USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 299 hydrogens (11 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= 0.14 USER MOD Set 1.2: A 80 ASN : amide:sc= -0.629 K(o=-0.49,f=0.39) USER MOD Single : A 45 SER OG : rot -25:sc= 0.475 USER MOD Single : A 49 GLN : amide:sc= -0.142 X(o=-0.14,f=-0.15) USER MOD Single : A 52 SER OG : rot -51:sc= 1.09 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -0.014 X(o=-0.014,f=0) USER MOD Single : A 57 ASN : amide:sc= -1.64! C(o=-1.6!,f=-2.7!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 GLN : amide:sc= -0.313 X(o=-0.31,f=-0.31) USER MOD Single : A 66 GLN : amide:sc= -0.238 K(o=-0.24,f=-2.5!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 HIS : no HD1:sc= -2.98! K(o=-3!,f=-2.3) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 SER OG : rot 180:sc= 0.0464 USER MOD Single : A 91 FUC O2 : rot 32:sc= 0.0308 USER MOD Single : A 91 FUC O3 : rot -81:sc= 0.00627 USER MOD Single : A 91 FUC O4 : rot -93:sc= 0.00618 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 1.323 -19.135 -5.155 1.00 0.00 N ATOM 2 CA SER A 45 1.547 -17.701 -5.494 1.00 0.00 C ATOM 3 C SER A 45 0.810 -17.343 -6.788 1.00 0.00 C ATOM 4 O SER A 45 0.339 -18.207 -7.504 1.00 0.00 O ATOM 5 CB SER A 45 3.058 -17.571 -5.685 1.00 0.00 C ATOM 6 OG SER A 45 3.514 -18.609 -6.542 1.00 0.00 O ATOM 0 HA SER A 45 1.175 -17.030 -4.720 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.300 -16.598 -6.113 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.564 -17.630 -4.722 1.00 0.00 H new ATOM 0 HG SER A 45 2.895 -19.368 -6.495 1.00 0.00 H new ATOM 14 N ASP A 46 0.709 -16.073 -7.089 1.00 0.00 N ATOM 15 CA ASP A 46 0.004 -15.646 -8.335 1.00 0.00 C ATOM 16 C ASP A 46 0.985 -14.962 -9.291 1.00 0.00 C ATOM 17 O ASP A 46 1.939 -14.335 -8.868 1.00 0.00 O ATOM 18 CB ASP A 46 -1.066 -14.659 -7.867 1.00 0.00 C ATOM 19 CG ASP A 46 -2.154 -14.541 -8.935 1.00 0.00 C ATOM 20 OD1 ASP A 46 -2.696 -15.564 -9.318 1.00 0.00 O ATOM 21 OD2 ASP A 46 -2.427 -13.427 -9.353 1.00 0.00 O ATOM 0 H ASP A 46 1.085 -15.312 -6.524 1.00 0.00 H new ATOM 0 HA ASP A 46 -0.428 -16.489 -8.874 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -1.500 -14.997 -6.926 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -0.618 -13.683 -7.679 1.00 0.00 H new ATOM 26 N GLY A 47 0.755 -15.078 -10.573 1.00 0.00 N ATOM 27 CA GLY A 47 1.669 -14.437 -11.566 1.00 0.00 C ATOM 28 C GLY A 47 1.171 -14.727 -12.982 1.00 0.00 C ATOM 29 O GLY A 47 1.758 -15.509 -13.707 1.00 0.00 O ATOM 0 H GLY A 47 -0.029 -15.591 -10.977 1.00 0.00 H new ATOM 0 HA2 GLY A 47 1.709 -13.361 -11.397 1.00 0.00 H new ATOM 0 HA3 GLY A 47 2.683 -14.817 -11.441 1.00 0.00 H new ATOM 33 N ASP A 48 0.093 -14.101 -13.380 1.00 0.00 N ATOM 34 CA ASP A 48 -0.452 -14.334 -14.753 1.00 0.00 C ATOM 35 C ASP A 48 -1.167 -13.080 -15.274 1.00 0.00 C ATOM 36 O ASP A 48 -1.036 -12.721 -16.429 1.00 0.00 O ATOM 37 CB ASP A 48 -1.434 -15.503 -14.608 1.00 0.00 C ATOM 38 CG ASP A 48 -2.529 -15.148 -13.597 1.00 0.00 C ATOM 39 OD1 ASP A 48 -2.271 -15.255 -12.411 1.00 0.00 O ATOM 40 OD2 ASP A 48 -3.609 -14.775 -14.030 1.00 0.00 O ATOM 0 H ASP A 48 -0.435 -13.437 -12.813 1.00 0.00 H new ATOM 0 HA ASP A 48 0.338 -14.558 -15.470 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -1.882 -15.734 -15.575 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -0.902 -16.397 -14.281 1.00 0.00 H new ATOM 45 N GLN A 49 -1.921 -12.413 -14.434 1.00 0.00 N ATOM 46 CA GLN A 49 -2.644 -11.183 -14.884 1.00 0.00 C ATOM 47 C GLN A 49 -1.648 -10.123 -15.365 1.00 0.00 C ATOM 48 O GLN A 49 -1.974 -9.282 -16.182 1.00 0.00 O ATOM 49 CB GLN A 49 -3.403 -10.687 -13.654 1.00 0.00 C ATOM 50 CG GLN A 49 -4.688 -9.985 -14.095 1.00 0.00 C ATOM 51 CD GLN A 49 -5.675 -11.020 -14.638 1.00 0.00 C ATOM 52 OE1 GLN A 49 -5.959 -11.044 -15.819 1.00 0.00 O ATOM 53 NE2 GLN A 49 -6.213 -11.882 -13.820 1.00 0.00 N ATOM 0 H GLN A 49 -2.067 -12.667 -13.457 1.00 0.00 H new ATOM 0 HA GLN A 49 -3.315 -11.388 -15.718 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.641 -11.525 -12.998 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.779 -10.001 -13.081 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.130 -9.451 -13.254 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.465 -9.243 -14.861 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -5.974 -11.862 -12.828 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -6.872 -12.576 -14.172 1.00 0.00 H new ATOM 62 N CYS A 50 -0.438 -10.160 -14.866 1.00 0.00 N ATOM 63 CA CYS A 50 0.587 -9.160 -15.292 1.00 0.00 C ATOM 64 C CYS A 50 1.690 -9.849 -16.098 1.00 0.00 C ATOM 65 O CYS A 50 2.840 -9.451 -16.062 1.00 0.00 O ATOM 66 CB CYS A 50 1.148 -8.589 -13.989 1.00 0.00 C ATOM 67 SG CYS A 50 2.201 -7.164 -14.358 1.00 0.00 S ATOM 0 H CYS A 50 -0.115 -10.842 -14.180 1.00 0.00 H new ATOM 0 HA CYS A 50 0.168 -8.381 -15.929 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.333 -8.291 -13.329 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.722 -9.352 -13.462 1.00 0.00 H new ATOM 72 N ALA A 51 1.345 -10.882 -16.824 1.00 0.00 N ATOM 73 CA ALA A 51 2.367 -11.610 -17.637 1.00 0.00 C ATOM 74 C ALA A 51 2.580 -10.913 -18.985 1.00 0.00 C ATOM 75 O ALA A 51 3.624 -11.042 -19.597 1.00 0.00 O ATOM 76 CB ALA A 51 1.783 -13.008 -17.845 1.00 0.00 C ATOM 0 H ALA A 51 0.397 -11.254 -16.889 1.00 0.00 H new ATOM 0 HA ALA A 51 3.338 -11.639 -17.142 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.476 -13.608 -18.435 1.00 0.00 H new ATOM 0 HB2 ALA A 51 1.625 -13.484 -16.877 1.00 0.00 H new ATOM 0 HB3 ALA A 51 0.831 -12.930 -18.371 1.00 0.00 H new ATOM 82 N SER A 52 1.600 -10.178 -19.452 1.00 0.00 N ATOM 83 CA SER A 52 1.746 -9.475 -20.763 1.00 0.00 C ATOM 84 C SER A 52 2.211 -8.027 -20.557 1.00 0.00 C ATOM 85 O SER A 52 2.064 -7.194 -21.431 1.00 0.00 O ATOM 86 CB SER A 52 0.349 -9.503 -21.381 1.00 0.00 C ATOM 87 OG SER A 52 0.357 -8.764 -22.595 1.00 0.00 O ATOM 0 H SER A 52 0.706 -10.035 -18.982 1.00 0.00 H new ATOM 0 HA SER A 52 2.490 -9.953 -21.400 1.00 0.00 H new ATOM 0 HB2 SER A 52 0.043 -10.532 -21.570 1.00 0.00 H new ATOM 0 HB3 SER A 52 -0.376 -9.077 -20.688 1.00 0.00 H new ATOM 0 HG SER A 52 0.752 -7.881 -22.438 1.00 0.00 H new ATOM 93 N SER A 53 2.776 -7.720 -19.410 1.00 0.00 N ATOM 94 CA SER A 53 3.258 -6.323 -19.143 1.00 0.00 C ATOM 95 C SER A 53 2.153 -5.290 -19.444 1.00 0.00 C ATOM 96 O SER A 53 2.226 -4.584 -20.429 1.00 0.00 O ATOM 97 CB SER A 53 4.453 -6.125 -20.079 1.00 0.00 C ATOM 98 OG SER A 53 5.483 -7.037 -19.724 1.00 0.00 O ATOM 0 H SER A 53 2.924 -8.379 -18.645 1.00 0.00 H new ATOM 0 HA SER A 53 3.531 -6.184 -18.097 1.00 0.00 H new ATOM 0 HB2 SER A 53 4.150 -6.286 -21.114 1.00 0.00 H new ATOM 0 HB3 SER A 53 4.819 -5.100 -20.009 1.00 0.00 H new ATOM 0 HG SER A 53 6.249 -6.914 -20.322 1.00 0.00 H new ATOM 104 N PRO A 54 1.157 -5.232 -18.584 1.00 0.00 N ATOM 105 CA PRO A 54 0.046 -4.271 -18.789 1.00 0.00 C ATOM 106 C PRO A 54 0.507 -2.845 -18.468 1.00 0.00 C ATOM 107 O PRO A 54 0.164 -1.904 -19.160 1.00 0.00 O ATOM 108 CB PRO A 54 -1.019 -4.731 -17.798 1.00 0.00 C ATOM 109 CG PRO A 54 -0.268 -5.457 -16.727 1.00 0.00 C ATOM 110 CD PRO A 54 0.967 -6.037 -17.365 1.00 0.00 C ATOM 0 HA PRO A 54 -0.317 -4.251 -19.817 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -1.569 -3.883 -17.389 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -1.749 -5.382 -18.278 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.000 -4.778 -15.917 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.883 -6.245 -16.292 1.00 0.00 H new ATOM 0 HD2 PRO A 54 1.829 -5.965 -16.702 1.00 0.00 H new ATOM 0 HD3 PRO A 54 0.834 -7.093 -17.602 1.00 0.00 H new ATOM 118 N CYS A 55 1.278 -2.682 -17.424 1.00 0.00 N ATOM 119 CA CYS A 55 1.764 -1.321 -17.048 1.00 0.00 C ATOM 120 C CYS A 55 3.058 -0.992 -17.798 1.00 0.00 C ATOM 121 O CYS A 55 3.627 -1.834 -18.468 1.00 0.00 O ATOM 122 CB CYS A 55 2.020 -1.394 -15.542 1.00 0.00 C ATOM 123 SG CYS A 55 0.446 -1.608 -14.675 1.00 0.00 S ATOM 0 H CYS A 55 1.593 -3.436 -16.814 1.00 0.00 H new ATOM 0 HA CYS A 55 1.045 -0.542 -17.302 1.00 0.00 H new ATOM 0 HB2 CYS A 55 2.689 -2.225 -15.315 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.515 -0.484 -15.201 1.00 0.00 H new ATOM 128 N GLN A 56 3.523 0.226 -17.690 1.00 0.00 N ATOM 129 CA GLN A 56 4.780 0.620 -18.396 1.00 0.00 C ATOM 130 C GLN A 56 5.418 1.837 -17.709 1.00 0.00 C ATOM 131 O GLN A 56 5.150 2.119 -16.557 1.00 0.00 O ATOM 132 CB GLN A 56 4.339 0.958 -19.826 1.00 0.00 C ATOM 133 CG GLN A 56 3.332 2.115 -19.808 1.00 0.00 C ATOM 134 CD GLN A 56 2.312 1.924 -20.932 1.00 0.00 C ATOM 135 OE1 GLN A 56 2.268 2.699 -21.867 1.00 0.00 O ATOM 136 NE2 GLN A 56 1.485 0.916 -20.881 1.00 0.00 N ATOM 0 H GLN A 56 3.086 0.967 -17.142 1.00 0.00 H new ATOM 0 HA GLN A 56 5.532 -0.169 -18.383 1.00 0.00 H new ATOM 0 HB2 GLN A 56 5.206 1.230 -20.428 1.00 0.00 H new ATOM 0 HB3 GLN A 56 3.889 0.082 -20.293 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.824 2.153 -18.844 1.00 0.00 H new ATOM 0 HG3 GLN A 56 3.852 3.065 -19.932 1.00 0.00 H new ATOM 0 HE21 GLN A 56 1.522 0.265 -20.096 1.00 0.00 H new ATOM 0 HE22 GLN A 56 0.802 0.779 -21.626 1.00 0.00 H new ATOM 145 N ASN A 57 6.262 2.558 -18.412 1.00 0.00 N ATOM 146 CA ASN A 57 6.930 3.763 -17.817 1.00 0.00 C ATOM 147 C ASN A 57 7.633 3.407 -16.501 1.00 0.00 C ATOM 148 O ASN A 57 7.487 4.091 -15.506 1.00 0.00 O ATOM 149 CB ASN A 57 5.808 4.776 -17.570 1.00 0.00 C ATOM 150 CG ASN A 57 5.355 5.372 -18.905 1.00 0.00 C ATOM 151 OD1 ASN A 57 6.110 5.409 -19.855 1.00 0.00 O ATOM 152 ND2 ASN A 57 4.144 5.845 -19.016 1.00 0.00 N ATOM 0 H ASN A 57 6.519 2.362 -19.380 1.00 0.00 H new ATOM 0 HA ASN A 57 7.697 4.161 -18.481 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.968 4.290 -17.073 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.157 5.567 -16.906 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.832 6.246 -19.901 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.509 5.814 -18.218 1.00 0.00 H new ATOM 159 N GLY A 58 8.398 2.344 -16.496 1.00 0.00 N ATOM 160 CA GLY A 58 9.120 1.936 -15.253 1.00 0.00 C ATOM 161 C GLY A 58 8.113 1.638 -14.140 1.00 0.00 C ATOM 162 O GLY A 58 8.400 1.810 -12.970 1.00 0.00 O ATOM 0 H GLY A 58 8.554 1.739 -17.303 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.730 1.054 -15.449 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.798 2.729 -14.939 1.00 0.00 H new ATOM 166 N GLY A 59 6.937 1.190 -14.497 1.00 0.00 N ATOM 167 CA GLY A 59 5.905 0.878 -13.466 1.00 0.00 C ATOM 168 C GLY A 59 6.228 -0.465 -12.808 1.00 0.00 C ATOM 169 O GLY A 59 6.518 -1.438 -13.478 1.00 0.00 O ATOM 0 H GLY A 59 6.647 1.027 -15.461 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.878 1.666 -12.714 1.00 0.00 H new ATOM 0 HA3 GLY A 59 4.917 0.842 -13.925 1.00 0.00 H new ATOM 173 N SER A 60 6.178 -0.522 -11.501 1.00 0.00 N ATOM 174 CA SER A 60 6.479 -1.800 -10.790 1.00 0.00 C ATOM 175 C SER A 60 5.197 -2.616 -10.612 1.00 0.00 C ATOM 176 O SER A 60 4.368 -2.308 -9.778 1.00 0.00 O ATOM 177 CB SER A 60 7.038 -1.376 -9.433 1.00 0.00 C ATOM 178 OG SER A 60 8.200 -0.579 -9.632 1.00 0.00 O ATOM 0 H SER A 60 5.941 0.264 -10.895 1.00 0.00 H new ATOM 0 HA SER A 60 7.181 -2.426 -11.341 1.00 0.00 H new ATOM 0 HB2 SER A 60 6.288 -0.813 -8.877 1.00 0.00 H new ATOM 0 HB3 SER A 60 7.283 -2.255 -8.837 1.00 0.00 H new ATOM 183 N CYS A 61 5.028 -3.651 -11.397 1.00 0.00 N ATOM 184 CA CYS A 61 3.798 -4.489 -11.286 1.00 0.00 C ATOM 185 C CYS A 61 4.009 -5.624 -10.281 1.00 0.00 C ATOM 186 O CYS A 61 5.116 -6.087 -10.077 1.00 0.00 O ATOM 187 CB CYS A 61 3.577 -5.052 -12.690 1.00 0.00 C ATOM 188 SG CYS A 61 2.022 -5.976 -12.735 1.00 0.00 S ATOM 0 H CYS A 61 5.692 -3.951 -12.111 1.00 0.00 H new ATOM 0 HA CYS A 61 2.941 -3.914 -10.934 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.551 -4.241 -13.418 1.00 0.00 H new ATOM 0 HB3 CYS A 61 4.407 -5.703 -12.967 1.00 0.00 H new ATOM 193 N LYS A 62 2.951 -6.073 -9.656 1.00 0.00 N ATOM 194 CA LYS A 62 3.071 -7.181 -8.662 1.00 0.00 C ATOM 195 C LYS A 62 1.820 -8.064 -8.711 1.00 0.00 C ATOM 196 O LYS A 62 0.738 -7.602 -9.021 1.00 0.00 O ATOM 197 CB LYS A 62 3.186 -6.485 -7.304 1.00 0.00 C ATOM 198 CG LYS A 62 4.215 -7.216 -6.438 1.00 0.00 C ATOM 199 CD LYS A 62 4.968 -6.203 -5.572 1.00 0.00 C ATOM 200 CE LYS A 62 5.376 -6.862 -4.253 1.00 0.00 C ATOM 201 NZ LYS A 62 4.214 -6.656 -3.345 1.00 0.00 N ATOM 0 H LYS A 62 2.005 -5.718 -9.792 1.00 0.00 H new ATOM 0 HA LYS A 62 3.927 -7.827 -8.860 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.484 -5.445 -7.441 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.217 -6.476 -6.805 1.00 0.00 H new ATOM 0 HG2 LYS A 62 3.717 -7.951 -5.806 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.916 -7.762 -7.070 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.851 -5.843 -6.100 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.338 -5.335 -5.377 1.00 0.00 H new ATOM 0 HE2 LYS A 62 5.587 -7.923 -4.390 1.00 0.00 H new ATOM 0 HE3 LYS A 62 6.280 -6.407 -3.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 4.418 -7.081 -2.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 4.041 -5.637 -3.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 3.370 -7.106 -3.754 1.00 0.00 H new ATOM 215 N ASP A 63 1.966 -9.330 -8.413 1.00 0.00 N ATOM 216 CA ASP A 63 0.790 -10.252 -8.444 1.00 0.00 C ATOM 217 C ASP A 63 -0.015 -10.138 -7.144 1.00 0.00 C ATOM 218 O ASP A 63 0.505 -10.340 -6.063 1.00 0.00 O ATOM 219 CB ASP A 63 1.382 -11.659 -8.597 1.00 0.00 C ATOM 220 CG ASP A 63 2.308 -11.974 -7.417 1.00 0.00 C ATOM 221 OD1 ASP A 63 3.472 -11.620 -7.494 1.00 0.00 O ATOM 222 OD2 ASP A 63 1.835 -12.563 -6.459 1.00 0.00 O ATOM 0 H ASP A 63 2.850 -9.766 -8.149 1.00 0.00 H new ATOM 0 HA ASP A 63 0.105 -10.013 -9.257 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.580 -12.396 -8.646 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.937 -11.728 -9.533 1.00 0.00 H new ATOM 227 N GLN A 64 -1.281 -9.818 -7.247 1.00 0.00 N ATOM 228 CA GLN A 64 -2.129 -9.692 -6.023 1.00 0.00 C ATOM 229 C GLN A 64 -3.134 -10.847 -5.958 1.00 0.00 C ATOM 230 O GLN A 64 -3.023 -11.818 -6.684 1.00 0.00 O ATOM 231 CB GLN A 64 -2.850 -8.350 -6.176 1.00 0.00 C ATOM 232 CG GLN A 64 -1.909 -7.216 -5.765 1.00 0.00 C ATOM 233 CD GLN A 64 -1.600 -7.323 -4.270 1.00 0.00 C ATOM 234 OE1 GLN A 64 -0.485 -7.612 -3.886 1.00 0.00 O ATOM 235 NE2 GLN A 64 -2.550 -7.100 -3.403 1.00 0.00 N ATOM 0 H GLN A 64 -1.764 -9.638 -8.127 1.00 0.00 H new ATOM 0 HA GLN A 64 -1.543 -9.732 -5.105 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -3.172 -8.214 -7.208 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -3.747 -8.335 -5.558 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -0.986 -7.268 -6.342 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -2.368 -6.252 -5.984 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -3.487 -6.857 -3.724 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -2.355 -7.169 -2.404 1.00 0.00 H new ATOM 244 N LEU A 65 -4.108 -10.752 -5.086 1.00 0.00 N ATOM 245 CA LEU A 65 -5.123 -11.848 -4.960 1.00 0.00 C ATOM 246 C LEU A 65 -5.819 -12.105 -6.303 1.00 0.00 C ATOM 247 O LEU A 65 -5.548 -13.086 -6.970 1.00 0.00 O ATOM 248 CB LEU A 65 -6.133 -11.343 -3.919 1.00 0.00 C ATOM 249 CG LEU A 65 -5.892 -12.025 -2.562 1.00 0.00 C ATOM 250 CD1 LEU A 65 -6.061 -13.540 -2.701 1.00 0.00 C ATOM 251 CD2 LEU A 65 -4.475 -11.713 -2.067 1.00 0.00 C ATOM 0 H LEU A 65 -4.245 -9.963 -4.455 1.00 0.00 H new ATOM 0 HA LEU A 65 -4.664 -12.791 -4.663 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -6.043 -10.262 -3.811 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -7.148 -11.546 -4.260 1.00 0.00 H new ATOM 0 HG LEU A 65 -6.618 -11.646 -1.843 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -5.889 -14.015 -1.735 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -7.072 -13.764 -3.040 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -5.342 -13.921 -3.427 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -4.310 -12.199 -1.105 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -3.748 -12.083 -2.790 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -4.358 -10.635 -1.954 1.00 0.00 H new ATOM 263 N GLN A 66 -6.716 -11.237 -6.699 1.00 0.00 N ATOM 264 CA GLN A 66 -7.437 -11.433 -7.992 1.00 0.00 C ATOM 265 C GLN A 66 -6.677 -10.757 -9.140 1.00 0.00 C ATOM 266 O GLN A 66 -6.011 -11.410 -9.920 1.00 0.00 O ATOM 267 CB GLN A 66 -8.805 -10.780 -7.787 1.00 0.00 C ATOM 268 CG GLN A 66 -9.810 -11.835 -7.320 1.00 0.00 C ATOM 269 CD GLN A 66 -11.197 -11.501 -7.873 1.00 0.00 C ATOM 270 OE1 GLN A 66 -11.316 -10.888 -8.915 1.00 0.00 O ATOM 271 NE2 GLN A 66 -12.257 -11.879 -7.214 1.00 0.00 N ATOM 0 H GLN A 66 -6.980 -10.399 -6.181 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.526 -12.487 -8.257 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -8.731 -9.981 -7.049 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -9.145 -10.325 -8.717 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -9.500 -12.823 -7.660 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -9.839 -11.867 -6.231 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -12.157 -12.394 -6.339 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -13.186 -11.660 -7.574 1.00 0.00 H new ATOM 280 N SER A 67 -6.775 -9.454 -9.249 1.00 0.00 N ATOM 281 CA SER A 67 -6.063 -8.734 -10.348 1.00 0.00 C ATOM 282 C SER A 67 -4.609 -8.467 -9.949 1.00 0.00 C ATOM 283 O SER A 67 -4.081 -9.091 -9.048 1.00 0.00 O ATOM 284 CB SER A 67 -6.821 -7.418 -10.516 1.00 0.00 C ATOM 285 OG SER A 67 -6.591 -6.595 -9.380 1.00 0.00 O ATOM 0 H SER A 67 -7.318 -8.859 -8.623 1.00 0.00 H new ATOM 0 HA SER A 67 -6.039 -9.312 -11.272 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.491 -6.908 -11.421 1.00 0.00 H new ATOM 0 HB3 SER A 67 -7.888 -7.611 -10.629 1.00 0.00 H new ATOM 0 HG SER A 67 -7.075 -5.749 -9.486 1.00 0.00 H new ATOM 291 N TYR A 68 -3.962 -7.545 -10.616 1.00 0.00 N ATOM 292 CA TYR A 68 -2.541 -7.231 -10.281 1.00 0.00 C ATOM 293 C TYR A 68 -2.436 -5.820 -9.699 1.00 0.00 C ATOM 294 O TYR A 68 -3.432 -5.179 -9.423 1.00 0.00 O ATOM 295 CB TYR A 68 -1.777 -7.340 -11.607 1.00 0.00 C ATOM 296 CG TYR A 68 -2.330 -6.356 -12.614 1.00 0.00 C ATOM 297 CD1 TYR A 68 -1.882 -5.030 -12.615 1.00 0.00 C ATOM 298 CD2 TYR A 68 -3.288 -6.771 -13.546 1.00 0.00 C ATOM 299 CE1 TYR A 68 -2.392 -4.118 -13.547 1.00 0.00 C ATOM 300 CE2 TYR A 68 -3.799 -5.860 -14.478 1.00 0.00 C ATOM 301 CZ TYR A 68 -3.350 -4.534 -14.480 1.00 0.00 C ATOM 302 OH TYR A 68 -3.854 -3.637 -15.399 1.00 0.00 O ATOM 0 H TYR A 68 -4.358 -6.996 -11.379 1.00 0.00 H new ATOM 0 HA TYR A 68 -2.134 -7.909 -9.531 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.718 -7.144 -11.441 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -1.857 -8.354 -11.998 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -1.142 -4.710 -11.896 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -3.633 -7.794 -13.546 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -2.047 -3.095 -13.546 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -4.540 -6.180 -15.196 1.00 0.00 H new ATOM 0 HH TYR A 68 -4.508 -4.089 -15.973 1.00 0.00 H new ATOM 312 N ILE A 69 -1.235 -5.338 -9.507 1.00 0.00 N ATOM 313 CA ILE A 69 -1.058 -3.972 -8.937 1.00 0.00 C ATOM 314 C ILE A 69 0.238 -3.341 -9.460 1.00 0.00 C ATOM 315 O ILE A 69 1.270 -3.984 -9.518 1.00 0.00 O ATOM 316 CB ILE A 69 -1.006 -4.197 -7.421 1.00 0.00 C ATOM 317 CG1 ILE A 69 -0.927 -2.849 -6.702 1.00 0.00 C ATOM 318 CG2 ILE A 69 0.212 -5.049 -7.051 1.00 0.00 C ATOM 319 CD1 ILE A 69 -1.737 -2.919 -5.406 1.00 0.00 C ATOM 0 H ILE A 69 -0.369 -5.833 -9.721 1.00 0.00 H new ATOM 0 HA ILE A 69 -1.858 -3.286 -9.216 1.00 0.00 H new ATOM 0 HB ILE A 69 -1.910 -4.722 -7.113 1.00 0.00 H new ATOM 0 HG12 ILE A 69 0.112 -2.601 -6.482 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -1.314 -2.058 -7.344 1.00 0.00 H new ATOM 0 HG21 ILE A 69 0.236 -5.200 -5.972 1.00 0.00 H new ATOM 0 HG22 ILE A 69 0.146 -6.015 -7.552 1.00 0.00 H new ATOM 0 HG23 ILE A 69 1.122 -4.539 -7.366 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -1.683 -1.960 -4.891 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -2.777 -3.148 -5.639 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -1.329 -3.699 -4.764 1.00 0.00 H new ATOM 331 N CYS A 70 0.187 -2.092 -9.846 1.00 0.00 N ATOM 332 CA CYS A 70 1.410 -1.417 -10.375 1.00 0.00 C ATOM 333 C CYS A 70 1.784 -0.216 -9.501 1.00 0.00 C ATOM 334 O CYS A 70 1.016 0.714 -9.348 1.00 0.00 O ATOM 335 CB CYS A 70 1.030 -0.957 -11.781 1.00 0.00 C ATOM 336 SG CYS A 70 0.969 -2.388 -12.887 1.00 0.00 S ATOM 0 H CYS A 70 -0.650 -1.510 -9.818 1.00 0.00 H new ATOM 0 HA CYS A 70 2.274 -2.082 -10.379 1.00 0.00 H new ATOM 0 HB2 CYS A 70 0.062 -0.457 -11.762 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.757 -0.232 -12.147 1.00 0.00 H new ATOM 341 N PHE A 71 2.964 -0.234 -8.935 1.00 0.00 N ATOM 342 CA PHE A 71 3.406 0.904 -8.075 1.00 0.00 C ATOM 343 C PHE A 71 4.251 1.878 -8.900 1.00 0.00 C ATOM 344 O PHE A 71 5.359 1.567 -9.295 1.00 0.00 O ATOM 345 CB PHE A 71 4.252 0.267 -6.970 1.00 0.00 C ATOM 346 CG PHE A 71 3.402 -0.688 -6.165 1.00 0.00 C ATOM 347 CD1 PHE A 71 2.665 -0.219 -5.070 1.00 0.00 C ATOM 348 CD2 PHE A 71 3.352 -2.043 -6.513 1.00 0.00 C ATOM 349 CE1 PHE A 71 1.880 -1.105 -4.324 1.00 0.00 C ATOM 350 CE2 PHE A 71 2.566 -2.929 -5.767 1.00 0.00 C ATOM 351 CZ PHE A 71 1.830 -2.461 -4.672 1.00 0.00 C ATOM 0 H PHE A 71 3.642 -0.990 -9.032 1.00 0.00 H new ATOM 0 HA PHE A 71 2.566 1.467 -7.667 1.00 0.00 H new ATOM 0 HB2 PHE A 71 5.098 -0.264 -7.407 1.00 0.00 H new ATOM 0 HB3 PHE A 71 4.662 1.041 -6.320 1.00 0.00 H new ATOM 0 HD1 PHE A 71 2.703 0.826 -4.802 1.00 0.00 H new ATOM 0 HD2 PHE A 71 3.920 -2.405 -7.357 1.00 0.00 H new ATOM 0 HE1 PHE A 71 1.312 -0.743 -3.479 1.00 0.00 H new ATOM 0 HE2 PHE A 71 2.527 -3.974 -6.036 1.00 0.00 H new ATOM 0 HZ PHE A 71 1.224 -3.145 -4.096 1.00 0.00 H new ATOM 361 N CYS A 72 3.732 3.049 -9.172 1.00 0.00 N ATOM 362 CA CYS A 72 4.500 4.043 -9.979 1.00 0.00 C ATOM 363 C CYS A 72 4.817 5.284 -9.140 1.00 0.00 C ATOM 364 O CYS A 72 4.565 5.323 -7.952 1.00 0.00 O ATOM 365 CB CYS A 72 3.576 4.404 -11.142 1.00 0.00 C ATOM 366 SG CYS A 72 3.669 3.111 -12.406 1.00 0.00 S ATOM 0 H CYS A 72 2.809 3.359 -8.869 1.00 0.00 H new ATOM 0 HA CYS A 72 5.455 3.644 -10.322 1.00 0.00 H new ATOM 0 HB2 CYS A 72 2.551 4.509 -10.788 1.00 0.00 H new ATOM 0 HB3 CYS A 72 3.866 5.365 -11.567 1.00 0.00 H new ATOM 371 N LEU A 73 5.373 6.295 -9.758 1.00 0.00 N ATOM 372 CA LEU A 73 5.718 7.540 -9.012 1.00 0.00 C ATOM 373 C LEU A 73 4.509 8.489 -8.972 1.00 0.00 C ATOM 374 O LEU A 73 3.573 8.322 -9.730 1.00 0.00 O ATOM 375 CB LEU A 73 6.867 8.165 -9.805 1.00 0.00 C ATOM 376 CG LEU A 73 8.149 7.365 -9.565 1.00 0.00 C ATOM 377 CD1 LEU A 73 8.996 7.362 -10.838 1.00 0.00 C ATOM 378 CD2 LEU A 73 8.945 8.007 -8.427 1.00 0.00 C ATOM 0 H LEU A 73 5.603 6.310 -10.752 1.00 0.00 H new ATOM 0 HA LEU A 73 5.996 7.341 -7.977 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.626 8.175 -10.868 1.00 0.00 H new ATOM 0 HB3 LEU A 73 7.011 9.202 -9.501 1.00 0.00 H new ATOM 0 HG LEU A 73 7.891 6.340 -9.297 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.909 6.792 -10.666 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.430 6.905 -11.650 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.253 8.387 -11.106 1.00 0.00 H new ATOM 0 HD21 LEU A 73 9.858 7.438 -8.255 1.00 0.00 H new ATOM 0 HD22 LEU A 73 9.201 9.032 -8.695 1.00 0.00 H new ATOM 0 HD23 LEU A 73 8.343 8.010 -7.518 1.00 0.00 H new ATOM 390 N PRO A 74 4.561 9.465 -8.088 1.00 0.00 N ATOM 391 CA PRO A 74 3.439 10.432 -7.974 1.00 0.00 C ATOM 392 C PRO A 74 3.339 11.307 -9.230 1.00 0.00 C ATOM 393 O PRO A 74 2.332 11.950 -9.462 1.00 0.00 O ATOM 394 CB PRO A 74 3.804 11.266 -6.746 1.00 0.00 C ATOM 395 CG PRO A 74 5.287 11.144 -6.632 1.00 0.00 C ATOM 396 CD PRO A 74 5.640 9.769 -7.133 1.00 0.00 C ATOM 0 HA PRO A 74 2.468 9.946 -7.878 1.00 0.00 H new ATOM 0 HB2 PRO A 74 3.501 12.306 -6.869 1.00 0.00 H new ATOM 0 HB3 PRO A 74 3.306 10.892 -5.851 1.00 0.00 H new ATOM 0 HG2 PRO A 74 5.786 11.912 -7.222 1.00 0.00 H new ATOM 0 HG3 PRO A 74 5.609 11.276 -5.599 1.00 0.00 H new ATOM 0 HD2 PRO A 74 6.618 9.756 -7.614 1.00 0.00 H new ATOM 0 HD3 PRO A 74 5.674 9.042 -6.321 1.00 0.00 H new ATOM 404 N ALA A 75 4.368 11.334 -10.044 1.00 0.00 N ATOM 405 CA ALA A 75 4.322 12.163 -11.284 1.00 0.00 C ATOM 406 C ALA A 75 3.756 11.350 -12.460 1.00 0.00 C ATOM 407 O ALA A 75 3.850 11.763 -13.601 1.00 0.00 O ATOM 408 CB ALA A 75 5.776 12.551 -11.554 1.00 0.00 C ATOM 0 H ALA A 75 5.236 10.817 -9.901 1.00 0.00 H new ATOM 0 HA ALA A 75 3.678 13.035 -11.168 1.00 0.00 H new ATOM 0 HB1 ALA A 75 5.828 13.164 -12.454 1.00 0.00 H new ATOM 0 HB2 ALA A 75 6.165 13.116 -10.707 1.00 0.00 H new ATOM 0 HB3 ALA A 75 6.373 11.650 -11.694 1.00 0.00 H new ATOM 414 N PHE A 76 3.169 10.204 -12.196 1.00 0.00 N ATOM 415 CA PHE A 76 2.601 9.379 -13.304 1.00 0.00 C ATOM 416 C PHE A 76 1.122 9.081 -13.036 1.00 0.00 C ATOM 417 O PHE A 76 0.701 8.962 -11.901 1.00 0.00 O ATOM 418 CB PHE A 76 3.417 8.087 -13.298 1.00 0.00 C ATOM 419 CG PHE A 76 4.728 8.318 -14.008 1.00 0.00 C ATOM 420 CD1 PHE A 76 5.802 8.900 -13.325 1.00 0.00 C ATOM 421 CD2 PHE A 76 4.871 7.948 -15.351 1.00 0.00 C ATOM 422 CE1 PHE A 76 7.018 9.114 -13.984 1.00 0.00 C ATOM 423 CE2 PHE A 76 6.087 8.161 -16.010 1.00 0.00 C ATOM 424 CZ PHE A 76 7.161 8.744 -15.327 1.00 0.00 C ATOM 0 H PHE A 76 3.061 9.808 -11.262 1.00 0.00 H new ATOM 0 HA PHE A 76 2.654 9.889 -14.266 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.598 7.763 -12.273 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.860 7.290 -13.790 1.00 0.00 H new ATOM 0 HD1 PHE A 76 5.692 9.184 -12.289 1.00 0.00 H new ATOM 0 HD2 PHE A 76 4.043 7.498 -15.878 1.00 0.00 H new ATOM 0 HE1 PHE A 76 7.846 9.564 -13.457 1.00 0.00 H new ATOM 0 HE2 PHE A 76 6.197 7.876 -17.046 1.00 0.00 H new ATOM 0 HZ PHE A 76 8.099 8.908 -15.836 1.00 0.00 H new ATOM 434 N GLU A 77 0.336 8.961 -14.076 1.00 0.00 N ATOM 435 CA GLU A 77 -1.118 8.671 -13.894 1.00 0.00 C ATOM 436 C GLU A 77 -1.597 7.682 -14.960 1.00 0.00 C ATOM 437 O GLU A 77 -0.872 7.346 -15.878 1.00 0.00 O ATOM 438 CB GLU A 77 -1.815 10.021 -14.063 1.00 0.00 C ATOM 439 CG GLU A 77 -2.979 10.123 -13.076 1.00 0.00 C ATOM 440 CD GLU A 77 -3.753 11.418 -13.330 1.00 0.00 C ATOM 441 OE1 GLU A 77 -4.219 11.598 -14.444 1.00 0.00 O ATOM 442 OE2 GLU A 77 -3.868 12.207 -12.408 1.00 0.00 O ATOM 0 H GLU A 77 0.640 9.052 -15.045 1.00 0.00 H new ATOM 0 HA GLU A 77 -1.332 8.221 -12.925 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.107 10.832 -13.891 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.180 10.128 -15.084 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -3.640 9.264 -13.188 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -2.604 10.106 -12.053 1.00 0.00 H new ATOM 449 N GLY A 78 -2.814 7.216 -14.842 1.00 0.00 N ATOM 450 CA GLY A 78 -3.352 6.247 -15.843 1.00 0.00 C ATOM 451 C GLY A 78 -3.601 4.898 -15.166 1.00 0.00 C ATOM 452 O GLY A 78 -3.228 4.688 -14.027 1.00 0.00 O ATOM 0 H GLY A 78 -3.460 7.466 -14.093 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.279 6.628 -16.271 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -2.647 6.128 -16.665 1.00 0.00 H new ATOM 456 N ARG A 79 -4.232 3.985 -15.860 1.00 0.00 N ATOM 457 CA ARG A 79 -4.511 2.644 -15.265 1.00 0.00 C ATOM 458 C ARG A 79 -3.287 1.736 -15.408 1.00 0.00 C ATOM 459 O ARG A 79 -3.063 0.852 -14.602 1.00 0.00 O ATOM 460 CB ARG A 79 -5.687 2.090 -16.070 1.00 0.00 C ATOM 461 CG ARG A 79 -6.603 1.284 -15.147 1.00 0.00 C ATOM 462 CD ARG A 79 -7.759 0.696 -15.960 1.00 0.00 C ATOM 463 NE ARG A 79 -8.882 0.551 -14.985 1.00 0.00 N ATOM 464 CZ ARG A 79 -9.801 -0.382 -15.132 1.00 0.00 C ATOM 465 NH1 ARG A 79 -9.897 -1.079 -16.240 1.00 0.00 N ATOM 466 NH2 ARG A 79 -10.639 -0.611 -14.159 1.00 0.00 N ATOM 0 H ARG A 79 -4.567 4.111 -16.815 1.00 0.00 H new ATOM 0 HA ARG A 79 -4.738 2.704 -14.201 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.244 2.907 -16.530 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.322 1.458 -16.880 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -6.040 0.485 -14.666 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -6.991 1.923 -14.354 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -8.035 1.352 -16.785 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -7.487 -0.266 -16.395 1.00 0.00 H new ATOM 0 HE ARG A 79 -8.938 1.187 -14.190 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -9.252 -0.904 -17.010 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -10.617 -1.796 -16.331 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -10.579 -0.070 -13.296 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -11.355 -1.331 -14.261 1.00 0.00 H new ATOM 480 N ASN A 80 -2.495 1.950 -16.428 1.00 0.00 N ATOM 481 CA ASN A 80 -1.282 1.104 -16.635 1.00 0.00 C ATOM 482 C ASN A 80 -0.021 1.973 -16.602 1.00 0.00 C ATOM 483 O ASN A 80 0.973 1.662 -17.231 1.00 0.00 O ATOM 484 CB ASN A 80 -1.466 0.477 -18.016 1.00 0.00 C ATOM 485 CG ASN A 80 -2.497 -0.652 -17.932 1.00 0.00 C ATOM 486 OD1 ASN A 80 -3.441 -0.685 -18.696 1.00 0.00 O ATOM 487 ND2 ASN A 80 -2.354 -1.585 -17.031 1.00 0.00 N ATOM 0 H ASN A 80 -2.638 2.677 -17.129 1.00 0.00 H new ATOM 0 HA ASN A 80 -1.168 0.348 -15.858 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -1.796 1.233 -18.729 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.515 0.089 -18.380 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -3.035 -2.342 -16.968 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -1.561 -1.557 -16.390 1.00 0.00 H new ATOM 494 N CYS A 81 -0.057 3.062 -15.871 1.00 0.00 N ATOM 495 CA CYS A 81 1.135 3.971 -15.784 1.00 0.00 C ATOM 496 C CYS A 81 1.616 4.372 -17.184 1.00 0.00 C ATOM 497 O CYS A 81 2.772 4.203 -17.526 1.00 0.00 O ATOM 498 CB CYS A 81 2.211 3.163 -15.054 1.00 0.00 C ATOM 499 SG CYS A 81 1.849 3.141 -13.281 1.00 0.00 S ATOM 0 H CYS A 81 -0.865 3.364 -15.327 1.00 0.00 H new ATOM 0 HA CYS A 81 0.899 4.897 -15.259 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.243 2.145 -15.442 1.00 0.00 H new ATOM 0 HB3 CYS A 81 3.193 3.602 -15.230 1.00 0.00 H new ATOM 504 N GLU A 82 0.733 4.901 -17.993 1.00 0.00 N ATOM 505 CA GLU A 82 1.127 5.318 -19.374 1.00 0.00 C ATOM 506 C GLU A 82 1.181 6.849 -19.485 1.00 0.00 C ATOM 507 O GLU A 82 1.800 7.386 -20.386 1.00 0.00 O ATOM 508 CB GLU A 82 0.044 4.745 -20.295 1.00 0.00 C ATOM 509 CG GLU A 82 -1.336 5.285 -19.891 1.00 0.00 C ATOM 510 CD GLU A 82 -2.094 4.222 -19.091 1.00 0.00 C ATOM 511 OE1 GLU A 82 -1.765 4.037 -17.931 1.00 0.00 O ATOM 512 OE2 GLU A 82 -2.990 3.614 -19.653 1.00 0.00 O ATOM 0 H GLU A 82 -0.246 5.063 -17.756 1.00 0.00 H new ATOM 0 HA GLU A 82 2.119 4.953 -19.640 1.00 0.00 H new ATOM 0 HB2 GLU A 82 0.258 5.012 -21.330 1.00 0.00 H new ATOM 0 HB3 GLU A 82 0.047 3.656 -20.239 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -1.222 6.190 -19.294 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -1.904 5.559 -20.780 1.00 0.00 H new ATOM 519 N THR A 83 0.540 7.553 -18.582 1.00 0.00 N ATOM 520 CA THR A 83 0.556 9.045 -18.642 1.00 0.00 C ATOM 521 C THR A 83 1.650 9.601 -17.726 1.00 0.00 C ATOM 522 O THR A 83 1.917 9.063 -16.668 1.00 0.00 O ATOM 523 CB THR A 83 -0.826 9.476 -18.147 1.00 0.00 C ATOM 524 OG1 THR A 83 -1.827 8.797 -18.894 1.00 0.00 O ATOM 525 CG2 THR A 83 -0.988 10.986 -18.328 1.00 0.00 C ATOM 0 H THR A 83 0.007 7.157 -17.807 1.00 0.00 H new ATOM 0 HA THR A 83 0.764 9.415 -19.646 1.00 0.00 H new ATOM 0 HB THR A 83 -0.928 9.227 -17.091 1.00 0.00 H new ATOM 0 HG1 THR A 83 -2.713 9.070 -18.577 1.00 0.00 H new ATOM 0 HG21 THR A 83 -1.973 11.291 -17.975 1.00 0.00 H new ATOM 0 HG22 THR A 83 -0.220 11.506 -17.755 1.00 0.00 H new ATOM 0 HG23 THR A 83 -0.887 11.239 -19.383 1.00 0.00 H new ATOM 533 N HIS A 84 2.283 10.674 -18.129 1.00 0.00 N ATOM 534 CA HIS A 84 3.362 11.274 -17.290 1.00 0.00 C ATOM 535 C HIS A 84 2.940 12.660 -16.797 1.00 0.00 C ATOM 536 O HIS A 84 3.033 13.638 -17.516 1.00 0.00 O ATOM 537 CB HIS A 84 4.572 11.380 -18.218 1.00 0.00 C ATOM 538 CG HIS A 84 5.817 11.588 -17.400 1.00 0.00 C ATOM 539 ND1 HIS A 84 6.979 10.870 -17.625 1.00 0.00 N ATOM 540 CD2 HIS A 84 6.095 12.432 -16.352 1.00 0.00 C ATOM 541 CE1 HIS A 84 7.896 11.289 -16.734 1.00 0.00 C ATOM 542 NE2 HIS A 84 7.409 12.242 -15.934 1.00 0.00 N ATOM 0 H HIS A 84 2.097 11.161 -19.006 1.00 0.00 H new ATOM 0 HA HIS A 84 3.578 10.675 -16.405 1.00 0.00 H new ATOM 0 HB2 HIS A 84 4.665 10.474 -18.816 1.00 0.00 H new ATOM 0 HB3 HIS A 84 4.439 12.209 -18.913 1.00 0.00 H new ATOM 0 HD2 HIS A 84 5.400 13.136 -15.919 1.00 0.00 H new ATOM 0 HE1 HIS A 84 8.903 10.902 -16.673 1.00 0.00 H new ATOM 0 HE2 HIS A 84 7.895 12.726 -15.179 1.00 0.00 H new ATOM 550 N LYS A 85 2.475 12.749 -15.577 1.00 0.00 N ATOM 551 CA LYS A 85 2.042 14.072 -15.029 1.00 0.00 C ATOM 552 C LYS A 85 3.224 15.044 -15.000 1.00 0.00 C ATOM 553 O LYS A 85 4.003 15.058 -14.066 1.00 0.00 O ATOM 554 CB LYS A 85 1.553 13.782 -13.607 1.00 0.00 C ATOM 555 CG LYS A 85 0.370 12.813 -13.660 1.00 0.00 C ATOM 556 CD LYS A 85 -0.544 13.057 -12.458 1.00 0.00 C ATOM 557 CE LYS A 85 0.186 12.664 -11.172 1.00 0.00 C ATOM 558 NZ LYS A 85 -0.802 12.896 -10.083 1.00 0.00 N ATOM 0 H LYS A 85 2.376 11.962 -14.935 1.00 0.00 H new ATOM 0 HA LYS A 85 1.264 14.532 -15.638 1.00 0.00 H new ATOM 0 HB2 LYS A 85 2.361 13.354 -13.014 1.00 0.00 H new ATOM 0 HB3 LYS A 85 1.255 14.709 -13.118 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -0.186 12.952 -14.587 1.00 0.00 H new ATOM 0 HG3 LYS A 85 0.729 11.784 -13.654 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -0.836 14.106 -12.417 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -1.460 12.475 -12.561 1.00 0.00 H new ATOM 0 HE2 LYS A 85 0.504 11.622 -11.201 1.00 0.00 H new ATOM 0 HE3 LYS A 85 1.082 13.267 -11.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -0.374 12.649 -9.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -1.081 13.898 -10.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -1.642 12.304 -10.244 1.00 0.00 H new ATOM 572 N ASP A 86 3.360 15.854 -16.019 1.00 0.00 N ATOM 573 CA ASP A 86 4.490 16.830 -16.062 1.00 0.00 C ATOM 574 C ASP A 86 4.129 18.092 -15.274 1.00 0.00 C ATOM 575 O ASP A 86 3.612 19.048 -15.822 1.00 0.00 O ATOM 576 CB ASP A 86 4.675 17.157 -17.544 1.00 0.00 C ATOM 577 CG ASP A 86 5.372 15.988 -18.242 1.00 0.00 C ATOM 578 OD1 ASP A 86 6.363 15.514 -17.713 1.00 0.00 O ATOM 579 OD2 ASP A 86 4.902 15.588 -19.295 1.00 0.00 O ATOM 0 H ASP A 86 2.735 15.881 -16.825 1.00 0.00 H new ATOM 0 HA ASP A 86 5.400 16.428 -15.617 1.00 0.00 H new ATOM 0 HB2 ASP A 86 3.708 17.347 -18.009 1.00 0.00 H new ATOM 0 HB3 ASP A 86 5.266 18.066 -17.656 1.00 0.00 H new ATOM 584 N ASP A 87 4.397 18.098 -13.993 1.00 0.00 N ATOM 585 CA ASP A 87 4.072 19.297 -13.160 1.00 0.00 C ATOM 586 C ASP A 87 5.041 20.442 -13.476 1.00 0.00 C ATOM 587 O ASP A 87 4.702 21.604 -13.351 1.00 0.00 O ATOM 588 CB ASP A 87 4.230 18.838 -11.704 1.00 0.00 C ATOM 589 CG ASP A 87 5.657 18.333 -11.464 1.00 0.00 C ATOM 590 OD1 ASP A 87 6.024 17.343 -12.076 1.00 0.00 O ATOM 591 OD2 ASP A 87 6.356 18.944 -10.674 1.00 0.00 O ATOM 0 H ASP A 87 4.827 17.324 -13.487 1.00 0.00 H new ATOM 0 HA ASP A 87 3.067 19.670 -13.356 1.00 0.00 H new ATOM 0 HB2 ASP A 87 4.010 19.664 -11.028 1.00 0.00 H new ATOM 0 HB3 ASP A 87 3.514 18.046 -11.484 1.00 0.00 H new ATOM 596 N GLY A 88 6.241 20.118 -13.886 1.00 0.00 N ATOM 597 CA GLY A 88 7.239 21.179 -14.213 1.00 0.00 C ATOM 598 C GLY A 88 7.745 20.981 -15.643 1.00 0.00 C ATOM 599 O GLY A 88 7.942 19.868 -16.091 1.00 0.00 O ATOM 0 H GLY A 88 6.573 19.161 -14.008 1.00 0.00 H new ATOM 0 HA2 GLY A 88 6.785 22.164 -14.110 1.00 0.00 H new ATOM 0 HA3 GLY A 88 8.073 21.137 -13.512 1.00 0.00 H new ATOM 603 N SER A 89 7.955 22.056 -16.360 1.00 0.00 N ATOM 604 CA SER A 89 8.450 21.942 -17.764 1.00 0.00 C ATOM 605 C SER A 89 9.979 21.864 -17.782 1.00 0.00 C ATOM 606 O SER A 89 10.645 22.407 -16.922 1.00 0.00 O ATOM 607 CB SER A 89 7.970 23.215 -18.459 1.00 0.00 C ATOM 608 OG SER A 89 8.381 24.346 -17.701 1.00 0.00 O ATOM 0 H SER A 89 7.804 23.010 -16.032 1.00 0.00 H new ATOM 0 HA SER A 89 8.081 21.044 -18.259 1.00 0.00 H new ATOM 0 HB2 SER A 89 8.380 23.270 -19.467 1.00 0.00 H new ATOM 0 HB3 SER A 89 6.884 23.203 -18.557 1.00 0.00 H new ATOM 0 HG SER A 89 8.076 25.165 -18.144 1.00 0.00 H new ATOM 614 N ALA A 90 10.535 21.192 -18.758 1.00 0.00 N ATOM 615 CA ALA A 90 12.022 21.073 -18.841 1.00 0.00 C ATOM 616 C ALA A 90 12.514 21.541 -20.214 1.00 0.00 C ATOM 617 O ALA A 90 13.713 21.707 -20.367 1.00 0.00 O ATOM 618 CB ALA A 90 12.311 19.584 -18.646 1.00 0.00 C ATOM 619 OXT ALA A 90 11.682 21.726 -21.088 1.00 0.00 O ATOM 0 H ALA A 90 10.022 20.720 -19.502 1.00 0.00 H new ATOM 0 HA ALA A 90 12.528 21.687 -18.096 1.00 0.00 H new ATOM 0 HB1 ALA A 90 13.386 19.413 -18.694 1.00 0.00 H new ATOM 0 HB2 ALA A 90 11.936 19.265 -17.674 1.00 0.00 H new ATOM 0 HB3 ALA A 90 11.817 19.012 -19.431 1.00 0.00 H new TER 625 ALA A 90 HETATM 626 C1 FUC A 91 8.946 -0.287 -8.486 1.00 0.00 C HETATM 627 C2 FUC A 91 10.352 0.154 -8.903 1.00 0.00 C HETATM 628 C3 FUC A 91 10.242 1.456 -9.700 1.00 0.00 C HETATM 629 C4 FUC A 91 9.578 2.515 -8.818 1.00 0.00 C HETATM 630 C5 FUC A 91 8.189 2.010 -8.408 1.00 0.00 C HETATM 631 C6 FUC A 91 7.451 2.971 -7.496 1.00 0.00 C HETATM 632 O2 FUC A 91 10.961 -0.856 -9.694 1.00 0.00 O HETATM 633 O3 FUC A 91 11.534 1.890 -10.100 1.00 0.00 O HETATM 634 O4 FUC A 91 10.372 2.757 -7.665 1.00 0.00 O HETATM 635 O5 FUC A 91 8.324 0.745 -7.703 1.00 0.00 O HETATM 0 HO4 FUC A 91 10.068 2.183 -6.932 1.00 0.00 H new HETATM 0 HO3 FUC A 91 11.965 2.362 -9.357 1.00 0.00 H new HETATM 0 HO2 FUC A 91 10.273 -1.331 -10.205 1.00 0.00 H new HETATM 0 H63 FUC A 91 8.029 3.123 -6.584 1.00 0.00 H new HETATM 0 H62 FUC A 91 7.318 3.926 -8.005 1.00 0.00 H new HETATM 0 H61 FUC A 91 6.476 2.556 -7.242 1.00 0.00 H new HETATM 0 H5 FUC A 91 7.614 1.905 -9.328 1.00 0.00 H new HETATM 0 H4 FUC A 91 9.482 3.450 -9.370 1.00 0.00 H new HETATM 0 H3 FUC A 91 9.641 1.295 -10.595 1.00 0.00 H new HETATM 0 H2 FUC A 91 10.968 0.317 -8.019 1.00 0.00 H new