USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 274 hydrogens (24 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 Single : A 1 ASP N :NH3+ -162:sc= 1.13 (180deg=0.41) USER MOD Single : A 3 ASN : amide:sc= -0.445 K(o=-0.45,f=-2.4!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.733 K(o=-0.73,f=-6.8!) USER MOD Single : A 11 GLN : amide:sc= -0.372 X(o=-0.37,f=-0.43) USER MOD Single : A 12 ASN : amide:sc= -1.27 K(o=-1.3,f=-5!) USER MOD Single : A 19 GLN : amide:sc= -0.0933 K(o=-0.093,f=-0.92) USER MOD Single : A 24 GLN :FLIP amide:sc=-0.00423 F(o=-0.52,f=-0.0042) USER MOD Single : A 28 MET CE :methyl -99:sc= -1.61 (180deg=-3.86!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -82:sc= 1.4 USER MOD Single : A 39 FUC O2 : rot 31:sc= 0.0115 USER MOD Single : A 39 FUC O4 : rot 27:sc= 0.0481 USER MOD Single : A 40 NAG O3 : rot 180:sc= 0 USER MOD Single : A 40 NAG O4 : rot -159:sc= 1.22 USER MOD Single : A 40 NAG O6 : rot 180:sc= 0.902 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.602 11.323 -0.473 1.00 0.00 N ATOM 2 CA ASP A 1 -11.128 10.321 0.476 1.00 0.00 C ATOM 3 C ASP A 1 -9.840 9.672 -0.018 1.00 0.00 C ATOM 4 O ASP A 1 -9.638 9.505 -1.221 1.00 0.00 O ATOM 5 CB ASP A 1 -12.201 9.252 0.697 1.00 0.00 C ATOM 6 CG ASP A 1 -12.662 8.618 -0.601 1.00 0.00 C ATOM 7 OD1 ASP A 1 -13.015 9.368 -1.535 1.00 0.00 O ATOM 8 OD2 ASP A 1 -12.672 7.372 -0.682 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.280 11.955 -0.001 1.00 0.00 H new ATOM 0 H2 ASP A 1 -10.796 11.880 -0.822 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.068 10.850 -1.273 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.922 10.820 1.423 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -11.808 8.478 1.357 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -13.056 9.699 1.204 1.00 0.00 H new ATOM 13 N VAL A 2 -8.970 9.307 0.919 1.00 0.00 N ATOM 14 CA VAL A 2 -7.700 8.677 0.577 1.00 0.00 C ATOM 15 C VAL A 2 -7.710 7.194 0.933 1.00 0.00 C ATOM 16 O VAL A 2 -8.455 6.760 1.811 1.00 0.00 O ATOM 17 CB VAL A 2 -6.523 9.358 1.298 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.197 8.822 0.779 1.00 0.00 C ATOM 19 CG2 VAL A 2 -6.597 10.868 1.134 1.00 0.00 C ATOM 0 H VAL A 2 -9.121 9.437 1.919 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.570 8.790 -0.499 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.590 9.128 2.361 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.376 9.315 1.300 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.145 7.747 0.955 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.118 9.019 -0.290 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.757 11.332 1.651 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.556 11.121 0.075 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.531 11.235 1.559 1.00 0.00 H new ATOM 29 N ASN A 3 -6.876 6.421 0.243 1.00 0.00 N ATOM 30 CA ASN A 3 -6.788 4.987 0.485 1.00 0.00 C ATOM 31 C ASN A 3 -5.476 4.425 -0.053 1.00 0.00 C ATOM 32 O ASN A 3 -5.362 4.108 -1.236 1.00 0.00 O ATOM 33 CB ASN A 3 -7.970 4.266 -0.165 1.00 0.00 C ATOM 34 CG ASN A 3 -9.105 4.022 0.811 1.00 0.00 C ATOM 35 OD1 ASN A 3 -8.898 3.979 2.023 1.00 0.00 O ATOM 36 ND2 ASN A 3 -10.313 3.862 0.284 1.00 0.00 N ATOM 0 H ASN A 3 -6.252 6.765 -0.487 1.00 0.00 H new ATOM 0 HA ASN A 3 -6.819 4.822 1.562 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -8.336 4.858 -1.004 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -7.632 3.313 -0.571 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -11.116 3.696 0.890 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -10.438 3.906 -0.727 1.00 0.00 H new ATOM 43 N GLU A 4 -4.485 4.305 0.826 1.00 0.00 N ATOM 44 CA GLU A 4 -3.177 3.783 0.441 1.00 0.00 C ATOM 45 C GLU A 4 -2.665 2.784 1.474 1.00 0.00 C ATOM 46 O GLU A 4 -2.767 1.572 1.284 1.00 0.00 O ATOM 47 CB GLU A 4 -2.169 4.926 0.265 1.00 0.00 C ATOM 48 CG GLU A 4 -2.543 6.202 1.005 1.00 0.00 C ATOM 49 CD GLU A 4 -1.370 7.149 1.168 1.00 0.00 C ATOM 50 OE1 GLU A 4 -0.216 6.694 1.027 1.00 0.00 O ATOM 51 OE2 GLU A 4 -1.607 8.346 1.436 1.00 0.00 O ATOM 0 H GLU A 4 -4.563 4.562 1.810 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.289 3.266 -0.512 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.191 4.591 0.611 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.071 5.150 -0.797 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.342 6.710 0.465 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.936 5.945 1.988 1.00 0.00 H new ATOM 58 N CYS A 5 -2.114 3.300 2.567 1.00 0.00 N ATOM 59 CA CYS A 5 -1.586 2.452 3.630 1.00 0.00 C ATOM 60 C CYS A 5 -2.186 2.836 4.979 1.00 0.00 C ATOM 61 O CYS A 5 -1.605 3.621 5.728 1.00 0.00 O ATOM 62 CB CYS A 5 -0.061 2.553 3.687 1.00 0.00 C ATOM 63 SG CYS A 5 0.783 0.951 3.894 1.00 0.00 S ATOM 0 H CYS A 5 -2.021 4.301 2.740 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.863 1.421 3.409 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.296 3.024 2.771 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.219 3.208 4.512 1.00 0.00 H new ATOM 68 N ILE A 6 -3.353 2.277 5.281 1.00 0.00 N ATOM 69 CA ILE A 6 -4.033 2.560 6.539 1.00 0.00 C ATOM 70 C ILE A 6 -3.704 1.510 7.592 1.00 0.00 C ATOM 71 O ILE A 6 -3.003 1.788 8.565 1.00 0.00 O ATOM 72 CB ILE A 6 -5.558 2.627 6.350 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.910 3.525 5.163 1.00 0.00 C ATOM 74 CG2 ILE A 6 -6.229 3.128 7.620 1.00 0.00 C ATOM 75 CD1 ILE A 6 -5.490 4.966 5.349 1.00 0.00 C ATOM 0 H ILE A 6 -3.847 1.625 4.672 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.676 3.532 6.880 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.926 1.623 6.141 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.435 3.130 4.265 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.987 3.488 4.996 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.308 3.170 7.469 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -6.003 2.450 8.443 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.857 4.124 7.859 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.771 5.544 4.469 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.986 5.379 6.228 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.410 5.015 5.485 1.00 0.00 H new ATOM 87 N SER A 7 -4.215 0.302 7.391 1.00 0.00 N ATOM 88 CA SER A 7 -3.981 -0.794 8.320 1.00 0.00 C ATOM 89 C SER A 7 -3.192 -1.915 7.649 1.00 0.00 C ATOM 90 O SER A 7 -3.621 -3.069 7.635 1.00 0.00 O ATOM 91 CB SER A 7 -5.313 -1.330 8.843 1.00 0.00 C ATOM 92 OG SER A 7 -5.138 -2.048 10.052 1.00 0.00 O ATOM 0 H SER A 7 -4.796 0.057 6.589 1.00 0.00 H new ATOM 0 HA SER A 7 -3.394 -0.416 9.157 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.003 -0.502 9.006 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.766 -1.979 8.094 1.00 0.00 H new ATOM 0 HG SER A 7 -6.006 -2.378 10.365 1.00 0.00 H new ATOM 98 N ASN A 8 -2.035 -1.566 7.097 1.00 0.00 N ATOM 99 CA ASN A 8 -1.183 -2.542 6.424 1.00 0.00 C ATOM 100 C ASN A 8 -1.955 -3.275 5.327 1.00 0.00 C ATOM 101 O ASN A 8 -2.586 -4.301 5.582 1.00 0.00 O ATOM 102 CB ASN A 8 -0.632 -3.546 7.438 1.00 0.00 C ATOM 103 CG ASN A 8 0.272 -4.577 6.805 1.00 0.00 C ATOM 104 OD1 ASN A 8 0.507 -4.562 5.597 1.00 0.00 O ATOM 105 ND2 ASN A 8 0.783 -5.480 7.626 1.00 0.00 N ATOM 0 H ASN A 8 -1.665 -0.615 7.102 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.353 -2.009 5.961 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.080 -3.010 8.211 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.463 -4.051 7.931 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.402 -6.206 7.264 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.558 -5.450 8.620 1.00 0.00 H new ATOM 112 N PRO A 9 -1.916 -2.755 4.087 1.00 0.00 N ATOM 113 CA PRO A 9 -2.617 -3.368 2.953 1.00 0.00 C ATOM 114 C PRO A 9 -2.037 -4.727 2.578 1.00 0.00 C ATOM 115 O PRO A 9 -2.741 -5.588 2.047 1.00 0.00 O ATOM 116 CB PRO A 9 -2.410 -2.367 1.813 1.00 0.00 C ATOM 117 CG PRO A 9 -1.188 -1.603 2.190 1.00 0.00 C ATOM 118 CD PRO A 9 -1.190 -1.534 3.692 1.00 0.00 C ATOM 0 HA PRO A 9 -3.665 -3.558 3.183 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.278 -2.877 0.859 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.271 -1.707 1.706 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.289 -2.099 1.823 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.202 -0.604 1.753 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.177 -1.520 4.095 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.689 -0.635 4.053 1.00 0.00 H new ATOM 126 N CYS A 10 -0.751 -4.917 2.857 1.00 0.00 N ATOM 127 CA CYS A 10 -0.082 -6.177 2.544 1.00 0.00 C ATOM 128 C CYS A 10 -0.814 -7.354 3.180 1.00 0.00 C ATOM 129 O CYS A 10 -1.220 -7.292 4.341 1.00 0.00 O ATOM 130 CB CYS A 10 1.373 -6.144 3.020 1.00 0.00 C ATOM 131 SG CYS A 10 2.272 -4.619 2.583 1.00 0.00 S ATOM 0 H CYS A 10 -0.153 -4.218 3.297 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.096 -6.306 1.462 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.391 -6.265 4.103 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.901 -6.998 2.595 1.00 0.00 H new ATOM 136 N GLN A 11 -0.988 -8.420 2.408 1.00 0.00 N ATOM 137 CA GLN A 11 -1.682 -9.609 2.889 1.00 0.00 C ATOM 138 C GLN A 11 -0.695 -10.714 3.254 1.00 0.00 C ATOM 139 O GLN A 11 -0.994 -11.900 3.105 1.00 0.00 O ATOM 140 CB GLN A 11 -2.658 -10.113 1.823 1.00 0.00 C ATOM 141 CG GLN A 11 -4.096 -9.685 2.066 1.00 0.00 C ATOM 142 CD GLN A 11 -4.598 -10.081 3.440 1.00 0.00 C ATOM 143 OE1 GLN A 11 -4.754 -9.238 4.323 1.00 0.00 O ATOM 144 NE2 GLN A 11 -4.855 -11.371 3.628 1.00 0.00 N ATOM 0 H GLN A 11 -0.658 -8.486 1.445 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.236 -9.337 3.788 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.338 -9.747 0.847 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.613 -11.201 1.786 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.173 -8.604 1.953 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.737 -10.132 1.306 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.711 -12.036 2.868 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.196 -11.697 4.533 1.00 0.00 H new ATOM 153 N ASN A 12 0.482 -10.325 3.732 1.00 0.00 N ATOM 154 CA ASN A 12 1.502 -11.295 4.111 1.00 0.00 C ATOM 155 C ASN A 12 2.333 -10.810 5.299 1.00 0.00 C ATOM 156 O ASN A 12 3.392 -11.367 5.590 1.00 0.00 O ATOM 157 CB ASN A 12 2.413 -11.585 2.918 1.00 0.00 C ATOM 158 CG ASN A 12 1.930 -12.753 2.095 1.00 0.00 C ATOM 159 OD1 ASN A 12 1.058 -13.512 2.517 1.00 0.00 O ATOM 160 ND2 ASN A 12 2.500 -12.903 0.910 1.00 0.00 N ATOM 0 H ASN A 12 0.752 -9.351 3.866 1.00 0.00 H new ATOM 0 HA ASN A 12 0.994 -12.210 4.415 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.472 -10.699 2.286 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.422 -11.789 3.276 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.220 -13.674 0.303 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.219 -12.248 0.603 1.00 0.00 H new ATOM 167 N ASP A 13 1.854 -9.773 5.984 1.00 0.00 N ATOM 168 CA ASP A 13 2.563 -9.225 7.135 1.00 0.00 C ATOM 169 C ASP A 13 3.852 -8.552 6.687 1.00 0.00 C ATOM 170 O ASP A 13 4.908 -8.729 7.294 1.00 0.00 O ATOM 171 CB ASP A 13 2.869 -10.325 8.155 1.00 0.00 C ATOM 172 CG ASP A 13 2.730 -9.842 9.585 1.00 0.00 C ATOM 173 OD1 ASP A 13 1.849 -8.994 9.842 1.00 0.00 O ATOM 174 OD2 ASP A 13 3.502 -10.310 10.448 1.00 0.00 O ATOM 0 H ASP A 13 0.980 -9.297 5.761 1.00 0.00 H new ATOM 0 HA ASP A 13 1.923 -8.482 7.611 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.195 -11.166 7.991 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.883 -10.693 7.996 1.00 0.00 H new ATOM 179 N ALA A 14 3.752 -7.787 5.608 1.00 0.00 N ATOM 180 CA ALA A 14 4.899 -7.087 5.053 1.00 0.00 C ATOM 181 C ALA A 14 5.052 -5.698 5.663 1.00 0.00 C ATOM 182 O ALA A 14 4.250 -5.283 6.498 1.00 0.00 O ATOM 183 CB ALA A 14 4.756 -6.994 3.545 1.00 0.00 C ATOM 0 H ALA A 14 2.882 -7.636 5.098 1.00 0.00 H new ATOM 0 HA ALA A 14 5.799 -7.651 5.297 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.616 -6.469 3.130 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.704 -7.997 3.122 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.845 -6.449 3.299 1.00 0.00 H new ATOM 189 N THR A 15 6.090 -4.985 5.237 1.00 0.00 N ATOM 190 CA THR A 15 6.354 -3.640 5.738 1.00 0.00 C ATOM 191 C THR A 15 5.843 -2.586 4.758 1.00 0.00 C ATOM 192 O THR A 15 5.887 -2.780 3.544 1.00 0.00 O ATOM 193 CB THR A 15 7.854 -3.449 5.976 1.00 0.00 C ATOM 194 OG1 THR A 15 8.332 -4.364 6.946 1.00 0.00 O ATOM 195 CG2 THR A 15 8.214 -2.056 6.448 1.00 0.00 C ATOM 0 H THR A 15 6.763 -5.316 4.546 1.00 0.00 H new ATOM 0 HA THR A 15 5.825 -3.518 6.683 1.00 0.00 H new ATOM 0 HB THR A 15 8.321 -3.621 5.006 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.292 -1.990 6.597 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.906 -1.327 5.699 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.704 -1.847 7.388 1.00 0.00 H new ATOM 202 N CYS A 16 5.363 -1.468 5.295 1.00 0.00 N ATOM 203 CA CYS A 16 4.848 -0.382 4.468 1.00 0.00 C ATOM 204 C CYS A 16 5.821 0.794 4.454 1.00 0.00 C ATOM 205 O CYS A 16 6.379 1.162 5.487 1.00 0.00 O ATOM 206 CB CYS A 16 3.481 0.078 4.981 1.00 0.00 C ATOM 207 SG CYS A 16 2.748 1.446 4.026 1.00 0.00 S ATOM 0 H CYS A 16 5.320 -1.291 6.299 1.00 0.00 H new ATOM 0 HA CYS A 16 4.737 -0.754 3.450 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.796 -0.769 4.966 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.581 0.388 6.021 1.00 0.00 H new ATOM 212 N LEU A 17 6.020 1.377 3.276 1.00 0.00 N ATOM 213 CA LEU A 17 6.928 2.511 3.131 1.00 0.00 C ATOM 214 C LEU A 17 6.283 3.626 2.314 1.00 0.00 C ATOM 215 O LEU A 17 5.942 3.437 1.146 1.00 0.00 O ATOM 216 CB LEU A 17 8.231 2.064 2.466 1.00 0.00 C ATOM 217 CG LEU A 17 9.492 2.758 2.982 1.00 0.00 C ATOM 218 CD1 LEU A 17 9.358 4.268 2.863 1.00 0.00 C ATOM 219 CD2 LEU A 17 9.767 2.358 4.423 1.00 0.00 C ATOM 0 H LEU A 17 5.567 1.085 2.410 1.00 0.00 H new ATOM 0 HA LEU A 17 7.148 2.897 4.126 1.00 0.00 H new ATOM 0 HB2 LEU A 17 8.343 0.989 2.607 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.152 2.238 1.393 1.00 0.00 H new ATOM 0 HG LEU A 17 10.335 2.440 2.369 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.265 4.744 3.235 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.209 4.539 1.818 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.504 4.605 3.451 1.00 0.00 H new ATOM 0 HD21 LEU A 17 10.668 2.861 4.775 1.00 0.00 H new ATOM 0 HD22 LEU A 17 8.922 2.647 5.048 1.00 0.00 H new ATOM 0 HD23 LEU A 17 9.908 1.279 4.480 1.00 0.00 H new ATOM 231 N ASP A 18 6.122 4.789 2.936 1.00 0.00 N ATOM 232 CA ASP A 18 5.522 5.936 2.269 1.00 0.00 C ATOM 233 C ASP A 18 6.451 6.486 1.192 1.00 0.00 C ATOM 234 O ASP A 18 7.592 6.852 1.471 1.00 0.00 O ATOM 235 CB ASP A 18 5.201 7.029 3.291 1.00 0.00 C ATOM 236 CG ASP A 18 6.368 7.324 4.214 1.00 0.00 C ATOM 237 OD1 ASP A 18 7.476 6.808 3.956 1.00 0.00 O ATOM 238 OD2 ASP A 18 6.174 8.074 5.193 1.00 0.00 O ATOM 0 H ASP A 18 6.399 4.961 3.902 1.00 0.00 H new ATOM 0 HA ASP A 18 4.598 5.609 1.791 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.918 7.941 2.766 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.340 6.724 3.886 1.00 0.00 H new ATOM 243 N GLN A 19 5.953 6.543 -0.039 1.00 0.00 N ATOM 244 CA GLN A 19 6.740 7.048 -1.158 1.00 0.00 C ATOM 245 C GLN A 19 6.443 8.522 -1.412 1.00 0.00 C ATOM 246 O GLN A 19 7.233 9.396 -1.055 1.00 0.00 O ATOM 247 CB GLN A 19 6.456 6.228 -2.420 1.00 0.00 C ATOM 248 CG GLN A 19 7.685 5.533 -2.982 1.00 0.00 C ATOM 249 CD GLN A 19 8.473 6.417 -3.928 1.00 0.00 C ATOM 250 OE1 GLN A 19 7.903 7.083 -4.792 1.00 0.00 O ATOM 251 NE2 GLN A 19 9.792 6.427 -3.770 1.00 0.00 N ATOM 0 H GLN A 19 5.009 6.246 -0.287 1.00 0.00 H new ATOM 0 HA GLN A 19 7.795 6.951 -0.902 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.697 5.479 -2.194 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.039 6.884 -3.184 1.00 0.00 H new ATOM 0 HG2 GLN A 19 8.329 5.222 -2.160 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.378 4.628 -3.507 1.00 0.00 H new ATOM 0 HE21 GLN A 19 10.223 5.859 -3.040 1.00 0.00 H new ATOM 0 HE22 GLN A 19 10.374 7.003 -4.378 1.00 0.00 H new ATOM 260 N ILE A 20 5.299 8.789 -2.031 1.00 0.00 N ATOM 261 CA ILE A 20 4.896 10.157 -2.334 1.00 0.00 C ATOM 262 C ILE A 20 3.385 10.323 -2.223 1.00 0.00 C ATOM 263 O ILE A 20 2.898 11.280 -1.621 1.00 0.00 O ATOM 264 CB ILE A 20 5.343 10.577 -3.748 1.00 0.00 C ATOM 265 CG1 ILE A 20 6.808 10.202 -3.980 1.00 0.00 C ATOM 266 CG2 ILE A 20 5.135 12.071 -3.947 1.00 0.00 C ATOM 267 CD1 ILE A 20 7.281 10.459 -5.393 1.00 0.00 C ATOM 0 H ILE A 20 4.634 8.077 -2.333 1.00 0.00 H new ATOM 0 HA ILE A 20 5.385 10.798 -1.601 1.00 0.00 H new ATOM 0 HB ILE A 20 4.733 10.044 -4.477 1.00 0.00 H new ATOM 0 HG12 ILE A 20 7.433 10.766 -3.288 1.00 0.00 H new ATOM 0 HG13 ILE A 20 6.946 9.146 -3.746 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.455 12.353 -4.950 1.00 0.00 H new ATOM 0 HG22 ILE A 20 4.079 12.311 -3.822 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.721 12.621 -3.211 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.328 10.170 -5.484 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.681 9.874 -6.090 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.176 11.519 -5.625 1.00 0.00 H new ATOM 279 N GLY A 21 2.652 9.388 -2.809 1.00 0.00 N ATOM 280 CA GLY A 21 1.201 9.448 -2.769 1.00 0.00 C ATOM 281 C GLY A 21 0.557 8.077 -2.673 1.00 0.00 C ATOM 282 O GLY A 21 -0.446 7.905 -1.980 1.00 0.00 O ATOM 0 H GLY A 21 3.034 8.587 -3.312 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.890 10.051 -1.915 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.838 9.953 -3.664 1.00 0.00 H new ATOM 286 N GLU A 22 1.128 7.101 -3.371 1.00 0.00 N ATOM 287 CA GLU A 22 0.595 5.743 -3.360 1.00 0.00 C ATOM 288 C GLU A 22 1.217 4.921 -2.237 1.00 0.00 C ATOM 289 O GLU A 22 2.069 5.408 -1.494 1.00 0.00 O ATOM 290 CB GLU A 22 0.851 5.062 -4.706 1.00 0.00 C ATOM 291 CG GLU A 22 0.446 5.905 -5.904 1.00 0.00 C ATOM 292 CD GLU A 22 1.370 5.714 -7.091 1.00 0.00 C ATOM 293 OE1 GLU A 22 2.569 6.041 -6.969 1.00 0.00 O ATOM 294 OE2 GLU A 22 0.895 5.237 -8.142 1.00 0.00 O ATOM 0 H GLU A 22 1.958 7.224 -3.951 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.480 5.804 -3.188 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.911 4.820 -4.785 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.306 4.119 -4.736 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.572 5.649 -6.196 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.441 6.957 -5.618 1.00 0.00 H new ATOM 301 N PHE A 23 0.781 3.671 -2.116 1.00 0.00 N ATOM 302 CA PHE A 23 1.290 2.778 -1.082 1.00 0.00 C ATOM 303 C PHE A 23 2.336 1.825 -1.648 1.00 0.00 C ATOM 304 O PHE A 23 2.329 1.514 -2.838 1.00 0.00 O ATOM 305 CB PHE A 23 0.144 1.983 -0.459 1.00 0.00 C ATOM 306 CG PHE A 23 -0.645 1.197 -1.461 1.00 0.00 C ATOM 307 CD1 PHE A 23 -1.719 1.772 -2.119 1.00 0.00 C ATOM 308 CD2 PHE A 23 -0.312 -0.117 -1.746 1.00 0.00 C ATOM 309 CE1 PHE A 23 -2.450 1.049 -3.044 1.00 0.00 C ATOM 310 CE2 PHE A 23 -1.038 -0.845 -2.669 1.00 0.00 C ATOM 311 CZ PHE A 23 -2.109 -0.261 -3.319 1.00 0.00 C ATOM 0 H PHE A 23 0.075 3.253 -2.723 1.00 0.00 H new ATOM 0 HA PHE A 23 1.763 3.388 -0.312 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.548 1.302 0.290 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.524 2.669 0.062 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.989 2.796 -1.908 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.524 -0.578 -1.241 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.286 1.508 -3.551 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -0.769 -1.869 -2.882 1.00 0.00 H new ATOM 0 HZ PHE A 23 -2.678 -0.828 -4.041 1.00 0.00 H new ATOM 321 N GLN A 24 3.233 1.362 -0.784 1.00 0.00 N ATOM 322 CA GLN A 24 4.285 0.439 -1.195 1.00 0.00 C ATOM 323 C GLN A 24 4.380 -0.738 -0.230 1.00 0.00 C ATOM 324 O GLN A 24 4.757 -0.573 0.931 1.00 0.00 O ATOM 325 CB GLN A 24 5.631 1.165 -1.268 1.00 0.00 C ATOM 326 CG GLN A 24 6.579 0.584 -2.303 1.00 0.00 C ATOM 327 CD GLN A 24 8.035 0.829 -1.961 1.00 0.00 C ATOM 328 OE1 GLN A 24 8.719 -0.214 -1.505 1.00 0.00 O flip ATOM 329 NE2 GLN A 24 8.541 1.942 -2.106 1.00 0.00 N flip ATOM 0 H GLN A 24 3.253 1.611 0.205 1.00 0.00 H new ATOM 0 HA GLN A 24 4.034 0.057 -2.184 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.456 2.216 -1.497 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.108 1.128 -0.289 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.405 -0.489 -2.388 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.360 1.021 -3.277 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.978 2.716 -2.460 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.523 2.090 -1.873 1.00 0.00 H new ATOM 338 N CYS A 25 4.033 -1.925 -0.716 1.00 0.00 N ATOM 339 CA CYS A 25 4.075 -3.129 0.105 1.00 0.00 C ATOM 340 C CYS A 25 5.437 -3.809 0.009 1.00 0.00 C ATOM 341 O CYS A 25 5.788 -4.375 -1.027 1.00 0.00 O ATOM 342 CB CYS A 25 2.973 -4.102 -0.324 1.00 0.00 C ATOM 343 SG CYS A 25 1.516 -4.106 0.770 1.00 0.00 S ATOM 0 H CYS A 25 3.720 -2.079 -1.674 1.00 0.00 H new ATOM 0 HA CYS A 25 3.910 -2.837 1.142 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.654 -3.850 -1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.388 -5.109 -0.363 1.00 0.00 H new ATOM 348 N ILE A 26 6.198 -3.755 1.097 1.00 0.00 N ATOM 349 CA ILE A 26 7.520 -4.369 1.137 1.00 0.00 C ATOM 350 C ILE A 26 7.467 -5.726 1.832 1.00 0.00 C ATOM 351 O ILE A 26 7.617 -5.817 3.050 1.00 0.00 O ATOM 352 CB ILE A 26 8.540 -3.470 1.864 1.00 0.00 C ATOM 353 CG1 ILE A 26 8.496 -2.050 1.297 1.00 0.00 C ATOM 354 CG2 ILE A 26 9.940 -4.053 1.743 1.00 0.00 C ATOM 355 CD1 ILE A 26 9.481 -1.107 1.952 1.00 0.00 C ATOM 0 H ILE A 26 5.922 -3.292 1.963 1.00 0.00 H new ATOM 0 HA ILE A 26 7.841 -4.501 0.104 1.00 0.00 H new ATOM 0 HB ILE A 26 8.276 -3.426 2.921 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.699 -2.088 0.227 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.489 -1.651 1.416 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.649 -3.407 2.261 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.960 -5.047 2.190 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.215 -4.123 0.691 1.00 0.00 H new ATOM 0 HD11 ILE A 26 9.394 -0.119 1.500 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.265 -1.039 3.018 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.494 -1.483 1.810 1.00 0.00 H new ATOM 367 N CYS A 27 7.251 -6.777 1.048 1.00 0.00 N ATOM 368 CA CYS A 27 7.176 -8.131 1.587 1.00 0.00 C ATOM 369 C CYS A 27 8.510 -8.854 1.440 1.00 0.00 C ATOM 370 O CYS A 27 9.496 -8.275 0.984 1.00 0.00 O ATOM 371 CB CYS A 27 6.071 -8.926 0.885 1.00 0.00 C ATOM 372 SG CYS A 27 6.124 -8.834 -0.934 1.00 0.00 S ATOM 0 H CYS A 27 7.125 -6.718 0.038 1.00 0.00 H new ATOM 0 HA CYS A 27 6.940 -8.056 2.649 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.143 -9.971 1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.103 -8.561 1.228 1.00 0.00 H new ATOM 377 N MET A 28 8.533 -10.125 1.832 1.00 0.00 N ATOM 378 CA MET A 28 9.745 -10.935 1.749 1.00 0.00 C ATOM 379 C MET A 28 10.357 -10.868 0.350 1.00 0.00 C ATOM 380 O MET A 28 9.732 -10.372 -0.587 1.00 0.00 O ATOM 381 CB MET A 28 9.433 -12.388 2.116 1.00 0.00 C ATOM 382 CG MET A 28 10.159 -12.869 3.362 1.00 0.00 C ATOM 383 SD MET A 28 10.639 -14.604 3.261 1.00 0.00 S ATOM 384 CE MET A 28 12.412 -14.477 3.483 1.00 0.00 C ATOM 0 H MET A 28 7.724 -10.617 2.211 1.00 0.00 H new ATOM 0 HA MET A 28 10.470 -10.534 2.457 1.00 0.00 H new ATOM 0 HB2 MET A 28 8.359 -12.493 2.268 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.701 -13.031 1.278 1.00 0.00 H new ATOM 0 HG2 MET A 28 11.049 -12.259 3.518 1.00 0.00 H new ATOM 0 HG3 MET A 28 9.517 -12.724 4.231 1.00 0.00 H new ATOM 0 HE1 MET A 28 12.904 -14.519 2.511 1.00 0.00 H new ATOM 0 HE2 MET A 28 12.651 -13.532 3.970 1.00 0.00 H new ATOM 0 HE3 MET A 28 12.761 -15.303 4.103 1.00 0.00 H new ATOM 394 N PRO A 29 11.596 -11.369 0.192 1.00 0.00 N ATOM 395 CA PRO A 29 12.292 -11.364 -1.094 1.00 0.00 C ATOM 396 C PRO A 29 11.872 -12.526 -1.988 1.00 0.00 C ATOM 397 O PRO A 29 11.708 -13.653 -1.522 1.00 0.00 O ATOM 398 CB PRO A 29 13.751 -11.504 -0.684 1.00 0.00 C ATOM 399 CG PRO A 29 13.711 -12.324 0.560 1.00 0.00 C ATOM 400 CD PRO A 29 12.417 -11.979 1.256 1.00 0.00 C ATOM 0 HA PRO A 29 12.076 -10.471 -1.680 1.00 0.00 H new ATOM 0 HB2 PRO A 29 14.337 -11.992 -1.463 1.00 0.00 H new ATOM 0 HB3 PRO A 29 14.208 -10.531 -0.504 1.00 0.00 H new ATOM 0 HG2 PRO A 29 13.754 -13.388 0.326 1.00 0.00 H new ATOM 0 HG3 PRO A 29 14.566 -12.103 1.198 1.00 0.00 H new ATOM 0 HD2 PRO A 29 11.938 -12.865 1.672 1.00 0.00 H new ATOM 0 HD3 PRO A 29 12.579 -11.287 2.082 1.00 0.00 H new ATOM 408 N GLY A 30 11.702 -12.244 -3.275 1.00 0.00 N ATOM 409 CA GLY A 30 11.304 -13.276 -4.213 1.00 0.00 C ATOM 410 C GLY A 30 9.820 -13.582 -4.152 1.00 0.00 C ATOM 411 O GLY A 30 9.390 -14.675 -4.522 1.00 0.00 O ATOM 0 H GLY A 30 11.833 -11.319 -3.685 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.565 -12.963 -5.224 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.867 -14.186 -4.006 1.00 0.00 H new ATOM 415 N TYR A 31 9.035 -12.616 -3.685 1.00 0.00 N ATOM 416 CA TYR A 31 7.591 -12.790 -3.579 1.00 0.00 C ATOM 417 C TYR A 31 6.897 -12.335 -4.859 1.00 0.00 C ATOM 418 O TYR A 31 7.552 -11.956 -5.830 1.00 0.00 O ATOM 419 CB TYR A 31 7.047 -12.010 -2.379 1.00 0.00 C ATOM 420 CG TYR A 31 7.000 -12.816 -1.098 1.00 0.00 C ATOM 421 CD1 TYR A 31 7.980 -13.759 -0.807 1.00 0.00 C ATOM 422 CD2 TYR A 31 5.973 -12.634 -0.179 1.00 0.00 C ATOM 423 CE1 TYR A 31 7.936 -14.496 0.361 1.00 0.00 C ATOM 424 CE2 TYR A 31 5.924 -13.366 0.991 1.00 0.00 C ATOM 425 CZ TYR A 31 6.908 -14.296 1.257 1.00 0.00 C ATOM 426 OH TYR A 31 6.861 -15.028 2.421 1.00 0.00 O ATOM 0 H TYR A 31 9.374 -11.706 -3.374 1.00 0.00 H new ATOM 0 HA TYR A 31 7.385 -13.850 -3.433 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.667 -11.128 -2.220 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.043 -11.656 -2.612 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.788 -13.918 -1.505 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.200 -11.908 -0.384 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.704 -15.226 0.571 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.119 -13.211 1.694 1.00 0.00 H new ATOM 0 HH TYR A 31 6.074 -14.764 2.942 1.00 0.00 H new ATOM 436 N GLU A 32 5.569 -12.376 -4.854 1.00 0.00 N ATOM 437 CA GLU A 32 4.791 -11.969 -6.019 1.00 0.00 C ATOM 438 C GLU A 32 3.435 -11.405 -5.605 1.00 0.00 C ATOM 439 O GLU A 32 3.126 -11.314 -4.417 1.00 0.00 O ATOM 440 CB GLU A 32 4.595 -13.154 -6.967 1.00 0.00 C ATOM 441 CG GLU A 32 5.868 -13.581 -7.677 1.00 0.00 C ATOM 442 CD GLU A 32 5.710 -14.894 -8.419 1.00 0.00 C ATOM 443 OE1 GLU A 32 4.928 -15.749 -7.952 1.00 0.00 O ATOM 444 OE2 GLU A 32 6.367 -15.066 -9.467 1.00 0.00 O ATOM 0 H GLU A 32 5.010 -12.686 -4.059 1.00 0.00 H new ATOM 0 HA GLU A 32 5.345 -11.185 -6.535 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.203 -14.000 -6.402 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.844 -12.892 -7.712 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.165 -12.804 -8.381 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.672 -13.675 -6.947 1.00 0.00 H new ATOM 451 N GLY A 33 2.629 -11.031 -6.594 1.00 0.00 N ATOM 452 CA GLY A 33 1.315 -10.482 -6.315 1.00 0.00 C ATOM 453 C GLY A 33 1.287 -8.968 -6.404 1.00 0.00 C ATOM 454 O GLY A 33 2.320 -8.333 -6.613 1.00 0.00 O ATOM 0 H GLY A 33 2.863 -11.099 -7.584 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.594 -10.897 -7.019 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.000 -10.790 -5.318 1.00 0.00 H new ATOM 458 N VAL A 34 0.101 -8.390 -6.243 1.00 0.00 N ATOM 459 CA VAL A 34 -0.057 -6.943 -6.304 1.00 0.00 C ATOM 460 C VAL A 34 0.118 -6.316 -4.926 1.00 0.00 C ATOM 461 O VAL A 34 0.852 -5.341 -4.764 1.00 0.00 O ATOM 462 CB VAL A 34 -1.438 -6.551 -6.864 1.00 0.00 C ATOM 463 CG1 VAL A 34 -1.519 -5.048 -7.087 1.00 0.00 C ATOM 464 CG2 VAL A 34 -1.726 -7.305 -8.153 1.00 0.00 C ATOM 0 H VAL A 34 -0.764 -8.902 -6.069 1.00 0.00 H new ATOM 0 HA VAL A 34 0.716 -6.567 -6.974 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.197 -6.827 -6.132 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.502 -4.791 -7.483 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.363 -4.531 -6.140 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.751 -4.744 -7.798 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.705 -7.015 -8.533 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.963 -7.064 -8.894 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.716 -8.377 -7.957 1.00 0.00 H new ATOM 474 N TYR A 35 -0.558 -6.886 -3.933 1.00 0.00 N ATOM 475 CA TYR A 35 -0.472 -6.387 -2.567 1.00 0.00 C ATOM 476 C TYR A 35 0.480 -7.242 -1.737 1.00 0.00 C ATOM 477 O TYR A 35 0.324 -7.365 -0.522 1.00 0.00 O ATOM 478 CB TYR A 35 -1.858 -6.367 -1.918 1.00 0.00 C ATOM 479 CG TYR A 35 -2.578 -5.046 -2.071 1.00 0.00 C ATOM 480 CD1 TYR A 35 -2.616 -4.393 -3.296 1.00 0.00 C ATOM 481 CD2 TYR A 35 -3.216 -4.450 -0.991 1.00 0.00 C ATOM 482 CE1 TYR A 35 -3.269 -3.184 -3.441 1.00 0.00 C ATOM 483 CE2 TYR A 35 -3.873 -3.242 -1.127 1.00 0.00 C ATOM 484 CZ TYR A 35 -3.896 -2.614 -2.354 1.00 0.00 C ATOM 485 OH TYR A 35 -4.549 -1.410 -2.494 1.00 0.00 O ATOM 0 H TYR A 35 -1.171 -7.693 -4.050 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.083 -5.369 -2.602 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.467 -7.157 -2.357 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.757 -6.596 -0.857 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -2.127 -4.838 -4.150 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -3.198 -4.939 -0.028 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -3.288 -2.689 -4.400 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -4.365 -2.793 -0.277 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.901 -0.677 -2.435 1.00 0.00 H new ATOM 495 N CYS A 36 1.467 -7.834 -2.404 1.00 0.00 N ATOM 496 CA CYS A 36 2.447 -8.679 -1.732 1.00 0.00 C ATOM 497 C CYS A 36 1.764 -9.847 -1.024 1.00 0.00 C ATOM 498 O CYS A 36 1.986 -10.087 0.163 1.00 0.00 O ATOM 499 CB CYS A 36 3.261 -7.854 -0.732 1.00 0.00 C ATOM 500 SG CYS A 36 4.873 -7.297 -1.372 1.00 0.00 S ATOM 0 H CYS A 36 1.609 -7.743 -3.410 1.00 0.00 H new ATOM 0 HA CYS A 36 3.122 -9.085 -2.485 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.678 -6.982 -0.436 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.424 -8.449 0.167 1.00 0.00 H new ATOM 505 N GLU A 37 0.933 -10.572 -1.764 1.00 0.00 N ATOM 506 CA GLU A 37 0.217 -11.716 -1.212 1.00 0.00 C ATOM 507 C GLU A 37 0.688 -13.016 -1.861 1.00 0.00 C ATOM 508 O GLU A 37 0.724 -14.065 -1.218 1.00 0.00 O ATOM 509 CB GLU A 37 -1.292 -11.542 -1.411 1.00 0.00 C ATOM 510 CG GLU A 37 -2.111 -12.768 -1.036 1.00 0.00 C ATOM 511 CD GLU A 37 -1.930 -13.169 0.415 1.00 0.00 C ATOM 512 OE1 GLU A 37 -0.771 -13.356 0.840 1.00 0.00 O ATOM 513 OE2 GLU A 37 -2.948 -13.299 1.126 1.00 0.00 O ATOM 0 H GLU A 37 0.738 -10.388 -2.748 1.00 0.00 H new ATOM 0 HA GLU A 37 0.429 -11.770 -0.144 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.631 -10.695 -0.815 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.484 -11.295 -2.455 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.166 -12.567 -1.225 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.825 -13.601 -1.678 1.00 0.00 H new ATOM 520 N ILE A 38 1.048 -12.939 -3.138 1.00 0.00 N ATOM 521 CA ILE A 38 1.516 -14.109 -3.872 1.00 0.00 C ATOM 522 C ILE A 38 3.030 -14.261 -3.754 1.00 0.00 C ATOM 523 O ILE A 38 3.631 -15.116 -4.404 1.00 0.00 O ATOM 524 CB ILE A 38 1.136 -14.028 -5.362 1.00 0.00 C ATOM 525 CG1 ILE A 38 -0.346 -13.681 -5.514 1.00 0.00 C ATOM 526 CG2 ILE A 38 1.452 -15.342 -6.062 1.00 0.00 C ATOM 527 CD1 ILE A 38 -1.275 -14.725 -4.935 1.00 0.00 C ATOM 0 H ILE A 38 1.025 -12.079 -3.686 1.00 0.00 H new ATOM 0 HA ILE A 38 1.029 -14.977 -3.427 1.00 0.00 H new ATOM 0 HB ILE A 38 1.725 -13.239 -5.830 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.539 -12.725 -5.027 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.573 -13.551 -6.572 1.00 0.00 H new ATOM 0 HG21 ILE A 38 1.178 -15.269 -7.114 1.00 0.00 H new ATOM 0 HG22 ILE A 38 2.518 -15.551 -5.979 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.886 -16.148 -5.595 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -2.309 -14.412 -5.079 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.111 -15.678 -5.439 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.075 -14.839 -3.869 1.00 0.00 H new TER 539 ILE A 38 HETATM 540 C1 FUC A 39 9.699 -4.588 6.945 1.00 0.00 C HETATM 541 C2 FUC A 39 10.126 -5.199 8.277 1.00 0.00 C HETATM 542 C3 FUC A 39 9.441 -6.547 8.475 1.00 0.00 C HETATM 543 C4 FUC A 39 9.716 -7.443 7.273 1.00 0.00 C HETATM 544 C5 FUC A 39 9.303 -6.732 5.988 1.00 0.00 C HETATM 545 C6 FUC A 39 9.626 -7.543 4.747 1.00 0.00 C HETATM 546 O2 FUC A 39 9.777 -4.325 9.339 1.00 0.00 O HETATM 547 O3 FUC A 39 9.942 -7.173 9.673 1.00 0.00 O HETATM 548 O4 FUC A 39 11.098 -7.764 7.221 1.00 0.00 O HETATM 549 O5 FUC A 39 10.003 -5.478 5.870 1.00 0.00 O HETATM 0 HO4 FUC A 39 11.477 -7.728 8.124 1.00 0.00 H new HETATM 0 HO2 FUC A 39 8.970 -3.823 9.098 1.00 0.00 H new HETATM 0 H63 FUC A 39 10.700 -7.724 4.700 1.00 0.00 H new HETATM 0 H62 FUC A 39 9.099 -8.496 4.788 1.00 0.00 H new HETATM 0 H61 FUC A 39 9.312 -6.992 3.860 1.00 0.00 H new HETATM 0 H5 FUC A 39 8.225 -6.587 6.052 1.00 0.00 H new HETATM 0 H4 FUC A 39 9.137 -8.361 7.373 1.00 0.00 H new HETATM 0 H3 FUC A 39 8.366 -6.395 8.571 1.00 0.00 H new HETATM 0 H2 FUC A 39 11.206 -5.346 8.271 1.00 0.00 H new HETATM 560 C1 NAG A 40 9.011 -7.866 10.428 1.00 0.00 C HETATM 561 C2 NAG A 40 9.683 -8.443 11.670 1.00 0.00 C HETATM 562 C3 NAG A 40 8.645 -9.127 12.554 1.00 0.00 C HETATM 563 C4 NAG A 40 7.508 -8.160 12.861 1.00 0.00 C HETATM 564 C5 NAG A 40 6.937 -7.594 11.564 1.00 0.00 C HETATM 565 C6 NAG A 40 5.862 -6.554 11.812 1.00 0.00 C HETATM 566 C7 NAG A 40 11.927 -9.311 11.783 1.00 0.00 C HETATM 567 C8 NAG A 40 12.950 -10.326 11.300 1.00 0.00 C HETATM 568 N2 NAG A 40 10.699 -9.401 11.279 1.00 0.00 N HETATM 569 O3 NAG A 40 9.254 -9.547 13.767 1.00 0.00 O HETATM 570 O4 NAG A 40 6.485 -8.840 13.573 1.00 0.00 O HETATM 571 O5 NAG A 40 7.977 -6.952 10.804 1.00 0.00 O HETATM 572 O6 NAG A 40 4.806 -7.085 12.600 1.00 0.00 O HETATM 573 O7 NAG A 40 12.257 -8.441 12.588 1.00 0.00 O HETATM 0 HO6 NAG A 40 4.127 -6.393 12.746 1.00 0.00 H new HETATM 0 HO4 NAG A 40 5.641 -8.351 13.480 1.00 0.00 H new HETATM 0 HO3 NAG A 40 8.585 -9.985 14.334 1.00 0.00 H new HETATM 0 HN2 NAG A 40 10.472 -10.144 10.618 1.00 0.00 H new HETATM 0 H83 NAG A 40 12.608 -11.332 11.544 1.00 0.00 H new HETATM 0 H82 NAG A 40 13.071 -10.236 10.220 1.00 0.00 H new HETATM 0 H81 NAG A 40 13.906 -10.140 11.789 1.00 0.00 H new HETATM 0 H62 NAG A 40 6.297 -5.691 12.316 1.00 0.00 H new HETATM 0 H61 NAG A 40 5.467 -6.201 10.859 1.00 0.00 H new HETATM 0 H5 NAG A 40 6.507 -8.438 11.025 1.00 0.00 H new HETATM 0 H4 NAG A 40 7.893 -7.340 13.468 1.00 0.00 H new HETATM 0 H3 NAG A 40 8.245 -9.995 12.030 1.00 0.00 H new HETATM 0 H2 NAG A 40 10.149 -7.632 12.230 1.00 0.00 H new