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 USER MOD Set 1.2: A 80 ASN : amide:sc= -1.86 K(o=-1.9,f=-5.4!) USER MOD Single : A 45 SER OG : rot 63:sc= 1.15 USER MOD Single : A 49 GLN : amide:sc= -6.27 K(o=-6.3,f=-12!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -0.859 K(o=-0.86,f=-0.2) USER MOD Single : A 57 ASN : amide:sc= 0.194 K(o=0.19,f=-1.6!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 GLN : amide:sc= -0.128 X(o=-0.13,f=-0.2) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 67 SER OG : rot 180:sc=0.000739 USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 HIS : no HD1:sc= -3.22! X(o=-3.2!,f=-3) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 SER OG : rot 180:sc=-0.00351 USER MOD Single : A 91 FUC O2 : rot 33:sc= 0.0302 USER MOD Single : A 91 FUC O3 : rot -83:sc= 0.00652 USER MOD Single : A 91 FUC O4 : rot 160:sc= 0.00117 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 -0.497 -19.671 -8.348 1.00 0.00 N ATOM 2 CA SER A 45 -1.646 -19.915 -9.267 1.00 0.00 C ATOM 3 C SER A 45 -2.610 -18.726 -9.237 1.00 0.00 C ATOM 4 O SER A 45 -3.582 -18.722 -8.506 1.00 0.00 O ATOM 5 CB SER A 45 -2.327 -21.170 -8.724 1.00 0.00 C ATOM 6 OG SER A 45 -2.891 -20.886 -7.450 1.00 0.00 O ATOM 0 HA SER A 45 -1.327 -20.039 -10.302 1.00 0.00 H new ATOM 0 HB2 SER A 45 -3.104 -21.502 -9.412 1.00 0.00 H new ATOM 0 HB3 SER A 45 -1.605 -21.983 -8.642 1.00 0.00 H new ATOM 0 HG SER A 45 -3.588 -20.204 -7.546 1.00 0.00 H new ATOM 14 N ASP A 46 -2.344 -17.718 -10.028 1.00 0.00 N ATOM 15 CA ASP A 46 -3.240 -16.521 -10.054 1.00 0.00 C ATOM 16 C ASP A 46 -3.792 -16.302 -11.466 1.00 0.00 C ATOM 17 O ASP A 46 -4.943 -15.949 -11.643 1.00 0.00 O ATOM 18 CB ASP A 46 -2.353 -15.344 -9.627 1.00 0.00 C ATOM 19 CG ASP A 46 -1.163 -15.208 -10.583 1.00 0.00 C ATOM 20 OD1 ASP A 46 -0.381 -16.141 -10.661 1.00 0.00 O ATOM 21 OD2 ASP A 46 -1.056 -14.172 -11.220 1.00 0.00 O ATOM 0 H ASP A 46 -1.544 -17.672 -10.658 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.100 -16.636 -9.395 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.935 -14.422 -9.625 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.996 -15.498 -8.609 1.00 0.00 H new ATOM 26 N GLY A 47 -2.978 -16.509 -12.469 1.00 0.00 N ATOM 27 CA GLY A 47 -3.446 -16.316 -13.874 1.00 0.00 C ATOM 28 C GLY A 47 -2.420 -15.483 -14.644 1.00 0.00 C ATOM 29 O GLY A 47 -1.325 -15.240 -14.171 1.00 0.00 O ATOM 0 H GLY A 47 -2.006 -16.804 -12.375 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -3.583 -17.283 -14.359 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -4.415 -15.816 -13.880 1.00 0.00 H new ATOM 33 N ASP A 48 -2.769 -15.045 -15.827 1.00 0.00 N ATOM 34 CA ASP A 48 -1.820 -14.225 -16.639 1.00 0.00 C ATOM 35 C ASP A 48 -2.124 -12.735 -16.462 1.00 0.00 C ATOM 36 O ASP A 48 -2.913 -12.164 -17.191 1.00 0.00 O ATOM 37 CB ASP A 48 -2.064 -14.654 -18.086 1.00 0.00 C ATOM 38 CG ASP A 48 -0.754 -14.569 -18.871 1.00 0.00 C ATOM 39 OD1 ASP A 48 -0.428 -13.483 -19.325 1.00 0.00 O ATOM 40 OD2 ASP A 48 -0.099 -15.589 -19.006 1.00 0.00 O ATOM 0 H ASP A 48 -3.673 -15.221 -16.266 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.783 -14.375 -16.339 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.452 -15.672 -18.114 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -2.817 -14.013 -18.544 1.00 0.00 H new ATOM 45 N GLN A 49 -1.501 -12.104 -15.499 1.00 0.00 N ATOM 46 CA GLN A 49 -1.747 -10.650 -15.266 1.00 0.00 C ATOM 47 C GLN A 49 -0.438 -9.865 -15.394 1.00 0.00 C ATOM 48 O GLN A 49 -0.318 -8.972 -16.212 1.00 0.00 O ATOM 49 CB GLN A 49 -2.286 -10.563 -13.839 1.00 0.00 C ATOM 50 CG GLN A 49 -3.706 -11.130 -13.794 1.00 0.00 C ATOM 51 CD GLN A 49 -3.643 -12.650 -13.622 1.00 0.00 C ATOM 52 OE1 GLN A 49 -4.186 -13.386 -14.422 1.00 0.00 O ATOM 53 NE2 GLN A 49 -3.000 -13.152 -12.604 1.00 0.00 N ATOM 0 H GLN A 49 -0.831 -12.535 -14.863 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.443 -10.228 -15.991 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -1.639 -11.119 -13.160 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.286 -9.527 -13.502 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.262 -10.683 -12.970 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.239 -10.879 -14.711 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -2.545 -12.533 -11.933 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.953 -14.163 -12.479 1.00 0.00 H new ATOM 62 N CYS A 50 0.543 -10.196 -14.593 1.00 0.00 N ATOM 63 CA CYS A 50 1.851 -9.479 -14.662 1.00 0.00 C ATOM 64 C CYS A 50 2.877 -10.322 -15.424 1.00 0.00 C ATOM 65 O CYS A 50 4.070 -10.200 -15.218 1.00 0.00 O ATOM 66 CB CYS A 50 2.277 -9.297 -13.204 1.00 0.00 C ATOM 67 SG CYS A 50 3.711 -8.196 -13.124 1.00 0.00 S ATOM 0 H CYS A 50 0.493 -10.935 -13.892 1.00 0.00 H new ATOM 0 HA CYS A 50 1.775 -8.526 -15.186 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.454 -8.881 -12.623 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.522 -10.263 -12.763 1.00 0.00 H new ATOM 72 N ALA A 51 2.421 -11.178 -16.304 1.00 0.00 N ATOM 73 CA ALA A 51 3.363 -12.034 -17.084 1.00 0.00 C ATOM 74 C ALA A 51 3.893 -11.270 -18.302 1.00 0.00 C ATOM 75 O ALA A 51 4.984 -11.526 -18.776 1.00 0.00 O ATOM 76 CB ALA A 51 2.531 -13.238 -17.527 1.00 0.00 C ATOM 0 H ALA A 51 1.433 -11.320 -16.516 1.00 0.00 H new ATOM 0 HA ALA A 51 4.231 -12.332 -16.496 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.155 -13.917 -18.108 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.148 -13.759 -16.649 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.696 -12.898 -18.140 1.00 0.00 H new ATOM 82 N SER A 52 3.127 -10.338 -18.810 1.00 0.00 N ATOM 83 CA SER A 52 3.580 -9.555 -19.999 1.00 0.00 C ATOM 84 C SER A 52 3.790 -8.083 -19.625 1.00 0.00 C ATOM 85 O SER A 52 3.711 -7.207 -20.463 1.00 0.00 O ATOM 86 CB SER A 52 2.447 -9.691 -21.015 1.00 0.00 C ATOM 87 OG SER A 52 2.241 -11.067 -21.307 1.00 0.00 O ATOM 0 H SER A 52 2.206 -10.085 -18.452 1.00 0.00 H new ATOM 0 HA SER A 52 4.530 -9.918 -20.391 1.00 0.00 H new ATOM 0 HB2 SER A 52 1.532 -9.251 -20.618 1.00 0.00 H new ATOM 0 HB3 SER A 52 2.693 -9.147 -21.927 1.00 0.00 H new ATOM 0 HG SER A 52 1.514 -11.158 -21.957 1.00 0.00 H new ATOM 93 N SER A 53 4.060 -7.806 -18.370 1.00 0.00 N ATOM 94 CA SER A 53 4.283 -6.390 -17.926 1.00 0.00 C ATOM 95 C SER A 53 3.128 -5.480 -18.389 1.00 0.00 C ATOM 96 O SER A 53 3.272 -4.747 -19.348 1.00 0.00 O ATOM 97 CB SER A 53 5.599 -5.964 -18.580 1.00 0.00 C ATOM 98 OG SER A 53 6.587 -6.956 -18.335 1.00 0.00 O ATOM 0 H SER A 53 4.136 -8.504 -17.630 1.00 0.00 H new ATOM 0 HA SER A 53 4.323 -6.311 -16.840 1.00 0.00 H new ATOM 0 HB2 SER A 53 5.459 -5.831 -19.653 1.00 0.00 H new ATOM 0 HB3 SER A 53 5.924 -5.004 -18.179 1.00 0.00 H new ATOM 0 HG SER A 53 7.431 -6.687 -18.754 1.00 0.00 H new ATOM 104 N PRO A 54 2.012 -5.550 -17.692 1.00 0.00 N ATOM 105 CA PRO A 54 0.844 -4.711 -18.061 1.00 0.00 C ATOM 106 C PRO A 54 1.099 -3.247 -17.693 1.00 0.00 C ATOM 107 O PRO A 54 0.565 -2.343 -18.310 1.00 0.00 O ATOM 108 CB PRO A 54 -0.295 -5.289 -17.227 1.00 0.00 C ATOM 109 CG PRO A 54 0.373 -5.937 -16.056 1.00 0.00 C ATOM 110 CD PRO A 54 1.729 -6.396 -16.520 1.00 0.00 C ATOM 0 HA PRO A 54 0.631 -4.724 -19.130 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.985 -4.508 -16.906 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.876 -6.012 -17.800 1.00 0.00 H new ATOM 0 HG2 PRO A 54 0.466 -5.234 -15.228 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.216 -6.780 -15.694 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.482 -6.265 -15.743 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.723 -7.454 -16.784 1.00 0.00 H new ATOM 118 N CYS A 55 1.909 -3.008 -16.693 1.00 0.00 N ATOM 119 CA CYS A 55 2.201 -1.600 -16.281 1.00 0.00 C ATOM 120 C CYS A 55 2.892 -0.859 -17.431 1.00 0.00 C ATOM 121 O CYS A 55 3.097 -1.412 -18.496 1.00 0.00 O ATOM 122 CB CYS A 55 3.139 -1.699 -15.068 1.00 0.00 C ATOM 123 SG CYS A 55 2.391 -2.704 -13.750 1.00 0.00 S ATOM 0 H CYS A 55 2.381 -3.726 -16.144 1.00 0.00 H new ATOM 0 HA CYS A 55 1.292 -1.052 -16.033 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.088 -2.140 -15.372 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.358 -0.700 -14.690 1.00 0.00 H new ATOM 128 N GLN A 56 3.247 0.383 -17.227 1.00 0.00 N ATOM 129 CA GLN A 56 3.920 1.163 -18.309 1.00 0.00 C ATOM 130 C GLN A 56 4.928 2.151 -17.713 1.00 0.00 C ATOM 131 O GLN A 56 5.059 2.269 -16.510 1.00 0.00 O ATOM 132 CB GLN A 56 2.787 1.911 -19.016 1.00 0.00 C ATOM 133 CG GLN A 56 3.016 1.886 -20.528 1.00 0.00 C ATOM 134 CD GLN A 56 2.912 0.448 -21.042 1.00 0.00 C ATOM 135 OE1 GLN A 56 3.767 -0.010 -21.772 1.00 0.00 O ATOM 136 NE2 GLN A 56 1.892 -0.287 -20.689 1.00 0.00 N ATOM 0 H GLN A 56 3.100 0.892 -16.356 1.00 0.00 H new ATOM 0 HA GLN A 56 4.478 0.522 -18.992 1.00 0.00 H new ATOM 0 HB2 GLN A 56 1.829 1.450 -18.776 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.742 2.941 -18.662 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.279 2.515 -21.028 1.00 0.00 H new ATOM 0 HG3 GLN A 56 3.998 2.297 -20.764 1.00 0.00 H new ATOM 0 HE21 GLN A 56 1.174 0.098 -20.076 1.00 0.00 H new ATOM 0 HE22 GLN A 56 1.813 -1.246 -21.027 1.00 0.00 H new ATOM 145 N ASN A 57 5.643 2.862 -18.553 1.00 0.00 N ATOM 146 CA ASN A 57 6.654 3.854 -18.060 1.00 0.00 C ATOM 147 C ASN A 57 7.627 3.200 -17.071 1.00 0.00 C ATOM 148 O ASN A 57 8.092 3.829 -16.139 1.00 0.00 O ATOM 149 CB ASN A 57 5.844 4.956 -17.370 1.00 0.00 C ATOM 150 CG ASN A 57 5.275 5.906 -18.425 1.00 0.00 C ATOM 151 OD1 ASN A 57 5.920 6.192 -19.412 1.00 0.00 O ATOM 152 ND2 ASN A 57 4.083 6.411 -18.256 1.00 0.00 N ATOM 0 H ASN A 57 5.569 2.797 -19.568 1.00 0.00 H new ATOM 0 HA ASN A 57 7.260 4.247 -18.877 1.00 0.00 H new ATOM 0 HB2 ASN A 57 5.035 4.517 -16.787 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.477 5.506 -16.674 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.694 7.046 -18.954 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.540 6.171 -17.426 1.00 0.00 H new ATOM 159 N GLY A 58 7.938 1.945 -17.275 1.00 0.00 N ATOM 160 CA GLY A 58 8.881 1.241 -16.355 1.00 0.00 C ATOM 161 C GLY A 58 8.301 1.209 -14.939 1.00 0.00 C ATOM 162 O GLY A 58 9.028 1.182 -13.964 1.00 0.00 O ATOM 0 H GLY A 58 7.578 1.376 -18.041 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.057 0.225 -16.708 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.846 1.749 -16.351 1.00 0.00 H new ATOM 166 N GLY A 59 6.997 1.210 -14.821 1.00 0.00 N ATOM 167 CA GLY A 59 6.363 1.177 -13.471 1.00 0.00 C ATOM 168 C GLY A 59 6.665 -0.165 -12.801 1.00 0.00 C ATOM 169 O GLY A 59 7.201 -1.066 -13.418 1.00 0.00 O ATOM 0 H GLY A 59 6.344 1.232 -15.604 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.742 1.995 -12.859 1.00 0.00 H new ATOM 0 HA3 GLY A 59 5.286 1.318 -13.559 1.00 0.00 H new ATOM 173 N SER A 60 6.324 -0.302 -11.545 1.00 0.00 N ATOM 174 CA SER A 60 6.588 -1.587 -10.831 1.00 0.00 C ATOM 175 C SER A 60 5.329 -2.460 -10.834 1.00 0.00 C ATOM 176 O SER A 60 4.315 -2.103 -10.265 1.00 0.00 O ATOM 177 CB SER A 60 6.959 -1.181 -9.405 1.00 0.00 C ATOM 178 OG SER A 60 8.320 -0.770 -9.375 1.00 0.00 O ATOM 0 H SER A 60 5.874 0.421 -10.983 1.00 0.00 H new ATOM 0 HA SER A 60 7.379 -2.169 -11.305 1.00 0.00 H new ATOM 0 HB2 SER A 60 6.314 -0.370 -9.066 1.00 0.00 H new ATOM 0 HB3 SER A 60 6.804 -2.018 -8.724 1.00 0.00 H new ATOM 183 N CYS A 61 5.392 -3.597 -11.478 1.00 0.00 N ATOM 184 CA CYS A 61 4.205 -4.501 -11.533 1.00 0.00 C ATOM 185 C CYS A 61 4.223 -5.478 -10.353 1.00 0.00 C ATOM 186 O CYS A 61 5.192 -6.182 -10.134 1.00 0.00 O ATOM 187 CB CYS A 61 4.347 -5.253 -12.859 1.00 0.00 C ATOM 188 SG CYS A 61 2.918 -6.339 -13.106 1.00 0.00 S ATOM 0 H CYS A 61 6.218 -3.939 -11.970 1.00 0.00 H new ATOM 0 HA CYS A 61 3.264 -3.954 -11.471 1.00 0.00 H new ATOM 0 HB2 CYS A 61 4.423 -4.544 -13.683 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.265 -5.840 -12.858 1.00 0.00 H new ATOM 193 N LYS A 62 3.155 -5.527 -9.599 1.00 0.00 N ATOM 194 CA LYS A 62 3.092 -6.457 -8.434 1.00 0.00 C ATOM 195 C LYS A 62 1.932 -7.441 -8.620 1.00 0.00 C ATOM 196 O LYS A 62 0.893 -7.093 -9.147 1.00 0.00 O ATOM 197 CB LYS A 62 2.851 -5.556 -7.216 1.00 0.00 C ATOM 198 CG LYS A 62 4.097 -5.542 -6.325 1.00 0.00 C ATOM 199 CD LYS A 62 5.037 -4.424 -6.779 1.00 0.00 C ATOM 200 CE LYS A 62 6.301 -4.437 -5.917 1.00 0.00 C ATOM 201 NZ LYS A 62 5.996 -3.532 -4.774 1.00 0.00 N ATOM 0 H LYS A 62 2.320 -4.959 -9.742 1.00 0.00 H new ATOM 0 HA LYS A 62 4.000 -7.049 -8.321 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.615 -4.543 -7.543 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.992 -5.917 -6.650 1.00 0.00 H new ATOM 0 HG2 LYS A 62 3.811 -5.391 -5.284 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.606 -6.504 -6.379 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.299 -4.558 -7.829 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.538 -3.459 -6.696 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.533 -5.444 -5.572 1.00 0.00 H new ATOM 0 HE3 LYS A 62 7.166 -4.085 -6.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.817 -3.489 -4.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.785 -2.579 -5.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 5.172 -3.896 -4.253 1.00 0.00 H new ATOM 215 N ASP A 63 2.107 -8.666 -8.194 1.00 0.00 N ATOM 216 CA ASP A 63 1.020 -9.679 -8.347 1.00 0.00 C ATOM 217 C ASP A 63 0.213 -9.795 -7.051 1.00 0.00 C ATOM 218 O ASP A 63 0.684 -10.327 -6.063 1.00 0.00 O ATOM 219 CB ASP A 63 1.743 -10.993 -8.647 1.00 0.00 C ATOM 220 CG ASP A 63 0.758 -11.990 -9.260 1.00 0.00 C ATOM 221 OD1 ASP A 63 0.051 -11.606 -10.177 1.00 0.00 O ATOM 222 OD2 ASP A 63 0.728 -13.120 -8.802 1.00 0.00 O ATOM 0 H ASP A 63 2.957 -9.009 -7.746 1.00 0.00 H new ATOM 0 HA ASP A 63 0.316 -9.410 -9.134 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.572 -10.816 -9.333 1.00 0.00 H new ATOM 0 HB3 ASP A 63 2.169 -11.403 -7.731 1.00 0.00 H new ATOM 227 N GLN A 64 -1.002 -9.306 -7.052 1.00 0.00 N ATOM 228 CA GLN A 64 -1.849 -9.389 -5.824 1.00 0.00 C ATOM 229 C GLN A 64 -2.658 -10.691 -5.833 1.00 0.00 C ATOM 230 O GLN A 64 -2.392 -11.587 -6.611 1.00 0.00 O ATOM 231 CB GLN A 64 -2.771 -8.169 -5.894 1.00 0.00 C ATOM 232 CG GLN A 64 -2.013 -6.929 -5.414 1.00 0.00 C ATOM 233 CD GLN A 64 -1.876 -6.973 -3.891 1.00 0.00 C ATOM 234 OE1 GLN A 64 -2.860 -7.041 -3.182 1.00 0.00 O ATOM 235 NE2 GLN A 64 -0.687 -6.936 -3.354 1.00 0.00 N ATOM 0 H GLN A 64 -1.444 -8.852 -7.852 1.00 0.00 H new ATOM 0 HA GLN A 64 -1.258 -9.392 -4.908 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -3.120 -8.022 -6.916 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -3.654 -8.331 -5.276 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -1.027 -6.890 -5.878 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -2.543 -6.026 -5.716 1.00 0.00 H new ATOM 0 HE21 GLN A 64 0.140 -6.879 -3.949 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -0.584 -6.964 -2.340 1.00 0.00 H new ATOM 244 N LEU A 65 -3.633 -10.806 -4.966 1.00 0.00 N ATOM 245 CA LEU A 65 -4.453 -12.056 -4.912 1.00 0.00 C ATOM 246 C LEU A 65 -5.472 -12.092 -6.058 1.00 0.00 C ATOM 247 O LEU A 65 -5.378 -12.911 -6.953 1.00 0.00 O ATOM 248 CB LEU A 65 -5.169 -12.008 -3.554 1.00 0.00 C ATOM 249 CG LEU A 65 -5.081 -13.371 -2.851 1.00 0.00 C ATOM 250 CD1 LEU A 65 -5.736 -14.451 -3.718 1.00 0.00 C ATOM 251 CD2 LEU A 65 -3.613 -13.735 -2.605 1.00 0.00 C ATOM 0 H LEU A 65 -3.897 -10.087 -4.292 1.00 0.00 H new ATOM 0 HA LEU A 65 -3.837 -12.949 -5.019 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -4.719 -11.239 -2.926 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -6.214 -11.733 -3.697 1.00 0.00 H new ATOM 0 HG LEU A 65 -5.604 -13.310 -1.897 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -5.669 -15.414 -3.212 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -6.784 -14.200 -3.882 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -5.222 -14.509 -4.677 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -3.557 -14.703 -2.106 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -3.086 -13.787 -3.558 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -3.150 -12.975 -1.976 1.00 0.00 H new ATOM 263 N GLN A 66 -6.449 -11.221 -6.027 1.00 0.00 N ATOM 264 CA GLN A 66 -7.487 -11.212 -7.108 1.00 0.00 C ATOM 265 C GLN A 66 -6.868 -10.806 -8.451 1.00 0.00 C ATOM 266 O GLN A 66 -6.759 -11.610 -9.357 1.00 0.00 O ATOM 267 CB GLN A 66 -8.530 -10.185 -6.656 1.00 0.00 C ATOM 268 CG GLN A 66 -9.685 -10.151 -7.660 1.00 0.00 C ATOM 269 CD GLN A 66 -10.801 -11.085 -7.187 1.00 0.00 C ATOM 270 OE1 GLN A 66 -10.662 -12.291 -7.239 1.00 0.00 O ATOM 271 NE2 GLN A 66 -11.910 -10.575 -6.726 1.00 0.00 N ATOM 0 H GLN A 66 -6.574 -10.515 -5.301 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.928 -12.198 -7.257 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -8.904 -10.443 -5.665 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -8.074 -9.198 -6.578 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -10.065 -9.134 -7.759 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -9.333 -10.457 -8.645 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -12.026 -9.563 -6.682 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -12.661 -11.189 -6.409 1.00 0.00 H new ATOM 280 N SER A 67 -6.471 -9.566 -8.587 1.00 0.00 N ATOM 281 CA SER A 67 -5.866 -9.104 -9.872 1.00 0.00 C ATOM 282 C SER A 67 -4.422 -8.639 -9.638 1.00 0.00 C ATOM 283 O SER A 67 -3.758 -9.109 -8.735 1.00 0.00 O ATOM 284 CB SER A 67 -6.751 -7.938 -10.319 1.00 0.00 C ATOM 285 OG SER A 67 -6.709 -7.833 -11.736 1.00 0.00 O ATOM 0 H SER A 67 -6.540 -8.852 -7.861 1.00 0.00 H new ATOM 0 HA SER A 67 -5.822 -9.892 -10.624 1.00 0.00 H new ATOM 0 HB2 SER A 67 -7.776 -8.096 -9.985 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.407 -7.010 -9.864 1.00 0.00 H new ATOM 0 HG SER A 67 -7.276 -7.088 -12.026 1.00 0.00 H new ATOM 291 N TYR A 68 -3.935 -7.724 -10.440 1.00 0.00 N ATOM 292 CA TYR A 68 -2.537 -7.230 -10.259 1.00 0.00 C ATOM 293 C TYR A 68 -2.551 -5.769 -9.805 1.00 0.00 C ATOM 294 O TYR A 68 -3.599 -5.198 -9.566 1.00 0.00 O ATOM 295 CB TYR A 68 -1.871 -7.376 -11.633 1.00 0.00 C ATOM 296 CG TYR A 68 -2.618 -6.559 -12.666 1.00 0.00 C ATOM 297 CD1 TYR A 68 -2.340 -5.195 -12.812 1.00 0.00 C ATOM 298 CD2 TYR A 68 -3.584 -7.167 -13.475 1.00 0.00 C ATOM 299 CE1 TYR A 68 -3.029 -4.439 -13.766 1.00 0.00 C ATOM 300 CE2 TYR A 68 -4.274 -6.411 -14.429 1.00 0.00 C ATOM 301 CZ TYR A 68 -3.997 -5.046 -14.575 1.00 0.00 C ATOM 302 OH TYR A 68 -4.677 -4.300 -15.517 1.00 0.00 O ATOM 0 H TYR A 68 -4.447 -7.298 -11.213 1.00 0.00 H new ATOM 0 HA TYR A 68 -1.996 -7.790 -9.496 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.833 -7.046 -11.579 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -1.857 -8.425 -11.929 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -1.593 -4.726 -12.188 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -3.797 -8.220 -13.363 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -2.814 -3.387 -13.879 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -5.020 -6.880 -15.053 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.312 -4.875 -15.993 1.00 0.00 H new ATOM 312 N ILE A 69 -1.398 -5.167 -9.676 1.00 0.00 N ATOM 313 CA ILE A 69 -1.341 -3.747 -9.227 1.00 0.00 C ATOM 314 C ILE A 69 -0.112 -3.042 -9.814 1.00 0.00 C ATOM 315 O ILE A 69 1.014 -3.438 -9.576 1.00 0.00 O ATOM 316 CB ILE A 69 -1.262 -3.837 -7.699 1.00 0.00 C ATOM 317 CG1 ILE A 69 -1.287 -2.430 -7.095 1.00 0.00 C ATOM 318 CG2 ILE A 69 0.025 -4.555 -7.277 1.00 0.00 C ATOM 319 CD1 ILE A 69 -2.097 -2.451 -5.797 1.00 0.00 C ATOM 0 H ILE A 69 -0.493 -5.599 -9.863 1.00 0.00 H new ATOM 0 HA ILE A 69 -2.201 -3.164 -9.557 1.00 0.00 H new ATOM 0 HB ILE A 69 -2.120 -4.403 -7.335 1.00 0.00 H new ATOM 0 HG12 ILE A 69 -0.271 -2.089 -6.898 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -1.728 -1.726 -7.801 1.00 0.00 H new ATOM 0 HG21 ILE A 69 0.070 -4.613 -6.189 1.00 0.00 H new ATOM 0 HG22 ILE A 69 0.034 -5.562 -7.694 1.00 0.00 H new ATOM 0 HG23 ILE A 69 0.888 -4.002 -7.647 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -2.117 -1.451 -5.364 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -3.116 -2.775 -6.009 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -1.636 -3.142 -5.092 1.00 0.00 H new ATOM 331 N CYS A 70 -0.324 -2.000 -10.579 1.00 0.00 N ATOM 332 CA CYS A 70 0.824 -1.264 -11.187 1.00 0.00 C ATOM 333 C CYS A 70 1.182 -0.046 -10.330 1.00 0.00 C ATOM 334 O CYS A 70 0.382 0.854 -10.156 1.00 0.00 O ATOM 335 CB CYS A 70 0.332 -0.816 -12.564 1.00 0.00 C ATOM 336 SG CYS A 70 0.433 -2.198 -13.730 1.00 0.00 S ATOM 0 H CYS A 70 -1.245 -1.628 -10.808 1.00 0.00 H new ATOM 0 HA CYS A 70 1.717 -1.885 -11.256 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -0.696 -0.461 -12.495 1.00 0.00 H new ATOM 0 HB3 CYS A 70 0.935 0.019 -12.922 1.00 0.00 H new ATOM 341 N PHE A 71 2.380 -0.008 -9.805 1.00 0.00 N ATOM 342 CA PHE A 71 2.799 1.156 -8.968 1.00 0.00 C ATOM 343 C PHE A 71 3.428 2.226 -9.861 1.00 0.00 C ATOM 344 O PHE A 71 4.483 2.025 -10.433 1.00 0.00 O ATOM 345 CB PHE A 71 3.826 0.592 -7.988 1.00 0.00 C ATOM 346 CG PHE A 71 3.112 -0.100 -6.851 1.00 0.00 C ATOM 347 CD1 PHE A 71 2.573 0.652 -5.801 1.00 0.00 C ATOM 348 CD2 PHE A 71 2.990 -1.494 -6.848 1.00 0.00 C ATOM 349 CE1 PHE A 71 1.911 0.010 -4.747 1.00 0.00 C ATOM 350 CE2 PHE A 71 2.328 -2.137 -5.794 1.00 0.00 C ATOM 351 CZ PHE A 71 1.789 -1.384 -4.744 1.00 0.00 C ATOM 0 H PHE A 71 3.087 -0.734 -9.920 1.00 0.00 H new ATOM 0 HA PHE A 71 1.964 1.623 -8.445 1.00 0.00 H new ATOM 0 HB2 PHE A 71 4.484 -0.111 -8.499 1.00 0.00 H new ATOM 0 HB3 PHE A 71 4.455 1.394 -7.602 1.00 0.00 H new ATOM 0 HD1 PHE A 71 2.668 1.728 -5.804 1.00 0.00 H new ATOM 0 HD2 PHE A 71 3.406 -2.074 -7.658 1.00 0.00 H new ATOM 0 HE1 PHE A 71 1.495 0.591 -3.937 1.00 0.00 H new ATOM 0 HE2 PHE A 71 2.234 -3.213 -5.791 1.00 0.00 H new ATOM 0 HZ PHE A 71 1.279 -1.879 -3.931 1.00 0.00 H new ATOM 361 N CYS A 72 2.778 3.354 -9.997 1.00 0.00 N ATOM 362 CA CYS A 72 3.323 4.438 -10.870 1.00 0.00 C ATOM 363 C CYS A 72 4.239 5.362 -10.065 1.00 0.00 C ATOM 364 O CYS A 72 4.453 5.170 -8.883 1.00 0.00 O ATOM 365 CB CYS A 72 2.103 5.222 -11.379 1.00 0.00 C ATOM 366 SG CYS A 72 0.874 4.119 -12.149 1.00 0.00 S ATOM 0 H CYS A 72 1.892 3.571 -9.541 1.00 0.00 H new ATOM 0 HA CYS A 72 3.912 4.029 -11.690 1.00 0.00 H new ATOM 0 HB2 CYS A 72 1.642 5.759 -10.550 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.426 5.970 -12.103 1.00 0.00 H new ATOM 371 N LEU A 73 4.777 6.368 -10.706 1.00 0.00 N ATOM 372 CA LEU A 73 5.679 7.324 -9.999 1.00 0.00 C ATOM 373 C LEU A 73 4.860 8.506 -9.455 1.00 0.00 C ATOM 374 O LEU A 73 3.703 8.655 -9.799 1.00 0.00 O ATOM 375 CB LEU A 73 6.661 7.796 -11.073 1.00 0.00 C ATOM 376 CG LEU A 73 7.875 6.867 -11.103 1.00 0.00 C ATOM 377 CD1 LEU A 73 8.450 6.824 -12.520 1.00 0.00 C ATOM 378 CD2 LEU A 73 8.941 7.386 -10.137 1.00 0.00 C ATOM 0 H LEU A 73 4.629 6.569 -11.695 1.00 0.00 H new ATOM 0 HA LEU A 73 6.191 6.872 -9.149 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.173 7.805 -12.048 1.00 0.00 H new ATOM 0 HB3 LEU A 73 6.978 8.818 -10.866 1.00 0.00 H new ATOM 0 HG LEU A 73 7.571 5.864 -10.803 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.315 6.162 -12.542 1.00 0.00 H new ATOM 0 HD12 LEU A 73 7.692 6.453 -13.209 1.00 0.00 H new ATOM 0 HD13 LEU A 73 8.753 7.827 -12.820 1.00 0.00 H new ATOM 0 HD21 LEU A 73 9.806 6.723 -10.159 1.00 0.00 H new ATOM 0 HD22 LEU A 73 9.245 8.389 -10.436 1.00 0.00 H new ATOM 0 HD23 LEU A 73 8.533 7.416 -9.127 1.00 0.00 H new ATOM 390 N PRO A 74 5.478 9.320 -8.626 1.00 0.00 N ATOM 391 CA PRO A 74 4.761 10.489 -8.053 1.00 0.00 C ATOM 392 C PRO A 74 4.422 11.513 -9.144 1.00 0.00 C ATOM 393 O PRO A 74 3.614 12.400 -8.937 1.00 0.00 O ATOM 394 CB PRO A 74 5.754 11.061 -7.042 1.00 0.00 C ATOM 395 CG PRO A 74 7.091 10.599 -7.520 1.00 0.00 C ATOM 396 CD PRO A 74 6.870 9.250 -8.150 1.00 0.00 C ATOM 0 HA PRO A 74 3.807 10.222 -7.598 1.00 0.00 H new ATOM 0 HB2 PRO A 74 5.701 12.149 -7.007 1.00 0.00 H new ATOM 0 HB3 PRO A 74 5.547 10.699 -6.035 1.00 0.00 H new ATOM 0 HG2 PRO A 74 7.510 11.301 -8.241 1.00 0.00 H new ATOM 0 HG3 PRO A 74 7.798 10.531 -6.693 1.00 0.00 H new ATOM 0 HD2 PRO A 74 7.566 9.070 -8.969 1.00 0.00 H new ATOM 0 HD3 PRO A 74 7.009 8.443 -7.431 1.00 0.00 H new ATOM 404 N ALA A 75 5.024 11.398 -10.305 1.00 0.00 N ATOM 405 CA ALA A 75 4.726 12.362 -11.406 1.00 0.00 C ATOM 406 C ALA A 75 4.017 11.646 -12.563 1.00 0.00 C ATOM 407 O ALA A 75 4.069 12.088 -13.696 1.00 0.00 O ATOM 408 CB ALA A 75 6.091 12.884 -11.854 1.00 0.00 C ATOM 0 H ALA A 75 5.708 10.677 -10.535 1.00 0.00 H new ATOM 0 HA ALA A 75 4.067 13.168 -11.082 1.00 0.00 H new ATOM 0 HB1 ALA A 75 5.958 13.601 -12.664 1.00 0.00 H new ATOM 0 HB2 ALA A 75 6.587 13.372 -11.015 1.00 0.00 H new ATOM 0 HB3 ALA A 75 6.702 12.052 -12.203 1.00 0.00 H new ATOM 414 N PHE A 76 3.357 10.547 -12.287 1.00 0.00 N ATOM 415 CA PHE A 76 2.646 9.803 -13.371 1.00 0.00 C ATOM 416 C PHE A 76 1.227 9.438 -12.929 1.00 0.00 C ATOM 417 O PHE A 76 0.892 9.514 -11.761 1.00 0.00 O ATOM 418 CB PHE A 76 3.473 8.540 -13.599 1.00 0.00 C ATOM 419 CG PHE A 76 4.664 8.864 -14.468 1.00 0.00 C ATOM 420 CD1 PHE A 76 5.823 9.400 -13.895 1.00 0.00 C ATOM 421 CD2 PHE A 76 4.610 8.627 -15.847 1.00 0.00 C ATOM 422 CE1 PHE A 76 6.928 9.698 -14.700 1.00 0.00 C ATOM 423 CE2 PHE A 76 5.715 8.926 -16.652 1.00 0.00 C ATOM 424 CZ PHE A 76 6.875 9.462 -16.078 1.00 0.00 C ATOM 0 H PHE A 76 3.281 10.134 -11.357 1.00 0.00 H new ATOM 0 HA PHE A 76 2.551 10.399 -14.279 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.807 8.134 -12.644 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.861 7.773 -14.074 1.00 0.00 H new ATOM 0 HD1 PHE A 76 5.864 9.584 -12.832 1.00 0.00 H new ATOM 0 HD2 PHE A 76 3.716 8.214 -16.289 1.00 0.00 H new ATOM 0 HE1 PHE A 76 7.823 10.111 -14.257 1.00 0.00 H new ATOM 0 HE2 PHE A 76 5.673 8.744 -17.716 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.728 9.693 -16.699 1.00 0.00 H new ATOM 434 N GLU A 77 0.394 9.040 -13.858 1.00 0.00 N ATOM 435 CA GLU A 77 -1.008 8.663 -13.507 1.00 0.00 C ATOM 436 C GLU A 77 -1.525 7.598 -14.478 1.00 0.00 C ATOM 437 O GLU A 77 -0.834 7.197 -15.395 1.00 0.00 O ATOM 438 CB GLU A 77 -1.813 9.955 -13.648 1.00 0.00 C ATOM 439 CG GLU A 77 -2.878 10.017 -12.551 1.00 0.00 C ATOM 440 CD GLU A 77 -4.115 10.745 -13.081 1.00 0.00 C ATOM 441 OE1 GLU A 77 -4.148 11.961 -12.987 1.00 0.00 O ATOM 442 OE2 GLU A 77 -5.008 10.074 -13.571 1.00 0.00 O ATOM 0 H GLU A 77 0.626 8.960 -14.848 1.00 0.00 H new ATOM 0 HA GLU A 77 -1.086 8.244 -12.504 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.151 10.818 -13.576 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.285 9.997 -14.630 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -3.145 9.010 -12.231 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -2.485 10.535 -11.676 1.00 0.00 H new ATOM 449 N GLY A 78 -2.736 7.142 -14.284 1.00 0.00 N ATOM 450 CA GLY A 78 -3.307 6.104 -15.193 1.00 0.00 C ATOM 451 C GLY A 78 -3.391 4.766 -14.455 1.00 0.00 C ATOM 452 O GLY A 78 -2.773 4.577 -13.425 1.00 0.00 O ATOM 0 H GLY A 78 -3.356 7.445 -13.533 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.298 6.407 -15.531 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -2.684 6.002 -16.082 1.00 0.00 H new ATOM 456 N ARG A 79 -4.154 3.840 -14.977 1.00 0.00 N ATOM 457 CA ARG A 79 -4.287 2.508 -14.311 1.00 0.00 C ATOM 458 C ARG A 79 -3.051 1.640 -14.588 1.00 0.00 C ATOM 459 O ARG A 79 -2.741 0.736 -13.835 1.00 0.00 O ATOM 460 CB ARG A 79 -5.547 1.872 -14.915 1.00 0.00 C ATOM 461 CG ARG A 79 -5.399 1.735 -16.435 1.00 0.00 C ATOM 462 CD ARG A 79 -6.381 0.680 -16.948 1.00 0.00 C ATOM 463 NE ARG A 79 -5.928 0.376 -18.339 1.00 0.00 N ATOM 464 CZ ARG A 79 -6.181 -0.788 -18.903 1.00 0.00 C ATOM 465 NH1 ARG A 79 -7.018 -1.643 -18.363 1.00 0.00 N ATOM 466 NH2 ARG A 79 -5.597 -1.092 -20.029 1.00 0.00 N ATOM 0 H ARG A 79 -4.692 3.948 -15.837 1.00 0.00 H new ATOM 0 HA ARG A 79 -4.365 2.602 -13.228 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -5.717 0.892 -14.470 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -6.419 2.483 -14.681 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -5.592 2.693 -16.918 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -4.378 1.451 -16.688 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -6.364 -0.213 -16.323 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -7.404 1.055 -16.939 1.00 0.00 H new ATOM 0 HE ARG A 79 -5.413 1.084 -18.863 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -7.489 -1.412 -17.488 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -7.198 -2.538 -18.818 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -4.952 -0.432 -20.464 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -5.785 -1.990 -20.475 1.00 0.00 H new ATOM 480 N ASN A 80 -2.345 1.909 -15.659 1.00 0.00 N ATOM 481 CA ASN A 80 -1.129 1.103 -15.983 1.00 0.00 C ATOM 482 C ASN A 80 0.111 2.001 -16.024 1.00 0.00 C ATOM 483 O ASN A 80 1.079 1.705 -16.696 1.00 0.00 O ATOM 484 CB ASN A 80 -1.407 0.509 -17.365 1.00 0.00 C ATOM 485 CG ASN A 80 -2.487 -0.569 -17.250 1.00 0.00 C ATOM 486 OD1 ASN A 80 -3.512 -0.488 -17.896 1.00 0.00 O ATOM 487 ND2 ASN A 80 -2.298 -1.582 -16.449 1.00 0.00 N ATOM 0 H ASN A 80 -2.559 2.653 -16.323 1.00 0.00 H new ATOM 0 HA ASN A 80 -0.935 0.332 -15.237 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -1.731 1.292 -18.050 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.494 0.081 -17.779 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -3.011 -2.306 -16.365 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -1.437 -1.650 -15.907 1.00 0.00 H new ATOM 494 N CYS A 81 0.089 3.098 -15.304 1.00 0.00 N ATOM 495 CA CYS A 81 1.265 4.033 -15.288 1.00 0.00 C ATOM 496 C CYS A 81 1.646 4.441 -16.715 1.00 0.00 C ATOM 497 O CYS A 81 2.810 4.494 -17.062 1.00 0.00 O ATOM 498 CB CYS A 81 2.421 3.257 -14.636 1.00 0.00 C ATOM 499 SG CYS A 81 1.935 2.621 -13.006 1.00 0.00 S ATOM 0 H CYS A 81 -0.697 3.389 -14.723 1.00 0.00 H new ATOM 0 HA CYS A 81 1.034 4.946 -14.739 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.718 2.429 -15.280 1.00 0.00 H new ATOM 0 HB3 CYS A 81 3.289 3.908 -14.533 1.00 0.00 H new ATOM 504 N GLU A 82 0.671 4.726 -17.541 1.00 0.00 N ATOM 505 CA GLU A 82 0.971 5.127 -18.949 1.00 0.00 C ATOM 506 C GLU A 82 0.768 6.637 -19.142 1.00 0.00 C ATOM 507 O GLU A 82 1.271 7.218 -20.087 1.00 0.00 O ATOM 508 CB GLU A 82 -0.015 4.327 -19.812 1.00 0.00 C ATOM 509 CG GLU A 82 -1.458 4.670 -19.421 1.00 0.00 C ATOM 510 CD GLU A 82 -2.407 4.222 -20.533 1.00 0.00 C ATOM 511 OE1 GLU A 82 -2.200 3.143 -21.063 1.00 0.00 O ATOM 512 OE2 GLU A 82 -3.325 4.967 -20.835 1.00 0.00 O ATOM 0 H GLU A 82 -0.320 4.698 -17.301 1.00 0.00 H new ATOM 0 HA GLU A 82 2.007 4.921 -19.219 1.00 0.00 H new ATOM 0 HB2 GLU A 82 0.147 4.552 -20.866 1.00 0.00 H new ATOM 0 HB3 GLU A 82 0.161 3.259 -19.683 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -1.719 4.177 -18.485 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -1.556 5.743 -19.255 1.00 0.00 H new ATOM 519 N THR A 83 0.038 7.276 -18.260 1.00 0.00 N ATOM 520 CA THR A 83 -0.194 8.745 -18.396 1.00 0.00 C ATOM 521 C THR A 83 0.943 9.525 -17.732 1.00 0.00 C ATOM 522 O THR A 83 1.534 9.076 -16.769 1.00 0.00 O ATOM 523 CB THR A 83 -1.518 9.007 -17.674 1.00 0.00 C ATOM 524 OG1 THR A 83 -2.445 7.982 -18.004 1.00 0.00 O ATOM 525 CG2 THR A 83 -2.077 10.363 -18.105 1.00 0.00 C ATOM 0 H THR A 83 -0.407 6.842 -17.451 1.00 0.00 H new ATOM 0 HA THR A 83 -0.229 9.062 -19.438 1.00 0.00 H new ATOM 0 HB THR A 83 -1.351 9.013 -16.597 1.00 0.00 H new ATOM 0 HG1 THR A 83 -3.293 8.147 -17.541 1.00 0.00 H new ATOM 0 HG21 THR A 83 -3.020 10.548 -17.590 1.00 0.00 H new ATOM 0 HG22 THR A 83 -1.364 11.148 -17.851 1.00 0.00 H new ATOM 0 HG23 THR A 83 -2.246 10.361 -19.182 1.00 0.00 H new ATOM 533 N HIS A 84 1.250 10.691 -18.242 1.00 0.00 N ATOM 534 CA HIS A 84 2.348 11.511 -17.648 1.00 0.00 C ATOM 535 C HIS A 84 1.775 12.789 -17.027 1.00 0.00 C ATOM 536 O HIS A 84 1.282 13.657 -17.722 1.00 0.00 O ATOM 537 CB HIS A 84 3.267 11.849 -18.821 1.00 0.00 C ATOM 538 CG HIS A 84 4.693 11.894 -18.345 1.00 0.00 C ATOM 539 ND1 HIS A 84 5.710 11.205 -18.990 1.00 0.00 N ATOM 540 CD2 HIS A 84 5.289 12.539 -17.290 1.00 0.00 C ATOM 541 CE1 HIS A 84 6.853 11.451 -18.322 1.00 0.00 C ATOM 542 NE2 HIS A 84 6.652 12.259 -17.278 1.00 0.00 N ATOM 0 H HIS A 84 0.785 11.111 -19.047 1.00 0.00 H new ATOM 0 HA HIS A 84 2.878 10.983 -16.855 1.00 0.00 H new ATOM 0 HB2 HIS A 84 3.159 11.103 -19.608 1.00 0.00 H new ATOM 0 HB3 HIS A 84 2.986 12.810 -19.252 1.00 0.00 H new ATOM 0 HD2 HIS A 84 4.777 13.169 -16.577 1.00 0.00 H new ATOM 0 HE1 HIS A 84 7.815 11.044 -18.597 1.00 0.00 H new ATOM 0 HE2 HIS A 84 7.348 12.598 -16.614 1.00 0.00 H new ATOM 550 N LYS A 85 1.839 12.907 -15.725 1.00 0.00 N ATOM 551 CA LYS A 85 1.300 14.128 -15.051 1.00 0.00 C ATOM 552 C LYS A 85 2.148 15.349 -15.416 1.00 0.00 C ATOM 553 O LYS A 85 3.161 15.618 -14.799 1.00 0.00 O ATOM 554 CB LYS A 85 1.396 13.837 -13.552 1.00 0.00 C ATOM 555 CG LYS A 85 0.435 12.704 -13.188 1.00 0.00 C ATOM 556 CD LYS A 85 0.459 12.480 -11.674 1.00 0.00 C ATOM 557 CE LYS A 85 -0.277 13.625 -10.976 1.00 0.00 C ATOM 558 NZ LYS A 85 0.512 13.892 -9.741 1.00 0.00 N ATOM 0 H LYS A 85 2.242 12.210 -15.099 1.00 0.00 H new ATOM 0 HA LYS A 85 0.277 14.347 -15.355 1.00 0.00 H new ATOM 0 HB2 LYS A 85 2.417 13.560 -13.289 1.00 0.00 H new ATOM 0 HB3 LYS A 85 1.152 14.733 -12.981 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -0.575 12.951 -13.514 1.00 0.00 H new ATOM 0 HG3 LYS A 85 0.722 11.789 -13.706 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -0.012 11.528 -11.429 1.00 0.00 H new ATOM 0 HD3 LYS A 85 1.489 12.426 -11.320 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -0.326 14.509 -11.612 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -1.303 13.347 -10.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 0.069 14.667 -9.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 0.536 13.035 -9.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 1.483 14.161 -10.000 1.00 0.00 H new ATOM 572 N ASP A 86 1.736 16.089 -16.414 1.00 0.00 N ATOM 573 CA ASP A 86 2.510 17.298 -16.827 1.00 0.00 C ATOM 574 C ASP A 86 1.986 18.538 -16.098 1.00 0.00 C ATOM 575 O ASP A 86 1.113 19.231 -16.582 1.00 0.00 O ATOM 576 CB ASP A 86 2.275 17.423 -18.333 1.00 0.00 C ATOM 577 CG ASP A 86 3.456 18.152 -18.976 1.00 0.00 C ATOM 578 OD1 ASP A 86 4.448 17.499 -19.257 1.00 0.00 O ATOM 579 OD2 ASP A 86 3.349 19.350 -19.176 1.00 0.00 O ATOM 0 H ASP A 86 0.895 15.907 -16.962 1.00 0.00 H new ATOM 0 HA ASP A 86 3.569 17.212 -16.585 1.00 0.00 H new ATOM 0 HB2 ASP A 86 2.159 16.434 -18.777 1.00 0.00 H new ATOM 0 HB3 ASP A 86 1.350 17.968 -18.523 1.00 0.00 H new ATOM 584 N ASP A 87 2.517 18.821 -14.930 1.00 0.00 N ATOM 585 CA ASP A 87 2.062 20.018 -14.146 1.00 0.00 C ATOM 586 C ASP A 87 0.538 20.007 -13.971 1.00 0.00 C ATOM 587 O ASP A 87 -0.131 19.066 -14.354 1.00 0.00 O ATOM 588 CB ASP A 87 2.499 21.234 -14.970 1.00 0.00 C ATOM 589 CG ASP A 87 3.975 21.532 -14.695 1.00 0.00 C ATOM 590 OD1 ASP A 87 4.319 21.700 -13.537 1.00 0.00 O ATOM 591 OD2 ASP A 87 4.735 21.587 -15.648 1.00 0.00 O ATOM 0 H ASP A 87 3.251 18.271 -14.483 1.00 0.00 H new ATOM 0 HA ASP A 87 2.491 20.030 -13.144 1.00 0.00 H new ATOM 0 HB2 ASP A 87 2.348 21.041 -16.032 1.00 0.00 H new ATOM 0 HB3 ASP A 87 1.888 22.099 -14.713 1.00 0.00 H new ATOM 596 N GLY A 88 -0.008 21.048 -13.396 1.00 0.00 N ATOM 597 CA GLY A 88 -1.484 21.109 -13.192 1.00 0.00 C ATOM 598 C GLY A 88 -1.787 21.726 -11.825 1.00 0.00 C ATOM 599 O GLY A 88 -1.126 22.652 -11.394 1.00 0.00 O ATOM 0 H GLY A 88 0.508 21.860 -13.058 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -1.946 21.702 -13.981 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -1.912 20.108 -13.254 1.00 0.00 H new ATOM 603 N SER A 89 -2.781 21.218 -11.142 1.00 0.00 N ATOM 604 CA SER A 89 -3.135 21.767 -9.800 1.00 0.00 C ATOM 605 C SER A 89 -2.368 21.023 -8.703 1.00 0.00 C ATOM 606 O SER A 89 -2.061 21.576 -7.665 1.00 0.00 O ATOM 607 CB SER A 89 -4.638 21.531 -9.658 1.00 0.00 C ATOM 608 OG SER A 89 -4.890 20.134 -9.600 1.00 0.00 O ATOM 0 H SER A 89 -3.364 20.443 -11.458 1.00 0.00 H new ATOM 0 HA SER A 89 -2.878 22.822 -9.706 1.00 0.00 H new ATOM 0 HB2 SER A 89 -5.011 22.017 -8.756 1.00 0.00 H new ATOM 0 HB3 SER A 89 -5.169 21.973 -10.501 1.00 0.00 H new ATOM 0 HG SER A 89 -5.853 19.979 -9.507 1.00 0.00 H new ATOM 614 N ALA A 90 -2.061 19.771 -8.930 1.00 0.00 N ATOM 615 CA ALA A 90 -1.315 18.979 -7.907 1.00 0.00 C ATOM 616 C ALA A 90 0.193 19.098 -8.144 1.00 0.00 C ATOM 617 O ALA A 90 0.940 18.498 -7.389 1.00 0.00 O ATOM 618 CB ALA A 90 -1.778 17.536 -8.108 1.00 0.00 C ATOM 619 OXT ALA A 90 0.574 19.788 -9.075 1.00 0.00 O ATOM 0 H ALA A 90 -2.296 19.262 -9.782 1.00 0.00 H new ATOM 0 HA ALA A 90 -1.506 19.330 -6.893 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -1.273 16.889 -7.391 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -2.856 17.475 -7.956 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -1.536 17.214 -9.121 1.00 0.00 H new TER 625 ALA A 90 HETATM 626 C1 FUC A 91 8.701 0.007 -8.277 1.00 0.00 C HETATM 627 C2 FUC A 91 10.135 0.503 -8.489 1.00 0.00 C HETATM 628 C3 FUC A 91 10.159 1.424 -9.711 1.00 0.00 C HETATM 629 C4 FUC A 91 9.209 2.595 -9.459 1.00 0.00 C HETATM 630 C5 FUC A 91 7.799 2.040 -9.225 1.00 0.00 C HETATM 631 C6 FUC A 91 6.776 3.119 -8.928 1.00 0.00 C HETATM 632 O2 FUC A 91 11.006 -0.602 -8.689 1.00 0.00 O HETATM 633 O3 FUC A 91 11.479 1.901 -9.932 1.00 0.00 O HETATM 634 O4 FUC A 91 9.639 3.337 -8.326 1.00 0.00 O HETATM 635 O5 FUC A 91 7.821 1.127 -8.095 1.00 0.00 O HETATM 0 HO4 FUC A 91 9.245 4.234 -8.354 1.00 0.00 H new HETATM 0 HO3 FUC A 91 11.646 2.679 -9.359 1.00 0.00 H new HETATM 0 HO2 FUC A 91 10.523 -1.320 -9.149 1.00 0.00 H new HETATM 0 H63 FUC A 91 7.070 3.662 -8.030 1.00 0.00 H new HETATM 0 H62 FUC A 91 6.723 3.811 -9.769 1.00 0.00 H new HETATM 0 H61 FUC A 91 5.799 2.661 -8.772 1.00 0.00 H new HETATM 0 H5 FUC A 91 7.507 1.539 -10.148 1.00 0.00 H new HETATM 0 H4 FUC A 91 9.204 3.261 -10.322 1.00 0.00 H new HETATM 0 H3 FUC A 91 9.839 0.876 -10.597 1.00 0.00 H new HETATM 0 H2 FUC A 91 10.473 1.051 -7.610 1.00 0.00 H new