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 180:sc=-0.00521 USER MOD Set 1.2: A 80 ASN : amide:sc= -0.307 X(o=-0.31,f=-0.37) USER MOD Single : A 45 SER OG : rot 37:sc= 0.219 USER MOD Single : A 49 GLN : amide:sc= -3.76 K(o=-3.8,f=-5.1!) 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= -3.42 K(o=-3.4,f=-2.4) USER MOD Single : A 57 ASN : amide:sc= 0.524 K(o=0.52,f=-1.6) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 GLN : amide:sc= -0.105 K(o=-0.11,f=-1.9!) USER MOD Single : A 66 GLN : amide:sc= -1.81 K(o=-1.8,f=-0.5) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot 180:sc= -0.0299 USER MOD Single : A 84 HIS : no HE2:sc= -4.03! C(o=-4!,f=-5.6!) USER MOD Single : A 85 LYS NZ :NH3+ 177:sc= 0.0201 (180deg=0.0187) USER MOD Single : A 89 SER OG : rot 180:sc= 0 USER MOD Single : A 91 FUC O2 : rot 31:sc= 0.0306 USER MOD Single : A 91 FUC O3 : rot -97:sc= 0.00379 USER MOD Single : A 91 FUC O4 : rot -92:sc=-0.00058 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 -9.941 -15.971 -10.317 1.00 0.00 N ATOM 2 CA SER A 45 -8.824 -15.474 -11.171 1.00 0.00 C ATOM 3 C SER A 45 -7.527 -15.407 -10.361 1.00 0.00 C ATOM 4 O SER A 45 -6.797 -14.435 -10.423 1.00 0.00 O ATOM 5 CB SER A 45 -9.255 -14.075 -11.611 1.00 0.00 C ATOM 6 OG SER A 45 -10.481 -14.163 -12.324 1.00 0.00 O ATOM 0 HA SER A 45 -8.632 -16.128 -12.022 1.00 0.00 H new ATOM 0 HB2 SER A 45 -9.372 -13.428 -10.742 1.00 0.00 H new ATOM 0 HB3 SER A 45 -8.486 -13.627 -12.241 1.00 0.00 H new ATOM 0 HG SER A 45 -11.047 -14.851 -11.917 1.00 0.00 H new ATOM 14 N ASP A 46 -7.239 -16.435 -9.604 1.00 0.00 N ATOM 15 CA ASP A 46 -5.990 -16.441 -8.784 1.00 0.00 C ATOM 16 C ASP A 46 -4.810 -16.942 -9.622 1.00 0.00 C ATOM 17 O ASP A 46 -4.724 -18.112 -9.948 1.00 0.00 O ATOM 18 CB ASP A 46 -6.277 -17.403 -7.632 1.00 0.00 C ATOM 19 CG ASP A 46 -7.437 -16.865 -6.793 1.00 0.00 C ATOM 20 OD1 ASP A 46 -7.262 -15.830 -6.171 1.00 0.00 O ATOM 21 OD2 ASP A 46 -8.481 -17.496 -6.787 1.00 0.00 O ATOM 0 H ASP A 46 -7.816 -17.272 -9.518 1.00 0.00 H new ATOM 0 HA ASP A 46 -5.725 -15.446 -8.427 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -6.524 -18.390 -8.022 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -5.389 -17.519 -7.011 1.00 0.00 H new ATOM 26 N GLY A 47 -3.904 -16.065 -9.971 1.00 0.00 N ATOM 27 CA GLY A 47 -2.726 -16.481 -10.787 1.00 0.00 C ATOM 28 C GLY A 47 -1.891 -15.249 -11.144 1.00 0.00 C ATOM 29 O GLY A 47 -1.645 -14.395 -10.313 1.00 0.00 O ATOM 0 H GLY A 47 -3.930 -15.076 -9.725 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.119 -17.196 -10.231 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -3.059 -16.984 -11.695 1.00 0.00 H new ATOM 33 N ASP A 48 -1.455 -15.155 -12.374 1.00 0.00 N ATOM 34 CA ASP A 48 -0.633 -13.980 -12.796 1.00 0.00 C ATOM 35 C ASP A 48 -1.371 -13.171 -13.870 1.00 0.00 C ATOM 36 O ASP A 48 -1.678 -13.673 -14.935 1.00 0.00 O ATOM 37 CB ASP A 48 0.670 -14.576 -13.350 1.00 0.00 C ATOM 38 CG ASP A 48 0.389 -15.446 -14.585 1.00 0.00 C ATOM 39 OD1 ASP A 48 -0.713 -15.956 -14.696 1.00 0.00 O ATOM 40 OD2 ASP A 48 1.286 -15.584 -15.400 1.00 0.00 O ATOM 0 H ASP A 48 -1.633 -15.843 -13.106 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.439 -13.295 -11.971 1.00 0.00 H new ATOM 0 HB2 ASP A 48 1.359 -13.774 -13.614 1.00 0.00 H new ATOM 0 HB3 ASP A 48 1.157 -15.175 -12.581 1.00 0.00 H new ATOM 45 N GLN A 49 -1.654 -11.923 -13.594 1.00 0.00 N ATOM 46 CA GLN A 49 -2.371 -11.073 -14.591 1.00 0.00 C ATOM 47 C GLN A 49 -1.472 -9.920 -15.047 1.00 0.00 C ATOM 48 O GLN A 49 -1.948 -8.864 -15.421 1.00 0.00 O ATOM 49 CB GLN A 49 -3.594 -10.538 -13.849 1.00 0.00 C ATOM 50 CG GLN A 49 -4.582 -11.679 -13.601 1.00 0.00 C ATOM 51 CD GLN A 49 -4.163 -12.454 -12.351 1.00 0.00 C ATOM 52 OE1 GLN A 49 -3.594 -11.893 -11.436 1.00 0.00 O ATOM 53 NE2 GLN A 49 -4.422 -13.732 -12.273 1.00 0.00 N ATOM 0 H GLN A 49 -1.418 -11.455 -12.719 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.649 -11.631 -15.485 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.291 -10.093 -12.901 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.071 -9.751 -14.433 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.589 -11.281 -13.475 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.608 -12.345 -14.463 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.900 -14.203 -13.041 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.147 -14.259 -11.444 1.00 0.00 H new ATOM 62 N CYS A 50 -0.179 -10.117 -15.019 1.00 0.00 N ATOM 63 CA CYS A 50 0.760 -9.037 -15.449 1.00 0.00 C ATOM 64 C CYS A 50 1.915 -9.631 -16.258 1.00 0.00 C ATOM 65 O CYS A 50 3.028 -9.141 -16.217 1.00 0.00 O ATOM 66 CB CYS A 50 1.275 -8.421 -14.149 1.00 0.00 C ATOM 67 SG CYS A 50 2.192 -6.906 -14.523 1.00 0.00 S ATOM 0 H CYS A 50 0.269 -10.982 -14.716 1.00 0.00 H new ATOM 0 HA CYS A 50 0.276 -8.297 -16.086 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.441 -8.199 -13.483 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.919 -9.130 -13.628 1.00 0.00 H new ATOM 72 N ALA A 51 1.658 -10.685 -16.993 1.00 0.00 N ATOM 73 CA ALA A 51 2.737 -11.321 -17.809 1.00 0.00 C ATOM 74 C ALA A 51 2.784 -10.721 -19.223 1.00 0.00 C ATOM 75 O ALA A 51 3.304 -11.330 -20.138 1.00 0.00 O ATOM 76 CB ALA A 51 2.359 -12.801 -17.872 1.00 0.00 C ATOM 0 H ALA A 51 0.744 -11.133 -17.063 1.00 0.00 H new ATOM 0 HA ALA A 51 3.723 -11.161 -17.373 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.103 -13.342 -18.456 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.322 -13.210 -16.862 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.382 -12.907 -18.343 1.00 0.00 H new ATOM 82 N SER A 52 2.251 -9.537 -19.408 1.00 0.00 N ATOM 83 CA SER A 52 2.270 -8.907 -20.763 1.00 0.00 C ATOM 84 C SER A 52 2.584 -7.412 -20.654 1.00 0.00 C ATOM 85 O SER A 52 2.192 -6.624 -21.493 1.00 0.00 O ATOM 86 CB SER A 52 0.862 -9.119 -21.317 1.00 0.00 C ATOM 87 OG SER A 52 -0.091 -8.763 -20.325 1.00 0.00 O ATOM 0 H SER A 52 1.804 -8.981 -18.679 1.00 0.00 H new ATOM 0 HA SER A 52 3.034 -9.342 -21.407 1.00 0.00 H new ATOM 0 HB2 SER A 52 0.716 -8.514 -22.212 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.727 -10.160 -21.610 1.00 0.00 H new ATOM 0 HG SER A 52 -0.996 -8.896 -20.678 1.00 0.00 H new ATOM 93 N SER A 53 3.292 -7.014 -19.622 1.00 0.00 N ATOM 94 CA SER A 53 3.643 -5.565 -19.442 1.00 0.00 C ATOM 95 C SER A 53 2.383 -4.681 -19.531 1.00 0.00 C ATOM 96 O SER A 53 2.254 -3.885 -20.441 1.00 0.00 O ATOM 97 CB SER A 53 4.616 -5.242 -20.580 1.00 0.00 C ATOM 98 OG SER A 53 5.770 -6.063 -20.458 1.00 0.00 O ATOM 0 H SER A 53 3.644 -7.633 -18.892 1.00 0.00 H new ATOM 0 HA SER A 53 4.085 -5.373 -18.464 1.00 0.00 H new ATOM 0 HB2 SER A 53 4.136 -5.411 -21.544 1.00 0.00 H new ATOM 0 HB3 SER A 53 4.899 -4.190 -20.545 1.00 0.00 H new ATOM 0 HG SER A 53 6.394 -5.860 -21.186 1.00 0.00 H new ATOM 104 N PRO A 54 1.485 -4.845 -18.583 1.00 0.00 N ATOM 105 CA PRO A 54 0.238 -4.040 -18.582 1.00 0.00 C ATOM 106 C PRO A 54 0.535 -2.594 -18.174 1.00 0.00 C ATOM 107 O PRO A 54 -0.120 -1.670 -18.619 1.00 0.00 O ATOM 108 CB PRO A 54 -0.638 -4.729 -17.540 1.00 0.00 C ATOM 109 CG PRO A 54 0.319 -5.424 -16.625 1.00 0.00 C ATOM 110 CD PRO A 54 1.536 -5.775 -17.441 1.00 0.00 C ATOM 0 HA PRO A 54 -0.237 -3.989 -19.562 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -1.248 -4.006 -16.998 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -1.322 -5.437 -18.007 1.00 0.00 H new ATOM 0 HG2 PRO A 54 0.589 -4.780 -15.788 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.134 -6.321 -16.203 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.452 -5.648 -16.865 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.508 -6.813 -17.771 1.00 0.00 H new ATOM 118 N CYS A 55 1.514 -2.397 -17.330 1.00 0.00 N ATOM 119 CA CYS A 55 1.858 -1.013 -16.885 1.00 0.00 C ATOM 120 C CYS A 55 3.090 -0.506 -17.641 1.00 0.00 C ATOM 121 O CYS A 55 3.842 -1.279 -18.205 1.00 0.00 O ATOM 122 CB CYS A 55 2.146 -1.141 -15.390 1.00 0.00 C ATOM 123 SG CYS A 55 0.604 -1.521 -14.520 1.00 0.00 S ATOM 0 H CYS A 55 2.091 -3.136 -16.929 1.00 0.00 H new ATOM 0 HA CYS A 55 1.057 -0.300 -17.081 1.00 0.00 H new ATOM 0 HB2 CYS A 55 2.880 -1.927 -15.214 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.574 -0.214 -15.009 1.00 0.00 H new ATOM 128 N GLN A 56 3.291 0.789 -17.668 1.00 0.00 N ATOM 129 CA GLN A 56 4.467 1.354 -18.402 1.00 0.00 C ATOM 130 C GLN A 56 5.170 2.426 -17.561 1.00 0.00 C ATOM 131 O GLN A 56 4.957 2.537 -16.369 1.00 0.00 O ATOM 132 CB GLN A 56 3.872 1.975 -19.673 1.00 0.00 C ATOM 133 CG GLN A 56 4.212 1.107 -20.889 1.00 0.00 C ATOM 134 CD GLN A 56 3.561 -0.270 -20.742 1.00 0.00 C ATOM 135 OE1 GLN A 56 4.205 -1.282 -20.937 1.00 0.00 O ATOM 136 NE2 GLN A 56 2.303 -0.355 -20.403 1.00 0.00 N ATOM 0 H GLN A 56 2.692 1.479 -17.214 1.00 0.00 H new ATOM 0 HA GLN A 56 5.216 0.593 -18.623 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.791 2.066 -19.571 1.00 0.00 H new ATOM 0 HB3 GLN A 56 4.264 2.982 -19.814 1.00 0.00 H new ATOM 0 HG2 GLN A 56 3.861 1.590 -21.801 1.00 0.00 H new ATOM 0 HG3 GLN A 56 5.293 1.000 -20.980 1.00 0.00 H new ATOM 0 HE21 GLN A 56 1.761 0.493 -20.239 1.00 0.00 H new ATOM 0 HE22 GLN A 56 1.863 -1.270 -20.302 1.00 0.00 H new ATOM 145 N ASN A 57 6.011 3.217 -18.186 1.00 0.00 N ATOM 146 CA ASN A 57 6.749 4.300 -17.454 1.00 0.00 C ATOM 147 C ASN A 57 7.497 3.732 -16.242 1.00 0.00 C ATOM 148 O ASN A 57 7.436 4.276 -15.155 1.00 0.00 O ATOM 149 CB ASN A 57 5.676 5.298 -17.008 1.00 0.00 C ATOM 150 CG ASN A 57 5.288 6.189 -18.190 1.00 0.00 C ATOM 151 OD1 ASN A 57 6.134 6.817 -18.795 1.00 0.00 O ATOM 152 ND2 ASN A 57 4.036 6.270 -18.547 1.00 0.00 N ATOM 0 H ASN A 57 6.220 3.158 -19.183 1.00 0.00 H new ATOM 0 HA ASN A 57 7.501 4.770 -18.088 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.800 4.766 -16.637 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.050 5.908 -16.186 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.767 6.861 -19.334 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.326 5.743 -18.039 1.00 0.00 H new ATOM 159 N GLY A 58 8.208 2.648 -16.426 1.00 0.00 N ATOM 160 CA GLY A 58 8.972 2.040 -15.294 1.00 0.00 C ATOM 161 C GLY A 58 8.018 1.667 -14.157 1.00 0.00 C ATOM 162 O GLY A 58 8.398 1.640 -13.001 1.00 0.00 O ATOM 0 H GLY A 58 8.292 2.156 -17.315 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.504 1.153 -15.639 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.723 2.742 -14.933 1.00 0.00 H new ATOM 166 N GLY A 59 6.782 1.379 -14.477 1.00 0.00 N ATOM 167 CA GLY A 59 5.798 1.006 -13.419 1.00 0.00 C ATOM 168 C GLY A 59 6.196 -0.336 -12.804 1.00 0.00 C ATOM 169 O GLY A 59 6.501 -1.282 -13.505 1.00 0.00 O ATOM 0 H GLY A 59 6.412 1.386 -15.428 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.767 1.776 -12.648 1.00 0.00 H new ATOM 0 HA3 GLY A 59 4.797 0.940 -13.845 1.00 0.00 H new ATOM 173 N SER A 60 6.192 -0.425 -11.497 1.00 0.00 N ATOM 174 CA SER A 60 6.569 -1.706 -10.828 1.00 0.00 C ATOM 175 C SER A 60 5.324 -2.577 -10.634 1.00 0.00 C ATOM 176 O SER A 60 4.531 -2.346 -9.741 1.00 0.00 O ATOM 177 CB SER A 60 7.152 -1.291 -9.479 1.00 0.00 C ATOM 178 OG SER A 60 8.368 -0.585 -9.690 1.00 0.00 O ATOM 0 H SER A 60 5.943 0.336 -10.865 1.00 0.00 H new ATOM 0 HA SER A 60 7.280 -2.290 -11.413 1.00 0.00 H new ATOM 0 HB2 SER A 60 6.442 -0.663 -8.941 1.00 0.00 H new ATOM 0 HB3 SER A 60 7.331 -2.171 -8.861 1.00 0.00 H new ATOM 183 N CYS A 61 5.151 -3.568 -11.469 1.00 0.00 N ATOM 184 CA CYS A 61 3.956 -4.456 -11.348 1.00 0.00 C ATOM 185 C CYS A 61 4.256 -5.637 -10.422 1.00 0.00 C ATOM 186 O CYS A 61 5.372 -6.116 -10.355 1.00 0.00 O ATOM 187 CB CYS A 61 3.683 -4.946 -12.770 1.00 0.00 C ATOM 188 SG CYS A 61 2.112 -5.842 -12.808 1.00 0.00 S ATOM 0 H CYS A 61 5.787 -3.801 -12.231 1.00 0.00 H new ATOM 0 HA CYS A 61 3.099 -3.934 -10.922 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.648 -4.100 -13.457 1.00 0.00 H new ATOM 0 HB3 CYS A 61 4.492 -5.595 -13.104 1.00 0.00 H new ATOM 193 N LYS A 62 3.262 -6.106 -9.712 1.00 0.00 N ATOM 194 CA LYS A 62 3.472 -7.258 -8.786 1.00 0.00 C ATOM 195 C LYS A 62 2.284 -8.221 -8.870 1.00 0.00 C ATOM 196 O LYS A 62 1.140 -7.808 -8.881 1.00 0.00 O ATOM 197 CB LYS A 62 3.559 -6.635 -7.392 1.00 0.00 C ATOM 198 CG LYS A 62 4.603 -7.384 -6.561 1.00 0.00 C ATOM 199 CD LYS A 62 5.316 -6.402 -5.629 1.00 0.00 C ATOM 200 CE LYS A 62 4.611 -6.381 -4.272 1.00 0.00 C ATOM 201 NZ LYS A 62 5.674 -6.026 -3.291 1.00 0.00 N ATOM 0 H LYS A 62 2.311 -5.739 -9.734 1.00 0.00 H new ATOM 0 HA LYS A 62 4.366 -7.831 -9.032 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.828 -5.582 -7.469 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.587 -6.680 -6.901 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.123 -8.171 -5.979 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.326 -7.869 -7.217 1.00 0.00 H new ATOM 0 HD2 LYS A 62 6.359 -6.695 -5.504 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.315 -5.404 -6.066 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.802 -5.651 -4.259 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.169 -7.350 -4.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 5.267 -5.992 -2.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 6.427 -6.742 -3.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.071 -5.095 -3.531 1.00 0.00 H new ATOM 215 N ASP A 63 2.551 -9.501 -8.933 1.00 0.00 N ATOM 216 CA ASP A 63 1.442 -10.501 -9.019 1.00 0.00 C ATOM 217 C ASP A 63 0.713 -10.601 -7.675 1.00 0.00 C ATOM 218 O ASP A 63 1.301 -10.940 -6.665 1.00 0.00 O ATOM 219 CB ASP A 63 2.118 -11.832 -9.371 1.00 0.00 C ATOM 220 CG ASP A 63 3.150 -12.198 -8.299 1.00 0.00 C ATOM 221 OD1 ASP A 63 4.191 -11.562 -8.267 1.00 0.00 O ATOM 222 OD2 ASP A 63 2.881 -13.106 -7.531 1.00 0.00 O ATOM 0 H ASP A 63 3.491 -9.898 -8.929 1.00 0.00 H new ATOM 0 HA ASP A 63 0.696 -10.222 -9.763 1.00 0.00 H new ATOM 0 HB2 ASP A 63 1.369 -12.620 -9.450 1.00 0.00 H new ATOM 0 HB3 ASP A 63 2.604 -11.756 -10.344 1.00 0.00 H new ATOM 227 N GLN A 64 -0.563 -10.307 -7.660 1.00 0.00 N ATOM 228 CA GLN A 64 -1.339 -10.383 -6.386 1.00 0.00 C ATOM 229 C GLN A 64 -2.581 -11.258 -6.574 1.00 0.00 C ATOM 230 O GLN A 64 -2.813 -11.798 -7.641 1.00 0.00 O ATOM 231 CB GLN A 64 -1.743 -8.939 -6.083 1.00 0.00 C ATOM 232 CG GLN A 64 -0.561 -8.201 -5.448 1.00 0.00 C ATOM 233 CD GLN A 64 -0.456 -8.584 -3.970 1.00 0.00 C ATOM 234 OE1 GLN A 64 -1.445 -8.901 -3.340 1.00 0.00 O ATOM 235 NE2 GLN A 64 0.712 -8.568 -3.387 1.00 0.00 N ATOM 0 H GLN A 64 -1.101 -10.017 -8.477 1.00 0.00 H new ATOM 0 HA GLN A 64 -0.759 -10.824 -5.575 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -2.050 -8.436 -7.000 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -2.600 -8.923 -5.409 1.00 0.00 H new ATOM 0 HG2 GLN A 64 0.363 -8.456 -5.967 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -0.695 -7.124 -5.547 1.00 0.00 H new ATOM 0 HE21 GLN A 64 1.542 -8.302 -3.916 1.00 0.00 H new ATOM 0 HE22 GLN A 64 0.794 -8.822 -2.402 1.00 0.00 H new ATOM 244 N LEU A 65 -3.378 -11.400 -5.547 1.00 0.00 N ATOM 245 CA LEU A 65 -4.610 -12.243 -5.658 1.00 0.00 C ATOM 246 C LEU A 65 -5.550 -11.663 -6.720 1.00 0.00 C ATOM 247 O LEU A 65 -5.593 -10.469 -6.933 1.00 0.00 O ATOM 248 CB LEU A 65 -5.266 -12.186 -4.276 1.00 0.00 C ATOM 249 CG LEU A 65 -5.882 -13.547 -3.949 1.00 0.00 C ATOM 250 CD1 LEU A 65 -4.872 -14.393 -3.173 1.00 0.00 C ATOM 251 CD2 LEU A 65 -7.137 -13.344 -3.095 1.00 0.00 C ATOM 0 H LEU A 65 -3.230 -10.969 -4.634 1.00 0.00 H new ATOM 0 HA LEU A 65 -4.381 -13.267 -5.955 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -4.527 -11.918 -3.521 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -6.034 -11.413 -4.258 1.00 0.00 H new ATOM 0 HG LEU A 65 -6.147 -14.057 -4.875 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -5.312 -15.363 -2.940 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -3.977 -14.536 -3.778 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -4.606 -13.884 -2.247 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -7.578 -14.313 -2.860 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -6.869 -12.834 -2.170 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -7.858 -12.741 -3.646 1.00 0.00 H new ATOM 263 N GLN A 66 -6.302 -12.509 -7.383 1.00 0.00 N ATOM 264 CA GLN A 66 -7.254 -12.037 -8.442 1.00 0.00 C ATOM 265 C GLN A 66 -6.511 -11.234 -9.525 1.00 0.00 C ATOM 266 O GLN A 66 -6.110 -11.782 -10.536 1.00 0.00 O ATOM 267 CB GLN A 66 -8.295 -11.172 -7.715 1.00 0.00 C ATOM 268 CG GLN A 66 -9.424 -12.062 -7.194 1.00 0.00 C ATOM 269 CD GLN A 66 -9.999 -11.458 -5.912 1.00 0.00 C ATOM 270 OE1 GLN A 66 -10.647 -10.432 -5.948 1.00 0.00 O ATOM 271 NE2 GLN A 66 -9.789 -12.057 -4.772 1.00 0.00 N ATOM 0 H GLN A 66 -6.297 -13.518 -7.235 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.730 -12.871 -8.957 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -7.827 -10.639 -6.888 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -8.695 -10.419 -8.394 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -10.206 -12.154 -7.948 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -9.049 -13.067 -6.999 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -9.245 -12.919 -4.742 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -10.169 -11.663 -3.911 1.00 0.00 H new ATOM 280 N SER A 67 -6.322 -9.949 -9.330 1.00 0.00 N ATOM 281 CA SER A 67 -5.606 -9.128 -10.352 1.00 0.00 C ATOM 282 C SER A 67 -4.174 -8.842 -9.891 1.00 0.00 C ATOM 283 O SER A 67 -3.635 -9.534 -9.048 1.00 0.00 O ATOM 284 CB SER A 67 -6.407 -7.831 -10.450 1.00 0.00 C ATOM 285 OG SER A 67 -7.794 -8.138 -10.481 1.00 0.00 O ATOM 0 H SER A 67 -6.634 -9.436 -8.506 1.00 0.00 H new ATOM 0 HA SER A 67 -5.534 -9.636 -11.314 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.184 -7.187 -9.599 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.124 -7.282 -11.348 1.00 0.00 H new ATOM 0 HG SER A 67 -8.311 -7.308 -10.542 1.00 0.00 H new ATOM 291 N TYR A 68 -3.557 -7.826 -10.440 1.00 0.00 N ATOM 292 CA TYR A 68 -2.158 -7.486 -10.040 1.00 0.00 C ATOM 293 C TYR A 68 -2.096 -6.064 -9.479 1.00 0.00 C ATOM 294 O TYR A 68 -3.112 -5.443 -9.227 1.00 0.00 O ATOM 295 CB TYR A 68 -1.325 -7.605 -11.324 1.00 0.00 C ATOM 296 CG TYR A 68 -1.866 -6.670 -12.385 1.00 0.00 C ATOM 297 CD1 TYR A 68 -1.415 -5.346 -12.447 1.00 0.00 C ATOM 298 CD2 TYR A 68 -2.817 -7.129 -13.304 1.00 0.00 C ATOM 299 CE1 TYR A 68 -1.915 -4.482 -13.428 1.00 0.00 C ATOM 300 CE2 TYR A 68 -3.317 -6.265 -14.286 1.00 0.00 C ATOM 301 CZ TYR A 68 -2.866 -4.941 -14.348 1.00 0.00 C ATOM 302 OH TYR A 68 -3.359 -4.089 -15.315 1.00 0.00 O ATOM 0 H TYR A 68 -3.963 -7.216 -11.150 1.00 0.00 H new ATOM 0 HA TYR A 68 -1.784 -8.148 -9.259 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.283 -7.365 -11.114 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -1.348 -8.632 -11.688 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -0.681 -4.991 -11.738 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -3.165 -8.150 -13.256 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -1.567 -3.461 -13.476 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -4.050 -6.620 -14.995 1.00 0.00 H new ATOM 0 HH TYR A 68 -4.009 -4.567 -15.872 1.00 0.00 H new ATOM 312 N ILE A 69 -0.910 -5.552 -9.275 1.00 0.00 N ATOM 313 CA ILE A 69 -0.773 -4.174 -8.719 1.00 0.00 C ATOM 314 C ILE A 69 0.475 -3.489 -9.289 1.00 0.00 C ATOM 315 O ILE A 69 1.525 -4.092 -9.405 1.00 0.00 O ATOM 316 CB ILE A 69 -0.656 -4.386 -7.207 1.00 0.00 C ATOM 317 CG1 ILE A 69 -0.577 -3.029 -6.500 1.00 0.00 C ATOM 318 CG2 ILE A 69 0.598 -5.206 -6.883 1.00 0.00 C ATOM 319 CD1 ILE A 69 -1.359 -3.097 -5.187 1.00 0.00 C ATOM 0 H ILE A 69 -0.030 -6.030 -9.470 1.00 0.00 H new ATOM 0 HA ILE A 69 -1.612 -3.527 -8.975 1.00 0.00 H new ATOM 0 HB ILE A 69 -1.535 -4.928 -6.858 1.00 0.00 H new ATOM 0 HG12 ILE A 69 0.463 -2.768 -6.304 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -0.986 -2.248 -7.141 1.00 0.00 H new ATOM 0 HG21 ILE A 69 0.670 -5.350 -5.805 1.00 0.00 H new ATOM 0 HG22 ILE A 69 0.535 -6.176 -7.375 1.00 0.00 H new ATOM 0 HG23 ILE A 69 1.481 -4.675 -7.238 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -1.305 -2.133 -4.681 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -2.401 -3.339 -5.396 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -0.929 -3.867 -4.547 1.00 0.00 H new ATOM 331 N CYS A 70 0.363 -2.234 -9.645 1.00 0.00 N ATOM 332 CA CYS A 70 1.537 -1.503 -10.210 1.00 0.00 C ATOM 333 C CYS A 70 1.916 -0.317 -9.319 1.00 0.00 C ATOM 334 O CYS A 70 1.136 0.597 -9.124 1.00 0.00 O ATOM 335 CB CYS A 70 1.076 -1.010 -11.582 1.00 0.00 C ATOM 336 SG CYS A 70 1.197 -2.359 -12.781 1.00 0.00 S ATOM 0 H CYS A 70 -0.492 -1.684 -9.568 1.00 0.00 H new ATOM 0 HA CYS A 70 2.418 -2.141 -10.276 1.00 0.00 H new ATOM 0 HB2 CYS A 70 0.048 -0.651 -11.525 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.690 -0.168 -11.903 1.00 0.00 H new ATOM 341 N PHE A 71 3.111 -0.325 -8.789 1.00 0.00 N ATOM 342 CA PHE A 71 3.559 0.802 -7.918 1.00 0.00 C ATOM 343 C PHE A 71 4.330 1.824 -8.759 1.00 0.00 C ATOM 344 O PHE A 71 5.444 1.574 -9.182 1.00 0.00 O ATOM 345 CB PHE A 71 4.477 0.164 -6.874 1.00 0.00 C ATOM 346 CG PHE A 71 3.698 -0.842 -6.060 1.00 0.00 C ATOM 347 CD1 PHE A 71 2.870 -0.411 -5.016 1.00 0.00 C ATOM 348 CD2 PHE A 71 3.804 -2.208 -6.349 1.00 0.00 C ATOM 349 CE1 PHE A 71 2.148 -1.345 -4.263 1.00 0.00 C ATOM 350 CE2 PHE A 71 3.083 -3.142 -5.596 1.00 0.00 C ATOM 351 CZ PHE A 71 2.254 -2.710 -4.553 1.00 0.00 C ATOM 0 H PHE A 71 3.799 -1.066 -8.922 1.00 0.00 H new ATOM 0 HA PHE A 71 2.725 1.326 -7.451 1.00 0.00 H new ATOM 0 HB2 PHE A 71 5.319 -0.324 -7.365 1.00 0.00 H new ATOM 0 HB3 PHE A 71 4.891 0.932 -6.221 1.00 0.00 H new ATOM 0 HD1 PHE A 71 2.788 0.642 -4.792 1.00 0.00 H new ATOM 0 HD2 PHE A 71 4.443 -2.541 -7.154 1.00 0.00 H new ATOM 0 HE1 PHE A 71 1.509 -1.012 -3.458 1.00 0.00 H new ATOM 0 HE2 PHE A 71 3.166 -4.195 -5.819 1.00 0.00 H new ATOM 0 HZ PHE A 71 1.697 -3.430 -3.973 1.00 0.00 H new ATOM 361 N CYS A 72 3.739 2.963 -9.013 1.00 0.00 N ATOM 362 CA CYS A 72 4.430 4.000 -9.838 1.00 0.00 C ATOM 363 C CYS A 72 4.750 5.234 -8.991 1.00 0.00 C ATOM 364 O CYS A 72 4.604 5.227 -7.784 1.00 0.00 O ATOM 365 CB CYS A 72 3.435 4.353 -10.943 1.00 0.00 C ATOM 366 SG CYS A 72 3.143 2.899 -11.980 1.00 0.00 S ATOM 0 H CYS A 72 2.808 3.220 -8.685 1.00 0.00 H new ATOM 0 HA CYS A 72 5.378 3.640 -10.239 1.00 0.00 H new ATOM 0 HB2 CYS A 72 2.497 4.696 -10.506 1.00 0.00 H new ATOM 0 HB3 CYS A 72 3.823 5.172 -11.548 1.00 0.00 H new ATOM 371 N LEU A 73 5.185 6.293 -9.624 1.00 0.00 N ATOM 372 CA LEU A 73 5.522 7.539 -8.874 1.00 0.00 C ATOM 373 C LEU A 73 4.351 8.532 -8.944 1.00 0.00 C ATOM 374 O LEU A 73 3.481 8.395 -9.784 1.00 0.00 O ATOM 375 CB LEU A 73 6.751 8.105 -9.588 1.00 0.00 C ATOM 376 CG LEU A 73 7.934 7.153 -9.400 1.00 0.00 C ATOM 377 CD1 LEU A 73 8.810 7.172 -10.654 1.00 0.00 C ATOM 378 CD2 LEU A 73 8.763 7.603 -8.194 1.00 0.00 C ATOM 0 H LEU A 73 5.322 6.348 -10.633 1.00 0.00 H new ATOM 0 HA LEU A 73 5.714 7.350 -7.818 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.540 8.235 -10.650 1.00 0.00 H new ATOM 0 HB3 LEU A 73 6.996 9.089 -9.189 1.00 0.00 H new ATOM 0 HG LEU A 73 7.563 6.142 -9.231 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.653 6.494 -10.520 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.221 6.853 -11.514 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.181 8.183 -10.823 1.00 0.00 H new ATOM 0 HD21 LEU A 73 9.606 6.926 -8.059 1.00 0.00 H new ATOM 0 HD22 LEU A 73 9.133 8.614 -8.364 1.00 0.00 H new ATOM 0 HD23 LEU A 73 8.140 7.590 -7.299 1.00 0.00 H new ATOM 390 N PRO A 74 4.358 9.511 -8.064 1.00 0.00 N ATOM 391 CA PRO A 74 3.267 10.519 -8.056 1.00 0.00 C ATOM 392 C PRO A 74 3.304 11.376 -9.328 1.00 0.00 C ATOM 393 O PRO A 74 2.346 12.055 -9.649 1.00 0.00 O ATOM 394 CB PRO A 74 3.558 11.359 -6.812 1.00 0.00 C ATOM 395 CG PRO A 74 5.022 11.182 -6.571 1.00 0.00 C ATOM 396 CD PRO A 74 5.357 9.785 -7.016 1.00 0.00 C ATOM 0 HA PRO A 74 2.274 10.070 -8.034 1.00 0.00 H new ATOM 0 HB2 PRO A 74 3.307 12.407 -6.974 1.00 0.00 H new ATOM 0 HB3 PRO A 74 2.972 11.019 -5.958 1.00 0.00 H new ATOM 0 HG2 PRO A 74 5.600 11.917 -7.131 1.00 0.00 H new ATOM 0 HG3 PRO A 74 5.262 11.323 -5.517 1.00 0.00 H new ATOM 0 HD2 PRO A 74 6.374 9.720 -7.403 1.00 0.00 H new ATOM 0 HD3 PRO A 74 5.283 9.073 -6.194 1.00 0.00 H new ATOM 404 N ALA A 75 4.394 11.345 -10.059 1.00 0.00 N ATOM 405 CA ALA A 75 4.481 12.152 -11.312 1.00 0.00 C ATOM 406 C ALA A 75 4.002 11.332 -12.520 1.00 0.00 C ATOM 407 O ALA A 75 4.245 11.698 -13.654 1.00 0.00 O ATOM 408 CB ALA A 75 5.964 12.498 -11.455 1.00 0.00 C ATOM 0 H ALA A 75 5.225 10.795 -9.840 1.00 0.00 H new ATOM 0 HA ALA A 75 3.852 13.041 -11.270 1.00 0.00 H new ATOM 0 HB1 ALA A 75 6.114 13.093 -12.356 1.00 0.00 H new ATOM 0 HB2 ALA A 75 6.290 13.068 -10.585 1.00 0.00 H new ATOM 0 HB3 ALA A 75 6.547 11.580 -11.526 1.00 0.00 H new ATOM 414 N PHE A 76 3.322 10.231 -12.289 1.00 0.00 N ATOM 415 CA PHE A 76 2.832 9.398 -13.429 1.00 0.00 C ATOM 416 C PHE A 76 1.353 9.052 -13.236 1.00 0.00 C ATOM 417 O PHE A 76 0.904 8.808 -12.132 1.00 0.00 O ATOM 418 CB PHE A 76 3.689 8.134 -13.396 1.00 0.00 C ATOM 419 CG PHE A 76 5.021 8.415 -14.046 1.00 0.00 C ATOM 420 CD1 PHE A 76 6.062 8.977 -13.297 1.00 0.00 C ATOM 421 CD2 PHE A 76 5.215 8.117 -15.400 1.00 0.00 C ATOM 422 CE1 PHE A 76 7.296 9.239 -13.901 1.00 0.00 C ATOM 423 CE2 PHE A 76 6.450 8.378 -16.004 1.00 0.00 C ATOM 424 CZ PHE A 76 7.490 8.939 -15.255 1.00 0.00 C ATOM 0 H PHE A 76 3.087 9.877 -11.362 1.00 0.00 H new ATOM 0 HA PHE A 76 2.913 9.918 -14.383 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.836 7.808 -12.366 1.00 0.00 H new ATOM 0 HB3 PHE A 76 3.181 7.323 -13.918 1.00 0.00 H new ATOM 0 HD1 PHE A 76 5.912 9.208 -12.253 1.00 0.00 H new ATOM 0 HD2 PHE A 76 4.411 7.686 -15.978 1.00 0.00 H new ATOM 0 HE1 PHE A 76 8.099 9.673 -13.323 1.00 0.00 H new ATOM 0 HE2 PHE A 76 6.600 8.146 -17.048 1.00 0.00 H new ATOM 0 HZ PHE A 76 8.443 9.141 -15.721 1.00 0.00 H new ATOM 434 N GLU A 77 0.597 9.029 -14.305 1.00 0.00 N ATOM 435 CA GLU A 77 -0.856 8.698 -14.193 1.00 0.00 C ATOM 436 C GLU A 77 -1.275 7.743 -15.316 1.00 0.00 C ATOM 437 O GLU A 77 -0.447 7.191 -16.018 1.00 0.00 O ATOM 438 CB GLU A 77 -1.582 10.043 -14.316 1.00 0.00 C ATOM 439 CG GLU A 77 -1.269 10.688 -15.669 1.00 0.00 C ATOM 440 CD GLU A 77 -2.030 12.010 -15.795 1.00 0.00 C ATOM 441 OE1 GLU A 77 -3.202 12.030 -15.457 1.00 0.00 O ATOM 442 OE2 GLU A 77 -1.428 12.979 -16.227 1.00 0.00 O ATOM 0 H GLU A 77 0.924 9.225 -15.251 1.00 0.00 H new ATOM 0 HA GLU A 77 -1.094 8.196 -13.255 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -2.657 9.895 -14.215 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -1.274 10.707 -13.508 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -0.197 10.863 -15.760 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -1.552 10.015 -16.478 1.00 0.00 H new ATOM 449 N GLY A 78 -2.557 7.552 -15.487 1.00 0.00 N ATOM 450 CA GLY A 78 -3.050 6.636 -16.559 1.00 0.00 C ATOM 451 C GLY A 78 -3.630 5.373 -15.922 1.00 0.00 C ATOM 452 O GLY A 78 -3.324 5.042 -14.792 1.00 0.00 O ATOM 0 H GLY A 78 -3.287 7.993 -14.928 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -3.811 7.136 -17.158 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -2.234 6.375 -17.233 1.00 0.00 H new ATOM 456 N ARG A 79 -4.466 4.665 -16.640 1.00 0.00 N ATOM 457 CA ARG A 79 -5.073 3.416 -16.082 1.00 0.00 C ATOM 458 C ARG A 79 -3.975 2.408 -15.725 1.00 0.00 C ATOM 459 O ARG A 79 -4.135 1.592 -14.837 1.00 0.00 O ATOM 460 CB ARG A 79 -5.963 2.864 -17.197 1.00 0.00 C ATOM 461 CG ARG A 79 -7.227 2.254 -16.588 1.00 0.00 C ATOM 462 CD ARG A 79 -8.331 3.312 -16.535 1.00 0.00 C ATOM 463 NE ARG A 79 -9.593 2.568 -16.831 1.00 0.00 N ATOM 464 CZ ARG A 79 -9.931 2.255 -18.065 1.00 0.00 C ATOM 465 NH1 ARG A 79 -9.085 2.385 -19.061 1.00 0.00 N ATOM 466 NH2 ARG A 79 -11.129 1.793 -18.301 1.00 0.00 N ATOM 0 H ARG A 79 -4.755 4.898 -17.590 1.00 0.00 H new ATOM 0 HA ARG A 79 -5.639 3.609 -15.171 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.229 3.661 -17.892 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.422 2.110 -17.769 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -7.555 1.401 -17.182 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -7.017 1.882 -15.585 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -8.374 3.789 -15.556 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -8.157 4.101 -17.266 1.00 0.00 H new ATOM 0 HE ARG A 79 -10.205 2.297 -16.061 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -8.143 2.735 -18.887 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -9.370 2.136 -20.008 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -11.791 1.678 -17.534 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -11.403 1.547 -19.252 1.00 0.00 H new ATOM 480 N ASN A 80 -2.862 2.465 -16.412 1.00 0.00 N ATOM 481 CA ASN A 80 -1.745 1.518 -16.123 1.00 0.00 C ATOM 482 C ASN A 80 -0.409 2.263 -16.161 1.00 0.00 C ATOM 483 O ASN A 80 0.548 1.811 -16.761 1.00 0.00 O ATOM 484 CB ASN A 80 -1.811 0.472 -17.236 1.00 0.00 C ATOM 485 CG ASN A 80 -3.108 -0.328 -17.108 1.00 0.00 C ATOM 486 OD1 ASN A 80 -4.083 -0.038 -17.772 1.00 0.00 O ATOM 487 ND2 ASN A 80 -3.160 -1.332 -16.275 1.00 0.00 N ATOM 0 H ASN A 80 -2.679 3.130 -17.164 1.00 0.00 H new ATOM 0 HA ASN A 80 -1.830 1.062 -15.136 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -1.766 0.959 -18.210 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.952 -0.196 -17.174 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -4.020 -1.873 -16.182 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -2.341 -1.575 -15.718 1.00 0.00 H new ATOM 494 N CYS A 81 -0.339 3.407 -15.522 1.00 0.00 N ATOM 495 CA CYS A 81 0.933 4.206 -15.510 1.00 0.00 C ATOM 496 C CYS A 81 1.446 4.436 -16.936 1.00 0.00 C ATOM 497 O CYS A 81 2.631 4.594 -17.156 1.00 0.00 O ATOM 498 CB CYS A 81 1.933 3.366 -14.710 1.00 0.00 C ATOM 499 SG CYS A 81 1.436 3.330 -12.970 1.00 0.00 S ATOM 0 H CYS A 81 -1.112 3.826 -15.005 1.00 0.00 H new ATOM 0 HA CYS A 81 0.784 5.192 -15.069 1.00 0.00 H new ATOM 0 HB2 CYS A 81 1.973 2.352 -15.109 1.00 0.00 H new ATOM 0 HB3 CYS A 81 2.934 3.786 -14.805 1.00 0.00 H new ATOM 504 N GLU A 82 0.561 4.453 -17.899 1.00 0.00 N ATOM 505 CA GLU A 82 0.993 4.672 -19.314 1.00 0.00 C ATOM 506 C GLU A 82 0.923 6.164 -19.680 1.00 0.00 C ATOM 507 O GLU A 82 0.928 6.519 -20.844 1.00 0.00 O ATOM 508 CB GLU A 82 0.010 3.856 -20.163 1.00 0.00 C ATOM 509 CG GLU A 82 -1.428 4.368 -19.962 1.00 0.00 C ATOM 510 CD GLU A 82 -2.349 3.204 -19.584 1.00 0.00 C ATOM 511 OE1 GLU A 82 -2.134 2.116 -20.093 1.00 0.00 O ATOM 512 OE2 GLU A 82 -3.251 3.422 -18.793 1.00 0.00 O ATOM 0 H GLU A 82 -0.442 4.325 -17.768 1.00 0.00 H new ATOM 0 HA GLU A 82 2.025 4.363 -19.478 1.00 0.00 H new ATOM 0 HB2 GLU A 82 0.284 3.926 -21.216 1.00 0.00 H new ATOM 0 HB3 GLU A 82 0.069 2.803 -19.888 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -1.447 5.127 -19.180 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -1.785 4.843 -20.876 1.00 0.00 H new ATOM 519 N THR A 83 0.857 7.035 -18.699 1.00 0.00 N ATOM 520 CA THR A 83 0.785 8.497 -18.999 1.00 0.00 C ATOM 521 C THR A 83 1.636 9.286 -17.999 1.00 0.00 C ATOM 522 O THR A 83 1.492 9.141 -16.800 1.00 0.00 O ATOM 523 CB THR A 83 -0.694 8.859 -18.851 1.00 0.00 C ATOM 524 OG1 THR A 83 -1.466 8.047 -19.724 1.00 0.00 O ATOM 525 CG2 THR A 83 -0.900 10.332 -19.205 1.00 0.00 C ATOM 0 H THR A 83 0.850 6.795 -17.708 1.00 0.00 H new ATOM 0 HA THR A 83 1.165 8.734 -19.993 1.00 0.00 H new ATOM 0 HB THR A 83 -1.009 8.690 -17.821 1.00 0.00 H new ATOM 0 HG1 THR A 83 -2.414 8.276 -19.630 1.00 0.00 H new ATOM 0 HG21 THR A 83 -1.954 10.588 -19.099 1.00 0.00 H new ATOM 0 HG22 THR A 83 -0.307 10.954 -18.535 1.00 0.00 H new ATOM 0 HG23 THR A 83 -0.586 10.506 -20.234 1.00 0.00 H new ATOM 533 N HIS A 84 2.519 10.120 -18.488 1.00 0.00 N ATOM 534 CA HIS A 84 3.385 10.926 -17.576 1.00 0.00 C ATOM 535 C HIS A 84 2.652 12.201 -17.146 1.00 0.00 C ATOM 536 O HIS A 84 2.145 12.941 -17.968 1.00 0.00 O ATOM 537 CB HIS A 84 4.618 11.274 -18.410 1.00 0.00 C ATOM 538 CG HIS A 84 5.720 11.745 -17.502 1.00 0.00 C ATOM 539 ND1 HIS A 84 6.868 11.000 -17.284 1.00 0.00 N ATOM 540 CD2 HIS A 84 5.866 12.885 -16.750 1.00 0.00 C ATOM 541 CE1 HIS A 84 7.646 11.691 -16.432 1.00 0.00 C ATOM 542 NE2 HIS A 84 7.083 12.849 -16.076 1.00 0.00 N ATOM 0 H HIS A 84 2.677 10.277 -19.483 1.00 0.00 H new ATOM 0 HA HIS A 84 3.646 10.385 -16.666 1.00 0.00 H new ATOM 0 HB2 HIS A 84 4.946 10.402 -18.975 1.00 0.00 H new ATOM 0 HB3 HIS A 84 4.373 12.050 -19.135 1.00 0.00 H new ATOM 0 HD1 HIS A 84 7.084 10.092 -17.695 1.00 0.00 H new ATOM 0 HD2 HIS A 84 5.146 13.688 -16.691 1.00 0.00 H new ATOM 0 HE1 HIS A 84 8.608 11.351 -16.079 1.00 0.00 H new ATOM 550 N LYS A 85 2.595 12.460 -15.863 1.00 0.00 N ATOM 551 CA LYS A 85 1.897 13.688 -15.374 1.00 0.00 C ATOM 552 C LYS A 85 2.785 14.919 -15.581 1.00 0.00 C ATOM 553 O LYS A 85 3.166 15.589 -14.638 1.00 0.00 O ATOM 554 CB LYS A 85 1.652 13.443 -13.883 1.00 0.00 C ATOM 555 CG LYS A 85 0.658 12.294 -13.708 1.00 0.00 C ATOM 556 CD LYS A 85 0.541 11.941 -12.224 1.00 0.00 C ATOM 557 CE LYS A 85 -0.403 12.929 -11.536 1.00 0.00 C ATOM 558 NZ LYS A 85 -0.818 12.251 -10.276 1.00 0.00 N ATOM 0 H LYS A 85 3.002 11.874 -15.134 1.00 0.00 H new ATOM 0 HA LYS A 85 0.967 13.875 -15.911 1.00 0.00 H new ATOM 0 HB2 LYS A 85 2.591 13.204 -13.384 1.00 0.00 H new ATOM 0 HB3 LYS A 85 1.264 14.347 -13.415 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -0.317 12.580 -14.103 1.00 0.00 H new ATOM 0 HG3 LYS A 85 0.989 11.424 -14.275 1.00 0.00 H new ATOM 0 HD2 LYS A 85 0.166 10.924 -12.110 1.00 0.00 H new ATOM 0 HD3 LYS A 85 1.524 11.973 -11.753 1.00 0.00 H new ATOM 0 HE2 LYS A 85 0.098 13.875 -11.329 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -1.264 13.155 -12.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -1.427 12.888 -9.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -1.342 11.383 -10.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 0.026 12.009 -9.718 1.00 0.00 H new ATOM 572 N ASP A 86 3.117 15.220 -16.811 1.00 0.00 N ATOM 573 CA ASP A 86 3.981 16.405 -17.093 1.00 0.00 C ATOM 574 C ASP A 86 3.123 17.667 -17.213 1.00 0.00 C ATOM 575 O ASP A 86 3.569 18.761 -16.924 1.00 0.00 O ATOM 576 CB ASP A 86 4.661 16.090 -18.425 1.00 0.00 C ATOM 577 CG ASP A 86 5.954 16.902 -18.542 1.00 0.00 C ATOM 578 OD1 ASP A 86 6.825 16.713 -17.710 1.00 0.00 O ATOM 579 OD2 ASP A 86 6.049 17.697 -19.462 1.00 0.00 O ATOM 0 H ASP A 86 2.825 14.694 -17.635 1.00 0.00 H new ATOM 0 HA ASP A 86 4.705 16.588 -16.299 1.00 0.00 H new ATOM 0 HB2 ASP A 86 4.881 15.024 -18.490 1.00 0.00 H new ATOM 0 HB3 ASP A 86 3.993 16.329 -19.252 1.00 0.00 H new ATOM 584 N ASP A 87 1.890 17.523 -17.640 1.00 0.00 N ATOM 585 CA ASP A 87 0.981 18.708 -17.788 1.00 0.00 C ATOM 586 C ASP A 87 1.643 19.800 -18.638 1.00 0.00 C ATOM 587 O ASP A 87 2.143 20.781 -18.120 1.00 0.00 O ATOM 588 CB ASP A 87 0.734 19.212 -16.362 1.00 0.00 C ATOM 589 CG ASP A 87 -0.225 18.262 -15.643 1.00 0.00 C ATOM 590 OD1 ASP A 87 0.251 17.313 -15.044 1.00 0.00 O ATOM 591 OD2 ASP A 87 -1.420 18.500 -15.704 1.00 0.00 O ATOM 0 H ASP A 87 1.470 16.629 -17.894 1.00 0.00 H new ATOM 0 HA ASP A 87 0.052 18.442 -18.292 1.00 0.00 H new ATOM 0 HB2 ASP A 87 1.677 19.274 -15.819 1.00 0.00 H new ATOM 0 HB3 ASP A 87 0.315 20.218 -16.388 1.00 0.00 H new ATOM 596 N GLY A 88 1.646 19.632 -19.935 1.00 0.00 N ATOM 597 CA GLY A 88 2.272 20.653 -20.827 1.00 0.00 C ATOM 598 C GLY A 88 1.180 21.404 -21.589 1.00 0.00 C ATOM 599 O GLY A 88 0.491 22.243 -21.039 1.00 0.00 O ATOM 0 H GLY A 88 1.241 18.829 -20.416 1.00 0.00 H new ATOM 0 HA2 GLY A 88 2.865 21.352 -20.237 1.00 0.00 H new ATOM 0 HA3 GLY A 88 2.953 20.170 -21.528 1.00 0.00 H new ATOM 603 N SER A 89 1.017 21.108 -22.854 1.00 0.00 N ATOM 604 CA SER A 89 -0.029 21.801 -23.664 1.00 0.00 C ATOM 605 C SER A 89 -1.383 21.108 -23.482 1.00 0.00 C ATOM 606 O SER A 89 -2.410 21.753 -23.383 1.00 0.00 O ATOM 607 CB SER A 89 0.444 21.678 -25.111 1.00 0.00 C ATOM 608 OG SER A 89 1.584 22.507 -25.303 1.00 0.00 O ATOM 0 H SER A 89 1.566 20.414 -23.362 1.00 0.00 H new ATOM 0 HA SER A 89 -0.161 22.841 -23.365 1.00 0.00 H new ATOM 0 HB2 SER A 89 0.691 20.641 -25.338 1.00 0.00 H new ATOM 0 HB3 SER A 89 -0.354 21.972 -25.793 1.00 0.00 H new ATOM 0 HG SER A 89 1.892 22.430 -26.230 1.00 0.00 H new ATOM 614 N ALA A 90 -1.387 19.800 -23.437 1.00 0.00 N ATOM 615 CA ALA A 90 -2.670 19.056 -23.260 1.00 0.00 C ATOM 616 C ALA A 90 -2.824 18.603 -21.806 1.00 0.00 C ATOM 617 O ALA A 90 -1.827 18.582 -21.104 1.00 0.00 O ATOM 618 CB ALA A 90 -2.557 17.846 -24.190 1.00 0.00 C ATOM 619 OXT ALA A 90 -3.937 18.285 -21.420 1.00 0.00 O ATOM 0 H ALA A 90 -0.555 19.215 -23.515 1.00 0.00 H new ATOM 0 HA ALA A 90 -3.539 19.671 -23.494 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -3.464 17.246 -24.118 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -2.428 18.187 -25.217 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -1.698 17.242 -23.898 1.00 0.00 H new TER 625 ALA A 90 HETATM 626 C1 FUC A 91 9.125 -0.313 -8.547 1.00 0.00 C HETATM 627 C2 FUC A 91 10.506 0.195 -8.970 1.00 0.00 C HETATM 628 C3 FUC A 91 10.334 1.524 -9.710 1.00 0.00 C HETATM 629 C4 FUC A 91 9.650 2.521 -8.772 1.00 0.00 C HETATM 630 C5 FUC A 91 8.289 1.949 -8.358 1.00 0.00 C HETATM 631 C6 FUC A 91 7.536 2.843 -7.393 1.00 0.00 C HETATM 632 O2 FUC A 91 11.136 -0.758 -9.814 1.00 0.00 O HETATM 633 O3 FUC A 91 11.601 2.022 -10.115 1.00 0.00 O HETATM 634 O4 FUC A 91 10.459 2.744 -7.625 1.00 0.00 O HETATM 635 O5 FUC A 91 8.483 0.662 -7.709 1.00 0.00 O HETATM 0 HO4 FUC A 91 10.201 2.118 -6.916 1.00 0.00 H new HETATM 0 HO3 FUC A 91 11.915 2.684 -9.465 1.00 0.00 H new HETATM 0 HO2 FUC A 91 10.455 -1.247 -10.321 1.00 0.00 H new HETATM 0 H63 FUC A 91 8.126 2.978 -6.487 1.00 0.00 H new HETATM 0 H62 FUC A 91 7.358 3.812 -7.858 1.00 0.00 H new HETATM 0 H61 FUC A 91 6.582 2.382 -7.139 1.00 0.00 H new HETATM 0 H5 FUC A 91 7.700 1.861 -9.271 1.00 0.00 H new HETATM 0 H4 FUC A 91 9.509 3.474 -9.282 1.00 0.00 H new HETATM 0 H3 FUC A 91 9.722 1.377 -10.600 1.00 0.00 H new HETATM 0 H2 FUC A 91 11.133 0.343 -8.090 1.00 0.00 H new