USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=12 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 30:sc= 0.157 USER MOD Set 1.2: A 80 ASN : amide:sc= -0.212 K(o=-0.055,f=-0.68) USER MOD Set 2.1: A 57 ASN : amide:sc= -0.643 K(o=-5.8,f=-7.8!) USER MOD Set 2.2: A 84 HIS : no HD1:sc= -5.11! C(o=-5.8!,f=-6.3!) USER MOD Single : A 45 SER OG : rot 27:sc= 0.231 USER MOD Single : A 49 GLN : amide:sc= -2.96 K(o=-3,f=-11!) USER MOD Single : A 52 SER OG : rot 180:sc= 0.325 USER MOD Single : A 53 SER OG : rot -68:sc= 1.19 USER MOD Single : A 56 GLN : amide:sc= -0.148 X(o=-0.15,f=0) USER MOD Single : A 62 LYS NZ :NH3+ -140:sc= 0 (180deg=-0.000769) USER MOD Single : A 64 GLN : amide:sc= 0.0228 X(o=0.023,f=-0.26) USER MOD Single : A 66 GLN : amide:sc= -0.222 X(o=-0.22,f=0) USER MOD Single : A 67 SER OG : rot 180:sc= 0.0305 USER MOD Single : A 83 THR OG1 : rot 180:sc= -0.0843 USER MOD Single : A 85 LYS NZ :NH3+ 142:sc= -0.0349 (180deg=-0.253) USER MOD Single : A 89 SER OG : rot 180:sc= 0.00342 USER MOD Single : A 91 FUC O2 : rot 38:sc= 0.031 USER MOD Single : A 91 FUC O3 : rot 26:sc= 0.00379 USER MOD Single : A 91 FUC O4 : rot 29:sc= 0.0106 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 -0.536 -13.975 -7.056 1.00 0.00 N ATOM 2 CA SER A 45 -0.249 -15.239 -7.794 1.00 0.00 C ATOM 3 C SER A 45 -1.532 -16.060 -7.953 1.00 0.00 C ATOM 4 O SER A 45 -1.816 -16.940 -7.162 1.00 0.00 O ATOM 5 CB SER A 45 0.760 -15.986 -6.924 1.00 0.00 C ATOM 6 OG SER A 45 1.900 -15.163 -6.717 1.00 0.00 O ATOM 0 HA SER A 45 0.137 -15.054 -8.796 1.00 0.00 H new ATOM 0 HB2 SER A 45 0.308 -16.249 -5.967 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.053 -16.919 -7.406 1.00 0.00 H new ATOM 0 HG SER A 45 1.638 -14.220 -6.776 1.00 0.00 H new ATOM 14 N ASP A 46 -2.304 -15.777 -8.971 1.00 0.00 N ATOM 15 CA ASP A 46 -3.572 -16.536 -9.190 1.00 0.00 C ATOM 16 C ASP A 46 -4.105 -16.279 -10.602 1.00 0.00 C ATOM 17 O ASP A 46 -5.271 -15.980 -10.789 1.00 0.00 O ATOM 18 CB ASP A 46 -4.544 -15.994 -8.141 1.00 0.00 C ATOM 19 CG ASP A 46 -5.752 -16.927 -8.035 1.00 0.00 C ATOM 20 OD1 ASP A 46 -5.561 -18.070 -7.653 1.00 0.00 O ATOM 21 OD2 ASP A 46 -6.848 -16.482 -8.335 1.00 0.00 O ATOM 0 H ASP A 46 -2.110 -15.051 -9.661 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.431 -17.613 -9.096 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -4.046 -15.915 -7.175 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -4.869 -14.990 -8.415 1.00 0.00 H new ATOM 26 N GLY A 47 -3.260 -16.394 -11.594 1.00 0.00 N ATOM 27 CA GLY A 47 -3.708 -16.158 -12.999 1.00 0.00 C ATOM 28 C GLY A 47 -2.613 -15.415 -13.767 1.00 0.00 C ATOM 29 O GLY A 47 -1.603 -15.031 -13.208 1.00 0.00 O ATOM 0 H GLY A 47 -2.276 -16.642 -11.491 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -3.928 -17.108 -13.486 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -4.630 -15.576 -13.005 1.00 0.00 H new ATOM 33 N ASP A 48 -2.810 -15.209 -15.045 1.00 0.00 N ATOM 34 CA ASP A 48 -1.785 -14.491 -15.861 1.00 0.00 C ATOM 35 C ASP A 48 -2.221 -13.042 -16.100 1.00 0.00 C ATOM 36 O ASP A 48 -2.774 -12.716 -17.134 1.00 0.00 O ATOM 37 CB ASP A 48 -1.720 -15.257 -17.182 1.00 0.00 C ATOM 38 CG ASP A 48 -0.899 -16.534 -16.991 1.00 0.00 C ATOM 39 OD1 ASP A 48 0.306 -16.472 -17.176 1.00 0.00 O ATOM 40 OD2 ASP A 48 -1.487 -17.551 -16.665 1.00 0.00 O ATOM 0 H ASP A 48 -3.639 -15.508 -15.559 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.815 -14.453 -15.365 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.726 -15.506 -17.520 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -1.269 -14.634 -17.954 1.00 0.00 H new ATOM 45 N GLN A 49 -1.973 -12.176 -15.151 1.00 0.00 N ATOM 46 CA GLN A 49 -2.369 -10.745 -15.313 1.00 0.00 C ATOM 47 C GLN A 49 -1.124 -9.869 -15.477 1.00 0.00 C ATOM 48 O GLN A 49 -1.008 -9.109 -16.420 1.00 0.00 O ATOM 49 CB GLN A 49 -3.109 -10.391 -14.022 1.00 0.00 C ATOM 50 CG GLN A 49 -4.356 -11.270 -13.885 1.00 0.00 C ATOM 51 CD GLN A 49 -4.049 -12.461 -12.975 1.00 0.00 C ATOM 52 OE1 GLN A 49 -2.907 -12.851 -12.827 1.00 0.00 O ATOM 53 NE2 GLN A 49 -5.027 -13.060 -12.352 1.00 0.00 N ATOM 0 H GLN A 49 -1.512 -12.399 -14.269 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.989 -10.584 -16.195 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.453 -10.537 -13.164 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -3.393 -9.339 -14.031 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.180 -10.688 -13.473 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.674 -11.622 -14.866 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -5.986 -12.734 -12.475 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.833 -13.854 -11.742 1.00 0.00 H new ATOM 62 N CYS A 50 -0.191 -9.978 -14.566 1.00 0.00 N ATOM 63 CA CYS A 50 1.057 -9.164 -14.658 1.00 0.00 C ATOM 64 C CYS A 50 2.268 -10.090 -14.783 1.00 0.00 C ATOM 65 O CYS A 50 3.322 -9.832 -14.235 1.00 0.00 O ATOM 66 CB CYS A 50 1.109 -8.371 -13.351 1.00 0.00 C ATOM 67 SG CYS A 50 2.090 -6.868 -13.591 1.00 0.00 S ATOM 0 H CYS A 50 -0.241 -10.599 -13.759 1.00 0.00 H new ATOM 0 HA CYS A 50 1.068 -8.506 -15.527 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.100 -8.111 -13.031 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.547 -8.981 -12.561 1.00 0.00 H new ATOM 72 N ALA A 51 2.113 -11.172 -15.501 1.00 0.00 N ATOM 73 CA ALA A 51 3.244 -12.135 -15.672 1.00 0.00 C ATOM 74 C ALA A 51 4.236 -11.637 -16.732 1.00 0.00 C ATOM 75 O ALA A 51 5.357 -12.105 -16.798 1.00 0.00 O ATOM 76 CB ALA A 51 2.587 -13.439 -16.128 1.00 0.00 C ATOM 0 H ALA A 51 1.250 -11.432 -15.978 1.00 0.00 H new ATOM 0 HA ALA A 51 3.813 -12.257 -14.750 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.353 -14.200 -16.276 1.00 0.00 H new ATOM 0 HB2 ALA A 51 1.882 -13.777 -15.368 1.00 0.00 H new ATOM 0 HB3 ALA A 51 2.057 -13.271 -17.065 1.00 0.00 H new ATOM 82 N SER A 52 3.839 -10.698 -17.560 1.00 0.00 N ATOM 83 CA SER A 52 4.769 -10.184 -18.608 1.00 0.00 C ATOM 84 C SER A 52 5.175 -8.741 -18.296 1.00 0.00 C ATOM 85 O SER A 52 6.262 -8.486 -17.814 1.00 0.00 O ATOM 86 CB SER A 52 3.975 -10.256 -19.913 1.00 0.00 C ATOM 87 OG SER A 52 2.681 -9.705 -19.707 1.00 0.00 O ATOM 0 H SER A 52 2.914 -10.269 -17.553 1.00 0.00 H new ATOM 0 HA SER A 52 5.691 -10.763 -18.663 1.00 0.00 H new ATOM 0 HB2 SER A 52 4.495 -9.708 -20.699 1.00 0.00 H new ATOM 0 HB3 SER A 52 3.893 -11.291 -20.246 1.00 0.00 H new ATOM 0 HG SER A 52 2.170 -9.748 -20.542 1.00 0.00 H new ATOM 93 N SER A 53 4.306 -7.791 -18.562 1.00 0.00 N ATOM 94 CA SER A 53 4.626 -6.354 -18.280 1.00 0.00 C ATOM 95 C SER A 53 3.462 -5.447 -18.729 1.00 0.00 C ATOM 96 O SER A 53 3.600 -4.691 -19.672 1.00 0.00 O ATOM 97 CB SER A 53 5.893 -6.029 -19.088 1.00 0.00 C ATOM 98 OG SER A 53 6.040 -4.618 -19.182 1.00 0.00 O ATOM 0 H SER A 53 3.383 -7.952 -18.965 1.00 0.00 H new ATOM 0 HA SER A 53 4.779 -6.185 -17.214 1.00 0.00 H new ATOM 0 HB2 SER A 53 6.768 -6.466 -18.606 1.00 0.00 H new ATOM 0 HB3 SER A 53 5.825 -6.467 -20.084 1.00 0.00 H new ATOM 0 HG SER A 53 5.326 -4.252 -19.745 1.00 0.00 H new ATOM 104 N PRO A 54 2.345 -5.542 -18.039 1.00 0.00 N ATOM 105 CA PRO A 54 1.174 -4.701 -18.396 1.00 0.00 C ATOM 106 C PRO A 54 1.411 -3.246 -17.976 1.00 0.00 C ATOM 107 O PRO A 54 0.842 -2.330 -18.539 1.00 0.00 O ATOM 108 CB PRO A 54 0.030 -5.312 -17.592 1.00 0.00 C ATOM 109 CG PRO A 54 0.689 -5.986 -16.432 1.00 0.00 C ATOM 110 CD PRO A 54 2.060 -6.416 -16.889 1.00 0.00 C ATOM 0 HA PRO A 54 0.975 -4.683 -19.468 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.670 -4.547 -17.258 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.538 -6.024 -18.192 1.00 0.00 H new ATOM 0 HG2 PRO A 54 0.762 -5.307 -15.582 1.00 0.00 H new ATOM 0 HG3 PRO A 54 0.105 -6.846 -16.104 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.801 -6.291 -16.100 1.00 0.00 H new ATOM 0 HD3 PRO A 54 2.073 -7.468 -17.175 1.00 0.00 H new ATOM 118 N CYS A 55 2.246 -3.030 -16.989 1.00 0.00 N ATOM 119 CA CYS A 55 2.523 -1.633 -16.523 1.00 0.00 C ATOM 120 C CYS A 55 3.113 -0.805 -17.670 1.00 0.00 C ATOM 121 O CYS A 55 3.695 -1.340 -18.596 1.00 0.00 O ATOM 122 CB CYS A 55 3.545 -1.767 -15.386 1.00 0.00 C ATOM 123 SG CYS A 55 2.889 -2.827 -14.064 1.00 0.00 S ATOM 0 H CYS A 55 2.749 -3.761 -16.485 1.00 0.00 H new ATOM 0 HA CYS A 55 1.615 -1.130 -16.189 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.474 -2.188 -15.771 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.784 -0.782 -14.986 1.00 0.00 H new ATOM 128 N GLN A 56 2.967 0.496 -17.612 1.00 0.00 N ATOM 129 CA GLN A 56 3.518 1.365 -18.697 1.00 0.00 C ATOM 130 C GLN A 56 4.475 2.406 -18.109 1.00 0.00 C ATOM 131 O GLN A 56 4.607 2.533 -16.907 1.00 0.00 O ATOM 132 CB GLN A 56 2.295 2.049 -19.314 1.00 0.00 C ATOM 133 CG GLN A 56 2.531 2.277 -20.813 1.00 0.00 C ATOM 134 CD GLN A 56 1.759 1.232 -21.623 1.00 0.00 C ATOM 135 OE1 GLN A 56 1.191 1.542 -22.651 1.00 0.00 O ATOM 136 NE2 GLN A 56 1.714 -0.002 -21.201 1.00 0.00 N ATOM 0 H GLN A 56 2.490 0.993 -16.860 1.00 0.00 H new ATOM 0 HA GLN A 56 4.084 0.796 -19.434 1.00 0.00 H new ATOM 0 HB2 GLN A 56 1.408 1.433 -19.165 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.109 3.001 -18.816 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.208 3.280 -21.093 1.00 0.00 H new ATOM 0 HG3 GLN A 56 3.596 2.211 -21.037 1.00 0.00 H new ATOM 0 HE21 GLN A 56 2.191 -0.264 -20.338 1.00 0.00 H new ATOM 0 HE22 GLN A 56 1.202 -0.705 -21.734 1.00 0.00 H new ATOM 145 N ASN A 57 5.144 3.155 -18.955 1.00 0.00 N ATOM 146 CA ASN A 57 6.103 4.202 -18.467 1.00 0.00 C ATOM 147 C ASN A 57 7.118 3.602 -17.486 1.00 0.00 C ATOM 148 O ASN A 57 7.452 4.202 -16.482 1.00 0.00 O ATOM 149 CB ASN A 57 5.238 5.255 -17.767 1.00 0.00 C ATOM 150 CG ASN A 57 4.570 6.146 -18.816 1.00 0.00 C ATOM 151 OD1 ASN A 57 5.091 6.326 -19.898 1.00 0.00 O ATOM 152 ND2 ASN A 57 3.429 6.716 -18.539 1.00 0.00 N ATOM 0 H ASN A 57 5.067 3.086 -19.970 1.00 0.00 H new ATOM 0 HA ASN A 57 6.679 4.629 -19.288 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.481 4.769 -17.152 1.00 0.00 H new ATOM 0 HB3 ASN A 57 5.851 5.859 -17.099 1.00 0.00 H new ATOM 0 HD21 ASN A 57 2.975 7.312 -19.231 1.00 0.00 H new ATOM 0 HD22 ASN A 57 2.991 6.565 -17.630 1.00 0.00 H new ATOM 159 N GLY A 58 7.610 2.423 -17.775 1.00 0.00 N ATOM 160 CA GLY A 58 8.606 1.777 -16.868 1.00 0.00 C ATOM 161 C GLY A 58 7.974 1.537 -15.495 1.00 0.00 C ATOM 162 O GLY A 58 8.651 1.541 -14.485 1.00 0.00 O ATOM 0 H GLY A 58 7.364 1.879 -18.602 1.00 0.00 H new ATOM 0 HA2 GLY A 58 8.941 0.832 -17.295 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.486 2.412 -16.768 1.00 0.00 H new ATOM 166 N GLY A 59 6.683 1.328 -15.455 1.00 0.00 N ATOM 167 CA GLY A 59 5.999 1.086 -14.151 1.00 0.00 C ATOM 168 C GLY A 59 6.445 -0.263 -13.584 1.00 0.00 C ATOM 169 O GLY A 59 6.825 -1.157 -14.316 1.00 0.00 O ATOM 0 H GLY A 59 6.072 1.315 -16.272 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.238 1.885 -13.449 1.00 0.00 H new ATOM 0 HA3 GLY A 59 4.918 1.095 -14.288 1.00 0.00 H new ATOM 173 N SER A 60 6.398 -0.415 -12.284 1.00 0.00 N ATOM 174 CA SER A 60 6.817 -1.704 -11.660 1.00 0.00 C ATOM 175 C SER A 60 5.611 -2.638 -11.528 1.00 0.00 C ATOM 176 O SER A 60 4.552 -2.237 -11.083 1.00 0.00 O ATOM 177 CB SER A 60 7.359 -1.323 -10.283 1.00 0.00 C ATOM 178 OG SER A 60 8.582 -0.617 -10.440 1.00 0.00 O ATOM 0 H SER A 60 6.086 0.301 -11.628 1.00 0.00 H new ATOM 0 HA SER A 60 7.563 -2.230 -12.255 1.00 0.00 H new ATOM 0 HB2 SER A 60 6.635 -0.705 -9.752 1.00 0.00 H new ATOM 0 HB3 SER A 60 7.517 -2.218 -9.681 1.00 0.00 H new ATOM 183 N CYS A 61 5.766 -3.876 -11.915 1.00 0.00 N ATOM 184 CA CYS A 61 4.635 -4.848 -11.824 1.00 0.00 C ATOM 185 C CYS A 61 4.655 -5.549 -10.457 1.00 0.00 C ATOM 186 O CYS A 61 5.701 -5.868 -9.922 1.00 0.00 O ATOM 187 CB CYS A 61 4.890 -5.830 -12.987 1.00 0.00 C ATOM 188 SG CYS A 61 3.894 -7.344 -12.821 1.00 0.00 S ATOM 0 H CYS A 61 6.633 -4.259 -12.293 1.00 0.00 H new ATOM 0 HA CYS A 61 3.652 -4.384 -11.903 1.00 0.00 H new ATOM 0 HB2 CYS A 61 4.655 -5.342 -13.933 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.948 -6.092 -13.017 1.00 0.00 H new ATOM 193 N LYS A 62 3.496 -5.797 -9.905 1.00 0.00 N ATOM 194 CA LYS A 62 3.413 -6.486 -8.585 1.00 0.00 C ATOM 195 C LYS A 62 2.143 -7.341 -8.534 1.00 0.00 C ATOM 196 O LYS A 62 1.059 -6.873 -8.835 1.00 0.00 O ATOM 197 CB LYS A 62 3.357 -5.361 -7.545 1.00 0.00 C ATOM 198 CG LYS A 62 4.340 -5.658 -6.410 1.00 0.00 C ATOM 199 CD LYS A 62 3.797 -5.084 -5.099 1.00 0.00 C ATOM 200 CE LYS A 62 4.323 -5.909 -3.924 1.00 0.00 C ATOM 201 NZ LYS A 62 5.702 -5.401 -3.685 1.00 0.00 N ATOM 0 H LYS A 62 2.596 -5.549 -10.317 1.00 0.00 H new ATOM 0 HA LYS A 62 4.258 -7.151 -8.404 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.604 -4.408 -8.013 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.346 -5.269 -7.149 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.487 -6.734 -6.315 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.313 -5.222 -6.635 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.102 -4.043 -4.992 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.707 -5.098 -5.108 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.697 -5.782 -3.041 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.330 -6.973 -4.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.333 -6.199 -3.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 6.044 -4.912 -4.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 5.694 -4.737 -2.884 1.00 0.00 H new ATOM 215 N ASP A 63 2.271 -8.589 -8.165 1.00 0.00 N ATOM 216 CA ASP A 63 1.074 -9.484 -8.100 1.00 0.00 C ATOM 217 C ASP A 63 0.195 -9.111 -6.904 1.00 0.00 C ATOM 218 O ASP A 63 0.682 -8.696 -5.869 1.00 0.00 O ATOM 219 CB ASP A 63 1.636 -10.896 -7.932 1.00 0.00 C ATOM 220 CG ASP A 63 0.742 -11.894 -8.671 1.00 0.00 C ATOM 221 OD1 ASP A 63 -0.465 -11.813 -8.505 1.00 0.00 O ATOM 222 OD2 ASP A 63 1.278 -12.721 -9.389 1.00 0.00 O ATOM 0 H ASP A 63 3.154 -9.029 -7.905 1.00 0.00 H new ATOM 0 HA ASP A 63 0.451 -9.398 -8.990 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.652 -10.943 -8.323 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.690 -11.154 -6.874 1.00 0.00 H new ATOM 227 N GLN A 64 -1.098 -9.261 -7.041 1.00 0.00 N ATOM 228 CA GLN A 64 -2.023 -8.921 -5.919 1.00 0.00 C ATOM 229 C GLN A 64 -3.214 -9.883 -5.912 1.00 0.00 C ATOM 230 O GLN A 64 -3.218 -10.882 -6.607 1.00 0.00 O ATOM 231 CB GLN A 64 -2.487 -7.493 -6.206 1.00 0.00 C ATOM 232 CG GLN A 64 -1.405 -6.505 -5.763 1.00 0.00 C ATOM 233 CD GLN A 64 -1.265 -6.549 -4.240 1.00 0.00 C ATOM 234 OE1 GLN A 64 -2.177 -6.186 -3.524 1.00 0.00 O ATOM 235 NE2 GLN A 64 -0.153 -6.982 -3.712 1.00 0.00 N ATOM 0 H GLN A 64 -1.554 -9.606 -7.886 1.00 0.00 H new ATOM 0 HA GLN A 64 -1.541 -9.002 -4.945 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -2.691 -7.373 -7.270 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -3.419 -7.289 -5.678 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -0.454 -6.756 -6.233 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -1.664 -5.497 -6.086 1.00 0.00 H new ATOM 0 HE21 GLN A 64 0.612 -7.287 -4.313 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -0.049 -7.016 -2.698 1.00 0.00 H new ATOM 244 N LEU A 65 -4.223 -9.588 -5.133 1.00 0.00 N ATOM 245 CA LEU A 65 -5.420 -10.484 -5.078 1.00 0.00 C ATOM 246 C LEU A 65 -6.082 -10.564 -6.457 1.00 0.00 C ATOM 247 O LEU A 65 -6.583 -9.583 -6.969 1.00 0.00 O ATOM 248 CB LEU A 65 -6.370 -9.830 -4.063 1.00 0.00 C ATOM 249 CG LEU A 65 -7.063 -10.902 -3.207 1.00 0.00 C ATOM 250 CD1 LEU A 65 -7.866 -11.851 -4.101 1.00 0.00 C ATOM 251 CD2 LEU A 65 -6.014 -11.700 -2.425 1.00 0.00 C ATOM 0 H LEU A 65 -4.271 -8.765 -4.532 1.00 0.00 H new ATOM 0 HA LEU A 65 -5.158 -11.502 -4.789 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -5.812 -9.148 -3.421 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -7.118 -9.235 -4.587 1.00 0.00 H new ATOM 0 HG LEU A 65 -7.740 -10.411 -2.508 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -8.353 -12.607 -3.485 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -8.622 -11.285 -4.646 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -7.196 -12.338 -4.810 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -6.511 -12.459 -1.820 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -5.330 -12.183 -3.123 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -5.454 -11.027 -1.776 1.00 0.00 H new ATOM 263 N GLN A 66 -6.088 -11.731 -7.054 1.00 0.00 N ATOM 264 CA GLN A 66 -6.711 -11.910 -8.408 1.00 0.00 C ATOM 265 C GLN A 66 -6.081 -10.946 -9.430 1.00 0.00 C ATOM 266 O GLN A 66 -5.156 -11.309 -10.133 1.00 0.00 O ATOM 267 CB GLN A 66 -8.209 -11.628 -8.220 1.00 0.00 C ATOM 268 CG GLN A 66 -8.923 -12.918 -7.810 1.00 0.00 C ATOM 269 CD GLN A 66 -10.139 -12.577 -6.946 1.00 0.00 C ATOM 270 OE1 GLN A 66 -11.016 -11.852 -7.371 1.00 0.00 O ATOM 271 NE2 GLN A 66 -10.227 -13.073 -5.742 1.00 0.00 N ATOM 0 H GLN A 66 -5.683 -12.579 -6.657 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.548 -12.915 -8.798 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -8.353 -10.862 -7.458 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -8.636 -11.241 -9.145 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -9.237 -13.470 -8.696 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -8.241 -13.564 -7.257 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -9.490 -13.682 -5.386 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -11.033 -12.852 -5.157 1.00 0.00 H new ATOM 280 N SER A 67 -6.568 -9.730 -9.523 1.00 0.00 N ATOM 281 CA SER A 67 -5.986 -8.759 -10.502 1.00 0.00 C ATOM 282 C SER A 67 -4.519 -8.481 -10.163 1.00 0.00 C ATOM 283 O SER A 67 -3.865 -9.272 -9.507 1.00 0.00 O ATOM 284 CB SER A 67 -6.823 -7.487 -10.355 1.00 0.00 C ATOM 285 OG SER A 67 -8.201 -7.833 -10.317 1.00 0.00 O ATOM 0 H SER A 67 -7.342 -9.370 -8.964 1.00 0.00 H new ATOM 0 HA SER A 67 -6.009 -9.142 -11.522 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.544 -6.958 -9.444 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.629 -6.812 -11.188 1.00 0.00 H new ATOM 0 HG SER A 67 -8.740 -7.020 -10.221 1.00 0.00 H new ATOM 291 N TYR A 68 -3.998 -7.363 -10.604 1.00 0.00 N ATOM 292 CA TYR A 68 -2.574 -7.025 -10.310 1.00 0.00 C ATOM 293 C TYR A 68 -2.440 -5.529 -10.016 1.00 0.00 C ATOM 294 O TYR A 68 -3.423 -4.817 -9.929 1.00 0.00 O ATOM 295 CB TYR A 68 -1.798 -7.412 -11.577 1.00 0.00 C ATOM 296 CG TYR A 68 -2.298 -6.614 -12.762 1.00 0.00 C ATOM 297 CD1 TYR A 68 -3.507 -6.958 -13.379 1.00 0.00 C ATOM 298 CD2 TYR A 68 -1.551 -5.532 -13.241 1.00 0.00 C ATOM 299 CE1 TYR A 68 -3.967 -6.220 -14.474 1.00 0.00 C ATOM 300 CE2 TYR A 68 -2.011 -4.794 -14.337 1.00 0.00 C ATOM 301 CZ TYR A 68 -3.220 -5.137 -14.954 1.00 0.00 C ATOM 302 OH TYR A 68 -3.675 -4.410 -16.035 1.00 0.00 O ATOM 0 H TYR A 68 -4.501 -6.668 -11.157 1.00 0.00 H new ATOM 0 HA TYR A 68 -2.193 -7.551 -9.435 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.733 -7.230 -11.430 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -1.915 -8.478 -11.772 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -4.084 -7.793 -13.009 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -0.619 -5.266 -12.764 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -4.899 -6.485 -14.950 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -1.433 -3.960 -14.707 1.00 0.00 H new ATOM 0 HH TYR A 68 -4.655 -4.426 -16.051 1.00 0.00 H new ATOM 312 N ILE A 69 -1.231 -5.051 -9.858 1.00 0.00 N ATOM 313 CA ILE A 69 -1.036 -3.603 -9.563 1.00 0.00 C ATOM 314 C ILE A 69 0.304 -3.112 -10.124 1.00 0.00 C ATOM 315 O ILE A 69 1.299 -3.813 -10.090 1.00 0.00 O ATOM 316 CB ILE A 69 -1.073 -3.519 -8.034 1.00 0.00 C ATOM 317 CG1 ILE A 69 -0.960 -2.058 -7.594 1.00 0.00 C ATOM 318 CG2 ILE A 69 0.079 -4.327 -7.429 1.00 0.00 C ATOM 319 CD1 ILE A 69 -1.836 -1.833 -6.359 1.00 0.00 C ATOM 0 H ILE A 69 -0.374 -5.601 -9.921 1.00 0.00 H new ATOM 0 HA ILE A 69 -1.797 -2.972 -10.023 1.00 0.00 H new ATOM 0 HB ILE A 69 -2.018 -3.933 -7.683 1.00 0.00 H new ATOM 0 HG12 ILE A 69 0.078 -1.814 -7.367 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -1.274 -1.397 -8.402 1.00 0.00 H new ATOM 0 HG21 ILE A 69 0.040 -4.258 -6.342 1.00 0.00 H new ATOM 0 HG22 ILE A 69 -0.011 -5.371 -7.730 1.00 0.00 H new ATOM 0 HG23 ILE A 69 1.029 -3.928 -7.784 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -1.758 -0.793 -6.042 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -2.874 -2.062 -6.602 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -1.501 -2.484 -5.552 1.00 0.00 H new ATOM 331 N CYS A 70 0.330 -1.909 -10.641 1.00 0.00 N ATOM 332 CA CYS A 70 1.593 -1.355 -11.210 1.00 0.00 C ATOM 333 C CYS A 70 2.124 -0.230 -10.316 1.00 0.00 C ATOM 334 O CYS A 70 1.481 0.790 -10.145 1.00 0.00 O ATOM 335 CB CYS A 70 1.202 -0.800 -12.581 1.00 0.00 C ATOM 336 SG CYS A 70 1.008 -2.162 -13.757 1.00 0.00 S ATOM 0 H CYS A 70 -0.475 -1.285 -10.693 1.00 0.00 H new ATOM 0 HA CYS A 70 2.377 -2.109 -11.281 1.00 0.00 H new ATOM 0 HB2 CYS A 70 0.272 -0.237 -12.505 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.965 -0.107 -12.935 1.00 0.00 H new ATOM 341 N PHE A 71 3.290 -0.405 -9.749 1.00 0.00 N ATOM 342 CA PHE A 71 3.866 0.656 -8.869 1.00 0.00 C ATOM 343 C PHE A 71 4.709 1.624 -9.703 1.00 0.00 C ATOM 344 O PHE A 71 5.657 1.229 -10.356 1.00 0.00 O ATOM 345 CB PHE A 71 4.741 -0.089 -7.861 1.00 0.00 C ATOM 346 CG PHE A 71 3.872 -0.664 -6.768 1.00 0.00 C ATOM 347 CD1 PHE A 71 3.247 -1.902 -6.949 1.00 0.00 C ATOM 348 CD2 PHE A 71 3.693 0.043 -5.573 1.00 0.00 C ATOM 349 CE1 PHE A 71 2.442 -2.434 -5.935 1.00 0.00 C ATOM 350 CE2 PHE A 71 2.888 -0.489 -4.559 1.00 0.00 C ATOM 351 CZ PHE A 71 2.263 -1.729 -4.739 1.00 0.00 C ATOM 0 H PHE A 71 3.869 -1.238 -9.858 1.00 0.00 H new ATOM 0 HA PHE A 71 3.095 1.246 -8.373 1.00 0.00 H new ATOM 0 HB2 PHE A 71 5.291 -0.887 -8.360 1.00 0.00 H new ATOM 0 HB3 PHE A 71 5.480 0.589 -7.434 1.00 0.00 H new ATOM 0 HD1 PHE A 71 3.385 -2.447 -7.871 1.00 0.00 H new ATOM 0 HD2 PHE A 71 4.176 0.999 -5.434 1.00 0.00 H new ATOM 0 HE1 PHE A 71 1.958 -3.389 -6.076 1.00 0.00 H new ATOM 0 HE2 PHE A 71 2.749 0.057 -3.638 1.00 0.00 H new ATOM 0 HZ PHE A 71 1.644 -2.141 -3.956 1.00 0.00 H new ATOM 361 N CYS A 72 4.364 2.887 -9.694 1.00 0.00 N ATOM 362 CA CYS A 72 5.137 3.885 -10.494 1.00 0.00 C ATOM 363 C CYS A 72 5.517 5.087 -9.630 1.00 0.00 C ATOM 364 O CYS A 72 5.396 5.059 -8.420 1.00 0.00 O ATOM 365 CB CYS A 72 4.189 4.311 -11.615 1.00 0.00 C ATOM 366 SG CYS A 72 3.818 2.886 -12.668 1.00 0.00 S ATOM 0 H CYS A 72 3.580 3.270 -9.167 1.00 0.00 H new ATOM 0 HA CYS A 72 6.068 3.469 -10.879 1.00 0.00 H new ATOM 0 HB2 CYS A 72 3.268 4.714 -11.193 1.00 0.00 H new ATOM 0 HB3 CYS A 72 4.643 5.106 -12.207 1.00 0.00 H new ATOM 371 N LEU A 73 5.977 6.142 -10.250 1.00 0.00 N ATOM 372 CA LEU A 73 6.372 7.360 -9.481 1.00 0.00 C ATOM 373 C LEU A 73 5.128 8.182 -9.113 1.00 0.00 C ATOM 374 O LEU A 73 4.079 8.007 -9.705 1.00 0.00 O ATOM 375 CB LEU A 73 7.277 8.153 -10.429 1.00 0.00 C ATOM 376 CG LEU A 73 8.545 7.345 -10.726 1.00 0.00 C ATOM 377 CD1 LEU A 73 8.374 6.588 -12.044 1.00 0.00 C ATOM 378 CD2 LEU A 73 9.740 8.294 -10.838 1.00 0.00 C ATOM 0 H LEU A 73 6.097 6.213 -11.260 1.00 0.00 H new ATOM 0 HA LEU A 73 6.877 7.112 -8.547 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.747 8.371 -11.356 1.00 0.00 H new ATOM 0 HB3 LEU A 73 7.541 9.111 -9.980 1.00 0.00 H new ATOM 0 HG LEU A 73 8.717 6.634 -9.918 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.277 6.014 -12.254 1.00 0.00 H new ATOM 0 HD12 LEU A 73 7.523 5.911 -11.967 1.00 0.00 H new ATOM 0 HD13 LEU A 73 8.200 7.299 -12.852 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.642 7.720 -11.049 1.00 0.00 H new ATOM 0 HD22 LEU A 73 9.565 9.005 -11.645 1.00 0.00 H new ATOM 0 HD23 LEU A 73 9.865 8.834 -9.899 1.00 0.00 H new ATOM 390 N PRO A 74 5.274 9.064 -8.147 1.00 0.00 N ATOM 391 CA PRO A 74 4.128 9.908 -7.721 1.00 0.00 C ATOM 392 C PRO A 74 3.726 10.880 -8.836 1.00 0.00 C ATOM 393 O PRO A 74 2.639 11.428 -8.824 1.00 0.00 O ATOM 394 CB PRO A 74 4.660 10.653 -6.498 1.00 0.00 C ATOM 395 CG PRO A 74 6.143 10.658 -6.673 1.00 0.00 C ATOM 396 CD PRO A 74 6.490 9.372 -7.374 1.00 0.00 C ATOM 0 HA PRO A 74 3.232 9.329 -7.498 1.00 0.00 H new ATOM 0 HB2 PRO A 74 4.264 11.667 -6.449 1.00 0.00 H new ATOM 0 HB3 PRO A 74 4.372 10.153 -5.573 1.00 0.00 H new ATOM 0 HG2 PRO A 74 6.462 11.519 -7.260 1.00 0.00 H new ATOM 0 HG3 PRO A 74 6.648 10.724 -5.709 1.00 0.00 H new ATOM 0 HD2 PRO A 74 7.359 9.490 -8.022 1.00 0.00 H new ATOM 0 HD3 PRO A 74 6.726 8.579 -6.665 1.00 0.00 H new ATOM 404 N ALA A 75 4.587 11.094 -9.802 1.00 0.00 N ATOM 405 CA ALA A 75 4.248 12.024 -10.919 1.00 0.00 C ATOM 406 C ALA A 75 3.623 11.253 -12.091 1.00 0.00 C ATOM 407 O ALA A 75 3.566 11.748 -13.201 1.00 0.00 O ATOM 408 CB ALA A 75 5.582 12.643 -11.337 1.00 0.00 C ATOM 0 H ALA A 75 5.510 10.663 -9.863 1.00 0.00 H new ATOM 0 HA ALA A 75 3.522 12.779 -10.617 1.00 0.00 H new ATOM 0 HB1 ALA A 75 5.418 13.342 -12.157 1.00 0.00 H new ATOM 0 HB2 ALA A 75 6.018 13.173 -10.490 1.00 0.00 H new ATOM 0 HB3 ALA A 75 6.263 11.856 -11.662 1.00 0.00 H new ATOM 414 N PHE A 76 3.155 10.048 -11.857 1.00 0.00 N ATOM 415 CA PHE A 76 2.535 9.256 -12.961 1.00 0.00 C ATOM 416 C PHE A 76 1.124 8.810 -12.573 1.00 0.00 C ATOM 417 O PHE A 76 0.818 8.630 -11.409 1.00 0.00 O ATOM 418 CB PHE A 76 3.450 8.046 -13.147 1.00 0.00 C ATOM 419 CG PHE A 76 4.645 8.446 -13.972 1.00 0.00 C ATOM 420 CD1 PHE A 76 5.621 9.288 -13.426 1.00 0.00 C ATOM 421 CD2 PHE A 76 4.779 7.977 -15.283 1.00 0.00 C ATOM 422 CE1 PHE A 76 6.730 9.661 -14.190 1.00 0.00 C ATOM 423 CE2 PHE A 76 5.890 8.350 -16.048 1.00 0.00 C ATOM 424 CZ PHE A 76 6.865 9.192 -15.502 1.00 0.00 C ATOM 0 H PHE A 76 3.177 9.582 -10.950 1.00 0.00 H new ATOM 0 HA PHE A 76 2.439 9.838 -13.878 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.774 7.668 -12.177 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.908 7.238 -13.639 1.00 0.00 H new ATOM 0 HD1 PHE A 76 5.517 9.650 -12.414 1.00 0.00 H new ATOM 0 HD2 PHE A 76 4.026 7.328 -15.704 1.00 0.00 H new ATOM 0 HE1 PHE A 76 7.483 10.311 -13.768 1.00 0.00 H new ATOM 0 HE2 PHE A 76 5.995 7.988 -17.060 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.722 9.480 -16.093 1.00 0.00 H new ATOM 434 N GLU A 77 0.265 8.632 -13.543 1.00 0.00 N ATOM 435 CA GLU A 77 -1.132 8.197 -13.248 1.00 0.00 C ATOM 436 C GLU A 77 -1.684 7.373 -14.416 1.00 0.00 C ATOM 437 O GLU A 77 -1.019 7.179 -15.416 1.00 0.00 O ATOM 438 CB GLU A 77 -1.923 9.498 -13.081 1.00 0.00 C ATOM 439 CG GLU A 77 -2.890 9.375 -11.894 1.00 0.00 C ATOM 440 CD GLU A 77 -4.332 9.276 -12.401 1.00 0.00 C ATOM 441 OE1 GLU A 77 -4.526 8.732 -13.476 1.00 0.00 O ATOM 442 OE2 GLU A 77 -5.217 9.746 -11.705 1.00 0.00 O ATOM 0 H GLU A 77 0.473 8.770 -14.532 1.00 0.00 H new ATOM 0 HA GLU A 77 -1.194 7.568 -12.360 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.239 10.331 -12.919 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.479 9.715 -13.993 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -2.642 8.494 -11.303 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -2.785 10.239 -11.238 1.00 0.00 H new ATOM 449 N GLY A 78 -2.895 6.891 -14.292 1.00 0.00 N ATOM 450 CA GLY A 78 -3.498 6.079 -15.390 1.00 0.00 C ATOM 451 C GLY A 78 -3.745 4.654 -14.895 1.00 0.00 C ATOM 452 O GLY A 78 -3.115 4.195 -13.961 1.00 0.00 O ATOM 0 H GLY A 78 -3.492 7.026 -13.476 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.435 6.529 -15.717 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -2.833 6.065 -16.254 1.00 0.00 H new ATOM 456 N ARG A 79 -4.657 3.951 -15.517 1.00 0.00 N ATOM 457 CA ARG A 79 -4.952 2.549 -15.089 1.00 0.00 C ATOM 458 C ARG A 79 -3.702 1.674 -15.235 1.00 0.00 C ATOM 459 O ARG A 79 -3.527 0.704 -14.521 1.00 0.00 O ATOM 460 CB ARG A 79 -6.068 2.060 -16.023 1.00 0.00 C ATOM 461 CG ARG A 79 -5.603 2.129 -17.483 1.00 0.00 C ATOM 462 CD ARG A 79 -6.774 2.545 -18.377 1.00 0.00 C ATOM 463 NE ARG A 79 -6.287 2.356 -19.780 1.00 0.00 N ATOM 464 CZ ARG A 79 -6.973 2.811 -20.810 1.00 0.00 C ATOM 465 NH1 ARG A 79 -7.989 3.626 -20.649 1.00 0.00 N ATOM 466 NH2 ARG A 79 -6.627 2.452 -22.015 1.00 0.00 N ATOM 0 H ARG A 79 -5.211 4.288 -16.304 1.00 0.00 H new ATOM 0 HA ARG A 79 -5.254 2.498 -14.043 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.343 1.036 -15.769 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -6.960 2.672 -15.888 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -4.786 2.844 -17.581 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -5.218 1.159 -17.799 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -7.655 1.934 -18.181 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -7.058 3.582 -18.196 1.00 0.00 H new ATOM 0 HE ARG A 79 -5.407 1.866 -19.942 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -8.263 3.921 -19.712 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -8.505 3.965 -21.461 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -5.834 1.826 -22.153 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -7.150 2.797 -22.820 1.00 0.00 H new ATOM 480 N ASN A 80 -2.834 2.014 -16.154 1.00 0.00 N ATOM 481 CA ASN A 80 -1.591 1.208 -16.354 1.00 0.00 C ATOM 482 C ASN A 80 -0.367 2.126 -16.401 1.00 0.00 C ATOM 483 O ASN A 80 0.553 1.908 -17.164 1.00 0.00 O ATOM 484 CB ASN A 80 -1.786 0.506 -17.698 1.00 0.00 C ATOM 485 CG ASN A 80 -2.779 -0.647 -17.532 1.00 0.00 C ATOM 486 OD1 ASN A 80 -3.783 -0.701 -18.214 1.00 0.00 O ATOM 487 ND2 ASN A 80 -2.540 -1.576 -16.648 1.00 0.00 N ATOM 0 H ASN A 80 -2.933 2.817 -16.776 1.00 0.00 H new ATOM 0 HA ASN A 80 -1.425 0.498 -15.544 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -2.155 1.214 -18.440 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.832 0.128 -18.065 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -3.196 -2.348 -16.529 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -1.697 -1.531 -16.076 1.00 0.00 H new ATOM 494 N CYS A 81 -0.351 3.156 -15.586 1.00 0.00 N ATOM 495 CA CYS A 81 0.811 4.106 -15.566 1.00 0.00 C ATOM 496 C CYS A 81 1.108 4.633 -16.976 1.00 0.00 C ATOM 497 O CYS A 81 2.250 4.712 -17.387 1.00 0.00 O ATOM 498 CB CYS A 81 1.996 3.291 -15.042 1.00 0.00 C ATOM 499 SG CYS A 81 1.904 3.177 -13.239 1.00 0.00 S ATOM 0 H CYS A 81 -1.098 3.381 -14.929 1.00 0.00 H new ATOM 0 HA CYS A 81 0.606 4.976 -14.942 1.00 0.00 H new ATOM 0 HB2 CYS A 81 1.986 2.293 -15.481 1.00 0.00 H new ATOM 0 HB3 CYS A 81 2.933 3.761 -15.339 1.00 0.00 H new ATOM 504 N GLU A 82 0.089 4.991 -17.713 1.00 0.00 N ATOM 505 CA GLU A 82 0.308 5.512 -19.098 1.00 0.00 C ATOM 506 C GLU A 82 -0.038 7.005 -19.174 1.00 0.00 C ATOM 507 O GLU A 82 -0.346 7.521 -20.233 1.00 0.00 O ATOM 508 CB GLU A 82 -0.630 4.689 -19.989 1.00 0.00 C ATOM 509 CG GLU A 82 -2.082 4.863 -19.529 1.00 0.00 C ATOM 510 CD GLU A 82 -3.027 4.357 -20.619 1.00 0.00 C ATOM 511 OE1 GLU A 82 -3.055 4.962 -21.679 1.00 0.00 O ATOM 512 OE2 GLU A 82 -3.708 3.375 -20.377 1.00 0.00 O ATOM 0 H GLU A 82 -0.886 4.946 -17.417 1.00 0.00 H new ATOM 0 HA GLU A 82 1.348 5.419 -19.410 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -0.529 5.006 -21.027 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -0.351 3.636 -19.949 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -2.250 4.312 -18.603 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -2.284 5.913 -19.317 1.00 0.00 H new ATOM 519 N THR A 83 0.010 7.699 -18.063 1.00 0.00 N ATOM 520 CA THR A 83 -0.316 9.156 -18.072 1.00 0.00 C ATOM 521 C THR A 83 0.572 9.904 -17.072 1.00 0.00 C ATOM 522 O THR A 83 0.430 9.755 -15.873 1.00 0.00 O ATOM 523 CB THR A 83 -1.783 9.231 -17.648 1.00 0.00 C ATOM 524 OG1 THR A 83 -2.571 8.460 -18.545 1.00 0.00 O ATOM 525 CG2 THR A 83 -2.254 10.686 -17.674 1.00 0.00 C ATOM 0 H THR A 83 0.261 7.318 -17.151 1.00 0.00 H new ATOM 0 HA THR A 83 -0.148 9.613 -19.047 1.00 0.00 H new ATOM 0 HB THR A 83 -1.889 8.838 -16.637 1.00 0.00 H new ATOM 0 HG1 THR A 83 -3.512 8.505 -18.275 1.00 0.00 H new ATOM 0 HG21 THR A 83 -3.300 10.735 -17.371 1.00 0.00 H new ATOM 0 HG22 THR A 83 -1.649 11.277 -16.986 1.00 0.00 H new ATOM 0 HG23 THR A 83 -2.149 11.084 -18.683 1.00 0.00 H new ATOM 533 N HIS A 84 1.481 10.710 -17.559 1.00 0.00 N ATOM 534 CA HIS A 84 2.379 11.477 -16.639 1.00 0.00 C ATOM 535 C HIS A 84 1.567 12.532 -15.881 1.00 0.00 C ATOM 536 O HIS A 84 0.426 12.796 -16.207 1.00 0.00 O ATOM 537 CB HIS A 84 3.410 12.152 -17.549 1.00 0.00 C ATOM 538 CG HIS A 84 4.354 11.121 -18.102 1.00 0.00 C ATOM 539 ND1 HIS A 84 4.003 10.278 -19.146 1.00 0.00 N ATOM 540 CD2 HIS A 84 5.644 10.788 -17.771 1.00 0.00 C ATOM 541 CE1 HIS A 84 5.062 9.489 -19.404 1.00 0.00 C ATOM 542 NE2 HIS A 84 6.088 9.758 -18.594 1.00 0.00 N ATOM 0 H HIS A 84 1.641 10.871 -18.553 1.00 0.00 H new ATOM 0 HA HIS A 84 2.854 10.835 -15.897 1.00 0.00 H new ATOM 0 HB2 HIS A 84 2.905 12.670 -18.364 1.00 0.00 H new ATOM 0 HB3 HIS A 84 3.966 12.904 -16.989 1.00 0.00 H new ATOM 0 HD2 HIS A 84 6.226 11.255 -16.990 1.00 0.00 H new ATOM 0 HE1 HIS A 84 5.080 8.731 -20.173 1.00 0.00 H new ATOM 0 HE2 HIS A 84 7.002 9.305 -18.581 1.00 0.00 H new ATOM 550 N LYS A 85 2.151 13.139 -14.878 1.00 0.00 N ATOM 551 CA LYS A 85 1.417 14.182 -14.099 1.00 0.00 C ATOM 552 C LYS A 85 2.242 15.470 -14.030 1.00 0.00 C ATOM 553 O LYS A 85 3.405 15.452 -13.675 1.00 0.00 O ATOM 554 CB LYS A 85 1.235 13.587 -12.703 1.00 0.00 C ATOM 555 CG LYS A 85 0.307 12.373 -12.780 1.00 0.00 C ATOM 556 CD LYS A 85 -1.139 12.819 -12.556 1.00 0.00 C ATOM 557 CE LYS A 85 -1.814 13.064 -13.907 1.00 0.00 C ATOM 558 NZ LYS A 85 -3.227 12.635 -13.714 1.00 0.00 N ATOM 0 H LYS A 85 3.105 12.957 -14.565 1.00 0.00 H new ATOM 0 HA LYS A 85 0.462 14.440 -14.557 1.00 0.00 H new ATOM 0 HB2 LYS A 85 2.201 13.293 -12.293 1.00 0.00 H new ATOM 0 HB3 LYS A 85 0.817 14.335 -12.029 1.00 0.00 H new ATOM 0 HG2 LYS A 85 0.403 11.890 -13.752 1.00 0.00 H new ATOM 0 HG3 LYS A 85 0.592 11.636 -12.029 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -1.683 12.057 -11.999 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -1.161 13.729 -11.956 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -1.756 14.114 -14.193 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -1.332 12.491 -14.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -3.859 13.282 -14.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -3.349 11.669 -14.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -3.460 12.655 -12.701 1.00 0.00 H new ATOM 572 N ASP A 86 1.647 16.584 -14.371 1.00 0.00 N ATOM 573 CA ASP A 86 2.389 17.881 -14.328 1.00 0.00 C ATOM 574 C ASP A 86 1.534 18.961 -13.658 1.00 0.00 C ATOM 575 O ASP A 86 1.341 20.034 -14.196 1.00 0.00 O ATOM 576 CB ASP A 86 2.664 18.236 -15.795 1.00 0.00 C ATOM 577 CG ASP A 86 1.344 18.342 -16.567 1.00 0.00 C ATOM 578 OD1 ASP A 86 0.665 17.334 -16.682 1.00 0.00 O ATOM 579 OD2 ASP A 86 1.035 19.428 -17.030 1.00 0.00 O ATOM 0 H ASP A 86 0.677 16.652 -14.678 1.00 0.00 H new ATOM 0 HA ASP A 86 3.311 17.809 -13.751 1.00 0.00 H new ATOM 0 HB2 ASP A 86 3.205 19.180 -15.854 1.00 0.00 H new ATOM 0 HB3 ASP A 86 3.300 17.475 -16.248 1.00 0.00 H new ATOM 584 N ASP A 87 1.023 18.681 -12.485 1.00 0.00 N ATOM 585 CA ASP A 87 0.178 19.684 -11.771 1.00 0.00 C ATOM 586 C ASP A 87 0.303 19.498 -10.256 1.00 0.00 C ATOM 587 O ASP A 87 -0.683 19.440 -9.547 1.00 0.00 O ATOM 588 CB ASP A 87 -1.251 19.398 -12.231 1.00 0.00 C ATOM 589 CG ASP A 87 -1.566 20.238 -13.471 1.00 0.00 C ATOM 590 OD1 ASP A 87 -1.330 21.434 -13.428 1.00 0.00 O ATOM 591 OD2 ASP A 87 -2.038 19.670 -14.442 1.00 0.00 O ATOM 0 H ASP A 87 1.156 17.799 -11.991 1.00 0.00 H new ATOM 0 HA ASP A 87 0.479 20.708 -11.991 1.00 0.00 H new ATOM 0 HB2 ASP A 87 -1.366 18.338 -12.458 1.00 0.00 H new ATOM 0 HB3 ASP A 87 -1.955 19.631 -11.432 1.00 0.00 H new ATOM 596 N GLY A 88 1.511 19.404 -9.759 1.00 0.00 N ATOM 597 CA GLY A 88 1.712 19.221 -8.292 1.00 0.00 C ATOM 598 C GLY A 88 2.894 18.281 -8.051 1.00 0.00 C ATOM 599 O GLY A 88 3.233 17.469 -8.889 1.00 0.00 O ATOM 0 H GLY A 88 2.369 19.446 -10.310 1.00 0.00 H new ATOM 0 HA2 GLY A 88 1.897 20.184 -7.817 1.00 0.00 H new ATOM 0 HA3 GLY A 88 0.809 18.811 -7.839 1.00 0.00 H new ATOM 603 N SER A 89 3.527 18.387 -6.905 1.00 0.00 N ATOM 604 CA SER A 89 4.698 17.504 -6.587 1.00 0.00 C ATOM 605 C SER A 89 5.747 17.568 -7.704 1.00 0.00 C ATOM 606 O SER A 89 5.599 18.299 -8.664 1.00 0.00 O ATOM 607 CB SER A 89 4.123 16.090 -6.471 1.00 0.00 C ATOM 608 OG SER A 89 5.059 15.256 -5.800 1.00 0.00 O ATOM 0 H SER A 89 3.281 19.052 -6.171 1.00 0.00 H new ATOM 0 HA SER A 89 5.199 17.815 -5.670 1.00 0.00 H new ATOM 0 HB2 SER A 89 3.180 16.112 -5.924 1.00 0.00 H new ATOM 0 HB3 SER A 89 3.907 15.690 -7.462 1.00 0.00 H new ATOM 0 HG SER A 89 4.693 14.350 -5.722 1.00 0.00 H new ATOM 614 N ALA A 90 6.804 16.805 -7.581 1.00 0.00 N ATOM 615 CA ALA A 90 7.868 16.814 -8.628 1.00 0.00 C ATOM 616 C ALA A 90 8.567 15.452 -8.683 1.00 0.00 C ATOM 617 O ALA A 90 8.885 15.015 -9.777 1.00 0.00 O ATOM 618 CB ALA A 90 8.847 17.901 -8.190 1.00 0.00 C ATOM 619 OXT ALA A 90 8.772 14.870 -7.630 1.00 0.00 O ATOM 0 H ALA A 90 6.975 16.175 -6.798 1.00 0.00 H new ATOM 0 HA ALA A 90 7.466 17.006 -9.623 1.00 0.00 H new ATOM 0 HB1 ALA A 90 9.661 17.969 -8.911 1.00 0.00 H new ATOM 0 HB2 ALA A 90 8.328 18.858 -8.137 1.00 0.00 H new ATOM 0 HB3 ALA A 90 9.251 17.653 -7.209 1.00 0.00 H new TER 625 ALA A 90 HETATM 626 C1 FUC A 91 9.272 -0.316 -9.262 1.00 0.00 C HETATM 627 C2 FUC A 91 10.663 0.214 -9.617 1.00 0.00 C HETATM 628 C3 FUC A 91 10.507 1.530 -10.382 1.00 0.00 C HETATM 629 C4 FUC A 91 9.754 2.524 -9.495 1.00 0.00 C HETATM 630 C5 FUC A 91 8.384 1.931 -9.147 1.00 0.00 C HETATM 631 C6 FUC A 91 7.563 2.822 -8.237 1.00 0.00 C HETATM 632 O2 FUC A 91 11.355 -0.737 -10.414 1.00 0.00 O HETATM 633 O3 FUC A 91 11.785 2.048 -10.725 1.00 0.00 O HETATM 634 O4 FUC A 91 10.496 2.777 -8.310 1.00 0.00 O HETATM 635 O5 FUC A 91 8.568 0.656 -8.473 1.00 0.00 O HETATM 0 HO4 FUC A 91 11.453 2.671 -8.494 1.00 0.00 H new HETATM 0 HO3 FUC A 91 12.430 1.313 -10.789 1.00 0.00 H new HETATM 0 HO2 FUC A 91 10.726 -1.167 -11.030 1.00 0.00 H new HETATM 0 H63 FUC A 91 8.100 2.981 -7.302 1.00 0.00 H new HETATM 0 H62 FUC A 91 7.392 3.782 -8.725 1.00 0.00 H new HETATM 0 H61 FUC A 91 6.605 2.345 -8.029 1.00 0.00 H new HETATM 0 H5 FUC A 91 7.846 1.821 -10.088 1.00 0.00 H new HETATM 0 H4 FUC A 91 9.621 3.468 -10.024 1.00 0.00 H new HETATM 0 H3 FUC A 91 9.948 1.361 -11.302 1.00 0.00 H new HETATM 0 H2 FUC A 91 11.238 0.385 -8.707 1.00 0.00 H new