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+ 131:sc= 0.242 (180deg=-0.0337) USER MOD Single : A 3 ASN : amide:sc= -0.0726 K(o=-0.073,f=-1.6!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -1.34 K(o=-1.3,f=-6.6!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -2.8 K(o=-2.8,f=-4.1!) USER MOD Single : A 19 GLN :FLIP amide:sc= -0.869 F(o=-1.4,f=-0.87) USER MOD Single : A 24 GLN : amide:sc= -0.406 K(o=-0.41,f=-1.4) USER MOD Single : A 28 MET CE :methyl -97:sc= -0.794 (180deg=-2.36!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 59:sc= 1.52 USER MOD Single : A 39 FUC O2 : rot 30:sc= 0.0173 USER MOD Single : A 39 FUC O4 : rot 23:sc= 0.0434 USER MOD Single : A 40 NAG O3 : rot 180:sc= 0 USER MOD Single : A 40 NAG O4 : rot -155:sc= 1.17 USER MOD Single : A 40 NAG O6 : rot 180:sc= 0.733 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -8.106 10.756 9.125 1.00 0.00 N ATOM 2 CA ASP A 1 -6.843 11.207 8.554 1.00 0.00 C ATOM 3 C ASP A 1 -6.008 10.023 8.075 1.00 0.00 C ATOM 4 O ASP A 1 -5.271 9.416 8.852 1.00 0.00 O ATOM 5 CB ASP A 1 -6.054 12.017 9.584 1.00 0.00 C ATOM 6 CG ASP A 1 -6.813 13.240 10.061 1.00 0.00 C ATOM 7 OD1 ASP A 1 -7.787 13.074 10.824 1.00 0.00 O ATOM 8 OD2 ASP A 1 -6.432 14.364 9.673 1.00 0.00 O ATOM 0 H1 ASP A 1 -8.253 11.213 10.047 1.00 0.00 H new ATOM 0 H2 ASP A 1 -8.886 11.009 8.485 1.00 0.00 H new ATOM 0 H3 ASP A 1 -8.081 9.724 9.250 1.00 0.00 H new ATOM 0 HA ASP A 1 -7.067 11.841 7.696 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -5.819 11.382 10.438 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -5.105 12.329 9.148 1.00 0.00 H new ATOM 13 N VAL A 2 -6.129 9.701 6.791 1.00 0.00 N ATOM 14 CA VAL A 2 -5.386 8.591 6.208 1.00 0.00 C ATOM 15 C VAL A 2 -4.733 8.997 4.891 1.00 0.00 C ATOM 16 O VAL A 2 -5.242 9.859 4.176 1.00 0.00 O ATOM 17 CB VAL A 2 -6.298 7.374 5.962 1.00 0.00 C ATOM 18 CG1 VAL A 2 -6.809 6.812 7.279 1.00 0.00 C ATOM 19 CG2 VAL A 2 -7.455 7.750 5.049 1.00 0.00 C ATOM 0 H VAL A 2 -6.735 10.194 6.135 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.612 8.317 6.925 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.712 6.599 5.468 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.451 5.953 7.083 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.964 6.501 7.894 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.378 7.578 7.805 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.088 6.878 4.886 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.041 8.543 5.513 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.065 8.099 4.093 1.00 0.00 H new ATOM 29 N ASN A 3 -3.602 8.372 4.578 1.00 0.00 N ATOM 30 CA ASN A 3 -2.879 8.670 3.348 1.00 0.00 C ATOM 31 C ASN A 3 -2.903 7.476 2.398 1.00 0.00 C ATOM 32 O ASN A 3 -3.504 7.537 1.325 1.00 0.00 O ATOM 33 CB ASN A 3 -1.434 9.057 3.662 1.00 0.00 C ATOM 34 CG ASN A 3 -0.797 9.867 2.551 1.00 0.00 C ATOM 35 OD1 ASN A 3 -1.483 10.565 1.804 1.00 0.00 O ATOM 36 ND2 ASN A 3 0.523 9.777 2.436 1.00 0.00 N ATOM 0 H ASN A 3 -3.167 7.656 5.160 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.375 9.509 2.860 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -1.408 9.632 4.588 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -0.848 8.154 3.831 1.00 0.00 H new ATOM 0 HD21 ASN A 3 1.008 10.299 1.706 1.00 0.00 H new ATOM 0 HD22 ASN A 3 1.052 9.186 3.078 1.00 0.00 H new ATOM 43 N GLU A 4 -2.245 6.393 2.798 1.00 0.00 N ATOM 44 CA GLU A 4 -2.191 5.186 1.980 1.00 0.00 C ATOM 45 C GLU A 4 -2.071 3.942 2.852 1.00 0.00 C ATOM 46 O GLU A 4 -2.877 3.018 2.748 1.00 0.00 O ATOM 47 CB GLU A 4 -1.012 5.257 1.008 1.00 0.00 C ATOM 48 CG GLU A 4 -1.125 6.387 -0.003 1.00 0.00 C ATOM 49 CD GLU A 4 -2.299 6.208 -0.947 1.00 0.00 C ATOM 50 OE1 GLU A 4 -2.431 5.110 -1.529 1.00 0.00 O ATOM 51 OE2 GLU A 4 -3.086 7.165 -1.104 1.00 0.00 O ATOM 0 H GLU A 4 -1.742 6.326 3.683 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.119 5.121 1.412 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.090 5.380 1.576 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.934 4.310 0.475 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.230 7.334 0.526 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.203 6.446 -0.582 1.00 0.00 H new ATOM 58 N CYS A 5 -1.061 3.928 3.711 1.00 0.00 N ATOM 59 CA CYS A 5 -0.831 2.798 4.605 1.00 0.00 C ATOM 60 C CYS A 5 -1.575 2.988 5.923 1.00 0.00 C ATOM 61 O CYS A 5 -1.178 3.800 6.760 1.00 0.00 O ATOM 62 CB CYS A 5 0.662 2.628 4.869 1.00 0.00 C ATOM 63 SG CYS A 5 1.604 1.989 3.446 1.00 0.00 S ATOM 0 H CYS A 5 -0.386 4.687 3.809 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.211 1.899 4.120 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.079 3.591 5.164 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.796 1.951 5.713 1.00 0.00 H new ATOM 68 N ILE A 6 -2.658 2.237 6.100 1.00 0.00 N ATOM 69 CA ILE A 6 -3.457 2.325 7.316 1.00 0.00 C ATOM 70 C ILE A 6 -3.561 0.975 8.014 1.00 0.00 C ATOM 71 O ILE A 6 -3.014 0.781 9.099 1.00 0.00 O ATOM 72 CB ILE A 6 -4.873 2.847 7.021 1.00 0.00 C ATOM 73 CG1 ILE A 6 -4.808 4.105 6.152 1.00 0.00 C ATOM 74 CG2 ILE A 6 -5.617 3.130 8.318 1.00 0.00 C ATOM 75 CD1 ILE A 6 -4.055 5.247 6.799 1.00 0.00 C ATOM 0 H ILE A 6 -3.001 1.562 5.417 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.946 3.028 7.974 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.418 2.078 6.473 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.332 3.857 5.203 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.822 4.432 5.924 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.617 3.499 8.091 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.692 2.213 8.902 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.075 3.882 8.892 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.049 6.105 6.127 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.543 5.521 7.734 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.030 4.938 7.002 1.00 0.00 H new ATOM 87 N SER A 7 -4.268 0.045 7.384 1.00 0.00 N ATOM 88 CA SER A 7 -4.449 -1.288 7.943 1.00 0.00 C ATOM 89 C SER A 7 -3.665 -2.327 7.149 1.00 0.00 C ATOM 90 O SER A 7 -4.210 -3.350 6.733 1.00 0.00 O ATOM 91 CB SER A 7 -5.935 -1.655 7.969 1.00 0.00 C ATOM 92 OG SER A 7 -6.192 -2.675 8.919 1.00 0.00 O ATOM 0 H SER A 7 -4.726 0.190 6.484 1.00 0.00 H new ATOM 0 HA SER A 7 -4.067 -1.281 8.964 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.527 -0.772 8.210 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.248 -1.988 6.979 1.00 0.00 H new ATOM 0 HG SER A 7 -7.148 -2.890 8.917 1.00 0.00 H new ATOM 98 N ASN A 8 -2.381 -2.057 6.948 1.00 0.00 N ATOM 99 CA ASN A 8 -1.507 -2.965 6.208 1.00 0.00 C ATOM 100 C ASN A 8 -2.163 -3.440 4.911 1.00 0.00 C ATOM 101 O ASN A 8 -2.816 -4.483 4.886 1.00 0.00 O ATOM 102 CB ASN A 8 -1.144 -4.170 7.078 1.00 0.00 C ATOM 103 CG ASN A 8 -0.162 -5.097 6.405 1.00 0.00 C ATOM 104 OD1 ASN A 8 0.268 -4.859 5.276 1.00 0.00 O ATOM 105 ND2 ASN A 8 0.196 -6.165 7.101 1.00 0.00 N ATOM 0 H ASN A 8 -1.919 -1.214 7.288 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.601 -2.418 5.948 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.721 -3.819 8.019 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.051 -4.723 7.323 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.856 -6.834 6.705 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.188 -6.318 8.033 1.00 0.00 H new ATOM 112 N PRO A 9 -1.996 -2.681 3.812 1.00 0.00 N ATOM 113 CA PRO A 9 -2.576 -3.038 2.514 1.00 0.00 C ATOM 114 C PRO A 9 -2.140 -4.422 2.050 1.00 0.00 C ATOM 115 O PRO A 9 -2.907 -5.144 1.411 1.00 0.00 O ATOM 116 CB PRO A 9 -2.044 -1.962 1.557 1.00 0.00 C ATOM 117 CG PRO A 9 -0.922 -1.298 2.283 1.00 0.00 C ATOM 118 CD PRO A 9 -1.234 -1.426 3.747 1.00 0.00 C ATOM 0 HA PRO A 9 -3.664 -3.076 2.559 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.699 -2.405 0.623 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.824 -1.245 1.301 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.030 -1.773 2.045 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.837 -0.251 1.993 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.328 -1.472 4.351 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.817 -0.580 4.111 1.00 0.00 H new ATOM 126 N CYS A 10 -0.905 -4.790 2.376 1.00 0.00 N ATOM 127 CA CYS A 10 -0.369 -6.090 1.992 1.00 0.00 C ATOM 128 C CYS A 10 -1.234 -7.219 2.545 1.00 0.00 C ATOM 129 O CYS A 10 -2.169 -6.978 3.308 1.00 0.00 O ATOM 130 CB CYS A 10 1.071 -6.238 2.485 1.00 0.00 C ATOM 131 SG CYS A 10 2.324 -5.649 1.299 1.00 0.00 S ATOM 0 H CYS A 10 -0.257 -4.206 2.905 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.377 -6.153 0.904 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.183 -5.688 3.419 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.262 -7.288 2.708 1.00 0.00 H new ATOM 136 N GLN A 11 -0.921 -8.450 2.152 1.00 0.00 N ATOM 137 CA GLN A 11 -1.677 -9.610 2.607 1.00 0.00 C ATOM 138 C GLN A 11 -0.749 -10.763 2.980 1.00 0.00 C ATOM 139 O GLN A 11 -1.122 -11.930 2.868 1.00 0.00 O ATOM 140 CB GLN A 11 -2.655 -10.057 1.516 1.00 0.00 C ATOM 141 CG GLN A 11 -4.105 -9.724 1.823 1.00 0.00 C ATOM 142 CD GLN A 11 -4.892 -10.929 2.300 1.00 0.00 C ATOM 143 OE1 GLN A 11 -4.839 -11.294 3.475 1.00 0.00 O ATOM 144 NE2 GLN A 11 -5.629 -11.552 1.389 1.00 0.00 N ATOM 0 H GLN A 11 -0.150 -8.669 1.521 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.235 -9.323 3.498 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.375 -9.586 0.574 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.561 -11.134 1.375 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.142 -8.946 2.585 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.577 -9.317 0.929 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.643 -11.215 0.427 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.182 -12.368 1.651 1.00 0.00 H new ATOM 153 N ASN A 12 0.458 -10.432 3.422 1.00 0.00 N ATOM 154 CA ASN A 12 1.429 -11.452 3.807 1.00 0.00 C ATOM 155 C ASN A 12 2.351 -10.957 4.920 1.00 0.00 C ATOM 156 O ASN A 12 3.434 -11.505 5.127 1.00 0.00 O ATOM 157 CB ASN A 12 2.255 -11.873 2.591 1.00 0.00 C ATOM 158 CG ASN A 12 1.617 -13.007 1.825 1.00 0.00 C ATOM 159 OD1 ASN A 12 0.655 -13.623 2.285 1.00 0.00 O ATOM 160 ND2 ASN A 12 2.152 -13.287 0.649 1.00 0.00 N ATOM 0 H ASN A 12 0.788 -9.472 3.523 1.00 0.00 H new ATOM 0 HA ASN A 12 0.878 -12.312 4.187 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.383 -11.017 1.928 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.250 -12.174 2.918 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.768 -14.042 0.081 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.949 -12.748 0.310 1.00 0.00 H new ATOM 167 N ASP A 13 1.919 -9.919 5.635 1.00 0.00 N ATOM 168 CA ASP A 13 2.711 -9.356 6.724 1.00 0.00 C ATOM 169 C ASP A 13 3.948 -8.664 6.169 1.00 0.00 C ATOM 170 O ASP A 13 5.080 -9.076 6.426 1.00 0.00 O ATOM 171 CB ASP A 13 3.110 -10.446 7.725 1.00 0.00 C ATOM 172 CG ASP A 13 2.343 -10.339 9.029 1.00 0.00 C ATOM 173 OD1 ASP A 13 1.204 -10.848 9.092 1.00 0.00 O ATOM 174 OD2 ASP A 13 2.881 -9.744 9.986 1.00 0.00 O ATOM 0 H ASP A 13 1.026 -9.452 5.479 1.00 0.00 H new ATOM 0 HA ASP A 13 2.103 -8.619 7.249 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.933 -11.426 7.281 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.179 -10.376 7.928 1.00 0.00 H new ATOM 179 N ALA A 14 3.718 -7.613 5.394 1.00 0.00 N ATOM 180 CA ALA A 14 4.798 -6.861 4.782 1.00 0.00 C ATOM 181 C ALA A 14 4.949 -5.485 5.424 1.00 0.00 C ATOM 182 O ALA A 14 4.118 -5.073 6.234 1.00 0.00 O ATOM 183 CB ALA A 14 4.545 -6.734 3.289 1.00 0.00 C ATOM 0 H ALA A 14 2.786 -7.262 5.175 1.00 0.00 H new ATOM 0 HA ALA A 14 5.732 -7.399 4.943 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.356 -6.169 2.829 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.496 -7.727 2.843 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.601 -6.214 3.123 1.00 0.00 H new ATOM 189 N THR A 15 6.015 -4.780 5.059 1.00 0.00 N ATOM 190 CA THR A 15 6.275 -3.451 5.601 1.00 0.00 C ATOM 191 C THR A 15 5.622 -2.374 4.740 1.00 0.00 C ATOM 192 O THR A 15 5.545 -2.505 3.518 1.00 0.00 O ATOM 193 CB THR A 15 7.782 -3.201 5.695 1.00 0.00 C ATOM 194 OG1 THR A 15 8.406 -4.183 6.504 1.00 0.00 O ATOM 195 CG2 THR A 15 8.132 -1.846 6.272 1.00 0.00 C ATOM 0 H THR A 15 6.713 -5.107 4.390 1.00 0.00 H new ATOM 0 HA THR A 15 5.843 -3.403 6.600 1.00 0.00 H new ATOM 0 HB THR A 15 8.143 -3.246 4.668 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.216 -1.736 6.310 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.709 -1.063 5.643 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.723 -1.763 7.279 1.00 0.00 H new ATOM 202 N CYS A 16 5.156 -1.309 5.384 1.00 0.00 N ATOM 203 CA CYS A 16 4.511 -0.208 4.675 1.00 0.00 C ATOM 204 C CYS A 16 5.301 1.085 4.850 1.00 0.00 C ATOM 205 O CYS A 16 5.572 1.512 5.973 1.00 0.00 O ATOM 206 CB CYS A 16 3.078 -0.020 5.179 1.00 0.00 C ATOM 207 SG CYS A 16 1.825 0.014 3.856 1.00 0.00 S ATOM 0 H CYS A 16 5.213 -1.184 6.395 1.00 0.00 H new ATOM 0 HA CYS A 16 4.484 -0.455 3.614 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.839 -0.827 5.871 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.021 0.911 5.743 1.00 0.00 H new ATOM 212 N LEU A 17 5.669 1.704 3.732 1.00 0.00 N ATOM 213 CA LEU A 17 6.426 2.950 3.762 1.00 0.00 C ATOM 214 C LEU A 17 5.633 4.085 3.124 1.00 0.00 C ATOM 215 O LEU A 17 4.775 3.854 2.271 1.00 0.00 O ATOM 216 CB LEU A 17 7.763 2.775 3.036 1.00 0.00 C ATOM 217 CG LEU A 17 8.932 2.353 3.927 1.00 0.00 C ATOM 218 CD1 LEU A 17 9.098 3.323 5.087 1.00 0.00 C ATOM 219 CD2 LEU A 17 8.725 0.936 4.440 1.00 0.00 C ATOM 0 H LEU A 17 5.455 1.363 2.795 1.00 0.00 H new ATOM 0 HA LEU A 17 6.616 3.206 4.804 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.638 2.030 2.250 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.019 3.715 2.547 1.00 0.00 H new ATOM 0 HG LEU A 17 9.844 2.374 3.331 1.00 0.00 H new ATOM 0 HD11 LEU A 17 9.935 3.006 5.710 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.292 4.323 4.700 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.186 3.336 5.684 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.566 0.651 5.072 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.803 0.890 5.020 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.657 0.250 3.596 1.00 0.00 H new ATOM 231 N ASP A 18 5.923 5.312 3.543 1.00 0.00 N ATOM 232 CA ASP A 18 5.236 6.485 3.013 1.00 0.00 C ATOM 233 C ASP A 18 6.211 7.403 2.281 1.00 0.00 C ATOM 234 O ASP A 18 6.832 8.274 2.888 1.00 0.00 O ATOM 235 CB ASP A 18 4.546 7.250 4.144 1.00 0.00 C ATOM 236 CG ASP A 18 3.075 6.901 4.266 1.00 0.00 C ATOM 237 OD1 ASP A 18 2.730 5.716 4.078 1.00 0.00 O ATOM 238 OD2 ASP A 18 2.270 7.813 4.548 1.00 0.00 O ATOM 0 H ASP A 18 6.630 5.521 4.248 1.00 0.00 H new ATOM 0 HA ASP A 18 4.484 6.145 2.301 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.048 7.030 5.086 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.649 8.321 3.970 1.00 0.00 H new ATOM 243 N GLN A 19 6.336 7.200 0.974 1.00 0.00 N ATOM 244 CA GLN A 19 7.234 8.010 0.158 1.00 0.00 C ATOM 245 C GLN A 19 6.466 8.720 -0.950 1.00 0.00 C ATOM 246 O GLN A 19 6.494 9.947 -1.054 1.00 0.00 O ATOM 247 CB GLN A 19 8.335 7.137 -0.447 1.00 0.00 C ATOM 248 CG GLN A 19 9.574 7.027 0.427 1.00 0.00 C ATOM 249 CD GLN A 19 9.467 5.915 1.452 1.00 0.00 C ATOM 250 OE1 GLN A 19 8.939 6.241 2.627 1.00 0.00 O flip ATOM 251 NE2 GLN A 19 9.854 4.775 1.192 1.00 0.00 N flip ATOM 0 H GLN A 19 5.828 6.482 0.457 1.00 0.00 H new ATOM 0 HA GLN A 19 7.690 8.763 0.801 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.937 6.138 -0.627 1.00 0.00 H new ATOM 0 HB3 GLN A 19 8.620 7.546 -1.417 1.00 0.00 H new ATOM 0 HG2 GLN A 19 10.445 6.852 -0.204 1.00 0.00 H new ATOM 0 HG3 GLN A 19 9.738 7.975 0.940 1.00 0.00 H new ATOM 0 HE21 GLN A 19 10.253 4.568 0.276 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.775 4.038 1.892 1.00 0.00 H new ATOM 260 N ILE A 20 5.780 7.939 -1.773 1.00 0.00 N ATOM 261 CA ILE A 20 4.999 8.483 -2.876 1.00 0.00 C ATOM 262 C ILE A 20 3.526 8.594 -2.498 1.00 0.00 C ATOM 263 O ILE A 20 3.065 7.941 -1.561 1.00 0.00 O ATOM 264 CB ILE A 20 5.132 7.613 -4.142 1.00 0.00 C ATOM 265 CG1 ILE A 20 6.606 7.338 -4.450 1.00 0.00 C ATOM 266 CG2 ILE A 20 4.456 8.288 -5.325 1.00 0.00 C ATOM 267 CD1 ILE A 20 6.881 5.907 -4.857 1.00 0.00 C ATOM 0 H ILE A 20 5.748 6.922 -1.697 1.00 0.00 H new ATOM 0 HA ILE A 20 5.394 9.477 -3.087 1.00 0.00 H new ATOM 0 HB ILE A 20 4.635 6.660 -3.960 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.932 8.004 -5.249 1.00 0.00 H new ATOM 0 HG13 ILE A 20 7.204 7.579 -3.571 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.560 7.660 -6.210 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.398 8.434 -5.105 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.925 9.255 -5.509 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.945 5.785 -5.060 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.586 5.236 -4.050 1.00 0.00 H new ATOM 0 HD13 ILE A 20 6.310 5.668 -5.754 1.00 0.00 H new ATOM 279 N GLY A 21 2.789 9.426 -3.231 1.00 0.00 N ATOM 280 CA GLY A 21 1.373 9.607 -2.956 1.00 0.00 C ATOM 281 C GLY A 21 0.626 8.292 -2.836 1.00 0.00 C ATOM 282 O GLY A 21 -0.403 8.215 -2.164 1.00 0.00 O ATOM 0 H GLY A 21 3.147 9.978 -4.010 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.256 10.172 -2.031 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.926 10.203 -3.752 1.00 0.00 H new ATOM 286 N GLU A 22 1.145 7.255 -3.486 1.00 0.00 N ATOM 287 CA GLU A 22 0.522 5.938 -3.446 1.00 0.00 C ATOM 288 C GLU A 22 1.062 5.116 -2.282 1.00 0.00 C ATOM 289 O GLU A 22 1.860 5.604 -1.482 1.00 0.00 O ATOM 290 CB GLU A 22 0.760 5.195 -4.761 1.00 0.00 C ATOM 291 CG GLU A 22 2.231 4.987 -5.084 1.00 0.00 C ATOM 292 CD GLU A 22 2.558 5.287 -6.534 1.00 0.00 C ATOM 293 OE1 GLU A 22 1.763 4.896 -7.415 1.00 0.00 O ATOM 294 OE2 GLU A 22 3.608 5.913 -6.789 1.00 0.00 O ATOM 0 H GLU A 22 1.996 7.302 -4.047 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.550 6.077 -3.305 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.266 4.225 -4.715 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.293 5.752 -5.573 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.835 5.626 -4.440 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.506 3.957 -4.859 1.00 0.00 H new ATOM 301 N PHE A 23 0.620 3.868 -2.195 1.00 0.00 N ATOM 302 CA PHE A 23 1.058 2.976 -1.128 1.00 0.00 C ATOM 303 C PHE A 23 2.307 2.205 -1.541 1.00 0.00 C ATOM 304 O PHE A 23 2.361 1.623 -2.624 1.00 0.00 O ATOM 305 CB PHE A 23 -0.058 2.001 -0.761 1.00 0.00 C ATOM 306 CG PHE A 23 -0.453 1.099 -1.889 1.00 0.00 C ATOM 307 CD1 PHE A 23 0.253 -0.065 -2.139 1.00 0.00 C ATOM 308 CD2 PHE A 23 -1.531 1.415 -2.699 1.00 0.00 C ATOM 309 CE1 PHE A 23 -0.109 -0.901 -3.178 1.00 0.00 C ATOM 310 CE2 PHE A 23 -1.899 0.584 -3.741 1.00 0.00 C ATOM 311 CZ PHE A 23 -1.186 -0.575 -3.981 1.00 0.00 C ATOM 0 H PHE A 23 -0.041 3.450 -2.850 1.00 0.00 H new ATOM 0 HA PHE A 23 1.301 3.585 -0.257 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.264 1.393 0.085 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.931 2.566 -0.434 1.00 0.00 H new ATOM 0 HD1 PHE A 23 1.096 -0.323 -1.515 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.090 2.320 -2.515 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.448 -1.807 -3.362 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.742 0.840 -4.366 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.470 -1.226 -4.795 1.00 0.00 H new ATOM 321 N GLN A 24 3.310 2.204 -0.668 1.00 0.00 N ATOM 322 CA GLN A 24 4.561 1.505 -0.941 1.00 0.00 C ATOM 323 C GLN A 24 4.777 0.369 0.055 1.00 0.00 C ATOM 324 O GLN A 24 5.372 0.564 1.114 1.00 0.00 O ATOM 325 CB GLN A 24 5.737 2.482 -0.882 1.00 0.00 C ATOM 326 CG GLN A 24 7.079 1.836 -1.186 1.00 0.00 C ATOM 327 CD GLN A 24 8.080 2.818 -1.763 1.00 0.00 C ATOM 328 OE1 GLN A 24 8.325 3.881 -1.192 1.00 0.00 O ATOM 329 NE2 GLN A 24 8.664 2.466 -2.902 1.00 0.00 N ATOM 0 H GLN A 24 3.281 2.679 0.234 1.00 0.00 H new ATOM 0 HA GLN A 24 4.501 1.079 -1.943 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.563 3.291 -1.592 1.00 0.00 H new ATOM 0 HB3 GLN A 24 5.776 2.932 0.110 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.485 1.403 -0.272 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.933 1.016 -1.889 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.431 1.575 -3.341 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.346 3.086 -3.338 1.00 0.00 H new ATOM 338 N CYS A 25 4.289 -0.816 -0.296 1.00 0.00 N ATOM 339 CA CYS A 25 4.429 -1.985 0.566 1.00 0.00 C ATOM 340 C CYS A 25 5.652 -2.807 0.171 1.00 0.00 C ATOM 341 O CYS A 25 5.839 -3.137 -1.001 1.00 0.00 O ATOM 342 CB CYS A 25 3.171 -2.853 0.489 1.00 0.00 C ATOM 343 SG CYS A 25 2.837 -3.816 2.001 1.00 0.00 S ATOM 0 H CYS A 25 3.794 -0.993 -1.170 1.00 0.00 H new ATOM 0 HA CYS A 25 4.561 -1.638 1.591 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.313 -2.213 0.282 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.267 -3.539 -0.352 1.00 0.00 H new ATOM 348 N ILE A 26 6.482 -3.135 1.155 1.00 0.00 N ATOM 349 CA ILE A 26 7.687 -3.917 0.911 1.00 0.00 C ATOM 350 C ILE A 26 7.405 -5.410 1.037 1.00 0.00 C ATOM 351 O ILE A 26 6.964 -5.881 2.085 1.00 0.00 O ATOM 352 CB ILE A 26 8.816 -3.537 1.887 1.00 0.00 C ATOM 353 CG1 ILE A 26 8.962 -2.016 1.966 1.00 0.00 C ATOM 354 CG2 ILE A 26 10.127 -4.179 1.459 1.00 0.00 C ATOM 355 CD1 ILE A 26 10.037 -1.561 2.931 1.00 0.00 C ATOM 0 H ILE A 26 6.342 -2.871 2.130 1.00 0.00 H new ATOM 0 HA ILE A 26 8.008 -3.692 -0.106 1.00 0.00 H new ATOM 0 HB ILE A 26 8.559 -3.910 2.878 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.189 -1.629 0.973 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.008 -1.583 2.267 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.914 -3.900 2.159 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.016 -5.263 1.451 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.392 -3.834 0.459 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.085 -0.472 2.936 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.801 -1.918 3.933 1.00 0.00 H new ATOM 0 HD13 ILE A 26 11.000 -1.965 2.619 1.00 0.00 H new ATOM 367 N CYS A 27 7.660 -6.147 -0.040 1.00 0.00 N ATOM 368 CA CYS A 27 7.431 -7.587 -0.053 1.00 0.00 C ATOM 369 C CYS A 27 8.657 -8.341 0.456 1.00 0.00 C ATOM 370 O CYS A 27 9.713 -7.749 0.682 1.00 0.00 O ATOM 371 CB CYS A 27 7.078 -8.054 -1.468 1.00 0.00 C ATOM 372 SG CYS A 27 5.481 -8.921 -1.588 1.00 0.00 S ATOM 0 H CYS A 27 8.025 -5.770 -0.915 1.00 0.00 H new ATOM 0 HA CYS A 27 6.596 -7.803 0.613 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.060 -7.189 -2.131 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.866 -8.715 -1.828 1.00 0.00 H new ATOM 377 N MET A 28 8.507 -9.649 0.631 1.00 0.00 N ATOM 378 CA MET A 28 9.600 -10.487 1.110 1.00 0.00 C ATOM 379 C MET A 28 10.635 -10.711 0.009 1.00 0.00 C ATOM 380 O MET A 28 10.409 -10.349 -1.147 1.00 0.00 O ATOM 381 CB MET A 28 9.056 -11.831 1.603 1.00 0.00 C ATOM 382 CG MET A 28 9.166 -12.015 3.108 1.00 0.00 C ATOM 383 SD MET A 28 9.553 -13.713 3.575 1.00 0.00 S ATOM 384 CE MET A 28 11.067 -13.474 4.500 1.00 0.00 C ATOM 0 H MET A 28 7.639 -10.152 0.448 1.00 0.00 H new ATOM 0 HA MET A 28 10.087 -9.974 1.939 1.00 0.00 H new ATOM 0 HB2 MET A 28 8.010 -11.920 1.310 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.596 -12.637 1.106 1.00 0.00 H new ATOM 0 HG2 MET A 28 9.939 -11.351 3.496 1.00 0.00 H new ATOM 0 HG3 MET A 28 8.227 -11.719 3.576 1.00 0.00 H new ATOM 0 HE1 MET A 28 11.923 -13.661 3.852 1.00 0.00 H new ATOM 0 HE2 MET A 28 11.109 -12.450 4.870 1.00 0.00 H new ATOM 0 HE3 MET A 28 11.092 -14.166 5.342 1.00 0.00 H new ATOM 394 N PRO A 29 11.787 -11.313 0.351 1.00 0.00 N ATOM 395 CA PRO A 29 12.852 -11.583 -0.617 1.00 0.00 C ATOM 396 C PRO A 29 12.521 -12.759 -1.530 1.00 0.00 C ATOM 397 O PRO A 29 13.143 -13.819 -1.446 1.00 0.00 O ATOM 398 CB PRO A 29 14.050 -11.909 0.268 1.00 0.00 C ATOM 399 CG PRO A 29 13.454 -12.490 1.503 1.00 0.00 C ATOM 400 CD PRO A 29 12.142 -11.780 1.706 1.00 0.00 C ATOM 0 HA PRO A 29 13.018 -10.743 -1.292 1.00 0.00 H new ATOM 0 HB2 PRO A 29 14.722 -12.616 -0.219 1.00 0.00 H new ATOM 0 HB3 PRO A 29 14.633 -11.016 0.491 1.00 0.00 H new ATOM 0 HG2 PRO A 29 13.303 -13.564 1.395 1.00 0.00 H new ATOM 0 HG3 PRO A 29 14.113 -12.345 2.359 1.00 0.00 H new ATOM 0 HD2 PRO A 29 11.383 -12.449 2.111 1.00 0.00 H new ATOM 0 HD3 PRO A 29 12.240 -10.948 2.404 1.00 0.00 H new ATOM 408 N GLY A 30 11.537 -12.564 -2.401 1.00 0.00 N ATOM 409 CA GLY A 30 11.137 -13.615 -3.318 1.00 0.00 C ATOM 410 C GLY A 30 9.642 -13.868 -3.293 1.00 0.00 C ATOM 411 O GLY A 30 9.199 -15.017 -3.318 1.00 0.00 O ATOM 0 H GLY A 30 11.009 -11.696 -2.488 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.440 -13.345 -4.330 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.663 -14.535 -3.063 1.00 0.00 H new ATOM 415 N TYR A 31 8.862 -12.792 -3.245 1.00 0.00 N ATOM 416 CA TYR A 31 7.409 -12.901 -3.217 1.00 0.00 C ATOM 417 C TYR A 31 6.805 -12.440 -4.540 1.00 0.00 C ATOM 418 O TYR A 31 7.526 -12.135 -5.490 1.00 0.00 O ATOM 419 CB TYR A 31 6.837 -12.073 -2.065 1.00 0.00 C ATOM 420 CG TYR A 31 6.625 -12.866 -0.795 1.00 0.00 C ATOM 421 CD1 TYR A 31 7.579 -13.773 -0.352 1.00 0.00 C ATOM 422 CD2 TYR A 31 5.471 -12.707 -0.039 1.00 0.00 C ATOM 423 CE1 TYR A 31 7.390 -14.499 0.808 1.00 0.00 C ATOM 424 CE2 TYR A 31 5.273 -13.429 1.123 1.00 0.00 C ATOM 425 CZ TYR A 31 6.236 -14.323 1.542 1.00 0.00 C ATOM 426 OH TYR A 31 6.043 -15.044 2.698 1.00 0.00 O ATOM 0 H TYR A 31 9.213 -11.835 -3.225 1.00 0.00 H new ATOM 0 HA TYR A 31 7.150 -13.949 -3.065 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.511 -11.242 -1.856 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.886 -11.641 -2.377 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.484 -13.913 -0.924 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.715 -12.007 -0.364 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.142 -15.200 1.138 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.370 -13.294 1.699 1.00 0.00 H new ATOM 0 HH TYR A 31 5.181 -14.801 3.095 1.00 0.00 H new ATOM 436 N GLU A 32 5.477 -12.391 -4.594 1.00 0.00 N ATOM 437 CA GLU A 32 4.778 -11.965 -5.801 1.00 0.00 C ATOM 438 C GLU A 32 3.486 -11.232 -5.451 1.00 0.00 C ATOM 439 O GLU A 32 3.294 -10.799 -4.316 1.00 0.00 O ATOM 440 CB GLU A 32 4.473 -13.174 -6.691 1.00 0.00 C ATOM 441 CG GLU A 32 4.867 -12.973 -8.144 1.00 0.00 C ATOM 442 CD GLU A 32 6.318 -12.562 -8.304 1.00 0.00 C ATOM 443 OE1 GLU A 32 6.598 -11.346 -8.254 1.00 0.00 O ATOM 444 OE2 GLU A 32 7.172 -13.455 -8.479 1.00 0.00 O ATOM 0 H GLU A 32 4.865 -12.641 -3.817 1.00 0.00 H new ATOM 0 HA GLU A 32 5.426 -11.278 -6.345 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.997 -14.045 -6.298 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.407 -13.393 -6.639 1.00 0.00 H new ATOM 0 HG2 GLU A 32 4.692 -13.897 -8.695 1.00 0.00 H new ATOM 0 HG3 GLU A 32 4.226 -12.211 -8.588 1.00 0.00 H new ATOM 451 N GLY A 33 2.604 -11.094 -6.437 1.00 0.00 N ATOM 452 CA GLY A 33 1.343 -10.412 -6.213 1.00 0.00 C ATOM 453 C GLY A 33 1.505 -8.908 -6.112 1.00 0.00 C ATOM 454 O GLY A 33 2.626 -8.400 -6.061 1.00 0.00 O ATOM 0 H GLY A 33 2.741 -11.442 -7.386 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.658 -10.646 -7.027 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.889 -10.787 -5.296 1.00 0.00 H new ATOM 458 N VAL A 34 0.385 -8.195 -6.083 1.00 0.00 N ATOM 459 CA VAL A 34 0.406 -6.741 -5.988 1.00 0.00 C ATOM 460 C VAL A 34 0.393 -6.284 -4.533 1.00 0.00 C ATOM 461 O VAL A 34 1.033 -5.296 -4.176 1.00 0.00 O ATOM 462 CB VAL A 34 -0.792 -6.111 -6.723 1.00 0.00 C ATOM 463 CG1 VAL A 34 -0.645 -4.598 -6.785 1.00 0.00 C ATOM 464 CG2 VAL A 34 -0.930 -6.698 -8.118 1.00 0.00 C ATOM 0 H VAL A 34 -0.550 -8.601 -6.124 1.00 0.00 H new ATOM 0 HA VAL A 34 1.329 -6.408 -6.462 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.700 -6.342 -6.165 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.501 -4.170 -7.308 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.600 -4.195 -5.773 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.271 -4.343 -7.319 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.781 -6.241 -8.622 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.022 -6.500 -8.688 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.086 -7.774 -8.046 1.00 0.00 H new ATOM 474 N TYR A 35 -0.342 -7.011 -3.696 1.00 0.00 N ATOM 475 CA TYR A 35 -0.439 -6.680 -2.279 1.00 0.00 C ATOM 476 C TYR A 35 0.247 -7.741 -1.424 1.00 0.00 C ATOM 477 O TYR A 35 -0.160 -7.997 -0.291 1.00 0.00 O ATOM 478 CB TYR A 35 -1.907 -6.547 -1.862 1.00 0.00 C ATOM 479 CG TYR A 35 -2.458 -5.146 -2.015 1.00 0.00 C ATOM 480 CD1 TYR A 35 -1.716 -4.038 -1.625 1.00 0.00 C ATOM 481 CD2 TYR A 35 -3.722 -4.932 -2.551 1.00 0.00 C ATOM 482 CE1 TYR A 35 -2.218 -2.757 -1.764 1.00 0.00 C ATOM 483 CE2 TYR A 35 -4.230 -3.655 -2.695 1.00 0.00 C ATOM 484 CZ TYR A 35 -3.474 -2.571 -2.300 1.00 0.00 C ATOM 485 OH TYR A 35 -3.978 -1.298 -2.442 1.00 0.00 O ATOM 0 H TYR A 35 -0.878 -7.832 -3.975 1.00 0.00 H new ATOM 0 HA TYR A 35 0.065 -5.727 -2.120 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.509 -7.232 -2.459 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.010 -6.857 -0.822 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.731 -4.180 -1.206 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.318 -5.778 -2.860 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.629 -1.907 -1.454 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -5.214 -3.506 -3.115 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.379 -0.771 -3.011 1.00 0.00 H new ATOM 495 N CYS A 36 1.290 -8.356 -1.975 1.00 0.00 N ATOM 496 CA CYS A 36 2.034 -9.390 -1.262 1.00 0.00 C ATOM 497 C CYS A 36 1.095 -10.464 -0.721 1.00 0.00 C ATOM 498 O CYS A 36 0.765 -10.474 0.465 1.00 0.00 O ATOM 499 CB CYS A 36 2.835 -8.772 -0.115 1.00 0.00 C ATOM 500 SG CYS A 36 4.182 -7.671 -0.657 1.00 0.00 S ATOM 0 H CYS A 36 1.639 -8.156 -2.912 1.00 0.00 H new ATOM 0 HA CYS A 36 2.722 -9.857 -1.967 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.156 -8.210 0.526 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.257 -9.573 0.492 1.00 0.00 H new ATOM 505 N GLU A 37 0.667 -11.365 -1.598 1.00 0.00 N ATOM 506 CA GLU A 37 -0.236 -12.440 -1.208 1.00 0.00 C ATOM 507 C GLU A 37 -0.113 -13.627 -2.160 1.00 0.00 C ATOM 508 O GLU A 37 -1.059 -14.391 -2.343 1.00 0.00 O ATOM 509 CB GLU A 37 -1.681 -11.930 -1.180 1.00 0.00 C ATOM 510 CG GLU A 37 -2.686 -12.937 -0.637 1.00 0.00 C ATOM 511 CD GLU A 37 -2.205 -13.629 0.624 1.00 0.00 C ATOM 512 OE1 GLU A 37 -1.252 -14.433 0.534 1.00 0.00 O ATOM 513 OE2 GLU A 37 -2.782 -13.369 1.702 1.00 0.00 O ATOM 0 H GLU A 37 0.931 -11.372 -2.583 1.00 0.00 H new ATOM 0 HA GLU A 37 0.042 -12.775 -0.209 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.724 -11.026 -0.572 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.975 -11.649 -2.191 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.627 -12.428 -0.430 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.891 -13.687 -1.401 1.00 0.00 H new ATOM 520 N ILE A 38 1.062 -13.776 -2.764 1.00 0.00 N ATOM 521 CA ILE A 38 1.309 -14.869 -3.695 1.00 0.00 C ATOM 522 C ILE A 38 2.736 -15.391 -3.566 1.00 0.00 C ATOM 523 O ILE A 38 2.978 -16.413 -2.925 1.00 0.00 O ATOM 524 CB ILE A 38 1.065 -14.431 -5.153 1.00 0.00 C ATOM 525 CG1 ILE A 38 -0.296 -13.741 -5.280 1.00 0.00 C ATOM 526 CG2 ILE A 38 1.148 -15.629 -6.089 1.00 0.00 C ATOM 527 CD1 ILE A 38 -1.469 -14.665 -5.037 1.00 0.00 C ATOM 0 H ILE A 38 1.857 -13.153 -2.625 1.00 0.00 H new ATOM 0 HA ILE A 38 0.610 -15.665 -3.440 1.00 0.00 H new ATOM 0 HB ILE A 38 1.840 -13.720 -5.437 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.342 -12.914 -4.571 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.384 -13.311 -6.278 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.973 -15.303 -7.114 1.00 0.00 H new ATOM 0 HG22 ILE A 38 2.137 -16.080 -6.015 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.393 -16.363 -5.808 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -2.400 -14.107 -5.144 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.448 -15.478 -5.762 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.406 -15.076 -4.029 1.00 0.00 H new TER 539 ILE A 38 HETATM 540 C1 FUC A 39 9.765 -4.361 6.297 1.00 0.00 C HETATM 541 C2 FUC A 39 10.355 -5.200 7.427 1.00 0.00 C HETATM 542 C3 FUC A 39 9.710 -6.581 7.443 1.00 0.00 C HETATM 543 C4 FUC A 39 9.839 -7.224 6.067 1.00 0.00 C HETATM 544 C5 FUC A 39 9.267 -6.293 5.002 1.00 0.00 C HETATM 545 C6 FUC A 39 9.433 -6.844 3.599 1.00 0.00 C HETATM 546 O2 FUC A 39 10.132 -4.553 8.672 1.00 0.00 O HETATM 547 O3 FUC A 39 10.360 -7.407 8.428 1.00 0.00 O HETATM 548 O4 FUC A 39 11.206 -7.488 5.788 1.00 0.00 O HETATM 549 O5 FUC A 39 9.940 -5.023 5.043 1.00 0.00 O HETATM 0 HO4 FUC A 39 11.706 -7.549 6.629 1.00 0.00 H new HETATM 0 HO2 FUC A 39 9.307 -4.027 8.624 1.00 0.00 H new HETATM 0 H63 FUC A 39 10.493 -6.985 3.387 1.00 0.00 H new HETATM 0 H62 FUC A 39 8.917 -7.801 3.520 1.00 0.00 H new HETATM 0 H61 FUC A 39 9.009 -6.143 2.880 1.00 0.00 H new HETATM 0 H5 FUC A 39 8.205 -6.192 5.224 1.00 0.00 H new HETATM 0 H4 FUC A 39 9.282 -8.161 6.058 1.00 0.00 H new HETATM 0 H3 FUC A 39 8.654 -6.483 7.696 1.00 0.00 H new HETATM 0 H2 FUC A 39 11.427 -5.310 7.265 1.00 0.00 H new HETATM 560 C1 NAG A 40 9.526 -8.192 9.208 1.00 0.00 C HETATM 561 C2 NAG A 40 10.356 -8.985 10.212 1.00 0.00 C HETATM 562 C3 NAG A 40 9.440 -9.775 11.138 1.00 0.00 C HETATM 563 C4 NAG A 40 8.419 -8.842 11.779 1.00 0.00 C HETATM 564 C5 NAG A 40 7.680 -8.055 10.702 1.00 0.00 C HETATM 565 C6 NAG A 40 6.712 -7.043 11.286 1.00 0.00 C HETATM 566 C7 NAG A 40 12.441 -10.173 10.012 1.00 0.00 C HETATM 567 C8 NAG A 40 13.345 -11.077 9.189 1.00 0.00 C HETATM 568 N2 NAG A 40 11.243 -9.892 9.509 1.00 0.00 N HETATM 569 O3 NAG A 40 10.212 -10.404 12.150 1.00 0.00 O HETATM 570 O4 NAG A 40 7.490 -9.602 12.537 1.00 0.00 O HETATM 571 O5 NAG A 40 8.617 -7.325 9.890 1.00 0.00 O HETATM 572 O6 NAG A 40 6.244 -7.456 12.561 1.00 0.00 O HETATM 573 O7 NAG A 40 12.830 -9.736 11.095 1.00 0.00 O HETATM 0 HO6 NAG A 40 5.623 -6.785 12.915 1.00 0.00 H new HETATM 0 HO4 NAG A 40 6.646 -9.109 12.609 1.00 0.00 H new HETATM 0 HO3 NAG A 40 9.621 -10.910 12.745 1.00 0.00 H new HETATM 0 HN2 NAG A 40 10.948 -10.314 8.629 1.00 0.00 H new HETATM 0 H83 NAG A 40 12.858 -12.041 9.041 1.00 0.00 H new HETATM 0 H82 NAG A 40 13.537 -10.615 8.221 1.00 0.00 H new HETATM 0 H81 NAG A 40 14.289 -11.224 9.715 1.00 0.00 H new HETATM 0 H62 NAG A 40 7.203 -6.074 11.373 1.00 0.00 H new HETATM 0 H61 NAG A 40 5.867 -6.913 10.610 1.00 0.00 H new HETATM 0 H5 NAG A 40 7.126 -8.788 10.116 1.00 0.00 H new HETATM 0 H4 NAG A 40 8.938 -8.143 12.435 1.00 0.00 H new HETATM 0 H3 NAG A 40 8.915 -10.534 10.558 1.00 0.00 H new HETATM 0 H2 NAG A 40 10.950 -8.291 10.807 1.00 0.00 H new