USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 239 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.893 K(o=0.89,f=-5.9!) USER MOD Single : A 13 SER OG : rot 79:sc= 1.2 USER MOD Single : A 16 SER OG : rot 107:sc= 0.0114 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 37.356 24.944 27.294 1.00 0.00 N ATOM 2 CA GLY A 1 37.632 24.374 25.967 1.00 0.00 C ATOM 3 C GLY A 1 38.235 25.404 25.038 1.00 0.00 C ATOM 4 O GLY A 1 37.658 26.473 24.847 1.00 0.00 O ATOM 0 H1 GLY A 1 36.943 24.212 27.907 1.00 0.00 H new ATOM 0 H2 GLY A 1 38.242 25.289 27.715 1.00 0.00 H new ATOM 0 H3 GLY A 1 36.687 25.735 27.200 1.00 0.00 H new ATOM 0 HA2 GLY A 1 38.313 23.529 26.067 1.00 0.00 H new ATOM 0 HA3 GLY A 1 36.708 23.989 25.535 1.00 0.00 H new ATOM 10 N SER A 2 39.383 25.076 24.447 1.00 0.00 N ATOM 11 CA SER A 2 40.179 25.936 23.552 1.00 0.00 C ATOM 12 C SER A 2 40.173 25.504 22.080 1.00 0.00 C ATOM 13 O SER A 2 40.696 26.225 21.231 1.00 0.00 O ATOM 14 CB SER A 2 41.616 26.023 24.076 1.00 0.00 C ATOM 15 OG SER A 2 42.189 24.740 24.232 1.00 0.00 O ATOM 0 H SER A 2 39.810 24.160 24.582 1.00 0.00 H new ATOM 0 HA SER A 2 39.701 26.916 23.565 1.00 0.00 H new ATOM 0 HB2 SER A 2 42.221 26.611 23.386 1.00 0.00 H new ATOM 0 HB3 SER A 2 41.625 26.545 25.033 1.00 0.00 H new ATOM 0 HG SER A 2 43.106 24.830 24.566 1.00 0.00 H new ATOM 21 N ALA A 3 39.585 24.352 21.749 1.00 0.00 N ATOM 22 CA ALA A 3 39.290 23.922 20.376 1.00 0.00 C ATOM 23 C ALA A 3 37.796 24.125 20.027 1.00 0.00 C ATOM 24 O ALA A 3 37.076 24.843 20.732 1.00 0.00 O ATOM 25 CB ALA A 3 39.776 22.474 20.208 1.00 0.00 C ATOM 0 H ALA A 3 39.291 23.670 22.449 1.00 0.00 H new ATOM 0 HA ALA A 3 39.826 24.542 19.658 1.00 0.00 H new ATOM 0 HB1 ALA A 3 39.566 22.135 19.194 1.00 0.00 H new ATOM 0 HB2 ALA A 3 40.849 22.427 20.391 1.00 0.00 H new ATOM 0 HB3 ALA A 3 39.258 21.831 20.920 1.00 0.00 H new ATOM 31 N PHE A 4 37.320 23.493 18.953 1.00 0.00 N ATOM 32 CA PHE A 4 35.926 23.527 18.495 1.00 0.00 C ATOM 33 C PHE A 4 35.202 22.203 18.814 1.00 0.00 C ATOM 34 O PHE A 4 35.803 21.251 19.322 1.00 0.00 O ATOM 35 CB PHE A 4 35.900 23.883 16.995 1.00 0.00 C ATOM 36 CG PHE A 4 36.561 25.215 16.669 1.00 0.00 C ATOM 37 CD1 PHE A 4 37.963 25.304 16.569 1.00 0.00 C ATOM 38 CD2 PHE A 4 35.776 26.377 16.516 1.00 0.00 C ATOM 39 CE1 PHE A 4 38.582 26.553 16.380 1.00 0.00 C ATOM 40 CE2 PHE A 4 36.391 27.622 16.307 1.00 0.00 C ATOM 41 CZ PHE A 4 37.795 27.711 16.259 1.00 0.00 C ATOM 0 H PHE A 4 37.916 22.921 18.354 1.00 0.00 H new ATOM 0 HA PHE A 4 35.376 24.299 19.034 1.00 0.00 H new ATOM 0 HB2 PHE A 4 36.400 23.093 16.435 1.00 0.00 H new ATOM 0 HB3 PHE A 4 34.865 23.909 16.655 1.00 0.00 H new ATOM 0 HD1 PHE A 4 38.565 24.410 16.638 1.00 0.00 H new ATOM 0 HD2 PHE A 4 34.699 26.309 16.560 1.00 0.00 H new ATOM 0 HE1 PHE A 4 39.659 26.622 16.328 1.00 0.00 H new ATOM 0 HE2 PHE A 4 35.788 28.509 16.183 1.00 0.00 H new ATOM 0 HZ PHE A 4 38.269 28.673 16.129 1.00 0.00 H new ATOM 51 N CYS A 5 33.898 22.139 18.542 1.00 0.00 N ATOM 52 CA CYS A 5 33.090 20.929 18.601 1.00 0.00 C ATOM 53 C CYS A 5 32.006 20.883 17.507 1.00 0.00 C ATOM 54 O CYS A 5 31.636 21.916 16.935 1.00 0.00 O ATOM 55 CB CYS A 5 32.489 20.822 20.002 1.00 0.00 C ATOM 56 SG CYS A 5 31.619 22.276 20.653 1.00 0.00 S ATOM 0 H CYS A 5 33.360 22.960 18.265 1.00 0.00 H new ATOM 0 HA CYS A 5 33.729 20.068 18.405 1.00 0.00 H new ATOM 0 HB2 CYS A 5 31.793 19.983 20.006 1.00 0.00 H new ATOM 0 HB3 CYS A 5 33.293 20.573 20.695 1.00 0.00 H new ATOM 61 N ASN A 6 31.502 19.681 17.207 1.00 0.00 N ATOM 62 CA ASN A 6 30.430 19.466 16.233 1.00 0.00 C ATOM 63 C ASN A 6 29.089 20.034 16.692 1.00 0.00 C ATOM 64 O ASN A 6 28.706 19.944 17.861 1.00 0.00 O ATOM 65 CB ASN A 6 30.267 17.967 15.928 1.00 0.00 C ATOM 66 CG ASN A 6 29.642 17.737 14.576 1.00 0.00 C ATOM 67 OD1 ASN A 6 28.440 17.857 14.411 1.00 0.00 O ATOM 68 ND2 ASN A 6 30.444 17.473 13.578 1.00 0.00 N ATOM 0 H ASN A 6 31.833 18.819 17.641 1.00 0.00 H new ATOM 0 HA ASN A 6 30.726 20.001 15.331 1.00 0.00 H new ATOM 0 HB2 ASN A 6 31.241 17.480 15.966 1.00 0.00 H new ATOM 0 HB3 ASN A 6 29.649 17.504 16.698 1.00 0.00 H new ATOM 0 HD21 ASN A 6 30.067 17.363 12.636 1.00 0.00 H new ATOM 0 HD22 ASN A 6 31.446 17.377 13.741 1.00 0.00 H new ATOM 75 N LEU A 7 28.353 20.564 15.726 1.00 0.00 N ATOM 76 CA LEU A 7 27.115 21.285 15.900 1.00 0.00 C ATOM 77 C LEU A 7 25.945 20.581 15.247 1.00 0.00 C ATOM 78 O LEU A 7 24.865 20.669 15.802 1.00 0.00 O ATOM 79 CB LEU A 7 27.341 22.671 15.320 1.00 0.00 C ATOM 80 CG LEU A 7 26.234 23.615 15.735 1.00 0.00 C ATOM 81 CD1 LEU A 7 26.829 25.016 15.902 1.00 0.00 C ATOM 82 CD2 LEU A 7 25.132 23.761 14.680 1.00 0.00 C ATOM 0 H LEU A 7 28.626 20.494 14.746 1.00 0.00 H new ATOM 0 HA LEU A 7 26.851 21.344 16.956 1.00 0.00 H new ATOM 0 HB2 LEU A 7 28.302 23.059 15.658 1.00 0.00 H new ATOM 0 HB3 LEU A 7 27.386 22.612 14.233 1.00 0.00 H new ATOM 0 HG LEU A 7 25.805 23.202 16.648 1.00 0.00 H new ATOM 0 HD11 LEU A 7 26.045 25.711 16.201 1.00 0.00 H new ATOM 0 HD12 LEU A 7 27.605 24.993 16.667 1.00 0.00 H new ATOM 0 HD13 LEU A 7 27.262 25.343 14.956 1.00 0.00 H new ATOM 0 HD21 LEU A 7 24.371 24.452 15.042 1.00 0.00 H new ATOM 0 HD22 LEU A 7 25.562 24.147 13.756 1.00 0.00 H new ATOM 0 HD23 LEU A 7 24.679 22.788 14.491 1.00 0.00 H new ATOM 94 N ARG A 8 26.138 19.795 14.188 1.00 0.00 N ATOM 95 CA ARG A 8 25.129 18.795 13.799 1.00 0.00 C ATOM 96 C ARG A 8 24.868 17.827 14.960 1.00 0.00 C ATOM 97 O ARG A 8 23.725 17.679 15.362 1.00 0.00 O ATOM 98 CB ARG A 8 25.528 18.087 12.492 1.00 0.00 C ATOM 99 CG ARG A 8 24.521 17.026 11.998 1.00 0.00 C ATOM 100 CD ARG A 8 23.127 17.591 11.680 1.00 0.00 C ATOM 101 NE ARG A 8 22.203 16.523 11.256 1.00 0.00 N ATOM 102 CZ ARG A 8 20.890 16.489 11.403 1.00 0.00 C ATOM 103 NH1 ARG A 8 20.202 17.505 11.838 1.00 0.00 N ATOM 104 NH2 ARG A 8 20.255 15.390 11.129 1.00 0.00 N ATOM 0 H ARG A 8 26.964 19.825 13.591 1.00 0.00 H new ATOM 0 HA ARG A 8 24.185 19.298 13.590 1.00 0.00 H new ATOM 0 HB2 ARG A 8 25.655 18.838 11.712 1.00 0.00 H new ATOM 0 HB3 ARG A 8 26.497 17.609 12.635 1.00 0.00 H new ATOM 0 HG2 ARG A 8 24.921 16.548 11.104 1.00 0.00 H new ATOM 0 HG3 ARG A 8 24.423 16.250 12.758 1.00 0.00 H new ATOM 0 HD2 ARG A 8 22.726 18.094 12.560 1.00 0.00 H new ATOM 0 HD3 ARG A 8 23.206 18.341 10.893 1.00 0.00 H new ATOM 0 HE ARG A 8 22.626 15.717 10.796 1.00 0.00 H new ATOM 0 HH11 ARG A 8 20.676 18.375 12.082 1.00 0.00 H new ATOM 0 HH12 ARG A 8 19.189 17.431 11.935 1.00 0.00 H new ATOM 0 HH21 ARG A 8 20.770 14.571 10.806 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.242 15.346 11.237 1.00 0.00 H new ATOM 118 N ALA A 9 25.912 17.280 15.585 1.00 0.00 N ATOM 119 CA ALA A 9 25.873 16.432 16.777 1.00 0.00 C ATOM 120 C ALA A 9 25.243 17.149 17.983 1.00 0.00 C ATOM 121 O ALA A 9 24.514 16.545 18.772 1.00 0.00 O ATOM 122 CB ALA A 9 27.323 16.046 17.102 1.00 0.00 C ATOM 0 H ALA A 9 26.865 17.426 15.252 1.00 0.00 H new ATOM 0 HA ALA A 9 25.254 15.557 16.577 1.00 0.00 H new ATOM 0 HB1 ALA A 9 27.341 15.411 17.988 1.00 0.00 H new ATOM 0 HB2 ALA A 9 27.753 15.505 16.259 1.00 0.00 H new ATOM 0 HB3 ALA A 9 27.906 16.948 17.290 1.00 0.00 H new ATOM 128 N CYS A 10 25.491 18.457 18.107 1.00 0.00 N ATOM 129 CA CYS A 10 24.862 19.289 19.125 1.00 0.00 C ATOM 130 C CYS A 10 23.378 19.493 18.838 1.00 0.00 C ATOM 131 O CYS A 10 22.546 19.292 19.710 1.00 0.00 O ATOM 132 CB CYS A 10 25.566 20.637 19.179 1.00 0.00 C ATOM 133 SG CYS A 10 25.138 21.643 20.622 1.00 0.00 S ATOM 0 H CYS A 10 26.135 18.965 17.501 1.00 0.00 H new ATOM 0 HA CYS A 10 24.951 18.782 20.086 1.00 0.00 H new ATOM 0 HB2 CYS A 10 26.643 20.472 19.172 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.324 21.197 18.276 1.00 0.00 H new ATOM 138 N GLU A 11 23.026 19.822 17.599 1.00 0.00 N ATOM 139 CA GLU A 11 21.650 19.903 17.131 1.00 0.00 C ATOM 140 C GLU A 11 20.895 18.584 17.391 1.00 0.00 C ATOM 141 O GLU A 11 19.772 18.624 17.890 1.00 0.00 O ATOM 142 CB GLU A 11 21.616 20.302 15.648 1.00 0.00 C ATOM 143 CG GLU A 11 21.966 21.783 15.425 1.00 0.00 C ATOM 144 CD GLU A 11 20.739 22.695 15.418 1.00 0.00 C ATOM 145 OE1 GLU A 11 19.853 22.537 16.285 1.00 0.00 O ATOM 146 OE2 GLU A 11 20.610 23.527 14.487 1.00 0.00 O ATOM 0 H GLU A 11 23.709 20.045 16.875 1.00 0.00 H new ATOM 0 HA GLU A 11 21.134 20.679 17.697 1.00 0.00 H new ATOM 0 HB2 GLU A 11 22.317 19.679 15.092 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.623 20.103 15.245 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.650 22.110 16.208 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.494 21.887 14.477 1.00 0.00 H new ATOM 153 N LEU A 12 21.537 17.418 17.190 1.00 0.00 N ATOM 154 CA LEU A 12 20.980 16.099 17.529 1.00 0.00 C ATOM 155 C LEU A 12 20.772 15.966 19.048 1.00 0.00 C ATOM 156 O LEU A 12 19.710 15.544 19.508 1.00 0.00 O ATOM 157 CB LEU A 12 21.883 14.934 17.047 1.00 0.00 C ATOM 158 CG LEU A 12 22.400 14.865 15.594 1.00 0.00 C ATOM 159 CD1 LEU A 12 22.667 13.405 15.224 1.00 0.00 C ATOM 160 CD2 LEU A 12 21.394 15.388 14.573 1.00 0.00 C ATOM 0 H LEU A 12 22.470 17.367 16.782 1.00 0.00 H new ATOM 0 HA LEU A 12 20.023 16.031 17.012 1.00 0.00 H new ATOM 0 HB2 LEU A 12 22.759 14.922 17.696 1.00 0.00 H new ATOM 0 HB3 LEU A 12 21.335 14.010 17.233 1.00 0.00 H new ATOM 0 HG LEU A 12 23.296 15.485 15.561 1.00 0.00 H new ATOM 0 HD11 LEU A 12 23.032 13.351 14.199 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.416 12.990 15.899 1.00 0.00 H new ATOM 0 HD13 LEU A 12 21.743 12.833 15.311 1.00 0.00 H new ATOM 0 HD21 LEU A 12 21.819 15.312 13.572 1.00 0.00 H new ATOM 0 HD22 LEU A 12 20.481 14.796 14.626 1.00 0.00 H new ATOM 0 HD23 LEU A 12 21.163 16.431 14.791 1.00 0.00 H new ATOM 172 N SER A 13 21.778 16.385 19.823 1.00 0.00 N ATOM 173 CA SER A 13 21.760 16.388 21.293 1.00 0.00 C ATOM 174 C SER A 13 20.716 17.338 21.881 1.00 0.00 C ATOM 175 O SER A 13 20.225 17.125 22.986 1.00 0.00 O ATOM 176 CB SER A 13 23.122 16.806 21.858 1.00 0.00 C ATOM 177 OG SER A 13 24.163 15.944 21.436 1.00 0.00 O ATOM 0 H SER A 13 22.652 16.741 19.436 1.00 0.00 H new ATOM 0 HA SER A 13 21.510 15.365 21.576 1.00 0.00 H new ATOM 0 HB2 SER A 13 23.347 17.825 21.544 1.00 0.00 H new ATOM 0 HB3 SER A 13 23.076 16.811 22.947 1.00 0.00 H new ATOM 0 HG SER A 13 24.426 16.172 20.520 1.00 0.00 H new ATOM 183 N CYS A 14 20.364 18.396 21.156 1.00 0.00 N ATOM 184 CA CYS A 14 19.398 19.404 21.574 1.00 0.00 C ATOM 185 C CYS A 14 17.986 19.097 21.070 1.00 0.00 C ATOM 186 O CYS A 14 17.020 19.428 21.758 1.00 0.00 O ATOM 187 CB CYS A 14 19.930 20.776 21.159 1.00 0.00 C ATOM 188 SG CYS A 14 21.490 21.196 21.983 1.00 0.00 S ATOM 0 H CYS A 14 20.756 18.580 20.233 1.00 0.00 H new ATOM 0 HA CYS A 14 19.290 19.398 22.659 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.077 20.793 20.079 1.00 0.00 H new ATOM 0 HB3 CYS A 14 19.184 21.536 21.391 1.00 0.00 H new ATOM 193 N ARG A 15 17.841 18.319 19.987 1.00 0.00 N ATOM 194 CA ARG A 15 16.578 17.685 19.573 1.00 0.00 C ATOM 195 C ARG A 15 15.964 16.861 20.710 1.00 0.00 C ATOM 196 O ARG A 15 14.743 16.765 20.821 1.00 0.00 O ATOM 197 CB ARG A 15 16.849 16.783 18.344 1.00 0.00 C ATOM 198 CG ARG A 15 15.745 16.860 17.278 1.00 0.00 C ATOM 199 CD ARG A 15 16.104 17.789 16.105 1.00 0.00 C ATOM 200 NE ARG A 15 16.413 19.155 16.562 1.00 0.00 N ATOM 201 CZ ARG A 15 17.351 19.968 16.120 1.00 0.00 C ATOM 202 NH1 ARG A 15 18.041 19.732 15.039 1.00 0.00 N ATOM 203 NH2 ARG A 15 17.605 21.058 16.779 1.00 0.00 N ATOM 0 H ARG A 15 18.616 18.108 19.359 1.00 0.00 H new ATOM 0 HA ARG A 15 15.863 18.465 19.314 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.799 17.070 17.894 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.952 15.750 18.676 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.548 15.859 16.894 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.823 17.210 17.742 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.962 17.383 15.569 1.00 0.00 H new ATOM 0 HD3 ARG A 15 15.274 17.821 15.400 1.00 0.00 H new ATOM 0 HE ARG A 15 15.828 19.517 17.315 1.00 0.00 H new ATOM 0 HH11 ARG A 15 17.864 18.887 14.495 1.00 0.00 H new ATOM 0 HH12 ARG A 15 18.757 20.392 14.737 1.00 0.00 H new ATOM 0 HH21 ARG A 15 17.081 21.275 17.627 1.00 0.00 H new ATOM 0 HH22 ARG A 15 18.328 21.697 16.449 1.00 0.00 H new ATOM 217 N SER A 16 16.808 16.369 21.615 1.00 0.00 N ATOM 218 CA SER A 16 16.449 15.662 22.853 1.00 0.00 C ATOM 219 C SER A 16 15.654 16.502 23.869 1.00 0.00 C ATOM 220 O SER A 16 15.030 15.932 24.762 1.00 0.00 O ATOM 221 CB SER A 16 17.711 15.139 23.548 1.00 0.00 C ATOM 222 OG SER A 16 18.549 14.472 22.625 1.00 0.00 O ATOM 0 H SER A 16 17.818 16.455 21.502 1.00 0.00 H new ATOM 0 HA SER A 16 15.796 14.850 22.532 1.00 0.00 H new ATOM 0 HB2 SER A 16 18.251 15.968 24.004 1.00 0.00 H new ATOM 0 HB3 SER A 16 17.434 14.458 24.353 1.00 0.00 H new ATOM 0 HG SER A 16 19.333 15.028 22.434 1.00 0.00 H new ATOM 228 N LEU A 17 15.639 17.835 23.749 1.00 0.00 N ATOM 229 CA LEU A 17 14.759 18.763 24.471 1.00 0.00 C ATOM 230 C LEU A 17 13.670 19.357 23.554 1.00 0.00 C ATOM 231 O LEU A 17 12.755 20.053 24.008 1.00 0.00 O ATOM 232 CB LEU A 17 15.655 19.912 24.941 1.00 0.00 C ATOM 233 CG LEU A 17 16.728 19.583 25.985 1.00 0.00 C ATOM 234 CD1 LEU A 17 17.850 20.597 26.174 1.00 0.00 C ATOM 235 CD2 LEU A 17 16.065 19.435 27.343 1.00 0.00 C ATOM 0 H LEU A 17 16.272 18.321 23.114 1.00 0.00 H new ATOM 0 HA LEU A 17 14.259 18.237 25.285 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.152 20.332 24.067 1.00 0.00 H new ATOM 0 HB3 LEU A 17 15.015 20.694 25.350 1.00 0.00 H new ATOM 0 HG LEU A 17 17.192 18.677 25.595 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.538 20.240 26.940 1.00 0.00 H new ATOM 0 HD12 LEU A 17 18.388 20.724 25.234 1.00 0.00 H new ATOM 0 HD13 LEU A 17 17.428 21.553 26.482 1.00 0.00 H new ATOM 0 HD21 LEU A 17 16.820 19.201 28.093 1.00 0.00 H new ATOM 0 HD22 LEU A 17 15.567 20.368 27.608 1.00 0.00 H new ATOM 0 HD23 LEU A 17 15.331 18.630 27.304 1.00 0.00 H new ATOM 247 N GLY A 18 13.831 19.168 22.244 1.00 0.00 N ATOM 248 CA GLY A 18 13.253 20.009 21.203 1.00 0.00 C ATOM 249 C GLY A 18 13.983 21.345 20.978 1.00 0.00 C ATOM 250 O GLY A 18 13.419 22.209 20.317 1.00 0.00 O ATOM 0 H GLY A 18 14.386 18.399 21.869 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.246 19.452 20.266 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.214 20.217 21.458 1.00 0.00 H new ATOM 254 N LEU A 19 15.201 21.529 21.509 1.00 0.00 N ATOM 255 CA LEU A 19 15.970 22.789 21.472 1.00 0.00 C ATOM 256 C LEU A 19 16.763 22.954 20.164 1.00 0.00 C ATOM 257 O LEU A 19 16.898 22.038 19.353 1.00 0.00 O ATOM 258 CB LEU A 19 16.954 22.889 22.666 1.00 0.00 C ATOM 259 CG LEU A 19 16.441 23.015 24.110 1.00 0.00 C ATOM 260 CD1 LEU A 19 17.020 24.089 25.021 1.00 0.00 C ATOM 261 CD2 LEU A 19 14.914 23.178 24.215 1.00 0.00 C ATOM 0 H LEU A 19 15.698 20.781 21.993 1.00 0.00 H new ATOM 0 HA LEU A 19 15.232 23.588 21.537 1.00 0.00 H new ATOM 0 HB2 LEU A 19 17.590 22.004 22.630 1.00 0.00 H new ATOM 0 HB3 LEU A 19 17.595 23.750 22.479 1.00 0.00 H new ATOM 0 HG LEU A 19 16.808 22.054 24.469 1.00 0.00 H new ATOM 0 HD11 LEU A 19 16.543 24.032 25.999 1.00 0.00 H new ATOM 0 HD12 LEU A 19 18.093 23.933 25.131 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.839 25.072 24.586 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.628 23.261 25.264 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.607 24.078 23.683 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.424 22.311 23.773 1.00 0.00 H new ATOM 273 N LEU A 20 17.370 24.131 20.028 1.00 0.00 N ATOM 274 CA LEU A 20 18.318 24.493 18.970 1.00 0.00 C ATOM 275 C LEU A 20 19.749 24.312 19.496 1.00 0.00 C ATOM 276 O LEU A 20 20.066 24.834 20.562 1.00 0.00 O ATOM 277 CB LEU A 20 18.033 25.953 18.579 1.00 0.00 C ATOM 278 CG LEU A 20 18.914 26.534 17.456 1.00 0.00 C ATOM 279 CD1 LEU A 20 18.553 25.903 16.117 1.00 0.00 C ATOM 280 CD2 LEU A 20 18.694 28.042 17.334 1.00 0.00 C ATOM 0 H LEU A 20 17.208 24.897 20.682 1.00 0.00 H new ATOM 0 HA LEU A 20 18.209 23.858 18.090 1.00 0.00 H new ATOM 0 HB2 LEU A 20 16.990 26.030 18.272 1.00 0.00 H new ATOM 0 HB3 LEU A 20 18.151 26.576 19.466 1.00 0.00 H new ATOM 0 HG LEU A 20 19.953 26.321 17.707 1.00 0.00 H new ATOM 0 HD11 LEU A 20 19.184 26.324 15.334 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.709 24.825 16.169 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.507 26.107 15.889 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.323 28.438 16.537 1.00 0.00 H new ATOM 0 HD22 LEU A 20 17.647 28.239 17.102 1.00 0.00 H new ATOM 0 HD23 LEU A 20 18.955 28.525 18.276 1.00 0.00 H new ATOM 292 N GLY A 21 20.609 23.579 18.792 1.00 0.00 N ATOM 293 CA GLY A 21 21.979 23.295 19.225 1.00 0.00 C ATOM 294 C GLY A 21 23.010 24.278 18.670 1.00 0.00 C ATOM 295 O GLY A 21 23.080 24.481 17.457 1.00 0.00 O ATOM 0 H GLY A 21 20.373 23.159 17.893 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.019 23.315 20.314 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.248 22.285 18.915 1.00 0.00 H new ATOM 299 N LYS A 22 23.850 24.825 19.554 1.00 0.00 N ATOM 300 CA LYS A 22 25.084 25.577 19.266 1.00 0.00 C ATOM 301 C LYS A 22 26.245 24.969 20.046 1.00 0.00 C ATOM 302 O LYS A 22 26.093 24.577 21.199 1.00 0.00 O ATOM 303 CB LYS A 22 24.965 27.066 19.640 1.00 0.00 C ATOM 304 CG LYS A 22 23.822 27.845 18.984 1.00 0.00 C ATOM 305 CD LYS A 22 23.826 27.849 17.451 1.00 0.00 C ATOM 306 CE LYS A 22 22.692 28.734 16.916 1.00 0.00 C ATOM 307 NZ LYS A 22 22.456 28.480 15.477 1.00 0.00 N ATOM 0 H LYS A 22 23.678 24.752 20.557 1.00 0.00 H new ATOM 0 HA LYS A 22 25.258 25.511 18.192 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.851 27.138 20.722 1.00 0.00 H new ATOM 0 HB3 LYS A 22 25.904 27.558 19.385 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.876 27.427 19.327 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.860 28.877 19.334 1.00 0.00 H new ATOM 0 HD2 LYS A 22 24.785 28.215 17.084 1.00 0.00 H new ATOM 0 HD3 LYS A 22 23.709 26.832 17.078 1.00 0.00 H new ATOM 0 HE2 LYS A 22 21.778 28.540 17.478 1.00 0.00 H new ATOM 0 HE3 LYS A 22 22.943 29.784 17.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 21.685 29.090 15.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 23.323 28.688 14.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 22.194 27.483 15.339 1.00 0.00 H new ATOM 321 N CYS A 23 27.419 24.921 19.433 1.00 0.00 N ATOM 322 CA CYS A 23 28.604 24.285 20.038 1.00 0.00 C ATOM 323 C CYS A 23 29.809 25.226 20.058 1.00 0.00 C ATOM 324 O CYS A 23 30.320 25.598 18.999 1.00 0.00 O ATOM 325 CB CYS A 23 28.904 22.943 19.353 1.00 0.00 C ATOM 326 SG CYS A 23 29.660 21.754 20.485 1.00 0.00 S ATOM 0 H CYS A 23 27.587 25.316 18.508 1.00 0.00 H new ATOM 0 HA CYS A 23 28.381 24.070 21.083 1.00 0.00 H new ATOM 0 HB2 CYS A 23 27.979 22.526 18.954 1.00 0.00 H new ATOM 0 HB3 CYS A 23 29.570 23.110 18.506 1.00 0.00 H new ATOM 331 N ILE A 24 30.243 25.640 21.251 1.00 0.00 N ATOM 332 CA ILE A 24 31.252 26.696 21.452 1.00 0.00 C ATOM 333 C ILE A 24 32.205 26.303 22.588 1.00 0.00 C ATOM 334 O ILE A 24 31.760 25.928 23.676 1.00 0.00 O ATOM 335 CB ILE A 24 30.574 28.065 21.725 1.00 0.00 C ATOM 336 CG1 ILE A 24 29.685 28.480 20.526 1.00 0.00 C ATOM 337 CG2 ILE A 24 31.625 29.158 22.006 1.00 0.00 C ATOM 338 CD1 ILE A 24 28.923 29.794 20.711 1.00 0.00 C ATOM 0 H ILE A 24 29.899 25.245 22.126 1.00 0.00 H new ATOM 0 HA ILE A 24 31.837 26.802 20.539 1.00 0.00 H new ATOM 0 HB ILE A 24 29.946 27.956 22.610 1.00 0.00 H new ATOM 0 HG12 ILE A 24 30.313 28.563 19.639 1.00 0.00 H new ATOM 0 HG13 ILE A 24 28.966 27.684 20.334 1.00 0.00 H new ATOM 0 HG21 ILE A 24 31.122 30.107 22.194 1.00 0.00 H new ATOM 0 HG22 ILE A 24 32.214 28.880 22.880 1.00 0.00 H new ATOM 0 HG23 ILE A 24 32.283 29.261 21.143 1.00 0.00 H new ATOM 0 HD11 ILE A 24 28.330 29.999 19.820 1.00 0.00 H new ATOM 0 HD12 ILE A 24 28.264 29.714 21.575 1.00 0.00 H new ATOM 0 HD13 ILE A 24 29.632 30.607 20.870 1.00 0.00 H new ATOM 350 N GLY A 25 33.514 26.423 22.351 1.00 0.00 N ATOM 351 CA GLY A 25 34.555 26.150 23.350 1.00 0.00 C ATOM 352 C GLY A 25 34.549 24.700 23.840 1.00 0.00 C ATOM 353 O GLY A 25 34.588 24.447 25.042 1.00 0.00 O ATOM 0 H GLY A 25 33.887 26.716 21.448 1.00 0.00 H new ATOM 0 HA2 GLY A 25 35.531 26.379 22.921 1.00 0.00 H new ATOM 0 HA3 GLY A 25 34.417 26.816 24.202 1.00 0.00 H new ATOM 357 N GLU A 26 34.461 23.749 22.907 1.00 0.00 N ATOM 358 CA GLU A 26 34.430 22.297 23.151 1.00 0.00 C ATOM 359 C GLU A 26 33.212 21.769 23.960 1.00 0.00 C ATOM 360 O GLU A 26 33.222 20.622 24.412 1.00 0.00 O ATOM 361 CB GLU A 26 35.793 21.787 23.684 1.00 0.00 C ATOM 362 CG GLU A 26 36.989 22.307 22.866 1.00 0.00 C ATOM 363 CD GLU A 26 38.316 21.634 23.226 1.00 0.00 C ATOM 364 OE1 GLU A 26 38.516 20.450 22.871 1.00 0.00 O ATOM 365 OE2 GLU A 26 39.191 22.290 23.834 1.00 0.00 O ATOM 0 H GLU A 26 34.407 23.976 21.914 1.00 0.00 H new ATOM 0 HA GLU A 26 34.266 21.851 22.170 1.00 0.00 H new ATOM 0 HB2 GLU A 26 35.909 22.095 24.723 1.00 0.00 H new ATOM 0 HB3 GLU A 26 35.797 20.697 23.672 1.00 0.00 H new ATOM 0 HG2 GLU A 26 36.788 22.152 21.806 1.00 0.00 H new ATOM 0 HG3 GLU A 26 37.083 23.382 23.019 1.00 0.00 H new ATOM 372 N GLU A 27 32.143 22.557 24.126 1.00 0.00 N ATOM 373 CA GLU A 27 30.890 22.143 24.786 1.00 0.00 C ATOM 374 C GLU A 27 29.636 22.545 23.985 1.00 0.00 C ATOM 375 O GLU A 27 29.541 23.642 23.424 1.00 0.00 O ATOM 376 CB GLU A 27 30.865 22.680 26.235 1.00 0.00 C ATOM 377 CG GLU A 27 29.550 22.474 27.020 1.00 0.00 C ATOM 378 CD GLU A 27 29.160 21.010 27.276 1.00 0.00 C ATOM 379 OE1 GLU A 27 29.205 20.165 26.354 1.00 0.00 O ATOM 380 OE2 GLU A 27 28.752 20.685 28.418 1.00 0.00 O ATOM 0 H GLU A 27 32.120 23.523 23.799 1.00 0.00 H new ATOM 0 HA GLU A 27 30.866 21.054 24.822 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.673 22.203 26.790 1.00 0.00 H new ATOM 0 HB3 GLU A 27 31.083 23.748 26.208 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.636 22.983 27.980 1.00 0.00 H new ATOM 0 HG3 GLU A 27 28.740 22.958 26.474 1.00 0.00 H new ATOM 387 N CYS A 28 28.641 21.656 23.983 1.00 0.00 N ATOM 388 CA CYS A 28 27.341 21.828 23.339 1.00 0.00 C ATOM 389 C CYS A 28 26.298 22.462 24.284 1.00 0.00 C ATOM 390 O CYS A 28 26.124 22.021 25.428 1.00 0.00 O ATOM 391 CB CYS A 28 26.893 20.458 22.807 1.00 0.00 C ATOM 392 SG CYS A 28 25.186 20.382 22.220 1.00 0.00 S ATOM 0 H CYS A 28 28.725 20.755 24.453 1.00 0.00 H new ATOM 0 HA CYS A 28 27.432 22.530 22.510 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.554 20.169 21.990 1.00 0.00 H new ATOM 0 HB3 CYS A 28 27.022 19.719 23.598 1.00 0.00 H new ATOM 397 N LYS A 29 25.575 23.470 23.778 1.00 0.00 N ATOM 398 CA LYS A 29 24.479 24.197 24.434 1.00 0.00 C ATOM 399 C LYS A 29 23.198 24.122 23.592 1.00 0.00 C ATOM 400 O LYS A 29 23.246 24.225 22.368 1.00 0.00 O ATOM 401 CB LYS A 29 24.946 25.645 24.661 1.00 0.00 C ATOM 402 CG LYS A 29 23.911 26.542 25.352 1.00 0.00 C ATOM 403 CD LYS A 29 24.398 27.987 25.515 1.00 0.00 C ATOM 404 CE LYS A 29 25.541 28.125 26.530 1.00 0.00 C ATOM 405 NZ LYS A 29 25.693 29.524 26.988 1.00 0.00 N ATOM 0 H LYS A 29 25.752 23.823 22.837 1.00 0.00 H new ATOM 0 HA LYS A 29 24.235 23.746 25.396 1.00 0.00 H new ATOM 0 HB2 LYS A 29 25.856 25.631 25.261 1.00 0.00 H new ATOM 0 HB3 LYS A 29 25.206 26.085 23.698 1.00 0.00 H new ATOM 0 HG2 LYS A 29 22.987 26.537 24.773 1.00 0.00 H new ATOM 0 HG3 LYS A 29 23.675 26.129 26.333 1.00 0.00 H new ATOM 0 HD2 LYS A 29 24.731 28.363 24.548 1.00 0.00 H new ATOM 0 HD3 LYS A 29 23.563 28.613 25.830 1.00 0.00 H new ATOM 0 HE2 LYS A 29 25.348 27.479 27.387 1.00 0.00 H new ATOM 0 HE3 LYS A 29 26.473 27.785 26.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 26.474 29.582 27.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 25.901 30.135 26.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 24.811 29.839 27.441 1.00 0.00 H new ATOM 419 N CYS A 30 22.051 23.978 24.249 1.00 0.00 N ATOM 420 CA CYS A 30 20.735 23.901 23.674 1.00 0.00 C ATOM 421 C CYS A 30 20.013 25.180 24.079 1.00 0.00 C ATOM 422 O CYS A 30 19.921 25.477 25.272 1.00 0.00 O ATOM 423 CB CYS A 30 20.108 22.625 24.214 1.00 0.00 C ATOM 424 SG CYS A 30 21.064 21.110 23.968 1.00 0.00 S ATOM 0 H CYS A 30 22.028 23.908 25.266 1.00 0.00 H new ATOM 0 HA CYS A 30 20.704 23.843 22.586 1.00 0.00 H new ATOM 0 HB2 CYS A 30 19.934 22.752 25.282 1.00 0.00 H new ATOM 0 HB3 CYS A 30 19.132 22.496 23.746 1.00 0.00 H new ATOM 429 N VAL A 31 19.499 25.928 23.110 1.00 0.00 N ATOM 430 CA VAL A 31 18.733 27.150 23.362 1.00 0.00 C ATOM 431 C VAL A 31 17.260 26.972 22.971 1.00 0.00 C ATOM 432 O VAL A 31 16.962 26.231 22.028 1.00 0.00 O ATOM 433 CB VAL A 31 19.343 28.390 22.713 1.00 0.00 C ATOM 434 CG1 VAL A 31 20.810 28.587 23.124 1.00 0.00 C ATOM 435 CG2 VAL A 31 19.272 28.318 21.188 1.00 0.00 C ATOM 0 H VAL A 31 19.601 25.705 22.120 1.00 0.00 H new ATOM 0 HA VAL A 31 18.780 27.325 24.437 1.00 0.00 H new ATOM 0 HB VAL A 31 18.754 29.236 23.066 1.00 0.00 H new ATOM 0 HG11 VAL A 31 21.207 29.480 22.641 1.00 0.00 H new ATOM 0 HG12 VAL A 31 20.872 28.702 24.206 1.00 0.00 H new ATOM 0 HG13 VAL A 31 21.394 27.719 22.817 1.00 0.00 H new ATOM 0 HG21 VAL A 31 19.715 29.217 20.760 1.00 0.00 H new ATOM 0 HG22 VAL A 31 19.819 27.442 20.839 1.00 0.00 H new ATOM 0 HG23 VAL A 31 18.230 28.243 20.875 1.00 0.00 H new ATOM 445 N PRO A 32 16.319 27.558 23.733 1.00 0.00 N ATOM 446 CA PRO A 32 14.920 27.183 23.647 1.00 0.00 C ATOM 447 C PRO A 32 14.286 27.532 22.306 1.00 0.00 C ATOM 448 O PRO A 32 14.316 28.681 21.849 1.00 0.00 O ATOM 449 CB PRO A 32 14.199 27.782 24.859 1.00 0.00 C ATOM 450 CG PRO A 32 15.239 28.655 25.558 1.00 0.00 C ATOM 451 CD PRO A 32 16.577 28.152 25.023 1.00 0.00 C ATOM 0 HA PRO A 32 14.824 26.098 23.684 1.00 0.00 H new ATOM 0 HB2 PRO A 32 13.335 28.371 24.551 1.00 0.00 H new ATOM 0 HB3 PRO A 32 13.831 27.000 25.524 1.00 0.00 H new ATOM 0 HG2 PRO A 32 15.091 29.710 25.329 1.00 0.00 H new ATOM 0 HG3 PRO A 32 15.180 28.553 26.642 1.00 0.00 H new ATOM 0 HD2 PRO A 32 17.290 28.972 24.934 1.00 0.00 H new ATOM 0 HD3 PRO A 32 17.014 27.421 25.703 1.00 0.00 H new ATOM 459 N TYR A 33 13.687 26.507 21.698 1.00 0.00 N ATOM 460 CA TYR A 33 12.769 26.661 20.553 1.00 0.00 C ATOM 461 C TYR A 33 11.602 27.610 20.857 1.00 0.00 C ATOM 462 O TYR A 33 10.884 27.381 21.861 1.00 0.00 O ATOM 463 CB TYR A 33 12.261 25.282 20.104 1.00 0.00 C ATOM 464 CG TYR A 33 12.809 24.787 18.780 1.00 0.00 C ATOM 465 CD1 TYR A 33 14.193 24.815 18.504 1.00 0.00 C ATOM 466 CD2 TYR A 33 11.916 24.231 17.842 1.00 0.00 C ATOM 467 CE1 TYR A 33 14.683 24.240 17.311 1.00 0.00 C ATOM 468 CE2 TYR A 33 12.401 23.681 16.645 1.00 0.00 C ATOM 469 CZ TYR A 33 13.786 23.658 16.388 1.00 0.00 C ATOM 470 OH TYR A 33 14.231 23.044 15.262 1.00 0.00 O ATOM 471 OXT TYR A 33 11.411 28.567 20.075 1.00 0.00 O ATOM 0 H TYR A 33 13.822 25.537 21.983 1.00 0.00 H new ATOM 0 HA TYR A 33 13.329 27.119 19.738 1.00 0.00 H new ATOM 0 HB2 TYR A 33 12.509 24.553 20.876 1.00 0.00 H new ATOM 0 HB3 TYR A 33 11.174 25.318 20.037 1.00 0.00 H new ATOM 0 HD1 TYR A 33 14.875 25.275 19.203 1.00 0.00 H new ATOM 0 HD2 TYR A 33 10.855 24.228 18.045 1.00 0.00 H new ATOM 0 HE1 TYR A 33 15.743 24.245 17.104 1.00 0.00 H new ATOM 0 HE2 TYR A 33 11.711 23.275 15.920 1.00 0.00 H new ATOM 0 HH TYR A 33 13.467 22.704 14.751 1.00 0.00 H new TER 481 TYR A 33