USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 426 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ -160:sc= -0.0266 (180deg=-0.42) USER MOD Single : A 1 LYS NZ :NH3+ -161:sc= -0.0437 (180deg=-0.529) USER MOD Single : A 7 LYS NZ :NH3+ -156:sc= -0.184 (180deg=-1.31) USER MOD Single : A 13 THR OG1 : rot -150:sc= -0.212 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0161 USER MOD Single : A 21 LYS NZ :NH3+ 159:sc= -0.266 (180deg=-1.42!) USER MOD Single : A 23 ASN :FLIP amide:sc= -8.73! C(o=-9.5!,f=-8.7!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 96:sc= 0.903 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.181 K(o=-0.18,f=-1.6!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS :FLIP no HE2:sc= -2.83 F(o=-6!,f=-2.8) USER MOD Single : A 41 GLN : amide:sc= -0.189 X(o=-0.19,f=-0.62) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 161:sc= -0.0422 (180deg=-0.4) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.416 9.910 -17.759 1.00 0.00 N ATOM 2 CA LYS A 1 -9.052 8.691 -17.184 1.00 0.00 C ATOM 3 C LYS A 1 -10.207 9.101 -16.277 1.00 0.00 C ATOM 4 O LYS A 1 -10.003 9.733 -15.239 1.00 0.00 O ATOM 5 CB LYS A 1 -8.009 7.906 -16.385 1.00 0.00 C ATOM 6 CG LYS A 1 -6.974 7.313 -17.343 1.00 0.00 C ATOM 7 CD LYS A 1 -5.899 6.574 -16.544 1.00 0.00 C ATOM 8 CE LYS A 1 -4.833 6.035 -17.498 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.457 5.068 -18.446 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.877 9.652 -18.610 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.152 10.599 -18.012 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.774 10.331 -17.057 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.437 8.061 -17.986 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.520 8.560 -15.664 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.493 7.111 -15.817 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.458 6.629 -18.040 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.519 8.105 -17.938 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.444 7.247 -15.817 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.347 5.754 -15.983 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.374 6.856 -18.049 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.039 5.546 -16.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.718 4.470 -18.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.136 4.469 -17.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.953 5.589 -19.197 1.00 0.00 H new ATOM 25 N ASP A 2 -11.424 8.735 -16.677 1.00 0.00 N ATOM 26 CA ASP A 2 -12.614 9.064 -15.896 1.00 0.00 C ATOM 27 C ASP A 2 -12.885 7.984 -14.855 1.00 0.00 C ATOM 28 O ASP A 2 -13.884 8.035 -14.138 1.00 0.00 O ATOM 29 CB ASP A 2 -13.825 9.197 -16.821 1.00 0.00 C ATOM 30 CG ASP A 2 -13.977 7.935 -17.665 1.00 0.00 C ATOM 31 OD1 ASP A 2 -13.090 7.101 -17.610 1.00 0.00 O ATOM 32 OD2 ASP A 2 -14.980 7.822 -18.351 1.00 0.00 O ATOM 0 H ASP A 2 -11.611 8.213 -17.533 1.00 0.00 H new ATOM 0 HA ASP A 2 -12.441 10.011 -15.385 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -14.727 9.361 -16.232 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.705 10.065 -17.469 1.00 0.00 H new ATOM 37 N ILE A 3 -11.986 7.008 -14.777 1.00 0.00 N ATOM 38 CA ILE A 3 -12.134 5.920 -13.818 1.00 0.00 C ATOM 39 C ILE A 3 -11.818 6.403 -12.411 1.00 0.00 C ATOM 40 O ILE A 3 -10.782 7.026 -12.174 1.00 0.00 O ATOM 41 CB ILE A 3 -11.192 4.771 -14.184 1.00 0.00 C ATOM 42 CG1 ILE A 3 -11.385 4.390 -15.659 1.00 0.00 C ATOM 43 CG2 ILE A 3 -11.480 3.562 -13.292 1.00 0.00 C ATOM 44 CD1 ILE A 3 -12.859 4.068 -15.940 1.00 0.00 C ATOM 0 H ILE A 3 -11.153 6.948 -15.362 1.00 0.00 H new ATOM 0 HA ILE A 3 -13.166 5.571 -13.849 1.00 0.00 H new ATOM 0 HB ILE A 3 -10.161 5.090 -14.031 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -11.057 5.209 -16.299 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.765 3.527 -15.902 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -10.807 2.746 -13.556 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -11.327 3.835 -12.248 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -12.512 3.242 -13.435 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -12.979 3.800 -16.990 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -13.175 3.234 -15.314 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -13.471 4.942 -15.716 1.00 0.00 H new ATOM 56 N ASP A 4 -12.719 6.114 -11.478 1.00 0.00 N ATOM 57 CA ASP A 4 -12.526 6.522 -10.094 1.00 0.00 C ATOM 58 C ASP A 4 -11.272 5.872 -9.525 1.00 0.00 C ATOM 59 O ASP A 4 -10.488 6.515 -8.827 1.00 0.00 O ATOM 60 CB ASP A 4 -13.740 6.123 -9.253 1.00 0.00 C ATOM 61 CG ASP A 4 -13.607 6.681 -7.840 1.00 0.00 C ATOM 62 OD1 ASP A 4 -12.504 7.040 -7.466 1.00 0.00 O ATOM 63 OD2 ASP A 4 -14.614 6.743 -7.152 1.00 0.00 O ATOM 0 H ASP A 4 -13.584 5.602 -11.654 1.00 0.00 H new ATOM 0 HA ASP A 4 -12.411 7.605 -10.063 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -14.652 6.499 -9.716 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -13.825 5.037 -9.217 1.00 0.00 H new ATOM 68 N GLY A 5 -11.083 4.591 -9.833 1.00 0.00 N ATOM 69 CA GLY A 5 -9.915 3.865 -9.351 1.00 0.00 C ATOM 70 C GLY A 5 -9.658 4.164 -7.887 1.00 0.00 C ATOM 71 O GLY A 5 -8.756 4.930 -7.547 1.00 0.00 O ATOM 0 H GLY A 5 -11.719 4.040 -10.409 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -10.066 2.794 -9.486 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -9.041 4.141 -9.941 1.00 0.00 H new ATOM 75 N ARG A 6 -10.466 3.568 -7.023 1.00 0.00 N ATOM 76 CA ARG A 6 -10.340 3.779 -5.586 1.00 0.00 C ATOM 77 C ARG A 6 -10.308 2.447 -4.837 1.00 0.00 C ATOM 78 O ARG A 6 -10.778 2.351 -3.703 1.00 0.00 O ATOM 79 CB ARG A 6 -11.514 4.637 -5.106 1.00 0.00 C ATOM 80 CG ARG A 6 -12.813 4.224 -5.814 1.00 0.00 C ATOM 81 CD ARG A 6 -13.115 2.749 -5.554 1.00 0.00 C ATOM 82 NE ARG A 6 -14.506 2.459 -5.883 1.00 0.00 N ATOM 83 CZ ARG A 6 -15.476 2.611 -4.985 1.00 0.00 C ATOM 84 NH1 ARG A 6 -15.193 3.018 -3.778 1.00 0.00 N ATOM 85 NH2 ARG A 6 -16.710 2.351 -5.312 1.00 0.00 N ATOM 0 H ARG A 6 -11.218 2.933 -7.291 1.00 0.00 H new ATOM 0 HA ARG A 6 -9.401 4.293 -5.380 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -11.632 4.530 -4.028 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -11.306 5.689 -5.301 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -13.640 4.839 -5.459 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -12.722 4.400 -6.886 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -12.453 2.123 -6.152 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -12.922 2.509 -4.508 1.00 0.00 H new ATOM 0 HE ARG A 6 -14.740 2.133 -6.821 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -14.227 3.220 -3.521 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -15.938 3.134 -3.091 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -16.931 2.031 -6.255 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -17.455 2.467 -4.625 1.00 0.00 H new ATOM 99 N LYS A 7 -9.759 1.413 -5.484 1.00 0.00 N ATOM 100 CA LYS A 7 -9.678 0.078 -4.877 1.00 0.00 C ATOM 101 C LYS A 7 -8.221 -0.396 -4.799 1.00 0.00 C ATOM 102 O LYS A 7 -7.403 -0.032 -5.646 1.00 0.00 O ATOM 103 CB LYS A 7 -10.485 -0.922 -5.720 1.00 0.00 C ATOM 104 CG LYS A 7 -10.106 -0.801 -7.216 1.00 0.00 C ATOM 105 CD LYS A 7 -11.045 0.180 -7.936 1.00 0.00 C ATOM 106 CE LYS A 7 -10.788 0.113 -9.444 1.00 0.00 C ATOM 107 NZ LYS A 7 -9.333 0.297 -9.707 1.00 0.00 N ATOM 0 H LYS A 7 -9.366 1.473 -6.423 1.00 0.00 H new ATOM 0 HA LYS A 7 -10.087 0.134 -3.868 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -10.295 -1.937 -5.372 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.552 -0.736 -5.593 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.075 -0.460 -7.309 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -10.162 -1.781 -7.691 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -12.084 -0.069 -7.721 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -10.879 1.194 -7.572 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.122 -0.847 -9.839 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -11.362 0.885 -9.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.197 0.654 -10.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.941 0.981 -9.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.843 -0.614 -9.602 1.00 0.00 H new ATOM 121 N PRO A 8 -7.882 -1.207 -3.818 1.00 0.00 N ATOM 122 CA PRO A 8 -6.493 -1.743 -3.664 1.00 0.00 C ATOM 123 C PRO A 8 -6.070 -2.594 -4.866 1.00 0.00 C ATOM 124 O PRO A 8 -6.913 -3.144 -5.576 1.00 0.00 O ATOM 125 CB PRO A 8 -6.551 -2.582 -2.370 1.00 0.00 C ATOM 126 CG PRO A 8 -8.003 -2.855 -2.128 1.00 0.00 C ATOM 127 CD PRO A 8 -8.771 -1.693 -2.746 1.00 0.00 C ATOM 0 HA PRO A 8 -5.751 -0.946 -3.611 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.991 -3.511 -2.480 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.110 -2.041 -1.533 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.300 -3.801 -2.581 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.210 -2.933 -1.061 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.734 -2.017 -3.142 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.974 -0.913 -2.012 1.00 0.00 H new ATOM 135 N LEU A 9 -4.757 -2.680 -5.092 1.00 0.00 N ATOM 136 CA LEU A 9 -4.221 -3.452 -6.222 1.00 0.00 C ATOM 137 C LEU A 9 -3.089 -4.372 -5.752 1.00 0.00 C ATOM 138 O LEU A 9 -2.078 -3.899 -5.236 1.00 0.00 O ATOM 139 CB LEU A 9 -3.684 -2.478 -7.283 1.00 0.00 C ATOM 140 CG LEU A 9 -3.606 -3.167 -8.659 1.00 0.00 C ATOM 141 CD1 LEU A 9 -3.186 -2.142 -9.719 1.00 0.00 C ATOM 142 CD2 LEU A 9 -2.588 -4.321 -8.629 1.00 0.00 C ATOM 0 H LEU A 9 -4.048 -2.229 -4.514 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.016 -4.066 -6.645 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.332 -1.604 -7.344 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.696 -2.122 -6.991 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.587 -3.573 -8.904 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.130 -2.628 -10.693 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.919 -1.336 -9.757 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.209 -1.732 -9.462 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.547 -4.795 -9.609 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.603 -3.931 -8.373 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.892 -5.055 -7.883 1.00 0.00 H new ATOM 154 N LEU A 10 -3.252 -5.678 -5.954 1.00 0.00 N ATOM 155 CA LEU A 10 -2.220 -6.647 -5.565 1.00 0.00 C ATOM 156 C LEU A 10 -1.268 -6.840 -6.742 1.00 0.00 C ATOM 157 O LEU A 10 -1.707 -7.086 -7.865 1.00 0.00 O ATOM 158 CB LEU A 10 -2.879 -7.981 -5.183 1.00 0.00 C ATOM 159 CG LEU A 10 -1.936 -8.826 -4.311 1.00 0.00 C ATOM 160 CD1 LEU A 10 -2.694 -10.059 -3.804 1.00 0.00 C ATOM 161 CD2 LEU A 10 -0.693 -9.263 -5.110 1.00 0.00 C ATOM 0 H LEU A 10 -4.081 -6.091 -6.381 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.664 -6.280 -4.702 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.808 -7.792 -4.645 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.141 -8.534 -6.085 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.599 -8.224 -3.467 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.032 -10.664 -3.184 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.553 -9.741 -3.213 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.037 -10.650 -4.653 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.041 -9.859 -4.472 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.003 -9.858 -5.969 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.154 -8.381 -5.456 1.00 0.00 H new ATOM 173 N ILE A 11 0.038 -6.705 -6.496 1.00 0.00 N ATOM 174 CA ILE A 11 1.028 -6.840 -7.567 1.00 0.00 C ATOM 175 C ILE A 11 1.699 -8.205 -7.516 1.00 0.00 C ATOM 176 O ILE A 11 1.894 -8.850 -8.546 1.00 0.00 O ATOM 177 CB ILE A 11 2.070 -5.719 -7.441 1.00 0.00 C ATOM 178 CG1 ILE A 11 2.443 -5.527 -5.962 1.00 0.00 C ATOM 179 CG2 ILE A 11 1.491 -4.408 -7.983 1.00 0.00 C ATOM 180 CD1 ILE A 11 3.631 -4.557 -5.835 1.00 0.00 C ATOM 0 H ILE A 11 0.431 -6.505 -5.576 1.00 0.00 H new ATOM 0 HA ILE A 11 0.524 -6.755 -8.530 1.00 0.00 H new ATOM 0 HB ILE A 11 2.956 -5.992 -8.014 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.587 -5.139 -5.411 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.700 -6.488 -5.516 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.235 -3.616 -7.891 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.224 -4.535 -9.032 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.602 -4.139 -7.412 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.886 -4.429 -4.783 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.490 -4.962 -6.370 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.360 -3.592 -6.262 1.00 0.00 H new ATOM 192 N GLY A 12 2.045 -8.639 -6.315 1.00 0.00 N ATOM 193 CA GLY A 12 2.687 -9.929 -6.141 1.00 0.00 C ATOM 194 C GLY A 12 2.836 -10.260 -4.669 1.00 0.00 C ATOM 195 O GLY A 12 1.967 -9.943 -3.856 1.00 0.00 O ATOM 0 H GLY A 12 1.893 -8.119 -5.451 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.099 -10.703 -6.635 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.667 -9.920 -6.618 1.00 0.00 H new ATOM 199 N THR A 13 3.949 -10.898 -4.332 1.00 0.00 N ATOM 200 CA THR A 13 4.227 -11.279 -2.952 1.00 0.00 C ATOM 201 C THR A 13 5.175 -10.277 -2.309 1.00 0.00 C ATOM 202 O THR A 13 5.832 -9.498 -2.999 1.00 0.00 O ATOM 203 CB THR A 13 4.860 -12.671 -2.910 1.00 0.00 C ATOM 204 OG1 THR A 13 6.233 -12.576 -3.254 1.00 0.00 O ATOM 205 CG2 THR A 13 4.146 -13.587 -3.902 1.00 0.00 C ATOM 0 H THR A 13 4.676 -11.163 -4.996 1.00 0.00 H new ATOM 0 HA THR A 13 3.287 -11.290 -2.401 1.00 0.00 H new ATOM 0 HB THR A 13 4.765 -13.083 -1.905 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.521 -13.408 -3.685 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.598 -14.579 -3.872 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.092 -13.660 -3.636 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.239 -13.177 -4.908 1.00 0.00 H new ATOM 213 N CYS A 14 5.246 -10.307 -0.986 1.00 0.00 N ATOM 214 CA CYS A 14 6.127 -9.399 -0.266 1.00 0.00 C ATOM 215 C CYS A 14 7.578 -9.837 -0.419 1.00 0.00 C ATOM 216 O CYS A 14 8.472 -9.293 0.227 1.00 0.00 O ATOM 217 CB CYS A 14 5.747 -9.373 1.213 1.00 0.00 C ATOM 218 SG CYS A 14 6.702 -8.093 2.062 1.00 0.00 S ATOM 0 H CYS A 14 4.711 -10.943 -0.395 1.00 0.00 H new ATOM 0 HA CYS A 14 6.017 -8.398 -0.684 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.680 -9.177 1.321 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.940 -10.346 1.666 1.00 0.00 H new ATOM 223 N ILE A 15 7.806 -10.833 -1.277 1.00 0.00 N ATOM 224 CA ILE A 15 9.155 -11.345 -1.508 1.00 0.00 C ATOM 225 C ILE A 15 9.798 -10.639 -2.693 1.00 0.00 C ATOM 226 O ILE A 15 10.967 -10.257 -2.644 1.00 0.00 O ATOM 227 CB ILE A 15 9.098 -12.848 -1.776 1.00 0.00 C ATOM 228 CG1 ILE A 15 8.566 -13.558 -0.530 1.00 0.00 C ATOM 229 CG2 ILE A 15 10.503 -13.363 -2.099 1.00 0.00 C ATOM 230 CD1 ILE A 15 8.273 -15.024 -0.860 1.00 0.00 C ATOM 0 H ILE A 15 7.078 -11.298 -1.820 1.00 0.00 H new ATOM 0 HA ILE A 15 9.756 -11.156 -0.619 1.00 0.00 H new ATOM 0 HB ILE A 15 8.439 -13.047 -2.621 1.00 0.00 H new ATOM 0 HG12 ILE A 15 9.297 -13.495 0.276 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.659 -13.066 -0.178 1.00 0.00 H new ATOM 0 HG21 ILE A 15 10.462 -14.435 -2.290 1.00 0.00 H new ATOM 0 HG22 ILE A 15 10.884 -12.851 -2.983 1.00 0.00 H new ATOM 0 HG23 ILE A 15 11.164 -13.170 -1.254 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.894 -15.528 0.029 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.527 -15.076 -1.653 1.00 0.00 H new ATOM 0 HD13 ILE A 15 9.189 -15.513 -1.191 1.00 0.00 H new ATOM 242 N GLU A 16 9.022 -10.470 -3.762 1.00 0.00 N ATOM 243 CA GLU A 16 9.518 -9.811 -4.966 1.00 0.00 C ATOM 244 C GLU A 16 9.306 -8.303 -4.880 1.00 0.00 C ATOM 245 O GLU A 16 9.847 -7.541 -5.681 1.00 0.00 O ATOM 246 CB GLU A 16 8.809 -10.375 -6.197 1.00 0.00 C ATOM 247 CG GLU A 16 7.310 -10.472 -5.930 1.00 0.00 C ATOM 248 CD GLU A 16 6.574 -10.831 -7.216 1.00 0.00 C ATOM 249 OE1 GLU A 16 7.008 -10.384 -8.266 1.00 0.00 O ATOM 250 OE2 GLU A 16 5.594 -11.551 -7.133 1.00 0.00 O ATOM 0 H GLU A 16 8.052 -10.779 -3.818 1.00 0.00 H new ATOM 0 HA GLU A 16 10.588 -10.002 -5.052 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.993 -9.735 -7.060 1.00 0.00 H new ATOM 0 HB3 GLU A 16 9.209 -11.360 -6.439 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.116 -11.226 -5.167 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.939 -9.523 -5.542 1.00 0.00 H new ATOM 257 N PHE A 17 8.518 -7.875 -3.891 1.00 0.00 N ATOM 258 CA PHE A 17 8.236 -6.454 -3.685 1.00 0.00 C ATOM 259 C PHE A 17 8.639 -6.018 -2.277 1.00 0.00 C ATOM 260 O PHE A 17 7.795 -5.914 -1.386 1.00 0.00 O ATOM 261 CB PHE A 17 6.746 -6.182 -3.899 1.00 0.00 C ATOM 262 CG PHE A 17 6.446 -6.260 -5.376 1.00 0.00 C ATOM 263 CD1 PHE A 17 6.989 -5.307 -6.244 1.00 0.00 C ATOM 264 CD2 PHE A 17 5.657 -7.296 -5.883 1.00 0.00 C ATOM 265 CE1 PHE A 17 6.741 -5.387 -7.615 1.00 0.00 C ATOM 266 CE2 PHE A 17 5.412 -7.381 -7.256 1.00 0.00 C ATOM 267 CZ PHE A 17 5.953 -6.425 -8.125 1.00 0.00 C ATOM 0 H PHE A 17 8.064 -8.494 -3.220 1.00 0.00 H new ATOM 0 HA PHE A 17 8.819 -5.882 -4.407 1.00 0.00 H new ATOM 0 HB2 PHE A 17 6.147 -6.911 -3.353 1.00 0.00 H new ATOM 0 HB3 PHE A 17 6.482 -5.198 -3.512 1.00 0.00 H new ATOM 0 HD1 PHE A 17 7.601 -4.508 -5.853 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.236 -8.031 -5.213 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.157 -4.647 -8.283 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.805 -8.184 -7.647 1.00 0.00 H new ATOM 0 HZ PHE A 17 5.762 -6.489 -9.186 1.00 0.00 H new ATOM 277 N PRO A 18 9.902 -5.747 -2.067 1.00 0.00 N ATOM 278 CA PRO A 18 10.421 -5.291 -0.741 1.00 0.00 C ATOM 279 C PRO A 18 9.576 -4.147 -0.176 1.00 0.00 C ATOM 280 O PRO A 18 8.761 -3.569 -0.883 1.00 0.00 O ATOM 281 CB PRO A 18 11.854 -4.838 -1.054 1.00 0.00 C ATOM 282 CG PRO A 18 12.258 -5.646 -2.247 1.00 0.00 C ATOM 283 CD PRO A 18 10.981 -5.863 -3.064 1.00 0.00 C ATOM 0 HA PRO A 18 10.385 -6.070 0.021 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.893 -3.770 -1.268 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.519 -5.019 -0.210 1.00 0.00 H new ATOM 0 HG2 PRO A 18 13.013 -5.123 -2.835 1.00 0.00 H new ATOM 0 HG3 PRO A 18 12.693 -6.598 -1.944 1.00 0.00 H new ATOM 0 HD2 PRO A 18 10.879 -5.117 -3.852 1.00 0.00 H new ATOM 0 HD3 PRO A 18 10.976 -6.840 -3.547 1.00 0.00 H new ATOM 291 N THR A 19 9.752 -3.848 1.107 1.00 0.00 N ATOM 292 CA THR A 19 8.960 -2.799 1.748 1.00 0.00 C ATOM 293 C THR A 19 8.939 -1.518 0.912 1.00 0.00 C ATOM 294 O THR A 19 7.871 -0.981 0.612 1.00 0.00 O ATOM 295 CB THR A 19 9.554 -2.489 3.129 1.00 0.00 C ATOM 296 OG1 THR A 19 9.772 -3.704 3.834 1.00 0.00 O ATOM 297 CG2 THR A 19 8.596 -1.601 3.922 1.00 0.00 C ATOM 0 H THR A 19 10.426 -4.309 1.718 1.00 0.00 H new ATOM 0 HA THR A 19 7.936 -3.160 1.843 1.00 0.00 H new ATOM 0 HB THR A 19 10.502 -1.965 3.002 1.00 0.00 H new ATOM 0 HG1 THR A 19 10.153 -3.507 4.715 1.00 0.00 H new ATOM 0 HG21 THR A 19 9.025 -1.386 4.901 1.00 0.00 H new ATOM 0 HG22 THR A 19 8.435 -0.667 3.383 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.644 -2.116 4.049 1.00 0.00 H new ATOM 305 N GLU A 20 10.115 -1.033 0.542 1.00 0.00 N ATOM 306 CA GLU A 20 10.222 0.189 -0.254 1.00 0.00 C ATOM 307 C GLU A 20 9.545 0.035 -1.620 1.00 0.00 C ATOM 308 O GLU A 20 8.693 0.838 -1.988 1.00 0.00 O ATOM 309 CB GLU A 20 11.708 0.562 -0.447 1.00 0.00 C ATOM 310 CG GLU A 20 12.567 -0.712 -0.416 1.00 0.00 C ATOM 311 CD GLU A 20 12.918 -1.079 1.026 1.00 0.00 C ATOM 312 OE1 GLU A 20 13.277 -0.185 1.773 1.00 0.00 O ATOM 313 OE2 GLU A 20 12.818 -2.248 1.360 1.00 0.00 O ATOM 0 H GLU A 20 11.009 -1.463 0.778 1.00 0.00 H new ATOM 0 HA GLU A 20 9.710 0.985 0.287 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.843 1.081 -1.396 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.027 1.247 0.339 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.028 -1.534 -0.887 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.480 -0.558 -0.992 1.00 0.00 H new ATOM 320 N LYS A 21 9.949 -0.980 -2.382 1.00 0.00 N ATOM 321 CA LYS A 21 9.393 -1.186 -3.712 1.00 0.00 C ATOM 322 C LYS A 21 7.884 -1.343 -3.651 1.00 0.00 C ATOM 323 O LYS A 21 7.149 -0.764 -4.448 1.00 0.00 O ATOM 324 CB LYS A 21 10.032 -2.451 -4.328 1.00 0.00 C ATOM 325 CG LYS A 21 10.663 -2.124 -5.689 1.00 0.00 C ATOM 326 CD LYS A 21 11.469 -3.325 -6.197 1.00 0.00 C ATOM 327 CE LYS A 21 10.542 -4.356 -6.832 1.00 0.00 C ATOM 328 NZ LYS A 21 9.748 -3.717 -7.919 1.00 0.00 N ATOM 0 H LYS A 21 10.652 -1.664 -2.103 1.00 0.00 H new ATOM 0 HA LYS A 21 9.614 -0.316 -4.330 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.791 -2.848 -3.654 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.276 -3.227 -4.448 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.884 -1.868 -6.408 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.312 -1.253 -5.598 1.00 0.00 H new ATOM 0 HD2 LYS A 21 12.208 -2.993 -6.926 1.00 0.00 H new ATOM 0 HD3 LYS A 21 12.017 -3.779 -5.371 1.00 0.00 H new ATOM 0 HE2 LYS A 21 11.125 -5.185 -7.234 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.874 -4.772 -6.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.398 -4.449 -8.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.942 -3.206 -7.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.350 -3.049 -8.442 1.00 0.00 H new ATOM 342 N CYS A 22 7.437 -2.149 -2.716 1.00 0.00 N ATOM 343 CA CYS A 22 6.027 -2.407 -2.562 1.00 0.00 C ATOM 344 C CYS A 22 5.221 -1.113 -2.566 1.00 0.00 C ATOM 345 O CYS A 22 4.410 -0.870 -3.463 1.00 0.00 O ATOM 346 CB CYS A 22 5.797 -3.157 -1.255 1.00 0.00 C ATOM 347 SG CYS A 22 4.133 -3.854 -1.236 1.00 0.00 S ATOM 0 H CYS A 22 8.033 -2.638 -2.049 1.00 0.00 H new ATOM 0 HA CYS A 22 5.691 -3.011 -3.405 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.535 -3.951 -1.146 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.928 -2.482 -0.409 1.00 0.00 H new ATOM 352 N ASN A 23 5.445 -0.291 -1.549 1.00 0.00 N ATOM 353 CA ASN A 23 4.733 0.967 -1.437 1.00 0.00 C ATOM 354 C ASN A 23 5.075 1.882 -2.594 1.00 0.00 C ATOM 355 O ASN A 23 4.187 2.426 -3.238 1.00 0.00 O ATOM 356 CB ASN A 23 5.104 1.647 -0.121 1.00 0.00 C ATOM 357 CG ASN A 23 6.572 2.027 -0.149 1.00 0.00 C ATOM 358 OD1 ASN A 23 6.935 3.100 -0.782 1.00 0.00 O flip ATOM 359 ND2 ASN A 23 7.408 1.330 0.424 1.00 0.00 N flip ATOM 0 H ASN A 23 6.110 -0.474 -0.797 1.00 0.00 H new ATOM 0 HA ASN A 23 3.662 0.764 -1.460 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.490 2.535 0.029 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.906 0.977 0.716 1.00 0.00 H new ATOM 0 HD21 ASN A 23 7.116 0.488 0.920 1.00 0.00 H new ATOM 0 HD22 ASN A 23 8.393 1.594 0.403 1.00 0.00 H new ATOM 366 N LYS A 24 6.358 2.033 -2.878 1.00 0.00 N ATOM 367 CA LYS A 24 6.776 2.892 -3.974 1.00 0.00 C ATOM 368 C LYS A 24 5.952 2.595 -5.210 1.00 0.00 C ATOM 369 O LYS A 24 5.527 3.499 -5.910 1.00 0.00 O ATOM 370 CB LYS A 24 8.252 2.652 -4.284 1.00 0.00 C ATOM 371 CG LYS A 24 9.132 3.418 -3.299 1.00 0.00 C ATOM 372 CD LYS A 24 10.603 3.089 -3.566 1.00 0.00 C ATOM 373 CE LYS A 24 11.483 3.815 -2.550 1.00 0.00 C ATOM 374 NZ LYS A 24 12.911 3.463 -2.791 1.00 0.00 N ATOM 0 H LYS A 24 7.119 1.579 -2.373 1.00 0.00 H new ATOM 0 HA LYS A 24 6.627 3.932 -3.682 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.474 1.586 -4.228 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.473 2.970 -5.303 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.964 4.490 -3.402 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.868 3.151 -2.276 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.764 2.013 -3.498 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.875 3.389 -4.578 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.343 4.893 -2.636 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.194 3.536 -1.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 13.512 3.956 -2.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.037 2.436 -2.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 13.182 3.751 -3.753 1.00 0.00 H new ATOM 388 N THR A 25 5.723 1.327 -5.465 1.00 0.00 N ATOM 389 CA THR A 25 4.956 0.940 -6.629 1.00 0.00 C ATOM 390 C THR A 25 3.541 1.501 -6.559 1.00 0.00 C ATOM 391 O THR A 25 3.017 2.020 -7.546 1.00 0.00 O ATOM 392 CB THR A 25 4.898 -0.581 -6.730 1.00 0.00 C ATOM 393 OG1 THR A 25 6.207 -1.122 -6.591 1.00 0.00 O ATOM 394 CG2 THR A 25 4.315 -0.985 -8.084 1.00 0.00 C ATOM 0 H THR A 25 6.053 0.552 -4.889 1.00 0.00 H new ATOM 0 HA THR A 25 5.448 1.347 -7.513 1.00 0.00 H new ATOM 0 HB THR A 25 4.263 -0.970 -5.934 1.00 0.00 H new ATOM 0 HG1 THR A 25 6.351 -1.396 -5.661 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.275 -2.072 -8.153 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.309 -0.578 -8.183 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.945 -0.594 -8.883 1.00 0.00 H new ATOM 402 N CYS A 26 2.930 1.405 -5.384 1.00 0.00 N ATOM 403 CA CYS A 26 1.575 1.919 -5.202 1.00 0.00 C ATOM 404 C CYS A 26 1.577 3.434 -5.341 1.00 0.00 C ATOM 405 O CYS A 26 0.620 4.035 -5.813 1.00 0.00 O ATOM 406 CB CYS A 26 1.078 1.531 -3.808 1.00 0.00 C ATOM 407 SG CYS A 26 -0.453 2.426 -3.380 1.00 0.00 S ATOM 0 H CYS A 26 3.343 0.982 -4.553 1.00 0.00 H new ATOM 0 HA CYS A 26 0.917 1.494 -5.959 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.897 0.457 -3.770 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.849 1.751 -3.070 1.00 0.00 H new ATOM 412 N ILE A 27 2.675 4.031 -4.929 1.00 0.00 N ATOM 413 CA ILE A 27 2.828 5.471 -4.988 1.00 0.00 C ATOM 414 C ILE A 27 2.871 5.940 -6.428 1.00 0.00 C ATOM 415 O ILE A 27 2.317 6.982 -6.777 1.00 0.00 O ATOM 416 CB ILE A 27 4.103 5.879 -4.242 1.00 0.00 C ATOM 417 CG1 ILE A 27 4.058 5.289 -2.805 1.00 0.00 C ATOM 418 CG2 ILE A 27 4.208 7.411 -4.210 1.00 0.00 C ATOM 419 CD1 ILE A 27 3.574 6.322 -1.788 1.00 0.00 C ATOM 0 H ILE A 27 3.482 3.538 -4.546 1.00 0.00 H new ATOM 0 HA ILE A 27 1.972 5.945 -4.508 1.00 0.00 H new ATOM 0 HB ILE A 27 4.984 5.488 -4.752 1.00 0.00 H new ATOM 0 HG12 ILE A 27 3.397 4.423 -2.787 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.051 4.938 -2.524 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.115 7.703 -3.680 1.00 0.00 H new ATOM 0 HG22 ILE A 27 4.245 7.795 -5.230 1.00 0.00 H new ATOM 0 HG23 ILE A 27 3.339 7.825 -3.698 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.555 5.874 -0.795 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.250 7.177 -1.788 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.571 6.653 -2.055 1.00 0.00 H new ATOM 431 N GLU A 28 3.547 5.160 -7.257 1.00 0.00 N ATOM 432 CA GLU A 28 3.681 5.495 -8.659 1.00 0.00 C ATOM 433 C GLU A 28 2.323 5.473 -9.338 1.00 0.00 C ATOM 434 O GLU A 28 2.043 6.279 -10.227 1.00 0.00 O ATOM 435 CB GLU A 28 4.614 4.490 -9.338 1.00 0.00 C ATOM 436 CG GLU A 28 6.014 4.587 -8.718 1.00 0.00 C ATOM 437 CD GLU A 28 6.803 5.746 -9.325 1.00 0.00 C ATOM 438 OE1 GLU A 28 6.466 6.170 -10.419 1.00 0.00 O ATOM 439 OE2 GLU A 28 7.739 6.193 -8.683 1.00 0.00 O ATOM 0 H GLU A 28 4.009 4.294 -6.981 1.00 0.00 H new ATOM 0 HA GLU A 28 4.100 6.498 -8.745 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.223 3.479 -9.221 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.664 4.691 -10.408 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.929 4.725 -7.640 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.552 3.653 -8.878 1.00 0.00 H new ATOM 446 N SER A 29 1.481 4.546 -8.907 1.00 0.00 N ATOM 447 CA SER A 29 0.146 4.416 -9.467 1.00 0.00 C ATOM 448 C SER A 29 -0.704 5.626 -9.093 1.00 0.00 C ATOM 449 O SER A 29 -1.881 5.698 -9.438 1.00 0.00 O ATOM 450 CB SER A 29 -0.516 3.142 -8.951 1.00 0.00 C ATOM 451 OG SER A 29 0.138 2.012 -9.511 1.00 0.00 O ATOM 0 H SER A 29 1.699 3.873 -8.172 1.00 0.00 H new ATOM 0 HA SER A 29 0.228 4.363 -10.553 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.462 3.106 -7.863 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.573 3.134 -9.218 1.00 0.00 H new ATOM 0 HG SER A 29 -0.284 1.192 -9.180 1.00 0.00 H new ATOM 457 N ASN A 30 -0.088 6.566 -8.379 1.00 0.00 N ATOM 458 CA ASN A 30 -0.774 7.781 -7.945 1.00 0.00 C ATOM 459 C ASN A 30 -1.669 7.495 -6.742 1.00 0.00 C ATOM 460 O ASN A 30 -2.571 8.274 -6.433 1.00 0.00 O ATOM 461 CB ASN A 30 -1.617 8.362 -9.098 1.00 0.00 C ATOM 462 CG ASN A 30 -1.833 9.860 -8.898 1.00 0.00 C ATOM 463 OD1 ASN A 30 -0.950 10.556 -8.398 1.00 0.00 O ATOM 464 ND2 ASN A 30 -2.963 10.402 -9.268 1.00 0.00 N ATOM 0 H ASN A 30 0.888 6.509 -8.088 1.00 0.00 H new ATOM 0 HA ASN A 30 -0.019 8.511 -7.653 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.115 8.184 -10.049 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.579 7.853 -9.146 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.114 11.403 -9.142 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.694 9.824 -9.682 1.00 0.00 H new ATOM 471 N PHE A 31 -1.422 6.374 -6.059 1.00 0.00 N ATOM 472 CA PHE A 31 -2.219 6.005 -4.895 1.00 0.00 C ATOM 473 C PHE A 31 -1.521 6.452 -3.606 1.00 0.00 C ATOM 474 O PHE A 31 -0.572 7.235 -3.639 1.00 0.00 O ATOM 475 CB PHE A 31 -2.430 4.487 -4.897 1.00 0.00 C ATOM 476 CG PHE A 31 -3.643 4.112 -5.726 1.00 0.00 C ATOM 477 CD1 PHE A 31 -3.815 4.651 -7.008 1.00 0.00 C ATOM 478 CD2 PHE A 31 -4.594 3.222 -5.210 1.00 0.00 C ATOM 479 CE1 PHE A 31 -4.935 4.301 -7.771 1.00 0.00 C ATOM 480 CE2 PHE A 31 -5.714 2.872 -5.973 1.00 0.00 C ATOM 481 CZ PHE A 31 -5.884 3.413 -7.253 1.00 0.00 C ATOM 0 H PHE A 31 -0.681 5.713 -6.293 1.00 0.00 H new ATOM 0 HA PHE A 31 -3.187 6.504 -4.942 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.544 3.993 -5.296 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.559 4.132 -3.875 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -3.083 5.337 -7.408 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -4.463 2.805 -4.222 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -5.067 4.716 -8.759 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.446 2.185 -5.575 1.00 0.00 H new ATOM 0 HZ PHE A 31 -6.749 3.144 -7.841 1.00 0.00 H new ATOM 491 N ALA A 32 -2.017 5.957 -2.475 1.00 0.00 N ATOM 492 CA ALA A 32 -1.457 6.318 -1.171 1.00 0.00 C ATOM 493 C ALA A 32 -0.135 5.609 -0.899 1.00 0.00 C ATOM 494 O ALA A 32 0.859 6.234 -0.533 1.00 0.00 O ATOM 495 CB ALA A 32 -2.455 5.973 -0.064 1.00 0.00 C ATOM 0 H ALA A 32 -2.802 5.307 -2.432 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.265 7.391 -1.184 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -2.033 6.244 0.904 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -3.381 6.526 -0.224 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -2.663 4.903 -0.082 1.00 0.00 H new ATOM 501 N GLY A 33 -0.149 4.295 -1.063 1.00 0.00 N ATOM 502 CA GLY A 33 1.027 3.477 -0.822 1.00 0.00 C ATOM 503 C GLY A 33 0.618 2.019 -0.668 1.00 0.00 C ATOM 504 O GLY A 33 -0.555 1.685 -0.800 1.00 0.00 O ATOM 0 H GLY A 33 -0.970 3.770 -1.365 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.730 3.582 -1.649 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.540 3.817 0.078 1.00 0.00 H new ATOM 508 N GLY A 34 1.580 1.150 -0.403 1.00 0.00 N ATOM 509 CA GLY A 34 1.290 -0.275 -0.256 1.00 0.00 C ATOM 510 C GLY A 34 2.149 -0.894 0.831 1.00 0.00 C ATOM 511 O GLY A 34 3.083 -0.270 1.327 1.00 0.00 O ATOM 0 H GLY A 34 2.562 1.399 -0.285 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.236 -0.413 -0.014 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.470 -0.786 -1.202 1.00 0.00 H new ATOM 515 N LYS A 35 1.820 -2.120 1.209 1.00 0.00 N ATOM 516 CA LYS A 35 2.568 -2.800 2.254 1.00 0.00 C ATOM 517 C LYS A 35 2.381 -4.308 2.156 1.00 0.00 C ATOM 518 O LYS A 35 1.719 -4.805 1.245 1.00 0.00 O ATOM 519 CB LYS A 35 2.086 -2.294 3.618 1.00 0.00 C ATOM 520 CG LYS A 35 0.695 -2.888 3.944 1.00 0.00 C ATOM 521 CD LYS A 35 -0.135 -1.880 4.741 1.00 0.00 C ATOM 522 CE LYS A 35 0.566 -1.572 6.064 1.00 0.00 C ATOM 523 NZ LYS A 35 -0.370 -0.837 6.961 1.00 0.00 N ATOM 0 H LYS A 35 1.050 -2.659 0.813 1.00 0.00 H new ATOM 0 HA LYS A 35 3.630 -2.585 2.135 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.800 -2.575 4.392 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.033 -1.205 3.613 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.177 -3.148 3.021 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.809 -3.809 4.516 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.265 -0.964 4.165 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.130 -2.282 4.930 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.892 -2.497 6.540 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.460 -0.974 5.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.106 -0.627 7.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.660 0.052 6.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.210 -1.423 7.142 1.00 0.00 H new ATOM 537 N CYS A 36 2.960 -5.028 3.113 1.00 0.00 N ATOM 538 CA CYS A 36 2.853 -6.483 3.148 1.00 0.00 C ATOM 539 C CYS A 36 1.852 -6.905 4.218 1.00 0.00 C ATOM 540 O CYS A 36 2.027 -6.601 5.398 1.00 0.00 O ATOM 541 CB CYS A 36 4.222 -7.089 3.464 1.00 0.00 C ATOM 542 SG CYS A 36 5.417 -6.546 2.219 1.00 0.00 S ATOM 0 H CYS A 36 3.508 -4.627 3.874 1.00 0.00 H new ATOM 0 HA CYS A 36 2.511 -6.839 2.176 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.549 -6.781 4.457 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.158 -8.177 3.473 1.00 0.00 H new ATOM 547 N VAL A 37 0.796 -7.600 3.797 1.00 0.00 N ATOM 548 CA VAL A 37 -0.239 -8.058 4.726 1.00 0.00 C ATOM 549 C VAL A 37 -0.573 -9.520 4.462 1.00 0.00 C ATOM 550 O VAL A 37 -0.236 -10.060 3.410 1.00 0.00 O ATOM 551 CB VAL A 37 -1.509 -7.220 4.560 1.00 0.00 C ATOM 552 CG1 VAL A 37 -1.184 -5.736 4.745 1.00 0.00 C ATOM 553 CG2 VAL A 37 -2.095 -7.451 3.164 1.00 0.00 C ATOM 0 H VAL A 37 0.634 -7.858 2.824 1.00 0.00 H new ATOM 0 HA VAL A 37 0.140 -7.947 5.742 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.237 -7.520 5.313 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -2.093 -5.147 4.625 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.776 -5.575 5.743 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.451 -5.428 3.999 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -2.999 -6.854 3.046 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.365 -7.157 2.410 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.338 -8.506 3.042 1.00 0.00 H new ATOM 563 N HIS A 38 -1.240 -10.157 5.422 1.00 0.00 N ATOM 564 CA HIS A 38 -1.624 -11.565 5.290 1.00 0.00 C ATOM 565 C HIS A 38 -3.084 -11.756 5.681 1.00 0.00 C ATOM 566 O HIS A 38 -3.654 -10.951 6.417 1.00 0.00 O ATOM 567 CB HIS A 38 -0.724 -12.453 6.178 1.00 0.00 C ATOM 568 CG HIS A 38 -0.232 -11.655 7.351 1.00 0.00 C ATOM 569 ND1 HIS A 38 0.527 -10.514 7.426 1.00 0.00 N flip ATOM 570 CD2 HIS A 38 -0.519 -12.005 8.659 1.00 0.00 C flip ATOM 571 CE1 HIS A 38 0.709 -10.160 8.758 1.00 0.00 C flip ATOM 572 NE2 HIS A 38 0.057 -11.091 9.461 1.00 0.00 N flip ATOM 0 H HIS A 38 -1.527 -9.723 6.300 1.00 0.00 H new ATOM 0 HA HIS A 38 -1.495 -11.860 4.248 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.282 -13.323 6.525 1.00 0.00 H new ATOM 0 HB3 HIS A 38 0.121 -12.827 5.599 1.00 0.00 H new ATOM 0 HD1 HIS A 38 0.901 -10.003 6.626 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -1.100 -12.858 8.978 1.00 0.00 H new ATOM 0 HE1 HIS A 38 1.259 -9.314 9.142 1.00 0.00 H new ATOM 580 N ILE A 39 -3.680 -12.839 5.186 1.00 0.00 N ATOM 581 CA ILE A 39 -5.073 -13.150 5.484 1.00 0.00 C ATOM 582 C ILE A 39 -5.137 -14.194 6.590 1.00 0.00 C ATOM 583 O ILE A 39 -4.377 -15.158 6.576 1.00 0.00 O ATOM 584 CB ILE A 39 -5.766 -13.687 4.232 1.00 0.00 C ATOM 585 CG1 ILE A 39 -5.449 -12.781 3.036 1.00 0.00 C ATOM 586 CG2 ILE A 39 -7.278 -13.722 4.464 1.00 0.00 C ATOM 587 CD1 ILE A 39 -5.754 -11.320 3.383 1.00 0.00 C ATOM 0 H ILE A 39 -3.218 -13.515 4.577 1.00 0.00 H new ATOM 0 HA ILE A 39 -5.580 -12.242 5.811 1.00 0.00 H new ATOM 0 HB ILE A 39 -5.406 -14.695 4.023 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -4.400 -12.885 2.760 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.038 -13.088 2.172 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -7.774 -14.105 3.572 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -7.501 -14.371 5.310 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -7.637 -12.715 4.675 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.525 -10.687 2.526 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.809 -11.219 3.637 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.145 -11.013 4.234 1.00 0.00 H new ATOM 599 N GLY A 40 -6.029 -13.983 7.556 1.00 0.00 N ATOM 600 CA GLY A 40 -6.170 -14.912 8.675 1.00 0.00 C ATOM 601 C GLY A 40 -6.589 -16.292 8.204 1.00 0.00 C ATOM 602 O GLY A 40 -7.680 -16.763 8.525 1.00 0.00 O ATOM 0 H GLY A 40 -6.661 -13.183 7.587 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.224 -14.982 9.212 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.909 -14.527 9.378 1.00 0.00 H new ATOM 606 N GLN A 41 -5.712 -16.937 7.447 1.00 0.00 N ATOM 607 CA GLN A 41 -5.993 -18.262 6.931 1.00 0.00 C ATOM 608 C GLN A 41 -4.764 -18.809 6.211 1.00 0.00 C ATOM 609 O GLN A 41 -4.249 -19.871 6.561 1.00 0.00 O ATOM 610 CB GLN A 41 -7.174 -18.190 5.958 1.00 0.00 C ATOM 611 CG GLN A 41 -7.729 -19.589 5.722 1.00 0.00 C ATOM 612 CD GLN A 41 -8.411 -20.109 6.985 1.00 0.00 C ATOM 613 OE1 GLN A 41 -9.167 -19.383 7.629 1.00 0.00 O ATOM 614 NE2 GLN A 41 -8.181 -21.331 7.383 1.00 0.00 N ATOM 0 H GLN A 41 -4.802 -16.562 7.179 1.00 0.00 H new ATOM 0 HA GLN A 41 -6.245 -18.926 7.758 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -7.952 -17.543 6.362 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -6.853 -17.751 5.013 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -8.441 -19.571 4.897 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -6.923 -20.263 5.432 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -7.554 -21.932 6.848 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -8.628 -21.685 8.229 1.00 0.00 H new ATOM 623 N SER A 42 -4.296 -18.072 5.202 1.00 0.00 N ATOM 624 CA SER A 42 -3.121 -18.484 4.437 1.00 0.00 C ATOM 625 C SER A 42 -1.853 -17.926 5.026 1.00 0.00 C ATOM 626 O SER A 42 -0.757 -18.377 4.693 1.00 0.00 O ATOM 627 CB SER A 42 -3.227 -17.966 3.019 1.00 0.00 C ATOM 628 OG SER A 42 -4.310 -18.595 2.349 1.00 0.00 O ATOM 0 H SER A 42 -4.711 -17.191 4.898 1.00 0.00 H new ATOM 0 HA SER A 42 -3.086 -19.573 4.461 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.373 -16.886 3.028 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.297 -18.157 2.483 1.00 0.00 H new ATOM 0 HG SER A 42 -4.372 -18.252 1.433 1.00 0.00 H new ATOM 634 N LEU A 43 -1.985 -16.968 5.912 1.00 0.00 N ATOM 635 CA LEU A 43 -0.818 -16.406 6.531 1.00 0.00 C ATOM 636 C LEU A 43 0.266 -16.078 5.490 1.00 0.00 C ATOM 637 O LEU A 43 1.456 -16.082 5.802 1.00 0.00 O ATOM 638 CB LEU A 43 -0.302 -17.448 7.506 1.00 0.00 C ATOM 639 CG LEU A 43 -1.097 -17.389 8.810 1.00 0.00 C ATOM 640 CD1 LEU A 43 -2.594 -17.472 8.502 1.00 0.00 C ATOM 641 CD2 LEU A 43 -0.698 -18.578 9.663 1.00 0.00 C ATOM 0 H LEU A 43 -2.874 -16.570 6.214 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.068 -15.472 7.034 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.385 -18.442 7.066 1.00 0.00 H new ATOM 0 HB3 LEU A 43 0.755 -17.276 7.708 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.890 -16.456 9.334 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -3.160 -17.430 9.433 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.881 -16.636 7.865 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -2.809 -18.410 7.989 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.254 -18.556 10.600 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.923 -19.501 9.129 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.370 -18.532 9.874 1.00 0.00 H new ATOM 653 N ASP A 44 -0.155 -15.786 4.258 1.00 0.00 N ATOM 654 CA ASP A 44 0.788 -15.449 3.185 1.00 0.00 C ATOM 655 C ASP A 44 0.912 -13.936 3.062 1.00 0.00 C ATOM 656 O ASP A 44 -0.087 -13.227 3.110 1.00 0.00 O ATOM 657 CB ASP A 44 0.308 -16.040 1.855 1.00 0.00 C ATOM 658 CG ASP A 44 1.303 -15.708 0.746 1.00 0.00 C ATOM 659 OD1 ASP A 44 2.379 -15.229 1.065 1.00 0.00 O ATOM 660 OD2 ASP A 44 0.975 -15.940 -0.407 1.00 0.00 O ATOM 0 H ASP A 44 -1.136 -15.775 3.978 1.00 0.00 H new ATOM 0 HA ASP A 44 1.763 -15.871 3.428 1.00 0.00 H new ATOM 0 HB2 ASP A 44 0.200 -17.121 1.946 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -0.675 -15.641 1.604 1.00 0.00 H new ATOM 665 N PHE A 45 2.135 -13.441 2.905 1.00 0.00 N ATOM 666 CA PHE A 45 2.356 -12.006 2.787 1.00 0.00 C ATOM 667 C PHE A 45 2.202 -11.574 1.339 1.00 0.00 C ATOM 668 O PHE A 45 2.865 -12.104 0.444 1.00 0.00 O ATOM 669 CB PHE A 45 3.761 -11.646 3.288 1.00 0.00 C ATOM 670 CG PHE A 45 3.794 -11.699 4.796 1.00 0.00 C ATOM 671 CD1 PHE A 45 3.373 -10.591 5.542 1.00 0.00 C ATOM 672 CD2 PHE A 45 4.250 -12.850 5.450 1.00 0.00 C ATOM 673 CE1 PHE A 45 3.403 -10.636 6.939 1.00 0.00 C ATOM 674 CE2 PHE A 45 4.282 -12.894 6.849 1.00 0.00 C ATOM 675 CZ PHE A 45 3.859 -11.787 7.594 1.00 0.00 C ATOM 0 H PHE A 45 2.982 -14.008 2.857 1.00 0.00 H new ATOM 0 HA PHE A 45 1.617 -11.486 3.396 1.00 0.00 H new ATOM 0 HB2 PHE A 45 4.493 -12.339 2.874 1.00 0.00 H new ATOM 0 HB3 PHE A 45 4.036 -10.649 2.944 1.00 0.00 H new ATOM 0 HD1 PHE A 45 3.025 -9.701 5.038 1.00 0.00 H new ATOM 0 HD2 PHE A 45 4.577 -13.704 4.875 1.00 0.00 H new ATOM 0 HE1 PHE A 45 3.074 -9.783 7.514 1.00 0.00 H new ATOM 0 HE2 PHE A 45 4.633 -13.782 7.353 1.00 0.00 H new ATOM 0 HZ PHE A 45 3.884 -11.820 8.673 1.00 0.00 H new ATOM 685 N VAL A 46 1.318 -10.602 1.111 1.00 0.00 N ATOM 686 CA VAL A 46 1.066 -10.096 -0.230 1.00 0.00 C ATOM 687 C VAL A 46 1.239 -8.591 -0.260 1.00 0.00 C ATOM 688 O VAL A 46 1.020 -7.909 0.741 1.00 0.00 O ATOM 689 CB VAL A 46 -0.353 -10.463 -0.666 1.00 0.00 C ATOM 690 CG1 VAL A 46 -0.467 -11.984 -0.768 1.00 0.00 C ATOM 691 CG2 VAL A 46 -1.362 -9.946 0.363 1.00 0.00 C ATOM 0 H VAL A 46 0.766 -10.152 1.841 1.00 0.00 H new ATOM 0 HA VAL A 46 1.781 -10.548 -0.918 1.00 0.00 H new ATOM 0 HB VAL A 46 -0.564 -10.009 -1.634 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.477 -12.253 -1.079 1.00 0.00 H new ATOM 0 HG12 VAL A 46 0.249 -12.354 -1.502 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.255 -12.431 0.203 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -2.371 -10.210 0.047 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.155 -10.397 1.334 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.279 -8.862 0.442 1.00 0.00 H new ATOM 701 N CYS A 47 1.636 -8.082 -1.415 1.00 0.00 N ATOM 702 CA CYS A 47 1.842 -6.651 -1.586 1.00 0.00 C ATOM 703 C CYS A 47 0.624 -6.038 -2.246 1.00 0.00 C ATOM 704 O CYS A 47 0.188 -6.493 -3.302 1.00 0.00 O ATOM 705 CB CYS A 47 3.100 -6.422 -2.443 1.00 0.00 C ATOM 706 SG CYS A 47 4.458 -5.841 -1.396 1.00 0.00 S ATOM 0 H CYS A 47 1.822 -8.638 -2.249 1.00 0.00 H new ATOM 0 HA CYS A 47 1.984 -6.175 -0.616 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.384 -7.348 -2.943 1.00 0.00 H new ATOM 0 HB3 CYS A 47 2.891 -5.690 -3.223 1.00 0.00 H new ATOM 711 N VAL A 48 0.068 -5.012 -1.613 1.00 0.00 N ATOM 712 CA VAL A 48 -1.115 -4.358 -2.152 1.00 0.00 C ATOM 713 C VAL A 48 -1.000 -2.843 -2.052 1.00 0.00 C ATOM 714 O VAL A 48 -0.283 -2.323 -1.200 1.00 0.00 O ATOM 715 CB VAL A 48 -2.349 -4.871 -1.400 1.00 0.00 C ATOM 716 CG1 VAL A 48 -2.433 -4.223 -0.018 1.00 0.00 C ATOM 717 CG2 VAL A 48 -3.607 -4.543 -2.195 1.00 0.00 C ATOM 0 H VAL A 48 0.413 -4.620 -0.737 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.211 -4.599 -3.211 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.265 -5.951 -1.280 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.313 -4.596 0.506 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.539 -4.470 0.554 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.507 -3.141 -0.127 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -4.482 -4.909 -1.658 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.685 -3.463 -2.324 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.555 -5.022 -3.173 1.00 0.00 H new ATOM 727 N CYS A 49 -1.718 -2.142 -2.930 1.00 0.00 N ATOM 728 CA CYS A 49 -1.702 -0.680 -2.943 1.00 0.00 C ATOM 729 C CYS A 49 -2.906 -0.167 -2.171 1.00 0.00 C ATOM 730 O CYS A 49 -3.827 -0.932 -1.876 1.00 0.00 O ATOM 731 CB CYS A 49 -1.744 -0.166 -4.392 1.00 0.00 C ATOM 732 SG CYS A 49 -1.993 1.612 -4.427 1.00 0.00 S ATOM 0 H CYS A 49 -2.317 -2.563 -3.640 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.787 -0.318 -2.474 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.813 -0.418 -4.900 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.548 -0.662 -4.936 1.00 0.00 H new ATOM 737 N PHE A 50 -2.887 1.114 -1.812 1.00 0.00 N ATOM 738 CA PHE A 50 -3.982 1.696 -1.035 1.00 0.00 C ATOM 739 C PHE A 50 -4.411 3.042 -1.622 1.00 0.00 C ATOM 740 O PHE A 50 -3.579 3.930 -1.803 1.00 0.00 O ATOM 741 CB PHE A 50 -3.530 1.900 0.419 1.00 0.00 C ATOM 742 CG PHE A 50 -3.656 0.597 1.169 1.00 0.00 C ATOM 743 CD1 PHE A 50 -4.927 0.076 1.435 1.00 0.00 C ATOM 744 CD2 PHE A 50 -2.512 -0.089 1.592 1.00 0.00 C ATOM 745 CE1 PHE A 50 -5.054 -1.136 2.125 1.00 0.00 C ATOM 746 CE2 PHE A 50 -2.638 -1.299 2.281 1.00 0.00 C ATOM 747 CZ PHE A 50 -3.909 -1.823 2.550 1.00 0.00 C ATOM 0 H PHE A 50 -2.135 1.764 -2.043 1.00 0.00 H new ATOM 0 HA PHE A 50 -4.830 1.012 -1.070 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -2.498 2.249 0.445 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -4.139 2.668 0.897 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -5.809 0.608 1.109 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.532 0.316 1.386 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -6.034 -1.541 2.329 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.755 -1.830 2.606 1.00 0.00 H new ATOM 0 HZ PHE A 50 -4.006 -2.756 3.085 1.00 0.00 H new ATOM 757 N PRO A 51 -5.679 3.230 -1.916 1.00 0.00 N ATOM 758 CA PRO A 51 -6.168 4.516 -2.490 1.00 0.00 C ATOM 759 C PRO A 51 -6.106 5.662 -1.478 1.00 0.00 C ATOM 760 O PRO A 51 -6.079 5.440 -0.268 1.00 0.00 O ATOM 761 CB PRO A 51 -7.611 4.203 -2.913 1.00 0.00 C ATOM 762 CG PRO A 51 -8.041 3.075 -2.036 1.00 0.00 C ATOM 763 CD PRO A 51 -6.784 2.257 -1.749 1.00 0.00 C ATOM 0 HA PRO A 51 -5.552 4.858 -3.322 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -8.257 5.071 -2.782 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -7.661 3.924 -3.966 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -8.483 3.447 -1.112 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -8.798 2.465 -2.529 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -6.800 1.840 -0.742 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -6.686 1.419 -2.439 1.00 0.00 H new ATOM 771 N LYS A 52 -6.080 6.887 -1.993 1.00 0.00 N ATOM 772 CA LYS A 52 -6.017 8.070 -1.144 1.00 0.00 C ATOM 773 C LYS A 52 -7.266 8.184 -0.284 1.00 0.00 C ATOM 774 O LYS A 52 -7.341 9.024 0.613 1.00 0.00 O ATOM 775 CB LYS A 52 -5.875 9.329 -2.016 1.00 0.00 C ATOM 776 CG LYS A 52 -4.420 9.504 -2.477 1.00 0.00 C ATOM 777 CD LYS A 52 -3.609 10.191 -1.371 1.00 0.00 C ATOM 778 CE LYS A 52 -2.177 10.429 -1.854 1.00 0.00 C ATOM 779 NZ LYS A 52 -2.179 11.438 -2.950 1.00 0.00 N ATOM 0 H LYS A 52 -6.102 7.086 -2.993 1.00 0.00 H new ATOM 0 HA LYS A 52 -5.151 7.978 -0.489 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.531 9.253 -2.883 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -6.192 10.206 -1.452 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.983 8.533 -2.713 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -4.386 10.099 -3.390 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.074 11.139 -1.101 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.602 9.572 -0.474 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -1.557 10.777 -1.028 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -1.742 9.494 -2.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.224 11.836 -3.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.467 10.983 -3.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.847 12.201 -2.719 1.00 0.00 H new ATOM 793 N TYR A 53 -8.244 7.339 -0.567 1.00 0.00 N ATOM 794 CA TYR A 53 -9.501 7.343 0.175 1.00 0.00 C ATOM 795 C TYR A 53 -9.604 6.100 1.053 1.00 0.00 C ATOM 796 O TYR A 53 -10.676 5.506 1.179 1.00 0.00 O ATOM 797 CB TYR A 53 -10.663 7.371 -0.808 1.00 0.00 C ATOM 798 CG TYR A 53 -10.697 8.702 -1.524 1.00 0.00 C ATOM 799 CD1 TYR A 53 -11.233 9.826 -0.885 1.00 0.00 C ATOM 800 CD2 TYR A 53 -10.194 8.810 -2.826 1.00 0.00 C ATOM 801 CE1 TYR A 53 -11.267 11.059 -1.548 1.00 0.00 C ATOM 802 CE2 TYR A 53 -10.229 10.043 -3.490 1.00 0.00 C ATOM 803 CZ TYR A 53 -10.765 11.167 -2.851 1.00 0.00 C ATOM 804 OH TYR A 53 -10.800 12.382 -3.505 1.00 0.00 O ATOM 0 H TYR A 53 -8.194 6.639 -1.307 1.00 0.00 H new ATOM 0 HA TYR A 53 -9.534 8.226 0.814 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -10.559 6.562 -1.531 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -11.602 7.208 -0.279 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -11.620 9.742 0.120 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -9.779 7.943 -3.318 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -11.680 11.926 -1.055 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -9.842 10.126 -4.495 1.00 0.00 H new ATOM 0 HH TYR A 53 -10.412 12.283 -4.399 1.00 0.00 H new ATOM 814 N TYR A 54 -8.483 5.711 1.662 1.00 0.00 N ATOM 815 CA TYR A 54 -8.443 4.541 2.535 1.00 0.00 C ATOM 816 C TYR A 54 -8.216 4.978 3.977 1.00 0.00 C ATOM 817 O TYR A 54 -7.221 5.633 4.287 1.00 0.00 O ATOM 818 CB TYR A 54 -7.310 3.609 2.093 1.00 0.00 C ATOM 819 CG TYR A 54 -7.172 2.484 3.089 1.00 0.00 C ATOM 820 CD1 TYR A 54 -8.037 1.387 3.033 1.00 0.00 C ATOM 821 CD2 TYR A 54 -6.184 2.548 4.076 1.00 0.00 C ATOM 822 CE1 TYR A 54 -7.911 0.351 3.965 1.00 0.00 C ATOM 823 CE2 TYR A 54 -6.056 1.514 5.006 1.00 0.00 C ATOM 824 CZ TYR A 54 -6.921 0.415 4.953 1.00 0.00 C ATOM 825 OH TYR A 54 -6.797 -0.606 5.872 1.00 0.00 O ATOM 0 H TYR A 54 -7.589 6.192 1.565 1.00 0.00 H new ATOM 0 HA TYR A 54 -9.393 4.011 2.469 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -7.519 3.208 1.101 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -6.374 4.164 2.022 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -8.801 1.339 2.271 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -5.519 3.398 4.119 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -8.577 -0.498 3.922 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -5.290 1.562 5.766 1.00 0.00 H new ATOM 0 HH TYR A 54 -6.061 -0.405 6.487 1.00 0.00 H new ATOM 835 N ILE A 55 -9.148 4.616 4.857 1.00 0.00 N ATOM 836 CA ILE A 55 -9.046 4.976 6.273 1.00 0.00 C ATOM 837 C ILE A 55 -9.378 3.772 7.149 1.00 0.00 C ATOM 838 O ILE A 55 -10.479 3.263 7.027 1.00 0.00 O ATOM 839 CB ILE A 55 -10.014 6.120 6.591 1.00 0.00 C ATOM 840 CG1 ILE A 55 -9.669 7.341 5.732 1.00 0.00 C ATOM 841 CG2 ILE A 55 -9.885 6.494 8.068 1.00 0.00 C ATOM 842 CD1 ILE A 55 -10.761 8.401 5.890 1.00 0.00 C ATOM 843 OXT ILE A 55 -8.524 3.377 7.925 1.00 0.00 O ATOM 0 H ILE A 55 -9.979 4.076 4.617 1.00 0.00 H new ATOM 0 HA ILE A 55 -8.025 5.296 6.479 1.00 0.00 H new ATOM 0 HB ILE A 55 -11.034 5.801 6.377 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -8.704 7.750 6.033 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -9.579 7.049 4.686 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -10.572 7.308 8.299 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -10.127 5.629 8.685 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -8.863 6.812 8.275 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -10.516 9.270 5.279 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -11.717 7.989 5.568 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -10.829 8.700 6.936 1.00 0.00 H new TER 855 ILE A 55