN A 52 59.465 32.718 -30.659 1.00 0.00 H new ATOM 0 HG3 GLN A 52 60.832 32.289 -31.668 1.00 0.00 H new ATOM 0 HE21 GLN A 52 62.829 31.854 -30.796 1.00 0.00 H new ATOM 0 HE22 GLN A 52 63.088 31.565 -29.072 1.00 0.00 H new ATOM 826 N THR A 53 59.889 34.917 -34.321 1.00 0.00 N ATOM 827 CA THR A 53 59.799 34.338 -35.651 1.00 0.00 C ATOM 828 C THR A 53 61.081 34.613 -36.439 1.00 0.00 C ATOM 829 O THR A 53 61.573 35.741 -36.457 1.00 0.00 O ATOM 830 CB THR A 53 58.542 34.891 -36.323 1.00 0.00 C ATOM 831 OG1 THR A 53 58.534 34.274 -37.607 1.00 0.00 O ATOM 832 CG2 THR A 53 58.650 36.387 -36.629 1.00 0.00 C ATOM 0 H THR A 53 60.256 35.868 -34.294 1.00 0.00 H new ATOM 0 HA THR A 53 59.709 33.253 -35.605 1.00 0.00 H new ATOM 0 HB THR A 53 57.680 34.714 -35.680 1.00 0.00 H new ATOM 0 HG1 THR A 53 57.749 34.576 -38.110 1.00 0.00 H new ATOM 0 HG21 THR A 53 57.731 36.728 -37.105 1.00 0.00 H new ATOM 0 HG22 THR A 53 58.804 36.938 -35.701 1.00 0.00 H new ATOM 0 HG23 THR A 53 59.492 36.562 -37.299 1.00 0.00 H new ATOM 840 N SER A 54 61.586 33.564 -37.072 1.00 0.00 N ATOM 841 CA SER A 54 62.801 33.679 -37.861 1.00 0.00 C ATOM 842 C SER A 54 62.471 33.559 -39.349 1.00 0.00 C ATOM 843 O SER A 54 61.450 32.981 -39.718 1.00 0.00 O ATOM 844 CB SER A 54 63.823 32.614 -37.455 1.00 0.00 C ATOM 845 OG SER A 54 65.007 33.191 -36.911 1.00 0.00 O ATOM 0 H SER A 54 61.176 32.630 -37.054 1.00 0.00 H new ATOM 0 HA SER A 54 63.242 34.658 -37.672 1.00 0.00 H new ATOM 0 HB2 SER A 54 63.376 31.944 -36.721 1.00 0.00 H new ATOM 0 HB3 SER A 54 64.081 32.009 -38.324 1.00 0.00 H new ATOM 0 HG SER A 54 65.633 32.479 -36.663 1.00 0.00 H new