USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=10 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+ 167:sc=-0.00346 (180deg=-0.297) USER MOD Single : A 3 ASN : amide:sc= -0.0243 K(o=-0.024,f=-2.1!) USER MOD Single : A 7 SER OG : rot -62:sc= 0.223 USER MOD Single : A 8 ASN : amide:sc= -0.631 K(o=-0.63,f=-4.2!) USER MOD Single : A 11 GLN : amide:sc= -0.314 X(o=-0.31,f=-0.31) USER MOD Single : A 12 ASN : amide:sc= -2.3 K(o=-2.3,f=-4.6!) USER MOD Single : A 19 GLN : amide:sc= -0.12 K(o=-0.12,f=-0.7) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 MET CE :methyl -104:sc= -0.883 (180deg=-2.74!) USER MOD Single : A 31 TYR OH : rot 59:sc= 0.0073 USER MOD Single : A 35 TYR OH : rot -29:sc= 1.46 USER MOD Single : A 39 FUC O2 : rot 31:sc= 0.0157 USER MOD Single : A 39 FUC O4 : rot 34:sc= 0.0404 USER MOD Single : A 40 NAG O3 : rot 180:sc= 0 USER MOD Single : A 40 NAG O4 : rot -157:sc= 1.19 USER MOD Single : A 40 NAG O6 : rot 180:sc= 0.871 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -6.112 12.467 -3.032 1.00 0.00 N ATOM 2 CA ASP A 1 -6.078 12.994 -1.673 1.00 0.00 C ATOM 3 C ASP A 1 -6.573 11.954 -0.674 1.00 0.00 C ATOM 4 O ASP A 1 -7.230 12.289 0.312 1.00 0.00 O ATOM 5 CB ASP A 1 -6.931 14.260 -1.575 1.00 0.00 C ATOM 6 CG ASP A 1 -8.348 14.043 -2.069 1.00 0.00 C ATOM 7 OD1 ASP A 1 -9.159 13.468 -1.313 1.00 0.00 O ATOM 8 OD2 ASP A 1 -8.647 14.447 -3.212 1.00 0.00 O ATOM 0 H1 ASP A 1 -5.986 13.246 -3.710 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.347 11.774 -3.155 1.00 0.00 H new ATOM 0 H3 ASP A 1 -7.028 12.005 -3.202 1.00 0.00 H new ATOM 0 HA ASP A 1 -5.044 13.240 -1.430 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -6.958 14.597 -0.539 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -6.464 15.055 -2.157 1.00 0.00 H new ATOM 13 N VAL A 2 -6.253 10.691 -0.936 1.00 0.00 N ATOM 14 CA VAL A 2 -6.666 9.601 -0.059 1.00 0.00 C ATOM 15 C VAL A 2 -5.535 8.596 0.135 1.00 0.00 C ATOM 16 O VAL A 2 -4.772 8.318 -0.790 1.00 0.00 O ATOM 17 CB VAL A 2 -7.899 8.867 -0.617 1.00 0.00 C ATOM 18 CG1 VAL A 2 -8.432 7.870 0.400 1.00 0.00 C ATOM 19 CG2 VAL A 2 -8.978 9.862 -1.017 1.00 0.00 C ATOM 0 H VAL A 2 -5.710 10.397 -1.748 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.923 10.047 0.902 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.599 8.316 -1.508 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.303 7.361 -0.012 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.659 7.137 0.631 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.716 8.396 1.311 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.841 9.324 -1.409 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.278 10.444 -0.145 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.589 10.532 -1.784 1.00 0.00 H new ATOM 29 N ASN A 3 -5.435 8.054 1.345 1.00 0.00 N ATOM 30 CA ASN A 3 -4.398 7.079 1.662 1.00 0.00 C ATOM 31 C ASN A 3 -4.925 5.657 1.508 1.00 0.00 C ATOM 32 O ASN A 3 -6.118 5.404 1.680 1.00 0.00 O ATOM 33 CB ASN A 3 -3.884 7.294 3.086 1.00 0.00 C ATOM 34 CG ASN A 3 -3.035 8.543 3.213 1.00 0.00 C ATOM 35 OD1 ASN A 3 -3.143 9.466 2.404 1.00 0.00 O ATOM 36 ND2 ASN A 3 -2.184 8.578 4.231 1.00 0.00 N ATOM 0 H ASN A 3 -6.059 8.274 2.121 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.575 7.220 0.962 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -4.731 7.363 3.768 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -3.298 6.427 3.392 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -1.586 9.393 4.368 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -2.128 7.790 4.877 1.00 0.00 H new ATOM 43 N GLU A 4 -4.030 4.731 1.182 1.00 0.00 N ATOM 44 CA GLU A 4 -4.406 3.333 1.005 1.00 0.00 C ATOM 45 C GLU A 4 -3.828 2.462 2.118 1.00 0.00 C ATOM 46 O GLU A 4 -4.361 1.394 2.422 1.00 0.00 O ATOM 47 CB GLU A 4 -3.932 2.825 -0.360 1.00 0.00 C ATOM 48 CG GLU A 4 -5.054 2.679 -1.374 1.00 0.00 C ATOM 49 CD GLU A 4 -4.565 2.799 -2.805 1.00 0.00 C ATOM 50 OE1 GLU A 4 -4.124 3.902 -3.191 1.00 0.00 O ATOM 51 OE2 GLU A 4 -4.624 1.790 -3.539 1.00 0.00 O ATOM 0 H GLU A 4 -3.039 4.923 1.035 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.493 3.268 1.052 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.183 3.512 -0.755 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.442 1.860 -0.230 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.537 1.711 -1.239 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.810 3.442 -1.187 1.00 0.00 H new ATOM 58 N CYS A 5 -2.736 2.921 2.724 1.00 0.00 N ATOM 59 CA CYS A 5 -2.094 2.177 3.801 1.00 0.00 C ATOM 60 C CYS A 5 -2.668 2.574 5.157 1.00 0.00 C ATOM 61 O CYS A 5 -2.113 3.424 5.854 1.00 0.00 O ATOM 62 CB CYS A 5 -0.585 2.410 3.787 1.00 0.00 C ATOM 63 SG CYS A 5 0.367 1.156 4.703 1.00 0.00 S ATOM 0 H CYS A 5 -2.279 3.802 2.488 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.291 1.117 3.639 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.240 2.429 2.753 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.375 3.392 4.211 1.00 0.00 H new ATOM 68 N ILE A 6 -3.783 1.952 5.524 1.00 0.00 N ATOM 69 CA ILE A 6 -4.434 2.235 6.798 1.00 0.00 C ATOM 70 C ILE A 6 -4.251 1.082 7.776 1.00 0.00 C ATOM 71 O ILE A 6 -3.575 1.218 8.795 1.00 0.00 O ATOM 72 CB ILE A 6 -5.937 2.505 6.615 1.00 0.00 C ATOM 73 CG1 ILE A 6 -6.168 3.494 5.471 1.00 0.00 C ATOM 74 CG2 ILE A 6 -6.543 3.028 7.908 1.00 0.00 C ATOM 75 CD1 ILE A 6 -5.603 4.872 5.739 1.00 0.00 C ATOM 0 H ILE A 6 -4.255 1.248 4.957 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.960 3.130 7.202 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.430 1.567 6.360 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.718 3.096 4.561 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.239 3.579 5.286 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.607 3.214 7.762 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -6.409 2.289 8.698 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.048 3.957 8.192 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.804 5.520 4.886 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.071 5.290 6.630 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.527 4.800 5.894 1.00 0.00 H new ATOM 87 N SER A 7 -4.858 -0.053 7.455 1.00 0.00 N ATOM 88 CA SER A 7 -4.767 -1.237 8.298 1.00 0.00 C ATOM 89 C SER A 7 -3.911 -2.311 7.633 1.00 0.00 C ATOM 90 O SER A 7 -4.354 -3.444 7.441 1.00 0.00 O ATOM 91 CB SER A 7 -6.164 -1.786 8.592 1.00 0.00 C ATOM 92 OG SER A 7 -6.109 -2.842 9.535 1.00 0.00 O ATOM 0 H SER A 7 -5.421 -0.178 6.614 1.00 0.00 H new ATOM 0 HA SER A 7 -4.293 -0.952 9.237 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.799 -0.987 8.973 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.620 -2.143 7.668 1.00 0.00 H new ATOM 0 HG SER A 7 -5.576 -3.579 9.170 1.00 0.00 H new ATOM 98 N ASN A 8 -2.682 -1.946 7.283 1.00 0.00 N ATOM 99 CA ASN A 8 -1.762 -2.876 6.639 1.00 0.00 C ATOM 100 C ASN A 8 -2.353 -3.413 5.335 1.00 0.00 C ATOM 101 O ASN A 8 -3.015 -4.450 5.327 1.00 0.00 O ATOM 102 CB ASN A 8 -1.438 -4.033 7.585 1.00 0.00 C ATOM 103 CG ASN A 8 -0.499 -5.044 6.973 1.00 0.00 C ATOM 104 OD1 ASN A 8 -0.068 -4.900 5.829 1.00 0.00 O ATOM 105 ND2 ASN A 8 -0.180 -6.076 7.737 1.00 0.00 N ATOM 0 H ASN A 8 -2.300 -1.012 7.435 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.843 -2.340 6.402 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.993 -3.636 8.497 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.364 -4.531 7.872 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.449 -6.797 7.384 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.563 -6.151 8.679 1.00 0.00 H new ATOM 112 N PRO A 9 -2.120 -2.710 4.212 1.00 0.00 N ATOM 113 CA PRO A 9 -2.635 -3.124 2.903 1.00 0.00 C ATOM 114 C PRO A 9 -2.070 -4.469 2.460 1.00 0.00 C ATOM 115 O PRO A 9 -2.781 -5.289 1.879 1.00 0.00 O ATOM 116 CB PRO A 9 -2.168 -2.014 1.954 1.00 0.00 C ATOM 117 CG PRO A 9 -1.043 -1.339 2.664 1.00 0.00 C ATOM 118 CD PRO A 9 -1.341 -1.462 4.131 1.00 0.00 C ATOM 0 HA PRO A 9 -3.717 -3.255 2.921 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.841 -2.425 0.999 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.975 -1.314 1.740 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.090 -1.809 2.419 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.968 -0.293 2.368 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.428 -1.518 4.724 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.909 -0.608 4.500 1.00 0.00 H new ATOM 126 N CYS A 10 -0.791 -4.691 2.740 1.00 0.00 N ATOM 127 CA CYS A 10 -0.136 -5.940 2.370 1.00 0.00 C ATOM 128 C CYS A 10 -0.865 -7.132 2.983 1.00 0.00 C ATOM 129 O CYS A 10 -1.491 -7.013 4.037 1.00 0.00 O ATOM 130 CB CYS A 10 1.329 -5.933 2.811 1.00 0.00 C ATOM 131 SG CYS A 10 2.209 -4.376 2.456 1.00 0.00 S ATOM 0 H CYS A 10 -0.188 -4.024 3.221 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.171 -6.032 1.284 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.375 -6.127 3.883 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.850 -6.753 2.316 1.00 0.00 H new ATOM 136 N GLN A 11 -0.794 -8.276 2.311 1.00 0.00 N ATOM 137 CA GLN A 11 -1.461 -9.483 2.787 1.00 0.00 C ATOM 138 C GLN A 11 -0.461 -10.601 3.068 1.00 0.00 C ATOM 139 O GLN A 11 -0.788 -11.781 2.945 1.00 0.00 O ATOM 140 CB GLN A 11 -2.489 -9.951 1.755 1.00 0.00 C ATOM 141 CG GLN A 11 -3.906 -9.491 2.055 1.00 0.00 C ATOM 142 CD GLN A 11 -4.405 -9.979 3.402 1.00 0.00 C ATOM 143 OE1 GLN A 11 -4.748 -9.182 4.275 1.00 0.00 O ATOM 144 NE2 GLN A 11 -4.447 -11.294 3.576 1.00 0.00 N ATOM 0 H GLN A 11 -0.282 -8.393 1.436 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.966 -9.241 3.722 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.197 -9.583 0.771 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.472 -11.040 1.706 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.943 -8.402 2.031 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.574 -9.850 1.272 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.153 -11.918 2.824 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.774 -11.681 4.461 1.00 0.00 H new ATOM 153 N ASN A 12 0.758 -10.229 3.445 1.00 0.00 N ATOM 154 CA ASN A 12 1.790 -11.218 3.737 1.00 0.00 C ATOM 155 C ASN A 12 2.779 -10.712 4.788 1.00 0.00 C ATOM 156 O ASN A 12 3.875 -11.255 4.928 1.00 0.00 O ATOM 157 CB ASN A 12 2.533 -11.595 2.454 1.00 0.00 C ATOM 158 CG ASN A 12 2.035 -12.889 1.859 1.00 0.00 C ATOM 159 OD1 ASN A 12 1.236 -13.603 2.465 1.00 0.00 O ATOM 160 ND2 ASN A 12 2.509 -13.196 0.663 1.00 0.00 N ATOM 0 H ASN A 12 1.054 -9.259 3.555 1.00 0.00 H new ATOM 0 HA ASN A 12 1.298 -12.101 4.144 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.419 -10.795 1.723 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.598 -11.683 2.667 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.214 -14.057 0.203 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.170 -12.572 0.201 1.00 0.00 H new ATOM 167 N ASP A 13 2.390 -9.673 5.525 1.00 0.00 N ATOM 168 CA ASP A 13 3.250 -9.105 6.559 1.00 0.00 C ATOM 169 C ASP A 13 4.422 -8.366 5.929 1.00 0.00 C ATOM 170 O ASP A 13 5.584 -8.708 6.151 1.00 0.00 O ATOM 171 CB ASP A 13 3.761 -10.201 7.499 1.00 0.00 C ATOM 172 CG ASP A 13 4.237 -9.649 8.828 1.00 0.00 C ATOM 173 OD1 ASP A 13 4.533 -8.438 8.896 1.00 0.00 O ATOM 174 OD2 ASP A 13 4.313 -10.428 9.802 1.00 0.00 O ATOM 0 H ASP A 13 1.487 -9.209 5.425 1.00 0.00 H new ATOM 0 HA ASP A 13 2.661 -8.396 7.141 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.966 -10.925 7.674 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.579 -10.736 7.017 1.00 0.00 H new ATOM 179 N ALA A 14 4.104 -7.353 5.135 1.00 0.00 N ATOM 180 CA ALA A 14 5.118 -6.563 4.457 1.00 0.00 C ATOM 181 C ALA A 14 5.283 -5.196 5.112 1.00 0.00 C ATOM 182 O ALA A 14 4.455 -4.780 5.923 1.00 0.00 O ATOM 183 CB ALA A 14 4.755 -6.411 2.990 1.00 0.00 C ATOM 0 H ALA A 14 3.146 -7.059 4.945 1.00 0.00 H new ATOM 0 HA ALA A 14 6.072 -7.084 4.537 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.518 -5.818 2.486 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.695 -7.396 2.526 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.791 -5.910 2.904 1.00 0.00 H new ATOM 189 N THR A 15 6.358 -4.500 4.753 1.00 0.00 N ATOM 190 CA THR A 15 6.631 -3.178 5.305 1.00 0.00 C ATOM 191 C THR A 15 5.991 -2.091 4.446 1.00 0.00 C ATOM 192 O THR A 15 6.125 -2.093 3.223 1.00 0.00 O ATOM 193 CB THR A 15 8.142 -2.949 5.407 1.00 0.00 C ATOM 194 OG1 THR A 15 8.729 -3.866 6.312 1.00 0.00 O ATOM 195 CG2 THR A 15 8.510 -1.554 5.869 1.00 0.00 C ATOM 0 H THR A 15 7.053 -4.829 4.083 1.00 0.00 H new ATOM 0 HA THR A 15 6.197 -3.127 6.304 1.00 0.00 H new ATOM 0 HB THR A 15 8.521 -3.092 4.395 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.595 -1.462 5.919 1.00 0.00 H new ATOM 0 HG22 THR A 15 8.115 -0.822 5.165 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.085 -1.374 6.856 1.00 0.00 H new ATOM 202 N CYS A 16 5.293 -1.164 5.096 1.00 0.00 N ATOM 203 CA CYS A 16 4.632 -0.073 4.390 1.00 0.00 C ATOM 204 C CYS A 16 5.422 1.224 4.525 1.00 0.00 C ATOM 205 O CYS A 16 5.764 1.643 5.631 1.00 0.00 O ATOM 206 CB CYS A 16 3.212 0.124 4.925 1.00 0.00 C ATOM 207 SG CYS A 16 2.280 1.451 4.092 1.00 0.00 S ATOM 0 H CYS A 16 5.171 -1.147 6.109 1.00 0.00 H new ATOM 0 HA CYS A 16 4.582 -0.338 3.334 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.663 -0.812 4.820 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.264 0.345 5.991 1.00 0.00 H new ATOM 212 N LEU A 17 5.712 1.855 3.391 1.00 0.00 N ATOM 213 CA LEU A 17 6.463 3.105 3.382 1.00 0.00 C ATOM 214 C LEU A 17 5.752 4.161 2.540 1.00 0.00 C ATOM 215 O LEU A 17 4.620 3.961 2.101 1.00 0.00 O ATOM 216 CB LEU A 17 7.876 2.868 2.844 1.00 0.00 C ATOM 217 CG LEU A 17 8.980 2.865 3.905 1.00 0.00 C ATOM 218 CD1 LEU A 17 9.374 1.439 4.263 1.00 0.00 C ATOM 219 CD2 LEU A 17 10.191 3.647 3.420 1.00 0.00 C ATOM 0 H LEU A 17 5.438 1.521 2.467 1.00 0.00 H new ATOM 0 HA LEU A 17 6.529 3.471 4.407 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.894 1.912 2.320 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.102 3.639 2.108 1.00 0.00 H new ATOM 0 HG LEU A 17 8.594 3.351 4.801 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.160 1.457 5.018 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.506 0.909 4.655 1.00 0.00 H new ATOM 0 HD13 LEU A 17 9.739 0.928 3.372 1.00 0.00 H new ATOM 0 HD21 LEU A 17 10.964 3.633 4.188 1.00 0.00 H new ATOM 0 HD22 LEU A 17 10.577 3.191 2.508 1.00 0.00 H new ATOM 0 HD23 LEU A 17 9.901 4.678 3.216 1.00 0.00 H new ATOM 231 N ASP A 18 6.426 5.286 2.321 1.00 0.00 N ATOM 232 CA ASP A 18 5.861 6.375 1.532 1.00 0.00 C ATOM 233 C ASP A 18 6.930 7.026 0.661 1.00 0.00 C ATOM 234 O ASP A 18 8.126 6.831 0.879 1.00 0.00 O ATOM 235 CB ASP A 18 5.228 7.421 2.451 1.00 0.00 C ATOM 236 CG ASP A 18 3.965 8.019 1.860 1.00 0.00 C ATOM 237 OD1 ASP A 18 4.079 8.860 0.944 1.00 0.00 O ATOM 238 OD2 ASP A 18 2.863 7.646 2.315 1.00 0.00 O ATOM 0 H ASP A 18 7.364 5.467 2.679 1.00 0.00 H new ATOM 0 HA ASP A 18 5.092 5.960 0.881 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.995 6.963 3.412 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.948 8.216 2.643 1.00 0.00 H new ATOM 243 N GLN A 19 6.492 7.801 -0.327 1.00 0.00 N ATOM 244 CA GLN A 19 7.413 8.479 -1.230 1.00 0.00 C ATOM 245 C GLN A 19 6.909 9.878 -1.572 1.00 0.00 C ATOM 246 O GLN A 19 7.643 10.860 -1.460 1.00 0.00 O ATOM 247 CB GLN A 19 7.602 7.661 -2.510 1.00 0.00 C ATOM 248 CG GLN A 19 8.902 6.874 -2.542 1.00 0.00 C ATOM 249 CD GLN A 19 9.897 7.430 -3.543 1.00 0.00 C ATOM 250 OE1 GLN A 19 9.526 7.838 -4.643 1.00 0.00 O ATOM 251 NE2 GLN A 19 11.170 7.446 -3.165 1.00 0.00 N ATOM 0 H GLN A 19 5.506 7.974 -0.522 1.00 0.00 H new ATOM 0 HA GLN A 19 8.374 8.574 -0.725 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.766 6.970 -2.617 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.572 8.332 -3.368 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.350 6.880 -1.548 1.00 0.00 H new ATOM 0 HG3 GLN A 19 8.687 5.834 -2.789 1.00 0.00 H new ATOM 0 HE21 GLN A 19 11.433 7.097 -2.243 1.00 0.00 H new ATOM 0 HE22 GLN A 19 11.885 7.807 -3.797 1.00 0.00 H new ATOM 260 N ILE A 20 5.653 9.957 -1.990 1.00 0.00 N ATOM 261 CA ILE A 20 5.045 11.232 -2.350 1.00 0.00 C ATOM 262 C ILE A 20 3.572 11.267 -1.966 1.00 0.00 C ATOM 263 O ILE A 20 3.166 12.025 -1.085 1.00 0.00 O ATOM 264 CB ILE A 20 5.178 11.513 -3.859 1.00 0.00 C ATOM 265 CG1 ILE A 20 6.617 11.278 -4.321 1.00 0.00 C ATOM 266 CG2 ILE A 20 4.742 12.937 -4.174 1.00 0.00 C ATOM 267 CD1 ILE A 20 6.801 11.405 -5.818 1.00 0.00 C ATOM 0 H ILE A 20 5.034 9.152 -2.088 1.00 0.00 H new ATOM 0 HA ILE A 20 5.580 12.004 -1.796 1.00 0.00 H new ATOM 0 HB ILE A 20 4.527 10.826 -4.399 1.00 0.00 H new ATOM 0 HG12 ILE A 20 7.271 11.992 -3.821 1.00 0.00 H new ATOM 0 HG13 ILE A 20 6.932 10.283 -4.008 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.842 13.120 -5.244 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.702 13.073 -3.878 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.370 13.639 -3.626 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.846 11.226 -6.073 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.173 10.673 -6.325 1.00 0.00 H new ATOM 0 HD13 ILE A 20 6.517 12.408 -6.136 1.00 0.00 H new ATOM 279 N GLY A 21 2.776 10.443 -2.634 1.00 0.00 N ATOM 280 CA GLY A 21 1.353 10.391 -2.353 1.00 0.00 C ATOM 281 C GLY A 21 0.749 9.035 -2.662 1.00 0.00 C ATOM 282 O GLY A 21 -0.444 8.933 -2.952 1.00 0.00 O ATOM 0 H GLY A 21 3.090 9.808 -3.367 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.184 10.629 -1.303 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.842 11.155 -2.939 1.00 0.00 H new ATOM 286 N GLU A 22 1.572 7.994 -2.601 1.00 0.00 N ATOM 287 CA GLU A 22 1.110 6.638 -2.877 1.00 0.00 C ATOM 288 C GLU A 22 1.495 5.691 -1.744 1.00 0.00 C ATOM 289 O GLU A 22 2.255 6.058 -0.848 1.00 0.00 O ATOM 290 CB GLU A 22 1.695 6.136 -4.198 1.00 0.00 C ATOM 291 CG GLU A 22 1.154 6.863 -5.419 1.00 0.00 C ATOM 292 CD GLU A 22 0.212 6.005 -6.239 1.00 0.00 C ATOM 293 OE1 GLU A 22 -0.849 5.612 -5.709 1.00 0.00 O ATOM 294 OE2 GLU A 22 0.534 5.726 -7.414 1.00 0.00 O ATOM 0 H GLU A 22 2.562 8.063 -2.363 1.00 0.00 H new ATOM 0 HA GLU A 22 0.023 6.660 -2.955 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.779 6.246 -4.171 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.485 5.071 -4.297 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.632 7.765 -5.099 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.987 7.182 -6.046 1.00 0.00 H new ATOM 301 N PHE A 23 0.965 4.473 -1.791 1.00 0.00 N ATOM 302 CA PHE A 23 1.254 3.476 -0.769 1.00 0.00 C ATOM 303 C PHE A 23 2.342 2.514 -1.235 1.00 0.00 C ATOM 304 O PHE A 23 2.339 2.065 -2.381 1.00 0.00 O ATOM 305 CB PHE A 23 -0.012 2.700 -0.412 1.00 0.00 C ATOM 306 CG PHE A 23 -0.549 1.881 -1.546 1.00 0.00 C ATOM 307 CD1 PHE A 23 -1.382 2.452 -2.493 1.00 0.00 C ATOM 308 CD2 PHE A 23 -0.220 0.542 -1.664 1.00 0.00 C ATOM 309 CE1 PHE A 23 -1.879 1.700 -3.540 1.00 0.00 C ATOM 310 CE2 PHE A 23 -0.714 -0.217 -2.709 1.00 0.00 C ATOM 311 CZ PHE A 23 -1.545 0.363 -3.647 1.00 0.00 C ATOM 0 H PHE A 23 0.334 4.154 -2.526 1.00 0.00 H new ATOM 0 HA PHE A 23 1.614 3.997 0.118 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.199 2.043 0.432 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.779 3.402 -0.086 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.646 3.496 -2.412 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.430 0.085 -0.932 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.527 2.156 -4.274 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -0.450 -1.261 -2.791 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.934 -0.228 -4.464 1.00 0.00 H new ATOM 321 N GLN A 24 3.271 2.201 -0.338 1.00 0.00 N ATOM 322 CA GLN A 24 4.365 1.292 -0.655 1.00 0.00 C ATOM 323 C GLN A 24 4.275 0.023 0.186 1.00 0.00 C ATOM 324 O GLN A 24 3.841 0.060 1.337 1.00 0.00 O ATOM 325 CB GLN A 24 5.712 1.980 -0.418 1.00 0.00 C ATOM 326 CG GLN A 24 6.906 1.153 -0.867 1.00 0.00 C ATOM 327 CD GLN A 24 7.604 1.741 -2.077 1.00 0.00 C ATOM 328 OE1 GLN A 24 7.357 1.331 -3.211 1.00 0.00 O ATOM 329 NE2 GLN A 24 8.483 2.710 -1.841 1.00 0.00 N ATOM 0 H GLN A 24 3.288 2.564 0.615 1.00 0.00 H new ATOM 0 HA GLN A 24 4.285 1.018 -1.707 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.722 2.933 -0.947 1.00 0.00 H new ATOM 0 HB3 GLN A 24 5.814 2.204 0.644 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.618 1.074 -0.045 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.575 0.141 -1.100 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.657 3.019 -0.885 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.984 3.144 -2.616 1.00 0.00 H new ATOM 338 N CYS A 25 4.686 -1.098 -0.397 1.00 0.00 N ATOM 339 CA CYS A 25 4.653 -2.380 0.300 1.00 0.00 C ATOM 340 C CYS A 25 5.885 -3.212 -0.042 1.00 0.00 C ATOM 341 O CYS A 25 6.083 -3.602 -1.193 1.00 0.00 O ATOM 342 CB CYS A 25 3.382 -3.151 -0.065 1.00 0.00 C ATOM 343 SG CYS A 25 3.233 -4.774 0.750 1.00 0.00 S ATOM 0 H CYS A 25 5.046 -1.146 -1.350 1.00 0.00 H new ATOM 0 HA CYS A 25 4.653 -2.185 1.372 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.515 -2.545 0.197 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.356 -3.296 -1.145 1.00 0.00 H new ATOM 348 N ILE A 26 6.711 -3.479 0.963 1.00 0.00 N ATOM 349 CA ILE A 26 7.924 -4.264 0.766 1.00 0.00 C ATOM 350 C ILE A 26 7.653 -5.750 0.969 1.00 0.00 C ATOM 351 O ILE A 26 7.330 -6.188 2.074 1.00 0.00 O ATOM 352 CB ILE A 26 9.043 -3.821 1.728 1.00 0.00 C ATOM 353 CG1 ILE A 26 9.208 -2.301 1.688 1.00 0.00 C ATOM 354 CG2 ILE A 26 10.352 -4.512 1.373 1.00 0.00 C ATOM 355 CD1 ILE A 26 10.292 -1.784 2.609 1.00 0.00 C ATOM 0 H ILE A 26 6.563 -3.164 1.922 1.00 0.00 H new ATOM 0 HA ILE A 26 8.250 -4.093 -0.260 1.00 0.00 H new ATOM 0 HB ILE A 26 8.766 -4.110 2.742 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.435 -1.995 0.667 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.261 -1.834 1.958 1.00 0.00 H new ATOM 0 HG21 ILE A 26 11.133 -4.189 2.062 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.226 -5.592 1.449 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.636 -4.251 0.354 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.352 -0.699 2.527 1.00 0.00 H new ATOM 0 HD12 ILE A 26 10.057 -2.058 3.637 1.00 0.00 H new ATOM 0 HD13 ILE A 26 11.249 -2.222 2.326 1.00 0.00 H new ATOM 367 N CYS A 27 7.782 -6.520 -0.106 1.00 0.00 N ATOM 368 CA CYS A 27 7.550 -7.959 -0.051 1.00 0.00 C ATOM 369 C CYS A 27 8.797 -8.696 0.427 1.00 0.00 C ATOM 370 O CYS A 27 9.877 -8.112 0.527 1.00 0.00 O ATOM 371 CB CYS A 27 7.128 -8.480 -1.427 1.00 0.00 C ATOM 372 SG CYS A 27 5.410 -9.082 -1.498 1.00 0.00 S ATOM 0 H CYS A 27 8.046 -6.171 -1.027 1.00 0.00 H new ATOM 0 HA CYS A 27 6.748 -8.146 0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.253 -7.683 -2.160 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.798 -9.289 -1.719 1.00 0.00 H new ATOM 377 N MET A 28 8.639 -9.983 0.715 1.00 0.00 N ATOM 378 CA MET A 28 9.750 -10.805 1.179 1.00 0.00 C ATOM 379 C MET A 28 10.695 -11.137 0.026 1.00 0.00 C ATOM 380 O MET A 28 10.400 -10.841 -1.132 1.00 0.00 O ATOM 381 CB MET A 28 9.219 -12.093 1.816 1.00 0.00 C ATOM 382 CG MET A 28 9.433 -12.160 3.319 1.00 0.00 C ATOM 383 SD MET A 28 9.721 -13.841 3.905 1.00 0.00 S ATOM 384 CE MET A 28 11.359 -13.677 4.609 1.00 0.00 C ATOM 0 H MET A 28 7.752 -10.480 0.635 1.00 0.00 H new ATOM 0 HA MET A 28 10.308 -10.242 1.927 1.00 0.00 H new ATOM 0 HB2 MET A 28 8.153 -12.181 1.605 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.708 -12.948 1.349 1.00 0.00 H new ATOM 0 HG2 MET A 28 10.284 -11.534 3.589 1.00 0.00 H new ATOM 0 HG3 MET A 28 8.560 -11.747 3.825 1.00 0.00 H new ATOM 0 HE1 MET A 28 12.091 -14.122 3.935 1.00 0.00 H new ATOM 0 HE2 MET A 28 11.590 -12.621 4.750 1.00 0.00 H new ATOM 0 HE3 MET A 28 11.394 -14.188 5.571 1.00 0.00 H new ATOM 394 N PRO A 29 11.848 -11.759 0.326 1.00 0.00 N ATOM 395 CA PRO A 29 12.832 -12.127 -0.695 1.00 0.00 C ATOM 396 C PRO A 29 12.399 -13.344 -1.506 1.00 0.00 C ATOM 397 O PRO A 29 12.828 -14.467 -1.237 1.00 0.00 O ATOM 398 CB PRO A 29 14.080 -12.443 0.123 1.00 0.00 C ATOM 399 CG PRO A 29 13.557 -12.922 1.432 1.00 0.00 C ATOM 400 CD PRO A 29 12.286 -12.153 1.681 1.00 0.00 C ATOM 0 HA PRO A 29 12.976 -11.336 -1.431 1.00 0.00 H new ATOM 0 HB2 PRO A 29 14.691 -13.204 -0.363 1.00 0.00 H new ATOM 0 HB3 PRO A 29 14.708 -11.561 0.246 1.00 0.00 H new ATOM 0 HG2 PRO A 29 13.365 -13.995 1.406 1.00 0.00 H new ATOM 0 HG3 PRO A 29 14.281 -12.747 2.228 1.00 0.00 H new ATOM 0 HD2 PRO A 29 11.537 -12.767 2.182 1.00 0.00 H new ATOM 0 HD3 PRO A 29 12.461 -11.284 2.315 1.00 0.00 H new ATOM 408 N GLY A 30 11.547 -13.113 -2.499 1.00 0.00 N ATOM 409 CA GLY A 30 11.067 -14.199 -3.335 1.00 0.00 C ATOM 410 C GLY A 30 9.562 -14.367 -3.259 1.00 0.00 C ATOM 411 O GLY A 30 9.055 -15.489 -3.257 1.00 0.00 O ATOM 0 H GLY A 30 11.180 -12.193 -2.740 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.357 -14.013 -4.369 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.549 -15.128 -3.031 1.00 0.00 H new ATOM 415 N TYR A 31 8.847 -13.248 -3.195 1.00 0.00 N ATOM 416 CA TYR A 31 7.392 -13.274 -3.117 1.00 0.00 C ATOM 417 C TYR A 31 6.768 -12.826 -4.435 1.00 0.00 C ATOM 418 O TYR A 31 7.473 -12.573 -5.413 1.00 0.00 O ATOM 419 CB TYR A 31 6.910 -12.373 -1.979 1.00 0.00 C ATOM 420 CG TYR A 31 6.773 -13.088 -0.652 1.00 0.00 C ATOM 421 CD1 TYR A 31 7.680 -14.071 -0.272 1.00 0.00 C ATOM 422 CD2 TYR A 31 5.737 -12.778 0.221 1.00 0.00 C ATOM 423 CE1 TYR A 31 7.557 -14.724 0.939 1.00 0.00 C ATOM 424 CE2 TYR A 31 5.608 -13.428 1.434 1.00 0.00 C ATOM 425 CZ TYR A 31 6.520 -14.399 1.788 1.00 0.00 C ATOM 426 OH TYR A 31 6.394 -15.048 2.995 1.00 0.00 O ATOM 0 H TYR A 31 9.252 -12.312 -3.196 1.00 0.00 H new ATOM 0 HA TYR A 31 7.080 -14.299 -2.920 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.608 -11.543 -1.864 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.946 -11.943 -2.251 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.494 -14.328 -0.934 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.021 -12.017 -0.053 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.270 -15.485 1.220 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.797 -13.176 2.101 1.00 0.00 H new ATOM 0 HH TYR A 31 7.204 -14.907 3.528 1.00 0.00 H new ATOM 436 N GLU A 32 5.442 -12.733 -4.455 1.00 0.00 N ATOM 437 CA GLU A 32 4.723 -12.317 -5.654 1.00 0.00 C ATOM 438 C GLU A 32 3.439 -11.578 -5.288 1.00 0.00 C ATOM 439 O GLU A 32 3.108 -11.433 -4.111 1.00 0.00 O ATOM 440 CB GLU A 32 4.395 -13.530 -6.525 1.00 0.00 C ATOM 441 CG GLU A 32 5.613 -14.143 -7.197 1.00 0.00 C ATOM 442 CD GLU A 32 6.122 -13.308 -8.356 1.00 0.00 C ATOM 443 OE1 GLU A 32 5.820 -12.096 -8.391 1.00 0.00 O ATOM 444 OE2 GLU A 32 6.821 -13.865 -9.227 1.00 0.00 O ATOM 0 H GLU A 32 4.844 -12.940 -3.655 1.00 0.00 H new ATOM 0 HA GLU A 32 5.365 -11.639 -6.216 1.00 0.00 H new ATOM 0 HB2 GLU A 32 3.910 -14.288 -5.910 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.678 -13.234 -7.291 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.409 -14.260 -6.461 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.361 -15.141 -7.556 1.00 0.00 H new ATOM 451 N GLY A 33 2.721 -11.111 -6.305 1.00 0.00 N ATOM 452 CA GLY A 33 1.482 -10.393 -6.071 1.00 0.00 C ATOM 453 C GLY A 33 1.690 -8.895 -5.969 1.00 0.00 C ATOM 454 O GLY A 33 2.825 -8.421 -5.915 1.00 0.00 O ATOM 0 H GLY A 33 2.976 -11.217 -7.287 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.784 -10.605 -6.881 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.023 -10.756 -5.151 1.00 0.00 H new ATOM 458 N VAL A 34 0.591 -8.147 -5.945 1.00 0.00 N ATOM 459 CA VAL A 34 0.657 -6.694 -5.850 1.00 0.00 C ATOM 460 C VAL A 34 0.652 -6.239 -4.396 1.00 0.00 C ATOM 461 O VAL A 34 1.477 -5.420 -3.988 1.00 0.00 O ATOM 462 CB VAL A 34 -0.518 -6.029 -6.590 1.00 0.00 C ATOM 463 CG1 VAL A 34 -0.325 -4.521 -6.653 1.00 0.00 C ATOM 464 CG2 VAL A 34 -0.669 -6.612 -7.986 1.00 0.00 C ATOM 0 H VAL A 34 -0.356 -8.524 -5.990 1.00 0.00 H new ATOM 0 HA VAL A 34 1.591 -6.388 -6.320 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.434 -6.232 -6.035 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.165 -4.068 -7.180 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.271 -4.118 -5.641 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.600 -4.294 -7.183 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.504 -6.130 -8.493 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.247 -6.442 -8.552 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.858 -7.683 -7.915 1.00 0.00 H new ATOM 474 N TYR A 35 -0.282 -6.775 -3.615 1.00 0.00 N ATOM 475 CA TYR A 35 -0.392 -6.424 -2.204 1.00 0.00 C ATOM 476 C TYR A 35 0.286 -7.473 -1.328 1.00 0.00 C ATOM 477 O TYR A 35 -0.119 -7.699 -0.188 1.00 0.00 O ATOM 478 CB TYR A 35 -1.864 -6.283 -1.805 1.00 0.00 C ATOM 479 CG TYR A 35 -2.388 -4.865 -1.903 1.00 0.00 C ATOM 480 CD1 TYR A 35 -1.980 -4.020 -2.928 1.00 0.00 C ATOM 481 CD2 TYR A 35 -3.292 -4.372 -0.969 1.00 0.00 C ATOM 482 CE1 TYR A 35 -2.456 -2.727 -3.020 1.00 0.00 C ATOM 483 CE2 TYR A 35 -3.773 -3.078 -1.055 1.00 0.00 C ATOM 484 CZ TYR A 35 -3.352 -2.261 -2.081 1.00 0.00 C ATOM 485 OH TYR A 35 -3.828 -0.973 -2.170 1.00 0.00 O ATOM 0 H TYR A 35 -0.973 -7.453 -3.936 1.00 0.00 H new ATOM 0 HA TYR A 35 0.112 -5.469 -2.052 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.468 -6.929 -2.443 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.990 -6.638 -0.782 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.278 -4.381 -3.666 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -3.624 -5.010 -0.163 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -2.128 -2.084 -3.823 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -4.475 -2.710 -0.321 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.153 -0.403 -2.595 1.00 0.00 H new ATOM 495 N CYS A 36 1.319 -8.112 -1.870 1.00 0.00 N ATOM 496 CA CYS A 36 2.053 -9.140 -1.139 1.00 0.00 C ATOM 497 C CYS A 36 1.106 -10.208 -0.602 1.00 0.00 C ATOM 498 O CYS A 36 0.550 -10.070 0.487 1.00 0.00 O ATOM 499 CB CYS A 36 2.841 -8.512 0.013 1.00 0.00 C ATOM 500 SG CYS A 36 4.361 -7.653 -0.509 1.00 0.00 S ATOM 0 H CYS A 36 1.667 -7.936 -2.813 1.00 0.00 H new ATOM 0 HA CYS A 36 2.750 -9.614 -1.830 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.198 -7.805 0.536 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.104 -9.292 0.727 1.00 0.00 H new ATOM 505 N GLU A 37 0.925 -11.272 -1.377 1.00 0.00 N ATOM 506 CA GLU A 37 0.043 -12.364 -0.982 1.00 0.00 C ATOM 507 C GLU A 37 0.195 -13.554 -1.926 1.00 0.00 C ATOM 508 O GLU A 37 0.180 -14.706 -1.492 1.00 0.00 O ATOM 509 CB GLU A 37 -1.412 -11.887 -0.966 1.00 0.00 C ATOM 510 CG GLU A 37 -2.413 -12.983 -0.635 1.00 0.00 C ATOM 511 CD GLU A 37 -3.519 -13.094 -1.665 1.00 0.00 C ATOM 512 OE1 GLU A 37 -3.928 -12.047 -2.213 1.00 0.00 O ATOM 513 OE2 GLU A 37 -3.976 -14.226 -1.926 1.00 0.00 O ATOM 0 H GLU A 37 1.377 -11.401 -2.282 1.00 0.00 H new ATOM 0 HA GLU A 37 0.324 -12.685 0.021 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.513 -11.083 -0.237 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.657 -11.466 -1.941 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.891 -13.937 -0.564 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.851 -12.786 0.343 1.00 0.00 H new ATOM 520 N ILE A 38 0.340 -13.269 -3.215 1.00 0.00 N ATOM 521 CA ILE A 38 0.494 -14.316 -4.217 1.00 0.00 C ATOM 522 C ILE A 38 1.964 -14.666 -4.423 1.00 0.00 C ATOM 523 O ILE A 38 2.298 -15.790 -4.798 1.00 0.00 O ATOM 524 CB ILE A 38 -0.113 -13.895 -5.568 1.00 0.00 C ATOM 525 CG1 ILE A 38 -1.520 -13.329 -5.367 1.00 0.00 C ATOM 526 CG2 ILE A 38 -0.141 -15.075 -6.528 1.00 0.00 C ATOM 527 CD1 ILE A 38 -2.514 -14.350 -4.856 1.00 0.00 C ATOM 0 H ILE A 38 0.354 -12.321 -3.591 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.039 -15.191 -3.844 1.00 0.00 H new ATOM 0 HB ILE A 38 0.512 -13.115 -6.002 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.472 -12.497 -4.664 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.880 -12.926 -6.314 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.573 -14.761 -7.478 1.00 0.00 H new ATOM 0 HG22 ILE A 38 0.875 -15.435 -6.692 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.745 -15.876 -6.102 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.490 -13.880 -4.737 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -2.591 -15.171 -5.569 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -2.177 -14.736 -3.894 1.00 0.00 H new TER 539 ILE A 38 HETATM 540 C1 FUC A 39 10.082 -4.106 6.143 1.00 0.00 C HETATM 541 C2 FUC A 39 10.654 -4.755 7.400 1.00 0.00 C HETATM 542 C3 FUC A 39 9.969 -6.094 7.649 1.00 0.00 C HETATM 543 C4 FUC A 39 10.086 -6.968 6.406 1.00 0.00 C HETATM 544 C5 FUC A 39 9.541 -6.220 5.191 1.00 0.00 C HETATM 545 C6 FUC A 39 9.700 -7.007 3.904 1.00 0.00 C HETATM 546 O2 FUC A 39 10.451 -3.900 8.515 1.00 0.00 O HETATM 547 O3 FUC A 39 10.590 -6.756 8.768 1.00 0.00 O HETATM 548 O4 FUC A 39 11.447 -7.309 6.187 1.00 0.00 O HETATM 549 O5 FUC A 39 10.243 -4.975 5.020 1.00 0.00 O HETATM 0 HO4 FUC A 39 11.902 -7.408 7.049 1.00 0.00 H new HETATM 0 HO2 FUC A 39 9.630 -3.381 8.384 1.00 0.00 H new HETATM 0 H63 FUC A 39 10.757 -7.207 3.728 1.00 0.00 H new HETATM 0 H62 FUC A 39 9.161 -7.951 3.986 1.00 0.00 H new HETATM 0 H61 FUC A 39 9.296 -6.430 3.072 1.00 0.00 H new HETATM 0 H5 FUC A 39 8.480 -6.059 5.383 1.00 0.00 H new HETATM 0 H4 FUC A 39 9.505 -7.879 6.554 1.00 0.00 H new HETATM 0 H3 FUC A 39 8.916 -5.924 7.872 1.00 0.00 H new HETATM 0 H2 FUC A 39 11.723 -4.920 7.262 1.00 0.00 H new HETATM 560 C1 NAG A 40 9.729 -7.356 9.671 1.00 0.00 C HETATM 561 C2 NAG A 40 10.528 -7.988 10.805 1.00 0.00 C HETATM 562 C3 NAG A 40 9.582 -8.569 11.850 1.00 0.00 C HETATM 563 C4 NAG A 40 8.600 -7.498 12.310 1.00 0.00 C HETATM 564 C5 NAG A 40 7.889 -6.884 11.108 1.00 0.00 C HETATM 565 C6 NAG A 40 6.967 -5.748 11.500 1.00 0.00 C HETATM 566 C7 NAG A 40 12.634 -9.153 10.708 1.00 0.00 C HETATM 567 C8 NAG A 40 13.513 -10.183 10.018 1.00 0.00 C HETATM 568 N2 NAG A 40 11.381 -9.037 10.280 1.00 0.00 N HETATM 569 O3 NAG A 40 10.330 -9.039 12.961 1.00 0.00 O HETATM 570 O4 NAG A 40 7.642 -8.076 13.185 1.00 0.00 O HETATM 571 O5 NAG A 40 8.854 -6.348 10.184 1.00 0.00 O HETATM 572 O6 NAG A 40 6.191 -6.088 12.641 1.00 0.00 O HETATM 573 O7 NAG A 40 13.095 -8.462 11.616 1.00 0.00 O HETATM 0 HO6 NAG A 40 5.606 -5.337 12.874 1.00 0.00 H new HETATM 0 HO4 NAG A 40 6.829 -7.528 13.188 1.00 0.00 H new HETATM 0 HO3 NAG A 40 9.720 -9.411 13.632 1.00 0.00 H new HETATM 0 HN2 NAG A 40 11.019 -9.686 9.582 1.00 0.00 H new HETATM 0 H83 NAG A 40 13.074 -11.174 10.135 1.00 0.00 H new HETATM 0 H82 NAG A 40 13.590 -9.944 8.957 1.00 0.00 H new HETATM 0 H81 NAG A 40 14.507 -10.171 10.465 1.00 0.00 H new HETATM 0 H62 NAG A 40 7.555 -4.854 11.710 1.00 0.00 H new HETATM 0 H61 NAG A 40 6.307 -5.507 10.666 1.00 0.00 H new HETATM 0 H5 NAG A 40 7.302 -7.685 10.658 1.00 0.00 H new HETATM 0 H4 NAG A 40 9.149 -6.716 12.834 1.00 0.00 H new HETATM 0 H3 NAG A 40 9.028 -9.398 11.410 1.00 0.00 H new HETATM 0 H2 NAG A 40 11.146 -7.222 11.272 1.00 0.00 H new