USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=9 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 -140:sc= 0.00433 USER MOD Set 1.2: A 80 ASN : amide:sc= -0.969 K(o=-0.97,f=-6.8!) USER MOD Single : A 45 SER OG : rot 32:sc= 0.21 USER MOD Single : A 49 GLN : amide:sc= -3.05 X(o=-3.1,f=-3.5!) 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=-0.098) USER MOD Single : A 57 ASN : amide:sc= -2.76 K(o=-2.8,f=-2.1) 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 X(o=0,f=0) USER MOD Single : A 66 GLN : amide:sc= -0.195 X(o=-0.19,f=-0.014) USER MOD Single : A 67 SER OG : rot -101:sc= 0.0473 USER MOD Single : A 83 THR OG1 : rot 180:sc= -0.023 USER MOD Single : A 84 HIS : no HD1:sc= -4.27! C(o=-4.3!,f=-5.2!) USER MOD Single : A 85 LYS NZ :NH3+ -113:sc= -0.25 (180deg=-0.681) USER MOD Single : A 89 SER OG : rot -42:sc= 0.563 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 -5.248 -20.146 -5.440 1.00 0.00 N ATOM 2 CA SER A 45 -4.209 -19.630 -6.378 1.00 0.00 C ATOM 3 C SER A 45 -4.816 -18.586 -7.318 1.00 0.00 C ATOM 4 O SER A 45 -5.975 -18.666 -7.681 1.00 0.00 O ATOM 5 CB SER A 45 -3.743 -20.854 -7.165 1.00 0.00 C ATOM 6 OG SER A 45 -3.223 -21.822 -6.263 1.00 0.00 O ATOM 0 HA SER A 45 -3.385 -19.144 -5.855 1.00 0.00 H new ATOM 0 HB2 SER A 45 -4.574 -21.276 -7.730 1.00 0.00 H new ATOM 0 HB3 SER A 45 -2.980 -20.567 -7.888 1.00 0.00 H new ATOM 0 HG SER A 45 -3.702 -21.765 -5.410 1.00 0.00 H new ATOM 14 N ASP A 46 -4.041 -17.607 -7.712 1.00 0.00 N ATOM 15 CA ASP A 46 -4.564 -16.553 -8.630 1.00 0.00 C ATOM 16 C ASP A 46 -3.837 -16.614 -9.977 1.00 0.00 C ATOM 17 O ASP A 46 -2.695 -17.027 -10.055 1.00 0.00 O ATOM 18 CB ASP A 46 -4.271 -15.230 -7.920 1.00 0.00 C ATOM 19 CG ASP A 46 -5.096 -15.146 -6.635 1.00 0.00 C ATOM 20 OD1 ASP A 46 -4.643 -15.663 -5.628 1.00 0.00 O ATOM 21 OD2 ASP A 46 -6.168 -14.565 -6.681 1.00 0.00 O ATOM 0 H ASP A 46 -3.066 -17.493 -7.436 1.00 0.00 H new ATOM 0 HA ASP A 46 -5.627 -16.677 -8.839 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -3.208 -15.157 -7.688 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -4.512 -14.393 -8.575 1.00 0.00 H new ATOM 26 N GLY A 47 -4.493 -16.208 -11.034 1.00 0.00 N ATOM 27 CA GLY A 47 -3.850 -16.240 -12.381 1.00 0.00 C ATOM 28 C GLY A 47 -2.640 -15.304 -12.394 1.00 0.00 C ATOM 29 O GLY A 47 -2.207 -14.824 -11.364 1.00 0.00 O ATOM 0 H GLY A 47 -5.450 -15.855 -11.021 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -3.539 -17.256 -12.623 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -4.566 -15.936 -13.144 1.00 0.00 H new ATOM 33 N ASP A 48 -2.095 -15.042 -13.555 1.00 0.00 N ATOM 34 CA ASP A 48 -0.911 -14.138 -13.646 1.00 0.00 C ATOM 35 C ASP A 48 -1.301 -12.823 -14.327 1.00 0.00 C ATOM 36 O ASP A 48 -1.695 -12.806 -15.478 1.00 0.00 O ATOM 37 CB ASP A 48 0.107 -14.901 -14.496 1.00 0.00 C ATOM 38 CG ASP A 48 1.515 -14.660 -13.947 1.00 0.00 C ATOM 39 OD1 ASP A 48 2.044 -13.584 -14.176 1.00 0.00 O ATOM 40 OD2 ASP A 48 2.041 -15.556 -13.306 1.00 0.00 O ATOM 0 H ASP A 48 -2.421 -15.417 -14.446 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.511 -13.881 -12.665 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -0.121 -15.967 -14.486 1.00 0.00 H new ATOM 0 HB3 ASP A 48 0.049 -14.573 -15.534 1.00 0.00 H new ATOM 45 N GLN A 49 -1.191 -11.725 -13.623 1.00 0.00 N ATOM 46 CA GLN A 49 -1.551 -10.406 -14.221 1.00 0.00 C ATOM 47 C GLN A 49 -0.306 -9.732 -14.802 1.00 0.00 C ATOM 48 O GLN A 49 -0.386 -8.970 -15.747 1.00 0.00 O ATOM 49 CB GLN A 49 -2.112 -9.585 -13.061 1.00 0.00 C ATOM 50 CG GLN A 49 -3.370 -10.263 -12.516 1.00 0.00 C ATOM 51 CD GLN A 49 -2.979 -11.287 -11.448 1.00 0.00 C ATOM 52 OE1 GLN A 49 -2.963 -12.474 -11.707 1.00 0.00 O ATOM 53 NE2 GLN A 49 -2.661 -10.876 -10.252 1.00 0.00 N ATOM 0 H GLN A 49 -0.866 -11.686 -12.657 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.269 -10.504 -15.035 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -1.365 -9.493 -12.272 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.347 -8.575 -13.397 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.042 -9.518 -12.091 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.910 -10.755 -13.325 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -2.674 -9.879 -10.035 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.399 -11.551 -9.534 1.00 0.00 H new ATOM 62 N CYS A 50 0.845 -10.009 -14.241 1.00 0.00 N ATOM 63 CA CYS A 50 2.104 -9.389 -14.754 1.00 0.00 C ATOM 64 C CYS A 50 2.748 -10.293 -15.808 1.00 0.00 C ATOM 65 O CYS A 50 3.933 -10.563 -15.765 1.00 0.00 O ATOM 66 CB CYS A 50 3.010 -9.264 -13.529 1.00 0.00 C ATOM 67 SG CYS A 50 2.258 -8.135 -12.330 1.00 0.00 S ATOM 0 H CYS A 50 0.966 -10.639 -13.448 1.00 0.00 H new ATOM 0 HA CYS A 50 1.926 -8.425 -15.230 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.162 -10.243 -13.075 1.00 0.00 H new ATOM 0 HB3 CYS A 50 3.991 -8.894 -13.826 1.00 0.00 H new ATOM 72 N ALA A 51 1.973 -10.760 -16.754 1.00 0.00 N ATOM 73 CA ALA A 51 2.535 -11.649 -17.819 1.00 0.00 C ATOM 74 C ALA A 51 3.498 -10.864 -18.713 1.00 0.00 C ATOM 75 O ALA A 51 4.688 -11.114 -18.725 1.00 0.00 O ATOM 76 CB ALA A 51 1.325 -12.128 -18.625 1.00 0.00 C ATOM 0 H ALA A 51 0.975 -10.565 -16.836 1.00 0.00 H new ATOM 0 HA ALA A 51 3.099 -12.483 -17.400 1.00 0.00 H new ATOM 0 HB1 ALA A 51 1.659 -12.787 -19.427 1.00 0.00 H new ATOM 0 HB2 ALA A 51 0.643 -12.671 -17.970 1.00 0.00 H new ATOM 0 HB3 ALA A 51 0.810 -11.268 -19.053 1.00 0.00 H new ATOM 82 N SER A 52 2.989 -9.918 -19.462 1.00 0.00 N ATOM 83 CA SER A 52 3.868 -9.111 -20.360 1.00 0.00 C ATOM 84 C SER A 52 4.180 -7.752 -19.725 1.00 0.00 C ATOM 85 O SER A 52 4.445 -6.785 -20.412 1.00 0.00 O ATOM 86 CB SER A 52 3.059 -8.931 -21.644 1.00 0.00 C ATOM 87 OG SER A 52 3.170 -10.104 -22.438 1.00 0.00 O ATOM 0 H SER A 52 2.000 -9.670 -19.490 1.00 0.00 H new ATOM 0 HA SER A 52 4.826 -9.598 -20.544 1.00 0.00 H new ATOM 0 HB2 SER A 52 2.013 -8.738 -21.404 1.00 0.00 H new ATOM 0 HB3 SER A 52 3.424 -8.067 -22.199 1.00 0.00 H new ATOM 0 HG SER A 52 2.651 -9.992 -23.261 1.00 0.00 H new ATOM 93 N SER A 53 4.150 -7.673 -18.415 1.00 0.00 N ATOM 94 CA SER A 53 4.444 -6.378 -17.715 1.00 0.00 C ATOM 95 C SER A 53 3.586 -5.234 -18.287 1.00 0.00 C ATOM 96 O SER A 53 4.052 -4.475 -19.113 1.00 0.00 O ATOM 97 CB SER A 53 5.929 -6.113 -17.966 1.00 0.00 C ATOM 98 OG SER A 53 6.369 -5.064 -17.112 1.00 0.00 O ATOM 0 H SER A 53 3.933 -8.454 -17.796 1.00 0.00 H new ATOM 0 HA SER A 53 4.212 -6.435 -16.651 1.00 0.00 H new ATOM 0 HB2 SER A 53 6.508 -7.017 -17.779 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.091 -5.841 -19.009 1.00 0.00 H new ATOM 0 HG SER A 53 7.321 -4.892 -17.269 1.00 0.00 H new ATOM 104 N PRO A 54 2.355 -5.141 -17.829 1.00 0.00 N ATOM 105 CA PRO A 54 1.453 -4.068 -18.319 1.00 0.00 C ATOM 106 C PRO A 54 1.875 -2.704 -17.757 1.00 0.00 C ATOM 107 O PRO A 54 1.545 -1.671 -18.308 1.00 0.00 O ATOM 108 CB PRO A 54 0.082 -4.475 -17.783 1.00 0.00 C ATOM 109 CG PRO A 54 0.370 -5.324 -16.586 1.00 0.00 C ATOM 110 CD PRO A 54 1.692 -6.001 -16.834 1.00 0.00 C ATOM 0 HA PRO A 54 1.469 -3.964 -19.404 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.511 -3.601 -17.513 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.486 -5.028 -18.531 1.00 0.00 H new ATOM 0 HG2 PRO A 54 0.412 -4.715 -15.683 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.419 -6.061 -16.437 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.279 -6.077 -15.919 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.556 -7.015 -17.211 1.00 0.00 H new ATOM 118 N CYS A 55 2.597 -2.694 -16.662 1.00 0.00 N ATOM 119 CA CYS A 55 3.038 -1.394 -16.060 1.00 0.00 C ATOM 120 C CYS A 55 3.920 -0.631 -17.053 1.00 0.00 C ATOM 121 O CYS A 55 4.919 -1.140 -17.525 1.00 0.00 O ATOM 122 CB CYS A 55 3.848 -1.769 -14.813 1.00 0.00 C ATOM 123 SG CYS A 55 2.832 -2.750 -13.674 1.00 0.00 S ATOM 0 H CYS A 55 2.900 -3.528 -16.159 1.00 0.00 H new ATOM 0 HA CYS A 55 2.192 -0.753 -15.813 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.733 -2.336 -15.103 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.198 -0.866 -14.313 1.00 0.00 H new ATOM 128 N GLN A 56 3.555 0.585 -17.377 1.00 0.00 N ATOM 129 CA GLN A 56 4.368 1.385 -18.343 1.00 0.00 C ATOM 130 C GLN A 56 5.360 2.285 -17.599 1.00 0.00 C ATOM 131 O GLN A 56 5.508 2.204 -16.394 1.00 0.00 O ATOM 132 CB GLN A 56 3.350 2.231 -19.108 1.00 0.00 C ATOM 133 CG GLN A 56 2.388 1.316 -19.868 1.00 0.00 C ATOM 134 CD GLN A 56 2.878 1.135 -21.306 1.00 0.00 C ATOM 135 OE1 GLN A 56 3.836 0.429 -21.549 1.00 0.00 O ATOM 136 NE2 GLN A 56 2.259 1.750 -22.276 1.00 0.00 N ATOM 0 H GLN A 56 2.728 1.058 -17.013 1.00 0.00 H new ATOM 0 HA GLN A 56 4.957 0.750 -19.005 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.795 2.864 -18.416 1.00 0.00 H new ATOM 0 HB3 GLN A 56 3.863 2.894 -19.804 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.322 0.348 -19.371 1.00 0.00 H new ATOM 0 HG3 GLN A 56 1.386 1.744 -19.866 1.00 0.00 H new ATOM 0 HE21 GLN A 56 1.454 2.343 -22.073 1.00 0.00 H new ATOM 0 HE22 GLN A 56 2.580 1.638 -23.238 1.00 0.00 H new ATOM 145 N ASN A 57 6.038 3.149 -18.317 1.00 0.00 N ATOM 146 CA ASN A 57 7.029 4.078 -17.680 1.00 0.00 C ATOM 147 C ASN A 57 8.037 3.311 -16.815 1.00 0.00 C ATOM 148 O ASN A 57 8.565 3.836 -15.852 1.00 0.00 O ATOM 149 CB ASN A 57 6.195 5.031 -16.821 1.00 0.00 C ATOM 150 CG ASN A 57 5.442 6.005 -17.728 1.00 0.00 C ATOM 151 OD1 ASN A 57 6.048 6.737 -18.486 1.00 0.00 O ATOM 152 ND2 ASN A 57 4.140 6.043 -17.687 1.00 0.00 N ATOM 0 H ASN A 57 5.947 3.252 -19.328 1.00 0.00 H new ATOM 0 HA ASN A 57 7.616 4.609 -18.430 1.00 0.00 H new ATOM 0 HB2 ASN A 57 5.490 4.466 -16.211 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.841 5.580 -16.136 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.629 6.687 -18.291 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.632 5.429 -17.051 1.00 0.00 H new ATOM 159 N GLY A 58 8.312 2.078 -17.158 1.00 0.00 N ATOM 160 CA GLY A 58 9.292 1.276 -16.367 1.00 0.00 C ATOM 161 C GLY A 58 8.778 1.092 -14.939 1.00 0.00 C ATOM 162 O GLY A 58 9.522 1.205 -13.984 1.00 0.00 O ATOM 0 H GLY A 58 7.899 1.592 -17.954 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.444 0.304 -16.837 1.00 0.00 H new ATOM 0 HA3 GLY A 58 10.259 1.778 -16.353 1.00 0.00 H new ATOM 166 N GLY A 59 7.510 0.807 -14.790 1.00 0.00 N ATOM 167 CA GLY A 59 6.938 0.612 -13.425 1.00 0.00 C ATOM 168 C GLY A 59 7.014 -0.867 -13.041 1.00 0.00 C ATOM 169 O GLY A 59 7.139 -1.730 -13.890 1.00 0.00 O ATOM 0 H GLY A 59 6.845 0.701 -15.556 1.00 0.00 H new ATOM 0 HA2 GLY A 59 7.486 1.214 -12.701 1.00 0.00 H new ATOM 0 HA3 GLY A 59 5.902 0.951 -13.402 1.00 0.00 H new ATOM 173 N SER A 60 6.935 -1.162 -11.769 1.00 0.00 N ATOM 174 CA SER A 60 6.999 -2.585 -11.319 1.00 0.00 C ATOM 175 C SER A 60 5.590 -3.183 -11.272 1.00 0.00 C ATOM 176 O SER A 60 4.645 -2.533 -10.867 1.00 0.00 O ATOM 177 CB SER A 60 7.610 -2.532 -9.919 1.00 0.00 C ATOM 178 OG SER A 60 8.571 -3.572 -9.788 1.00 0.00 O ATOM 0 H SER A 60 6.829 -0.477 -11.021 1.00 0.00 H new ATOM 0 HA SER A 60 7.587 -3.208 -11.993 1.00 0.00 H new ATOM 0 HB2 SER A 60 8.080 -1.563 -9.751 1.00 0.00 H new ATOM 0 HB3 SER A 60 6.831 -2.643 -9.165 1.00 0.00 H new ATOM 0 HG SER A 60 8.967 -3.541 -8.892 1.00 0.00 H new ATOM 184 N CYS A 61 5.445 -4.417 -11.688 1.00 0.00 N ATOM 185 CA CYS A 61 4.099 -5.063 -11.674 1.00 0.00 C ATOM 186 C CYS A 61 4.014 -6.096 -10.547 1.00 0.00 C ATOM 187 O CYS A 61 4.838 -6.985 -10.445 1.00 0.00 O ATOM 188 CB CYS A 61 3.975 -5.748 -13.035 1.00 0.00 C ATOM 189 SG CYS A 61 2.280 -6.341 -13.259 1.00 0.00 S ATOM 0 H CYS A 61 6.203 -5.004 -12.037 1.00 0.00 H new ATOM 0 HA CYS A 61 3.300 -4.342 -11.503 1.00 0.00 H new ATOM 0 HB2 CYS A 61 4.236 -5.050 -13.831 1.00 0.00 H new ATOM 0 HB3 CYS A 61 4.675 -6.581 -13.100 1.00 0.00 H new ATOM 194 N LYS A 62 3.020 -5.981 -9.703 1.00 0.00 N ATOM 195 CA LYS A 62 2.868 -6.952 -8.579 1.00 0.00 C ATOM 196 C LYS A 62 1.471 -7.578 -8.611 1.00 0.00 C ATOM 197 O LYS A 62 0.475 -6.886 -8.710 1.00 0.00 O ATOM 198 CB LYS A 62 3.055 -6.120 -7.309 1.00 0.00 C ATOM 199 CG LYS A 62 3.819 -6.941 -6.269 1.00 0.00 C ATOM 200 CD LYS A 62 2.828 -7.745 -5.424 1.00 0.00 C ATOM 201 CE LYS A 62 3.528 -8.977 -4.848 1.00 0.00 C ATOM 202 NZ LYS A 62 2.703 -9.374 -3.673 1.00 0.00 N ATOM 0 H LYS A 62 2.306 -5.254 -9.745 1.00 0.00 H new ATOM 0 HA LYS A 62 3.585 -7.771 -8.638 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.601 -5.205 -7.538 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.085 -5.821 -6.911 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.520 -7.613 -6.764 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.407 -6.282 -5.630 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.436 -7.126 -4.617 1.00 0.00 H new ATOM 0 HD3 LYS A 62 1.977 -8.049 -6.034 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.581 -9.780 -5.583 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.552 -8.747 -4.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 3.120 -10.214 -3.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 2.676 -8.592 -2.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 1.736 -9.593 -3.986 1.00 0.00 H new ATOM 216 N ASP A 63 1.393 -8.882 -8.528 1.00 0.00 N ATOM 217 CA ASP A 63 0.059 -9.560 -8.552 1.00 0.00 C ATOM 218 C ASP A 63 -0.666 -9.347 -7.220 1.00 0.00 C ATOM 219 O ASP A 63 -0.208 -9.779 -6.179 1.00 0.00 O ATOM 220 CB ASP A 63 0.364 -11.048 -8.777 1.00 0.00 C ATOM 221 CG ASP A 63 1.260 -11.577 -7.652 1.00 0.00 C ATOM 222 OD1 ASP A 63 2.401 -11.152 -7.581 1.00 0.00 O ATOM 223 OD2 ASP A 63 0.788 -12.397 -6.882 1.00 0.00 O ATOM 0 H ASP A 63 2.195 -9.507 -8.445 1.00 0.00 H new ATOM 0 HA ASP A 63 -0.591 -9.163 -9.331 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.565 -11.617 -8.811 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.856 -11.185 -9.740 1.00 0.00 H new ATOM 228 N GLN A 64 -1.793 -8.681 -7.248 1.00 0.00 N ATOM 229 CA GLN A 64 -2.555 -8.433 -5.988 1.00 0.00 C ATOM 230 C GLN A 64 -3.878 -9.206 -6.008 1.00 0.00 C ATOM 231 O GLN A 64 -4.939 -8.639 -5.842 1.00 0.00 O ATOM 232 CB GLN A 64 -2.809 -6.924 -5.970 1.00 0.00 C ATOM 233 CG GLN A 64 -1.541 -6.197 -5.517 1.00 0.00 C ATOM 234 CD GLN A 64 -1.462 -6.211 -3.990 1.00 0.00 C ATOM 235 OE1 GLN A 64 -0.697 -6.959 -3.416 1.00 0.00 O ATOM 236 NE2 GLN A 64 -2.226 -5.407 -3.302 1.00 0.00 N ATOM 0 H GLN A 64 -2.219 -8.298 -8.092 1.00 0.00 H new ATOM 0 HA GLN A 64 -2.011 -8.763 -5.103 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -3.102 -6.582 -6.963 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -3.634 -6.692 -5.297 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -0.661 -6.680 -5.942 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -1.548 -5.170 -5.882 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -2.869 -4.778 -3.783 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -2.180 -5.407 -2.283 1.00 0.00 H new ATOM 245 N LEU A 65 -3.815 -10.502 -6.205 1.00 0.00 N ATOM 246 CA LEU A 65 -5.058 -11.344 -6.239 1.00 0.00 C ATOM 247 C LEU A 65 -6.014 -10.854 -7.333 1.00 0.00 C ATOM 248 O LEU A 65 -6.602 -9.797 -7.231 1.00 0.00 O ATOM 249 CB LEU A 65 -5.702 -11.202 -4.854 1.00 0.00 C ATOM 250 CG LEU A 65 -6.319 -12.538 -4.439 1.00 0.00 C ATOM 251 CD1 LEU A 65 -6.342 -12.639 -2.914 1.00 0.00 C ATOM 252 CD2 LEU A 65 -7.749 -12.627 -4.978 1.00 0.00 C ATOM 0 H LEU A 65 -2.947 -11.019 -6.345 1.00 0.00 H new ATOM 0 HA LEU A 65 -4.827 -12.385 -6.466 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -4.955 -10.892 -4.124 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -6.468 -10.427 -4.875 1.00 0.00 H new ATOM 0 HG LEU A 65 -5.724 -13.355 -4.847 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -6.782 -13.592 -2.619 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -5.324 -12.575 -2.530 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -6.936 -11.822 -2.504 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -8.190 -13.579 -4.683 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -8.343 -11.809 -4.570 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -7.733 -12.556 -6.066 1.00 0.00 H new ATOM 264 N GLN A 66 -6.179 -11.631 -8.380 1.00 0.00 N ATOM 265 CA GLN A 66 -7.097 -11.243 -9.508 1.00 0.00 C ATOM 266 C GLN A 66 -6.566 -9.995 -10.224 1.00 0.00 C ATOM 267 O GLN A 66 -6.056 -10.077 -11.326 1.00 0.00 O ATOM 268 CB GLN A 66 -8.475 -10.969 -8.876 1.00 0.00 C ATOM 269 CG GLN A 66 -9.547 -11.808 -9.579 1.00 0.00 C ATOM 270 CD GLN A 66 -10.922 -11.181 -9.344 1.00 0.00 C ATOM 271 OE1 GLN A 66 -11.829 -11.837 -8.870 1.00 0.00 O ATOM 272 NE2 GLN A 66 -11.117 -9.930 -9.656 1.00 0.00 N ATOM 0 H GLN A 66 -5.712 -12.529 -8.504 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.163 -12.034 -10.255 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -8.452 -11.209 -7.813 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -8.718 -9.910 -8.958 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -9.338 -11.862 -10.647 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -9.532 -12.829 -9.199 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -10.356 -9.379 -10.054 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -12.030 -9.502 -9.502 1.00 0.00 H new ATOM 281 N SER A 67 -6.679 -8.845 -9.609 1.00 0.00 N ATOM 282 CA SER A 67 -6.178 -7.593 -10.251 1.00 0.00 C ATOM 283 C SER A 67 -4.675 -7.443 -10.003 1.00 0.00 C ATOM 284 O SER A 67 -4.035 -8.331 -9.472 1.00 0.00 O ATOM 285 CB SER A 67 -6.950 -6.462 -9.573 1.00 0.00 C ATOM 286 OG SER A 67 -6.925 -6.656 -8.164 1.00 0.00 O ATOM 0 H SER A 67 -7.098 -8.720 -8.687 1.00 0.00 H new ATOM 0 HA SER A 67 -6.325 -7.593 -11.331 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.506 -5.500 -9.827 1.00 0.00 H new ATOM 0 HB3 SER A 67 -7.979 -6.443 -9.931 1.00 0.00 H new ATOM 0 HG SER A 67 -7.778 -7.041 -7.872 1.00 0.00 H new ATOM 292 N TYR A 68 -4.110 -6.325 -10.383 1.00 0.00 N ATOM 293 CA TYR A 68 -2.645 -6.112 -10.171 1.00 0.00 C ATOM 294 C TYR A 68 -2.372 -4.670 -9.739 1.00 0.00 C ATOM 295 O TYR A 68 -3.263 -3.841 -9.707 1.00 0.00 O ATOM 296 CB TYR A 68 -1.988 -6.404 -11.527 1.00 0.00 C ATOM 297 CG TYR A 68 -2.567 -5.503 -12.596 1.00 0.00 C ATOM 298 CD1 TYR A 68 -3.692 -5.914 -13.322 1.00 0.00 C ATOM 299 CD2 TYR A 68 -1.980 -4.260 -12.859 1.00 0.00 C ATOM 300 CE1 TYR A 68 -4.228 -5.081 -14.311 1.00 0.00 C ATOM 301 CE2 TYR A 68 -2.517 -3.427 -13.848 1.00 0.00 C ATOM 302 CZ TYR A 68 -3.642 -3.839 -14.575 1.00 0.00 C ATOM 303 OH TYR A 68 -4.170 -3.018 -15.550 1.00 0.00 O ATOM 0 H TYR A 68 -4.599 -5.550 -10.831 1.00 0.00 H new ATOM 0 HA TYR A 68 -2.251 -6.757 -9.386 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.911 -6.251 -11.457 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -2.145 -7.448 -11.798 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -4.146 -6.873 -13.119 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -1.113 -3.943 -12.299 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -5.095 -5.398 -14.871 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -2.064 -2.468 -14.050 1.00 0.00 H new ATOM 0 HH TYR A 68 -3.442 -2.594 -16.050 1.00 0.00 H new ATOM 313 N ILE A 69 -1.144 -4.370 -9.408 1.00 0.00 N ATOM 314 CA ILE A 69 -0.790 -2.986 -8.978 1.00 0.00 C ATOM 315 C ILE A 69 0.559 -2.583 -9.583 1.00 0.00 C ATOM 316 O ILE A 69 1.563 -3.240 -9.372 1.00 0.00 O ATOM 317 CB ILE A 69 -0.718 -3.052 -7.446 1.00 0.00 C ATOM 318 CG1 ILE A 69 -0.372 -1.667 -6.890 1.00 0.00 C ATOM 319 CG2 ILE A 69 0.352 -4.055 -7.009 1.00 0.00 C ATOM 320 CD1 ILE A 69 -0.798 -1.587 -5.423 1.00 0.00 C ATOM 0 H ILE A 69 -0.366 -5.029 -9.417 1.00 0.00 H new ATOM 0 HA ILE A 69 -1.515 -2.242 -9.309 1.00 0.00 H new ATOM 0 HB ILE A 69 -1.686 -3.373 -7.061 1.00 0.00 H new ATOM 0 HG12 ILE A 69 0.699 -1.484 -6.980 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -0.877 -0.894 -7.469 1.00 0.00 H new ATOM 0 HG21 ILE A 69 0.393 -4.092 -5.920 1.00 0.00 H new ATOM 0 HG22 ILE A 69 0.105 -5.043 -7.397 1.00 0.00 H new ATOM 0 HG23 ILE A 69 1.322 -3.745 -7.398 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -0.552 -0.602 -5.026 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -1.873 -1.751 -5.347 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -0.273 -2.351 -4.849 1.00 0.00 H new ATOM 332 N CYS A 70 0.585 -1.516 -10.341 1.00 0.00 N ATOM 333 CA CYS A 70 1.864 -1.073 -10.970 1.00 0.00 C ATOM 334 C CYS A 70 2.573 -0.046 -10.084 1.00 0.00 C ATOM 335 O CYS A 70 1.964 0.881 -9.583 1.00 0.00 O ATOM 336 CB CYS A 70 1.455 -0.431 -12.297 1.00 0.00 C ATOM 337 SG CYS A 70 1.100 -1.721 -13.516 1.00 0.00 S ATOM 0 H CYS A 70 -0.225 -0.933 -10.551 1.00 0.00 H new ATOM 0 HA CYS A 70 2.556 -1.904 -11.109 1.00 0.00 H new ATOM 0 HB2 CYS A 70 0.576 0.198 -12.152 1.00 0.00 H new ATOM 0 HB3 CYS A 70 2.253 0.216 -12.660 1.00 0.00 H new ATOM 342 N PHE A 71 3.858 -0.201 -9.902 1.00 0.00 N ATOM 343 CA PHE A 71 4.626 0.766 -9.065 1.00 0.00 C ATOM 344 C PHE A 71 5.354 1.758 -9.972 1.00 0.00 C ATOM 345 O PHE A 71 6.516 1.585 -10.290 1.00 0.00 O ATOM 346 CB PHE A 71 5.627 -0.087 -8.285 1.00 0.00 C ATOM 347 CG PHE A 71 4.919 -0.775 -7.141 1.00 0.00 C ATOM 348 CD1 PHE A 71 4.331 -0.015 -6.124 1.00 0.00 C ATOM 349 CD2 PHE A 71 4.852 -2.172 -7.100 1.00 0.00 C ATOM 350 CE1 PHE A 71 3.674 -0.652 -5.065 1.00 0.00 C ATOM 351 CE2 PHE A 71 4.196 -2.810 -6.040 1.00 0.00 C ATOM 352 CZ PHE A 71 3.607 -2.050 -5.022 1.00 0.00 C ATOM 0 H PHE A 71 4.411 -0.960 -10.300 1.00 0.00 H new ATOM 0 HA PHE A 71 3.987 1.344 -8.397 1.00 0.00 H new ATOM 0 HB2 PHE A 71 6.081 -0.827 -8.944 1.00 0.00 H new ATOM 0 HB3 PHE A 71 6.434 0.538 -7.904 1.00 0.00 H new ATOM 0 HD1 PHE A 71 4.384 1.063 -6.156 1.00 0.00 H new ATOM 0 HD2 PHE A 71 5.306 -2.758 -7.885 1.00 0.00 H new ATOM 0 HE1 PHE A 71 3.219 -0.065 -4.281 1.00 0.00 H new ATOM 0 HE2 PHE A 71 4.144 -3.888 -6.008 1.00 0.00 H new ATOM 0 HZ PHE A 71 3.101 -2.542 -4.204 1.00 0.00 H new ATOM 362 N CYS A 72 4.669 2.786 -10.404 1.00 0.00 N ATOM 363 CA CYS A 72 5.303 3.791 -11.309 1.00 0.00 C ATOM 364 C CYS A 72 5.709 5.043 -10.534 1.00 0.00 C ATOM 365 O CYS A 72 5.653 5.082 -9.319 1.00 0.00 O ATOM 366 CB CYS A 72 4.219 4.130 -12.332 1.00 0.00 C ATOM 367 SG CYS A 72 3.904 2.685 -13.372 1.00 0.00 S ATOM 0 H CYS A 72 3.694 2.973 -10.168 1.00 0.00 H new ATOM 0 HA CYS A 72 6.211 3.405 -11.773 1.00 0.00 H new ATOM 0 HB2 CYS A 72 3.304 4.432 -11.822 1.00 0.00 H new ATOM 0 HB3 CYS A 72 4.534 4.973 -12.947 1.00 0.00 H new ATOM 372 N LEU A 73 6.115 6.066 -11.239 1.00 0.00 N ATOM 373 CA LEU A 73 6.528 7.335 -10.567 1.00 0.00 C ATOM 374 C LEU A 73 5.348 7.916 -9.770 1.00 0.00 C ATOM 375 O LEU A 73 4.204 7.663 -10.096 1.00 0.00 O ATOM 376 CB LEU A 73 6.925 8.272 -11.710 1.00 0.00 C ATOM 377 CG LEU A 73 8.431 8.177 -11.959 1.00 0.00 C ATOM 378 CD1 LEU A 73 8.781 6.773 -12.458 1.00 0.00 C ATOM 379 CD2 LEU A 73 8.838 9.207 -13.016 1.00 0.00 C ATOM 0 H LEU A 73 6.179 6.078 -12.257 1.00 0.00 H new ATOM 0 HA LEU A 73 7.345 7.188 -9.860 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.380 8.007 -12.616 1.00 0.00 H new ATOM 0 HB3 LEU A 73 6.652 9.298 -11.463 1.00 0.00 H new ATOM 0 HG LEU A 73 8.965 8.376 -11.030 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.854 6.707 -12.635 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.491 6.037 -11.708 1.00 0.00 H new ATOM 0 HD13 LEU A 73 8.247 6.573 -13.387 1.00 0.00 H new ATOM 0 HD21 LEU A 73 9.911 9.141 -13.195 1.00 0.00 H new ATOM 0 HD22 LEU A 73 8.303 9.007 -13.944 1.00 0.00 H new ATOM 0 HD23 LEU A 73 8.590 10.208 -12.663 1.00 0.00 H new ATOM 391 N PRO A 74 5.655 8.678 -8.741 1.00 0.00 N ATOM 392 CA PRO A 74 4.583 9.276 -7.900 1.00 0.00 C ATOM 393 C PRO A 74 3.784 10.329 -8.681 1.00 0.00 C ATOM 394 O PRO A 74 2.701 10.709 -8.279 1.00 0.00 O ATOM 395 CB PRO A 74 5.347 9.914 -6.742 1.00 0.00 C ATOM 396 CG PRO A 74 6.717 10.165 -7.280 1.00 0.00 C ATOM 397 CD PRO A 74 6.996 9.062 -8.265 1.00 0.00 C ATOM 0 HA PRO A 74 3.849 8.541 -7.569 1.00 0.00 H new ATOM 0 HB2 PRO A 74 4.873 10.841 -6.419 1.00 0.00 H new ATOM 0 HB3 PRO A 74 5.377 9.253 -5.876 1.00 0.00 H new ATOM 0 HG2 PRO A 74 6.772 11.140 -7.764 1.00 0.00 H new ATOM 0 HG3 PRO A 74 7.455 10.165 -6.478 1.00 0.00 H new ATOM 0 HD2 PRO A 74 7.629 9.405 -9.083 1.00 0.00 H new ATOM 0 HD3 PRO A 74 7.510 8.224 -7.794 1.00 0.00 H new ATOM 405 N ALA A 75 4.304 10.800 -9.789 1.00 0.00 N ATOM 406 CA ALA A 75 3.565 11.825 -10.586 1.00 0.00 C ATOM 407 C ALA A 75 2.881 11.183 -11.802 1.00 0.00 C ATOM 408 O ALA A 75 2.499 11.867 -12.733 1.00 0.00 O ATOM 409 CB ALA A 75 4.635 12.818 -11.039 1.00 0.00 C ATOM 0 H ALA A 75 5.206 10.519 -10.174 1.00 0.00 H new ATOM 0 HA ALA A 75 2.777 12.303 -10.003 1.00 0.00 H new ATOM 0 HB1 ALA A 75 4.172 13.606 -11.633 1.00 0.00 H new ATOM 0 HB2 ALA A 75 5.117 13.257 -10.166 1.00 0.00 H new ATOM 0 HB3 ALA A 75 5.380 12.300 -11.642 1.00 0.00 H new ATOM 415 N PHE A 76 2.724 9.878 -11.806 1.00 0.00 N ATOM 416 CA PHE A 76 2.066 9.206 -12.967 1.00 0.00 C ATOM 417 C PHE A 76 0.734 8.588 -12.536 1.00 0.00 C ATOM 418 O PHE A 76 0.540 8.253 -11.383 1.00 0.00 O ATOM 419 CB PHE A 76 3.048 8.117 -13.404 1.00 0.00 C ATOM 420 CG PHE A 76 4.143 8.731 -14.247 1.00 0.00 C ATOM 421 CD1 PHE A 76 5.003 9.690 -13.695 1.00 0.00 C ATOM 422 CD2 PHE A 76 4.303 8.337 -15.579 1.00 0.00 C ATOM 423 CE1 PHE A 76 6.020 10.250 -14.474 1.00 0.00 C ATOM 424 CE2 PHE A 76 5.319 8.898 -16.360 1.00 0.00 C ATOM 425 CZ PHE A 76 6.179 9.855 -15.806 1.00 0.00 C ATOM 0 H PHE A 76 3.023 9.254 -11.057 1.00 0.00 H new ATOM 0 HA PHE A 76 1.844 9.902 -13.776 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.479 7.629 -12.530 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.525 7.348 -13.973 1.00 0.00 H new ATOM 0 HD1 PHE A 76 4.880 9.997 -12.667 1.00 0.00 H new ATOM 0 HD2 PHE A 76 3.641 7.598 -16.006 1.00 0.00 H new ATOM 0 HE1 PHE A 76 6.683 10.988 -14.047 1.00 0.00 H new ATOM 0 HE2 PHE A 76 5.440 8.594 -17.389 1.00 0.00 H new ATOM 0 HZ PHE A 76 6.965 10.288 -16.408 1.00 0.00 H new ATOM 435 N GLU A 77 -0.185 8.437 -13.458 1.00 0.00 N ATOM 436 CA GLU A 77 -1.512 7.843 -13.110 1.00 0.00 C ATOM 437 C GLU A 77 -2.007 6.943 -14.246 1.00 0.00 C ATOM 438 O GLU A 77 -1.416 6.887 -15.309 1.00 0.00 O ATOM 439 CB GLU A 77 -2.445 9.040 -12.929 1.00 0.00 C ATOM 440 CG GLU A 77 -3.419 8.760 -11.782 1.00 0.00 C ATOM 441 CD GLU A 77 -4.744 9.475 -12.052 1.00 0.00 C ATOM 442 OE1 GLU A 77 -5.206 9.419 -13.180 1.00 0.00 O ATOM 443 OE2 GLU A 77 -5.274 10.066 -11.126 1.00 0.00 O ATOM 0 H GLU A 77 -0.073 8.700 -14.437 1.00 0.00 H new ATOM 0 HA GLU A 77 -1.464 7.223 -12.215 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.865 9.938 -12.716 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.996 9.228 -13.851 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -3.585 7.687 -11.686 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -2.994 9.103 -10.838 1.00 0.00 H new ATOM 450 N GLY A 78 -3.089 6.241 -14.025 1.00 0.00 N ATOM 451 CA GLY A 78 -3.636 5.339 -15.081 1.00 0.00 C ATOM 452 C GLY A 78 -3.510 3.885 -14.624 1.00 0.00 C ATOM 453 O GLY A 78 -2.663 3.551 -13.818 1.00 0.00 O ATOM 0 H GLY A 78 -3.619 6.255 -13.154 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.681 5.581 -15.276 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -3.095 5.486 -16.016 1.00 0.00 H new ATOM 457 N ARG A 79 -4.349 3.017 -15.135 1.00 0.00 N ATOM 458 CA ARG A 79 -4.283 1.576 -14.733 1.00 0.00 C ATOM 459 C ARG A 79 -2.912 0.994 -15.087 1.00 0.00 C ATOM 460 O ARG A 79 -2.301 0.296 -14.300 1.00 0.00 O ATOM 461 CB ARG A 79 -5.384 0.881 -15.537 1.00 0.00 C ATOM 462 CG ARG A 79 -5.608 -0.528 -14.983 1.00 0.00 C ATOM 463 CD ARG A 79 -6.458 -0.449 -13.713 1.00 0.00 C ATOM 464 NE ARG A 79 -7.869 -0.584 -14.183 1.00 0.00 N ATOM 465 CZ ARG A 79 -8.428 -1.768 -14.341 1.00 0.00 C ATOM 466 NH1 ARG A 79 -7.717 -2.870 -14.304 1.00 0.00 N ATOM 467 NH2 ARG A 79 -9.714 -1.844 -14.551 1.00 0.00 N ATOM 0 H ARG A 79 -5.077 3.244 -15.813 1.00 0.00 H new ATOM 0 HA ARG A 79 -4.421 1.442 -13.660 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.308 1.456 -15.481 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.103 0.829 -16.589 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -6.106 -1.148 -15.728 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -4.650 -1.000 -14.763 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -6.197 -1.243 -13.014 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -6.304 0.497 -13.193 1.00 0.00 H new ATOM 0 HE ARG A 79 -8.411 0.256 -14.386 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -6.710 -2.822 -14.150 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -8.171 -3.775 -14.429 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -10.275 -0.993 -14.591 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -10.158 -2.754 -14.675 1.00 0.00 H new ATOM 481 N ASN A 80 -2.427 1.285 -16.267 1.00 0.00 N ATOM 482 CA ASN A 80 -1.092 0.762 -16.686 1.00 0.00 C ATOM 483 C ASN A 80 -0.093 1.917 -16.784 1.00 0.00 C ATOM 484 O ASN A 80 0.809 1.903 -17.601 1.00 0.00 O ATOM 485 CB ASN A 80 -1.325 0.132 -18.059 1.00 0.00 C ATOM 486 CG ASN A 80 -2.163 -1.138 -17.903 1.00 0.00 C ATOM 487 OD1 ASN A 80 -3.037 -1.204 -17.060 1.00 0.00 O ATOM 488 ND2 ASN A 80 -1.935 -2.156 -18.686 1.00 0.00 N ATOM 0 H ASN A 80 -2.900 1.864 -16.961 1.00 0.00 H new ATOM 0 HA ASN A 80 -0.683 0.042 -15.977 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -1.835 0.839 -18.713 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.370 -0.105 -18.529 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -2.490 -3.007 -18.591 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -1.202 -2.101 -19.393 1.00 0.00 H new ATOM 495 N CYS A 81 -0.255 2.920 -15.954 1.00 0.00 N ATOM 496 CA CYS A 81 0.670 4.103 -15.977 1.00 0.00 C ATOM 497 C CYS A 81 0.715 4.722 -17.377 1.00 0.00 C ATOM 498 O CYS A 81 1.774 5.005 -17.905 1.00 0.00 O ATOM 499 CB CYS A 81 2.048 3.566 -15.580 1.00 0.00 C ATOM 500 SG CYS A 81 1.969 2.876 -13.910 1.00 0.00 S ATOM 0 H CYS A 81 -0.995 2.972 -15.254 1.00 0.00 H new ATOM 0 HA CYS A 81 0.336 4.885 -15.295 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.369 2.800 -16.286 1.00 0.00 H new ATOM 0 HB3 CYS A 81 2.787 4.366 -15.620 1.00 0.00 H new ATOM 505 N GLU A 82 -0.428 4.938 -17.974 1.00 0.00 N ATOM 506 CA GLU A 82 -0.465 5.546 -19.339 1.00 0.00 C ATOM 507 C GLU A 82 -1.047 6.965 -19.279 1.00 0.00 C ATOM 508 O GLU A 82 -1.542 7.479 -20.264 1.00 0.00 O ATOM 509 CB GLU A 82 -1.366 4.624 -20.170 1.00 0.00 C ATOM 510 CG GLU A 82 -2.753 4.518 -19.523 1.00 0.00 C ATOM 511 CD GLU A 82 -3.820 4.423 -20.616 1.00 0.00 C ATOM 512 OE1 GLU A 82 -3.950 5.370 -21.374 1.00 0.00 O ATOM 513 OE2 GLU A 82 -4.490 3.405 -20.674 1.00 0.00 O ATOM 0 H GLU A 82 -1.341 4.719 -17.574 1.00 0.00 H new ATOM 0 HA GLU A 82 0.531 5.634 -19.773 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -1.458 5.011 -21.185 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -0.915 3.635 -20.246 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -2.799 3.641 -18.878 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -2.939 5.387 -18.893 1.00 0.00 H new ATOM 520 N THR A 83 -0.990 7.598 -18.132 1.00 0.00 N ATOM 521 CA THR A 83 -1.538 8.982 -18.007 1.00 0.00 C ATOM 522 C THR A 83 -0.629 9.829 -17.113 1.00 0.00 C ATOM 523 O THR A 83 -0.654 9.715 -15.903 1.00 0.00 O ATOM 524 CB THR A 83 -2.913 8.804 -17.360 1.00 0.00 C ATOM 525 OG1 THR A 83 -3.701 7.933 -18.160 1.00 0.00 O ATOM 526 CG2 THR A 83 -3.605 10.163 -17.247 1.00 0.00 C ATOM 0 H THR A 83 -0.587 7.214 -17.277 1.00 0.00 H new ATOM 0 HA THR A 83 -1.603 9.492 -18.968 1.00 0.00 H new ATOM 0 HB THR A 83 -2.795 8.376 -16.365 1.00 0.00 H new ATOM 0 HG1 THR A 83 -4.582 7.816 -17.746 1.00 0.00 H new ATOM 0 HG21 THR A 83 -4.584 10.035 -16.786 1.00 0.00 H new ATOM 0 HG22 THR A 83 -2.999 10.830 -16.633 1.00 0.00 H new ATOM 0 HG23 THR A 83 -3.725 10.594 -18.241 1.00 0.00 H new ATOM 534 N HIS A 84 0.174 10.678 -17.705 1.00 0.00 N ATOM 535 CA HIS A 84 1.090 11.539 -16.897 1.00 0.00 C ATOM 536 C HIS A 84 0.297 12.651 -16.204 1.00 0.00 C ATOM 537 O HIS A 84 -0.524 13.310 -16.814 1.00 0.00 O ATOM 538 CB HIS A 84 2.077 12.133 -17.904 1.00 0.00 C ATOM 539 CG HIS A 84 3.410 12.336 -17.240 1.00 0.00 C ATOM 540 ND1 HIS A 84 4.602 12.296 -17.948 1.00 0.00 N ATOM 541 CD2 HIS A 84 3.759 12.582 -15.935 1.00 0.00 C ATOM 542 CE1 HIS A 84 5.601 12.513 -17.072 1.00 0.00 C ATOM 543 NE2 HIS A 84 5.142 12.693 -15.831 1.00 0.00 N ATOM 0 H HIS A 84 0.234 10.812 -18.714 1.00 0.00 H new ATOM 0 HA HIS A 84 1.599 10.975 -16.115 1.00 0.00 H new ATOM 0 HB2 HIS A 84 2.183 11.468 -18.761 1.00 0.00 H new ATOM 0 HB3 HIS A 84 1.699 13.083 -18.283 1.00 0.00 H new ATOM 0 HD2 HIS A 84 3.065 12.675 -15.113 1.00 0.00 H new ATOM 0 HE1 HIS A 84 6.647 12.538 -17.340 1.00 0.00 H new ATOM 0 HE2 HIS A 84 5.688 12.873 -14.988 1.00 0.00 H new ATOM 551 N LYS A 85 0.538 12.861 -14.935 1.00 0.00 N ATOM 552 CA LYS A 85 -0.198 13.928 -14.194 1.00 0.00 C ATOM 553 C LYS A 85 0.471 15.286 -14.419 1.00 0.00 C ATOM 554 O LYS A 85 1.679 15.382 -14.525 1.00 0.00 O ATOM 555 CB LYS A 85 -0.108 13.525 -12.721 1.00 0.00 C ATOM 556 CG LYS A 85 -0.802 12.177 -12.516 1.00 0.00 C ATOM 557 CD LYS A 85 -2.255 12.408 -12.089 1.00 0.00 C ATOM 558 CE LYS A 85 -2.354 12.364 -10.562 1.00 0.00 C ATOM 559 NZ LYS A 85 -2.345 13.791 -10.136 1.00 0.00 N ATOM 0 H LYS A 85 1.215 12.338 -14.379 1.00 0.00 H new ATOM 0 HA LYS A 85 -1.231 14.023 -14.528 1.00 0.00 H new ATOM 0 HB2 LYS A 85 0.936 13.459 -12.415 1.00 0.00 H new ATOM 0 HB3 LYS A 85 -0.576 14.285 -12.096 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -0.771 11.596 -13.438 1.00 0.00 H new ATOM 0 HG3 LYS A 85 -0.277 11.598 -11.757 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -2.605 13.372 -12.459 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -2.899 11.646 -12.528 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -3.266 11.861 -10.240 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -1.517 11.817 -10.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -1.469 13.992 -9.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -2.396 14.404 -10.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -3.164 13.975 -9.523 1.00 0.00 H new ATOM 573 N ASP A 86 -0.308 16.336 -14.494 1.00 0.00 N ATOM 574 CA ASP A 86 0.273 17.693 -14.713 1.00 0.00 C ATOM 575 C ASP A 86 -0.036 18.600 -13.519 1.00 0.00 C ATOM 576 O ASP A 86 0.773 19.421 -13.127 1.00 0.00 O ATOM 577 CB ASP A 86 -0.411 18.218 -15.977 1.00 0.00 C ATOM 578 CG ASP A 86 0.376 19.408 -16.528 1.00 0.00 C ATOM 579 OD1 ASP A 86 1.340 19.176 -17.240 1.00 0.00 O ATOM 580 OD2 ASP A 86 0.003 20.530 -16.229 1.00 0.00 O ATOM 0 H ASP A 86 -1.324 16.310 -14.413 1.00 0.00 H new ATOM 0 HA ASP A 86 1.358 17.666 -14.818 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -0.469 17.429 -16.726 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -1.434 18.519 -15.751 1.00 0.00 H new ATOM 585 N ASP A 87 -1.201 18.456 -12.940 1.00 0.00 N ATOM 586 CA ASP A 87 -1.573 19.306 -11.769 1.00 0.00 C ATOM 587 C ASP A 87 -1.022 18.696 -10.478 1.00 0.00 C ATOM 588 O ASP A 87 -0.520 19.395 -9.617 1.00 0.00 O ATOM 589 CB ASP A 87 -3.102 19.309 -11.752 1.00 0.00 C ATOM 590 CG ASP A 87 -3.599 20.338 -10.735 1.00 0.00 C ATOM 591 OD1 ASP A 87 -3.286 20.186 -9.566 1.00 0.00 O ATOM 592 OD2 ASP A 87 -4.283 21.262 -11.143 1.00 0.00 O ATOM 0 H ASP A 87 -1.912 17.784 -13.229 1.00 0.00 H new ATOM 0 HA ASP A 87 -1.165 20.314 -11.843 1.00 0.00 H new ATOM 0 HB2 ASP A 87 -3.487 19.547 -12.744 1.00 0.00 H new ATOM 0 HB3 ASP A 87 -3.475 18.318 -11.495 1.00 0.00 H new ATOM 597 N GLY A 88 -1.114 17.398 -10.339 1.00 0.00 N ATOM 598 CA GLY A 88 -0.598 16.733 -9.106 1.00 0.00 C ATOM 599 C GLY A 88 -1.670 16.775 -8.016 1.00 0.00 C ATOM 600 O GLY A 88 -2.362 15.805 -7.778 1.00 0.00 O ATOM 0 H GLY A 88 -1.525 16.769 -11.029 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -0.326 15.700 -9.324 1.00 0.00 H new ATOM 0 HA3 GLY A 88 0.306 17.234 -8.761 1.00 0.00 H new ATOM 604 N SER A 89 -1.808 17.896 -7.349 1.00 0.00 N ATOM 605 CA SER A 89 -2.834 18.028 -6.262 1.00 0.00 C ATOM 606 C SER A 89 -2.736 16.864 -5.265 1.00 0.00 C ATOM 607 O SER A 89 -3.721 16.233 -4.936 1.00 0.00 O ATOM 608 CB SER A 89 -4.188 18.024 -6.983 1.00 0.00 C ATOM 609 OG SER A 89 -4.606 16.685 -7.222 1.00 0.00 O ATOM 0 H SER A 89 -1.249 18.734 -7.512 1.00 0.00 H new ATOM 0 HA SER A 89 -2.689 18.937 -5.678 1.00 0.00 H new ATOM 0 HB2 SER A 89 -4.932 18.544 -6.380 1.00 0.00 H new ATOM 0 HB3 SER A 89 -4.109 18.563 -7.927 1.00 0.00 H new ATOM 0 HG SER A 89 -3.839 16.151 -7.516 1.00 0.00 H new ATOM 615 N ALA A 90 -1.548 16.580 -4.784 1.00 0.00 N ATOM 616 CA ALA A 90 -1.361 15.457 -3.803 1.00 0.00 C ATOM 617 C ALA A 90 -1.965 14.155 -4.347 1.00 0.00 C ATOM 618 O ALA A 90 -1.231 13.396 -4.958 1.00 0.00 O ATOM 619 CB ALA A 90 -2.094 15.900 -2.533 1.00 0.00 C ATOM 620 OXT ALA A 90 -3.149 13.942 -4.140 1.00 0.00 O ATOM 0 H ALA A 90 -0.693 17.080 -5.029 1.00 0.00 H new ATOM 0 HA ALA A 90 -0.306 15.258 -3.614 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -2.000 15.127 -1.770 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -1.656 16.828 -2.165 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -3.148 16.061 -2.759 1.00 0.00 H new TER 626 ALA A 90