USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 173 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 58 LYS NZ :NH3+ -159:sc= 0.705 (180deg=0.338) USER MOD Set 1.2: A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 174:sc= 0.483 (180deg=0.454) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -0.0764 X(o=-0.076,f=-0.076) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 37 1.087 -4.733 -2.736 1.00 0.00 N ATOM 2 CA SER A 37 2.137 -4.931 -3.720 1.00 0.00 C ATOM 3 C SER A 37 3.487 -4.515 -3.135 1.00 0.00 C ATOM 4 O SER A 37 3.559 -4.050 -1.999 1.00 0.00 O ATOM 5 CB SER A 37 1.848 -4.144 -4.999 1.00 0.00 C ATOM 6 OG SER A 37 2.077 -4.923 -6.170 1.00 0.00 O ATOM 0 HA SER A 37 2.170 -5.990 -3.977 1.00 0.00 H new ATOM 0 HB2 SER A 37 0.813 -3.802 -4.988 1.00 0.00 H new ATOM 0 HB3 SER A 37 2.477 -3.254 -5.027 1.00 0.00 H new ATOM 0 HG SER A 37 1.879 -4.385 -6.965 1.00 0.00 H new ATOM 12 N CYS A 38 4.526 -4.698 -3.938 1.00 0.00 N ATOM 13 CA CYS A 38 5.871 -4.347 -3.513 1.00 0.00 C ATOM 14 C CYS A 38 6.495 -3.453 -4.587 1.00 0.00 C ATOM 15 O CYS A 38 6.630 -2.242 -4.427 1.00 0.00 O ATOM 16 CB CYS A 38 6.719 -5.590 -3.242 1.00 0.00 C ATOM 17 SG CYS A 38 8.379 -5.250 -2.548 1.00 0.00 S ATOM 0 H CYS A 38 4.463 -5.084 -4.880 1.00 0.00 H new ATOM 0 HA CYS A 38 5.828 -3.804 -2.569 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.178 -6.238 -2.553 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.836 -6.143 -4.174 1.00 0.00 H new ATOM 22 N CYS A 39 6.876 -4.087 -5.698 1.00 0.00 N ATOM 23 CA CYS A 39 7.483 -3.387 -6.812 1.00 0.00 C ATOM 24 C CYS A 39 6.898 -3.903 -8.119 1.00 0.00 C ATOM 25 O CYS A 39 6.638 -5.101 -8.219 1.00 0.00 O ATOM 26 CB CYS A 39 8.995 -3.592 -6.778 1.00 0.00 C ATOM 27 SG CYS A 39 9.339 -5.364 -6.657 1.00 0.00 S ATOM 0 H CYS A 39 6.770 -5.091 -5.842 1.00 0.00 H new ATOM 0 HA CYS A 39 7.274 -2.320 -6.737 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.452 -3.179 -7.677 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.429 -3.064 -5.929 1.00 0.00 H new ATOM 32 N PRO A 40 6.696 -2.985 -9.102 1.00 0.00 N ATOM 33 CA PRO A 40 6.140 -3.376 -10.387 1.00 0.00 C ATOM 34 C PRO A 40 7.182 -4.108 -11.235 1.00 0.00 C ATOM 35 O PRO A 40 7.002 -4.271 -12.441 1.00 0.00 O ATOM 36 CB PRO A 40 5.665 -2.078 -11.020 1.00 0.00 C ATOM 37 CG PRO A 40 6.386 -0.964 -10.279 1.00 0.00 C ATOM 38 CD PRO A 40 6.992 -1.559 -9.018 1.00 0.00 C ATOM 0 HA PRO A 40 5.316 -4.083 -10.292 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.899 -2.054 -12.084 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.584 -1.972 -10.929 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.163 -0.528 -10.907 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.692 -0.162 -10.027 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.066 -1.380 -8.972 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.556 -1.116 -8.122 1.00 0.00 H new ATOM 46 N CYS A 41 8.248 -4.531 -10.572 1.00 0.00 N ATOM 47 CA CYS A 41 9.319 -5.241 -11.250 1.00 0.00 C ATOM 48 C CYS A 41 9.339 -6.682 -10.735 1.00 0.00 C ATOM 49 O CYS A 41 10.258 -7.441 -11.041 1.00 0.00 O ATOM 50 CB CYS A 41 10.669 -4.547 -11.058 1.00 0.00 C ATOM 51 SG CYS A 41 11.862 -5.465 -10.019 1.00 0.00 S ATOM 0 H CYS A 41 8.393 -4.396 -9.571 1.00 0.00 H new ATOM 0 HA CYS A 41 9.136 -5.242 -12.325 1.00 0.00 H new ATOM 0 HB2 CYS A 41 11.117 -4.377 -12.037 1.00 0.00 H new ATOM 0 HB3 CYS A 41 10.498 -3.568 -10.611 1.00 0.00 H new ATOM 56 N CYS A 42 8.317 -7.015 -9.962 1.00 0.00 N ATOM 57 CA CYS A 42 8.205 -8.351 -9.402 1.00 0.00 C ATOM 58 C CYS A 42 6.721 -8.710 -9.303 1.00 0.00 C ATOM 59 O CYS A 42 5.863 -7.828 -9.329 1.00 0.00 O ATOM 60 CB CYS A 42 8.909 -8.457 -8.047 1.00 0.00 C ATOM 61 SG CYS A 42 10.724 -8.674 -8.140 1.00 0.00 S ATOM 0 H CYS A 42 7.558 -6.382 -9.710 1.00 0.00 H new ATOM 0 HA CYS A 42 8.707 -9.064 -10.056 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.694 -7.557 -7.470 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.484 -9.297 -7.497 1.00 0.00 H new ATOM 66 N PRO A 43 6.457 -10.039 -9.190 1.00 0.00 N ATOM 67 CA PRO A 43 5.091 -10.525 -9.086 1.00 0.00 C ATOM 68 C PRO A 43 4.517 -10.255 -7.694 1.00 0.00 C ATOM 69 O PRO A 43 5.258 -9.955 -6.760 1.00 0.00 O ATOM 70 CB PRO A 43 5.175 -12.006 -9.419 1.00 0.00 C ATOM 71 CG PRO A 43 6.634 -12.392 -9.240 1.00 0.00 C ATOM 72 CD PRO A 43 7.448 -11.111 -9.154 1.00 0.00 C ATOM 0 HA PRO A 43 4.409 -10.015 -9.767 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.533 -12.591 -8.761 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.843 -12.196 -10.440 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.763 -12.988 -8.336 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.972 -13.004 -10.076 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.036 -11.076 -8.237 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.149 -11.031 -9.985 1.00 0.00 H new ATOM 80 N SER A 44 3.201 -10.373 -7.599 1.00 0.00 N ATOM 81 CA SER A 44 2.519 -10.147 -6.336 1.00 0.00 C ATOM 82 C SER A 44 2.857 -11.266 -5.350 1.00 0.00 C ATOM 83 O SER A 44 1.969 -11.979 -4.884 1.00 0.00 O ATOM 84 CB SER A 44 1.005 -10.057 -6.537 1.00 0.00 C ATOM 85 OG SER A 44 0.662 -9.273 -7.677 1.00 0.00 O ATOM 0 H SER A 44 2.589 -10.622 -8.376 1.00 0.00 H new ATOM 0 HA SER A 44 2.862 -9.196 -5.928 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.594 -11.060 -6.650 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.547 -9.624 -5.648 1.00 0.00 H new ATOM 0 HG SER A 44 -0.313 -9.242 -7.771 1.00 0.00 H new ATOM 91 N GLY A 45 4.145 -11.385 -5.060 1.00 0.00 N ATOM 92 CA GLY A 45 4.612 -12.406 -4.137 1.00 0.00 C ATOM 93 C GLY A 45 6.133 -12.348 -3.980 1.00 0.00 C ATOM 94 O GLY A 45 6.643 -11.667 -3.092 1.00 0.00 O ATOM 0 H GLY A 45 4.879 -10.792 -5.448 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.137 -12.268 -3.166 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.317 -13.391 -4.499 1.00 0.00 H new ATOM 98 N CYS A 46 6.814 -13.072 -4.856 1.00 0.00 N ATOM 99 CA CYS A 46 8.267 -13.112 -4.827 1.00 0.00 C ATOM 100 C CYS A 46 8.713 -13.302 -3.374 1.00 0.00 C ATOM 101 O CYS A 46 8.786 -12.339 -2.613 1.00 0.00 O ATOM 102 CB CYS A 46 8.880 -11.856 -5.451 1.00 0.00 C ATOM 103 SG CYS A 46 10.708 -11.852 -5.527 1.00 0.00 S ATOM 0 H CYS A 46 6.387 -13.636 -5.591 1.00 0.00 H new ATOM 0 HA CYS A 46 8.622 -13.948 -5.429 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.488 -11.741 -6.462 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.552 -10.987 -4.881 1.00 0.00 H new ATOM 108 N THR A 47 8.997 -14.550 -3.036 1.00 0.00 N ATOM 109 CA THR A 47 9.433 -14.880 -1.690 1.00 0.00 C ATOM 110 C THR A 47 10.678 -14.071 -1.320 1.00 0.00 C ATOM 111 O THR A 47 11.006 -13.936 -0.142 1.00 0.00 O ATOM 112 CB THR A 47 9.649 -16.393 -1.620 1.00 0.00 C ATOM 113 OG1 THR A 47 8.615 -16.851 -0.753 1.00 0.00 O ATOM 114 CG2 THR A 47 10.940 -16.767 -0.888 1.00 0.00 C ATOM 0 H THR A 47 8.934 -15.346 -3.671 1.00 0.00 H new ATOM 0 HA THR A 47 8.677 -14.611 -0.952 1.00 0.00 H new ATOM 0 HB THR A 47 9.672 -16.803 -2.630 1.00 0.00 H new ATOM 0 HG1 THR A 47 8.679 -17.824 -0.653 1.00 0.00 H new ATOM 0 HG21 THR A 47 11.045 -17.852 -0.867 1.00 0.00 H new ATOM 0 HG22 THR A 47 11.793 -16.330 -1.408 1.00 0.00 H new ATOM 0 HG23 THR A 47 10.903 -16.386 0.133 1.00 0.00 H new ATOM 122 N LYS A 48 11.335 -13.553 -2.347 1.00 0.00 N ATOM 123 CA LYS A 48 12.536 -12.761 -2.144 1.00 0.00 C ATOM 124 C LYS A 48 12.149 -11.389 -1.589 1.00 0.00 C ATOM 125 O LYS A 48 12.788 -10.845 -0.692 1.00 0.00 O ATOM 126 CB LYS A 48 13.358 -12.694 -3.432 1.00 0.00 C ATOM 127 CG LYS A 48 14.576 -13.616 -3.355 1.00 0.00 C ATOM 128 CD LYS A 48 15.832 -12.909 -3.869 1.00 0.00 C ATOM 129 CE LYS A 48 16.763 -13.894 -4.578 1.00 0.00 C ATOM 130 NZ LYS A 48 18.177 -13.583 -4.271 1.00 0.00 N ATOM 0 H LYS A 48 11.058 -13.666 -3.322 1.00 0.00 H new ATOM 0 HA LYS A 48 13.183 -13.233 -1.405 1.00 0.00 H new ATOM 0 HB2 LYS A 48 12.735 -12.979 -4.280 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.684 -11.669 -3.606 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.730 -13.935 -2.324 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.394 -14.515 -3.944 1.00 0.00 H new ATOM 0 HD2 LYS A 48 15.549 -12.111 -4.556 1.00 0.00 H new ATOM 0 HD3 LYS A 48 16.357 -12.441 -3.036 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.532 -14.912 -4.264 1.00 0.00 H new ATOM 0 HE3 LYS A 48 16.600 -13.847 -5.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.790 -14.319 -4.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.427 -12.660 -4.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 18.309 -13.551 -3.240 1.00 0.00 H new ATOM 144 N CYS A 49 11.071 -10.835 -2.153 1.00 0.00 N ATOM 145 CA CYS A 49 10.569 -9.539 -1.741 1.00 0.00 C ATOM 146 C CYS A 49 9.626 -9.709 -0.561 1.00 0.00 C ATOM 147 O CYS A 49 9.186 -8.704 -0.004 1.00 0.00 O ATOM 148 CB CYS A 49 9.855 -8.875 -2.916 1.00 0.00 C ATOM 149 SG CYS A 49 11.093 -8.091 -3.979 1.00 0.00 S ATOM 0 H CYS A 49 10.533 -11.274 -2.900 1.00 0.00 H new ATOM 0 HA CYS A 49 11.397 -8.902 -1.431 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.287 -9.615 -3.480 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.143 -8.133 -2.555 1.00 0.00 H new ATOM 154 N ALA A 50 9.335 -10.952 -0.205 1.00 0.00 N ATOM 155 CA ALA A 50 8.443 -11.221 0.910 1.00 0.00 C ATOM 156 C ALA A 50 9.146 -10.859 2.220 1.00 0.00 C ATOM 157 O ALA A 50 8.558 -10.212 3.085 1.00 0.00 O ATOM 158 CB ALA A 50 8.005 -12.687 0.870 1.00 0.00 C ATOM 0 H ALA A 50 9.701 -11.783 -0.669 1.00 0.00 H new ATOM 0 HA ALA A 50 7.544 -10.609 0.838 1.00 0.00 H new ATOM 0 HB1 ALA A 50 7.336 -12.890 1.706 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.485 -12.886 -0.067 1.00 0.00 H new ATOM 0 HB3 ALA A 50 8.882 -13.331 0.943 1.00 0.00 H new ATOM 164 N SER A 51 10.394 -11.292 2.324 1.00 0.00 N ATOM 165 CA SER A 51 11.183 -11.020 3.513 1.00 0.00 C ATOM 166 C SER A 51 11.844 -9.645 3.400 1.00 0.00 C ATOM 167 O SER A 51 12.586 -9.233 4.292 1.00 0.00 O ATOM 168 CB SER A 51 12.242 -12.102 3.731 1.00 0.00 C ATOM 169 OG SER A 51 12.231 -12.600 5.066 1.00 0.00 O ATOM 0 H SER A 51 10.878 -11.829 1.604 1.00 0.00 H new ATOM 0 HA SER A 51 10.515 -11.025 4.374 1.00 0.00 H new ATOM 0 HB2 SER A 51 12.069 -12.924 3.036 1.00 0.00 H new ATOM 0 HB3 SER A 51 13.228 -11.695 3.504 1.00 0.00 H new ATOM 0 HG SER A 51 12.920 -13.290 5.164 1.00 0.00 H new ATOM 175 N GLY A 52 11.553 -8.972 2.296 1.00 0.00 N ATOM 176 CA GLY A 52 12.110 -7.653 2.056 1.00 0.00 C ATOM 177 C GLY A 52 12.502 -7.484 0.586 1.00 0.00 C ATOM 178 O GLY A 52 13.156 -8.352 0.010 1.00 0.00 O ATOM 0 H GLY A 52 10.939 -9.316 1.558 1.00 0.00 H new ATOM 0 HA2 GLY A 52 11.382 -6.891 2.332 1.00 0.00 H new ATOM 0 HA3 GLY A 52 12.984 -7.503 2.689 1.00 0.00 H new ATOM 182 N CYS A 53 12.086 -6.359 0.022 1.00 0.00 N ATOM 183 CA CYS A 53 12.386 -6.064 -1.369 1.00 0.00 C ATOM 184 C CYS A 53 13.904 -6.102 -1.552 1.00 0.00 C ATOM 185 O CYS A 53 14.624 -5.293 -0.970 1.00 0.00 O ATOM 186 CB CYS A 53 11.792 -4.723 -1.803 1.00 0.00 C ATOM 187 SG CYS A 53 12.012 -4.324 -3.576 1.00 0.00 S ATOM 0 H CYS A 53 11.544 -5.641 0.503 1.00 0.00 H new ATOM 0 HA CYS A 53 11.925 -6.815 -2.010 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.726 -4.723 -1.574 1.00 0.00 H new ATOM 0 HB3 CYS A 53 12.246 -3.931 -1.208 1.00 0.00 H new ATOM 192 N VAL A 54 14.346 -7.051 -2.364 1.00 0.00 N ATOM 193 CA VAL A 54 15.766 -7.205 -2.632 1.00 0.00 C ATOM 194 C VAL A 54 16.142 -6.376 -3.861 1.00 0.00 C ATOM 195 O VAL A 54 17.282 -6.371 -4.318 1.00 0.00 O ATOM 196 CB VAL A 54 16.112 -8.689 -2.783 1.00 0.00 C ATOM 197 CG1 VAL A 54 15.245 -9.550 -1.862 1.00 0.00 C ATOM 198 CG2 VAL A 54 15.980 -9.138 -4.239 1.00 0.00 C ATOM 0 H VAL A 54 13.746 -7.721 -2.845 1.00 0.00 H new ATOM 0 HA VAL A 54 16.355 -6.831 -1.795 1.00 0.00 H new ATOM 0 HB VAL A 54 17.152 -8.823 -2.485 1.00 0.00 H new ATOM 0 HG11 VAL A 54 15.511 -10.600 -1.989 1.00 0.00 H new ATOM 0 HG12 VAL A 54 15.412 -9.256 -0.826 1.00 0.00 H new ATOM 0 HG13 VAL A 54 14.194 -9.409 -2.115 1.00 0.00 H new ATOM 0 HG21 VAL A 54 16.231 -10.196 -4.318 1.00 0.00 H new ATOM 0 HG22 VAL A 54 14.955 -8.983 -4.576 1.00 0.00 H new ATOM 0 HG23 VAL A 54 16.659 -8.556 -4.862 1.00 0.00 H new ATOM 208 N CYS A 55 15.143 -5.667 -4.390 1.00 0.00 N ATOM 209 CA CYS A 55 15.332 -4.826 -5.556 1.00 0.00 C ATOM 210 C CYS A 55 15.912 -3.486 -5.129 1.00 0.00 C ATOM 211 O CYS A 55 16.327 -2.718 -5.996 1.00 0.00 O ATOM 212 CB CYS A 55 13.994 -4.637 -6.266 1.00 0.00 C ATOM 213 SG CYS A 55 13.115 -6.220 -6.282 1.00 0.00 S ATOM 0 H CYS A 55 14.192 -5.664 -4.021 1.00 0.00 H new ATOM 0 HA CYS A 55 16.030 -5.299 -6.247 1.00 0.00 H new ATOM 0 HB2 CYS A 55 13.399 -3.880 -5.755 1.00 0.00 H new ATOM 0 HB3 CYS A 55 14.154 -4.283 -7.285 1.00 0.00 H new ATOM 218 N LYS A 56 15.930 -3.232 -3.829 1.00 0.00 N ATOM 219 CA LYS A 56 16.463 -1.980 -3.320 1.00 0.00 C ATOM 220 C LYS A 56 17.948 -1.879 -3.676 1.00 0.00 C ATOM 221 O LYS A 56 18.465 -0.784 -3.890 1.00 0.00 O ATOM 222 CB LYS A 56 16.181 -1.848 -1.821 1.00 0.00 C ATOM 223 CG LYS A 56 15.638 -0.457 -1.486 1.00 0.00 C ATOM 224 CD LYS A 56 16.770 0.569 -1.408 1.00 0.00 C ATOM 225 CE LYS A 56 17.417 0.567 -0.022 1.00 0.00 C ATOM 226 NZ LYS A 56 16.605 1.357 0.931 1.00 0.00 N ATOM 0 H LYS A 56 15.584 -3.871 -3.113 1.00 0.00 H new ATOM 0 HA LYS A 56 15.963 -1.134 -3.792 1.00 0.00 H new ATOM 0 HB2 LYS A 56 15.461 -2.607 -1.514 1.00 0.00 H new ATOM 0 HB3 LYS A 56 17.096 -2.031 -1.258 1.00 0.00 H new ATOM 0 HG2 LYS A 56 14.917 -0.152 -2.245 1.00 0.00 H new ATOM 0 HG3 LYS A 56 15.106 -0.490 -0.535 1.00 0.00 H new ATOM 0 HD2 LYS A 56 17.522 0.344 -2.165 1.00 0.00 H new ATOM 0 HD3 LYS A 56 16.381 1.563 -1.630 1.00 0.00 H new ATOM 0 HE2 LYS A 56 17.516 -0.457 0.338 1.00 0.00 H new ATOM 0 HE3 LYS A 56 18.423 0.982 -0.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 17.059 1.345 1.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 16.532 2.338 0.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 15.653 0.943 1.002 1.00 0.00 H new ATOM 240 N GLY A 57 18.590 -3.037 -3.731 1.00 0.00 N ATOM 241 CA GLY A 57 20.004 -3.093 -4.059 1.00 0.00 C ATOM 242 C GLY A 57 20.229 -2.890 -5.559 1.00 0.00 C ATOM 243 O GLY A 57 20.533 -1.784 -6.001 1.00 0.00 O ATOM 0 H GLY A 57 18.157 -3.943 -3.554 1.00 0.00 H new ATOM 0 HA2 GLY A 57 20.541 -2.326 -3.500 1.00 0.00 H new ATOM 0 HA3 GLY A 57 20.414 -4.056 -3.753 1.00 0.00 H new ATOM 247 N LYS A 58 20.068 -3.977 -6.300 1.00 0.00 N ATOM 248 CA LYS A 58 20.249 -3.932 -7.741 1.00 0.00 C ATOM 249 C LYS A 58 18.879 -3.879 -8.422 1.00 0.00 C ATOM 250 O LYS A 58 17.850 -3.843 -7.750 1.00 0.00 O ATOM 251 CB LYS A 58 21.123 -5.099 -8.208 1.00 0.00 C ATOM 252 CG LYS A 58 20.488 -6.441 -7.840 1.00 0.00 C ATOM 253 CD LYS A 58 21.227 -7.097 -6.673 1.00 0.00 C ATOM 254 CE LYS A 58 22.524 -7.756 -7.146 1.00 0.00 C ATOM 255 NZ LYS A 58 23.124 -8.560 -6.058 1.00 0.00 N ATOM 0 H LYS A 58 19.814 -4.893 -5.930 1.00 0.00 H new ATOM 0 HA LYS A 58 20.784 -3.027 -8.029 1.00 0.00 H new ATOM 0 HB2 LYS A 58 21.264 -5.043 -9.287 1.00 0.00 H new ATOM 0 HB3 LYS A 58 22.111 -5.023 -7.753 1.00 0.00 H new ATOM 0 HG2 LYS A 58 19.442 -6.291 -7.574 1.00 0.00 H new ATOM 0 HG3 LYS A 58 20.505 -7.104 -8.705 1.00 0.00 H new ATOM 0 HD2 LYS A 58 21.451 -6.348 -5.913 1.00 0.00 H new ATOM 0 HD3 LYS A 58 20.585 -7.844 -6.205 1.00 0.00 H new ATOM 0 HE2 LYS A 58 22.322 -8.392 -8.008 1.00 0.00 H new ATOM 0 HE3 LYS A 58 23.229 -6.992 -7.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 24.136 -8.703 -6.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 23.010 -8.060 -5.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 22.648 -9.483 -6.006 1.00 0.00 H new ATOM 269 N THR A 59 18.912 -3.877 -9.746 1.00 0.00 N ATOM 270 CA THR A 59 17.687 -3.829 -10.525 1.00 0.00 C ATOM 271 C THR A 59 16.788 -5.017 -10.178 1.00 0.00 C ATOM 272 O THR A 59 15.955 -4.929 -9.277 1.00 0.00 O ATOM 273 CB THR A 59 18.068 -3.767 -12.004 1.00 0.00 C ATOM 274 OG1 THR A 59 18.076 -2.374 -12.304 1.00 0.00 O ATOM 275 CG2 THR A 59 16.978 -4.338 -12.915 1.00 0.00 C ATOM 0 H THR A 59 19.768 -3.908 -10.299 1.00 0.00 H new ATOM 0 HA THR A 59 17.103 -2.940 -10.289 1.00 0.00 H new ATOM 0 HB THR A 59 18.997 -4.315 -12.161 1.00 0.00 H new ATOM 0 HG1 THR A 59 18.316 -2.243 -13.245 1.00 0.00 H new ATOM 0 HG21 THR A 59 17.300 -4.270 -13.954 1.00 0.00 H new ATOM 0 HG22 THR A 59 16.799 -5.382 -12.658 1.00 0.00 H new ATOM 0 HG23 THR A 59 16.058 -3.769 -12.782 1.00 0.00 H new ATOM 283 N CYS A 60 16.987 -6.103 -10.911 1.00 0.00 N ATOM 284 CA CYS A 60 16.205 -7.308 -10.693 1.00 0.00 C ATOM 285 C CYS A 60 16.658 -8.364 -11.703 1.00 0.00 C ATOM 286 O CYS A 60 15.995 -8.584 -12.716 1.00 0.00 O ATOM 287 CB CYS A 60 14.704 -7.033 -10.788 1.00 0.00 C ATOM 288 SG CYS A 60 13.661 -8.080 -9.708 1.00 0.00 S ATOM 0 H CYS A 60 17.679 -6.173 -11.657 1.00 0.00 H new ATOM 0 HA CYS A 60 16.376 -7.678 -9.682 1.00 0.00 H new ATOM 0 HB2 CYS A 60 14.524 -5.987 -10.539 1.00 0.00 H new ATOM 0 HB3 CYS A 60 14.388 -7.174 -11.822 1.00 0.00 H new ATOM 293 N ASP A 61 17.783 -8.990 -11.393 1.00 0.00 N ATOM 294 CA ASP A 61 18.332 -10.018 -12.262 1.00 0.00 C ATOM 295 C ASP A 61 18.567 -11.294 -11.450 1.00 0.00 C ATOM 296 O ASP A 61 18.109 -11.404 -10.313 1.00 0.00 O ATOM 297 CB ASP A 61 19.673 -9.580 -12.854 1.00 0.00 C ATOM 298 CG ASP A 61 20.779 -9.323 -11.829 1.00 0.00 C ATOM 299 OD1 ASP A 61 20.641 -8.329 -11.083 1.00 0.00 O ATOM 300 OD2 ASP A 61 21.737 -10.124 -11.814 1.00 0.00 O ATOM 0 H ASP A 61 18.330 -8.806 -10.552 1.00 0.00 H new ATOM 0 HA ASP A 61 17.621 -10.192 -13.070 1.00 0.00 H new ATOM 0 HB2 ASP A 61 20.014 -10.347 -13.549 1.00 0.00 H new ATOM 0 HB3 ASP A 61 19.517 -8.670 -13.434 1.00 0.00 H new ATOM 305 N THR A 62 19.279 -12.225 -12.065 1.00 0.00 N ATOM 306 CA THR A 62 19.580 -13.489 -11.415 1.00 0.00 C ATOM 307 C THR A 62 20.312 -13.247 -10.093 1.00 0.00 C ATOM 308 O THR A 62 20.417 -14.148 -9.262 1.00 0.00 O ATOM 309 CB THR A 62 20.374 -14.351 -12.398 1.00 0.00 C ATOM 310 OG1 THR A 62 19.455 -15.368 -12.789 1.00 0.00 O ATOM 311 CG2 THR A 62 21.512 -15.116 -11.721 1.00 0.00 C ATOM 0 H THR A 62 19.657 -12.130 -13.008 1.00 0.00 H new ATOM 0 HA THR A 62 18.668 -14.025 -11.154 1.00 0.00 H new ATOM 0 HB THR A 62 20.782 -13.719 -13.187 1.00 0.00 H new ATOM 0 HG1 THR A 62 19.888 -15.972 -13.429 1.00 0.00 H new ATOM 0 HG21 THR A 62 22.043 -15.711 -12.464 1.00 0.00 H new ATOM 0 HG22 THR A 62 22.203 -14.409 -11.262 1.00 0.00 H new ATOM 0 HG23 THR A 62 21.103 -15.774 -10.954 1.00 0.00 H new ATOM 319 N SER A 63 20.799 -12.025 -9.938 1.00 0.00 N ATOM 320 CA SER A 63 21.517 -11.652 -8.731 1.00 0.00 C ATOM 321 C SER A 63 20.635 -10.766 -7.849 1.00 0.00 C ATOM 322 O SER A 63 21.137 -10.038 -6.994 1.00 0.00 O ATOM 323 CB SER A 63 22.824 -10.932 -9.068 1.00 0.00 C ATOM 324 OG SER A 63 23.764 -11.004 -8.000 1.00 0.00 O ATOM 0 H SER A 63 20.710 -11.280 -10.629 1.00 0.00 H new ATOM 0 HA SER A 63 21.765 -12.563 -8.186 1.00 0.00 H new ATOM 0 HB2 SER A 63 23.260 -11.373 -9.965 1.00 0.00 H new ATOM 0 HB3 SER A 63 22.614 -9.887 -9.296 1.00 0.00 H new ATOM 0 HG SER A 63 24.585 -10.534 -8.255 1.00 0.00 H new ATOM 330 N CYS A 64 19.335 -10.856 -8.088 1.00 0.00 N ATOM 331 CA CYS A 64 18.378 -10.071 -7.326 1.00 0.00 C ATOM 332 C CYS A 64 17.263 -11.004 -6.850 1.00 0.00 C ATOM 333 O CYS A 64 17.239 -11.459 -5.710 1.00 0.00 O ATOM 334 CB CYS A 64 17.831 -8.899 -8.143 1.00 0.00 C ATOM 335 SG CYS A 64 16.972 -7.615 -7.161 1.00 0.00 S ATOM 0 H CYS A 64 18.922 -11.460 -8.798 1.00 0.00 H new ATOM 0 HA CYS A 64 18.873 -9.627 -6.462 1.00 0.00 H new ATOM 0 HB2 CYS A 64 18.656 -8.433 -8.682 1.00 0.00 H new ATOM 0 HB3 CYS A 64 17.140 -9.287 -8.892 1.00 0.00 H new ATOM 340 N CYS A 65 16.329 -11.280 -7.764 1.00 0.00 N ATOM 341 CA CYS A 65 15.206 -12.150 -7.475 1.00 0.00 C ATOM 342 C CYS A 65 15.179 -13.298 -8.474 1.00 0.00 C ATOM 343 O CYS A 65 14.623 -14.347 -8.156 1.00 0.00 O ATOM 344 CB CYS A 65 13.912 -11.344 -7.539 1.00 0.00 C ATOM 345 SG CYS A 65 14.005 -9.998 -6.332 1.00 0.00 S ATOM 0 H CYS A 65 16.337 -10.907 -8.713 1.00 0.00 H new ATOM 0 HA CYS A 65 15.308 -12.568 -6.473 1.00 0.00 H new ATOM 0 HB2 CYS A 65 13.766 -10.943 -8.542 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.057 -11.985 -7.325 1.00 0.00 H new ATOM 350 N GLN A 66 15.768 -13.084 -9.642 1.00 0.00 N ATOM 351 CA GLN A 66 15.797 -14.115 -10.664 1.00 0.00 C ATOM 352 C GLN A 66 16.828 -15.188 -10.308 1.00 0.00 C ATOM 353 O GLN A 66 17.565 -15.047 -9.332 1.00 0.00 O ATOM 354 CB GLN A 66 16.085 -13.514 -12.042 1.00 0.00 C ATOM 355 CG GLN A 66 15.308 -12.212 -12.245 1.00 0.00 C ATOM 356 CD GLN A 66 13.809 -12.427 -12.024 1.00 0.00 C ATOM 357 OE1 GLN A 66 13.211 -13.368 -12.521 1.00 0.00 O ATOM 358 NE2 GLN A 66 13.239 -11.508 -11.251 1.00 0.00 N ATOM 0 H GLN A 66 16.228 -12.212 -9.902 1.00 0.00 H new ATOM 0 HA GLN A 66 14.814 -14.584 -10.706 1.00 0.00 H new ATOM 0 HB2 GLN A 66 17.153 -13.324 -12.144 1.00 0.00 H new ATOM 0 HB3 GLN A 66 15.813 -14.229 -12.819 1.00 0.00 H new ATOM 0 HG2 GLN A 66 15.676 -11.453 -11.554 1.00 0.00 H new ATOM 0 HG3 GLN A 66 15.480 -11.835 -13.253 1.00 0.00 H new ATOM 0 HE21 GLN A 66 13.798 -10.746 -10.867 1.00 0.00 H new ATOM 0 HE22 GLN A 66 12.242 -11.565 -11.042 1.00 0.00 H new TER 367 GLN A 66 HETATM 368 CD CD A 101 10.077 -5.945 -4.233 1.00 0.00 CD HETATM 369 CD CD A 102 11.428 -9.517 -6.125 1.00 0.00 CD HETATM 370 CD CD A 103 11.135 -6.101 -7.960 1.00 0.00 CD HETATM 371 CD CD A 104 14.707 -7.802 -7.530 1.00 0.00 CD