USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=8 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 Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -57:sc= 0.314 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 148:sc= -1.67 (180deg=-4.21!) 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 58 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 63 SER OG : rot -45:sc= 0.224 USER MOD Single : A 66 GLN : amide:sc= -6.97! C(o=-7!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 37 2.014 -4.321 -3.554 1.00 0.00 N ATOM 2 CA SER A 37 3.253 -4.752 -4.177 1.00 0.00 C ATOM 3 C SER A 37 4.416 -3.886 -3.686 1.00 0.00 C ATOM 4 O SER A 37 4.203 -2.785 -3.179 1.00 0.00 O ATOM 5 CB SER A 37 3.154 -4.690 -5.703 1.00 0.00 C ATOM 6 OG SER A 37 4.101 -5.547 -6.335 1.00 0.00 O ATOM 0 HA SER A 37 3.435 -5.789 -3.893 1.00 0.00 H new ATOM 0 HB2 SER A 37 2.147 -4.971 -6.013 1.00 0.00 H new ATOM 0 HB3 SER A 37 3.315 -3.664 -6.035 1.00 0.00 H new ATOM 0 HG SER A 37 4.005 -5.480 -7.308 1.00 0.00 H new ATOM 12 N CYS A 38 5.618 -4.416 -3.853 1.00 0.00 N ATOM 13 CA CYS A 38 6.813 -3.705 -3.433 1.00 0.00 C ATOM 14 C CYS A 38 7.472 -3.097 -4.673 1.00 0.00 C ATOM 15 O CYS A 38 7.731 -1.898 -4.750 1.00 0.00 O ATOM 16 CB CYS A 38 7.774 -4.616 -2.666 1.00 0.00 C ATOM 17 SG CYS A 38 7.969 -6.293 -3.373 1.00 0.00 S ATOM 0 H CYS A 38 5.790 -5.329 -4.273 1.00 0.00 H new ATOM 0 HA CYS A 38 6.540 -2.909 -2.740 1.00 0.00 H new ATOM 0 HB2 CYS A 38 8.753 -4.137 -2.626 1.00 0.00 H new ATOM 0 HB3 CYS A 38 7.423 -4.709 -1.638 1.00 0.00 H new ATOM 22 N CYS A 39 7.738 -3.964 -5.653 1.00 0.00 N ATOM 23 CA CYS A 39 8.358 -3.551 -6.896 1.00 0.00 C ATOM 24 C CYS A 39 7.622 -4.183 -8.068 1.00 0.00 C ATOM 25 O CYS A 39 7.253 -5.352 -7.975 1.00 0.00 O ATOM 26 CB CYS A 39 9.828 -3.963 -6.893 1.00 0.00 C ATOM 27 SG CYS A 39 9.925 -5.760 -6.701 1.00 0.00 S ATOM 0 H CYS A 39 7.529 -4.961 -5.600 1.00 0.00 H new ATOM 0 HA CYS A 39 8.301 -2.467 -6.996 1.00 0.00 H new ATOM 0 HB2 CYS A 39 10.309 -3.655 -7.822 1.00 0.00 H new ATOM 0 HB3 CYS A 39 10.358 -3.467 -6.080 1.00 0.00 H new ATOM 32 N PRO A 40 7.416 -3.395 -9.158 1.00 0.00 N ATOM 33 CA PRO A 40 6.723 -3.904 -10.329 1.00 0.00 C ATOM 34 C PRO A 40 7.622 -4.844 -11.134 1.00 0.00 C ATOM 35 O PRO A 40 7.230 -5.325 -12.196 1.00 0.00 O ATOM 36 CB PRO A 40 6.308 -2.666 -11.108 1.00 0.00 C ATOM 37 CG PRO A 40 7.182 -1.536 -10.591 1.00 0.00 C ATOM 38 CD PRO A 40 7.839 -2.006 -9.303 1.00 0.00 C ATOM 0 HA PRO A 40 5.853 -4.509 -10.073 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.451 -2.812 -12.179 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.252 -2.444 -10.955 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.938 -1.270 -11.330 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.584 -0.643 -10.410 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.925 -1.926 -9.360 1.00 0.00 H new ATOM 0 HD3 PRO A 40 7.519 -1.404 -8.453 1.00 0.00 H new ATOM 46 N CYS A 41 8.810 -5.078 -10.597 1.00 0.00 N ATOM 47 CA CYS A 41 9.768 -5.953 -11.253 1.00 0.00 C ATOM 48 C CYS A 41 9.587 -7.366 -10.696 1.00 0.00 C ATOM 49 O CYS A 41 10.280 -8.294 -11.112 1.00 0.00 O ATOM 50 CB CYS A 41 11.203 -5.451 -11.078 1.00 0.00 C ATOM 51 SG CYS A 41 12.272 -6.524 -10.051 1.00 0.00 S ATOM 0 H CYS A 41 9.131 -4.678 -9.716 1.00 0.00 H new ATOM 0 HA CYS A 41 9.583 -5.960 -12.327 1.00 0.00 H new ATOM 0 HB2 CYS A 41 11.658 -5.344 -12.063 1.00 0.00 H new ATOM 0 HB3 CYS A 41 11.173 -4.457 -10.631 1.00 0.00 H new ATOM 56 N CYS A 42 8.651 -7.487 -9.766 1.00 0.00 N ATOM 57 CA CYS A 42 8.369 -8.772 -9.150 1.00 0.00 C ATOM 58 C CYS A 42 6.852 -8.936 -9.052 1.00 0.00 C ATOM 59 O CYS A 42 6.112 -7.956 -9.120 1.00 0.00 O ATOM 60 CB CYS A 42 9.047 -8.905 -7.784 1.00 0.00 C ATOM 61 SG CYS A 42 10.819 -9.354 -7.847 1.00 0.00 S ATOM 0 H CYS A 42 8.078 -6.716 -9.424 1.00 0.00 H new ATOM 0 HA CYS A 42 8.780 -9.571 -9.766 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.945 -7.960 -7.250 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.516 -9.659 -7.203 1.00 0.00 H new ATOM 66 N PRO A 43 6.421 -10.216 -8.890 1.00 0.00 N ATOM 67 CA PRO A 43 5.005 -10.521 -8.783 1.00 0.00 C ATOM 68 C PRO A 43 4.462 -10.128 -7.407 1.00 0.00 C ATOM 69 O PRO A 43 5.212 -9.669 -6.548 1.00 0.00 O ATOM 70 CB PRO A 43 4.902 -12.013 -9.058 1.00 0.00 C ATOM 71 CG PRO A 43 6.299 -12.572 -8.849 1.00 0.00 C ATOM 72 CD PRO A 43 7.269 -11.402 -8.805 1.00 0.00 C ATOM 0 HA PRO A 43 4.398 -9.956 -9.491 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.187 -12.486 -8.385 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.554 -12.200 -10.074 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.347 -13.142 -7.921 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.561 -13.255 -9.657 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.853 -11.406 -7.885 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.977 -11.443 -9.633 1.00 0.00 H new ATOM 80 N SER A 44 3.162 -10.322 -7.242 1.00 0.00 N ATOM 81 CA SER A 44 2.510 -9.993 -5.986 1.00 0.00 C ATOM 82 C SER A 44 2.795 -11.081 -4.949 1.00 0.00 C ATOM 83 O SER A 44 1.871 -11.642 -4.361 1.00 0.00 O ATOM 84 CB SER A 44 1.001 -9.825 -6.176 1.00 0.00 C ATOM 85 OG SER A 44 0.352 -9.423 -4.973 1.00 0.00 O ATOM 0 H SER A 44 2.543 -10.703 -7.957 1.00 0.00 H new ATOM 0 HA SER A 44 2.912 -9.045 -5.630 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.814 -9.084 -6.954 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.572 -10.766 -6.522 1.00 0.00 H new ATOM 0 HG SER A 44 0.542 -10.074 -4.266 1.00 0.00 H new ATOM 91 N GLY A 45 4.079 -11.346 -4.754 1.00 0.00 N ATOM 92 CA GLY A 45 4.498 -12.356 -3.796 1.00 0.00 C ATOM 93 C GLY A 45 6.022 -12.395 -3.673 1.00 0.00 C ATOM 94 O GLY A 45 6.602 -11.673 -2.864 1.00 0.00 O ATOM 0 H GLY A 45 4.843 -10.879 -5.243 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.056 -12.144 -2.822 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.129 -13.333 -4.108 1.00 0.00 H new ATOM 98 N CYS A 46 6.628 -13.246 -4.488 1.00 0.00 N ATOM 99 CA CYS A 46 8.074 -13.389 -4.480 1.00 0.00 C ATOM 100 C CYS A 46 8.528 -13.605 -3.034 1.00 0.00 C ATOM 101 O CYS A 46 8.615 -12.655 -2.259 1.00 0.00 O ATOM 102 CB CYS A 46 8.765 -12.185 -5.121 1.00 0.00 C ATOM 103 SG CYS A 46 10.568 -12.376 -5.369 1.00 0.00 S ATOM 0 H CYS A 46 6.144 -13.843 -5.158 1.00 0.00 H new ATOM 0 HA CYS A 46 8.360 -14.252 -5.082 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.299 -11.988 -6.086 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.589 -11.309 -4.497 1.00 0.00 H new ATOM 108 N THR A 47 8.803 -14.862 -2.716 1.00 0.00 N ATOM 109 CA THR A 47 9.245 -15.214 -1.377 1.00 0.00 C ATOM 110 C THR A 47 10.501 -14.425 -1.006 1.00 0.00 C ATOM 111 O THR A 47 10.844 -14.314 0.171 1.00 0.00 O ATOM 112 CB THR A 47 9.443 -16.731 -1.329 1.00 0.00 C ATOM 113 OG1 THR A 47 8.441 -17.184 -0.424 1.00 0.00 O ATOM 114 CG2 THR A 47 10.759 -17.129 -0.657 1.00 0.00 C ATOM 0 H THR A 47 8.728 -15.648 -3.362 1.00 0.00 H new ATOM 0 HA THR A 47 8.498 -14.945 -0.630 1.00 0.00 H new ATOM 0 HB THR A 47 9.417 -17.132 -2.342 1.00 0.00 H new ATOM 0 HG1 THR A 47 8.497 -18.158 -0.335 1.00 0.00 H new ATOM 0 HG21 THR A 47 10.850 -18.215 -0.649 1.00 0.00 H new ATOM 0 HG22 THR A 47 11.594 -16.699 -1.210 1.00 0.00 H new ATOM 0 HG23 THR A 47 10.772 -16.757 0.367 1.00 0.00 H new ATOM 122 N LYS A 48 11.155 -13.898 -2.031 1.00 0.00 N ATOM 123 CA LYS A 48 12.367 -13.122 -1.826 1.00 0.00 C ATOM 124 C LYS A 48 11.996 -11.734 -1.300 1.00 0.00 C ATOM 125 O LYS A 48 12.628 -11.191 -0.398 1.00 0.00 O ATOM 126 CB LYS A 48 13.204 -13.091 -3.106 1.00 0.00 C ATOM 127 CG LYS A 48 14.370 -14.079 -3.024 1.00 0.00 C ATOM 128 CD LYS A 48 15.680 -13.419 -3.460 1.00 0.00 C ATOM 129 CE LYS A 48 16.639 -14.450 -4.059 1.00 0.00 C ATOM 130 NZ LYS A 48 15.926 -15.329 -5.012 1.00 0.00 N ATOM 0 H LYS A 48 10.869 -13.993 -3.005 1.00 0.00 H new ATOM 0 HA LYS A 48 12.997 -13.591 -1.071 1.00 0.00 H new ATOM 0 HB2 LYS A 48 12.575 -13.336 -3.962 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.587 -12.084 -3.270 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.467 -14.449 -2.003 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.165 -14.942 -3.657 1.00 0.00 H new ATOM 0 HD2 LYS A 48 15.473 -12.640 -4.194 1.00 0.00 H new ATOM 0 HD3 LYS A 48 16.150 -12.934 -2.604 1.00 0.00 H new ATOM 0 HE2 LYS A 48 17.458 -13.941 -4.567 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.081 -15.049 -3.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 16.577 -15.620 -5.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 15.577 -16.172 -4.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 15.122 -14.814 -5.425 1.00 0.00 H new ATOM 144 N CYS A 49 10.943 -11.168 -1.893 1.00 0.00 N ATOM 145 CA CYS A 49 10.459 -9.857 -1.510 1.00 0.00 C ATOM 146 C CYS A 49 9.433 -9.996 -0.395 1.00 0.00 C ATOM 147 O CYS A 49 9.002 -8.978 0.144 1.00 0.00 O ATOM 148 CB CYS A 49 9.848 -9.166 -2.726 1.00 0.00 C ATOM 149 SG CYS A 49 11.186 -8.535 -3.770 1.00 0.00 S ATOM 0 H CYS A 49 10.412 -11.607 -2.645 1.00 0.00 H new ATOM 0 HA CYS A 49 11.287 -9.250 -1.143 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.229 -9.866 -3.287 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.199 -8.350 -2.410 1.00 0.00 H new ATOM 154 N ALA A 50 9.068 -11.229 -0.074 1.00 0.00 N ATOM 155 CA ALA A 50 8.094 -11.470 0.978 1.00 0.00 C ATOM 156 C ALA A 50 8.598 -10.854 2.284 1.00 0.00 C ATOM 157 O ALA A 50 7.802 -10.469 3.140 1.00 0.00 O ATOM 158 CB ALA A 50 7.837 -12.973 1.102 1.00 0.00 C ATOM 0 H ALA A 50 9.429 -12.071 -0.523 1.00 0.00 H new ATOM 0 HA ALA A 50 7.143 -10.996 0.736 1.00 0.00 H new ATOM 0 HB1 ALA A 50 7.107 -13.153 1.891 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.452 -13.356 0.157 1.00 0.00 H new ATOM 0 HB3 ALA A 50 8.769 -13.482 1.347 1.00 0.00 H new ATOM 164 N SER A 51 9.915 -10.781 2.398 1.00 0.00 N ATOM 165 CA SER A 51 10.534 -10.219 3.586 1.00 0.00 C ATOM 166 C SER A 51 10.646 -8.699 3.448 1.00 0.00 C ATOM 167 O SER A 51 11.115 -8.022 4.362 1.00 0.00 O ATOM 168 CB SER A 51 11.914 -10.832 3.830 1.00 0.00 C ATOM 169 OG SER A 51 12.077 -11.256 5.181 1.00 0.00 O ATOM 0 H SER A 51 10.572 -11.102 1.687 1.00 0.00 H new ATOM 0 HA SER A 51 9.904 -10.455 4.444 1.00 0.00 H new ATOM 0 HB2 SER A 51 12.056 -11.682 3.163 1.00 0.00 H new ATOM 0 HB3 SER A 51 12.684 -10.101 3.584 1.00 0.00 H new ATOM 0 HG SER A 51 12.970 -11.643 5.297 1.00 0.00 H new ATOM 175 N GLY A 52 10.207 -8.207 2.299 1.00 0.00 N ATOM 176 CA GLY A 52 10.252 -6.780 2.030 1.00 0.00 C ATOM 177 C GLY A 52 10.523 -6.508 0.549 1.00 0.00 C ATOM 178 O GLY A 52 9.593 -6.284 -0.224 1.00 0.00 O ATOM 0 H GLY A 52 9.818 -8.771 1.543 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.306 -6.322 2.320 1.00 0.00 H new ATOM 0 HA3 GLY A 52 11.030 -6.317 2.637 1.00 0.00 H new ATOM 182 N CYS A 53 11.800 -6.539 0.198 1.00 0.00 N ATOM 183 CA CYS A 53 12.204 -6.300 -1.177 1.00 0.00 C ATOM 184 C CYS A 53 13.726 -6.443 -1.261 1.00 0.00 C ATOM 185 O CYS A 53 14.461 -5.646 -0.681 1.00 0.00 O ATOM 186 CB CYS A 53 11.730 -4.934 -1.676 1.00 0.00 C ATOM 187 SG CYS A 53 11.855 -4.692 -3.486 1.00 0.00 S ATOM 0 H CYS A 53 12.569 -6.726 0.842 1.00 0.00 H new ATOM 0 HA CYS A 53 11.734 -7.035 -1.831 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.692 -4.794 -1.376 1.00 0.00 H new ATOM 0 HB3 CYS A 53 12.313 -4.159 -1.179 1.00 0.00 H new ATOM 192 N VAL A 54 14.152 -7.465 -1.990 1.00 0.00 N ATOM 193 CA VAL A 54 15.572 -7.722 -2.158 1.00 0.00 C ATOM 194 C VAL A 54 16.093 -6.922 -3.353 1.00 0.00 C ATOM 195 O VAL A 54 17.264 -6.985 -3.718 1.00 0.00 O ATOM 196 CB VAL A 54 15.819 -9.226 -2.293 1.00 0.00 C ATOM 197 CG1 VAL A 54 14.716 -10.027 -1.597 1.00 0.00 C ATOM 198 CG2 VAL A 54 15.946 -9.631 -3.762 1.00 0.00 C ATOM 0 H VAL A 54 13.539 -8.124 -2.470 1.00 0.00 H new ATOM 0 HA VAL A 54 16.126 -7.392 -1.279 1.00 0.00 H new ATOM 0 HB VAL A 54 16.763 -9.456 -1.799 1.00 0.00 H new ATOM 0 HG11 VAL A 54 14.915 -11.093 -1.708 1.00 0.00 H new ATOM 0 HG12 VAL A 54 14.693 -9.770 -0.538 1.00 0.00 H new ATOM 0 HG13 VAL A 54 13.753 -9.789 -2.049 1.00 0.00 H new ATOM 0 HG21 VAL A 54 16.121 -10.705 -3.830 1.00 0.00 H new ATOM 0 HG22 VAL A 54 15.026 -9.379 -4.290 1.00 0.00 H new ATOM 0 HG23 VAL A 54 16.782 -9.098 -4.215 1.00 0.00 H new ATOM 208 N CYS A 55 15.182 -6.157 -3.961 1.00 0.00 N ATOM 209 CA CYS A 55 15.511 -5.334 -5.108 1.00 0.00 C ATOM 210 C CYS A 55 15.925 -3.947 -4.638 1.00 0.00 C ATOM 211 O CYS A 55 16.345 -3.142 -5.467 1.00 0.00 O ATOM 212 CB CYS A 55 14.305 -5.256 -6.039 1.00 0.00 C ATOM 213 SG CYS A 55 13.591 -6.910 -6.206 1.00 0.00 S ATOM 0 H CYS A 55 14.207 -6.097 -3.669 1.00 0.00 H new ATOM 0 HA CYS A 55 16.344 -5.775 -5.655 1.00 0.00 H new ATOM 0 HB2 CYS A 55 13.564 -4.563 -5.640 1.00 0.00 H new ATOM 0 HB3 CYS A 55 14.605 -4.874 -7.015 1.00 0.00 H new ATOM 218 N LYS A 56 15.800 -3.696 -3.343 1.00 0.00 N ATOM 219 CA LYS A 56 16.166 -2.401 -2.794 1.00 0.00 C ATOM 220 C LYS A 56 17.568 -2.025 -3.278 1.00 0.00 C ATOM 221 O LYS A 56 17.928 -0.849 -3.295 1.00 0.00 O ATOM 222 CB LYS A 56 16.022 -2.405 -1.270 1.00 0.00 C ATOM 223 CG LYS A 56 15.347 -1.123 -0.781 1.00 0.00 C ATOM 224 CD LYS A 56 16.326 0.053 -0.796 1.00 0.00 C ATOM 225 CE LYS A 56 16.517 0.626 0.609 1.00 0.00 C ATOM 226 NZ LYS A 56 15.862 1.948 0.724 1.00 0.00 N ATOM 0 H LYS A 56 15.451 -4.367 -2.658 1.00 0.00 H new ATOM 0 HA LYS A 56 15.486 -1.629 -3.153 1.00 0.00 H new ATOM 0 HB2 LYS A 56 15.437 -3.270 -0.959 1.00 0.00 H new ATOM 0 HB3 LYS A 56 17.005 -2.502 -0.808 1.00 0.00 H new ATOM 0 HG2 LYS A 56 14.490 -0.895 -1.414 1.00 0.00 H new ATOM 0 HG3 LYS A 56 14.966 -1.271 0.230 1.00 0.00 H new ATOM 0 HD2 LYS A 56 17.287 -0.274 -1.193 1.00 0.00 H new ATOM 0 HD3 LYS A 56 15.955 0.831 -1.463 1.00 0.00 H new ATOM 0 HE2 LYS A 56 16.099 -0.059 1.347 1.00 0.00 H new ATOM 0 HE3 LYS A 56 17.581 0.720 0.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 16.002 2.322 1.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 16.279 2.604 0.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 14.844 1.849 0.536 1.00 0.00 H new ATOM 240 N GLY A 57 18.321 -3.046 -3.660 1.00 0.00 N ATOM 241 CA GLY A 57 19.675 -2.837 -4.143 1.00 0.00 C ATOM 242 C GLY A 57 19.669 -2.227 -5.547 1.00 0.00 C ATOM 243 O GLY A 57 19.473 -1.023 -5.703 1.00 0.00 O ATOM 0 H GLY A 57 18.019 -4.020 -3.645 1.00 0.00 H new ATOM 0 HA2 GLY A 57 20.211 -2.179 -3.459 1.00 0.00 H new ATOM 0 HA3 GLY A 57 20.210 -3.786 -4.157 1.00 0.00 H new ATOM 247 N LYS A 58 19.886 -3.085 -6.531 1.00 0.00 N ATOM 248 CA LYS A 58 19.907 -2.646 -7.917 1.00 0.00 C ATOM 249 C LYS A 58 18.654 -3.158 -8.629 1.00 0.00 C ATOM 250 O LYS A 58 17.762 -3.720 -7.996 1.00 0.00 O ATOM 251 CB LYS A 58 21.214 -3.068 -8.592 1.00 0.00 C ATOM 252 CG LYS A 58 21.225 -4.572 -8.872 1.00 0.00 C ATOM 253 CD LYS A 58 22.638 -5.056 -9.207 1.00 0.00 C ATOM 254 CE LYS A 58 22.823 -5.201 -10.719 1.00 0.00 C ATOM 255 NZ LYS A 58 23.720 -4.143 -11.235 1.00 0.00 N ATOM 0 H LYS A 58 20.049 -4.083 -6.397 1.00 0.00 H new ATOM 0 HA LYS A 58 19.883 -1.558 -7.973 1.00 0.00 H new ATOM 0 HB2 LYS A 58 21.339 -2.520 -9.526 1.00 0.00 H new ATOM 0 HB3 LYS A 58 22.058 -2.807 -7.954 1.00 0.00 H new ATOM 0 HG2 LYS A 58 20.849 -5.110 -8.002 1.00 0.00 H new ATOM 0 HG3 LYS A 58 20.554 -4.796 -9.701 1.00 0.00 H new ATOM 0 HD2 LYS A 58 23.371 -4.352 -8.813 1.00 0.00 H new ATOM 0 HD3 LYS A 58 22.823 -6.014 -8.721 1.00 0.00 H new ATOM 0 HE2 LYS A 58 23.239 -6.182 -10.948 1.00 0.00 H new ATOM 0 HE3 LYS A 58 21.855 -5.141 -11.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 23.835 -4.256 -12.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 23.308 -3.210 -11.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 24.648 -4.219 -10.772 1.00 0.00 H new ATOM 269 N THR A 59 18.627 -2.944 -9.937 1.00 0.00 N ATOM 270 CA THR A 59 17.497 -3.376 -10.742 1.00 0.00 C ATOM 271 C THR A 59 16.945 -4.705 -10.218 1.00 0.00 C ATOM 272 O THR A 59 16.122 -4.721 -9.306 1.00 0.00 O ATOM 273 CB THR A 59 17.954 -3.442 -12.201 1.00 0.00 C ATOM 274 OG1 THR A 59 17.786 -2.110 -12.677 1.00 0.00 O ATOM 275 CG2 THR A 59 17.011 -4.272 -13.074 1.00 0.00 C ATOM 0 H THR A 59 19.369 -2.477 -10.459 1.00 0.00 H new ATOM 0 HA THR A 59 16.671 -2.668 -10.676 1.00 0.00 H new ATOM 0 HB THR A 59 18.957 -3.865 -12.248 1.00 0.00 H new ATOM 0 HG1 THR A 59 18.061 -2.061 -13.616 1.00 0.00 H new ATOM 0 HG21 THR A 59 17.382 -4.286 -14.099 1.00 0.00 H new ATOM 0 HG22 THR A 59 16.964 -5.292 -12.691 1.00 0.00 H new ATOM 0 HG23 THR A 59 16.015 -3.831 -13.055 1.00 0.00 H new ATOM 283 N CYS A 60 17.423 -5.785 -10.818 1.00 0.00 N ATOM 284 CA CYS A 60 16.989 -7.114 -10.424 1.00 0.00 C ATOM 285 C CYS A 60 16.842 -7.966 -11.686 1.00 0.00 C ATOM 286 O CYS A 60 15.854 -7.846 -12.409 1.00 0.00 O ATOM 287 CB CYS A 60 15.691 -7.067 -9.613 1.00 0.00 C ATOM 288 SG CYS A 60 14.828 -8.673 -9.454 1.00 0.00 S ATOM 0 H CYS A 60 18.107 -5.767 -11.574 1.00 0.00 H new ATOM 0 HA CYS A 60 17.735 -7.564 -9.769 1.00 0.00 H new ATOM 0 HB2 CYS A 60 15.916 -6.691 -8.615 1.00 0.00 H new ATOM 0 HB3 CYS A 60 15.014 -6.351 -10.078 1.00 0.00 H new ATOM 293 N ASP A 61 17.841 -8.807 -11.913 1.00 0.00 N ATOM 294 CA ASP A 61 17.835 -9.679 -13.075 1.00 0.00 C ATOM 295 C ASP A 61 18.944 -10.723 -12.929 1.00 0.00 C ATOM 296 O ASP A 61 20.125 -10.403 -13.060 1.00 0.00 O ATOM 297 CB ASP A 61 18.097 -8.888 -14.358 1.00 0.00 C ATOM 298 CG ASP A 61 19.502 -8.294 -14.476 1.00 0.00 C ATOM 299 OD1 ASP A 61 19.846 -7.472 -13.601 1.00 0.00 O ATOM 300 OD2 ASP A 61 20.200 -8.676 -15.441 1.00 0.00 O ATOM 0 H ASP A 61 18.660 -8.903 -11.312 1.00 0.00 H new ATOM 0 HA ASP A 61 16.855 -10.152 -13.137 1.00 0.00 H new ATOM 0 HB2 ASP A 61 17.923 -9.542 -15.212 1.00 0.00 H new ATOM 0 HB3 ASP A 61 17.370 -8.078 -14.423 1.00 0.00 H new ATOM 305 N THR A 62 18.525 -11.951 -12.660 1.00 0.00 N ATOM 306 CA THR A 62 19.469 -13.043 -12.495 1.00 0.00 C ATOM 307 C THR A 62 20.400 -12.770 -11.312 1.00 0.00 C ATOM 308 O THR A 62 20.721 -13.680 -10.547 1.00 0.00 O ATOM 309 CB THR A 62 20.209 -13.233 -13.820 1.00 0.00 C ATOM 310 OG1 THR A 62 19.241 -13.832 -14.677 1.00 0.00 O ATOM 311 CG2 THR A 62 21.322 -14.280 -13.725 1.00 0.00 C ATOM 0 H THR A 62 17.545 -12.214 -12.552 1.00 0.00 H new ATOM 0 HA THR A 62 18.957 -13.975 -12.256 1.00 0.00 H new ATOM 0 HB THR A 62 20.633 -12.280 -14.138 1.00 0.00 H new ATOM 0 HG1 THR A 62 19.637 -13.988 -15.559 1.00 0.00 H new ATOM 0 HG21 THR A 62 21.815 -14.376 -14.692 1.00 0.00 H new ATOM 0 HG22 THR A 62 22.050 -13.970 -12.976 1.00 0.00 H new ATOM 0 HG23 THR A 62 20.894 -15.241 -13.439 1.00 0.00 H new ATOM 319 N SER A 63 20.806 -11.515 -11.196 1.00 0.00 N ATOM 320 CA SER A 63 21.693 -11.111 -10.120 1.00 0.00 C ATOM 321 C SER A 63 20.876 -10.730 -8.883 1.00 0.00 C ATOM 322 O SER A 63 21.400 -10.118 -7.953 1.00 0.00 O ATOM 323 CB SER A 63 22.584 -9.943 -10.549 1.00 0.00 C ATOM 324 OG SER A 63 23.685 -9.758 -9.663 1.00 0.00 O ATOM 0 H SER A 63 20.536 -10.763 -11.831 1.00 0.00 H new ATOM 0 HA SER A 63 22.339 -11.954 -9.875 1.00 0.00 H new ATOM 0 HB2 SER A 63 22.956 -10.123 -11.558 1.00 0.00 H new ATOM 0 HB3 SER A 63 21.991 -9.029 -10.586 1.00 0.00 H new ATOM 0 HG SER A 63 23.373 -9.817 -8.736 1.00 0.00 H new ATOM 330 N CYS A 64 19.606 -11.106 -8.914 1.00 0.00 N ATOM 331 CA CYS A 64 18.711 -10.810 -7.808 1.00 0.00 C ATOM 332 C CYS A 64 17.782 -12.010 -7.609 1.00 0.00 C ATOM 333 O CYS A 64 18.170 -13.165 -7.760 1.00 0.00 O ATOM 334 CB CYS A 64 17.931 -9.516 -8.041 1.00 0.00 C ATOM 335 SG CYS A 64 17.419 -8.642 -6.517 1.00 0.00 S ATOM 0 H CYS A 64 19.175 -11.613 -9.687 1.00 0.00 H new ATOM 0 HA CYS A 64 19.292 -10.646 -6.900 1.00 0.00 H new ATOM 0 HB2 CYS A 64 18.543 -8.843 -8.641 1.00 0.00 H new ATOM 0 HB3 CYS A 64 17.041 -9.745 -8.628 1.00 0.00 H new ATOM 340 N CYS A 65 16.530 -11.702 -7.261 1.00 0.00 N ATOM 341 CA CYS A 65 15.523 -12.719 -7.036 1.00 0.00 C ATOM 342 C CYS A 65 15.665 -13.817 -8.080 1.00 0.00 C ATOM 343 O CYS A 65 15.284 -14.952 -7.801 1.00 0.00 O ATOM 344 CB CYS A 65 14.136 -12.084 -7.101 1.00 0.00 C ATOM 345 SG CYS A 65 14.051 -10.751 -5.881 1.00 0.00 S ATOM 0 H CYS A 65 16.197 -10.747 -7.130 1.00 0.00 H new ATOM 0 HA CYS A 65 15.657 -13.162 -6.049 1.00 0.00 H new ATOM 0 HB2 CYS A 65 13.945 -11.694 -8.101 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.368 -12.831 -6.899 1.00 0.00 H new ATOM 350 N GLN A 66 16.199 -13.468 -9.242 1.00 0.00 N ATOM 351 CA GLN A 66 16.377 -14.441 -10.306 1.00 0.00 C ATOM 352 C GLN A 66 17.842 -14.874 -10.389 1.00 0.00 C ATOM 353 O GLN A 66 18.156 -15.904 -10.985 1.00 0.00 O ATOM 354 CB GLN A 66 15.893 -13.884 -11.645 1.00 0.00 C ATOM 355 CG GLN A 66 15.356 -12.460 -11.486 1.00 0.00 C ATOM 356 CD GLN A 66 14.154 -12.431 -10.540 1.00 0.00 C ATOM 357 OE1 GLN A 66 13.815 -13.410 -9.895 1.00 0.00 O ATOM 358 NE2 GLN A 66 13.528 -11.258 -10.495 1.00 0.00 N ATOM 0 H GLN A 66 16.514 -12.525 -9.469 1.00 0.00 H new ATOM 0 HA GLN A 66 15.772 -15.318 -10.075 1.00 0.00 H new ATOM 0 HB2 GLN A 66 16.713 -13.889 -12.363 1.00 0.00 H new ATOM 0 HB3 GLN A 66 15.112 -14.528 -12.050 1.00 0.00 H new ATOM 0 HG2 GLN A 66 16.143 -11.812 -11.100 1.00 0.00 H new ATOM 0 HG3 GLN A 66 15.067 -12.066 -12.460 1.00 0.00 H new ATOM 0 HE21 GLN A 66 13.864 -10.479 -11.061 1.00 0.00 H new ATOM 0 HE22 GLN A 66 12.712 -11.138 -9.895 1.00 0.00 H new TER 367 GLN A 66 HETATM 368 CD CD A 101 10.390 -6.348 -4.213 1.00 0.00 CD HETATM 369 CD CD A 102 11.527 -10.120 -5.801 1.00 0.00 CD HETATM 370 CD CD A 103 11.604 -6.837 -7.879 1.00 0.00 CD HETATM 371 CD CD A 104 15.112 -8.594 -6.869 1.00 0.00 CD