USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 418 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 37 GLN : amide:sc= -3.27! C(o=-7.4!,f=-8.2!) USER MOD Set 1.2: A 51 THR OG1 : rot 57:sc= -4.14! USER MOD Single : A 1 GLU N :NH3+ -174:sc= 0.0509 (180deg=-0.322) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= -2.21 USER MOD Single : A 9 TYR OH : rot 180:sc= -1.54 USER MOD Single : A 10 LYS NZ :NH3+ 163:sc= -0.0479 (180deg=-0.488) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 143:sc= -0.432 (180deg=-0.945) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= -0.471 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 16:sc= -0.472 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 96:sc= 0.713 USER MOD Single : A 34 SER OG : rot -2:sc= 0.214! USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 177:sc= -0.592! (180deg=-0.652!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.0157 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot -170:sc= -0.107 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -1.807 -29.197 10.885 1.00 0.00 N ATOM 2 CA GLU A 1 -0.654 -29.198 9.942 1.00 0.00 C ATOM 3 C GLU A 1 0.117 -27.889 10.080 1.00 0.00 C ATOM 4 O GLU A 1 -0.236 -27.032 10.891 1.00 0.00 O ATOM 5 CB GLU A 1 -1.170 -29.354 8.510 1.00 0.00 C ATOM 6 CG GLU A 1 -1.503 -30.824 8.246 1.00 0.00 C ATOM 7 CD GLU A 1 -2.793 -31.202 8.966 1.00 0.00 C ATOM 8 OE1 GLU A 1 -2.782 -31.224 10.185 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.771 -31.466 8.286 1.00 0.00 O ATOM 0 H1 GLU A 1 -2.272 -30.127 10.865 1.00 0.00 H new ATOM 0 H2 GLU A 1 -1.468 -29.000 11.848 1.00 0.00 H new ATOM 0 H3 GLU A 1 -2.487 -28.463 10.601 1.00 0.00 H new ATOM 0 HA GLU A 1 0.011 -30.029 10.175 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -2.056 -28.737 8.362 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -0.418 -29.007 7.801 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -1.611 -30.995 7.175 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -0.686 -31.458 8.589 1.00 0.00 H new ATOM 18 N VAL A 2 1.173 -27.742 9.286 1.00 0.00 N ATOM 19 CA VAL A 2 1.991 -26.534 9.330 1.00 0.00 C ATOM 20 C VAL A 2 1.230 -25.344 8.752 1.00 0.00 C ATOM 21 O VAL A 2 1.773 -24.577 7.958 1.00 0.00 O ATOM 22 CB VAL A 2 3.281 -26.747 8.538 1.00 0.00 C ATOM 23 CG1 VAL A 2 4.207 -27.694 9.305 1.00 0.00 C ATOM 24 CG2 VAL A 2 2.942 -27.355 7.174 1.00 0.00 C ATOM 0 H VAL A 2 1.481 -28.439 8.608 1.00 0.00 H new ATOM 0 HA VAL A 2 2.233 -26.324 10.372 1.00 0.00 H new ATOM 0 HB VAL A 2 3.784 -25.790 8.398 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.126 -27.844 8.737 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.447 -27.261 10.276 1.00 0.00 H new ATOM 0 HG13 VAL A 2 3.709 -28.653 9.448 1.00 0.00 H new ATOM 0 HG21 VAL A 2 3.859 -27.508 6.606 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.439 -28.312 7.317 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.286 -26.678 6.627 1.00 0.00 H new ATOM 34 N ILE A 3 -0.024 -25.192 9.162 1.00 0.00 N ATOM 35 CA ILE A 3 -0.843 -24.084 8.680 1.00 0.00 C ATOM 36 C ILE A 3 -0.922 -24.093 7.154 1.00 0.00 C ATOM 37 O ILE A 3 0.084 -24.291 6.472 1.00 0.00 O ATOM 38 CB ILE A 3 -0.242 -22.762 9.159 1.00 0.00 C ATOM 39 CG1 ILE A 3 0.084 -22.865 10.651 1.00 0.00 C ATOM 40 CG2 ILE A 3 -1.240 -21.625 8.936 1.00 0.00 C ATOM 41 CD1 ILE A 3 0.826 -21.605 11.100 1.00 0.00 C ATOM 0 H ILE A 3 -0.493 -25.814 9.820 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.852 -24.195 9.077 1.00 0.00 H new ATOM 0 HB ILE A 3 0.668 -22.556 8.595 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.834 -22.984 11.227 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.696 -23.747 10.840 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.805 -20.686 9.280 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.474 -21.549 7.874 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.153 -21.828 9.495 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.058 -21.679 12.162 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.751 -21.506 10.533 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.198 -20.731 10.925 1.00 0.00 H new ATOM 53 N LYS A 4 -2.123 -23.878 6.625 1.00 0.00 N ATOM 54 CA LYS A 4 -2.325 -23.863 5.178 1.00 0.00 C ATOM 55 C LYS A 4 -2.998 -22.564 4.741 1.00 0.00 C ATOM 56 O LYS A 4 -3.936 -22.094 5.385 1.00 0.00 O ATOM 57 CB LYS A 4 -3.189 -25.056 4.759 1.00 0.00 C ATOM 58 CG LYS A 4 -3.639 -24.881 3.307 1.00 0.00 C ATOM 59 CD LYS A 4 -4.999 -24.180 3.270 1.00 0.00 C ATOM 60 CE LYS A 4 -6.107 -25.218 3.085 1.00 0.00 C ATOM 61 NZ LYS A 4 -7.426 -24.528 3.039 1.00 0.00 N ATOM 0 H LYS A 4 -2.968 -23.712 7.172 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.351 -23.932 4.694 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.624 -25.982 4.866 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.058 -25.136 5.412 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.902 -24.296 2.756 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.706 -25.852 2.817 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.158 -23.624 4.194 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.025 -23.457 2.455 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.945 -25.779 2.165 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.088 -25.937 3.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.182 -25.231 2.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.579 -24.011 3.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.440 -23.859 2.243 1.00 0.00 H new ATOM 75 N LYS A 5 -2.508 -21.986 3.648 1.00 0.00 N ATOM 76 CA LYS A 5 -3.068 -20.738 3.139 1.00 0.00 C ATOM 77 C LYS A 5 -3.044 -20.718 1.614 1.00 0.00 C ATOM 78 O LYS A 5 -1.980 -20.798 1.000 1.00 0.00 O ATOM 79 CB LYS A 5 -2.271 -19.553 3.699 1.00 0.00 C ATOM 80 CG LYS A 5 -2.176 -18.415 2.671 1.00 0.00 C ATOM 81 CD LYS A 5 -3.581 -17.941 2.288 1.00 0.00 C ATOM 82 CE LYS A 5 -3.976 -16.758 3.174 1.00 0.00 C ATOM 83 NZ LYS A 5 -5.458 -16.598 3.161 1.00 0.00 N ATOM 0 H LYS A 5 -1.731 -22.358 3.102 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.106 -20.660 3.462 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.748 -19.187 4.608 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.269 -19.882 3.975 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -1.603 -17.585 3.086 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.644 -18.758 1.784 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.605 -17.648 1.238 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.297 -18.754 2.408 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.626 -16.921 4.193 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.498 -15.846 2.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.726 -15.794 3.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.780 -16.424 2.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.904 -17.465 3.523 1.00 0.00 H new ATOM 97 N ASP A 6 -4.222 -20.611 1.008 1.00 0.00 N ATOM 98 CA ASP A 6 -4.321 -20.580 -0.445 1.00 0.00 C ATOM 99 C ASP A 6 -5.018 -19.311 -0.918 1.00 0.00 C ATOM 100 O ASP A 6 -6.002 -18.870 -0.323 1.00 0.00 O ATOM 101 CB ASP A 6 -5.100 -21.800 -0.941 1.00 0.00 C ATOM 102 CG ASP A 6 -6.580 -21.643 -0.608 1.00 0.00 C ATOM 103 OD1 ASP A 6 -6.886 -21.414 0.552 1.00 0.00 O ATOM 104 OD2 ASP A 6 -7.387 -21.754 -1.516 1.00 0.00 O ATOM 0 H ASP A 6 -5.115 -20.545 1.497 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.310 -20.596 -0.853 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.971 -21.912 -2.018 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.708 -22.705 -0.477 1.00 0.00 H new ATOM 109 N THR A 7 -4.508 -18.735 -2.003 1.00 0.00 N ATOM 110 CA THR A 7 -5.096 -17.526 -2.562 1.00 0.00 C ATOM 111 C THR A 7 -5.883 -17.875 -3.827 1.00 0.00 C ATOM 112 O THR A 7 -5.730 -18.970 -4.368 1.00 0.00 O ATOM 113 CB THR A 7 -3.995 -16.512 -2.892 1.00 0.00 C ATOM 114 OG1 THR A 7 -4.507 -15.194 -2.748 1.00 0.00 O ATOM 115 CG2 THR A 7 -3.513 -16.721 -4.329 1.00 0.00 C ATOM 0 H THR A 7 -3.694 -19.085 -2.509 1.00 0.00 H new ATOM 0 HA THR A 7 -5.772 -17.084 -1.830 1.00 0.00 H new ATOM 0 HB THR A 7 -3.157 -16.654 -2.209 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.803 -14.545 -2.957 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.730 -15.998 -4.559 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.117 -17.731 -4.437 1.00 0.00 H new ATOM 0 HG23 THR A 7 -4.348 -16.583 -5.016 1.00 0.00 H new ATOM 123 N PRO A 8 -6.716 -16.985 -4.309 1.00 0.00 N ATOM 124 CA PRO A 8 -7.529 -17.225 -5.526 1.00 0.00 C ATOM 125 C PRO A 8 -6.894 -16.628 -6.780 1.00 0.00 C ATOM 126 O PRO A 8 -6.479 -15.469 -6.785 1.00 0.00 O ATOM 127 CB PRO A 8 -8.815 -16.484 -5.182 1.00 0.00 C ATOM 128 CG PRO A 8 -8.371 -15.298 -4.378 1.00 0.00 C ATOM 129 CD PRO A 8 -7.007 -15.653 -3.758 1.00 0.00 C ATOM 0 HA PRO A 8 -7.651 -18.284 -5.755 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.346 -16.175 -6.082 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.495 -17.116 -4.611 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.288 -14.414 -5.010 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.099 -15.066 -3.600 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.240 -14.929 -4.033 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.053 -15.670 -2.669 1.00 0.00 H new ATOM 137 N TYR A 9 -6.826 -17.426 -7.842 1.00 0.00 N ATOM 138 CA TYR A 9 -6.244 -16.959 -9.095 1.00 0.00 C ATOM 139 C TYR A 9 -6.985 -17.546 -10.289 1.00 0.00 C ATOM 140 O TYR A 9 -6.403 -18.266 -11.101 1.00 0.00 O ATOM 141 CB TYR A 9 -4.768 -17.345 -9.173 1.00 0.00 C ATOM 142 CG TYR A 9 -4.078 -16.455 -10.178 1.00 0.00 C ATOM 143 CD1 TYR A 9 -3.682 -15.163 -9.814 1.00 0.00 C ATOM 144 CD2 TYR A 9 -3.838 -16.922 -11.475 1.00 0.00 C ATOM 145 CE1 TYR A 9 -3.048 -14.337 -10.749 1.00 0.00 C ATOM 146 CE2 TYR A 9 -3.202 -16.096 -12.409 1.00 0.00 C ATOM 147 CZ TYR A 9 -2.807 -14.803 -12.047 1.00 0.00 C ATOM 148 OH TYR A 9 -2.180 -13.989 -12.968 1.00 0.00 O ATOM 0 H TYR A 9 -7.163 -18.389 -7.860 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.335 -15.873 -9.122 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.300 -17.241 -8.194 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -4.667 -18.390 -9.465 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -3.866 -14.804 -8.812 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.143 -17.919 -11.755 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -2.744 -13.339 -10.469 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -3.016 -16.457 -13.410 1.00 0.00 H new ATOM 0 HH TYR A 9 -2.089 -14.467 -13.819 1.00 0.00 H new ATOM 158 N LYS A 10 -8.266 -17.221 -10.398 1.00 0.00 N ATOM 159 CA LYS A 10 -9.073 -17.707 -11.508 1.00 0.00 C ATOM 160 C LYS A 10 -8.772 -16.882 -12.752 1.00 0.00 C ATOM 161 O LYS A 10 -9.332 -17.113 -13.823 1.00 0.00 O ATOM 162 CB LYS A 10 -10.560 -17.605 -11.165 1.00 0.00 C ATOM 163 CG LYS A 10 -10.848 -18.411 -9.895 1.00 0.00 C ATOM 164 CD LYS A 10 -11.144 -17.455 -8.739 1.00 0.00 C ATOM 165 CE LYS A 10 -11.544 -18.259 -7.500 1.00 0.00 C ATOM 166 NZ LYS A 10 -10.423 -19.160 -7.110 1.00 0.00 N ATOM 0 H LYS A 10 -8.766 -16.627 -9.736 1.00 0.00 H new ATOM 0 HA LYS A 10 -8.829 -18.752 -11.696 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -10.839 -16.562 -11.017 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -11.162 -17.982 -11.992 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.697 -19.075 -10.058 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -9.993 -19.041 -9.650 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.266 -16.847 -8.523 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.946 -16.770 -9.016 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.786 -17.585 -6.678 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.440 -18.844 -7.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.564 -19.486 -6.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.399 -19.980 -7.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.523 -18.643 -7.176 1.00 0.00 H new ATOM 180 N LYS A 11 -7.874 -15.916 -12.589 1.00 0.00 N ATOM 181 CA LYS A 11 -7.479 -15.044 -13.685 1.00 0.00 C ATOM 182 C LYS A 11 -7.698 -15.725 -15.030 1.00 0.00 C ATOM 183 O LYS A 11 -8.816 -15.763 -15.545 1.00 0.00 O ATOM 184 CB LYS A 11 -6.003 -14.674 -13.536 1.00 0.00 C ATOM 185 CG LYS A 11 -5.879 -13.383 -12.724 1.00 0.00 C ATOM 186 CD LYS A 11 -5.998 -12.179 -13.660 1.00 0.00 C ATOM 187 CE LYS A 11 -4.627 -11.857 -14.257 1.00 0.00 C ATOM 188 NZ LYS A 11 -4.774 -10.792 -15.290 1.00 0.00 N ATOM 0 H LYS A 11 -7.406 -15.718 -11.705 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.094 -14.145 -13.649 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.463 -15.481 -13.040 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.549 -14.543 -14.518 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.658 -13.344 -11.962 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.922 -13.359 -12.203 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.711 -12.393 -14.456 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.380 -11.317 -13.113 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.945 -11.527 -13.473 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.192 -12.752 -14.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.842 -10.572 -15.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.411 -11.124 -16.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.171 -9.936 -14.852 1.00 0.00 H new ATOM 202 N ARG A 12 -6.620 -16.256 -15.598 1.00 0.00 N ATOM 203 CA ARG A 12 -6.703 -16.928 -16.890 1.00 0.00 C ATOM 204 C ARG A 12 -6.644 -18.441 -16.719 1.00 0.00 C ATOM 205 O ARG A 12 -6.432 -18.946 -15.617 1.00 0.00 O ATOM 206 CB ARG A 12 -5.552 -16.471 -17.789 1.00 0.00 C ATOM 207 CG ARG A 12 -6.089 -15.531 -18.870 1.00 0.00 C ATOM 208 CD ARG A 12 -6.645 -14.263 -18.218 1.00 0.00 C ATOM 209 NE ARG A 12 -6.027 -13.081 -18.806 1.00 0.00 N ATOM 210 CZ ARG A 12 -6.481 -12.564 -19.943 1.00 0.00 C ATOM 211 NH1 ARG A 12 -5.911 -11.506 -20.452 1.00 0.00 N ATOM 212 NH2 ARG A 12 -7.497 -13.115 -20.549 1.00 0.00 N ATOM 0 H ARG A 12 -5.686 -16.235 -15.188 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.655 -16.666 -17.351 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.793 -15.963 -17.195 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.071 -17.334 -18.249 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.294 -15.274 -19.570 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.870 -16.029 -19.444 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.726 -14.221 -18.351 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.457 -14.285 -17.145 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.234 -12.644 -18.337 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.117 -11.076 -19.977 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.259 -11.109 -21.325 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.942 -13.942 -20.150 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.846 -12.719 -21.422 1.00 0.00 H new ATOM 226 N LYS A 13 -6.831 -19.159 -17.823 1.00 0.00 N ATOM 227 CA LYS A 13 -6.796 -20.615 -17.789 1.00 0.00 C ATOM 228 C LYS A 13 -5.356 -21.109 -17.706 1.00 0.00 C ATOM 229 O LYS A 13 -5.100 -22.243 -17.304 1.00 0.00 O ATOM 230 CB LYS A 13 -7.459 -21.185 -19.045 1.00 0.00 C ATOM 231 CG LYS A 13 -8.760 -20.429 -19.327 1.00 0.00 C ATOM 232 CD LYS A 13 -9.216 -20.715 -20.759 1.00 0.00 C ATOM 233 CE LYS A 13 -9.225 -22.227 -21.000 1.00 0.00 C ATOM 234 NZ LYS A 13 -9.995 -22.898 -19.916 1.00 0.00 N ATOM 0 H LYS A 13 -7.007 -18.759 -18.745 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.340 -20.953 -16.907 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.784 -21.098 -19.896 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.665 -22.247 -18.910 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.531 -20.735 -18.620 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.608 -19.358 -19.189 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.212 -20.304 -20.924 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.548 -20.227 -21.469 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.672 -22.449 -21.969 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.204 -22.608 -21.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.530 -23.696 -20.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.338 -23.249 -19.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.655 -22.218 -19.487 1.00 0.00 H new ATOM 248 N PHE A 14 -4.419 -20.246 -18.089 1.00 0.00 N ATOM 249 CA PHE A 14 -3.007 -20.603 -18.054 1.00 0.00 C ATOM 250 C PHE A 14 -2.211 -19.559 -17.278 1.00 0.00 C ATOM 251 O PHE A 14 -1.475 -18.764 -17.861 1.00 0.00 O ATOM 252 CB PHE A 14 -2.458 -20.715 -19.477 1.00 0.00 C ATOM 253 CG PHE A 14 -1.449 -21.836 -19.538 1.00 0.00 C ATOM 254 CD1 PHE A 14 -1.849 -23.117 -19.935 1.00 0.00 C ATOM 255 CD2 PHE A 14 -0.114 -21.595 -19.194 1.00 0.00 C ATOM 256 CE1 PHE A 14 -0.913 -24.157 -19.989 1.00 0.00 C ATOM 257 CE2 PHE A 14 0.822 -22.635 -19.249 1.00 0.00 C ATOM 258 CZ PHE A 14 0.422 -23.916 -19.646 1.00 0.00 C ATOM 0 H PHE A 14 -4.611 -19.302 -18.424 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.908 -21.566 -17.553 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.271 -20.904 -20.178 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.992 -19.775 -19.774 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -2.879 -23.303 -20.200 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.194 -20.607 -18.886 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.222 -25.146 -20.296 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.853 -22.449 -18.985 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.144 -24.718 -19.688 1.00 0.00 H new ATOM 268 N PRO A 15 -2.351 -19.556 -15.980 1.00 0.00 N ATOM 269 CA PRO A 15 -1.638 -18.599 -15.083 1.00 0.00 C ATOM 270 C PRO A 15 -0.155 -18.472 -15.431 1.00 0.00 C ATOM 271 O PRO A 15 0.201 -18.164 -16.568 1.00 0.00 O ATOM 272 CB PRO A 15 -1.827 -19.210 -13.693 1.00 0.00 C ATOM 273 CG PRO A 15 -3.097 -19.990 -13.778 1.00 0.00 C ATOM 274 CD PRO A 15 -3.216 -20.475 -15.223 1.00 0.00 C ATOM 0 HA PRO A 15 -2.029 -17.585 -15.168 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.987 -19.852 -13.428 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.891 -18.436 -12.928 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.081 -20.833 -13.087 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.951 -19.370 -13.506 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.886 -21.509 -15.325 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -4.247 -20.433 -15.574 1.00 0.00 H new ATOM 282 N TYR A 16 0.707 -18.706 -14.447 1.00 0.00 N ATOM 283 CA TYR A 16 2.145 -18.610 -14.671 1.00 0.00 C ATOM 284 C TYR A 16 2.915 -18.993 -13.410 1.00 0.00 C ATOM 285 O TYR A 16 4.011 -18.487 -13.165 1.00 0.00 O ATOM 286 CB TYR A 16 2.509 -17.181 -15.085 1.00 0.00 C ATOM 287 CG TYR A 16 3.104 -17.187 -16.475 1.00 0.00 C ATOM 288 CD1 TYR A 16 4.296 -17.878 -16.722 1.00 0.00 C ATOM 289 CD2 TYR A 16 2.461 -16.504 -17.515 1.00 0.00 C ATOM 290 CE1 TYR A 16 4.847 -17.884 -18.009 1.00 0.00 C ATOM 291 CE2 TYR A 16 3.012 -16.511 -18.803 1.00 0.00 C ATOM 292 CZ TYR A 16 4.205 -17.201 -19.049 1.00 0.00 C ATOM 293 OH TYR A 16 4.747 -17.209 -20.319 1.00 0.00 O ATOM 0 H TYR A 16 0.439 -18.961 -13.496 1.00 0.00 H new ATOM 0 HA TYR A 16 2.419 -19.302 -15.468 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.622 -16.549 -15.062 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.221 -16.757 -14.376 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.790 -18.406 -15.920 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.541 -15.972 -17.324 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.768 -18.416 -18.200 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.517 -15.985 -19.606 1.00 0.00 H new ATOM 0 HH TYR A 16 4.176 -16.688 -20.922 1.00 0.00 H new ATOM 303 N LYS A 17 2.340 -19.890 -12.615 1.00 0.00 N ATOM 304 CA LYS A 17 2.987 -20.332 -11.384 1.00 0.00 C ATOM 305 C LYS A 17 3.244 -19.150 -10.452 1.00 0.00 C ATOM 306 O LYS A 17 2.502 -18.933 -9.494 1.00 0.00 O ATOM 307 CB LYS A 17 4.312 -21.027 -11.709 1.00 0.00 C ATOM 308 CG LYS A 17 4.096 -22.045 -12.829 1.00 0.00 C ATOM 309 CD LYS A 17 3.240 -23.201 -12.310 1.00 0.00 C ATOM 310 CE LYS A 17 3.381 -24.404 -13.245 1.00 0.00 C ATOM 311 NZ LYS A 17 3.982 -25.545 -12.498 1.00 0.00 N ATOM 0 H LYS A 17 1.435 -20.322 -12.799 1.00 0.00 H new ATOM 0 HA LYS A 17 2.322 -21.034 -10.882 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.056 -20.290 -12.012 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.700 -21.525 -10.821 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.606 -21.569 -13.678 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.056 -22.420 -13.184 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.551 -23.473 -11.301 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.196 -22.895 -12.250 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.406 -24.687 -13.640 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.007 -24.144 -14.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.078 -26.363 -13.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.920 -25.271 -12.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.368 -25.798 -11.698 1.00 0.00 H new ATOM 325 N SER A 18 4.298 -18.391 -10.738 1.00 0.00 N ATOM 326 CA SER A 18 4.638 -17.234 -9.915 1.00 0.00 C ATOM 327 C SER A 18 3.453 -16.280 -9.826 1.00 0.00 C ATOM 328 O SER A 18 3.037 -15.887 -8.736 1.00 0.00 O ATOM 329 CB SER A 18 5.838 -16.500 -10.516 1.00 0.00 C ATOM 330 OG SER A 18 5.434 -15.836 -11.707 1.00 0.00 O ATOM 0 H SER A 18 4.926 -18.553 -11.525 1.00 0.00 H new ATOM 0 HA SER A 18 4.890 -17.583 -8.914 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.234 -15.779 -9.800 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.639 -17.206 -10.733 1.00 0.00 H new ATOM 0 HG SER A 18 6.200 -15.363 -12.094 1.00 0.00 H new ATOM 336 N GLU A 19 2.912 -15.915 -10.982 1.00 0.00 N ATOM 337 CA GLU A 19 1.772 -15.009 -11.031 1.00 0.00 C ATOM 338 C GLU A 19 0.690 -15.454 -10.054 1.00 0.00 C ATOM 339 O GLU A 19 -0.170 -14.665 -9.665 1.00 0.00 O ATOM 340 CB GLU A 19 1.200 -14.976 -12.449 1.00 0.00 C ATOM 341 CG GLU A 19 0.569 -13.609 -12.715 1.00 0.00 C ATOM 342 CD GLU A 19 1.648 -12.531 -12.727 1.00 0.00 C ATOM 343 OE1 GLU A 19 1.676 -11.738 -11.801 1.00 0.00 O ATOM 344 OE2 GLU A 19 2.432 -12.515 -13.662 1.00 0.00 O ATOM 0 H GLU A 19 3.243 -16.231 -11.894 1.00 0.00 H new ATOM 0 HA GLU A 19 2.109 -14.012 -10.749 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.989 -15.171 -13.175 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.454 -15.762 -12.570 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.044 -13.621 -13.670 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.172 -13.385 -11.947 1.00 0.00 H new ATOM 351 N CYS A 20 0.739 -16.723 -9.665 1.00 0.00 N ATOM 352 CA CYS A 20 -0.245 -17.268 -8.734 1.00 0.00 C ATOM 353 C CYS A 20 0.280 -17.230 -7.304 1.00 0.00 C ATOM 354 O CYS A 20 -0.476 -16.995 -6.362 1.00 0.00 O ATOM 355 CB CYS A 20 -0.574 -18.711 -9.116 1.00 0.00 C ATOM 356 SG CYS A 20 -2.335 -19.019 -8.850 1.00 0.00 S ATOM 0 H CYS A 20 1.444 -17.391 -9.977 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.145 -16.656 -8.791 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.316 -18.890 -10.160 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.021 -19.401 -8.518 1.00 0.00 H new ATOM 361 N LEU A 21 1.576 -17.471 -7.149 1.00 0.00 N ATOM 362 CA LEU A 21 2.192 -17.470 -5.829 1.00 0.00 C ATOM 363 C LEU A 21 2.437 -16.042 -5.353 1.00 0.00 C ATOM 364 O LEU A 21 2.356 -15.752 -4.159 1.00 0.00 O ATOM 365 CB LEU A 21 3.519 -18.229 -5.878 1.00 0.00 C ATOM 366 CG LEU A 21 3.683 -19.059 -4.604 1.00 0.00 C ATOM 367 CD1 LEU A 21 2.884 -20.356 -4.731 1.00 0.00 C ATOM 368 CD2 LEU A 21 5.162 -19.392 -4.401 1.00 0.00 C ATOM 0 H LEU A 21 2.218 -17.669 -7.917 1.00 0.00 H new ATOM 0 HA LEU A 21 1.516 -17.961 -5.129 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.546 -18.878 -6.753 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.347 -17.527 -5.976 1.00 0.00 H new ATOM 0 HG LEU A 21 3.316 -18.489 -3.751 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.002 -20.946 -3.822 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.830 -20.121 -4.877 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.250 -20.927 -5.585 1.00 0.00 H new ATOM 0 HD21 LEU A 21 5.280 -19.984 -3.493 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.527 -19.962 -5.256 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.734 -18.468 -4.309 1.00 0.00 H new ATOM 380 N LYS A 22 2.740 -15.155 -6.296 1.00 0.00 N ATOM 381 CA LYS A 22 2.998 -13.758 -5.962 1.00 0.00 C ATOM 382 C LYS A 22 1.814 -13.156 -5.212 1.00 0.00 C ATOM 383 O LYS A 22 1.992 -12.442 -4.224 1.00 0.00 O ATOM 384 CB LYS A 22 3.257 -12.957 -7.240 1.00 0.00 C ATOM 385 CG LYS A 22 3.697 -11.539 -6.875 1.00 0.00 C ATOM 386 CD LYS A 22 4.734 -11.048 -7.888 1.00 0.00 C ATOM 387 CE LYS A 22 5.034 -9.571 -7.633 1.00 0.00 C ATOM 388 NZ LYS A 22 5.808 -9.016 -8.778 1.00 0.00 N ATOM 0 H LYS A 22 2.813 -15.376 -7.289 1.00 0.00 H new ATOM 0 HA LYS A 22 3.878 -13.714 -5.320 1.00 0.00 H new ATOM 0 HB2 LYS A 22 4.027 -13.445 -7.838 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.354 -12.923 -7.849 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.836 -10.871 -6.867 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.120 -11.526 -5.870 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.648 -11.636 -7.803 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.360 -11.185 -8.903 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.104 -9.017 -7.506 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.601 -9.458 -6.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.012 -8.011 -8.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.702 -9.538 -8.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.251 -9.110 -9.651 1.00 0.00 H new ATOM 402 N ALA A 23 0.608 -13.447 -5.685 1.00 0.00 N ATOM 403 CA ALA A 23 -0.595 -12.927 -5.046 1.00 0.00 C ATOM 404 C ALA A 23 -0.637 -13.329 -3.579 1.00 0.00 C ATOM 405 O ALA A 23 -0.855 -12.493 -2.704 1.00 0.00 O ATOM 406 CB ALA A 23 -1.838 -13.456 -5.763 1.00 0.00 C ATOM 0 H ALA A 23 0.437 -14.035 -6.501 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.578 -11.839 -5.110 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.732 -13.063 -5.279 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.820 -13.138 -6.805 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.849 -14.545 -5.716 1.00 0.00 H new ATOM 412 N CYS A 24 -0.420 -14.612 -3.312 1.00 0.00 N ATOM 413 CA CYS A 24 -0.431 -15.098 -1.940 1.00 0.00 C ATOM 414 C CYS A 24 0.664 -14.412 -1.135 1.00 0.00 C ATOM 415 O CYS A 24 0.440 -13.985 -0.002 1.00 0.00 O ATOM 416 CB CYS A 24 -0.218 -16.611 -1.917 1.00 0.00 C ATOM 417 SG CYS A 24 -0.958 -17.299 -0.417 1.00 0.00 S ATOM 0 H CYS A 24 -0.237 -15.325 -4.018 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.399 -14.868 -1.494 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.668 -17.066 -2.799 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.847 -16.840 -1.948 1.00 0.00 H new ATOM 422 N ALA A 25 1.846 -14.302 -1.731 1.00 0.00 N ATOM 423 CA ALA A 25 2.967 -13.656 -1.060 1.00 0.00 C ATOM 424 C ALA A 25 2.709 -12.160 -0.930 1.00 0.00 C ATOM 425 O ALA A 25 3.256 -11.499 -0.047 1.00 0.00 O ATOM 426 CB ALA A 25 4.257 -13.890 -1.848 1.00 0.00 C ATOM 0 H ALA A 25 2.052 -14.648 -2.668 1.00 0.00 H new ATOM 0 HA ALA A 25 3.073 -14.087 -0.065 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.088 -13.403 -1.338 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.451 -14.960 -1.919 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.152 -13.474 -2.850 1.00 0.00 H new ATOM 432 N THR A 26 1.866 -11.632 -1.814 1.00 0.00 N ATOM 433 CA THR A 26 1.536 -10.212 -1.783 1.00 0.00 C ATOM 434 C THR A 26 0.987 -9.832 -0.414 1.00 0.00 C ATOM 435 O THR A 26 1.106 -8.685 0.017 1.00 0.00 O ATOM 436 CB THR A 26 0.495 -9.885 -2.857 1.00 0.00 C ATOM 437 OG1 THR A 26 0.922 -10.409 -4.107 1.00 0.00 O ATOM 438 CG2 THR A 26 0.329 -8.368 -2.965 1.00 0.00 C ATOM 0 H THR A 26 1.404 -12.161 -2.553 1.00 0.00 H new ATOM 0 HA THR A 26 2.444 -9.642 -1.979 1.00 0.00 H new ATOM 0 HB THR A 26 -0.460 -10.333 -2.584 1.00 0.00 H new ATOM 0 HG1 THR A 26 1.637 -11.063 -3.961 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.412 -8.137 -3.730 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.002 -7.969 -2.006 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.283 -7.916 -3.236 1.00 0.00 H new ATOM 446 N SER A 27 0.382 -10.803 0.262 1.00 0.00 N ATOM 447 CA SER A 27 -0.184 -10.558 1.585 1.00 0.00 C ATOM 448 C SER A 27 0.734 -9.653 2.398 1.00 0.00 C ATOM 449 O SER A 27 0.326 -9.090 3.413 1.00 0.00 O ATOM 450 CB SER A 27 -0.385 -11.881 2.324 1.00 0.00 C ATOM 451 OG SER A 27 -1.571 -11.805 3.105 1.00 0.00 O ATOM 0 H SER A 27 0.271 -11.758 -0.079 1.00 0.00 H new ATOM 0 HA SER A 27 -1.148 -10.065 1.461 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.457 -12.702 1.611 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.473 -12.088 2.963 1.00 0.00 H new ATOM 0 HG SER A 27 -1.705 -12.652 3.580 1.00 0.00 H new ATOM 457 N PHE A 28 1.976 -9.518 1.939 1.00 0.00 N ATOM 458 CA PHE A 28 2.955 -8.677 2.624 1.00 0.00 C ATOM 459 C PHE A 28 2.260 -7.598 3.449 1.00 0.00 C ATOM 460 O PHE A 28 1.722 -6.636 2.902 1.00 0.00 O ATOM 461 CB PHE A 28 3.876 -8.019 1.594 1.00 0.00 C ATOM 462 CG PHE A 28 4.977 -7.263 2.302 1.00 0.00 C ATOM 463 CD1 PHE A 28 5.991 -7.963 2.969 1.00 0.00 C ATOM 464 CD2 PHE A 28 4.986 -5.863 2.287 1.00 0.00 C ATOM 465 CE1 PHE A 28 7.012 -7.261 3.621 1.00 0.00 C ATOM 466 CE2 PHE A 28 6.008 -5.162 2.940 1.00 0.00 C ATOM 467 CZ PHE A 28 7.020 -5.862 3.607 1.00 0.00 C ATOM 0 H PHE A 28 2.328 -9.978 1.099 1.00 0.00 H new ATOM 0 HA PHE A 28 3.540 -9.305 3.296 1.00 0.00 H new ATOM 0 HB2 PHE A 28 4.306 -8.777 0.940 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.304 -7.340 0.962 1.00 0.00 H new ATOM 0 HD1 PHE A 28 5.985 -9.043 2.980 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.205 -5.323 1.772 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.794 -7.800 4.135 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.015 -4.082 2.929 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.808 -5.322 4.111 1.00 0.00 H new ATOM 477 N THR A 29 2.275 -7.765 4.768 1.00 0.00 N ATOM 478 CA THR A 29 1.641 -6.797 5.657 1.00 0.00 C ATOM 479 C THR A 29 2.234 -6.883 7.060 1.00 0.00 C ATOM 480 O THR A 29 2.218 -7.942 7.687 1.00 0.00 O ATOM 481 CB THR A 29 0.133 -7.056 5.720 1.00 0.00 C ATOM 482 OG1 THR A 29 -0.421 -6.928 4.419 1.00 0.00 O ATOM 483 CG2 THR A 29 -0.526 -6.041 6.658 1.00 0.00 C ATOM 0 H THR A 29 2.715 -8.554 5.242 1.00 0.00 H new ATOM 0 HA THR A 29 1.823 -5.798 5.262 1.00 0.00 H new ATOM 0 HB THR A 29 -0.046 -8.063 6.097 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.490 -7.813 4.004 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.599 -6.228 6.701 1.00 0.00 H new ATOM 0 HG22 THR A 29 -0.101 -6.139 7.657 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.348 -5.032 6.285 1.00 0.00 H new ATOM 491 N GLY A 30 2.753 -5.760 7.546 1.00 0.00 N ATOM 492 CA GLY A 30 3.346 -5.717 8.877 1.00 0.00 C ATOM 493 C GLY A 30 4.219 -6.941 9.129 1.00 0.00 C ATOM 494 O GLY A 30 3.843 -7.838 9.883 1.00 0.00 O ATOM 0 H GLY A 30 2.775 -4.874 7.042 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.944 -4.812 8.983 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.558 -5.668 9.628 1.00 0.00 H new ATOM 498 N GLY A 31 5.386 -6.971 8.495 1.00 0.00 N ATOM 499 CA GLY A 31 6.306 -8.090 8.658 1.00 0.00 C ATOM 500 C GLY A 31 6.521 -8.818 7.335 1.00 0.00 C ATOM 501 O GLY A 31 5.828 -8.557 6.352 1.00 0.00 O ATOM 0 H GLY A 31 5.716 -6.238 7.867 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.261 -7.728 9.037 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.912 -8.785 9.400 1.00 0.00 H new ATOM 505 N ASP A 32 7.487 -9.731 7.318 1.00 0.00 N ATOM 506 CA ASP A 32 7.785 -10.490 6.109 1.00 0.00 C ATOM 507 C ASP A 32 7.803 -11.985 6.409 1.00 0.00 C ATOM 508 O ASP A 32 7.789 -12.395 7.569 1.00 0.00 O ATOM 509 CB ASP A 32 9.142 -10.063 5.547 1.00 0.00 C ATOM 510 CG ASP A 32 9.144 -10.193 4.028 1.00 0.00 C ATOM 511 OD1 ASP A 32 8.175 -10.711 3.496 1.00 0.00 O ATOM 512 OD2 ASP A 32 10.113 -9.772 3.418 1.00 0.00 O ATOM 0 H ASP A 32 8.072 -9.962 8.121 1.00 0.00 H new ATOM 0 HA ASP A 32 7.008 -10.288 5.372 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.354 -9.033 5.832 1.00 0.00 H new ATOM 0 HB3 ASP A 32 9.932 -10.681 5.974 1.00 0.00 H new ATOM 517 N GLU A 33 7.835 -12.798 5.357 1.00 0.00 N ATOM 518 CA GLU A 33 7.855 -14.245 5.529 1.00 0.00 C ATOM 519 C GLU A 33 6.663 -14.696 6.363 1.00 0.00 C ATOM 520 O GLU A 33 5.633 -15.099 5.822 1.00 0.00 O ATOM 521 CB GLU A 33 9.154 -14.667 6.220 1.00 0.00 C ATOM 522 CG GLU A 33 10.188 -15.063 5.165 1.00 0.00 C ATOM 523 CD GLU A 33 11.596 -14.867 5.718 1.00 0.00 C ATOM 524 OE1 GLU A 33 12.002 -13.725 5.857 1.00 0.00 O ATOM 525 OE2 GLU A 33 12.247 -15.861 5.995 1.00 0.00 O ATOM 0 H GLU A 33 7.848 -12.483 4.387 1.00 0.00 H new ATOM 0 HA GLU A 33 7.797 -14.714 4.547 1.00 0.00 H new ATOM 0 HB2 GLU A 33 9.536 -13.849 6.830 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.965 -15.504 6.892 1.00 0.00 H new ATOM 0 HG2 GLU A 33 10.044 -16.104 4.875 1.00 0.00 H new ATOM 0 HG3 GLU A 33 10.053 -14.460 4.267 1.00 0.00 H new ATOM 532 N SER A 34 6.805 -14.622 7.683 1.00 0.00 N ATOM 533 CA SER A 34 5.724 -15.025 8.573 1.00 0.00 C ATOM 534 C SER A 34 4.379 -14.708 7.932 1.00 0.00 C ATOM 535 O SER A 34 3.928 -13.564 7.951 1.00 0.00 O ATOM 536 CB SER A 34 5.847 -14.298 9.912 1.00 0.00 C ATOM 537 OG SER A 34 6.329 -12.979 9.687 1.00 0.00 O ATOM 0 H SER A 34 7.647 -14.291 8.154 1.00 0.00 H new ATOM 0 HA SER A 34 5.792 -16.099 8.747 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.878 -14.264 10.411 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.526 -14.838 10.571 1.00 0.00 H new ATOM 0 HG SER A 34 6.502 -12.852 8.731 1.00 0.00 H new ATOM 543 N ARG A 35 3.759 -15.733 7.357 1.00 0.00 N ATOM 544 CA ARG A 35 2.474 -15.586 6.684 1.00 0.00 C ATOM 545 C ARG A 35 2.389 -16.622 5.575 1.00 0.00 C ATOM 546 O ARG A 35 1.334 -17.194 5.307 1.00 0.00 O ATOM 547 CB ARG A 35 2.335 -14.188 6.076 1.00 0.00 C ATOM 548 CG ARG A 35 1.554 -13.286 7.035 1.00 0.00 C ATOM 549 CD ARG A 35 2.004 -11.836 6.854 1.00 0.00 C ATOM 550 NE ARG A 35 1.007 -10.928 7.407 1.00 0.00 N ATOM 551 CZ ARG A 35 1.056 -10.547 8.679 1.00 0.00 C ATOM 552 NH1 ARG A 35 0.148 -9.741 9.153 1.00 0.00 N ATOM 553 NH2 ARG A 35 2.013 -10.980 9.454 1.00 0.00 N ATOM 0 H ARG A 35 4.130 -16.683 7.344 1.00 0.00 H new ATOM 0 HA ARG A 35 1.673 -15.729 7.409 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.321 -13.764 5.884 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.821 -14.247 5.117 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.485 -13.373 6.842 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.719 -13.603 8.065 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.963 -11.680 7.349 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.153 -11.623 5.795 1.00 0.00 H new ATOM 0 HE ARG A 35 0.259 -10.579 6.808 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.600 -9.403 8.548 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.185 -9.448 10.129 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.723 -11.611 9.083 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.050 -10.687 10.430 1.00 0.00 H new ATOM 567 N ILE A 36 3.533 -16.857 4.943 1.00 0.00 N ATOM 568 CA ILE A 36 3.629 -17.827 3.866 1.00 0.00 C ATOM 569 C ILE A 36 4.987 -18.516 3.902 1.00 0.00 C ATOM 570 O ILE A 36 5.074 -19.734 4.015 1.00 0.00 O ATOM 571 CB ILE A 36 3.460 -17.145 2.503 1.00 0.00 C ATOM 572 CG1 ILE A 36 2.329 -16.111 2.561 1.00 0.00 C ATOM 573 CG2 ILE A 36 3.133 -18.198 1.441 1.00 0.00 C ATOM 574 CD1 ILE A 36 0.974 -16.820 2.657 1.00 0.00 C ATOM 0 H ILE A 36 4.410 -16.384 5.162 1.00 0.00 H new ATOM 0 HA ILE A 36 2.834 -18.560 4.004 1.00 0.00 H new ATOM 0 HB ILE A 36 4.390 -16.638 2.245 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.468 -15.456 3.421 1.00 0.00 H new ATOM 0 HG13 ILE A 36 2.356 -15.480 1.673 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.013 -17.713 0.472 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.945 -18.923 1.385 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.208 -18.709 1.708 1.00 0.00 H new ATOM 0 HD11 ILE A 36 0.177 -16.078 2.698 1.00 0.00 H new ATOM 0 HD12 ILE A 36 0.833 -17.456 1.783 1.00 0.00 H new ATOM 0 HD13 ILE A 36 0.946 -17.432 3.559 1.00 0.00 H new ATOM 586 N GLN A 37 6.049 -17.727 3.800 1.00 0.00 N ATOM 587 CA GLN A 37 7.390 -18.286 3.806 1.00 0.00 C ATOM 588 C GLN A 37 7.603 -19.107 2.538 1.00 0.00 C ATOM 589 O GLN A 37 8.613 -18.960 1.850 1.00 0.00 O ATOM 590 CB GLN A 37 7.583 -19.173 5.034 1.00 0.00 C ATOM 591 CG GLN A 37 8.557 -18.500 6.002 1.00 0.00 C ATOM 592 CD GLN A 37 9.994 -18.733 5.542 1.00 0.00 C ATOM 593 OE1 GLN A 37 10.251 -19.622 4.731 1.00 0.00 O ATOM 594 NE2 GLN A 37 10.950 -17.980 6.016 1.00 0.00 N ATOM 0 H GLN A 37 6.008 -16.712 3.713 1.00 0.00 H new ATOM 0 HA GLN A 37 8.116 -17.474 3.840 1.00 0.00 H new ATOM 0 HB2 GLN A 37 6.625 -19.345 5.526 1.00 0.00 H new ATOM 0 HB3 GLN A 37 7.967 -20.148 4.735 1.00 0.00 H new ATOM 0 HG2 GLN A 37 8.352 -17.431 6.053 1.00 0.00 H new ATOM 0 HG3 GLN A 37 8.419 -18.899 7.007 1.00 0.00 H new ATOM 0 HE21 GLN A 37 10.734 -17.244 6.688 1.00 0.00 H new ATOM 0 HE22 GLN A 37 11.913 -18.128 5.714 1.00 0.00 H new ATOM 603 N GLU A 38 6.633 -19.965 2.230 1.00 0.00 N ATOM 604 CA GLU A 38 6.704 -20.797 1.040 1.00 0.00 C ATOM 605 C GLU A 38 5.304 -21.116 0.542 1.00 0.00 C ATOM 606 O GLU A 38 4.355 -21.174 1.325 1.00 0.00 O ATOM 607 CB GLU A 38 7.438 -22.101 1.351 1.00 0.00 C ATOM 608 CG GLU A 38 7.825 -22.802 0.046 1.00 0.00 C ATOM 609 CD GLU A 38 9.263 -23.303 0.131 1.00 0.00 C ATOM 610 OE1 GLU A 38 9.655 -23.742 1.200 1.00 0.00 O ATOM 611 OE2 GLU A 38 9.951 -23.244 -0.875 1.00 0.00 O ATOM 0 H GLU A 38 5.791 -20.099 2.790 1.00 0.00 H new ATOM 0 HA GLU A 38 7.248 -20.252 0.269 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.330 -21.895 1.942 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.802 -22.753 1.950 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.150 -23.637 -0.142 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.720 -22.113 -0.792 1.00 0.00 H new ATOM 618 N GLY A 39 5.178 -21.322 -0.759 1.00 0.00 N ATOM 619 CA GLY A 39 3.880 -21.636 -1.338 1.00 0.00 C ATOM 620 C GLY A 39 4.023 -22.371 -2.664 1.00 0.00 C ATOM 621 O GLY A 39 5.074 -22.328 -3.304 1.00 0.00 O ATOM 0 H GLY A 39 5.947 -21.279 -1.428 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.308 -22.249 -0.641 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.316 -20.716 -1.490 1.00 0.00 H new ATOM 625 N LYS A 40 2.955 -23.049 -3.068 1.00 0.00 N ATOM 626 CA LYS A 40 2.961 -23.795 -4.320 1.00 0.00 C ATOM 627 C LYS A 40 1.973 -23.169 -5.310 1.00 0.00 C ATOM 628 O LYS A 40 1.110 -22.387 -4.912 1.00 0.00 O ATOM 629 CB LYS A 40 2.582 -25.254 -4.052 1.00 0.00 C ATOM 630 CG LYS A 40 3.438 -25.799 -2.905 1.00 0.00 C ATOM 631 CD LYS A 40 4.475 -26.777 -3.462 1.00 0.00 C ATOM 632 CE LYS A 40 5.235 -27.431 -2.306 1.00 0.00 C ATOM 633 NZ LYS A 40 6.109 -28.516 -2.835 1.00 0.00 N ATOM 0 H LYS A 40 2.078 -23.097 -2.549 1.00 0.00 H new ATOM 0 HA LYS A 40 3.961 -23.759 -4.753 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.525 -25.326 -3.797 1.00 0.00 H new ATOM 0 HB3 LYS A 40 2.735 -25.852 -4.950 1.00 0.00 H new ATOM 0 HG2 LYS A 40 3.937 -24.979 -2.388 1.00 0.00 H new ATOM 0 HG3 LYS A 40 2.806 -26.301 -2.172 1.00 0.00 H new ATOM 0 HD2 LYS A 40 3.983 -27.540 -4.065 1.00 0.00 H new ATOM 0 HD3 LYS A 40 5.170 -26.252 -4.117 1.00 0.00 H new ATOM 0 HE2 LYS A 40 5.837 -26.686 -1.785 1.00 0.00 H new ATOM 0 HE3 LYS A 40 4.532 -27.838 -1.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 6.625 -28.960 -2.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 5.524 -29.231 -3.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 6.788 -28.115 -3.513 1.00 0.00 H new ATOM 647 N PRO A 41 2.074 -23.488 -6.581 1.00 0.00 N ATOM 648 CA PRO A 41 1.173 -22.940 -7.624 1.00 0.00 C ATOM 649 C PRO A 41 0.024 -23.888 -7.958 1.00 0.00 C ATOM 650 O PRO A 41 0.041 -25.061 -7.586 1.00 0.00 O ATOM 651 CB PRO A 41 2.113 -22.822 -8.812 1.00 0.00 C ATOM 652 CG PRO A 41 3.016 -24.009 -8.689 1.00 0.00 C ATOM 653 CD PRO A 41 3.064 -24.389 -7.196 1.00 0.00 C ATOM 0 HA PRO A 41 0.691 -22.011 -7.321 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.566 -22.834 -9.755 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.676 -21.889 -8.782 1.00 0.00 H new ATOM 0 HG2 PRO A 41 2.642 -24.841 -9.286 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.014 -23.774 -9.059 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.805 -25.436 -7.040 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.058 -24.240 -6.775 1.00 0.00 H new ATOM 661 N GLY A 42 -0.969 -23.366 -8.665 1.00 0.00 N ATOM 662 CA GLY A 42 -2.125 -24.167 -9.052 1.00 0.00 C ATOM 663 C GLY A 42 -2.904 -23.488 -10.172 1.00 0.00 C ATOM 664 O GLY A 42 -2.779 -22.283 -10.387 1.00 0.00 O ATOM 0 H GLY A 42 -0.999 -22.397 -8.981 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.796 -25.154 -9.378 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.775 -24.316 -8.190 1.00 0.00 H new ATOM 668 N PHE A 43 -3.709 -24.268 -10.885 1.00 0.00 N ATOM 669 CA PHE A 43 -4.502 -23.725 -11.980 1.00 0.00 C ATOM 670 C PHE A 43 -5.706 -22.963 -11.438 1.00 0.00 C ATOM 671 O PHE A 43 -6.350 -23.398 -10.482 1.00 0.00 O ATOM 672 CB PHE A 43 -4.986 -24.856 -12.890 1.00 0.00 C ATOM 673 CG PHE A 43 -3.862 -25.837 -13.122 1.00 0.00 C ATOM 674 CD1 PHE A 43 -4.077 -27.207 -12.926 1.00 0.00 C ATOM 675 CD2 PHE A 43 -2.605 -25.379 -13.535 1.00 0.00 C ATOM 676 CE1 PHE A 43 -3.037 -28.117 -13.141 1.00 0.00 C ATOM 677 CE2 PHE A 43 -1.565 -26.289 -13.752 1.00 0.00 C ATOM 678 CZ PHE A 43 -1.780 -27.658 -13.555 1.00 0.00 C ATOM 0 H PHE A 43 -3.829 -25.268 -10.726 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.875 -23.042 -12.552 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -5.837 -25.363 -12.435 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -5.329 -24.449 -13.841 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -5.047 -27.561 -12.609 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.438 -24.323 -13.686 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -3.203 -29.173 -12.988 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -0.596 -25.935 -14.072 1.00 0.00 H new ATOM 0 HZ PHE A 43 -0.977 -28.360 -13.722 1.00 0.00 H new ATOM 688 N PHE A 44 -6.008 -21.826 -12.053 1.00 0.00 N ATOM 689 CA PHE A 44 -7.142 -21.015 -11.624 1.00 0.00 C ATOM 690 C PHE A 44 -7.059 -20.715 -10.128 1.00 0.00 C ATOM 691 O PHE A 44 -8.070 -20.420 -9.493 1.00 0.00 O ATOM 692 CB PHE A 44 -8.452 -21.748 -11.918 1.00 0.00 C ATOM 693 CG PHE A 44 -8.511 -22.133 -13.379 1.00 0.00 C ATOM 694 CD1 PHE A 44 -9.219 -21.334 -14.285 1.00 0.00 C ATOM 695 CD2 PHE A 44 -7.866 -23.293 -13.826 1.00 0.00 C ATOM 696 CE1 PHE A 44 -9.282 -21.693 -15.636 1.00 0.00 C ATOM 697 CE2 PHE A 44 -7.928 -23.652 -15.178 1.00 0.00 C ATOM 698 CZ PHE A 44 -8.636 -22.853 -16.082 1.00 0.00 C ATOM 0 H PHE A 44 -5.488 -21.446 -12.844 1.00 0.00 H new ATOM 0 HA PHE A 44 -7.114 -20.075 -12.176 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -8.528 -22.639 -11.295 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -9.300 -21.110 -11.667 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -9.717 -20.440 -13.941 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -7.321 -23.911 -13.128 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -9.828 -21.076 -16.334 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -7.429 -24.546 -15.523 1.00 0.00 H new ATOM 0 HZ PHE A 44 -8.685 -23.131 -17.125 1.00 0.00 H new ATOM 708 N LYS A 45 -5.854 -20.794 -9.570 1.00 0.00 N ATOM 709 CA LYS A 45 -5.665 -20.528 -8.146 1.00 0.00 C ATOM 710 C LYS A 45 -4.265 -20.932 -7.703 1.00 0.00 C ATOM 711 O LYS A 45 -3.418 -21.280 -8.525 1.00 0.00 O ATOM 712 CB LYS A 45 -6.697 -21.299 -7.323 1.00 0.00 C ATOM 713 CG LYS A 45 -6.862 -22.710 -7.891 1.00 0.00 C ATOM 714 CD LYS A 45 -7.461 -23.623 -6.819 1.00 0.00 C ATOM 715 CE LYS A 45 -8.052 -24.868 -7.482 1.00 0.00 C ATOM 716 NZ LYS A 45 -7.370 -25.107 -8.785 1.00 0.00 N ATOM 0 H LYS A 45 -5.002 -21.037 -10.075 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.794 -19.458 -7.982 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.380 -21.351 -6.281 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.653 -20.776 -7.339 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -7.509 -22.687 -8.768 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.897 -23.098 -8.217 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -6.693 -23.910 -6.100 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -8.234 -23.092 -6.264 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.929 -25.733 -6.831 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -9.123 -24.736 -7.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -7.736 -25.982 -9.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -7.552 -24.307 -9.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.346 -25.200 -8.629 1.00 0.00 H new ATOM 730 N CYS A 46 -4.025 -20.883 -6.398 1.00 0.00 N ATOM 731 CA CYS A 46 -2.719 -21.244 -5.859 1.00 0.00 C ATOM 732 C CYS A 46 -2.815 -21.544 -4.365 1.00 0.00 C ATOM 733 O CYS A 46 -3.589 -20.913 -3.645 1.00 0.00 O ATOM 734 CB CYS A 46 -1.734 -20.098 -6.088 1.00 0.00 C ATOM 735 SG CYS A 46 -2.598 -18.712 -6.870 1.00 0.00 S ATOM 0 H CYS A 46 -4.711 -20.599 -5.698 1.00 0.00 H new ATOM 0 HA CYS A 46 -2.368 -22.139 -6.372 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -1.300 -19.782 -5.140 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -0.911 -20.432 -6.720 1.00 0.00 H new ATOM 740 N THR A 47 -2.018 -22.505 -3.903 1.00 0.00 N ATOM 741 CA THR A 47 -2.019 -22.868 -2.489 1.00 0.00 C ATOM 742 C THR A 47 -0.720 -22.432 -1.825 1.00 0.00 C ATOM 743 O THR A 47 0.359 -22.565 -2.402 1.00 0.00 O ATOM 744 CB THR A 47 -2.189 -24.378 -2.320 1.00 0.00 C ATOM 745 OG1 THR A 47 -1.597 -25.049 -3.423 1.00 0.00 O ATOM 746 CG2 THR A 47 -3.677 -24.723 -2.243 1.00 0.00 C ATOM 0 H THR A 47 -1.370 -23.041 -4.480 1.00 0.00 H new ATOM 0 HA THR A 47 -2.856 -22.358 -2.013 1.00 0.00 H new ATOM 0 HB THR A 47 -1.700 -24.697 -1.400 1.00 0.00 H new ATOM 0 HG1 THR A 47 -1.705 -26.017 -3.313 1.00 0.00 H new ATOM 0 HG21 THR A 47 -3.795 -25.800 -2.123 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.126 -24.211 -1.391 1.00 0.00 H new ATOM 0 HG23 THR A 47 -4.172 -24.404 -3.160 1.00 0.00 H new ATOM 754 N CYS A 48 -0.830 -21.918 -0.607 1.00 0.00 N ATOM 755 CA CYS A 48 0.344 -21.470 0.131 1.00 0.00 C ATOM 756 C CYS A 48 0.325 -22.035 1.546 1.00 0.00 C ATOM 757 O CYS A 48 -0.713 -22.491 2.024 1.00 0.00 O ATOM 758 CB CYS A 48 0.373 -19.943 0.188 1.00 0.00 C ATOM 759 SG CYS A 48 -1.011 -19.283 -0.773 1.00 0.00 S ATOM 0 H CYS A 48 -1.714 -21.801 -0.112 1.00 0.00 H new ATOM 0 HA CYS A 48 1.236 -21.828 -0.382 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.307 -19.605 1.222 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.317 -19.571 -0.209 1.00 0.00 H new ATOM 764 N TYR A 49 1.472 -22.006 2.214 1.00 0.00 N ATOM 765 CA TYR A 49 1.551 -22.526 3.574 1.00 0.00 C ATOM 766 C TYR A 49 2.538 -21.715 4.397 1.00 0.00 C ATOM 767 O TYR A 49 3.412 -21.057 3.845 1.00 0.00 O ATOM 768 CB TYR A 49 1.997 -23.986 3.545 1.00 0.00 C ATOM 769 CG TYR A 49 1.043 -24.786 2.690 1.00 0.00 C ATOM 770 CD1 TYR A 49 1.118 -24.703 1.294 1.00 0.00 C ATOM 771 CD2 TYR A 49 0.082 -25.606 3.291 1.00 0.00 C ATOM 772 CE1 TYR A 49 0.232 -25.442 0.500 1.00 0.00 C ATOM 773 CE2 TYR A 49 -0.804 -26.345 2.497 1.00 0.00 C ATOM 774 CZ TYR A 49 -0.728 -26.263 1.101 1.00 0.00 C ATOM 775 OH TYR A 49 -1.601 -26.991 0.318 1.00 0.00 O ATOM 0 H TYR A 49 2.347 -21.635 1.844 1.00 0.00 H new ATOM 0 HA TYR A 49 0.564 -22.453 4.030 1.00 0.00 H new ATOM 0 HB2 TYR A 49 3.009 -24.061 3.147 1.00 0.00 H new ATOM 0 HB3 TYR A 49 2.022 -24.390 4.557 1.00 0.00 H new ATOM 0 HD1 TYR A 49 1.859 -24.069 0.830 1.00 0.00 H new ATOM 0 HD2 TYR A 49 0.023 -25.669 4.368 1.00 0.00 H new ATOM 0 HE1 TYR A 49 0.290 -25.378 -0.577 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -1.546 -26.978 2.961 1.00 0.00 H new ATOM 0 HH TYR A 49 -2.202 -27.509 0.893 1.00 0.00 H new ATOM 785 N PHE A 50 2.407 -21.783 5.719 1.00 0.00 N ATOM 786 CA PHE A 50 3.317 -21.062 6.601 1.00 0.00 C ATOM 787 C PHE A 50 4.370 -22.026 7.133 1.00 0.00 C ATOM 788 O PHE A 50 4.065 -22.891 7.953 1.00 0.00 O ATOM 789 CB PHE A 50 2.575 -20.440 7.793 1.00 0.00 C ATOM 790 CG PHE A 50 1.274 -19.796 7.361 1.00 0.00 C ATOM 791 CD1 PHE A 50 1.091 -18.422 7.553 1.00 0.00 C ATOM 792 CD2 PHE A 50 0.247 -20.565 6.797 1.00 0.00 C ATOM 793 CE1 PHE A 50 -0.114 -17.815 7.180 1.00 0.00 C ATOM 794 CE2 PHE A 50 -0.957 -19.956 6.422 1.00 0.00 C ATOM 795 CZ PHE A 50 -1.136 -18.581 6.615 1.00 0.00 C ATOM 0 H PHE A 50 1.687 -22.324 6.198 1.00 0.00 H new ATOM 0 HA PHE A 50 3.779 -20.261 6.024 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.372 -21.209 8.538 1.00 0.00 H new ATOM 0 HB3 PHE A 50 3.211 -19.694 8.270 1.00 0.00 H new ATOM 0 HD1 PHE A 50 1.881 -17.829 7.990 1.00 0.00 H new ATOM 0 HD2 PHE A 50 0.384 -21.626 6.652 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -0.253 -16.754 7.329 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.748 -20.547 5.984 1.00 0.00 H new ATOM 0 HZ PHE A 50 -2.065 -18.112 6.327 1.00 0.00 H new ATOM 805 N THR A 51 5.603 -21.884 6.664 1.00 0.00 N ATOM 806 CA THR A 51 6.674 -22.769 7.115 1.00 0.00 C ATOM 807 C THR A 51 6.876 -22.638 8.621 1.00 0.00 C ATOM 808 O THR A 51 7.904 -22.141 9.080 1.00 0.00 O ATOM 809 CB THR A 51 7.983 -22.437 6.392 1.00 0.00 C ATOM 810 OG1 THR A 51 8.345 -21.092 6.666 1.00 0.00 O ATOM 811 CG2 THR A 51 7.800 -22.625 4.886 1.00 0.00 C ATOM 0 H THR A 51 5.885 -21.178 5.984 1.00 0.00 H new ATOM 0 HA THR A 51 6.388 -23.794 6.882 1.00 0.00 H new ATOM 0 HB THR A 51 8.771 -23.103 6.743 1.00 0.00 H new ATOM 0 HG1 THR A 51 8.421 -20.965 7.635 1.00 0.00 H new ATOM 0 HG21 THR A 51 8.733 -22.388 4.374 1.00 0.00 H new ATOM 0 HG22 THR A 51 7.525 -23.659 4.679 1.00 0.00 H new ATOM 0 HG23 THR A 51 7.012 -21.962 4.530 1.00 0.00 H new ATOM 819 N THR A 52 5.887 -23.091 9.387 1.00 0.00 N ATOM 820 CA THR A 52 5.966 -23.023 10.841 1.00 0.00 C ATOM 821 C THR A 52 5.409 -24.296 11.466 1.00 0.00 C ATOM 822 O THR A 52 4.202 -24.423 11.672 1.00 0.00 O ATOM 823 CB THR A 52 5.177 -21.816 11.353 1.00 0.00 C ATOM 824 OG1 THR A 52 4.210 -21.439 10.382 1.00 0.00 O ATOM 825 CG2 THR A 52 6.132 -20.648 11.607 1.00 0.00 C ATOM 0 H THR A 52 5.028 -23.506 9.027 1.00 0.00 H new ATOM 0 HA THR A 52 7.013 -22.918 11.124 1.00 0.00 H new ATOM 0 HB THR A 52 4.675 -22.078 12.284 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.813 -20.579 10.632 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.568 -19.789 11.972 1.00 0.00 H new ATOM 0 HG22 THR A 52 6.872 -20.939 12.352 1.00 0.00 H new ATOM 0 HG23 THR A 52 6.637 -20.382 10.678 1.00 0.00 H new ATOM 833 N GLY A 53 6.297 -25.238 11.765 1.00 0.00 N ATOM 834 CA GLY A 53 5.884 -26.500 12.364 1.00 0.00 C ATOM 835 C GLY A 53 7.007 -27.529 12.290 1.00 0.00 C ATOM 836 O GLY A 53 7.709 -27.538 11.292 1.00 0.00 O ATOM 837 OXT GLY A 53 7.149 -28.292 13.231 1.00 0.00 O ATOM 0 H GLY A 53 7.300 -25.152 11.603 1.00 0.00 H new ATOM 0 HA2 GLY A 53 5.601 -26.338 13.404 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.002 -26.880 11.849 1.00 0.00 H new TER 841 GLY A 53