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+ 179:sc= 0.603 (180deg=0.552) USER MOD Single : A 3 ASN : amide:sc= -0.0842 K(o=-0.084,f=-1.3) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -1.07 K(o=-1.1,f=-4.5!) USER MOD Single : A 11 GLN : amide:sc=-0.00401 K(o=-0.004,f=-1.2) USER MOD Single : A 12 ASN : amide:sc= -1.87 K(o=-1.9,f=-4.3!) USER MOD Single : A 19 GLN : amide:sc= -4.57! C(o=-4.6!,f=-8.5!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 MET CE :methyl -142:sc= -0.396 (180deg=-1.43) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 59:sc= 0.555 USER MOD Single : A 39 FUC O2 : rot 38:sc= 0.0137 USER MOD Single : A 39 FUC O4 : rot 32:sc= 0.0436 USER MOD Single : A 40 NAG O3 : rot 180:sc= 0 USER MOD Single : A 40 NAG O4 : rot 150:sc= -0.0228 USER MOD Single : A 40 NAG O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -13.198 6.928 -0.621 1.00 0.00 N ATOM 2 CA ASP A 1 -12.752 5.558 -0.391 1.00 0.00 C ATOM 3 C ASP A 1 -11.229 5.474 -0.400 1.00 0.00 C ATOM 4 O ASP A 1 -10.611 5.343 -1.457 1.00 0.00 O ATOM 5 CB ASP A 1 -13.333 4.623 -1.453 1.00 0.00 C ATOM 6 CG ASP A 1 -13.176 5.173 -2.858 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.372 6.111 -3.042 1.00 0.00 O ATOM 8 OD2 ASP A 1 -13.858 4.665 -3.773 1.00 0.00 O ATOM 0 H1 ASP A 1 -14.238 6.958 -0.628 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.839 7.542 0.137 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.836 7.262 -1.537 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.110 5.246 0.590 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.839 3.653 -1.388 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -14.390 4.457 -1.247 1.00 0.00 H new ATOM 13 N VAL A 2 -10.629 5.550 0.783 1.00 0.00 N ATOM 14 CA VAL A 2 -9.179 5.482 0.911 1.00 0.00 C ATOM 15 C VAL A 2 -8.689 4.040 0.853 1.00 0.00 C ATOM 16 O VAL A 2 -9.326 3.135 1.394 1.00 0.00 O ATOM 17 CB VAL A 2 -8.699 6.122 2.228 1.00 0.00 C ATOM 18 CG1 VAL A 2 -8.995 7.613 2.235 1.00 0.00 C ATOM 19 CG2 VAL A 2 -9.347 5.437 3.421 1.00 0.00 C ATOM 0 H VAL A 2 -11.125 5.659 1.667 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.762 6.039 0.072 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.620 5.989 2.304 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.649 8.048 3.173 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.480 8.090 1.402 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.069 7.771 2.136 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.996 5.902 4.342 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.430 5.537 3.354 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.079 4.380 3.423 1.00 0.00 H new ATOM 29 N ASN A 3 -7.554 3.830 0.194 1.00 0.00 N ATOM 30 CA ASN A 3 -6.980 2.496 0.068 1.00 0.00 C ATOM 31 C ASN A 3 -5.507 2.570 -0.322 1.00 0.00 C ATOM 32 O ASN A 3 -5.147 2.352 -1.480 1.00 0.00 O ATOM 33 CB ASN A 3 -7.756 1.681 -0.970 1.00 0.00 C ATOM 34 CG ASN A 3 -7.890 0.223 -0.578 1.00 0.00 C ATOM 35 OD1 ASN A 3 -7.202 -0.255 0.325 1.00 0.00 O ATOM 36 ND2 ASN A 3 -8.778 -0.493 -1.257 1.00 0.00 N ATOM 0 H ASN A 3 -7.014 4.566 -0.261 1.00 0.00 H new ATOM 0 HA ASN A 3 -7.054 2.003 1.037 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -8.749 2.112 -1.098 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -7.251 1.750 -1.934 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -8.912 -1.480 -1.038 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -9.327 -0.056 -1.997 1.00 0.00 H new ATOM 43 N GLU A 4 -4.658 2.879 0.652 1.00 0.00 N ATOM 44 CA GLU A 4 -3.223 2.981 0.413 1.00 0.00 C ATOM 45 C GLU A 4 -2.443 2.144 1.424 1.00 0.00 C ATOM 46 O GLU A 4 -2.046 1.017 1.134 1.00 0.00 O ATOM 47 CB GLU A 4 -2.775 4.444 0.478 1.00 0.00 C ATOM 48 CG GLU A 4 -3.199 5.264 -0.729 1.00 0.00 C ATOM 49 CD GLU A 4 -2.570 6.644 -0.748 1.00 0.00 C ATOM 50 OE1 GLU A 4 -1.635 6.883 0.044 1.00 0.00 O ATOM 51 OE2 GLU A 4 -3.014 7.487 -1.557 1.00 0.00 O ATOM 0 H GLU A 4 -4.939 3.063 1.615 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.016 2.594 -0.585 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.184 4.901 1.379 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.689 4.479 0.568 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.925 4.731 -1.640 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.284 5.364 -0.733 1.00 0.00 H new ATOM 58 N CYS A 5 -2.232 2.701 2.611 1.00 0.00 N ATOM 59 CA CYS A 5 -1.505 2.004 3.665 1.00 0.00 C ATOM 60 C CYS A 5 -1.992 2.441 5.043 1.00 0.00 C ATOM 61 O CYS A 5 -1.338 3.231 5.724 1.00 0.00 O ATOM 62 CB CYS A 5 0.000 2.255 3.529 1.00 0.00 C ATOM 63 SG CYS A 5 1.010 0.741 3.573 1.00 0.00 S ATOM 0 H CYS A 5 -2.554 3.634 2.868 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.694 0.936 3.560 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.188 2.777 2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.322 2.918 4.333 1.00 0.00 H new ATOM 68 N ILE A 6 -3.146 1.921 5.449 1.00 0.00 N ATOM 69 CA ILE A 6 -3.721 2.256 6.746 1.00 0.00 C ATOM 70 C ILE A 6 -3.505 1.132 7.750 1.00 0.00 C ATOM 71 O ILE A 6 -2.766 1.287 8.722 1.00 0.00 O ATOM 72 CB ILE A 6 -5.227 2.548 6.635 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.505 3.496 5.467 1.00 0.00 C ATOM 74 CG2 ILE A 6 -5.751 3.133 7.938 1.00 0.00 C ATOM 75 CD1 ILE A 6 -4.900 4.871 5.648 1.00 0.00 C ATOM 0 H ILE A 6 -3.701 1.266 4.898 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.210 3.154 7.095 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.749 1.610 6.445 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.115 3.054 4.550 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.583 3.596 5.339 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.818 3.334 7.843 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.586 2.423 8.748 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.225 4.062 8.157 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.137 5.490 4.782 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.309 5.333 6.547 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.818 4.782 5.745 1.00 0.00 H new ATOM 87 N SER A 7 -4.154 0.001 7.507 1.00 0.00 N ATOM 88 CA SER A 7 -4.037 -1.154 8.386 1.00 0.00 C ATOM 89 C SER A 7 -3.275 -2.285 7.699 1.00 0.00 C ATOM 90 O SER A 7 -3.772 -3.406 7.589 1.00 0.00 O ATOM 91 CB SER A 7 -5.424 -1.637 8.811 1.00 0.00 C ATOM 92 OG SER A 7 -5.367 -2.334 10.043 1.00 0.00 O ATOM 0 H SER A 7 -4.769 -0.141 6.706 1.00 0.00 H new ATOM 0 HA SER A 7 -3.479 -0.853 9.272 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.097 -0.784 8.903 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.838 -2.288 8.041 1.00 0.00 H new ATOM 0 HG SER A 7 -6.267 -2.631 10.293 1.00 0.00 H new ATOM 98 N ASN A 8 -2.066 -1.981 7.239 1.00 0.00 N ATOM 99 CA ASN A 8 -1.234 -2.971 6.565 1.00 0.00 C ATOM 100 C ASN A 8 -1.953 -3.552 5.348 1.00 0.00 C ATOM 101 O ASN A 8 -2.692 -4.530 5.464 1.00 0.00 O ATOM 102 CB ASN A 8 -0.858 -4.090 7.536 1.00 0.00 C ATOM 103 CG ASN A 8 -0.001 -5.156 6.898 1.00 0.00 C ATOM 104 OD1 ASN A 8 0.336 -5.079 5.716 1.00 0.00 O ATOM 105 ND2 ASN A 8 0.358 -6.160 7.683 1.00 0.00 N ATOM 0 H ASN A 8 -1.641 -1.058 7.321 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.326 -2.476 6.221 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.326 -3.663 8.386 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.767 -4.547 7.926 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.939 -6.913 7.314 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.054 -6.180 8.656 1.00 0.00 H new ATOM 112 N PRO A 9 -1.749 -2.956 4.158 1.00 0.00 N ATOM 113 CA PRO A 9 -2.385 -3.425 2.923 1.00 0.00 C ATOM 114 C PRO A 9 -1.914 -4.819 2.526 1.00 0.00 C ATOM 115 O PRO A 9 -2.700 -5.640 2.052 1.00 0.00 O ATOM 116 CB PRO A 9 -1.950 -2.395 1.874 1.00 0.00 C ATOM 117 CG PRO A 9 -0.716 -1.776 2.431 1.00 0.00 C ATOM 118 CD PRO A 9 -0.884 -1.785 3.924 1.00 0.00 C ATOM 0 HA PRO A 9 -3.467 -3.506 3.031 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.754 -2.869 0.912 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.726 -1.648 1.709 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.170 -2.338 2.135 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.588 -0.759 2.059 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.073 -1.882 4.436 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.346 -0.865 4.283 1.00 0.00 H new ATOM 126 N CYS A 10 -0.625 -5.083 2.723 1.00 0.00 N ATOM 127 CA CYS A 10 -0.052 -6.381 2.386 1.00 0.00 C ATOM 128 C CYS A 10 -0.770 -7.498 3.134 1.00 0.00 C ATOM 129 O CYS A 10 -1.025 -7.393 4.334 1.00 0.00 O ATOM 130 CB CYS A 10 1.442 -6.404 2.713 1.00 0.00 C ATOM 131 SG CYS A 10 2.495 -5.679 1.414 1.00 0.00 S ATOM 0 H CYS A 10 0.041 -4.416 3.114 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.181 -6.544 1.316 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.608 -5.864 3.645 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.751 -7.435 2.883 1.00 0.00 H new ATOM 136 N GLN A 11 -1.103 -8.564 2.416 1.00 0.00 N ATOM 137 CA GLN A 11 -1.803 -9.698 3.006 1.00 0.00 C ATOM 138 C GLN A 11 -0.834 -10.815 3.380 1.00 0.00 C ATOM 139 O GLN A 11 -1.170 -11.995 3.280 1.00 0.00 O ATOM 140 CB GLN A 11 -2.850 -10.231 2.027 1.00 0.00 C ATOM 141 CG GLN A 11 -4.180 -9.500 2.100 1.00 0.00 C ATOM 142 CD GLN A 11 -5.015 -9.927 3.291 1.00 0.00 C ATOM 143 OE1 GLN A 11 -4.578 -10.734 4.112 1.00 0.00 O ATOM 144 NE2 GLN A 11 -6.224 -9.389 3.390 1.00 0.00 N ATOM 0 H GLN A 11 -0.899 -8.667 1.422 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.294 -9.353 3.916 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.458 -10.155 1.013 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.016 -11.290 2.226 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.998 -8.427 2.155 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.741 -9.682 1.183 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.546 -8.724 2.686 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.832 -9.640 4.170 1.00 0.00 H new ATOM 153 N ASN A 12 0.368 -10.444 3.805 1.00 0.00 N ATOM 154 CA ASN A 12 1.371 -11.433 4.183 1.00 0.00 C ATOM 155 C ASN A 12 2.304 -10.911 5.277 1.00 0.00 C ATOM 156 O ASN A 12 3.351 -11.505 5.540 1.00 0.00 O ATOM 157 CB ASN A 12 2.179 -11.846 2.954 1.00 0.00 C ATOM 158 CG ASN A 12 1.503 -12.940 2.165 1.00 0.00 C ATOM 159 OD1 ASN A 12 0.608 -13.623 2.661 1.00 0.00 O ATOM 160 ND2 ASN A 12 1.931 -13.111 0.926 1.00 0.00 N ATOM 0 H ASN A 12 0.671 -9.474 3.896 1.00 0.00 H new ATOM 0 HA ASN A 12 0.849 -12.300 4.587 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.329 -10.978 2.312 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.166 -12.185 3.268 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.516 -13.834 0.338 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.676 -12.520 0.558 1.00 0.00 H new ATOM 167 N ASP A 13 1.925 -9.807 5.916 1.00 0.00 N ATOM 168 CA ASP A 13 2.735 -9.220 6.981 1.00 0.00 C ATOM 169 C ASP A 13 4.003 -8.603 6.406 1.00 0.00 C ATOM 170 O ASP A 13 5.116 -8.945 6.807 1.00 0.00 O ATOM 171 CB ASP A 13 3.092 -10.277 8.030 1.00 0.00 C ATOM 172 CG ASP A 13 3.080 -9.718 9.439 1.00 0.00 C ATOM 173 OD1 ASP A 13 1.978 -9.446 9.960 1.00 0.00 O ATOM 174 OD2 ASP A 13 4.173 -9.553 10.022 1.00 0.00 O ATOM 0 H ASP A 13 1.063 -9.301 5.715 1.00 0.00 H new ATOM 0 HA ASP A 13 2.151 -8.436 7.462 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.385 -11.104 7.964 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.080 -10.683 7.811 1.00 0.00 H new ATOM 179 N ALA A 14 3.821 -7.695 5.457 1.00 0.00 N ATOM 180 CA ALA A 14 4.938 -7.028 4.812 1.00 0.00 C ATOM 181 C ALA A 14 5.174 -5.643 5.407 1.00 0.00 C ATOM 182 O ALA A 14 4.466 -5.221 6.321 1.00 0.00 O ATOM 183 CB ALA A 14 4.684 -6.935 3.316 1.00 0.00 C ATOM 0 H ALA A 14 2.904 -7.404 5.117 1.00 0.00 H new ATOM 0 HA ALA A 14 5.840 -7.616 4.985 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.524 -6.434 2.835 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.574 -7.938 2.903 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.771 -6.367 3.137 1.00 0.00 H new ATOM 189 N THR A 15 6.173 -4.941 4.883 1.00 0.00 N ATOM 190 CA THR A 15 6.502 -3.604 5.365 1.00 0.00 C ATOM 191 C THR A 15 5.896 -2.534 4.460 1.00 0.00 C ATOM 192 O THR A 15 5.603 -2.789 3.291 1.00 0.00 O ATOM 193 CB THR A 15 8.021 -3.429 5.444 1.00 0.00 C ATOM 194 OG1 THR A 15 8.584 -4.356 6.355 1.00 0.00 O ATOM 195 CG2 THR A 15 8.445 -2.043 5.882 1.00 0.00 C ATOM 0 H THR A 15 6.769 -5.275 4.125 1.00 0.00 H new ATOM 0 HA THR A 15 6.079 -3.488 6.363 1.00 0.00 H new ATOM 0 HB THR A 15 8.383 -3.598 4.430 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.533 -1.989 5.916 1.00 0.00 H new ATOM 0 HG22 THR A 15 8.067 -1.306 5.173 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.040 -1.835 6.872 1.00 0.00 H new ATOM 202 N CYS A 16 5.714 -1.337 5.009 1.00 0.00 N ATOM 203 CA CYS A 16 5.144 -0.228 4.254 1.00 0.00 C ATOM 204 C CYS A 16 6.007 1.023 4.386 1.00 0.00 C ATOM 205 O CYS A 16 6.528 1.317 5.463 1.00 0.00 O ATOM 206 CB CYS A 16 3.722 0.068 4.736 1.00 0.00 C ATOM 207 SG CYS A 16 2.900 1.428 3.848 1.00 0.00 S ATOM 0 H CYS A 16 5.953 -1.111 5.974 1.00 0.00 H new ATOM 0 HA CYS A 16 5.113 -0.517 3.203 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.120 -0.835 4.632 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.754 0.310 5.798 1.00 0.00 H new ATOM 212 N LEU A 17 6.151 1.756 3.287 1.00 0.00 N ATOM 213 CA LEU A 17 6.949 2.977 3.282 1.00 0.00 C ATOM 214 C LEU A 17 6.173 4.128 2.648 1.00 0.00 C ATOM 215 O LEU A 17 6.269 4.366 1.444 1.00 0.00 O ATOM 216 CB LEU A 17 8.262 2.749 2.528 1.00 0.00 C ATOM 217 CG LEU A 17 9.524 2.815 3.392 1.00 0.00 C ATOM 218 CD1 LEU A 17 9.579 4.127 4.157 1.00 0.00 C ATOM 219 CD2 LEU A 17 9.574 1.634 4.350 1.00 0.00 C ATOM 0 H LEU A 17 5.726 1.526 2.389 1.00 0.00 H new ATOM 0 HA LEU A 17 7.175 3.242 4.315 1.00 0.00 H new ATOM 0 HB2 LEU A 17 8.221 1.773 2.045 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.343 3.494 1.736 1.00 0.00 H new ATOM 0 HG LEU A 17 10.394 2.764 2.737 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.483 4.156 4.766 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.589 4.959 3.453 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.704 4.209 4.802 1.00 0.00 H new ATOM 0 HD21 LEU A 17 10.477 1.696 4.957 1.00 0.00 H new ATOM 0 HD22 LEU A 17 8.699 1.655 4.999 1.00 0.00 H new ATOM 0 HD23 LEU A 17 9.582 0.704 3.781 1.00 0.00 H new ATOM 231 N ASP A 18 5.404 4.839 3.466 1.00 0.00 N ATOM 232 CA ASP A 18 4.610 5.964 2.986 1.00 0.00 C ATOM 233 C ASP A 18 5.493 7.175 2.705 1.00 0.00 C ATOM 234 O ASP A 18 5.657 8.048 3.558 1.00 0.00 O ATOM 235 CB ASP A 18 3.534 6.330 4.010 1.00 0.00 C ATOM 236 CG ASP A 18 2.569 7.375 3.484 1.00 0.00 C ATOM 237 OD1 ASP A 18 3.013 8.510 3.212 1.00 0.00 O ATOM 238 OD2 ASP A 18 1.369 7.059 3.345 1.00 0.00 O ATOM 0 H ASP A 18 5.314 4.656 4.465 1.00 0.00 H new ATOM 0 HA ASP A 18 4.129 5.664 2.055 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.979 5.433 4.287 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.011 6.703 4.917 1.00 0.00 H new ATOM 243 N GLN A 19 6.057 7.223 1.502 1.00 0.00 N ATOM 244 CA GLN A 19 6.922 8.330 1.106 1.00 0.00 C ATOM 245 C GLN A 19 6.249 9.187 0.038 1.00 0.00 C ATOM 246 O GLN A 19 6.450 10.400 -0.016 1.00 0.00 O ATOM 247 CB GLN A 19 8.261 7.798 0.589 1.00 0.00 C ATOM 248 CG GLN A 19 9.443 8.177 1.466 1.00 0.00 C ATOM 249 CD GLN A 19 9.637 7.222 2.627 1.00 0.00 C ATOM 250 OE1 GLN A 19 10.434 6.288 2.551 1.00 0.00 O ATOM 251 NE2 GLN A 19 8.906 7.454 3.712 1.00 0.00 N ATOM 0 H GLN A 19 5.931 6.509 0.785 1.00 0.00 H new ATOM 0 HA GLN A 19 7.104 8.952 1.982 1.00 0.00 H new ATOM 0 HB2 GLN A 19 8.207 6.712 0.515 1.00 0.00 H new ATOM 0 HB3 GLN A 19 8.429 8.178 -0.419 1.00 0.00 H new ATOM 0 HG2 GLN A 19 10.349 8.196 0.860 1.00 0.00 H new ATOM 0 HG3 GLN A 19 9.296 9.186 1.851 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.257 8.241 3.731 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.994 6.845 4.526 1.00 0.00 H new ATOM 260 N ILE A 20 5.449 8.546 -0.808 1.00 0.00 N ATOM 261 CA ILE A 20 4.745 9.244 -1.875 1.00 0.00 C ATOM 262 C ILE A 20 3.234 9.137 -1.689 1.00 0.00 C ATOM 263 O ILE A 20 2.752 8.293 -0.932 1.00 0.00 O ATOM 264 CB ILE A 20 5.124 8.687 -3.263 1.00 0.00 C ATOM 265 CG1 ILE A 20 6.632 8.432 -3.346 1.00 0.00 C ATOM 266 CG2 ILE A 20 4.684 9.647 -4.359 1.00 0.00 C ATOM 267 CD1 ILE A 20 7.001 6.966 -3.280 1.00 0.00 C ATOM 0 H ILE A 20 5.273 7.542 -0.774 1.00 0.00 H new ATOM 0 HA ILE A 20 5.045 10.291 -1.823 1.00 0.00 H new ATOM 0 HB ILE A 20 4.607 7.738 -3.407 1.00 0.00 H new ATOM 0 HG12 ILE A 20 7.013 8.853 -4.277 1.00 0.00 H new ATOM 0 HG13 ILE A 20 7.127 8.960 -2.531 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.959 9.239 -5.332 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.603 9.780 -4.314 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.175 10.610 -4.218 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.084 6.860 -3.344 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.651 6.545 -2.338 1.00 0.00 H new ATOM 0 HD13 ILE A 20 6.535 6.436 -4.110 1.00 0.00 H new ATOM 279 N GLY A 21 2.490 9.997 -2.381 1.00 0.00 N ATOM 280 CA GLY A 21 1.040 9.983 -2.276 1.00 0.00 C ATOM 281 C GLY A 21 0.457 8.585 -2.388 1.00 0.00 C ATOM 282 O GLY A 21 -0.604 8.302 -1.831 1.00 0.00 O ATOM 0 H GLY A 21 2.866 10.704 -3.013 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.745 10.420 -1.322 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.617 10.612 -3.059 1.00 0.00 H new ATOM 286 N GLU A 22 1.152 7.712 -3.109 1.00 0.00 N ATOM 287 CA GLU A 22 0.700 6.338 -3.291 1.00 0.00 C ATOM 288 C GLU A 22 1.270 5.432 -2.204 1.00 0.00 C ATOM 289 O GLU A 22 2.159 5.833 -1.452 1.00 0.00 O ATOM 290 CB GLU A 22 1.111 5.821 -4.671 1.00 0.00 C ATOM 291 CG GLU A 22 0.268 6.380 -5.805 1.00 0.00 C ATOM 292 CD GLU A 22 -1.116 5.761 -5.863 1.00 0.00 C ATOM 293 OE1 GLU A 22 -2.015 6.252 -5.147 1.00 0.00 O ATOM 294 OE2 GLU A 22 -1.300 4.789 -6.624 1.00 0.00 O ATOM 0 H GLU A 22 2.031 7.932 -3.577 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.387 6.326 -3.217 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.157 6.073 -4.848 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.040 4.733 -4.678 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.175 7.459 -5.685 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.779 6.207 -6.752 1.00 0.00 H new ATOM 301 N PHE A 23 0.754 4.209 -2.126 1.00 0.00 N ATOM 302 CA PHE A 23 1.214 3.250 -1.130 1.00 0.00 C ATOM 303 C PHE A 23 2.363 2.406 -1.674 1.00 0.00 C ATOM 304 O PHE A 23 2.336 1.974 -2.827 1.00 0.00 O ATOM 305 CB PHE A 23 0.063 2.347 -0.690 1.00 0.00 C ATOM 306 CG PHE A 23 -0.453 1.462 -1.784 1.00 0.00 C ATOM 307 CD1 PHE A 23 -1.424 1.918 -2.657 1.00 0.00 C ATOM 308 CD2 PHE A 23 0.035 0.176 -1.936 1.00 0.00 C ATOM 309 CE1 PHE A 23 -1.902 1.105 -3.667 1.00 0.00 C ATOM 310 CE2 PHE A 23 -0.439 -0.643 -2.943 1.00 0.00 C ATOM 311 CZ PHE A 23 -1.409 -0.179 -3.810 1.00 0.00 C ATOM 0 H PHE A 23 0.018 3.860 -2.740 1.00 0.00 H new ATOM 0 HA PHE A 23 1.577 3.808 -0.267 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.396 1.727 0.142 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.753 2.967 -0.319 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.813 2.920 -2.548 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.794 -0.191 -1.261 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.660 1.472 -4.344 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -0.051 -1.645 -3.052 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.781 -0.817 -4.598 1.00 0.00 H new ATOM 321 N GLN A 24 3.370 2.176 -0.838 1.00 0.00 N ATOM 322 CA GLN A 24 4.528 1.384 -1.236 1.00 0.00 C ATOM 323 C GLN A 24 4.774 0.248 -0.248 1.00 0.00 C ATOM 324 O GLN A 24 5.529 0.399 0.712 1.00 0.00 O ATOM 325 CB GLN A 24 5.770 2.271 -1.332 1.00 0.00 C ATOM 326 CG GLN A 24 6.768 1.806 -2.379 1.00 0.00 C ATOM 327 CD GLN A 24 8.130 2.450 -2.212 1.00 0.00 C ATOM 328 OE1 GLN A 24 8.297 3.647 -2.443 1.00 0.00 O ATOM 329 NE2 GLN A 24 9.115 1.655 -1.807 1.00 0.00 N ATOM 0 H GLN A 24 3.408 2.527 0.119 1.00 0.00 H new ATOM 0 HA GLN A 24 4.323 0.952 -2.215 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.461 3.291 -1.563 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.262 2.300 -0.360 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.873 0.723 -2.320 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.381 2.035 -3.372 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.932 0.668 -1.627 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.054 2.032 -1.676 1.00 0.00 H new ATOM 338 N CYS A 25 4.132 -0.890 -0.491 1.00 0.00 N ATOM 339 CA CYS A 25 4.281 -2.052 0.376 1.00 0.00 C ATOM 340 C CYS A 25 5.428 -2.939 -0.098 1.00 0.00 C ATOM 341 O CYS A 25 5.479 -3.334 -1.263 1.00 0.00 O ATOM 342 CB CYS A 25 2.981 -2.857 0.414 1.00 0.00 C ATOM 343 SG CYS A 25 2.699 -3.741 1.982 1.00 0.00 S ATOM 0 H CYS A 25 3.503 -1.032 -1.282 1.00 0.00 H new ATOM 0 HA CYS A 25 4.510 -1.698 1.381 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.144 -2.183 0.234 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.990 -3.580 -0.402 1.00 0.00 H new ATOM 348 N ILE A 26 6.346 -3.246 0.811 1.00 0.00 N ATOM 349 CA ILE A 26 7.493 -4.084 0.485 1.00 0.00 C ATOM 350 C ILE A 26 7.182 -5.558 0.721 1.00 0.00 C ATOM 351 O ILE A 26 6.928 -5.975 1.851 1.00 0.00 O ATOM 352 CB ILE A 26 8.730 -3.693 1.314 1.00 0.00 C ATOM 353 CG1 ILE A 26 8.955 -2.182 1.254 1.00 0.00 C ATOM 354 CG2 ILE A 26 9.960 -4.438 0.817 1.00 0.00 C ATOM 355 CD1 ILE A 26 10.130 -1.712 2.085 1.00 0.00 C ATOM 0 H ILE A 26 6.318 -2.927 1.779 1.00 0.00 H new ATOM 0 HA ILE A 26 7.709 -3.925 -0.572 1.00 0.00 H new ATOM 0 HB ILE A 26 8.555 -3.974 2.353 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.113 -1.887 0.217 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.053 -1.675 1.596 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.826 -4.150 1.414 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.797 -5.512 0.909 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.140 -4.187 -0.228 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.230 -0.630 1.995 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.965 -1.975 3.130 1.00 0.00 H new ATOM 0 HD13 ILE A 26 11.042 -2.191 1.729 1.00 0.00 H new ATOM 367 N CYS A 27 7.201 -6.340 -0.353 1.00 0.00 N ATOM 368 CA CYS A 27 6.921 -7.766 -0.267 1.00 0.00 C ATOM 369 C CYS A 27 8.067 -8.509 0.409 1.00 0.00 C ATOM 370 O CYS A 27 9.082 -7.911 0.770 1.00 0.00 O ATOM 371 CB CYS A 27 6.684 -8.334 -1.664 1.00 0.00 C ATOM 372 SG CYS A 27 5.549 -7.340 -2.686 1.00 0.00 S ATOM 0 H CYS A 27 7.408 -6.008 -1.295 1.00 0.00 H new ATOM 0 HA CYS A 27 6.024 -7.902 0.336 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.641 -8.417 -2.178 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.283 -9.343 -1.571 1.00 0.00 H new ATOM 377 N MET A 28 7.900 -9.816 0.578 1.00 0.00 N ATOM 378 CA MET A 28 8.921 -10.643 1.210 1.00 0.00 C ATOM 379 C MET A 28 10.127 -10.815 0.287 1.00 0.00 C ATOM 380 O MET A 28 10.073 -10.456 -0.889 1.00 0.00 O ATOM 381 CB MET A 28 8.341 -12.011 1.578 1.00 0.00 C ATOM 382 CG MET A 28 8.070 -12.175 3.064 1.00 0.00 C ATOM 383 SD MET A 28 8.567 -13.791 3.690 1.00 0.00 S ATOM 384 CE MET A 28 9.762 -13.319 4.938 1.00 0.00 C ATOM 0 H MET A 28 7.066 -10.326 0.286 1.00 0.00 H new ATOM 0 HA MET A 28 9.252 -10.142 2.120 1.00 0.00 H new ATOM 0 HB2 MET A 28 7.412 -12.163 1.029 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.033 -12.789 1.255 1.00 0.00 H new ATOM 0 HG2 MET A 28 8.602 -11.398 3.614 1.00 0.00 H new ATOM 0 HG3 MET A 28 7.007 -12.028 3.253 1.00 0.00 H new ATOM 0 HE1 MET A 28 10.589 -14.029 4.937 1.00 0.00 H new ATOM 0 HE2 MET A 28 10.141 -12.320 4.720 1.00 0.00 H new ATOM 0 HE3 MET A 28 9.284 -13.320 5.918 1.00 0.00 H new ATOM 394 N PRO A 29 11.233 -11.369 0.810 1.00 0.00 N ATOM 395 CA PRO A 29 12.452 -11.586 0.025 1.00 0.00 C ATOM 396 C PRO A 29 12.305 -12.736 -0.966 1.00 0.00 C ATOM 397 O PRO A 29 12.990 -13.754 -0.859 1.00 0.00 O ATOM 398 CB PRO A 29 13.496 -11.919 1.085 1.00 0.00 C ATOM 399 CG PRO A 29 12.719 -12.529 2.199 1.00 0.00 C ATOM 400 CD PRO A 29 11.387 -11.829 2.204 1.00 0.00 C ATOM 0 HA PRO A 29 12.707 -10.720 -0.585 1.00 0.00 H new ATOM 0 HB2 PRO A 29 14.246 -12.610 0.700 1.00 0.00 H new ATOM 0 HB3 PRO A 29 14.026 -11.025 1.414 1.00 0.00 H new ATOM 0 HG2 PRO A 29 12.596 -13.601 2.048 1.00 0.00 H new ATOM 0 HG3 PRO A 29 13.233 -12.398 3.151 1.00 0.00 H new ATOM 0 HD2 PRO A 29 10.581 -12.502 2.496 1.00 0.00 H new ATOM 0 HD3 PRO A 29 11.375 -10.995 2.905 1.00 0.00 H new ATOM 408 N GLY A 30 11.407 -12.565 -1.931 1.00 0.00 N ATOM 409 CA GLY A 30 11.185 -13.595 -2.930 1.00 0.00 C ATOM 410 C GLY A 30 9.716 -13.926 -3.107 1.00 0.00 C ATOM 411 O GLY A 30 9.347 -15.093 -3.234 1.00 0.00 O ATOM 0 H GLY A 30 10.829 -11.732 -2.039 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.597 -13.266 -3.884 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.725 -14.497 -2.643 1.00 0.00 H new ATOM 415 N TYR A 31 8.874 -12.897 -3.116 1.00 0.00 N ATOM 416 CA TYR A 31 7.439 -13.084 -3.278 1.00 0.00 C ATOM 417 C TYR A 31 6.955 -12.471 -4.588 1.00 0.00 C ATOM 418 O TYR A 31 7.753 -11.988 -5.391 1.00 0.00 O ATOM 419 CB TYR A 31 6.687 -12.461 -2.100 1.00 0.00 C ATOM 420 CG TYR A 31 6.394 -13.437 -0.983 1.00 0.00 C ATOM 421 CD1 TYR A 31 7.369 -14.320 -0.533 1.00 0.00 C ATOM 422 CD2 TYR A 31 5.144 -13.475 -0.378 1.00 0.00 C ATOM 423 CE1 TYR A 31 7.105 -15.213 0.488 1.00 0.00 C ATOM 424 CE2 TYR A 31 4.873 -14.366 0.643 1.00 0.00 C ATOM 425 CZ TYR A 31 5.856 -15.233 1.072 1.00 0.00 C ATOM 426 OH TYR A 31 5.590 -16.121 2.089 1.00 0.00 O ATOM 0 H TYR A 31 9.163 -11.924 -3.013 1.00 0.00 H new ATOM 0 HA TYR A 31 7.237 -14.155 -3.303 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.274 -11.633 -1.703 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.748 -12.042 -2.461 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.348 -14.308 -0.989 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.372 -12.797 -0.711 1.00 0.00 H new ATOM 0 HE1 TYR A 31 7.873 -15.892 0.827 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.896 -14.383 1.103 1.00 0.00 H new ATOM 0 HH TYR A 31 4.665 -16.005 2.391 1.00 0.00 H new ATOM 436 N GLU A 32 5.642 -12.493 -4.797 1.00 0.00 N ATOM 437 CA GLU A 32 5.051 -11.939 -6.010 1.00 0.00 C ATOM 438 C GLU A 32 3.644 -11.414 -5.741 1.00 0.00 C ATOM 439 O GLU A 32 3.162 -11.453 -4.609 1.00 0.00 O ATOM 440 CB GLU A 32 5.010 -13.000 -7.112 1.00 0.00 C ATOM 441 CG GLU A 32 4.547 -14.364 -6.627 1.00 0.00 C ATOM 442 CD GLU A 32 5.681 -15.203 -6.074 1.00 0.00 C ATOM 443 OE1 GLU A 32 6.342 -15.906 -6.868 1.00 0.00 O ATOM 444 OE2 GLU A 32 5.911 -15.157 -4.847 1.00 0.00 O ATOM 0 H GLU A 32 4.967 -12.888 -4.142 1.00 0.00 H new ATOM 0 HA GLU A 32 5.672 -11.106 -6.339 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.345 -12.661 -7.906 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.004 -13.097 -7.548 1.00 0.00 H new ATOM 0 HG2 GLU A 32 3.788 -14.233 -5.856 1.00 0.00 H new ATOM 0 HG3 GLU A 32 4.074 -14.897 -7.452 1.00 0.00 H new ATOM 451 N GLY A 33 2.991 -10.923 -6.790 1.00 0.00 N ATOM 452 CA GLY A 33 1.645 -10.397 -6.646 1.00 0.00 C ATOM 453 C GLY A 33 1.613 -8.882 -6.606 1.00 0.00 C ATOM 454 O GLY A 33 2.643 -8.227 -6.771 1.00 0.00 O ATOM 0 H GLY A 33 3.369 -10.880 -7.736 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.031 -10.748 -7.475 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.201 -10.790 -5.732 1.00 0.00 H new ATOM 458 N VAL A 34 0.428 -8.323 -6.384 1.00 0.00 N ATOM 459 CA VAL A 34 0.263 -6.877 -6.322 1.00 0.00 C ATOM 460 C VAL A 34 0.451 -6.367 -4.897 1.00 0.00 C ATOM 461 O VAL A 34 1.271 -5.485 -4.644 1.00 0.00 O ATOM 462 CB VAL A 34 -1.125 -6.444 -6.830 1.00 0.00 C ATOM 463 CG1 VAL A 34 -1.202 -4.930 -6.953 1.00 0.00 C ATOM 464 CG2 VAL A 34 -1.437 -7.111 -8.161 1.00 0.00 C ATOM 0 H VAL A 34 -0.433 -8.851 -6.244 1.00 0.00 H new ATOM 0 HA VAL A 34 1.027 -6.444 -6.968 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.873 -6.764 -6.104 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.190 -4.644 -7.313 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.026 -4.476 -5.978 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.445 -4.583 -7.656 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.421 -6.794 -8.505 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.686 -6.824 -8.897 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.428 -8.194 -8.036 1.00 0.00 H new ATOM 474 N TYR A 35 -0.315 -6.931 -3.969 1.00 0.00 N ATOM 475 CA TYR A 35 -0.232 -6.538 -2.567 1.00 0.00 C ATOM 476 C TYR A 35 0.641 -7.511 -1.783 1.00 0.00 C ATOM 477 O TYR A 35 0.434 -7.720 -0.588 1.00 0.00 O ATOM 478 CB TYR A 35 -1.632 -6.481 -1.947 1.00 0.00 C ATOM 479 CG TYR A 35 -2.266 -5.110 -2.010 1.00 0.00 C ATOM 480 CD1 TYR A 35 -1.634 -4.003 -1.457 1.00 0.00 C ATOM 481 CD2 TYR A 35 -3.498 -4.921 -2.625 1.00 0.00 C ATOM 482 CE1 TYR A 35 -2.212 -2.748 -1.514 1.00 0.00 C ATOM 483 CE2 TYR A 35 -4.081 -3.670 -2.686 1.00 0.00 C ATOM 484 CZ TYR A 35 -3.435 -2.588 -2.129 1.00 0.00 C ATOM 485 OH TYR A 35 -4.015 -1.340 -2.188 1.00 0.00 O ATOM 0 H TYR A 35 -1.000 -7.661 -4.162 1.00 0.00 H new ATOM 0 HA TYR A 35 0.221 -5.548 -2.519 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.277 -7.194 -2.460 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.572 -6.797 -0.906 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.675 -4.125 -0.975 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.008 -5.766 -3.063 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.708 -1.898 -1.079 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -5.039 -3.541 -3.168 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.416 -0.723 -2.657 1.00 0.00 H new ATOM 495 N CYS A 36 1.615 -8.109 -2.464 1.00 0.00 N ATOM 496 CA CYS A 36 2.514 -9.066 -1.826 1.00 0.00 C ATOM 497 C CYS A 36 1.717 -10.176 -1.150 1.00 0.00 C ATOM 498 O CYS A 36 2.141 -10.736 -0.140 1.00 0.00 O ATOM 499 CB CYS A 36 3.402 -8.360 -0.802 1.00 0.00 C ATOM 500 SG CYS A 36 4.096 -6.779 -1.383 1.00 0.00 S ATOM 0 H CYS A 36 1.801 -7.949 -3.454 1.00 0.00 H new ATOM 0 HA CYS A 36 3.148 -9.509 -2.595 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.822 -8.179 0.103 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.221 -9.025 -0.528 1.00 0.00 H new ATOM 505 N GLU A 37 0.552 -10.481 -1.714 1.00 0.00 N ATOM 506 CA GLU A 37 -0.318 -11.514 -1.169 1.00 0.00 C ATOM 507 C GLU A 37 -0.162 -12.829 -1.932 1.00 0.00 C ATOM 508 O GLU A 37 -1.063 -13.667 -1.932 1.00 0.00 O ATOM 509 CB GLU A 37 -1.776 -11.045 -1.215 1.00 0.00 C ATOM 510 CG GLU A 37 -2.357 -10.966 -2.619 1.00 0.00 C ATOM 511 CD GLU A 37 -3.863 -11.140 -2.637 1.00 0.00 C ATOM 512 OE1 GLU A 37 -4.574 -10.205 -2.212 1.00 0.00 O ATOM 513 OE2 GLU A 37 -4.331 -12.211 -3.074 1.00 0.00 O ATOM 0 H GLU A 37 0.189 -10.025 -2.551 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.029 -11.692 -0.133 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.385 -11.725 -0.619 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.846 -10.062 -0.748 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.101 -10.003 -3.061 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.899 -11.734 -3.242 1.00 0.00 H new ATOM 520 N ILE A 38 0.985 -13.003 -2.583 1.00 0.00 N ATOM 521 CA ILE A 38 1.251 -14.215 -3.347 1.00 0.00 C ATOM 522 C ILE A 38 2.588 -14.833 -2.950 1.00 0.00 C ATOM 523 O ILE A 38 3.525 -14.125 -2.582 1.00 0.00 O ATOM 524 CB ILE A 38 1.260 -13.935 -4.863 1.00 0.00 C ATOM 525 CG1 ILE A 38 0.051 -13.084 -5.256 1.00 0.00 C ATOM 526 CG2 ILE A 38 1.272 -15.241 -5.643 1.00 0.00 C ATOM 527 CD1 ILE A 38 -1.276 -13.783 -5.051 1.00 0.00 C ATOM 0 H ILE A 38 1.743 -12.321 -2.596 1.00 0.00 H new ATOM 0 HA ILE A 38 0.447 -14.914 -3.118 1.00 0.00 H new ATOM 0 HB ILE A 38 2.165 -13.379 -5.108 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.061 -12.163 -4.673 1.00 0.00 H new ATOM 0 HG13 ILE A 38 0.144 -12.799 -6.304 1.00 0.00 H new ATOM 0 HG21 ILE A 38 1.278 -15.026 -6.712 1.00 0.00 H new ATOM 0 HG22 ILE A 38 2.163 -15.812 -5.382 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.383 -15.821 -5.395 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -2.087 -13.119 -5.351 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.307 -14.690 -5.655 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.391 -14.044 -3.999 1.00 0.00 H new TER 539 ILE A 38 HETATM 540 C1 FUC A 39 9.896 -4.728 6.111 1.00 0.00 C HETATM 541 C2 FUC A 39 10.427 -5.548 7.283 1.00 0.00 C HETATM 542 C3 FUC A 39 9.604 -6.821 7.441 1.00 0.00 C HETATM 543 C4 FUC A 39 9.578 -7.584 6.122 1.00 0.00 C HETATM 544 C5 FUC A 39 9.085 -6.671 5.002 1.00 0.00 C HETATM 545 C6 FUC A 39 9.114 -7.349 3.646 1.00 0.00 C HETATM 546 O2 FUC A 39 10.357 -4.780 8.476 1.00 0.00 O HETATM 547 O3 FUC A 39 10.182 -7.649 8.468 1.00 0.00 O HETATM 548 O4 FUC A 39 10.882 -8.055 5.816 1.00 0.00 O HETATM 549 O5 FUC A 39 9.922 -5.503 4.911 1.00 0.00 O HETATM 0 HO4 FUC A 39 11.361 -8.254 6.647 1.00 0.00 H new HETATM 0 HO2 FUC A 39 9.536 -4.245 8.473 1.00 0.00 H new HETATM 0 H63 FUC A 39 10.135 -7.648 3.410 1.00 0.00 H new HETATM 0 H62 FUC A 39 8.474 -8.231 3.666 1.00 0.00 H new HETATM 0 H61 FUC A 39 8.754 -6.657 2.885 1.00 0.00 H new HETATM 0 H5 FUC A 39 8.056 -6.410 5.251 1.00 0.00 H new HETATM 0 H4 FUC A 39 8.900 -8.433 6.215 1.00 0.00 H new HETATM 0 H3 FUC A 39 8.585 -6.556 7.723 1.00 0.00 H new HETATM 0 H2 FUC A 39 11.465 -5.817 7.089 1.00 0.00 H new HETATM 560 C1 NAG A 40 9.289 -8.237 9.350 1.00 0.00 C HETATM 561 C2 NAG A 40 10.049 -9.082 10.367 1.00 0.00 C HETATM 562 C3 NAG A 40 9.082 -9.652 11.397 1.00 0.00 C HETATM 563 C4 NAG A 40 8.263 -8.527 12.019 1.00 0.00 C HETATM 564 C5 NAG A 40 7.585 -7.707 10.925 1.00 0.00 C HETATM 565 C6 NAG A 40 6.829 -6.518 11.482 1.00 0.00 C HETATM 566 C7 NAG A 40 11.998 -10.005 9.297 1.00 0.00 C HETATM 567 C8 NAG A 40 12.670 -11.191 8.623 1.00 0.00 C HETATM 568 N2 NAG A 40 10.739 -10.163 9.691 1.00 0.00 N HETATM 569 O3 NAG A 40 9.811 -10.327 12.412 1.00 0.00 O HETATM 570 O4 NAG A 40 7.278 -9.076 12.881 1.00 0.00 O HETATM 571 O5 NAG A 40 8.569 -7.193 10.010 1.00 0.00 O HETATM 572 O6 NAG A 40 5.865 -6.042 10.554 1.00 0.00 O HETATM 573 O7 NAG A 40 12.622 -8.956 9.456 1.00 0.00 O HETATM 0 HO6 NAG A 40 5.391 -5.276 10.939 1.00 0.00 H new HETATM 0 HO4 NAG A 40 7.091 -8.445 13.607 1.00 0.00 H new HETATM 0 HO3 NAG A 40 9.188 -10.692 13.075 1.00 0.00 H new HETATM 0 HN2 NAG A 40 10.258 -11.045 9.518 1.00 0.00 H new HETATM 0 H83 NAG A 40 12.684 -12.039 9.308 1.00 0.00 H new HETATM 0 H82 NAG A 40 12.116 -11.460 7.724 1.00 0.00 H new HETATM 0 H81 NAG A 40 13.692 -10.925 8.353 1.00 0.00 H new HETATM 0 H62 NAG A 40 6.334 -6.801 12.411 1.00 0.00 H new HETATM 0 H61 NAG A 40 7.530 -5.719 11.724 1.00 0.00 H new HETATM 0 H5 NAG A 40 6.886 -8.379 10.427 1.00 0.00 H new HETATM 0 H4 NAG A 40 8.927 -7.878 12.591 1.00 0.00 H new HETATM 0 H3 NAG A 40 8.409 -10.354 10.905 1.00 0.00 H new HETATM 0 H2 NAG A 40 10.780 -8.453 10.875 1.00 0.00 H new