USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 289 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 68 TYR OH : rot 180:sc= 0.867 USER MOD Set 1.2: A 80 ASN :FLIP amide:sc= 1.01 F(o=0.97,f=1.9) USER MOD Single : A 45 SER OG : rot -42:sc= 0.373 USER MOD Single : A 49 GLN :FLIP amide:sc= -0.277 F(o=-0.87,f=-0.28) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 ASN : amide:sc= -5.1! C(o=-5.1!,f=-9.3!) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 GLN : amide:sc= -0.156 K(o=-0.16,f=-1.6!) USER MOD Single : A 66 GLN : amide:sc= -1.14 X(o=-1.1,f=-0.95) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot 180:sc= -0.0286 USER MOD Single : A 84 HIS : no HD1:sc= -5.3 K(o=-5.3,f=-7.2!) USER MOD Single : A 85 LYS NZ :NH3+ -152:sc= -0.165 (180deg=-0.755) USER MOD Single : A 89 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 1.259 -15.991 -8.884 1.00 0.00 N ATOM 2 CA SER A 45 0.482 -16.896 -7.989 1.00 0.00 C ATOM 3 C SER A 45 -1.017 -16.621 -8.130 1.00 0.00 C ATOM 4 O SER A 45 -1.446 -15.484 -8.175 1.00 0.00 O ATOM 5 CB SER A 45 0.958 -16.560 -6.576 1.00 0.00 C ATOM 6 OG SER A 45 0.845 -15.159 -6.364 1.00 0.00 O ATOM 0 HA SER A 45 0.636 -17.948 -8.232 1.00 0.00 H new ATOM 0 HB2 SER A 45 0.362 -17.100 -5.841 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.992 -16.878 -6.443 1.00 0.00 H new ATOM 0 HG SER A 45 1.145 -14.682 -7.166 1.00 0.00 H new ATOM 14 N ASP A 46 -1.818 -17.658 -8.200 1.00 0.00 N ATOM 15 CA ASP A 46 -3.302 -17.478 -8.340 1.00 0.00 C ATOM 16 C ASP A 46 -3.630 -16.557 -9.523 1.00 0.00 C ATOM 17 O ASP A 46 -4.403 -15.626 -9.399 1.00 0.00 O ATOM 18 CB ASP A 46 -3.762 -16.844 -7.023 1.00 0.00 C ATOM 19 CG ASP A 46 -5.290 -16.825 -6.972 1.00 0.00 C ATOM 20 OD1 ASP A 46 -5.881 -17.884 -7.106 1.00 0.00 O ATOM 21 OD2 ASP A 46 -5.844 -15.753 -6.798 1.00 0.00 O ATOM 0 H ASP A 46 -1.507 -18.629 -8.166 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.805 -18.426 -8.533 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -3.366 -17.408 -6.178 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.372 -15.829 -6.940 1.00 0.00 H new ATOM 26 N GLY A 47 -3.044 -16.815 -10.664 1.00 0.00 N ATOM 27 CA GLY A 47 -3.314 -15.962 -11.860 1.00 0.00 C ATOM 28 C GLY A 47 -2.006 -15.334 -12.345 1.00 0.00 C ATOM 29 O GLY A 47 -0.992 -15.398 -11.675 1.00 0.00 O ATOM 0 H GLY A 47 -2.389 -17.581 -10.819 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -3.758 -16.561 -12.655 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -4.033 -15.182 -11.609 1.00 0.00 H new ATOM 33 N ASP A 48 -2.024 -14.727 -13.504 1.00 0.00 N ATOM 34 CA ASP A 48 -0.785 -14.090 -14.042 1.00 0.00 C ATOM 35 C ASP A 48 -1.135 -12.802 -14.793 1.00 0.00 C ATOM 36 O ASP A 48 -1.157 -12.769 -16.010 1.00 0.00 O ATOM 37 CB ASP A 48 -0.190 -15.127 -14.996 1.00 0.00 C ATOM 38 CG ASP A 48 1.338 -15.069 -14.924 1.00 0.00 C ATOM 39 OD1 ASP A 48 1.863 -13.981 -14.758 1.00 0.00 O ATOM 40 OD2 ASP A 48 1.956 -16.115 -15.037 1.00 0.00 O ATOM 0 H ASP A 48 -2.846 -14.645 -14.102 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.085 -13.814 -13.253 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -0.540 -16.125 -14.730 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -0.524 -14.933 -16.015 1.00 0.00 H new ATOM 45 N GLN A 49 -1.408 -11.743 -14.075 1.00 0.00 N ATOM 46 CA GLN A 49 -1.759 -10.451 -14.737 1.00 0.00 C ATOM 47 C GLN A 49 -0.487 -9.687 -15.121 1.00 0.00 C ATOM 48 O GLN A 49 -0.483 -8.903 -16.051 1.00 0.00 O ATOM 49 CB GLN A 49 -2.556 -9.671 -13.690 1.00 0.00 C ATOM 50 CG GLN A 49 -3.867 -10.403 -13.390 1.00 0.00 C ATOM 51 CD GLN A 49 -4.753 -10.398 -14.637 1.00 0.00 C ATOM 52 OE1 GLN A 49 -4.608 -11.339 -15.530 1.00 0.00 O flip ATOM 53 NE2 GLN A 49 -5.585 -9.529 -14.801 1.00 0.00 N flip ATOM 0 H GLN A 49 -1.403 -11.718 -13.055 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.328 -10.601 -15.655 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -1.970 -9.565 -12.777 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.765 -8.665 -14.053 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -3.661 -11.428 -13.082 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.384 -9.919 -12.562 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -5.699 -8.794 -14.103 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -6.170 -9.534 -15.636 1.00 0.00 H new ATOM 62 N CYS A 50 0.589 -9.908 -14.407 1.00 0.00 N ATOM 63 CA CYS A 50 1.864 -9.196 -14.722 1.00 0.00 C ATOM 64 C CYS A 50 2.762 -10.073 -15.598 1.00 0.00 C ATOM 65 O CYS A 50 3.975 -10.009 -15.514 1.00 0.00 O ATOM 66 CB CYS A 50 2.521 -8.946 -13.365 1.00 0.00 C ATOM 67 SG CYS A 50 1.538 -7.749 -12.429 1.00 0.00 S ATOM 0 H CYS A 50 0.638 -10.552 -13.618 1.00 0.00 H new ATOM 0 HA CYS A 50 1.694 -8.270 -15.272 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.600 -9.881 -12.810 1.00 0.00 H new ATOM 0 HB3 CYS A 50 3.535 -8.571 -13.504 1.00 0.00 H new ATOM 72 N ALA A 51 2.178 -10.892 -16.435 1.00 0.00 N ATOM 73 CA ALA A 51 2.994 -11.778 -17.318 1.00 0.00 C ATOM 74 C ALA A 51 3.302 -11.091 -18.657 1.00 0.00 C ATOM 75 O ALA A 51 3.694 -11.738 -19.611 1.00 0.00 O ATOM 76 CB ALA A 51 2.125 -13.016 -17.543 1.00 0.00 C ATOM 0 H ALA A 51 1.168 -10.985 -16.545 1.00 0.00 H new ATOM 0 HA ALA A 51 3.956 -12.021 -16.868 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.654 -13.720 -18.185 1.00 0.00 H new ATOM 0 HB2 ALA A 51 1.911 -13.489 -16.585 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.190 -12.722 -18.020 1.00 0.00 H new ATOM 82 N SER A 52 3.134 -9.791 -18.739 1.00 0.00 N ATOM 83 CA SER A 52 3.422 -9.077 -20.021 1.00 0.00 C ATOM 84 C SER A 52 3.875 -7.636 -19.755 1.00 0.00 C ATOM 85 O SER A 52 3.812 -6.792 -20.628 1.00 0.00 O ATOM 86 CB SER A 52 2.097 -9.088 -20.782 1.00 0.00 C ATOM 87 OG SER A 52 1.071 -8.569 -19.946 1.00 0.00 O ATOM 0 H SER A 52 2.811 -9.197 -17.975 1.00 0.00 H new ATOM 0 HA SER A 52 4.226 -9.555 -20.581 1.00 0.00 H new ATOM 0 HB2 SER A 52 2.180 -8.489 -21.689 1.00 0.00 H new ATOM 0 HB3 SER A 52 1.851 -10.104 -21.092 1.00 0.00 H new ATOM 0 HG SER A 52 0.220 -8.573 -20.432 1.00 0.00 H new ATOM 93 N SER A 53 4.333 -7.344 -18.558 1.00 0.00 N ATOM 94 CA SER A 53 4.795 -5.952 -18.231 1.00 0.00 C ATOM 95 C SER A 53 3.729 -4.911 -18.629 1.00 0.00 C ATOM 96 O SER A 53 3.986 -4.048 -19.447 1.00 0.00 O ATOM 97 CB SER A 53 6.076 -5.754 -19.046 1.00 0.00 C ATOM 98 OG SER A 53 6.992 -6.799 -18.741 1.00 0.00 O ATOM 0 H SER A 53 4.407 -8.012 -17.790 1.00 0.00 H new ATOM 0 HA SER A 53 4.967 -5.823 -17.162 1.00 0.00 H new ATOM 0 HB2 SER A 53 5.847 -5.755 -20.112 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.521 -4.786 -18.816 1.00 0.00 H new ATOM 0 HG SER A 53 7.813 -6.677 -19.262 1.00 0.00 H new ATOM 104 N PRO A 54 2.556 -5.022 -18.043 1.00 0.00 N ATOM 105 CA PRO A 54 1.462 -4.069 -18.362 1.00 0.00 C ATOM 106 C PRO A 54 1.742 -2.693 -17.749 1.00 0.00 C ATOM 107 O PRO A 54 1.254 -1.685 -18.226 1.00 0.00 O ATOM 108 CB PRO A 54 0.229 -4.706 -17.725 1.00 0.00 C ATOM 109 CG PRO A 54 0.761 -5.567 -16.625 1.00 0.00 C ATOM 110 CD PRO A 54 2.135 -6.022 -17.044 1.00 0.00 C ATOM 0 HA PRO A 54 1.346 -3.902 -19.433 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.451 -3.947 -17.338 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.330 -5.295 -18.452 1.00 0.00 H new ATOM 0 HG2 PRO A 54 0.808 -5.011 -15.689 1.00 0.00 H new ATOM 0 HG3 PRO A 54 0.107 -6.422 -16.455 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.820 -6.052 -16.197 1.00 0.00 H new ATOM 0 HD3 PRO A 54 2.110 -7.025 -17.470 1.00 0.00 H new ATOM 118 N CYS A 55 2.519 -2.645 -16.696 1.00 0.00 N ATOM 119 CA CYS A 55 2.827 -1.331 -16.046 1.00 0.00 C ATOM 120 C CYS A 55 3.664 -0.459 -16.984 1.00 0.00 C ATOM 121 O CYS A 55 4.732 -0.848 -17.420 1.00 0.00 O ATOM 122 CB CYS A 55 3.624 -1.673 -14.782 1.00 0.00 C ATOM 123 SG CYS A 55 2.640 -2.734 -13.691 1.00 0.00 S ATOM 0 H CYS A 55 2.954 -3.457 -16.258 1.00 0.00 H new ATOM 0 HA CYS A 55 1.920 -0.773 -15.812 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.551 -2.178 -15.053 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.901 -0.758 -14.259 1.00 0.00 H new ATOM 128 N GLN A 56 3.187 0.719 -17.293 1.00 0.00 N ATOM 129 CA GLN A 56 3.946 1.630 -18.201 1.00 0.00 C ATOM 130 C GLN A 56 4.827 2.581 -17.385 1.00 0.00 C ATOM 131 O GLN A 56 5.021 2.401 -16.199 1.00 0.00 O ATOM 132 CB GLN A 56 2.873 2.419 -18.956 1.00 0.00 C ATOM 133 CG GLN A 56 2.619 1.778 -20.328 1.00 0.00 C ATOM 134 CD GLN A 56 2.579 2.862 -21.408 1.00 0.00 C ATOM 135 OE1 GLN A 56 3.599 3.228 -21.957 1.00 0.00 O ATOM 136 NE2 GLN A 56 1.435 3.397 -21.737 1.00 0.00 N ATOM 0 H GLN A 56 2.300 1.091 -16.954 1.00 0.00 H new ATOM 0 HA GLN A 56 4.605 1.083 -18.875 1.00 0.00 H new ATOM 0 HB2 GLN A 56 1.949 2.438 -18.378 1.00 0.00 H new ATOM 0 HB3 GLN A 56 3.192 3.454 -19.082 1.00 0.00 H new ATOM 0 HG2 GLN A 56 3.404 1.056 -20.553 1.00 0.00 H new ATOM 0 HG3 GLN A 56 1.677 1.230 -20.315 1.00 0.00 H new ATOM 0 HE21 GLN A 56 0.578 3.091 -21.277 1.00 0.00 H new ATOM 0 HE22 GLN A 56 1.398 4.121 -22.454 1.00 0.00 H new ATOM 145 N ASN A 57 5.359 3.600 -18.019 1.00 0.00 N ATOM 146 CA ASN A 57 6.232 4.587 -17.301 1.00 0.00 C ATOM 147 C ASN A 57 7.361 3.877 -16.541 1.00 0.00 C ATOM 148 O ASN A 57 7.894 4.402 -15.581 1.00 0.00 O ATOM 149 CB ASN A 57 5.310 5.320 -16.318 1.00 0.00 C ATOM 150 CG ASN A 57 4.124 5.960 -17.057 1.00 0.00 C ATOM 151 OD1 ASN A 57 3.054 6.092 -16.498 1.00 0.00 O ATOM 152 ND2 ASN A 57 4.266 6.375 -18.289 1.00 0.00 N ATOM 0 H ASN A 57 5.225 3.792 -19.012 1.00 0.00 H new ATOM 0 HA ASN A 57 6.709 5.272 -18.002 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.942 4.621 -15.567 1.00 0.00 H new ATOM 0 HB3 ASN A 57 5.873 6.089 -15.789 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.480 6.807 -18.775 1.00 0.00 H new ATOM 0 HD22 ASN A 57 5.162 6.267 -18.763 1.00 0.00 H new ATOM 159 N GLY A 58 7.728 2.694 -16.963 1.00 0.00 N ATOM 160 CA GLY A 58 8.823 1.953 -16.269 1.00 0.00 C ATOM 161 C GLY A 58 8.399 1.636 -14.835 1.00 0.00 C ATOM 162 O GLY A 58 9.165 1.801 -13.903 1.00 0.00 O ATOM 0 H GLY A 58 7.316 2.209 -17.760 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.048 1.031 -16.805 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.735 2.550 -16.266 1.00 0.00 H new ATOM 166 N GLY A 59 7.185 1.185 -14.654 1.00 0.00 N ATOM 167 CA GLY A 59 6.700 0.854 -13.280 1.00 0.00 C ATOM 168 C GLY A 59 6.801 -0.655 -13.048 1.00 0.00 C ATOM 169 O GLY A 59 6.989 -1.421 -13.974 1.00 0.00 O ATOM 0 H GLY A 59 6.507 1.031 -15.400 1.00 0.00 H new ATOM 0 HA2 GLY A 59 7.293 1.387 -12.536 1.00 0.00 H new ATOM 0 HA3 GLY A 59 5.668 1.182 -13.159 1.00 0.00 H new ATOM 173 N SER A 60 6.674 -1.083 -11.818 1.00 0.00 N ATOM 174 CA SER A 60 6.758 -2.543 -11.514 1.00 0.00 C ATOM 175 C SER A 60 5.353 -3.142 -11.408 1.00 0.00 C ATOM 176 O SER A 60 4.422 -2.485 -10.978 1.00 0.00 O ATOM 177 CB SER A 60 7.480 -2.627 -10.170 1.00 0.00 C ATOM 178 OG SER A 60 8.268 -3.809 -10.132 1.00 0.00 O ATOM 0 H SER A 60 6.515 -0.482 -11.009 1.00 0.00 H new ATOM 0 HA SER A 60 7.282 -3.098 -12.292 1.00 0.00 H new ATOM 0 HB2 SER A 60 8.112 -1.750 -10.029 1.00 0.00 H new ATOM 0 HB3 SER A 60 6.756 -2.633 -9.355 1.00 0.00 H new ATOM 0 HG SER A 60 8.734 -3.864 -9.271 1.00 0.00 H new ATOM 184 N CYS A 61 5.194 -4.382 -11.796 1.00 0.00 N ATOM 185 CA CYS A 61 3.850 -5.030 -11.723 1.00 0.00 C ATOM 186 C CYS A 61 3.826 -6.083 -10.613 1.00 0.00 C ATOM 187 O CYS A 61 4.742 -6.872 -10.474 1.00 0.00 O ATOM 188 CB CYS A 61 3.650 -5.687 -13.089 1.00 0.00 C ATOM 189 SG CYS A 61 1.886 -5.991 -13.360 1.00 0.00 S ATOM 0 H CYS A 61 5.939 -4.975 -12.161 1.00 0.00 H new ATOM 0 HA CYS A 61 3.061 -4.313 -11.496 1.00 0.00 H new ATOM 0 HB2 CYS A 61 4.044 -5.043 -13.875 1.00 0.00 H new ATOM 0 HB3 CYS A 61 4.203 -6.625 -13.138 1.00 0.00 H new ATOM 194 N LYS A 62 2.781 -6.101 -9.824 1.00 0.00 N ATOM 195 CA LYS A 62 2.684 -7.101 -8.720 1.00 0.00 C ATOM 196 C LYS A 62 1.347 -7.842 -8.798 1.00 0.00 C ATOM 197 O LYS A 62 0.308 -7.244 -9.007 1.00 0.00 O ATOM 198 CB LYS A 62 2.769 -6.279 -7.433 1.00 0.00 C ATOM 199 CG LYS A 62 4.211 -6.276 -6.922 1.00 0.00 C ATOM 200 CD LYS A 62 4.405 -7.428 -5.932 1.00 0.00 C ATOM 201 CE LYS A 62 5.725 -7.241 -5.183 1.00 0.00 C ATOM 202 NZ LYS A 62 5.530 -7.937 -3.880 1.00 0.00 N ATOM 0 H LYS A 62 1.989 -5.463 -9.898 1.00 0.00 H new ATOM 0 HA LYS A 62 3.469 -7.855 -8.773 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.436 -5.258 -7.619 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.105 -6.698 -6.677 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.904 -6.379 -7.757 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.435 -5.325 -6.438 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.575 -7.458 -5.226 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.407 -8.380 -6.462 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.559 -7.670 -5.739 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.950 -6.185 -5.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.395 -7.853 -3.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 4.734 -7.503 -3.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 5.325 -8.942 -4.051 1.00 0.00 H new ATOM 216 N ASP A 63 1.367 -9.140 -8.631 1.00 0.00 N ATOM 217 CA ASP A 63 0.099 -9.929 -8.695 1.00 0.00 C ATOM 218 C ASP A 63 -0.684 -9.783 -7.385 1.00 0.00 C ATOM 219 O ASP A 63 -0.225 -10.185 -6.331 1.00 0.00 O ATOM 220 CB ASP A 63 0.535 -11.384 -8.914 1.00 0.00 C ATOM 221 CG ASP A 63 1.431 -11.844 -7.759 1.00 0.00 C ATOM 222 OD1 ASP A 63 2.612 -11.540 -7.793 1.00 0.00 O ATOM 223 OD2 ASP A 63 0.919 -12.493 -6.861 1.00 0.00 O ATOM 0 H ASP A 63 2.208 -9.689 -8.453 1.00 0.00 H new ATOM 0 HA ASP A 63 -0.559 -9.585 -9.493 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.342 -12.028 -8.983 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.072 -11.473 -9.859 1.00 0.00 H new ATOM 228 N GLN A 64 -1.859 -9.211 -7.446 1.00 0.00 N ATOM 229 CA GLN A 64 -2.679 -9.035 -6.210 1.00 0.00 C ATOM 230 C GLN A 64 -3.909 -9.945 -6.256 1.00 0.00 C ATOM 231 O GLN A 64 -4.927 -9.595 -6.818 1.00 0.00 O ATOM 232 CB GLN A 64 -3.097 -7.564 -6.218 1.00 0.00 C ATOM 233 CG GLN A 64 -1.942 -6.700 -5.708 1.00 0.00 C ATOM 234 CD GLN A 64 -1.981 -6.647 -4.179 1.00 0.00 C ATOM 235 OE1 GLN A 64 -3.042 -6.640 -3.587 1.00 0.00 O ATOM 236 NE2 GLN A 64 -0.861 -6.609 -3.511 1.00 0.00 N ATOM 0 H GLN A 64 -2.287 -8.857 -8.302 1.00 0.00 H new ATOM 0 HA GLN A 64 -2.127 -9.296 -5.307 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -3.374 -7.260 -7.227 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -3.976 -7.422 -5.589 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -0.990 -7.111 -6.044 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -2.017 -5.693 -6.119 1.00 0.00 H new ATOM 0 HE21 GLN A 64 0.030 -6.615 -4.008 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -0.876 -6.573 -2.492 1.00 0.00 H new ATOM 245 N LEU A 65 -3.818 -11.111 -5.661 1.00 0.00 N ATOM 246 CA LEU A 65 -4.971 -12.073 -5.652 1.00 0.00 C ATOM 247 C LEU A 65 -5.409 -12.412 -7.088 1.00 0.00 C ATOM 248 O LEU A 65 -4.982 -13.405 -7.646 1.00 0.00 O ATOM 249 CB LEU A 65 -6.100 -11.372 -4.870 1.00 0.00 C ATOM 250 CG LEU A 65 -6.250 -11.993 -3.472 1.00 0.00 C ATOM 251 CD1 LEU A 65 -6.618 -13.478 -3.595 1.00 0.00 C ATOM 252 CD2 LEU A 65 -4.936 -11.849 -2.694 1.00 0.00 C ATOM 0 H LEU A 65 -2.985 -11.442 -5.175 1.00 0.00 H new ATOM 0 HA LEU A 65 -4.702 -13.020 -5.185 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -5.882 -10.308 -4.781 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -7.039 -11.461 -5.417 1.00 0.00 H new ATOM 0 HG LEU A 65 -7.043 -11.472 -2.936 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -6.722 -13.911 -2.600 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -7.560 -13.576 -4.134 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -5.833 -14.004 -4.139 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -5.049 -12.291 -1.704 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -4.137 -12.361 -3.231 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -4.687 -10.793 -2.593 1.00 0.00 H new ATOM 264 N GLN A 66 -6.250 -11.603 -7.688 1.00 0.00 N ATOM 265 CA GLN A 66 -6.705 -11.889 -9.083 1.00 0.00 C ATOM 266 C GLN A 66 -6.291 -10.748 -10.016 1.00 0.00 C ATOM 267 O GLN A 66 -5.815 -10.973 -11.112 1.00 0.00 O ATOM 268 CB GLN A 66 -8.228 -11.981 -8.992 1.00 0.00 C ATOM 269 CG GLN A 66 -8.785 -12.563 -10.293 1.00 0.00 C ATOM 270 CD GLN A 66 -9.021 -11.434 -11.297 1.00 0.00 C ATOM 271 OE1 GLN A 66 -8.510 -11.467 -12.398 1.00 0.00 O ATOM 272 NE2 GLN A 66 -9.783 -10.429 -10.963 1.00 0.00 N ATOM 0 H GLN A 66 -6.640 -10.758 -7.271 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.265 -12.803 -9.483 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -8.515 -12.609 -8.149 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -8.652 -10.993 -8.813 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -8.087 -13.291 -10.706 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -9.718 -13.091 -10.097 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -10.213 -10.400 -10.038 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -9.949 -9.672 -11.626 1.00 0.00 H new ATOM 281 N SER A 67 -6.468 -9.526 -9.584 1.00 0.00 N ATOM 282 CA SER A 67 -6.085 -8.360 -10.435 1.00 0.00 C ATOM 283 C SER A 67 -4.585 -8.084 -10.301 1.00 0.00 C ATOM 284 O SER A 67 -3.816 -8.958 -9.947 1.00 0.00 O ATOM 285 CB SER A 67 -6.902 -7.188 -9.891 1.00 0.00 C ATOM 286 OG SER A 67 -6.372 -6.789 -8.634 1.00 0.00 O ATOM 0 H SER A 67 -6.863 -9.285 -8.675 1.00 0.00 H new ATOM 0 HA SER A 67 -6.282 -8.534 -11.493 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.874 -6.354 -10.592 1.00 0.00 H new ATOM 0 HB3 SER A 67 -7.947 -7.478 -9.782 1.00 0.00 H new ATOM 0 HG SER A 67 -6.893 -6.036 -8.283 1.00 0.00 H new ATOM 292 N TYR A 68 -4.166 -6.876 -10.581 1.00 0.00 N ATOM 293 CA TYR A 68 -2.713 -6.539 -10.472 1.00 0.00 C ATOM 294 C TYR A 68 -2.532 -5.123 -9.916 1.00 0.00 C ATOM 295 O TYR A 68 -3.482 -4.381 -9.758 1.00 0.00 O ATOM 296 CB TYR A 68 -2.162 -6.632 -11.901 1.00 0.00 C ATOM 297 CG TYR A 68 -2.922 -5.695 -12.816 1.00 0.00 C ATOM 298 CD1 TYR A 68 -2.640 -4.323 -12.806 1.00 0.00 C ATOM 299 CD2 TYR A 68 -3.905 -6.201 -13.673 1.00 0.00 C ATOM 300 CE1 TYR A 68 -3.343 -3.458 -13.652 1.00 0.00 C ATOM 301 CE2 TYR A 68 -4.609 -5.335 -14.520 1.00 0.00 C ATOM 302 CZ TYR A 68 -4.328 -3.964 -14.508 1.00 0.00 C ATOM 303 OH TYR A 68 -5.021 -3.110 -15.343 1.00 0.00 O ATOM 0 H TYR A 68 -4.767 -6.108 -10.880 1.00 0.00 H new ATOM 0 HA TYR A 68 -2.190 -7.214 -9.794 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -1.102 -6.378 -11.907 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -2.246 -7.656 -12.265 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -1.880 -3.933 -12.145 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -4.121 -7.259 -13.682 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -3.126 -2.400 -13.644 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -5.368 -5.725 -15.182 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.667 -3.623 -15.872 1.00 0.00 H new ATOM 313 N ILE A 69 -1.313 -4.751 -9.625 1.00 0.00 N ATOM 314 CA ILE A 69 -1.045 -3.387 -9.082 1.00 0.00 C ATOM 315 C ILE A 69 0.296 -2.872 -9.619 1.00 0.00 C ATOM 316 O ILE A 69 1.335 -3.454 -9.370 1.00 0.00 O ATOM 317 CB ILE A 69 -1.005 -3.562 -7.558 1.00 0.00 C ATOM 318 CG1 ILE A 69 -0.750 -2.207 -6.894 1.00 0.00 C ATOM 319 CG2 ILE A 69 0.111 -4.538 -7.167 1.00 0.00 C ATOM 320 CD1 ILE A 69 -1.497 -2.145 -5.559 1.00 0.00 C ATOM 0 H ILE A 69 -0.487 -5.338 -9.741 1.00 0.00 H new ATOM 0 HA ILE A 69 -1.802 -2.660 -9.375 1.00 0.00 H new ATOM 0 HB ILE A 69 -1.962 -3.962 -7.223 1.00 0.00 H new ATOM 0 HG12 ILE A 69 0.318 -2.065 -6.732 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -1.084 -1.401 -7.548 1.00 0.00 H new ATOM 0 HG21 ILE A 69 0.130 -4.654 -6.083 1.00 0.00 H new ATOM 0 HG22 ILE A 69 -0.073 -5.506 -7.633 1.00 0.00 H new ATOM 0 HG23 ILE A 69 1.071 -4.148 -7.507 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -1.316 -1.180 -5.085 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -2.566 -2.268 -5.734 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -1.142 -2.942 -4.906 1.00 0.00 H new ATOM 332 N CYS A 70 0.274 -1.795 -10.361 1.00 0.00 N ATOM 333 CA CYS A 70 1.542 -1.247 -10.928 1.00 0.00 C ATOM 334 C CYS A 70 2.174 -0.241 -9.963 1.00 0.00 C ATOM 335 O CYS A 70 1.506 0.618 -9.420 1.00 0.00 O ATOM 336 CB CYS A 70 1.132 -0.551 -12.226 1.00 0.00 C ATOM 337 SG CYS A 70 0.862 -1.787 -13.521 1.00 0.00 S ATOM 0 H CYS A 70 -0.568 -1.271 -10.599 1.00 0.00 H new ATOM 0 HA CYS A 70 2.282 -2.030 -11.097 1.00 0.00 H new ATOM 0 HB2 CYS A 70 0.223 0.029 -12.068 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.907 0.150 -12.535 1.00 0.00 H new ATOM 342 N PHE A 71 3.462 -0.339 -9.760 1.00 0.00 N ATOM 343 CA PHE A 71 4.159 0.612 -8.845 1.00 0.00 C ATOM 344 C PHE A 71 4.936 1.640 -9.671 1.00 0.00 C ATOM 345 O PHE A 71 6.088 1.437 -10.004 1.00 0.00 O ATOM 346 CB PHE A 71 5.116 -0.254 -8.025 1.00 0.00 C ATOM 347 CG PHE A 71 4.351 -0.942 -6.920 1.00 0.00 C ATOM 348 CD1 PHE A 71 4.049 -0.249 -5.741 1.00 0.00 C ATOM 349 CD2 PHE A 71 3.944 -2.272 -7.073 1.00 0.00 C ATOM 350 CE1 PHE A 71 3.340 -0.887 -4.716 1.00 0.00 C ATOM 351 CE2 PHE A 71 3.235 -2.911 -6.048 1.00 0.00 C ATOM 352 CZ PHE A 71 2.932 -2.218 -4.870 1.00 0.00 C ATOM 0 H PHE A 71 4.064 -1.041 -10.191 1.00 0.00 H new ATOM 0 HA PHE A 71 3.469 1.163 -8.206 1.00 0.00 H new ATOM 0 HB2 PHE A 71 5.594 -0.994 -8.667 1.00 0.00 H new ATOM 0 HB3 PHE A 71 5.910 0.362 -7.603 1.00 0.00 H new ATOM 0 HD1 PHE A 71 4.363 0.778 -5.622 1.00 0.00 H new ATOM 0 HD2 PHE A 71 4.177 -2.806 -7.982 1.00 0.00 H new ATOM 0 HE1 PHE A 71 3.108 -0.353 -3.807 1.00 0.00 H new ATOM 0 HE2 PHE A 71 2.922 -3.938 -6.166 1.00 0.00 H new ATOM 0 HZ PHE A 71 2.384 -2.710 -4.080 1.00 0.00 H new ATOM 362 N CYS A 72 4.305 2.733 -10.015 1.00 0.00 N ATOM 363 CA CYS A 72 4.992 3.776 -10.834 1.00 0.00 C ATOM 364 C CYS A 72 5.385 4.971 -9.965 1.00 0.00 C ATOM 365 O CYS A 72 5.075 5.025 -8.789 1.00 0.00 O ATOM 366 CB CYS A 72 3.961 4.197 -11.882 1.00 0.00 C ATOM 367 SG CYS A 72 3.557 2.784 -12.938 1.00 0.00 S ATOM 0 H CYS A 72 3.340 2.949 -9.763 1.00 0.00 H new ATOM 0 HA CYS A 72 5.910 3.401 -11.286 1.00 0.00 H new ATOM 0 HB2 CYS A 72 3.060 4.567 -11.392 1.00 0.00 H new ATOM 0 HB3 CYS A 72 4.355 5.015 -12.486 1.00 0.00 H new ATOM 372 N LEU A 73 6.061 5.929 -10.542 1.00 0.00 N ATOM 373 CA LEU A 73 6.480 7.135 -9.765 1.00 0.00 C ATOM 374 C LEU A 73 5.276 8.060 -9.550 1.00 0.00 C ATOM 375 O LEU A 73 4.276 7.928 -10.228 1.00 0.00 O ATOM 376 CB LEU A 73 7.535 7.827 -10.636 1.00 0.00 C ATOM 377 CG LEU A 73 8.728 6.893 -10.818 1.00 0.00 C ATOM 378 CD1 LEU A 73 9.503 7.274 -12.086 1.00 0.00 C ATOM 379 CD2 LEU A 73 9.649 7.001 -9.599 1.00 0.00 C ATOM 0 H LEU A 73 6.343 5.929 -11.522 1.00 0.00 H new ATOM 0 HA LEU A 73 6.872 6.878 -8.781 1.00 0.00 H new ATOM 0 HB2 LEU A 73 7.110 8.086 -11.606 1.00 0.00 H new ATOM 0 HB3 LEU A 73 7.855 8.758 -10.169 1.00 0.00 H new ATOM 0 HG LEU A 73 8.370 5.868 -10.916 1.00 0.00 H new ATOM 0 HD11 LEU A 73 10.353 6.603 -12.209 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.847 7.191 -12.952 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.861 8.300 -11.999 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.502 6.334 -9.727 1.00 0.00 H new ATOM 0 HD22 LEU A 73 10.002 8.027 -9.500 1.00 0.00 H new ATOM 0 HD23 LEU A 73 9.099 6.718 -8.701 1.00 0.00 H new ATOM 391 N PRO A 74 5.407 8.987 -8.625 1.00 0.00 N ATOM 392 CA PRO A 74 4.299 9.935 -8.362 1.00 0.00 C ATOM 393 C PRO A 74 4.092 10.879 -9.556 1.00 0.00 C ATOM 394 O PRO A 74 3.121 11.612 -9.605 1.00 0.00 O ATOM 395 CB PRO A 74 4.762 10.701 -7.123 1.00 0.00 C ATOM 396 CG PRO A 74 6.250 10.585 -7.137 1.00 0.00 C ATOM 397 CD PRO A 74 6.566 9.248 -7.752 1.00 0.00 C ATOM 0 HA PRO A 74 3.341 9.437 -8.211 1.00 0.00 H new ATOM 0 HB2 PRO A 74 4.446 11.744 -7.162 1.00 0.00 H new ATOM 0 HB3 PRO A 74 4.340 10.274 -6.213 1.00 0.00 H new ATOM 0 HG2 PRO A 74 6.697 11.394 -7.715 1.00 0.00 H new ATOM 0 HG3 PRO A 74 6.654 10.653 -6.127 1.00 0.00 H new ATOM 0 HD2 PRO A 74 7.497 9.277 -8.319 1.00 0.00 H new ATOM 0 HD3 PRO A 74 6.679 8.474 -6.993 1.00 0.00 H new ATOM 405 N ALA A 75 4.986 10.865 -10.525 1.00 0.00 N ATOM 406 CA ALA A 75 4.816 11.761 -11.708 1.00 0.00 C ATOM 407 C ALA A 75 4.005 11.061 -12.811 1.00 0.00 C ATOM 408 O ALA A 75 3.902 11.561 -13.916 1.00 0.00 O ATOM 409 CB ALA A 75 6.239 12.046 -12.191 1.00 0.00 C ATOM 0 H ALA A 75 5.818 10.275 -10.542 1.00 0.00 H new ATOM 0 HA ALA A 75 4.274 12.672 -11.455 1.00 0.00 H new ATOM 0 HB1 ALA A 75 6.203 12.701 -13.062 1.00 0.00 H new ATOM 0 HB2 ALA A 75 6.803 12.532 -11.395 1.00 0.00 H new ATOM 0 HB3 ALA A 75 6.726 11.109 -12.461 1.00 0.00 H new ATOM 415 N PHE A 76 3.428 9.913 -12.527 1.00 0.00 N ATOM 416 CA PHE A 76 2.628 9.196 -13.569 1.00 0.00 C ATOM 417 C PHE A 76 1.185 9.008 -13.095 1.00 0.00 C ATOM 418 O PHE A 76 0.884 9.148 -11.925 1.00 0.00 O ATOM 419 CB PHE A 76 3.319 7.845 -13.739 1.00 0.00 C ATOM 420 CG PHE A 76 4.631 8.042 -14.458 1.00 0.00 C ATOM 421 CD1 PHE A 76 4.649 8.602 -15.741 1.00 0.00 C ATOM 422 CD2 PHE A 76 5.829 7.668 -13.841 1.00 0.00 C ATOM 423 CE1 PHE A 76 5.868 8.788 -16.406 1.00 0.00 C ATOM 424 CE2 PHE A 76 7.046 7.852 -14.505 1.00 0.00 C ATOM 425 CZ PHE A 76 7.066 8.412 -15.788 1.00 0.00 C ATOM 0 H PHE A 76 3.478 9.446 -11.622 1.00 0.00 H new ATOM 0 HA PHE A 76 2.582 9.750 -14.507 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.490 7.386 -12.765 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.680 7.166 -14.303 1.00 0.00 H new ATOM 0 HD1 PHE A 76 3.724 8.890 -16.218 1.00 0.00 H new ATOM 0 HD2 PHE A 76 5.814 7.237 -12.851 1.00 0.00 H new ATOM 0 HE1 PHE A 76 5.883 9.221 -17.395 1.00 0.00 H new ATOM 0 HE2 PHE A 76 7.971 7.562 -14.028 1.00 0.00 H new ATOM 0 HZ PHE A 76 8.006 8.554 -16.301 1.00 0.00 H new ATOM 435 N GLU A 77 0.292 8.688 -13.999 1.00 0.00 N ATOM 436 CA GLU A 77 -1.137 8.487 -13.609 1.00 0.00 C ATOM 437 C GLU A 77 -1.788 7.428 -14.504 1.00 0.00 C ATOM 438 O GLU A 77 -1.222 7.006 -15.498 1.00 0.00 O ATOM 439 CB GLU A 77 -1.800 9.851 -13.820 1.00 0.00 C ATOM 440 CG GLU A 77 -2.748 10.148 -12.655 1.00 0.00 C ATOM 441 CD GLU A 77 -4.168 9.715 -13.026 1.00 0.00 C ATOM 442 OE1 GLU A 77 -4.585 10.010 -14.135 1.00 0.00 O ATOM 443 OE2 GLU A 77 -4.814 9.097 -12.196 1.00 0.00 O ATOM 0 H GLU A 77 0.492 8.557 -14.991 1.00 0.00 H new ATOM 0 HA GLU A 77 -1.239 8.138 -12.581 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.040 10.629 -13.891 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.351 9.857 -14.761 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -2.418 9.620 -11.760 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -2.731 11.212 -12.421 1.00 0.00 H new ATOM 450 N GLY A 78 -2.974 6.998 -14.156 1.00 0.00 N ATOM 451 CA GLY A 78 -3.677 5.966 -14.974 1.00 0.00 C ATOM 452 C GLY A 78 -3.601 4.613 -14.262 1.00 0.00 C ATOM 453 O GLY A 78 -2.676 4.348 -13.516 1.00 0.00 O ATOM 0 H GLY A 78 -3.488 7.320 -13.336 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.718 6.252 -15.124 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -3.220 5.896 -15.961 1.00 0.00 H new ATOM 457 N ARG A 79 -4.566 3.756 -14.488 1.00 0.00 N ATOM 458 CA ARG A 79 -4.554 2.412 -13.827 1.00 0.00 C ATOM 459 C ARG A 79 -3.290 1.645 -14.223 1.00 0.00 C ATOM 460 O ARG A 79 -2.639 1.033 -13.396 1.00 0.00 O ATOM 461 CB ARG A 79 -5.802 1.693 -14.344 1.00 0.00 C ATOM 462 CG ARG A 79 -5.925 0.328 -13.664 1.00 0.00 C ATOM 463 CD ARG A 79 -7.325 -0.240 -13.904 1.00 0.00 C ATOM 464 NE ARG A 79 -8.188 0.411 -12.871 1.00 0.00 N ATOM 465 CZ ARG A 79 -9.471 0.624 -13.085 1.00 0.00 C ATOM 466 NH1 ARG A 79 -10.092 0.088 -14.110 1.00 0.00 N ATOM 467 NH2 ARG A 79 -10.141 1.373 -12.254 1.00 0.00 N ATOM 0 H ARG A 79 -5.362 3.928 -15.102 1.00 0.00 H new ATOM 0 HA ARG A 79 -4.556 2.489 -12.740 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.690 2.293 -14.142 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.741 1.568 -15.425 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -5.172 -0.355 -14.058 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -5.739 0.425 -12.594 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -7.676 -0.014 -14.911 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -7.334 -1.325 -13.800 1.00 0.00 H new ATOM 0 HE ARG A 79 -7.776 0.696 -11.983 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -9.581 -0.508 -14.761 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -11.086 0.267 -14.255 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -9.672 1.787 -11.449 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -11.134 1.545 -12.409 1.00 0.00 H new ATOM 481 N ASN A 80 -2.939 1.681 -15.482 1.00 0.00 N ATOM 482 CA ASN A 80 -1.714 0.968 -15.948 1.00 0.00 C ATOM 483 C ASN A 80 -0.596 1.978 -16.218 1.00 0.00 C ATOM 484 O ASN A 80 0.263 1.760 -17.049 1.00 0.00 O ATOM 485 CB ASN A 80 -2.129 0.265 -17.241 1.00 0.00 C ATOM 486 CG ASN A 80 -2.885 -1.022 -16.905 1.00 0.00 C ATOM 487 OD1 ASN A 80 -2.212 -2.106 -16.635 1.00 0.00 O flip ATOM 488 ND2 ASN A 80 -4.100 -1.040 -16.888 1.00 0.00 N flip ATOM 0 H ASN A 80 -3.452 2.177 -16.211 1.00 0.00 H new ATOM 0 HA ASN A 80 -1.337 0.262 -15.209 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -2.759 0.923 -17.839 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -1.248 0.035 -17.841 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -4.626 -0.192 -17.099 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -4.594 -1.903 -16.662 1.00 0.00 H new ATOM 495 N CYS A 81 -0.608 3.089 -15.518 1.00 0.00 N ATOM 496 CA CYS A 81 0.445 4.138 -15.717 1.00 0.00 C ATOM 497 C CYS A 81 0.537 4.539 -17.194 1.00 0.00 C ATOM 498 O CYS A 81 1.604 4.543 -17.779 1.00 0.00 O ATOM 499 CB CYS A 81 1.756 3.501 -15.249 1.00 0.00 C ATOM 500 SG CYS A 81 1.642 3.108 -13.487 1.00 0.00 S ATOM 0 H CYS A 81 -1.308 3.316 -14.812 1.00 0.00 H new ATOM 0 HA CYS A 81 0.217 5.046 -15.159 1.00 0.00 H new ATOM 0 HB2 CYS A 81 1.957 2.596 -15.822 1.00 0.00 H new ATOM 0 HB3 CYS A 81 2.588 4.183 -15.427 1.00 0.00 H new ATOM 505 N GLU A 82 -0.574 4.877 -17.795 1.00 0.00 N ATOM 506 CA GLU A 82 -0.558 5.283 -19.233 1.00 0.00 C ATOM 507 C GLU A 82 -0.777 6.796 -19.368 1.00 0.00 C ATOM 508 O GLU A 82 -1.166 7.279 -20.415 1.00 0.00 O ATOM 509 CB GLU A 82 -1.709 4.507 -19.886 1.00 0.00 C ATOM 510 CG GLU A 82 -3.037 4.851 -19.197 1.00 0.00 C ATOM 511 CD GLU A 82 -3.430 3.723 -18.238 1.00 0.00 C ATOM 512 OE1 GLU A 82 -2.850 3.654 -17.168 1.00 0.00 O ATOM 513 OE2 GLU A 82 -4.303 2.949 -18.592 1.00 0.00 O ATOM 0 H GLU A 82 -1.493 4.890 -17.352 1.00 0.00 H new ATOM 0 HA GLU A 82 0.398 5.063 -19.708 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -1.767 4.752 -20.947 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -1.521 3.436 -19.816 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -2.942 5.789 -18.650 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -3.818 4.995 -19.943 1.00 0.00 H new ATOM 520 N THR A 83 -0.530 7.546 -18.320 1.00 0.00 N ATOM 521 CA THR A 83 -0.724 9.025 -18.390 1.00 0.00 C ATOM 522 C THR A 83 0.386 9.742 -17.615 1.00 0.00 C ATOM 523 O THR A 83 0.427 9.704 -16.400 1.00 0.00 O ATOM 524 CB THR A 83 -2.084 9.275 -17.736 1.00 0.00 C ATOM 525 OG1 THR A 83 -3.079 8.523 -18.415 1.00 0.00 O ATOM 526 CG2 THR A 83 -2.425 10.765 -17.814 1.00 0.00 C ATOM 0 H THR A 83 -0.202 7.195 -17.420 1.00 0.00 H new ATOM 0 HA THR A 83 -0.688 9.400 -19.413 1.00 0.00 H new ATOM 0 HB THR A 83 -2.046 8.968 -16.691 1.00 0.00 H new ATOM 0 HG1 THR A 83 -3.951 8.681 -17.996 1.00 0.00 H new ATOM 0 HG21 THR A 83 -3.394 10.941 -17.348 1.00 0.00 H new ATOM 0 HG22 THR A 83 -1.661 11.341 -17.292 1.00 0.00 H new ATOM 0 HG23 THR A 83 -2.463 11.075 -18.858 1.00 0.00 H new ATOM 534 N HIS A 84 1.282 10.393 -18.312 1.00 0.00 N ATOM 535 CA HIS A 84 2.393 11.116 -17.624 1.00 0.00 C ATOM 536 C HIS A 84 1.922 12.500 -17.170 1.00 0.00 C ATOM 537 O HIS A 84 1.742 13.397 -17.972 1.00 0.00 O ATOM 538 CB HIS A 84 3.495 11.243 -18.678 1.00 0.00 C ATOM 539 CG HIS A 84 4.817 11.475 -17.999 1.00 0.00 C ATOM 540 ND1 HIS A 84 6.025 11.216 -18.625 1.00 0.00 N ATOM 541 CD2 HIS A 84 5.137 11.941 -16.747 1.00 0.00 C ATOM 542 CE1 HIS A 84 7.007 11.525 -17.758 1.00 0.00 C ATOM 543 NE2 HIS A 84 6.520 11.972 -16.598 1.00 0.00 N ATOM 0 H HIS A 84 1.292 10.455 -19.330 1.00 0.00 H new ATOM 0 HA HIS A 84 2.739 10.591 -16.734 1.00 0.00 H new ATOM 0 HB2 HIS A 84 3.539 10.338 -19.283 1.00 0.00 H new ATOM 0 HB3 HIS A 84 3.272 12.068 -19.354 1.00 0.00 H new ATOM 0 HD2 HIS A 84 4.423 12.238 -15.993 1.00 0.00 H new ATOM 0 HE1 HIS A 84 8.060 11.424 -17.974 1.00 0.00 H new ATOM 0 HE2 HIS A 84 7.048 12.272 -15.779 1.00 0.00 H new ATOM 551 N LYS A 85 1.720 12.676 -15.889 1.00 0.00 N ATOM 552 CA LYS A 85 1.260 13.998 -15.371 1.00 0.00 C ATOM 553 C LYS A 85 2.455 14.933 -15.165 1.00 0.00 C ATOM 554 O LYS A 85 2.363 16.127 -15.372 1.00 0.00 O ATOM 555 CB LYS A 85 0.585 13.688 -14.034 1.00 0.00 C ATOM 556 CG LYS A 85 -0.832 13.169 -14.285 1.00 0.00 C ATOM 557 CD LYS A 85 -1.786 14.354 -14.450 1.00 0.00 C ATOM 558 CE LYS A 85 -2.254 14.830 -13.072 1.00 0.00 C ATOM 559 NZ LYS A 85 -2.296 16.315 -13.174 1.00 0.00 N ATOM 0 H LYS A 85 1.855 11.958 -15.178 1.00 0.00 H new ATOM 0 HA LYS A 85 0.583 14.498 -16.063 1.00 0.00 H new ATOM 0 HB2 LYS A 85 1.164 12.945 -13.486 1.00 0.00 H new ATOM 0 HB3 LYS A 85 0.551 14.585 -13.415 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -0.850 12.546 -15.180 1.00 0.00 H new ATOM 0 HG3 LYS A 85 -1.154 12.542 -13.454 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -1.285 15.167 -14.976 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -2.644 14.062 -15.056 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -3.235 14.423 -12.825 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -1.569 14.507 -12.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -2.135 16.732 -12.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -1.555 16.639 -13.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -3.227 16.612 -13.530 1.00 0.00 H new ATOM 573 N ASP A 86 3.580 14.394 -14.756 1.00 0.00 N ATOM 574 CA ASP A 86 4.801 15.237 -14.529 1.00 0.00 C ATOM 575 C ASP A 86 4.483 16.416 -13.599 1.00 0.00 C ATOM 576 O ASP A 86 5.105 17.458 -13.669 1.00 0.00 O ATOM 577 CB ASP A 86 5.212 15.744 -15.915 1.00 0.00 C ATOM 578 CG ASP A 86 6.268 14.809 -16.509 1.00 0.00 C ATOM 579 OD1 ASP A 86 7.175 14.435 -15.784 1.00 0.00 O ATOM 580 OD2 ASP A 86 6.150 14.481 -17.678 1.00 0.00 O ATOM 0 H ASP A 86 3.706 13.399 -14.568 1.00 0.00 H new ATOM 0 HA ASP A 86 5.598 14.667 -14.052 1.00 0.00 H new ATOM 0 HB2 ASP A 86 4.342 15.790 -16.570 1.00 0.00 H new ATOM 0 HB3 ASP A 86 5.608 16.757 -15.841 1.00 0.00 H new ATOM 585 N ASP A 87 3.515 16.253 -12.727 1.00 0.00 N ATOM 586 CA ASP A 87 3.139 17.355 -11.779 1.00 0.00 C ATOM 587 C ASP A 87 2.863 18.658 -12.541 1.00 0.00 C ATOM 588 O ASP A 87 3.045 19.741 -12.018 1.00 0.00 O ATOM 589 CB ASP A 87 4.343 17.521 -10.848 1.00 0.00 C ATOM 590 CG ASP A 87 4.518 16.255 -10.006 1.00 0.00 C ATOM 591 OD1 ASP A 87 3.651 15.987 -9.190 1.00 0.00 O ATOM 592 OD2 ASP A 87 5.514 15.576 -10.192 1.00 0.00 O ATOM 0 H ASP A 87 2.965 15.399 -12.630 1.00 0.00 H new ATOM 0 HA ASP A 87 2.229 17.118 -11.227 1.00 0.00 H new ATOM 0 HB2 ASP A 87 5.244 17.709 -11.432 1.00 0.00 H new ATOM 0 HB3 ASP A 87 4.198 18.385 -10.199 1.00 0.00 H new ATOM 597 N GLY A 88 2.425 18.553 -13.770 1.00 0.00 N ATOM 598 CA GLY A 88 2.134 19.777 -14.574 1.00 0.00 C ATOM 599 C GLY A 88 0.749 19.655 -15.209 1.00 0.00 C ATOM 600 O GLY A 88 -0.260 19.692 -14.528 1.00 0.00 O ATOM 0 H GLY A 88 2.256 17.670 -14.252 1.00 0.00 H new ATOM 0 HA2 GLY A 88 2.177 20.661 -13.938 1.00 0.00 H new ATOM 0 HA3 GLY A 88 2.890 19.904 -15.348 1.00 0.00 H new ATOM 604 N SER A 89 0.693 19.512 -16.508 1.00 0.00 N ATOM 605 CA SER A 89 -0.625 19.387 -17.199 1.00 0.00 C ATOM 606 C SER A 89 -0.987 17.911 -17.385 1.00 0.00 C ATOM 607 O SER A 89 -0.135 17.084 -17.653 1.00 0.00 O ATOM 608 CB SER A 89 -0.428 20.066 -18.553 1.00 0.00 C ATOM 609 OG SER A 89 -1.622 20.746 -18.916 1.00 0.00 O ATOM 0 H SER A 89 1.507 19.476 -17.122 1.00 0.00 H new ATOM 0 HA SER A 89 -1.435 19.842 -16.629 1.00 0.00 H new ATOM 0 HB2 SER A 89 0.403 20.769 -18.503 1.00 0.00 H new ATOM 0 HB3 SER A 89 -0.173 19.325 -19.311 1.00 0.00 H new ATOM 0 HG SER A 89 -1.498 21.184 -19.784 1.00 0.00 H new ATOM 615 N ALA A 90 -2.246 17.579 -17.245 1.00 0.00 N ATOM 616 CA ALA A 90 -2.674 16.157 -17.412 1.00 0.00 C ATOM 617 C ALA A 90 -2.933 15.853 -18.890 1.00 0.00 C ATOM 618 O ALA A 90 -3.366 14.750 -19.180 1.00 0.00 O ATOM 619 CB ALA A 90 -3.966 16.037 -16.605 1.00 0.00 C ATOM 620 OXT ALA A 90 -2.693 16.728 -19.706 1.00 0.00 O ATOM 0 H ALA A 90 -2.997 18.233 -17.022 1.00 0.00 H new ATOM 0 HA ALA A 90 -1.914 15.453 -17.072 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -4.346 15.018 -16.677 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -3.766 16.277 -15.561 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -4.708 16.730 -17.001 1.00 0.00 H new TER 626 ALA A 90