USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=10 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 30:sc= -0.719 USER MOD Set 1.2: A 80 ASN : amide:sc= -0.0135 K(o=-0.73,f=-3.5!) USER MOD Single : A 45 SER OG : rot 30:sc= 0.435 USER MOD Single : A 49 GLN : amide:sc= -3.52 K(o=-3.5,f=-6.9!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot -68:sc= 0.867 USER MOD Single : A 56 GLN : amide:sc= -0.0424 X(o=-0.042,f=0) USER MOD Single : A 57 ASN : amide:sc= -1.78 K(o=-1.8,f=-2.7) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ -134:sc= 0 (180deg=-0.0869) USER MOD Single : A 64 GLN : amide:sc= -0.248 X(o=-0.25,f=-0.27) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 SER OG : rot -77:sc= 0.736 USER MOD Single : A 83 THR OG1 : rot 180:sc= -0.0273 USER MOD Single : A 84 HIS : no HD1:sc= -1.25 K(o=-1.3,f=-0.11) USER MOD Single : A 85 LYS NZ :NH3+ 163:sc= -1.45 (180deg=-2.41) USER MOD Single : A 89 SER OG : rot 180:sc= 0.0779 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 -1.676 -13.842 -6.226 1.00 0.00 N ATOM 2 CA SER A 45 -0.958 -15.016 -6.800 1.00 0.00 C ATOM 3 C SER A 45 -1.956 -15.990 -7.433 1.00 0.00 C ATOM 4 O SER A 45 -1.898 -17.184 -7.208 1.00 0.00 O ATOM 5 CB SER A 45 -0.253 -15.669 -5.611 1.00 0.00 C ATOM 6 OG SER A 45 0.471 -14.679 -4.895 1.00 0.00 O ATOM 0 HA SER A 45 -0.256 -14.728 -7.583 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.983 -16.146 -4.957 1.00 0.00 H new ATOM 0 HB3 SER A 45 0.423 -16.451 -5.958 1.00 0.00 H new ATOM 0 HG SER A 45 0.022 -13.813 -4.990 1.00 0.00 H new ATOM 14 N ASP A 46 -2.871 -15.485 -8.222 1.00 0.00 N ATOM 15 CA ASP A 46 -3.878 -16.372 -8.875 1.00 0.00 C ATOM 16 C ASP A 46 -4.205 -15.859 -10.280 1.00 0.00 C ATOM 17 O ASP A 46 -5.037 -14.988 -10.453 1.00 0.00 O ATOM 18 CB ASP A 46 -5.113 -16.298 -7.976 1.00 0.00 C ATOM 19 CG ASP A 46 -4.791 -16.913 -6.613 1.00 0.00 C ATOM 20 OD1 ASP A 46 -4.534 -18.105 -6.570 1.00 0.00 O ATOM 21 OD2 ASP A 46 -4.808 -16.183 -5.636 1.00 0.00 O ATOM 0 H ASP A 46 -2.963 -14.493 -8.442 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.516 -17.394 -8.988 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -5.425 -15.261 -7.854 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -5.945 -16.829 -8.439 1.00 0.00 H new ATOM 26 N GLY A 47 -3.553 -16.394 -11.282 1.00 0.00 N ATOM 27 CA GLY A 47 -3.819 -15.943 -12.680 1.00 0.00 C ATOM 28 C GLY A 47 -2.597 -15.195 -13.217 1.00 0.00 C ATOM 29 O GLY A 47 -1.810 -14.655 -12.463 1.00 0.00 O ATOM 0 H GLY A 47 -2.847 -17.125 -11.191 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -4.041 -16.801 -13.314 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -4.695 -15.295 -12.704 1.00 0.00 H new ATOM 33 N ASP A 48 -2.436 -15.163 -14.516 1.00 0.00 N ATOM 34 CA ASP A 48 -1.267 -14.451 -15.114 1.00 0.00 C ATOM 35 C ASP A 48 -1.626 -12.989 -15.390 1.00 0.00 C ATOM 36 O ASP A 48 -2.163 -12.659 -16.431 1.00 0.00 O ATOM 37 CB ASP A 48 -0.983 -15.192 -16.424 1.00 0.00 C ATOM 38 CG ASP A 48 0.233 -16.105 -16.248 1.00 0.00 C ATOM 39 OD1 ASP A 48 1.203 -15.661 -15.656 1.00 0.00 O ATOM 40 OD2 ASP A 48 0.173 -17.234 -16.708 1.00 0.00 O ATOM 0 H ASP A 48 -3.065 -15.600 -15.189 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.401 -14.446 -14.452 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -1.853 -15.781 -16.716 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -0.799 -14.476 -17.225 1.00 0.00 H new ATOM 45 N GLN A 49 -1.331 -12.113 -14.463 1.00 0.00 N ATOM 46 CA GLN A 49 -1.652 -10.667 -14.661 1.00 0.00 C ATOM 47 C GLN A 49 -0.408 -9.910 -15.136 1.00 0.00 C ATOM 48 O GLN A 49 -0.444 -9.201 -16.125 1.00 0.00 O ATOM 49 CB GLN A 49 -2.091 -10.167 -13.284 1.00 0.00 C ATOM 50 CG GLN A 49 -3.345 -10.923 -12.837 1.00 0.00 C ATOM 51 CD GLN A 49 -3.285 -11.169 -11.328 1.00 0.00 C ATOM 52 OE1 GLN A 49 -4.224 -10.873 -10.616 1.00 0.00 O ATOM 53 NE2 GLN A 49 -2.214 -11.701 -10.808 1.00 0.00 N ATOM 0 H GLN A 49 -0.881 -12.338 -13.576 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.424 -10.514 -15.415 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -1.289 -10.313 -12.560 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.294 -9.097 -13.323 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.237 -10.348 -13.087 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.418 -11.872 -13.368 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -1.426 -11.949 -11.406 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.164 -11.869 -9.803 1.00 0.00 H new ATOM 62 N CYS A 50 0.689 -10.058 -14.438 1.00 0.00 N ATOM 63 CA CYS A 50 1.942 -9.351 -14.840 1.00 0.00 C ATOM 64 C CYS A 50 2.775 -10.243 -15.766 1.00 0.00 C ATOM 65 O CYS A 50 3.959 -10.431 -15.562 1.00 0.00 O ATOM 66 CB CYS A 50 2.689 -9.091 -13.531 1.00 0.00 C ATOM 67 SG CYS A 50 1.730 -7.946 -12.509 1.00 0.00 S ATOM 0 H CYS A 50 0.771 -10.640 -13.604 1.00 0.00 H new ATOM 0 HA CYS A 50 1.740 -8.428 -15.383 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.846 -10.028 -12.997 1.00 0.00 H new ATOM 0 HB3 CYS A 50 3.674 -8.673 -13.738 1.00 0.00 H new ATOM 72 N ALA A 51 2.158 -10.793 -16.781 1.00 0.00 N ATOM 73 CA ALA A 51 2.904 -11.678 -17.728 1.00 0.00 C ATOM 74 C ALA A 51 3.744 -10.838 -18.696 1.00 0.00 C ATOM 75 O ALA A 51 4.952 -10.965 -18.750 1.00 0.00 O ATOM 76 CB ALA A 51 1.825 -12.450 -18.488 1.00 0.00 C ATOM 0 H ALA A 51 1.169 -10.668 -16.995 1.00 0.00 H new ATOM 0 HA ALA A 51 3.593 -12.344 -17.208 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.296 -13.123 -19.205 1.00 0.00 H new ATOM 0 HB2 ALA A 51 1.228 -13.030 -17.784 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.181 -11.748 -19.018 1.00 0.00 H new ATOM 82 N SER A 52 3.110 -9.985 -19.460 1.00 0.00 N ATOM 83 CA SER A 52 3.866 -9.137 -20.431 1.00 0.00 C ATOM 84 C SER A 52 4.175 -7.764 -19.822 1.00 0.00 C ATOM 85 O SER A 52 4.377 -6.796 -20.530 1.00 0.00 O ATOM 86 CB SER A 52 2.934 -8.988 -21.634 1.00 0.00 C ATOM 87 OG SER A 52 2.400 -10.262 -21.972 1.00 0.00 O ATOM 0 H SER A 52 2.101 -9.839 -19.453 1.00 0.00 H new ATOM 0 HA SER A 52 4.823 -9.582 -20.703 1.00 0.00 H new ATOM 0 HB2 SER A 52 2.128 -8.293 -21.401 1.00 0.00 H new ATOM 0 HB3 SER A 52 3.478 -8.572 -22.482 1.00 0.00 H new ATOM 0 HG SER A 52 1.800 -10.172 -22.742 1.00 0.00 H new ATOM 93 N SER A 53 4.218 -7.673 -18.513 1.00 0.00 N ATOM 94 CA SER A 53 4.519 -6.364 -17.842 1.00 0.00 C ATOM 95 C SER A 53 3.610 -5.244 -18.385 1.00 0.00 C ATOM 96 O SER A 53 4.043 -4.436 -19.184 1.00 0.00 O ATOM 97 CB SER A 53 5.985 -6.073 -18.167 1.00 0.00 C ATOM 98 OG SER A 53 6.259 -4.701 -17.913 1.00 0.00 O ATOM 0 H SER A 53 4.057 -8.453 -17.876 1.00 0.00 H new ATOM 0 HA SER A 53 4.340 -6.412 -16.768 1.00 0.00 H new ATOM 0 HB2 SER A 53 6.636 -6.704 -17.562 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.192 -6.310 -19.211 1.00 0.00 H new ATOM 0 HG SER A 53 5.775 -4.146 -18.559 1.00 0.00 H new ATOM 104 N PRO A 54 2.373 -5.224 -17.935 1.00 0.00 N ATOM 105 CA PRO A 54 1.422 -4.181 -18.397 1.00 0.00 C ATOM 106 C PRO A 54 1.775 -2.813 -17.794 1.00 0.00 C ATOM 107 O PRO A 54 1.333 -1.787 -18.275 1.00 0.00 O ATOM 108 CB PRO A 54 0.072 -4.669 -17.878 1.00 0.00 C ATOM 109 CG PRO A 54 0.396 -5.537 -16.706 1.00 0.00 C ATOM 110 CD PRO A 54 1.747 -6.148 -16.972 1.00 0.00 C ATOM 0 HA PRO A 54 1.437 -4.045 -19.478 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.563 -3.833 -17.586 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.467 -5.226 -18.644 1.00 0.00 H new ATOM 0 HG2 PRO A 54 0.411 -4.953 -15.786 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.360 -6.312 -16.579 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.335 -6.230 -16.058 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.656 -7.153 -17.384 1.00 0.00 H new ATOM 118 N CYS A 55 2.563 -2.789 -16.745 1.00 0.00 N ATOM 119 CA CYS A 55 2.938 -1.486 -16.112 1.00 0.00 C ATOM 120 C CYS A 55 3.852 -0.690 -17.050 1.00 0.00 C ATOM 121 O CYS A 55 4.867 -1.183 -17.503 1.00 0.00 O ATOM 122 CB CYS A 55 3.688 -1.852 -14.826 1.00 0.00 C ATOM 123 SG CYS A 55 2.627 -2.853 -13.749 1.00 0.00 S ATOM 0 H CYS A 55 2.962 -3.616 -16.301 1.00 0.00 H new ATOM 0 HA CYS A 55 2.064 -0.868 -15.907 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.596 -2.404 -15.070 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.996 -0.946 -14.305 1.00 0.00 H new ATOM 128 N GLN A 56 3.495 0.534 -17.347 1.00 0.00 N ATOM 129 CA GLN A 56 4.337 1.366 -18.260 1.00 0.00 C ATOM 130 C GLN A 56 5.197 2.349 -17.455 1.00 0.00 C ATOM 131 O GLN A 56 5.227 2.315 -16.239 1.00 0.00 O ATOM 132 CB GLN A 56 3.337 2.124 -19.134 1.00 0.00 C ATOM 133 CG GLN A 56 3.875 2.221 -20.563 1.00 0.00 C ATOM 134 CD GLN A 56 3.319 1.068 -21.398 1.00 0.00 C ATOM 135 OE1 GLN A 56 4.054 0.198 -21.820 1.00 0.00 O ATOM 136 NE2 GLN A 56 2.040 1.021 -21.656 1.00 0.00 N ATOM 0 H GLN A 56 2.655 0.994 -16.996 1.00 0.00 H new ATOM 0 HA GLN A 56 5.024 0.759 -18.850 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.375 1.612 -19.131 1.00 0.00 H new ATOM 0 HB3 GLN A 56 3.168 3.122 -18.730 1.00 0.00 H new ATOM 0 HG2 GLN A 56 3.590 3.175 -21.006 1.00 0.00 H new ATOM 0 HG3 GLN A 56 4.964 2.186 -20.556 1.00 0.00 H new ATOM 0 HE21 GLN A 56 1.421 1.751 -21.302 1.00 0.00 H new ATOM 0 HE22 GLN A 56 1.660 0.255 -22.211 1.00 0.00 H new ATOM 145 N ASN A 57 5.895 3.228 -18.134 1.00 0.00 N ATOM 146 CA ASN A 57 6.763 4.235 -17.438 1.00 0.00 C ATOM 147 C ASN A 57 7.719 3.558 -16.447 1.00 0.00 C ATOM 148 O ASN A 57 7.999 4.085 -15.387 1.00 0.00 O ATOM 149 CB ASN A 57 5.795 5.166 -16.703 1.00 0.00 C ATOM 150 CG ASN A 57 5.193 6.160 -17.697 1.00 0.00 C ATOM 151 OD1 ASN A 57 5.911 6.855 -18.388 1.00 0.00 O ATOM 152 ND2 ASN A 57 3.896 6.258 -17.800 1.00 0.00 N ATOM 0 H ASN A 57 5.901 3.292 -19.152 1.00 0.00 H new ATOM 0 HA ASN A 57 7.392 4.774 -18.146 1.00 0.00 H new ATOM 0 HB2 ASN A 57 5.004 4.585 -16.229 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.318 5.700 -15.910 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.485 6.918 -18.460 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.293 5.675 -17.220 1.00 0.00 H new ATOM 159 N GLY A 58 8.225 2.400 -16.791 1.00 0.00 N ATOM 160 CA GLY A 58 9.171 1.689 -15.880 1.00 0.00 C ATOM 161 C GLY A 58 8.477 1.365 -14.556 1.00 0.00 C ATOM 162 O GLY A 58 9.072 1.453 -13.498 1.00 0.00 O ATOM 0 H GLY A 58 8.023 1.916 -17.666 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.521 0.771 -16.351 1.00 0.00 H new ATOM 0 HA3 GLY A 58 10.049 2.309 -15.698 1.00 0.00 H new ATOM 166 N GLY A 59 7.225 0.990 -14.609 1.00 0.00 N ATOM 167 CA GLY A 59 6.486 0.656 -13.356 1.00 0.00 C ATOM 168 C GLY A 59 6.638 -0.834 -13.049 1.00 0.00 C ATOM 169 O GLY A 59 6.718 -1.654 -13.944 1.00 0.00 O ATOM 0 H GLY A 59 6.682 0.901 -15.468 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.871 1.249 -12.526 1.00 0.00 H new ATOM 0 HA3 GLY A 59 5.431 0.909 -13.466 1.00 0.00 H new ATOM 173 N SER A 60 6.673 -1.189 -11.790 1.00 0.00 N ATOM 174 CA SER A 60 6.815 -2.628 -11.414 1.00 0.00 C ATOM 175 C SER A 60 5.432 -3.270 -11.285 1.00 0.00 C ATOM 176 O SER A 60 4.539 -2.718 -10.670 1.00 0.00 O ATOM 177 CB SER A 60 7.533 -2.621 -10.064 1.00 0.00 C ATOM 178 OG SER A 60 8.571 -1.651 -10.088 1.00 0.00 O ATOM 0 H SER A 60 6.609 -0.542 -11.004 1.00 0.00 H new ATOM 0 HA SER A 60 7.367 -3.200 -12.160 1.00 0.00 H new ATOM 0 HB2 SER A 60 6.827 -2.395 -9.265 1.00 0.00 H new ATOM 0 HB3 SER A 60 7.946 -3.607 -9.854 1.00 0.00 H new ATOM 0 HG SER A 60 9.032 -1.643 -9.223 1.00 0.00 H new ATOM 184 N CYS A 61 5.249 -4.430 -11.866 1.00 0.00 N ATOM 185 CA CYS A 61 3.921 -5.110 -11.786 1.00 0.00 C ATOM 186 C CYS A 61 3.918 -6.162 -10.676 1.00 0.00 C ATOM 187 O CYS A 61 4.774 -7.026 -10.623 1.00 0.00 O ATOM 188 CB CYS A 61 3.735 -5.774 -13.151 1.00 0.00 C ATOM 189 SG CYS A 61 1.983 -6.153 -13.403 1.00 0.00 S ATOM 0 H CYS A 61 5.962 -4.935 -12.392 1.00 0.00 H new ATOM 0 HA CYS A 61 3.118 -4.410 -11.555 1.00 0.00 H new ATOM 0 HB2 CYS A 61 4.092 -5.113 -13.941 1.00 0.00 H new ATOM 0 HB3 CYS A 61 4.327 -6.687 -13.207 1.00 0.00 H new ATOM 194 N LYS A 62 2.953 -6.096 -9.794 1.00 0.00 N ATOM 195 CA LYS A 62 2.873 -7.090 -8.684 1.00 0.00 C ATOM 196 C LYS A 62 1.498 -7.762 -8.688 1.00 0.00 C ATOM 197 O LYS A 62 0.476 -7.102 -8.706 1.00 0.00 O ATOM 198 CB LYS A 62 3.072 -6.275 -7.403 1.00 0.00 C ATOM 199 CG LYS A 62 4.502 -6.459 -6.891 1.00 0.00 C ATOM 200 CD LYS A 62 4.504 -6.444 -5.361 1.00 0.00 C ATOM 201 CE LYS A 62 5.926 -6.687 -4.849 1.00 0.00 C ATOM 202 NZ LYS A 62 6.603 -5.364 -4.954 1.00 0.00 N ATOM 0 H LYS A 62 2.214 -5.393 -9.796 1.00 0.00 H new ATOM 0 HA LYS A 62 3.617 -7.881 -8.778 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.878 -5.220 -7.598 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.359 -6.595 -6.643 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.912 -7.401 -7.256 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.141 -5.663 -7.274 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.133 -5.486 -4.996 1.00 0.00 H new ATOM 0 HD3 LYS A 62 3.832 -7.212 -4.978 1.00 0.00 H new ATOM 0 HE2 LYS A 62 5.919 -7.047 -3.820 1.00 0.00 H new ATOM 0 HE3 LYS A 62 6.438 -7.441 -5.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 7.542 -5.488 -5.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 6.032 -4.728 -5.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.709 -4.952 -4.005 1.00 0.00 H new ATOM 216 N ASP A 63 1.467 -9.070 -8.678 1.00 0.00 N ATOM 217 CA ASP A 63 0.157 -9.794 -8.687 1.00 0.00 C ATOM 218 C ASP A 63 -0.564 -9.607 -7.348 1.00 0.00 C ATOM 219 O ASP A 63 -0.102 -10.057 -6.316 1.00 0.00 O ATOM 220 CB ASP A 63 0.509 -11.271 -8.915 1.00 0.00 C ATOM 221 CG ASP A 63 1.442 -11.766 -7.806 1.00 0.00 C ATOM 222 OD1 ASP A 63 2.530 -11.225 -7.688 1.00 0.00 O ATOM 223 OD2 ASP A 63 1.053 -12.677 -7.095 1.00 0.00 O ATOM 0 H ASP A 63 2.292 -9.670 -8.664 1.00 0.00 H new ATOM 0 HA ASP A 63 -0.513 -9.418 -9.460 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.401 -11.872 -8.931 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.989 -11.393 -9.886 1.00 0.00 H new ATOM 228 N GLN A 64 -1.694 -8.944 -7.362 1.00 0.00 N ATOM 229 CA GLN A 64 -2.455 -8.722 -6.097 1.00 0.00 C ATOM 230 C GLN A 64 -3.646 -9.681 -6.021 1.00 0.00 C ATOM 231 O GLN A 64 -3.754 -10.611 -6.798 1.00 0.00 O ATOM 232 CB GLN A 64 -2.932 -7.271 -6.170 1.00 0.00 C ATOM 233 CG GLN A 64 -1.789 -6.336 -5.771 1.00 0.00 C ATOM 234 CD GLN A 64 -1.463 -6.530 -4.289 1.00 0.00 C ATOM 235 OE1 GLN A 64 -0.437 -7.086 -3.949 1.00 0.00 O ATOM 236 NE2 GLN A 64 -2.299 -6.094 -3.387 1.00 0.00 N ATOM 0 H GLN A 64 -2.122 -8.547 -8.198 1.00 0.00 H new ATOM 0 HA GLN A 64 -1.847 -8.904 -5.211 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -3.270 -7.039 -7.180 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -3.784 -7.124 -5.507 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -0.908 -6.543 -6.378 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -2.070 -5.300 -5.960 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -3.160 -5.627 -3.673 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -2.092 -6.220 -2.396 1.00 0.00 H new ATOM 245 N LEU A 65 -4.536 -9.464 -5.085 1.00 0.00 N ATOM 246 CA LEU A 65 -5.724 -10.364 -4.948 1.00 0.00 C ATOM 247 C LEU A 65 -6.565 -10.341 -6.228 1.00 0.00 C ATOM 248 O LEU A 65 -7.269 -9.388 -6.502 1.00 0.00 O ATOM 249 CB LEU A 65 -6.527 -9.796 -3.768 1.00 0.00 C ATOM 250 CG LEU A 65 -7.352 -10.904 -3.092 1.00 0.00 C ATOM 251 CD1 LEU A 65 -8.315 -11.533 -4.103 1.00 0.00 C ATOM 252 CD2 LEU A 65 -6.415 -11.983 -2.540 1.00 0.00 C ATOM 0 H LEU A 65 -4.492 -8.702 -4.409 1.00 0.00 H new ATOM 0 HA LEU A 65 -5.432 -11.401 -4.781 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -5.849 -9.346 -3.043 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -7.189 -9.005 -4.119 1.00 0.00 H new ATOM 0 HG LEU A 65 -7.926 -10.468 -2.275 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -8.895 -12.316 -3.615 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -8.990 -10.768 -4.487 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -7.747 -11.963 -4.928 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -7.004 -12.766 -2.062 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -5.834 -12.413 -3.356 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -5.740 -11.539 -1.809 1.00 0.00 H new ATOM 264 N GLN A 66 -6.500 -11.392 -7.011 1.00 0.00 N ATOM 265 CA GLN A 66 -7.296 -11.458 -8.283 1.00 0.00 C ATOM 266 C GLN A 66 -7.068 -10.207 -9.141 1.00 0.00 C ATOM 267 O GLN A 66 -7.947 -9.772 -9.861 1.00 0.00 O ATOM 268 CB GLN A 66 -8.759 -11.543 -7.839 1.00 0.00 C ATOM 269 CG GLN A 66 -9.612 -12.084 -8.989 1.00 0.00 C ATOM 270 CD GLN A 66 -11.029 -11.518 -8.884 1.00 0.00 C ATOM 271 OE1 GLN A 66 -11.744 -11.808 -7.946 1.00 0.00 O ATOM 272 NE2 GLN A 66 -11.469 -10.715 -9.815 1.00 0.00 N ATOM 0 H GLN A 66 -5.926 -12.214 -6.824 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.002 -12.311 -8.895 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -8.849 -12.193 -6.969 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -9.117 -10.558 -7.539 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -9.169 -11.808 -9.946 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -9.641 -13.173 -8.954 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -10.869 -10.471 -10.603 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -12.412 -10.332 -9.754 1.00 0.00 H new ATOM 281 N SER A 67 -5.896 -9.631 -9.068 1.00 0.00 N ATOM 282 CA SER A 67 -5.602 -8.409 -9.876 1.00 0.00 C ATOM 283 C SER A 67 -4.106 -8.092 -9.826 1.00 0.00 C ATOM 284 O SER A 67 -3.306 -8.900 -9.395 1.00 0.00 O ATOM 285 CB SER A 67 -6.408 -7.291 -9.217 1.00 0.00 C ATOM 286 OG SER A 67 -6.006 -7.161 -7.859 1.00 0.00 O ATOM 0 H SER A 67 -5.127 -9.955 -8.482 1.00 0.00 H new ATOM 0 HA SER A 67 -5.867 -8.536 -10.926 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.250 -6.352 -9.747 1.00 0.00 H new ATOM 0 HB3 SER A 67 -7.474 -7.513 -9.273 1.00 0.00 H new ATOM 0 HG SER A 67 -6.412 -7.877 -7.328 1.00 0.00 H new ATOM 292 N TYR A 68 -3.726 -6.918 -10.265 1.00 0.00 N ATOM 293 CA TYR A 68 -2.281 -6.537 -10.245 1.00 0.00 C ATOM 294 C TYR A 68 -2.117 -5.107 -9.724 1.00 0.00 C ATOM 295 O TYR A 68 -3.083 -4.408 -9.485 1.00 0.00 O ATOM 296 CB TYR A 68 -1.807 -6.637 -11.701 1.00 0.00 C ATOM 297 CG TYR A 68 -2.643 -5.740 -12.587 1.00 0.00 C ATOM 298 CD1 TYR A 68 -3.849 -6.210 -13.119 1.00 0.00 C ATOM 299 CD2 TYR A 68 -2.211 -4.439 -12.874 1.00 0.00 C ATOM 300 CE1 TYR A 68 -4.624 -5.379 -13.938 1.00 0.00 C ATOM 301 CE2 TYR A 68 -2.985 -3.609 -13.693 1.00 0.00 C ATOM 302 CZ TYR A 68 -4.191 -4.078 -14.225 1.00 0.00 C ATOM 303 OH TYR A 68 -4.954 -3.260 -15.032 1.00 0.00 O ATOM 0 H TYR A 68 -4.355 -6.206 -10.637 1.00 0.00 H new ATOM 0 HA TYR A 68 -1.700 -7.185 -9.589 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.757 -6.351 -11.769 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -1.880 -7.669 -12.044 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -4.182 -7.213 -12.898 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -1.280 -4.076 -12.463 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -5.555 -5.741 -14.348 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -2.651 -2.606 -13.914 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.901 -3.494 -14.933 1.00 0.00 H new ATOM 313 N ILE A 69 -0.896 -4.673 -9.552 1.00 0.00 N ATOM 314 CA ILE A 69 -0.647 -3.291 -9.052 1.00 0.00 C ATOM 315 C ILE A 69 0.660 -2.755 -9.645 1.00 0.00 C ATOM 316 O ILE A 69 1.724 -3.299 -9.411 1.00 0.00 O ATOM 317 CB ILE A 69 -0.554 -3.430 -7.527 1.00 0.00 C ATOM 318 CG1 ILE A 69 -0.316 -2.054 -6.901 1.00 0.00 C ATOM 319 CG2 ILE A 69 0.597 -4.370 -7.153 1.00 0.00 C ATOM 320 CD1 ILE A 69 -1.037 -1.975 -5.553 1.00 0.00 C ATOM 0 H ILE A 69 -0.056 -5.221 -9.738 1.00 0.00 H new ATOM 0 HA ILE A 69 -1.431 -2.590 -9.337 1.00 0.00 H new ATOM 0 HB ILE A 69 -1.489 -3.846 -7.150 1.00 0.00 H new ATOM 0 HG12 ILE A 69 0.752 -1.884 -6.765 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -0.680 -1.272 -7.567 1.00 0.00 H new ATOM 0 HG21 ILE A 69 0.654 -4.462 -6.068 1.00 0.00 H new ATOM 0 HG22 ILE A 69 0.422 -5.352 -7.591 1.00 0.00 H new ATOM 0 HG23 ILE A 69 1.535 -3.966 -7.533 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -0.868 -0.995 -5.107 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -2.106 -2.126 -5.703 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -0.651 -2.748 -4.888 1.00 0.00 H new ATOM 332 N CYS A 70 0.584 -1.703 -10.419 1.00 0.00 N ATOM 333 CA CYS A 70 1.819 -1.137 -11.039 1.00 0.00 C ATOM 334 C CYS A 70 2.449 -0.086 -10.124 1.00 0.00 C ATOM 335 O CYS A 70 1.774 0.780 -9.600 1.00 0.00 O ATOM 336 CB CYS A 70 1.353 -0.489 -12.345 1.00 0.00 C ATOM 337 SG CYS A 70 0.933 -1.772 -13.552 1.00 0.00 S ATOM 0 H CYS A 70 -0.280 -1.212 -10.648 1.00 0.00 H new ATOM 0 HA CYS A 70 2.574 -1.905 -11.207 1.00 0.00 H new ATOM 0 HB2 CYS A 70 0.486 0.145 -12.158 1.00 0.00 H new ATOM 0 HB3 CYS A 70 2.138 0.154 -12.743 1.00 0.00 H new ATOM 342 N PHE A 71 3.743 -0.151 -9.944 1.00 0.00 N ATOM 343 CA PHE A 71 4.438 0.847 -9.078 1.00 0.00 C ATOM 344 C PHE A 71 5.204 1.836 -9.958 1.00 0.00 C ATOM 345 O PHE A 71 6.313 1.572 -10.381 1.00 0.00 O ATOM 346 CB PHE A 71 5.404 0.028 -8.220 1.00 0.00 C ATOM 347 CG PHE A 71 4.619 -0.805 -7.235 1.00 0.00 C ATOM 348 CD1 PHE A 71 3.827 -0.182 -6.265 1.00 0.00 C ATOM 349 CD2 PHE A 71 4.686 -2.203 -7.293 1.00 0.00 C ATOM 350 CE1 PHE A 71 3.099 -0.954 -5.352 1.00 0.00 C ATOM 351 CE2 PHE A 71 3.958 -2.977 -6.380 1.00 0.00 C ATOM 352 CZ PHE A 71 3.165 -2.352 -5.409 1.00 0.00 C ATOM 0 H PHE A 71 4.351 -0.856 -10.362 1.00 0.00 H new ATOM 0 HA PHE A 71 3.748 1.424 -8.463 1.00 0.00 H new ATOM 0 HB2 PHE A 71 6.013 -0.617 -8.854 1.00 0.00 H new ATOM 0 HB3 PHE A 71 6.087 0.691 -7.689 1.00 0.00 H new ATOM 0 HD1 PHE A 71 3.777 0.896 -6.220 1.00 0.00 H new ATOM 0 HD2 PHE A 71 5.299 -2.684 -8.041 1.00 0.00 H new ATOM 0 HE1 PHE A 71 2.487 -0.472 -4.604 1.00 0.00 H new ATOM 0 HE2 PHE A 71 4.008 -4.055 -6.425 1.00 0.00 H new ATOM 0 HZ PHE A 71 2.604 -2.948 -4.704 1.00 0.00 H new ATOM 362 N CYS A 72 4.610 2.966 -10.247 1.00 0.00 N ATOM 363 CA CYS A 72 5.287 3.974 -11.115 1.00 0.00 C ATOM 364 C CYS A 72 5.725 5.187 -10.293 1.00 0.00 C ATOM 365 O CYS A 72 5.731 5.158 -9.077 1.00 0.00 O ATOM 366 CB CYS A 72 4.228 4.383 -12.140 1.00 0.00 C ATOM 367 SG CYS A 72 3.781 2.950 -13.149 1.00 0.00 S ATOM 0 H CYS A 72 3.682 3.234 -9.918 1.00 0.00 H new ATOM 0 HA CYS A 72 6.185 3.572 -11.584 1.00 0.00 H new ATOM 0 HB2 CYS A 72 3.346 4.773 -11.632 1.00 0.00 H new ATOM 0 HB3 CYS A 72 4.610 5.183 -12.774 1.00 0.00 H new ATOM 372 N LEU A 73 6.087 6.254 -10.958 1.00 0.00 N ATOM 373 CA LEU A 73 6.525 7.485 -10.234 1.00 0.00 C ATOM 374 C LEU A 73 5.299 8.230 -9.678 1.00 0.00 C ATOM 375 O LEU A 73 4.195 8.029 -10.148 1.00 0.00 O ATOM 376 CB LEU A 73 7.248 8.331 -11.288 1.00 0.00 C ATOM 377 CG LEU A 73 8.760 8.242 -11.081 1.00 0.00 C ATOM 378 CD1 LEU A 73 9.230 6.808 -11.336 1.00 0.00 C ATOM 379 CD2 LEU A 73 9.464 9.188 -12.058 1.00 0.00 C ATOM 0 H LEU A 73 6.098 6.326 -11.975 1.00 0.00 H new ATOM 0 HA LEU A 73 7.172 7.263 -9.385 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.988 7.982 -12.287 1.00 0.00 H new ATOM 0 HB3 LEU A 73 6.923 9.369 -11.218 1.00 0.00 H new ATOM 0 HG LEU A 73 9.002 8.526 -10.057 1.00 0.00 H new ATOM 0 HD11 LEU A 73 10.308 6.747 -11.188 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.729 6.132 -10.642 1.00 0.00 H new ATOM 0 HD13 LEU A 73 8.988 6.522 -12.360 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.542 9.126 -11.912 1.00 0.00 H new ATOM 0 HD22 LEU A 73 9.220 8.902 -13.081 1.00 0.00 H new ATOM 0 HD23 LEU A 73 9.132 10.210 -11.878 1.00 0.00 H new ATOM 391 N PRO A 74 5.522 9.068 -8.688 1.00 0.00 N ATOM 392 CA PRO A 74 4.398 9.827 -8.076 1.00 0.00 C ATOM 393 C PRO A 74 3.790 10.824 -9.069 1.00 0.00 C ATOM 394 O PRO A 74 2.722 11.359 -8.835 1.00 0.00 O ATOM 395 CB PRO A 74 5.051 10.547 -6.897 1.00 0.00 C ATOM 396 CG PRO A 74 6.495 10.642 -7.261 1.00 0.00 C ATOM 397 CD PRO A 74 6.810 9.403 -8.056 1.00 0.00 C ATOM 0 HA PRO A 74 3.571 9.184 -7.774 1.00 0.00 H new ATOM 0 HB2 PRO A 74 4.615 11.535 -6.746 1.00 0.00 H new ATOM 0 HB3 PRO A 74 4.913 9.992 -5.969 1.00 0.00 H new ATOM 0 HG2 PRO A 74 6.691 11.540 -7.846 1.00 0.00 H new ATOM 0 HG3 PRO A 74 7.118 10.701 -6.369 1.00 0.00 H new ATOM 0 HD2 PRO A 74 7.586 9.588 -8.799 1.00 0.00 H new ATOM 0 HD3 PRO A 74 7.167 8.595 -7.417 1.00 0.00 H new ATOM 405 N ALA A 75 4.450 11.077 -10.175 1.00 0.00 N ATOM 406 CA ALA A 75 3.896 12.036 -11.175 1.00 0.00 C ATOM 407 C ALA A 75 3.210 11.281 -12.321 1.00 0.00 C ATOM 408 O ALA A 75 3.032 11.817 -13.399 1.00 0.00 O ATOM 409 CB ALA A 75 5.109 12.810 -11.693 1.00 0.00 C ATOM 0 H ALA A 75 5.347 10.660 -10.425 1.00 0.00 H new ATOM 0 HA ALA A 75 3.144 12.695 -10.740 1.00 0.00 H new ATOM 0 HB1 ALA A 75 4.785 13.539 -12.436 1.00 0.00 H new ATOM 0 HB2 ALA A 75 5.592 13.327 -10.864 1.00 0.00 H new ATOM 0 HB3 ALA A 75 5.816 12.116 -12.149 1.00 0.00 H new ATOM 415 N PHE A 76 2.826 10.044 -12.101 1.00 0.00 N ATOM 416 CA PHE A 76 2.156 9.264 -13.186 1.00 0.00 C ATOM 417 C PHE A 76 0.799 8.739 -12.710 1.00 0.00 C ATOM 418 O PHE A 76 0.559 8.597 -11.525 1.00 0.00 O ATOM 419 CB PHE A 76 3.105 8.103 -13.481 1.00 0.00 C ATOM 420 CG PHE A 76 4.366 8.634 -14.119 1.00 0.00 C ATOM 421 CD1 PHE A 76 5.286 9.361 -13.356 1.00 0.00 C ATOM 422 CD2 PHE A 76 4.616 8.394 -15.475 1.00 0.00 C ATOM 423 CE1 PHE A 76 6.457 9.847 -13.946 1.00 0.00 C ATOM 424 CE2 PHE A 76 5.788 8.882 -16.067 1.00 0.00 C ATOM 425 CZ PHE A 76 6.709 9.608 -15.301 1.00 0.00 C ATOM 0 H PHE A 76 2.948 9.545 -11.220 1.00 0.00 H new ATOM 0 HA PHE A 76 1.965 9.872 -14.070 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.346 7.573 -12.559 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.623 7.385 -14.145 1.00 0.00 H new ATOM 0 HD1 PHE A 76 5.092 9.547 -12.310 1.00 0.00 H new ATOM 0 HD2 PHE A 76 3.906 7.833 -16.064 1.00 0.00 H new ATOM 0 HE1 PHE A 76 7.167 10.407 -13.355 1.00 0.00 H new ATOM 0 HE2 PHE A 76 5.981 8.699 -17.114 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.614 9.983 -15.757 1.00 0.00 H new ATOM 435 N GLU A 77 -0.087 8.449 -13.630 1.00 0.00 N ATOM 436 CA GLU A 77 -1.434 7.930 -13.245 1.00 0.00 C ATOM 437 C GLU A 77 -1.980 7.010 -14.341 1.00 0.00 C ATOM 438 O GLU A 77 -1.411 6.901 -15.413 1.00 0.00 O ATOM 439 CB GLU A 77 -2.311 9.175 -13.102 1.00 0.00 C ATOM 440 CG GLU A 77 -3.260 8.999 -11.913 1.00 0.00 C ATOM 441 CD GLU A 77 -4.554 9.772 -12.176 1.00 0.00 C ATOM 442 OE1 GLU A 77 -4.466 10.903 -12.622 1.00 0.00 O ATOM 443 OE2 GLU A 77 -5.612 9.217 -11.925 1.00 0.00 O ATOM 0 H GLU A 77 0.066 8.550 -14.633 1.00 0.00 H new ATOM 0 HA GLU A 77 -1.405 7.344 -12.326 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.687 10.057 -12.955 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.882 9.337 -14.016 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -3.479 7.942 -11.762 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -2.787 9.360 -11.000 1.00 0.00 H new ATOM 450 N GLY A 78 -3.080 6.351 -14.078 1.00 0.00 N ATOM 451 CA GLY A 78 -3.676 5.435 -15.096 1.00 0.00 C ATOM 452 C GLY A 78 -3.555 3.988 -14.614 1.00 0.00 C ATOM 453 O GLY A 78 -2.690 3.659 -13.824 1.00 0.00 O ATOM 0 H GLY A 78 -3.593 6.409 -13.198 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.723 5.688 -15.260 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -3.166 5.555 -16.052 1.00 0.00 H new ATOM 457 N ARG A 79 -4.416 3.121 -15.087 1.00 0.00 N ATOM 458 CA ARG A 79 -4.355 1.686 -14.661 1.00 0.00 C ATOM 459 C ARG A 79 -3.004 1.081 -15.048 1.00 0.00 C ATOM 460 O ARG A 79 -2.346 0.444 -14.247 1.00 0.00 O ATOM 461 CB ARG A 79 -5.490 0.992 -15.417 1.00 0.00 C ATOM 462 CG ARG A 79 -5.579 -0.470 -14.974 1.00 0.00 C ATOM 463 CD ARG A 79 -6.442 -0.572 -13.715 1.00 0.00 C ATOM 464 NE ARG A 79 -7.851 -0.578 -14.213 1.00 0.00 N ATOM 465 CZ ARG A 79 -8.813 -1.173 -13.538 1.00 0.00 C ATOM 466 NH1 ARG A 79 -8.629 -1.594 -12.308 1.00 0.00 N ATOM 467 NH2 ARG A 79 -9.980 -1.337 -14.100 1.00 0.00 N ATOM 0 H ARG A 79 -5.159 3.344 -15.750 1.00 0.00 H new ATOM 0 HA ARG A 79 -4.460 1.572 -13.582 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.435 1.500 -15.223 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.313 1.048 -16.491 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -6.008 -1.077 -15.771 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -4.581 -0.862 -14.776 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -6.217 -1.480 -13.155 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -6.264 0.269 -13.045 1.00 0.00 H new ATOM 0 HE ARG A 79 -8.072 -0.112 -15.093 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -7.725 -1.463 -11.854 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -9.390 -2.052 -11.806 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -10.139 -1.006 -15.052 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -10.733 -1.796 -13.587 1.00 0.00 H new ATOM 481 N ASN A 80 -2.586 1.283 -16.272 1.00 0.00 N ATOM 482 CA ASN A 80 -1.274 0.732 -16.724 1.00 0.00 C ATOM 483 C ASN A 80 -0.231 1.853 -16.778 1.00 0.00 C ATOM 484 O ASN A 80 0.709 1.802 -17.548 1.00 0.00 O ATOM 485 CB ASN A 80 -1.538 0.177 -18.124 1.00 0.00 C ATOM 486 CG ASN A 80 -2.198 -1.199 -18.013 1.00 0.00 C ATOM 487 OD1 ASN A 80 -2.822 -1.510 -17.017 1.00 0.00 O ATOM 488 ND2 ASN A 80 -2.088 -2.044 -19.003 1.00 0.00 N ATOM 0 H ASN A 80 -3.100 1.808 -16.980 1.00 0.00 H new ATOM 0 HA ASN A 80 -0.889 -0.034 -16.051 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -2.183 0.857 -18.681 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.603 0.100 -18.678 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -2.525 -2.963 -18.940 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -1.565 -1.784 -19.839 1.00 0.00 H new ATOM 495 N CYS A 81 -0.397 2.868 -15.961 1.00 0.00 N ATOM 496 CA CYS A 81 0.570 4.014 -15.946 1.00 0.00 C ATOM 497 C CYS A 81 0.728 4.607 -17.351 1.00 0.00 C ATOM 498 O CYS A 81 1.822 4.706 -17.874 1.00 0.00 O ATOM 499 CB CYS A 81 1.897 3.430 -15.453 1.00 0.00 C ATOM 500 SG CYS A 81 1.855 3.282 -13.651 1.00 0.00 S ATOM 0 H CYS A 81 -1.168 2.952 -15.298 1.00 0.00 H new ATOM 0 HA CYS A 81 0.224 4.822 -15.302 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.068 2.453 -15.905 1.00 0.00 H new ATOM 0 HB3 CYS A 81 2.725 4.071 -15.757 1.00 0.00 H new ATOM 505 N GLU A 82 -0.360 5.007 -17.958 1.00 0.00 N ATOM 506 CA GLU A 82 -0.286 5.601 -19.326 1.00 0.00 C ATOM 507 C GLU A 82 -0.731 7.070 -19.297 1.00 0.00 C ATOM 508 O GLU A 82 -1.123 7.625 -20.307 1.00 0.00 O ATOM 509 CB GLU A 82 -1.242 4.761 -20.182 1.00 0.00 C ATOM 510 CG GLU A 82 -2.658 4.817 -19.598 1.00 0.00 C ATOM 511 CD GLU A 82 -3.657 4.286 -20.629 1.00 0.00 C ATOM 512 OE1 GLU A 82 -3.790 4.908 -21.670 1.00 0.00 O ATOM 513 OE2 GLU A 82 -4.271 3.267 -20.360 1.00 0.00 O ATOM 0 H GLU A 82 -1.299 4.947 -17.564 1.00 0.00 H new ATOM 0 HA GLU A 82 0.729 5.589 -19.723 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -1.248 5.133 -21.206 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -0.896 3.728 -20.220 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -2.710 4.223 -18.686 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -2.910 5.842 -19.326 1.00 0.00 H new ATOM 520 N THR A 83 -0.673 7.703 -18.148 1.00 0.00 N ATOM 521 CA THR A 83 -1.090 9.134 -18.055 1.00 0.00 C ATOM 522 C THR A 83 -0.154 9.897 -17.114 1.00 0.00 C ATOM 523 O THR A 83 -0.140 9.666 -15.920 1.00 0.00 O ATOM 524 CB THR A 83 -2.509 9.095 -17.486 1.00 0.00 C ATOM 525 OG1 THR A 83 -3.332 8.298 -18.327 1.00 0.00 O ATOM 526 CG2 THR A 83 -3.073 10.515 -17.414 1.00 0.00 C ATOM 0 H THR A 83 -0.355 7.288 -17.272 1.00 0.00 H new ATOM 0 HA THR A 83 -1.051 9.640 -19.019 1.00 0.00 H new ATOM 0 HB THR A 83 -2.487 8.666 -16.484 1.00 0.00 H new ATOM 0 HG1 THR A 83 -4.242 8.270 -17.963 1.00 0.00 H new ATOM 0 HG21 THR A 83 -4.084 10.485 -17.008 1.00 0.00 H new ATOM 0 HG22 THR A 83 -2.441 11.125 -16.769 1.00 0.00 H new ATOM 0 HG23 THR A 83 -3.096 10.948 -18.414 1.00 0.00 H new ATOM 534 N HIS A 84 0.625 10.805 -17.646 1.00 0.00 N ATOM 535 CA HIS A 84 1.565 11.590 -16.788 1.00 0.00 C ATOM 536 C HIS A 84 0.806 12.698 -16.053 1.00 0.00 C ATOM 537 O HIS A 84 0.142 13.516 -16.662 1.00 0.00 O ATOM 538 CB HIS A 84 2.585 12.190 -17.757 1.00 0.00 C ATOM 539 CG HIS A 84 3.761 12.717 -16.983 1.00 0.00 C ATOM 540 ND1 HIS A 84 5.067 12.538 -17.411 1.00 0.00 N ATOM 541 CD2 HIS A 84 3.844 13.420 -15.807 1.00 0.00 C ATOM 542 CE1 HIS A 84 5.874 13.123 -16.505 1.00 0.00 C ATOM 543 NE2 HIS A 84 5.179 13.675 -15.507 1.00 0.00 N ATOM 0 H HIS A 84 0.651 11.037 -18.639 1.00 0.00 H new ATOM 0 HA HIS A 84 2.043 10.972 -16.028 1.00 0.00 H new ATOM 0 HB2 HIS A 84 2.914 11.434 -18.470 1.00 0.00 H new ATOM 0 HB3 HIS A 84 2.126 12.993 -18.334 1.00 0.00 H new ATOM 0 HD2 HIS A 84 3.001 13.728 -15.206 1.00 0.00 H new ATOM 0 HE1 HIS A 84 6.951 13.143 -16.577 1.00 0.00 H new ATOM 0 HE2 HIS A 84 5.547 14.176 -14.698 1.00 0.00 H new ATOM 551 N LYS A 85 0.902 12.728 -14.748 1.00 0.00 N ATOM 552 CA LYS A 85 0.187 13.783 -13.963 1.00 0.00 C ATOM 553 C LYS A 85 0.680 15.173 -14.366 1.00 0.00 C ATOM 554 O LYS A 85 1.421 15.319 -15.314 1.00 0.00 O ATOM 555 CB LYS A 85 0.535 13.508 -12.500 1.00 0.00 C ATOM 556 CG LYS A 85 -0.351 12.380 -11.966 1.00 0.00 C ATOM 557 CD LYS A 85 -1.653 12.967 -11.415 1.00 0.00 C ATOM 558 CE LYS A 85 -1.525 13.171 -9.903 1.00 0.00 C ATOM 559 NZ LYS A 85 -0.499 14.240 -9.744 1.00 0.00 N ATOM 0 H LYS A 85 1.444 12.068 -14.191 1.00 0.00 H new ATOM 0 HA LYS A 85 -0.888 13.757 -14.140 1.00 0.00 H new ATOM 0 HB2 LYS A 85 1.586 13.232 -12.411 1.00 0.00 H new ATOM 0 HB3 LYS A 85 0.391 14.410 -11.905 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -0.569 11.668 -12.762 1.00 0.00 H new ATOM 0 HG3 LYS A 85 0.173 11.832 -11.183 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -1.871 13.917 -11.903 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -2.486 12.298 -11.633 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -2.477 13.469 -9.463 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -1.217 12.251 -9.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -0.558 14.637 -8.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 0.448 13.837 -9.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -0.670 14.992 -10.441 1.00 0.00 H new ATOM 573 N ASP A 86 0.268 16.187 -13.634 1.00 0.00 N ATOM 574 CA ASP A 86 0.684 17.604 -13.928 1.00 0.00 C ATOM 575 C ASP A 86 0.172 18.051 -15.303 1.00 0.00 C ATOM 576 O ASP A 86 -0.704 18.890 -15.401 1.00 0.00 O ATOM 577 CB ASP A 86 2.223 17.636 -13.882 1.00 0.00 C ATOM 578 CG ASP A 86 2.713 17.089 -12.538 1.00 0.00 C ATOM 579 OD1 ASP A 86 2.170 17.493 -11.523 1.00 0.00 O ATOM 580 OD2 ASP A 86 3.622 16.275 -12.548 1.00 0.00 O ATOM 0 H ASP A 86 -0.351 16.091 -12.829 1.00 0.00 H new ATOM 0 HA ASP A 86 0.259 18.290 -13.195 1.00 0.00 H new ATOM 0 HB2 ASP A 86 2.633 17.041 -14.698 1.00 0.00 H new ATOM 0 HB3 ASP A 86 2.579 18.657 -14.021 1.00 0.00 H new ATOM 585 N ASP A 87 0.708 17.498 -16.359 1.00 0.00 N ATOM 586 CA ASP A 87 0.254 17.887 -17.730 1.00 0.00 C ATOM 587 C ASP A 87 -1.080 17.210 -18.056 1.00 0.00 C ATOM 588 O ASP A 87 -1.878 17.727 -18.813 1.00 0.00 O ATOM 589 CB ASP A 87 1.353 17.389 -18.670 1.00 0.00 C ATOM 590 CG ASP A 87 1.095 17.919 -20.082 1.00 0.00 C ATOM 591 OD1 ASP A 87 -0.037 17.829 -20.530 1.00 0.00 O ATOM 592 OD2 ASP A 87 2.033 18.404 -20.692 1.00 0.00 O ATOM 0 H ASP A 87 1.443 16.791 -16.333 1.00 0.00 H new ATOM 0 HA ASP A 87 0.096 18.962 -17.823 1.00 0.00 H new ATOM 0 HB2 ASP A 87 2.328 17.724 -18.317 1.00 0.00 H new ATOM 0 HB3 ASP A 87 1.374 16.299 -18.677 1.00 0.00 H new ATOM 597 N GLY A 88 -1.323 16.056 -17.486 1.00 0.00 N ATOM 598 CA GLY A 88 -2.603 15.336 -17.757 1.00 0.00 C ATOM 599 C GLY A 88 -2.641 14.892 -19.220 1.00 0.00 C ATOM 600 O GLY A 88 -1.737 14.232 -19.699 1.00 0.00 O ATOM 0 H GLY A 88 -0.688 15.582 -16.844 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -2.691 14.470 -17.101 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -3.451 15.986 -17.542 1.00 0.00 H new ATOM 604 N SER A 89 -3.681 15.248 -19.929 1.00 0.00 N ATOM 605 CA SER A 89 -3.788 14.850 -21.365 1.00 0.00 C ATOM 606 C SER A 89 -3.008 15.829 -22.245 1.00 0.00 C ATOM 607 O SER A 89 -2.967 17.017 -21.980 1.00 0.00 O ATOM 608 CB SER A 89 -5.281 14.914 -21.684 1.00 0.00 C ATOM 609 OG SER A 89 -5.807 16.151 -21.221 1.00 0.00 O ATOM 0 H SER A 89 -4.463 15.799 -19.574 1.00 0.00 H new ATOM 0 HA SER A 89 -3.374 13.859 -21.550 1.00 0.00 H new ATOM 0 HB2 SER A 89 -5.440 14.817 -22.758 1.00 0.00 H new ATOM 0 HB3 SER A 89 -5.802 14.083 -21.209 1.00 0.00 H new ATOM 0 HG SER A 89 -6.764 16.196 -21.425 1.00 0.00 H new ATOM 615 N ALA A 90 -2.390 15.339 -23.289 1.00 0.00 N ATOM 616 CA ALA A 90 -1.608 16.234 -24.194 1.00 0.00 C ATOM 617 C ALA A 90 -1.303 15.518 -25.512 1.00 0.00 C ATOM 618 O ALA A 90 -1.144 14.309 -25.484 1.00 0.00 O ATOM 619 CB ALA A 90 -0.315 16.534 -23.434 1.00 0.00 C ATOM 620 OXT ALA A 90 -1.236 16.192 -26.527 1.00 0.00 O ATOM 0 H ALA A 90 -2.393 14.354 -23.554 1.00 0.00 H new ATOM 0 HA ALA A 90 -2.153 17.144 -24.446 1.00 0.00 H new ATOM 0 HB1 ALA A 90 0.317 17.189 -24.035 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -0.553 17.025 -22.490 1.00 0.00 H new ATOM 0 HB3 ALA A 90 0.214 15.602 -23.235 1.00 0.00 H new TER 626 ALA A 90