USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 242 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 NoAdj-H: A 61 HIS HE2 : A 61 HIS NE2 : A 81 ZNZN :(H bumps) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 SER OG : rot 61:sc= -2.25 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 THR OG1 : rot 170:sc= 0 USER MOD Single : A 72 ASN : amide:sc= -1.06 X(o=-1.1,f=-0.66) USER MOD Single : A 73 GLN : amide:sc= -1.1 K(o=-1.1,f=-3.6!) USER MOD Single : A 75 ASN : amide:sc= -0.395 K(o=-0.4,f=-3.3) USER MOD Single : A 80 HIS : no HD1:sc= -0.456 X(o=-0.46,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 49 53.385 -4.334 7.117 1.00 0.00 N ATOM 2 CA VAL A 49 53.064 -4.935 5.791 1.00 0.00 C ATOM 3 C VAL A 49 51.829 -5.841 5.898 1.00 0.00 C ATOM 4 O VAL A 49 51.905 -7.023 5.620 1.00 0.00 O ATOM 5 CB VAL A 49 54.260 -5.755 5.304 1.00 0.00 C ATOM 6 CG1 VAL A 49 54.106 -6.051 3.810 1.00 0.00 C ATOM 7 CG2 VAL A 49 55.546 -4.960 5.534 1.00 0.00 C ATOM 0 HA VAL A 49 52.851 -4.135 5.082 1.00 0.00 H new ATOM 0 HB VAL A 49 54.305 -6.694 5.856 1.00 0.00 H new ATOM 0 HG11 VAL A 49 54.959 -6.635 3.465 1.00 0.00 H new ATOM 0 HG12 VAL A 49 53.188 -6.615 3.644 1.00 0.00 H new ATOM 0 HG13 VAL A 49 54.061 -5.113 3.256 1.00 0.00 H new ATOM 0 HG21 VAL A 49 56.400 -5.542 5.188 1.00 0.00 H new ATOM 0 HG22 VAL A 49 55.498 -4.022 4.981 1.00 0.00 H new ATOM 0 HG23 VAL A 49 55.658 -4.749 6.597 1.00 0.00 H new ATOM 17 N PRO A 50 50.721 -5.256 6.280 1.00 0.00 N ATOM 18 CA PRO A 50 49.442 -5.978 6.411 1.00 0.00 C ATOM 19 C PRO A 50 48.797 -6.187 5.032 1.00 0.00 C ATOM 20 O PRO A 50 49.140 -5.520 4.076 1.00 0.00 O ATOM 21 CB PRO A 50 48.617 -5.068 7.333 1.00 0.00 C ATOM 22 CG PRO A 50 49.260 -3.654 7.275 1.00 0.00 C ATOM 23 CD PRO A 50 50.641 -3.818 6.619 1.00 0.00 C ATOM 0 HA PRO A 50 49.537 -6.983 6.821 1.00 0.00 H new ATOM 0 HB2 PRO A 50 47.577 -5.032 7.008 1.00 0.00 H new ATOM 0 HB3 PRO A 50 48.619 -5.450 8.354 1.00 0.00 H new ATOM 0 HG2 PRO A 50 48.637 -2.970 6.698 1.00 0.00 H new ATOM 0 HG3 PRO A 50 49.355 -3.232 8.275 1.00 0.00 H new ATOM 0 HD2 PRO A 50 50.735 -3.195 5.730 1.00 0.00 H new ATOM 0 HD3 PRO A 50 51.441 -3.525 7.299 1.00 0.00 H new ATOM 31 N GLY A 51 47.895 -7.136 4.904 1.00 0.00 N ATOM 32 CA GLY A 51 47.286 -7.394 3.560 1.00 0.00 C ATOM 33 C GLY A 51 45.746 -7.378 3.601 1.00 0.00 C ATOM 34 O GLY A 51 45.144 -6.477 4.150 1.00 0.00 O ATOM 0 H GLY A 51 47.560 -7.733 5.660 1.00 0.00 H new ATOM 0 HA2 GLY A 51 47.636 -6.640 2.855 1.00 0.00 H new ATOM 0 HA3 GLY A 51 47.627 -8.361 3.189 1.00 0.00 H new ATOM 38 N LEU A 52 45.133 -8.373 2.976 1.00 0.00 N ATOM 39 CA LEU A 52 43.630 -8.490 2.883 1.00 0.00 C ATOM 40 C LEU A 52 42.919 -7.375 3.641 1.00 0.00 C ATOM 41 O LEU A 52 42.303 -6.509 3.057 1.00 0.00 O ATOM 42 CB LEU A 52 43.162 -9.827 3.456 1.00 0.00 C ATOM 43 CG LEU A 52 41.633 -9.853 3.415 1.00 0.00 C ATOM 44 CD1 LEU A 52 41.134 -11.289 3.232 1.00 0.00 C ATOM 45 CD2 LEU A 52 41.077 -9.280 4.713 1.00 0.00 C ATOM 0 H LEU A 52 45.632 -9.132 2.512 1.00 0.00 H new ATOM 0 HA LEU A 52 43.378 -8.415 1.825 1.00 0.00 H new ATOM 0 HB2 LEU A 52 43.572 -10.654 2.876 1.00 0.00 H new ATOM 0 HB3 LEU A 52 43.517 -9.948 4.479 1.00 0.00 H new ATOM 0 HG LEU A 52 41.291 -9.250 2.574 1.00 0.00 H new ATOM 0 HD11 LEU A 52 40.044 -11.295 3.204 1.00 0.00 H new ATOM 0 HD12 LEU A 52 41.523 -11.693 2.297 1.00 0.00 H new ATOM 0 HD13 LEU A 52 41.479 -11.903 4.064 1.00 0.00 H new ATOM 0 HD21 LEU A 52 39.988 -9.299 4.682 1.00 0.00 H new ATOM 0 HD22 LEU A 52 41.427 -9.878 5.554 1.00 0.00 H new ATOM 0 HD23 LEU A 52 41.418 -8.252 4.832 1.00 0.00 H new ATOM 57 N CYS A 53 43.039 -7.423 4.927 1.00 0.00 N ATOM 58 CA CYS A 53 42.433 -6.420 5.854 1.00 0.00 C ATOM 59 C CYS A 53 41.903 -7.128 7.112 1.00 0.00 C ATOM 60 O CYS A 53 41.109 -8.042 7.017 1.00 0.00 O ATOM 61 CB CYS A 53 41.298 -5.653 5.174 1.00 0.00 C ATOM 62 SG CYS A 53 40.610 -4.436 6.313 1.00 0.00 S ATOM 0 H CYS A 53 43.561 -8.156 5.408 1.00 0.00 H new ATOM 0 HA CYS A 53 43.206 -5.705 6.134 1.00 0.00 H new ATOM 0 HB2 CYS A 53 41.669 -5.156 4.278 1.00 0.00 H new ATOM 0 HB3 CYS A 53 40.519 -6.346 4.855 1.00 0.00 H new ATOM 67 N PRO A 54 42.367 -6.680 8.262 1.00 0.00 N ATOM 68 CA PRO A 54 41.965 -7.248 9.565 1.00 0.00 C ATOM 69 C PRO A 54 40.598 -6.703 9.992 1.00 0.00 C ATOM 70 O PRO A 54 40.162 -6.896 11.110 1.00 0.00 O ATOM 71 CB PRO A 54 43.060 -6.767 10.519 1.00 0.00 C ATOM 72 CG PRO A 54 43.687 -5.511 9.870 1.00 0.00 C ATOM 73 CD PRO A 54 43.339 -5.570 8.370 1.00 0.00 C ATOM 0 HA PRO A 54 41.866 -8.333 9.544 1.00 0.00 H new ATOM 0 HB2 PRO A 54 42.645 -6.531 11.499 1.00 0.00 H new ATOM 0 HB3 PRO A 54 43.811 -7.542 10.669 1.00 0.00 H new ATOM 0 HG2 PRO A 54 43.292 -4.602 10.324 1.00 0.00 H new ATOM 0 HG3 PRO A 54 44.767 -5.497 10.017 1.00 0.00 H new ATOM 0 HD2 PRO A 54 42.909 -4.630 8.024 1.00 0.00 H new ATOM 0 HD3 PRO A 54 44.225 -5.757 7.763 1.00 0.00 H new ATOM 81 N ARG A 55 39.918 -6.030 9.107 1.00 0.00 N ATOM 82 CA ARG A 55 38.578 -5.478 9.448 1.00 0.00 C ATOM 83 C ARG A 55 37.549 -6.117 8.520 1.00 0.00 C ATOM 84 O ARG A 55 36.597 -6.729 8.962 1.00 0.00 O ATOM 85 CB ARG A 55 38.579 -3.959 9.253 1.00 0.00 C ATOM 86 CG ARG A 55 37.927 -3.291 10.466 1.00 0.00 C ATOM 87 CD ARG A 55 38.840 -3.442 11.684 1.00 0.00 C ATOM 88 NE ARG A 55 38.293 -4.486 12.595 1.00 0.00 N ATOM 89 CZ ARG A 55 38.910 -4.767 13.712 1.00 0.00 C ATOM 90 NH1 ARG A 55 40.145 -4.383 13.889 1.00 0.00 N ATOM 91 NH2 ARG A 55 38.292 -5.429 14.652 1.00 0.00 N ATOM 0 H ARG A 55 40.235 -5.838 8.157 1.00 0.00 H new ATOM 0 HA ARG A 55 38.334 -5.696 10.488 1.00 0.00 H new ATOM 0 HB2 ARG A 55 39.600 -3.598 9.130 1.00 0.00 H new ATOM 0 HB3 ARG A 55 38.037 -3.697 8.344 1.00 0.00 H new ATOM 0 HG2 ARG A 55 37.748 -2.235 10.261 1.00 0.00 H new ATOM 0 HG3 ARG A 55 36.957 -3.745 10.667 1.00 0.00 H new ATOM 0 HD2 ARG A 55 39.846 -3.715 11.365 1.00 0.00 H new ATOM 0 HD3 ARG A 55 38.920 -2.491 12.211 1.00 0.00 H new ATOM 0 HE ARG A 55 37.437 -4.982 12.347 1.00 0.00 H new ATOM 0 HH11 ARG A 55 40.628 -3.864 13.156 1.00 0.00 H new ATOM 0 HH12 ARG A 55 40.627 -4.602 14.761 1.00 0.00 H new ATOM 0 HH21 ARG A 55 37.326 -5.728 14.515 1.00 0.00 H new ATOM 0 HH22 ARG A 55 38.775 -5.648 15.523 1.00 0.00 H new ATOM 105 N CYS A 56 37.746 -6.011 7.233 1.00 0.00 N ATOM 106 CA CYS A 56 36.794 -6.651 6.291 1.00 0.00 C ATOM 107 C CYS A 56 37.454 -7.915 5.736 1.00 0.00 C ATOM 108 O CYS A 56 38.192 -8.593 6.422 1.00 0.00 O ATOM 109 CB CYS A 56 36.446 -5.688 5.144 1.00 0.00 C ATOM 110 SG CYS A 56 37.872 -5.494 4.046 1.00 0.00 S ATOM 0 H CYS A 56 38.522 -5.511 6.799 1.00 0.00 H new ATOM 0 HA CYS A 56 35.869 -6.904 6.809 1.00 0.00 H new ATOM 0 HB2 CYS A 56 35.594 -6.071 4.583 1.00 0.00 H new ATOM 0 HB3 CYS A 56 36.153 -4.719 5.548 1.00 0.00 H new ATOM 115 N LYS A 57 37.210 -8.224 4.501 1.00 0.00 N ATOM 116 CA LYS A 57 37.820 -9.411 3.883 1.00 0.00 C ATOM 117 C LYS A 57 37.681 -9.295 2.370 1.00 0.00 C ATOM 118 O LYS A 57 37.650 -10.281 1.661 1.00 0.00 O ATOM 119 CB LYS A 57 37.132 -10.684 4.374 1.00 0.00 C ATOM 120 CG LYS A 57 38.017 -11.376 5.412 1.00 0.00 C ATOM 121 CD LYS A 57 37.282 -12.591 5.981 1.00 0.00 C ATOM 122 CE LYS A 57 38.298 -13.576 6.560 1.00 0.00 C ATOM 123 NZ LYS A 57 37.805 -14.085 7.870 1.00 0.00 N ATOM 0 H LYS A 57 36.599 -7.688 3.884 1.00 0.00 H new ATOM 0 HA LYS A 57 38.873 -9.466 4.160 1.00 0.00 H new ATOM 0 HB2 LYS A 57 36.163 -10.441 4.811 1.00 0.00 H new ATOM 0 HB3 LYS A 57 36.944 -11.355 3.536 1.00 0.00 H new ATOM 0 HG2 LYS A 57 38.956 -11.687 4.955 1.00 0.00 H new ATOM 0 HG3 LYS A 57 38.267 -10.681 6.213 1.00 0.00 H new ATOM 0 HD2 LYS A 57 36.582 -12.276 6.755 1.00 0.00 H new ATOM 0 HD3 LYS A 57 36.696 -13.074 5.199 1.00 0.00 H new ATOM 0 HE2 LYS A 57 38.451 -14.406 5.870 1.00 0.00 H new ATOM 0 HE3 LYS A 57 39.263 -13.086 6.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 38.496 -14.755 8.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 37.681 -13.289 8.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 36.894 -14.567 7.734 1.00 0.00 H new ATOM 137 N ARG A 58 37.576 -8.096 1.872 1.00 0.00 N ATOM 138 CA ARG A 58 37.414 -7.916 0.408 1.00 0.00 C ATOM 139 C ARG A 58 38.454 -6.933 -0.108 1.00 0.00 C ATOM 140 O ARG A 58 38.231 -6.239 -1.078 1.00 0.00 O ATOM 141 CB ARG A 58 36.023 -7.349 0.124 1.00 0.00 C ATOM 142 CG ARG A 58 35.332 -8.191 -0.948 1.00 0.00 C ATOM 143 CD ARG A 58 36.108 -8.085 -2.262 1.00 0.00 C ATOM 144 NE ARG A 58 35.161 -7.815 -3.380 1.00 0.00 N ATOM 145 CZ ARG A 58 34.006 -8.417 -3.416 1.00 0.00 C ATOM 146 NH1 ARG A 58 33.886 -9.626 -2.938 1.00 0.00 N ATOM 147 NH2 ARG A 58 32.971 -7.812 -3.930 1.00 0.00 N ATOM 0 H ARG A 58 37.596 -7.234 2.417 1.00 0.00 H new ATOM 0 HA ARG A 58 37.540 -8.878 -0.088 1.00 0.00 H new ATOM 0 HB2 ARG A 58 35.428 -7.346 1.037 1.00 0.00 H new ATOM 0 HB3 ARG A 58 36.103 -6.314 -0.208 1.00 0.00 H new ATOM 0 HG2 ARG A 58 35.278 -9.232 -0.629 1.00 0.00 H new ATOM 0 HG3 ARG A 58 34.307 -7.848 -1.090 1.00 0.00 H new ATOM 0 HD2 ARG A 58 36.847 -7.286 -2.197 1.00 0.00 H new ATOM 0 HD3 ARG A 58 36.654 -9.010 -2.449 1.00 0.00 H new ATOM 0 HE ARG A 58 35.417 -7.159 -4.118 1.00 0.00 H new ATOM 0 HH11 ARG A 58 34.696 -10.099 -2.537 1.00 0.00 H new ATOM 0 HH12 ARG A 58 32.982 -10.098 -2.966 1.00 0.00 H new ATOM 0 HH21 ARG A 58 33.066 -6.868 -4.304 1.00 0.00 H new ATOM 0 HH22 ARG A 58 32.067 -8.283 -3.958 1.00 0.00 H new ATOM 161 N GLY A 59 39.588 -6.845 0.523 1.00 0.00 N ATOM 162 CA GLY A 59 40.596 -5.876 0.020 1.00 0.00 C ATOM 163 C GLY A 59 41.982 -6.250 0.520 1.00 0.00 C ATOM 164 O GLY A 59 42.358 -7.399 0.541 1.00 0.00 O ATOM 0 H GLY A 59 39.857 -7.387 1.344 1.00 0.00 H new ATOM 0 HA2 GLY A 59 40.586 -5.863 -1.070 1.00 0.00 H new ATOM 0 HA3 GLY A 59 40.341 -4.870 0.353 1.00 0.00 H new ATOM 168 N LYS A 60 42.733 -5.269 0.914 1.00 0.00 N ATOM 169 CA LYS A 60 44.110 -5.492 1.430 1.00 0.00 C ATOM 170 C LYS A 60 44.490 -4.237 2.199 1.00 0.00 C ATOM 171 O LYS A 60 45.175 -3.374 1.688 1.00 0.00 O ATOM 172 CB LYS A 60 45.072 -5.694 0.256 1.00 0.00 C ATOM 173 CG LYS A 60 45.945 -6.923 0.512 1.00 0.00 C ATOM 174 CD LYS A 60 46.967 -7.063 -0.617 1.00 0.00 C ATOM 175 CE LYS A 60 46.260 -7.527 -1.891 1.00 0.00 C ATOM 176 NZ LYS A 60 46.687 -6.673 -3.035 1.00 0.00 N ATOM 0 H LYS A 60 42.443 -4.291 0.900 1.00 0.00 H new ATOM 0 HA LYS A 60 44.160 -6.375 2.066 1.00 0.00 H new ATOM 0 HB2 LYS A 60 44.510 -5.821 -0.669 1.00 0.00 H new ATOM 0 HB3 LYS A 60 45.698 -4.811 0.130 1.00 0.00 H new ATOM 0 HG2 LYS A 60 46.456 -6.827 1.470 1.00 0.00 H new ATOM 0 HG3 LYS A 60 45.325 -7.818 0.570 1.00 0.00 H new ATOM 0 HD2 LYS A 60 47.465 -6.109 -0.792 1.00 0.00 H new ATOM 0 HD3 LYS A 60 47.739 -7.779 -0.336 1.00 0.00 H new ATOM 0 HE2 LYS A 60 46.500 -8.571 -2.093 1.00 0.00 H new ATOM 0 HE3 LYS A 60 45.179 -7.467 -1.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 46.206 -6.988 -3.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 46.437 -5.682 -2.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 47.716 -6.752 -3.162 1.00 0.00 H new ATOM 190 N HIS A 61 44.020 -4.091 3.408 1.00 0.00 N ATOM 191 CA HIS A 61 44.344 -2.840 4.143 1.00 0.00 C ATOM 192 C HIS A 61 43.885 -2.889 5.588 1.00 0.00 C ATOM 193 O HIS A 61 43.492 -3.900 6.106 1.00 0.00 O ATOM 194 CB HIS A 61 43.621 -1.689 3.497 1.00 0.00 C ATOM 195 CG HIS A 61 42.214 -2.136 3.194 1.00 0.00 C ATOM 196 ND1 HIS A 61 41.795 -2.494 1.917 1.00 0.00 N ATOM 197 CD2 HIS A 61 41.121 -2.313 4.005 1.00 0.00 C ATOM 198 CE1 HIS A 61 40.500 -2.863 2.003 1.00 0.00 C ATOM 199 NE2 HIS A 61 40.046 -2.759 3.255 1.00 0.00 N ATOM 0 H HIS A 61 43.440 -4.766 3.907 1.00 0.00 H new ATOM 0 HA HIS A 61 45.427 -2.722 4.112 1.00 0.00 H new ATOM 0 HB2 HIS A 61 43.612 -0.824 4.160 1.00 0.00 H new ATOM 0 HB3 HIS A 61 44.130 -1.384 2.582 1.00 0.00 H new ATOM 0 HD1 HIS A 61 42.363 -2.480 1.070 1.00 0.00 H new ATOM 0 HD2 HIS A 61 41.102 -2.131 5.069 1.00 0.00 H new ATOM 0 HE1 HIS A 61 39.906 -3.200 1.166 1.00 0.00 H new ATOM 207 N TRP A 62 44.010 -1.785 6.259 1.00 0.00 N ATOM 208 CA TRP A 62 43.668 -1.739 7.696 1.00 0.00 C ATOM 209 C TRP A 62 42.414 -0.893 7.941 1.00 0.00 C ATOM 210 O TRP A 62 41.921 -0.214 7.063 1.00 0.00 O ATOM 211 CB TRP A 62 44.869 -1.153 8.449 1.00 0.00 C ATOM 212 CG TRP A 62 45.979 -0.819 7.489 1.00 0.00 C ATOM 213 CD1 TRP A 62 46.550 0.393 7.360 1.00 0.00 C ATOM 214 CD2 TRP A 62 46.633 -1.683 6.508 1.00 0.00 C ATOM 215 NE1 TRP A 62 47.528 0.330 6.382 1.00 0.00 N ATOM 216 CE2 TRP A 62 47.611 -0.929 5.823 1.00 0.00 C ATOM 217 CE3 TRP A 62 46.472 -3.034 6.152 1.00 0.00 C ATOM 218 CZ2 TRP A 62 48.403 -1.496 4.821 1.00 0.00 C ATOM 219 CZ3 TRP A 62 47.257 -3.606 5.145 1.00 0.00 C ATOM 220 CH2 TRP A 62 48.222 -2.840 4.477 1.00 0.00 C ATOM 0 H TRP A 62 44.339 -0.903 5.866 1.00 0.00 H new ATOM 0 HA TRP A 62 43.450 -2.745 8.054 1.00 0.00 H new ATOM 0 HB2 TRP A 62 44.565 -0.256 8.989 1.00 0.00 H new ATOM 0 HB3 TRP A 62 45.225 -1.868 9.191 1.00 0.00 H new ATOM 0 HD1 TRP A 62 46.287 1.273 7.928 1.00 0.00 H new ATOM 0 HE1 TRP A 62 48.115 1.118 6.108 1.00 0.00 H new ATOM 0 HE3 TRP A 62 45.734 -3.636 6.661 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 49.149 -0.901 4.316 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 47.119 -4.644 4.881 1.00 0.00 H new ATOM 0 HH2 TRP A 62 48.824 -3.286 3.699 1.00 0.00 H new ATOM 231 N ALA A 63 41.889 -0.956 9.138 1.00 0.00 N ATOM 232 CA ALA A 63 40.653 -0.190 9.478 1.00 0.00 C ATOM 233 C ALA A 63 40.781 1.274 9.047 1.00 0.00 C ATOM 234 O ALA A 63 40.074 1.727 8.171 1.00 0.00 O ATOM 235 CB ALA A 63 40.426 -0.251 10.989 1.00 0.00 C ATOM 0 H ALA A 63 42.269 -1.513 9.903 1.00 0.00 H new ATOM 0 HA ALA A 63 39.810 -0.635 8.949 1.00 0.00 H new ATOM 0 HB1 ALA A 63 39.525 0.306 11.244 1.00 0.00 H new ATOM 0 HB2 ALA A 63 40.310 -1.290 11.298 1.00 0.00 H new ATOM 0 HB3 ALA A 63 41.281 0.187 11.503 1.00 0.00 H new ATOM 241 N ASN A 64 41.659 2.020 9.669 1.00 0.00 N ATOM 242 CA ASN A 64 41.814 3.460 9.301 1.00 0.00 C ATOM 243 C ASN A 64 41.712 3.611 7.784 1.00 0.00 C ATOM 244 O ASN A 64 41.106 4.534 7.279 1.00 0.00 O ATOM 245 CB ASN A 64 43.176 3.970 9.778 1.00 0.00 C ATOM 246 CG ASN A 64 43.358 5.425 9.342 1.00 0.00 C ATOM 247 OD1 ASN A 64 42.611 6.293 9.751 1.00 0.00 O ATOM 248 ND2 ASN A 64 44.327 5.732 8.523 1.00 0.00 N ATOM 0 H ASN A 64 42.274 1.695 10.415 1.00 0.00 H new ATOM 0 HA ASN A 64 41.026 4.043 9.778 1.00 0.00 H new ATOM 0 HB2 ASN A 64 43.245 3.893 10.863 1.00 0.00 H new ATOM 0 HB3 ASN A 64 43.973 3.353 9.363 1.00 0.00 H new ATOM 0 HD21 ASN A 64 44.457 6.699 8.227 1.00 0.00 H new ATOM 0 HD22 ASN A 64 44.954 5.005 8.179 1.00 0.00 H new ATOM 255 N GLU A 65 42.290 2.698 7.057 1.00 0.00 N ATOM 256 CA GLU A 65 42.220 2.768 5.573 1.00 0.00 C ATOM 257 C GLU A 65 41.457 1.543 5.064 1.00 0.00 C ATOM 258 O GLU A 65 41.979 0.747 4.308 1.00 0.00 O ATOM 259 CB GLU A 65 43.635 2.766 4.996 1.00 0.00 C ATOM 260 CG GLU A 65 43.568 2.953 3.480 1.00 0.00 C ATOM 261 CD GLU A 65 44.431 4.149 3.074 1.00 0.00 C ATOM 262 OE1 GLU A 65 43.927 5.258 3.114 1.00 0.00 O ATOM 263 OE2 GLU A 65 45.581 3.933 2.728 1.00 0.00 O ATOM 0 H GLU A 65 42.810 1.903 7.429 1.00 0.00 H new ATOM 0 HA GLU A 65 41.710 3.680 5.264 1.00 0.00 H new ATOM 0 HB2 GLU A 65 44.224 3.565 5.446 1.00 0.00 H new ATOM 0 HB3 GLU A 65 44.136 1.828 5.236 1.00 0.00 H new ATOM 0 HG2 GLU A 65 43.917 2.052 2.976 1.00 0.00 H new ATOM 0 HG3 GLU A 65 42.536 3.113 3.168 1.00 0.00 H new ATOM 270 N CYS A 66 40.233 1.373 5.487 1.00 0.00 N ATOM 271 CA CYS A 66 39.455 0.183 5.041 1.00 0.00 C ATOM 272 C CYS A 66 38.075 0.600 4.528 1.00 0.00 C ATOM 273 O CYS A 66 37.516 1.601 4.931 1.00 0.00 O ATOM 274 CB CYS A 66 39.287 -0.780 6.226 1.00 0.00 C ATOM 275 SG CYS A 66 38.016 -2.023 5.849 1.00 0.00 S ATOM 0 H CYS A 66 39.741 2.004 6.119 1.00 0.00 H new ATOM 0 HA CYS A 66 39.994 -0.307 4.230 1.00 0.00 H new ATOM 0 HB2 CYS A 66 40.235 -1.273 6.441 1.00 0.00 H new ATOM 0 HB3 CYS A 66 39.007 -0.223 7.120 1.00 0.00 H new ATOM 280 N LYS A 67 37.521 -0.196 3.657 1.00 0.00 N ATOM 281 CA LYS A 67 36.167 0.089 3.111 1.00 0.00 C ATOM 282 C LYS A 67 35.502 -1.239 2.786 1.00 0.00 C ATOM 283 O LYS A 67 36.160 -2.223 2.509 1.00 0.00 O ATOM 284 CB LYS A 67 36.270 0.950 1.848 1.00 0.00 C ATOM 285 CG LYS A 67 34.955 1.703 1.630 1.00 0.00 C ATOM 286 CD LYS A 67 35.096 2.640 0.428 1.00 0.00 C ATOM 287 CE LYS A 67 33.795 3.419 0.229 1.00 0.00 C ATOM 288 NZ LYS A 67 34.099 4.734 -0.403 1.00 0.00 N ATOM 0 H LYS A 67 37.957 -1.045 3.296 1.00 0.00 H new ATOM 0 HA LYS A 67 35.577 0.639 3.844 1.00 0.00 H new ATOM 0 HB2 LYS A 67 37.094 1.657 1.944 1.00 0.00 H new ATOM 0 HB3 LYS A 67 36.488 0.322 0.984 1.00 0.00 H new ATOM 0 HG2 LYS A 67 34.143 0.996 1.460 1.00 0.00 H new ATOM 0 HG3 LYS A 67 34.699 2.275 2.522 1.00 0.00 H new ATOM 0 HD2 LYS A 67 35.924 3.330 0.588 1.00 0.00 H new ATOM 0 HD3 LYS A 67 35.328 2.065 -0.469 1.00 0.00 H new ATOM 0 HE2 LYS A 67 33.110 2.850 -0.400 1.00 0.00 H new ATOM 0 HE3 LYS A 67 33.298 3.570 1.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 33.216 5.266 -0.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 34.738 5.276 0.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 34.556 4.579 -1.324 1.00 0.00 H new ATOM 302 N SER A 68 34.207 -1.292 2.856 1.00 0.00 N ATOM 303 CA SER A 68 33.520 -2.574 2.595 1.00 0.00 C ATOM 304 C SER A 68 32.012 -2.347 2.603 1.00 0.00 C ATOM 305 O SER A 68 31.298 -2.857 3.445 1.00 0.00 O ATOM 306 CB SER A 68 33.905 -3.515 3.720 1.00 0.00 C ATOM 307 OG SER A 68 34.534 -4.670 3.179 1.00 0.00 O ATOM 0 H SER A 68 33.598 -0.505 3.082 1.00 0.00 H new ATOM 0 HA SER A 68 33.803 -2.989 1.627 1.00 0.00 H new ATOM 0 HB2 SER A 68 34.579 -3.012 4.414 1.00 0.00 H new ATOM 0 HB3 SER A 68 33.020 -3.802 4.287 1.00 0.00 H new ATOM 0 HG SER A 68 35.344 -4.405 2.696 1.00 0.00 H new ATOM 313 N LYS A 69 31.524 -1.571 1.682 1.00 0.00 N ATOM 314 CA LYS A 69 30.066 -1.290 1.643 1.00 0.00 C ATOM 315 C LYS A 69 29.287 -2.565 1.315 1.00 0.00 C ATOM 316 O LYS A 69 29.143 -2.940 0.168 1.00 0.00 O ATOM 317 CB LYS A 69 29.787 -0.229 0.580 1.00 0.00 C ATOM 318 CG LYS A 69 30.012 1.158 1.183 1.00 0.00 C ATOM 319 CD LYS A 69 29.943 2.215 0.080 1.00 0.00 C ATOM 320 CE LYS A 69 29.249 3.468 0.619 1.00 0.00 C ATOM 321 NZ LYS A 69 28.909 4.376 -0.513 1.00 0.00 N ATOM 0 H LYS A 69 32.073 -1.117 0.952 1.00 0.00 H new ATOM 0 HA LYS A 69 29.746 -0.927 2.620 1.00 0.00 H new ATOM 0 HB2 LYS A 69 30.442 -0.376 -0.279 1.00 0.00 H new ATOM 0 HB3 LYS A 69 28.763 -0.320 0.218 1.00 0.00 H new ATOM 0 HG2 LYS A 69 29.258 1.362 1.943 1.00 0.00 H new ATOM 0 HG3 LYS A 69 30.982 1.197 1.678 1.00 0.00 H new ATOM 0 HD2 LYS A 69 30.947 2.462 -0.265 1.00 0.00 H new ATOM 0 HD3 LYS A 69 29.397 1.825 -0.779 1.00 0.00 H new ATOM 0 HE2 LYS A 69 28.345 3.191 1.161 1.00 0.00 H new ATOM 0 HE3 LYS A 69 29.900 3.981 1.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 28.437 5.227 -0.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 29.780 4.650 -1.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 28.272 3.885 -1.173 1.00 0.00 H new ATOM 335 N THR A 70 28.756 -3.215 2.313 1.00 0.00 N ATOM 336 CA THR A 70 27.955 -4.442 2.059 1.00 0.00 C ATOM 337 C THR A 70 26.533 -4.184 2.571 1.00 0.00 C ATOM 338 O THR A 70 25.569 -4.291 1.839 1.00 0.00 O ATOM 339 CB THR A 70 28.592 -5.664 2.775 1.00 0.00 C ATOM 340 OG1 THR A 70 29.297 -6.440 1.816 1.00 0.00 O ATOM 341 CG2 THR A 70 27.508 -6.542 3.425 1.00 0.00 C ATOM 0 H THR A 70 28.843 -2.948 3.294 1.00 0.00 H new ATOM 0 HA THR A 70 27.931 -4.670 0.993 1.00 0.00 H new ATOM 0 HB THR A 70 29.266 -5.305 3.553 1.00 0.00 H new ATOM 0 HG1 THR A 70 29.834 -7.119 2.275 1.00 0.00 H new ATOM 0 HG21 THR A 70 27.977 -7.392 3.921 1.00 0.00 H new ATOM 0 HG22 THR A 70 26.955 -5.954 4.158 1.00 0.00 H new ATOM 0 HG23 THR A 70 26.823 -6.902 2.657 1.00 0.00 H new ATOM 349 N ASP A 71 26.397 -3.845 3.824 1.00 0.00 N ATOM 350 CA ASP A 71 25.036 -3.583 4.376 1.00 0.00 C ATOM 351 C ASP A 71 24.946 -2.141 4.887 1.00 0.00 C ATOM 352 O ASP A 71 24.555 -1.243 4.166 1.00 0.00 O ATOM 353 CB ASP A 71 24.755 -4.554 5.525 1.00 0.00 C ATOM 354 CG ASP A 71 23.701 -5.572 5.085 1.00 0.00 C ATOM 355 OD1 ASP A 71 22.752 -5.169 4.433 1.00 0.00 O ATOM 356 OD2 ASP A 71 23.860 -6.738 5.409 1.00 0.00 O ATOM 0 H ASP A 71 27.165 -3.738 4.487 1.00 0.00 H new ATOM 0 HA ASP A 71 24.297 -3.727 3.588 1.00 0.00 H new ATOM 0 HB2 ASP A 71 25.672 -5.066 5.815 1.00 0.00 H new ATOM 0 HB3 ASP A 71 24.405 -4.007 6.400 1.00 0.00 H new ATOM 361 N ASN A 72 25.293 -1.909 6.125 1.00 0.00 N ATOM 362 CA ASN A 72 25.213 -0.523 6.675 1.00 0.00 C ATOM 363 C ASN A 72 26.549 -0.151 7.335 1.00 0.00 C ATOM 364 O ASN A 72 26.757 0.977 7.736 1.00 0.00 O ATOM 365 CB ASN A 72 24.059 -0.460 7.698 1.00 0.00 C ATOM 366 CG ASN A 72 24.413 0.454 8.876 1.00 0.00 C ATOM 367 OD1 ASN A 72 24.647 -0.011 9.974 1.00 0.00 O ATOM 368 ND2 ASN A 72 24.460 1.740 8.691 1.00 0.00 N ATOM 0 H ASN A 72 25.628 -2.617 6.778 1.00 0.00 H new ATOM 0 HA ASN A 72 25.019 0.190 5.874 1.00 0.00 H new ATOM 0 HB2 ASN A 72 23.156 -0.095 7.209 1.00 0.00 H new ATOM 0 HB3 ASN A 72 23.840 -1.463 8.065 1.00 0.00 H new ATOM 0 HD21 ASN A 72 24.693 2.359 9.468 1.00 0.00 H new ATOM 0 HD22 ASN A 72 24.264 2.130 7.769 1.00 0.00 H new ATOM 375 N GLN A 73 27.448 -1.087 7.460 1.00 0.00 N ATOM 376 CA GLN A 73 28.749 -0.787 8.098 1.00 0.00 C ATOM 377 C GLN A 73 29.877 -1.039 7.095 1.00 0.00 C ATOM 378 O GLN A 73 29.679 -0.989 5.898 1.00 0.00 O ATOM 379 CB GLN A 73 28.917 -1.715 9.294 1.00 0.00 C ATOM 380 CG GLN A 73 27.740 -1.531 10.255 1.00 0.00 C ATOM 381 CD GLN A 73 27.882 -0.198 10.993 1.00 0.00 C ATOM 382 OE1 GLN A 73 27.931 0.848 10.378 1.00 0.00 O ATOM 383 NE2 GLN A 73 27.949 -0.193 12.296 1.00 0.00 N ATOM 0 H GLN A 73 27.332 -2.050 7.144 1.00 0.00 H new ATOM 0 HA GLN A 73 28.783 0.254 8.419 1.00 0.00 H new ATOM 0 HB2 GLN A 73 28.968 -2.751 8.959 1.00 0.00 H new ATOM 0 HB3 GLN A 73 29.855 -1.499 9.806 1.00 0.00 H new ATOM 0 HG2 GLN A 73 26.800 -1.554 9.703 1.00 0.00 H new ATOM 0 HG3 GLN A 73 27.710 -2.353 10.971 1.00 0.00 H new ATOM 0 HE21 GLN A 73 27.908 -1.072 12.812 1.00 0.00 H new ATOM 0 HE22 GLN A 73 28.043 0.690 12.798 1.00 0.00 H new ATOM 392 N GLY A 74 31.058 -1.313 7.573 1.00 0.00 N ATOM 393 CA GLY A 74 32.194 -1.571 6.647 1.00 0.00 C ATOM 394 C GLY A 74 32.738 -2.979 6.890 1.00 0.00 C ATOM 395 O GLY A 74 33.665 -3.416 6.242 1.00 0.00 O ATOM 0 H GLY A 74 31.286 -1.369 8.566 1.00 0.00 H new ATOM 0 HA2 GLY A 74 31.865 -1.470 5.613 1.00 0.00 H new ATOM 0 HA3 GLY A 74 32.981 -0.833 6.804 1.00 0.00 H new ATOM 399 N ASN A 75 32.180 -3.691 7.826 1.00 0.00 N ATOM 400 CA ASN A 75 32.679 -5.060 8.102 1.00 0.00 C ATOM 401 C ASN A 75 31.583 -6.148 7.979 1.00 0.00 C ATOM 402 O ASN A 75 31.727 -7.188 8.591 1.00 0.00 O ATOM 403 CB ASN A 75 33.182 -5.077 9.526 1.00 0.00 C ATOM 404 CG ASN A 75 34.326 -4.075 9.683 1.00 0.00 C ATOM 405 OD1 ASN A 75 35.314 -4.149 8.981 1.00 0.00 O ATOM 406 ND2 ASN A 75 34.231 -3.133 10.581 1.00 0.00 N ATOM 0 H ASN A 75 31.402 -3.383 8.410 1.00 0.00 H new ATOM 0 HA ASN A 75 33.451 -5.288 7.367 1.00 0.00 H new ATOM 0 HB2 ASN A 75 32.371 -4.828 10.211 1.00 0.00 H new ATOM 0 HB3 ASN A 75 33.524 -6.078 9.789 1.00 0.00 H new ATOM 0 HD21 ASN A 75 34.987 -2.458 10.694 1.00 0.00 H new ATOM 0 HD22 ASN A 75 33.401 -3.072 11.170 1.00 0.00 H new ATOM 413 N PRO A 76 30.537 -5.936 7.204 1.00 0.00 N ATOM 414 CA PRO A 76 29.492 -6.936 7.040 1.00 0.00 C ATOM 415 C PRO A 76 29.892 -7.686 5.802 1.00 0.00 C ATOM 416 O PRO A 76 29.273 -7.572 4.783 1.00 0.00 O ATOM 417 CB PRO A 76 28.242 -6.118 6.762 1.00 0.00 C ATOM 418 CG PRO A 76 28.747 -4.786 6.157 1.00 0.00 C ATOM 419 CD PRO A 76 30.269 -4.733 6.408 1.00 0.00 C ATOM 0 HA PRO A 76 29.341 -7.616 7.878 1.00 0.00 H new ATOM 0 HB2 PRO A 76 27.579 -6.637 6.070 1.00 0.00 H new ATOM 0 HB3 PRO A 76 27.675 -5.944 7.677 1.00 0.00 H new ATOM 0 HG2 PRO A 76 28.529 -4.738 5.090 1.00 0.00 H new ATOM 0 HG3 PRO A 76 28.248 -3.936 6.623 1.00 0.00 H new ATOM 0 HD2 PRO A 76 30.829 -4.740 5.473 1.00 0.00 H new ATOM 0 HD3 PRO A 76 30.554 -3.828 6.944 1.00 0.00 H new ATOM 427 N ILE A 77 30.973 -8.383 5.833 1.00 0.00 N ATOM 428 CA ILE A 77 31.397 -9.031 4.580 1.00 0.00 C ATOM 429 C ILE A 77 31.233 -10.557 4.666 1.00 0.00 C ATOM 430 O ILE A 77 32.204 -11.263 4.850 1.00 0.00 O ATOM 431 CB ILE A 77 32.868 -8.700 4.301 1.00 0.00 C ATOM 432 CG1 ILE A 77 33.288 -7.446 5.081 1.00 0.00 C ATOM 433 CG2 ILE A 77 33.058 -8.453 2.804 1.00 0.00 C ATOM 434 CD1 ILE A 77 32.561 -6.214 4.531 1.00 0.00 C ATOM 0 H ILE A 77 31.570 -8.532 6.646 1.00 0.00 H new ATOM 0 HA ILE A 77 30.768 -8.656 3.773 1.00 0.00 H new ATOM 0 HB ILE A 77 33.486 -9.539 4.619 1.00 0.00 H new ATOM 0 HG12 ILE A 77 33.057 -7.572 6.139 1.00 0.00 H new ATOM 0 HG13 ILE A 77 34.366 -7.305 5.005 1.00 0.00 H new ATOM 0 HG21 ILE A 77 34.103 -8.218 2.604 1.00 0.00 H new ATOM 0 HG22 ILE A 77 32.775 -9.347 2.249 1.00 0.00 H new ATOM 0 HG23 ILE A 77 32.432 -7.618 2.491 1.00 0.00 H new ATOM 0 HD11 ILE A 77 32.867 -5.331 5.092 1.00 0.00 H new ATOM 0 HD12 ILE A 77 32.814 -6.082 3.479 1.00 0.00 H new ATOM 0 HD13 ILE A 77 31.484 -6.352 4.630 1.00 0.00 H new ATOM 446 N PRO A 78 30.018 -11.030 4.523 1.00 0.00 N ATOM 447 CA PRO A 78 29.726 -12.475 4.579 1.00 0.00 C ATOM 448 C PRO A 78 30.112 -13.155 3.257 1.00 0.00 C ATOM 449 O PRO A 78 29.959 -12.578 2.198 1.00 0.00 O ATOM 450 CB PRO A 78 28.210 -12.528 4.779 1.00 0.00 C ATOM 451 CG PRO A 78 27.659 -11.183 4.255 1.00 0.00 C ATOM 452 CD PRO A 78 28.829 -10.183 4.303 1.00 0.00 C ATOM 0 HA PRO A 78 30.280 -12.989 5.365 1.00 0.00 H new ATOM 0 HB2 PRO A 78 27.775 -13.366 4.234 1.00 0.00 H new ATOM 0 HB3 PRO A 78 27.961 -12.668 5.831 1.00 0.00 H new ATOM 0 HG2 PRO A 78 27.280 -11.289 3.238 1.00 0.00 H new ATOM 0 HG3 PRO A 78 26.828 -10.838 4.870 1.00 0.00 H new ATOM 0 HD2 PRO A 78 28.909 -9.618 3.374 1.00 0.00 H new ATOM 0 HD3 PRO A 78 28.701 -9.458 5.107 1.00 0.00 H new ATOM 460 N PRO A 79 30.586 -14.371 3.361 1.00 0.00 N ATOM 461 CA PRO A 79 30.984 -15.168 2.188 1.00 0.00 C ATOM 462 C PRO A 79 29.743 -15.740 1.496 1.00 0.00 C ATOM 463 O PRO A 79 29.779 -16.107 0.338 1.00 0.00 O ATOM 464 CB PRO A 79 31.843 -16.285 2.787 1.00 0.00 C ATOM 465 CG PRO A 79 31.432 -16.400 4.274 1.00 0.00 C ATOM 466 CD PRO A 79 30.771 -15.061 4.654 1.00 0.00 C ATOM 0 HA PRO A 79 31.517 -14.591 1.432 1.00 0.00 H new ATOM 0 HB2 PRO A 79 31.676 -17.227 2.264 1.00 0.00 H new ATOM 0 HB3 PRO A 79 32.904 -16.052 2.694 1.00 0.00 H new ATOM 0 HG2 PRO A 79 30.740 -17.229 4.421 1.00 0.00 H new ATOM 0 HG3 PRO A 79 32.301 -16.595 4.902 1.00 0.00 H new ATOM 0 HD2 PRO A 79 29.820 -15.216 5.163 1.00 0.00 H new ATOM 0 HD3 PRO A 79 31.402 -14.482 5.328 1.00 0.00 H new ATOM 474 N HIS A 80 28.645 -15.819 2.199 1.00 0.00 N ATOM 475 CA HIS A 80 27.401 -16.365 1.587 1.00 0.00 C ATOM 476 C HIS A 80 27.673 -17.769 1.043 1.00 0.00 C ATOM 477 O HIS A 80 26.802 -18.302 0.375 1.00 0.00 O ATOM 478 CB HIS A 80 26.949 -15.454 0.444 1.00 0.00 C ATOM 479 CG HIS A 80 25.489 -15.133 0.607 1.00 0.00 C ATOM 480 ND1 HIS A 80 24.865 -14.130 -0.118 1.00 0.00 N ATOM 481 CD2 HIS A 80 24.516 -15.676 1.410 1.00 0.00 C ATOM 482 CE1 HIS A 80 23.574 -14.099 0.260 1.00 0.00 C ATOM 483 NE2 HIS A 80 23.308 -15.021 1.189 1.00 0.00 N ATOM 484 OXT HIS A 80 28.746 -18.287 1.306 1.00 0.00 O ATOM 0 H HIS A 80 28.557 -15.528 3.173 1.00 0.00 H new ATOM 0 HA HIS A 80 26.617 -16.413 2.343 1.00 0.00 H new ATOM 0 HB2 HIS A 80 27.536 -14.536 0.442 1.00 0.00 H new ATOM 0 HB3 HIS A 80 27.120 -15.943 -0.515 1.00 0.00 H new ATOM 0 HD2 HIS A 80 24.665 -16.488 2.107 1.00 0.00 H new ATOM 0 HE1 HIS A 80 22.842 -13.412 -0.139 1.00 0.00 H new ATOM 0 HE2 HIS A 80 22.412 -15.206 1.640 1.00 0.00 H new TER 492 HIS A 80 HETATM 493 ZN ZN A 81 39.116 -3.702 4.746 1.00 0.00 ZN