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= -0.0229 (180deg=-0.181) USER MOD Single : A 3 ASN : amide:sc= -0.457 K(o=-0.46,f=-4.7!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.531 K(o=-0.53,f=-4.9!) USER MOD Single : A 11 GLN : amide:sc= -0.243 K(o=-0.24,f=-1) USER MOD Single : A 12 ASN : amide:sc= -0.684 K(o=-0.68,f=-3.1!) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.079) USER MOD Single : A 24 GLN : amide:sc= -0.206 X(o=-0.21,f=0) USER MOD Single : A 28 MET CE :methyl -95:sc= -0.631 (180deg=-2.02!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 45:sc= 1.59 USER MOD Single : A 39 FUC O2 : rot 30:sc= 0.0169 USER MOD Single : A 39 FUC O4 : rot 33:sc= 0.0438 USER MOD Single : A 40 NAG O3 : rot 180:sc= 0 USER MOD Single : A 40 NAG O4 : rot 160:sc= 0 USER MOD Single : A 40 NAG O6 : rot -22:sc= 0.235 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -13.691 5.882 0.831 1.00 0.00 N ATOM 2 CA ASP A 1 -13.646 6.290 -0.568 1.00 0.00 C ATOM 3 C ASP A 1 -12.236 6.152 -1.132 1.00 0.00 C ATOM 4 O ASP A 1 -12.055 5.839 -2.308 1.00 0.00 O ATOM 5 CB ASP A 1 -14.127 7.735 -0.715 1.00 0.00 C ATOM 6 CG ASP A 1 -15.639 7.847 -0.696 1.00 0.00 C ATOM 7 OD1 ASP A 1 -16.253 7.430 0.309 1.00 0.00 O ATOM 8 OD2 ASP A 1 -16.210 8.353 -1.685 1.00 0.00 O ATOM 0 H1 ASP A 1 -14.681 5.773 1.129 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.194 4.976 0.945 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.230 6.606 1.419 1.00 0.00 H new ATOM 0 HA ASP A 1 -14.308 5.634 -1.132 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -13.711 8.337 0.093 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -13.747 8.148 -1.649 1.00 0.00 H new ATOM 13 N VAL A 2 -11.240 6.385 -0.284 1.00 0.00 N ATOM 14 CA VAL A 2 -9.845 6.285 -0.697 1.00 0.00 C ATOM 15 C VAL A 2 -8.981 5.708 0.420 1.00 0.00 C ATOM 16 O VAL A 2 -9.190 6.005 1.596 1.00 0.00 O ATOM 17 CB VAL A 2 -9.284 7.659 -1.115 1.00 0.00 C ATOM 18 CG1 VAL A 2 -9.325 8.634 0.051 1.00 0.00 C ATOM 19 CG2 VAL A 2 -7.867 7.518 -1.654 1.00 0.00 C ATOM 0 H VAL A 2 -11.373 6.644 0.693 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.815 5.614 -1.556 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.912 8.058 -1.911 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.925 9.597 -0.266 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.355 8.761 0.383 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.724 8.244 0.873 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.489 8.498 -1.944 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.224 7.095 -0.882 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.872 6.860 -2.523 1.00 0.00 H new ATOM 29 N ASN A 3 -8.010 4.883 0.043 1.00 0.00 N ATOM 30 CA ASN A 3 -7.113 4.265 1.013 1.00 0.00 C ATOM 31 C ASN A 3 -5.765 3.942 0.379 1.00 0.00 C ATOM 32 O ASN A 3 -5.681 3.661 -0.816 1.00 0.00 O ATOM 33 CB ASN A 3 -7.741 2.991 1.583 1.00 0.00 C ATOM 34 CG ASN A 3 -8.026 1.957 0.511 1.00 0.00 C ATOM 35 OD1 ASN A 3 -8.149 2.286 -0.669 1.00 0.00 O ATOM 36 ND2 ASN A 3 -8.132 0.698 0.918 1.00 0.00 N ATOM 0 H ASN A 3 -7.824 4.627 -0.927 1.00 0.00 H new ATOM 0 HA ASN A 3 -6.952 4.975 1.824 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -7.072 2.562 2.329 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -8.669 3.245 2.095 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -8.323 -0.042 0.242 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -8.023 0.471 1.906 1.00 0.00 H new ATOM 43 N GLU A 4 -4.711 3.984 1.188 1.00 0.00 N ATOM 44 CA GLU A 4 -3.364 3.696 0.706 1.00 0.00 C ATOM 45 C GLU A 4 -2.593 2.855 1.718 1.00 0.00 C ATOM 46 O GLU A 4 -2.160 1.743 1.415 1.00 0.00 O ATOM 47 CB GLU A 4 -2.604 4.995 0.417 1.00 0.00 C ATOM 48 CG GLU A 4 -2.998 6.158 1.316 1.00 0.00 C ATOM 49 CD GLU A 4 -1.797 6.875 1.903 1.00 0.00 C ATOM 50 OE1 GLU A 4 -1.252 6.389 2.915 1.00 0.00 O ATOM 51 OE2 GLU A 4 -1.402 7.923 1.349 1.00 0.00 O ATOM 0 H GLU A 4 -4.763 4.215 2.180 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.454 3.128 -0.220 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.535 4.810 0.527 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.773 5.279 -0.622 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.596 6.868 0.745 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.628 5.789 2.126 1.00 0.00 H new ATOM 58 N CYS A 5 -2.428 3.393 2.919 1.00 0.00 N ATOM 59 CA CYS A 5 -1.711 2.696 3.979 1.00 0.00 C ATOM 60 C CYS A 5 -2.345 2.973 5.338 1.00 0.00 C ATOM 61 O CYS A 5 -1.862 3.809 6.101 1.00 0.00 O ATOM 62 CB CYS A 5 -0.244 3.114 3.994 1.00 0.00 C ATOM 63 SG CYS A 5 0.815 2.077 5.054 1.00 0.00 S ATOM 0 H CYS A 5 -2.782 4.312 3.184 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.773 1.626 3.780 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.141 3.085 2.975 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.176 4.148 4.331 1.00 0.00 H new ATOM 68 N ILE A 6 -3.431 2.266 5.634 1.00 0.00 N ATOM 69 CA ILE A 6 -4.133 2.436 6.900 1.00 0.00 C ATOM 70 C ILE A 6 -4.050 1.166 7.744 1.00 0.00 C ATOM 71 O ILE A 6 -3.282 1.095 8.704 1.00 0.00 O ATOM 72 CB ILE A 6 -5.612 2.814 6.678 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.718 4.200 6.039 1.00 0.00 C ATOM 74 CG2 ILE A 6 -6.387 2.775 7.989 1.00 0.00 C ATOM 75 CD1 ILE A 6 -5.099 4.283 4.661 1.00 0.00 C ATOM 0 H ILE A 6 -3.844 1.570 5.013 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.643 3.251 7.433 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.051 2.081 6.001 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.769 4.481 5.973 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.234 4.928 6.690 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.427 3.045 7.805 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -6.342 1.770 8.408 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.947 3.482 8.693 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.212 5.295 4.272 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.040 4.034 4.722 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.599 3.580 3.995 1.00 0.00 H new ATOM 87 N SER A 7 -4.845 0.169 7.378 1.00 0.00 N ATOM 88 CA SER A 7 -4.865 -1.098 8.099 1.00 0.00 C ATOM 89 C SER A 7 -4.010 -2.144 7.388 1.00 0.00 C ATOM 90 O SER A 7 -4.485 -3.232 7.059 1.00 0.00 O ATOM 91 CB SER A 7 -6.302 -1.604 8.242 1.00 0.00 C ATOM 92 OG SER A 7 -6.482 -2.290 9.468 1.00 0.00 O ATOM 0 H SER A 7 -5.485 0.213 6.585 1.00 0.00 H new ATOM 0 HA SER A 7 -4.447 -0.930 9.091 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.994 -0.763 8.187 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.541 -2.268 7.412 1.00 0.00 H new ATOM 0 HG SER A 7 -7.409 -2.602 9.535 1.00 0.00 H new ATOM 98 N ASN A 8 -2.745 -1.808 7.156 1.00 0.00 N ATOM 99 CA ASN A 8 -1.820 -2.716 6.486 1.00 0.00 C ATOM 100 C ASN A 8 -2.392 -3.198 5.153 1.00 0.00 C ATOM 101 O ASN A 8 -3.080 -4.217 5.096 1.00 0.00 O ATOM 102 CB ASN A 8 -1.513 -3.914 7.388 1.00 0.00 C ATOM 103 CG ASN A 8 -0.543 -4.884 6.758 1.00 0.00 C ATOM 104 OD1 ASN A 8 -0.074 -4.679 5.639 1.00 0.00 O ATOM 105 ND2 ASN A 8 -0.240 -5.951 7.480 1.00 0.00 N ATOM 0 H ASN A 8 -2.336 -0.912 7.422 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.897 -2.172 6.284 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -1.102 -3.557 8.332 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.441 -4.435 7.622 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.409 -6.648 7.113 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.655 -6.077 8.403 1.00 0.00 H new ATOM 112 N PRO A 9 -2.115 -2.468 4.058 1.00 0.00 N ATOM 113 CA PRO A 9 -2.606 -2.825 2.724 1.00 0.00 C ATOM 114 C PRO A 9 -2.127 -4.204 2.280 1.00 0.00 C ATOM 115 O PRO A 9 -2.865 -4.948 1.632 1.00 0.00 O ATOM 116 CB PRO A 9 -2.022 -1.741 1.813 1.00 0.00 C ATOM 117 CG PRO A 9 -1.666 -0.617 2.718 1.00 0.00 C ATOM 118 CD PRO A 9 -1.303 -1.239 4.035 1.00 0.00 C ATOM 0 HA PRO A 9 -3.695 -2.875 2.698 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.146 -2.107 1.278 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.746 -1.427 1.062 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.832 -0.043 2.316 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.503 0.072 2.830 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.237 -1.459 4.097 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.542 -0.582 4.871 1.00 0.00 H new ATOM 126 N CYS A 10 -0.889 -4.537 2.628 1.00 0.00 N ATOM 127 CA CYS A 10 -0.313 -5.826 2.261 1.00 0.00 C ATOM 128 C CYS A 10 -1.139 -6.974 2.833 1.00 0.00 C ATOM 129 O CYS A 10 -2.032 -6.761 3.653 1.00 0.00 O ATOM 130 CB CYS A 10 1.132 -5.923 2.753 1.00 0.00 C ATOM 131 SG CYS A 10 2.147 -4.462 2.356 1.00 0.00 S ATOM 0 H CYS A 10 -0.265 -3.933 3.163 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.323 -5.904 1.174 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.129 -6.068 3.833 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.596 -6.806 2.314 1.00 0.00 H new ATOM 136 N GLN A 11 -0.838 -8.191 2.390 1.00 0.00 N ATOM 137 CA GLN A 11 -1.558 -9.371 2.854 1.00 0.00 C ATOM 138 C GLN A 11 -0.592 -10.476 3.277 1.00 0.00 C ATOM 139 O GLN A 11 -0.931 -11.658 3.227 1.00 0.00 O ATOM 140 CB GLN A 11 -2.485 -9.886 1.750 1.00 0.00 C ATOM 141 CG GLN A 11 -3.944 -9.516 1.959 1.00 0.00 C ATOM 142 CD GLN A 11 -4.498 -10.039 3.269 1.00 0.00 C ATOM 143 OE1 GLN A 11 -3.926 -10.940 3.883 1.00 0.00 O ATOM 144 NE2 GLN A 11 -5.617 -9.474 3.706 1.00 0.00 N ATOM 0 H GLN A 11 -0.102 -8.385 1.711 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.151 -9.085 3.723 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.151 -9.488 0.792 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.399 -10.971 1.691 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.047 -8.431 1.933 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.537 -9.912 1.135 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.058 -8.730 3.165 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.036 -9.784 4.583 1.00 0.00 H new ATOM 153 N ASN A 12 0.610 -10.087 3.692 1.00 0.00 N ATOM 154 CA ASN A 12 1.613 -11.056 4.118 1.00 0.00 C ATOM 155 C ASN A 12 2.542 -10.472 5.182 1.00 0.00 C ATOM 156 O ASN A 12 3.634 -10.990 5.412 1.00 0.00 O ATOM 157 CB ASN A 12 2.430 -11.528 2.913 1.00 0.00 C ATOM 158 CG ASN A 12 2.057 -12.920 2.466 1.00 0.00 C ATOM 159 OD1 ASN A 12 1.255 -13.602 3.104 1.00 0.00 O ATOM 160 ND2 ASN A 12 2.645 -13.350 1.360 1.00 0.00 N ATOM 0 H ASN A 12 0.911 -9.114 3.742 1.00 0.00 H new ATOM 0 HA ASN A 12 1.091 -11.905 4.559 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.284 -10.834 2.086 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.490 -11.504 3.166 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.440 -14.283 1.003 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.303 -12.748 0.865 1.00 0.00 H new ATOM 167 N ASP A 13 2.109 -9.391 5.828 1.00 0.00 N ATOM 168 CA ASP A 13 2.910 -8.744 6.862 1.00 0.00 C ATOM 169 C ASP A 13 4.112 -8.046 6.239 1.00 0.00 C ATOM 170 O ASP A 13 5.247 -8.215 6.684 1.00 0.00 O ATOM 171 CB ASP A 13 3.375 -9.766 7.904 1.00 0.00 C ATOM 172 CG ASP A 13 3.324 -9.217 9.316 1.00 0.00 C ATOM 173 OD1 ASP A 13 2.324 -8.552 9.659 1.00 0.00 O ATOM 174 OD2 ASP A 13 4.284 -9.455 10.080 1.00 0.00 O ATOM 0 H ASP A 13 1.208 -8.946 5.653 1.00 0.00 H new ATOM 0 HA ASP A 13 2.290 -8.000 7.361 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.749 -10.656 7.840 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.394 -10.076 7.675 1.00 0.00 H new ATOM 179 N ALA A 14 3.847 -7.268 5.198 1.00 0.00 N ATOM 180 CA ALA A 14 4.893 -6.544 4.494 1.00 0.00 C ATOM 181 C ALA A 14 5.113 -5.162 5.101 1.00 0.00 C ATOM 182 O ALA A 14 4.321 -4.700 5.922 1.00 0.00 O ATOM 183 CB ALA A 14 4.533 -6.431 3.022 1.00 0.00 C ATOM 0 H ALA A 14 2.910 -7.123 4.822 1.00 0.00 H new ATOM 0 HA ALA A 14 5.826 -7.098 4.593 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.318 -5.888 2.496 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.433 -7.429 2.594 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.589 -5.895 2.918 1.00 0.00 H new ATOM 189 N THR A 15 6.195 -4.507 4.691 1.00 0.00 N ATOM 190 CA THR A 15 6.518 -3.177 5.193 1.00 0.00 C ATOM 191 C THR A 15 5.881 -2.099 4.321 1.00 0.00 C ATOM 192 O THR A 15 5.949 -2.160 3.093 1.00 0.00 O ATOM 193 CB THR A 15 8.037 -2.981 5.240 1.00 0.00 C ATOM 194 OG1 THR A 15 8.642 -3.929 6.103 1.00 0.00 O ATOM 195 CG2 THR A 15 8.450 -1.604 5.715 1.00 0.00 C ATOM 0 H THR A 15 6.862 -4.876 4.013 1.00 0.00 H new ATOM 0 HA THR A 15 6.116 -3.088 6.202 1.00 0.00 H new ATOM 0 HB THR A 15 8.373 -3.111 4.211 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.538 -1.533 5.724 1.00 0.00 H new ATOM 0 HG22 THR A 15 8.043 -0.850 5.042 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.067 -1.436 6.722 1.00 0.00 H new ATOM 202 N CYS A 16 5.261 -1.115 4.962 1.00 0.00 N ATOM 203 CA CYS A 16 4.611 -0.024 4.244 1.00 0.00 C ATOM 204 C CYS A 16 5.451 1.248 4.310 1.00 0.00 C ATOM 205 O CYS A 16 6.082 1.535 5.328 1.00 0.00 O ATOM 206 CB CYS A 16 3.219 0.239 4.824 1.00 0.00 C ATOM 207 SG CYS A 16 2.152 1.264 3.760 1.00 0.00 S ATOM 0 H CYS A 16 5.194 -1.050 5.978 1.00 0.00 H new ATOM 0 HA CYS A 16 4.512 -0.318 3.199 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.725 -0.716 5.003 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.327 0.729 5.792 1.00 0.00 H new ATOM 212 N LEU A 17 5.454 2.006 3.219 1.00 0.00 N ATOM 213 CA LEU A 17 6.216 3.246 3.152 1.00 0.00 C ATOM 214 C LEU A 17 5.453 4.313 2.371 1.00 0.00 C ATOM 215 O LEU A 17 4.930 4.048 1.289 1.00 0.00 O ATOM 216 CB LEU A 17 7.578 2.999 2.502 1.00 0.00 C ATOM 217 CG LEU A 17 8.727 3.836 3.067 1.00 0.00 C ATOM 218 CD1 LEU A 17 8.486 5.316 2.807 1.00 0.00 C ATOM 219 CD2 LEU A 17 8.893 3.574 4.556 1.00 0.00 C ATOM 0 H LEU A 17 4.937 1.783 2.369 1.00 0.00 H new ATOM 0 HA LEU A 17 6.367 3.605 4.170 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.830 1.944 2.611 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.495 3.198 1.434 1.00 0.00 H new ATOM 0 HG LEU A 17 9.648 3.545 2.562 1.00 0.00 H new ATOM 0 HD11 LEU A 17 9.313 5.897 3.216 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.416 5.490 1.733 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.556 5.623 3.286 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.715 4.177 4.942 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.973 3.838 5.077 1.00 0.00 H new ATOM 0 HD23 LEU A 17 9.111 2.518 4.718 1.00 0.00 H new ATOM 231 N ASP A 18 5.394 5.518 2.929 1.00 0.00 N ATOM 232 CA ASP A 18 4.694 6.624 2.285 1.00 0.00 C ATOM 233 C ASP A 18 5.603 7.843 2.160 1.00 0.00 C ATOM 234 O ASP A 18 6.228 8.265 3.133 1.00 0.00 O ATOM 235 CB ASP A 18 3.438 6.990 3.077 1.00 0.00 C ATOM 236 CG ASP A 18 2.559 7.982 2.340 1.00 0.00 C ATOM 237 OD1 ASP A 18 2.497 7.910 1.094 1.00 0.00 O ATOM 238 OD2 ASP A 18 1.934 8.831 3.009 1.00 0.00 O ATOM 0 H ASP A 18 5.822 5.753 3.825 1.00 0.00 H new ATOM 0 HA ASP A 18 4.404 6.304 1.284 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.866 6.086 3.284 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.728 7.411 4.040 1.00 0.00 H new ATOM 243 N GLN A 19 5.671 8.403 0.957 1.00 0.00 N ATOM 244 CA GLN A 19 6.504 9.574 0.706 1.00 0.00 C ATOM 245 C GLN A 19 5.681 10.708 0.107 1.00 0.00 C ATOM 246 O GLN A 19 5.555 11.780 0.700 1.00 0.00 O ATOM 247 CB GLN A 19 7.657 9.214 -0.234 1.00 0.00 C ATOM 248 CG GLN A 19 8.509 8.058 0.265 1.00 0.00 C ATOM 249 CD GLN A 19 9.873 8.012 -0.396 1.00 0.00 C ATOM 250 OE1 GLN A 19 10.004 8.270 -1.592 1.00 0.00 O ATOM 251 NE2 GLN A 19 10.897 7.681 0.382 1.00 0.00 N ATOM 0 H GLN A 19 5.160 8.066 0.141 1.00 0.00 H new ATOM 0 HA GLN A 19 6.912 9.909 1.659 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.251 8.959 -1.213 1.00 0.00 H new ATOM 0 HB3 GLN A 19 8.291 10.090 -0.370 1.00 0.00 H new ATOM 0 HG2 GLN A 19 8.635 8.144 1.344 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.987 7.120 0.078 1.00 0.00 H new ATOM 0 HE21 GLN A 19 10.742 7.475 1.369 1.00 0.00 H new ATOM 0 HE22 GLN A 19 11.839 7.633 -0.007 1.00 0.00 H new ATOM 260 N ILE A 20 5.123 10.463 -1.071 1.00 0.00 N ATOM 261 CA ILE A 20 4.311 11.460 -1.757 1.00 0.00 C ATOM 262 C ILE A 20 2.833 11.279 -1.436 1.00 0.00 C ATOM 263 O ILE A 20 2.223 12.120 -0.773 1.00 0.00 O ATOM 264 CB ILE A 20 4.506 11.392 -3.284 1.00 0.00 C ATOM 265 CG1 ILE A 20 5.996 11.393 -3.631 1.00 0.00 C ATOM 266 CG2 ILE A 20 3.799 12.557 -3.961 1.00 0.00 C ATOM 267 CD1 ILE A 20 6.292 10.870 -5.020 1.00 0.00 C ATOM 0 H ILE A 20 5.218 9.580 -1.573 1.00 0.00 H new ATOM 0 HA ILE A 20 4.641 12.436 -1.400 1.00 0.00 H new ATOM 0 HB ILE A 20 4.067 10.464 -3.650 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.381 12.409 -3.544 1.00 0.00 H new ATOM 0 HG13 ILE A 20 6.532 10.786 -2.901 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.946 12.495 -5.039 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.733 12.515 -3.737 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.211 13.496 -3.592 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.367 10.899 -5.198 1.00 0.00 H new ATOM 0 HD12 ILE A 20 5.938 9.843 -5.105 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.785 11.491 -5.758 1.00 0.00 H new ATOM 279 N GLY A 21 2.264 10.180 -1.911 1.00 0.00 N ATOM 280 CA GLY A 21 0.861 9.903 -1.667 1.00 0.00 C ATOM 281 C GLY A 21 0.455 8.517 -2.127 1.00 0.00 C ATOM 282 O GLY A 21 -0.675 8.308 -2.570 1.00 0.00 O ATOM 0 H GLY A 21 2.750 9.473 -2.463 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.654 10.004 -0.602 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.252 10.646 -2.182 1.00 0.00 H new ATOM 286 N GLU A 22 1.378 7.567 -2.023 1.00 0.00 N ATOM 287 CA GLU A 22 1.112 6.193 -2.431 1.00 0.00 C ATOM 288 C GLU A 22 1.627 5.206 -1.387 1.00 0.00 C ATOM 289 O GLU A 22 2.506 5.534 -0.590 1.00 0.00 O ATOM 290 CB GLU A 22 1.762 5.906 -3.785 1.00 0.00 C ATOM 291 CG GLU A 22 1.221 6.767 -4.915 1.00 0.00 C ATOM 292 CD GLU A 22 1.653 6.273 -6.282 1.00 0.00 C ATOM 293 OE1 GLU A 22 1.923 5.062 -6.417 1.00 0.00 O ATOM 294 OE2 GLU A 22 1.721 7.099 -7.217 1.00 0.00 O ATOM 0 H GLU A 22 2.318 7.724 -1.659 1.00 0.00 H new ATOM 0 HA GLU A 22 0.033 6.069 -2.521 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.837 6.063 -3.703 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.611 4.856 -4.036 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.132 6.783 -4.866 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.561 7.794 -4.779 1.00 0.00 H new ATOM 301 N PHE A 23 1.072 3.998 -1.397 1.00 0.00 N ATOM 302 CA PHE A 23 1.476 2.965 -0.453 1.00 0.00 C ATOM 303 C PHE A 23 2.535 2.049 -1.060 1.00 0.00 C ATOM 304 O PHE A 23 2.317 1.445 -2.109 1.00 0.00 O ATOM 305 CB PHE A 23 0.264 2.144 -0.015 1.00 0.00 C ATOM 306 CG PHE A 23 -0.334 1.328 -1.121 1.00 0.00 C ATOM 307 CD1 PHE A 23 -1.308 1.864 -1.944 1.00 0.00 C ATOM 308 CD2 PHE A 23 0.081 0.025 -1.336 1.00 0.00 C ATOM 309 CE1 PHE A 23 -1.862 1.115 -2.965 1.00 0.00 C ATOM 310 CE2 PHE A 23 -0.467 -0.731 -2.355 1.00 0.00 C ATOM 311 CZ PHE A 23 -1.441 -0.184 -3.170 1.00 0.00 C ATOM 0 H PHE A 23 0.341 3.712 -2.049 1.00 0.00 H new ATOM 0 HA PHE A 23 1.908 3.457 0.418 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.559 1.480 0.798 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.496 2.816 0.382 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.640 2.880 -1.787 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.841 -0.405 -0.701 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.622 1.545 -3.601 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -0.135 -1.746 -2.514 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.872 -0.772 -3.966 1.00 0.00 H new ATOM 321 N GLN A 24 3.678 1.950 -0.392 1.00 0.00 N ATOM 322 CA GLN A 24 4.768 1.105 -0.866 1.00 0.00 C ATOM 323 C GLN A 24 4.869 -0.167 -0.031 1.00 0.00 C ATOM 324 O GLN A 24 5.379 -0.148 1.089 1.00 0.00 O ATOM 325 CB GLN A 24 6.092 1.870 -0.819 1.00 0.00 C ATOM 326 CG GLN A 24 6.162 3.024 -1.806 1.00 0.00 C ATOM 327 CD GLN A 24 7.478 3.774 -1.735 1.00 0.00 C ATOM 328 OE1 GLN A 24 8.402 3.499 -2.500 1.00 0.00 O ATOM 329 NE2 GLN A 24 7.569 4.726 -0.814 1.00 0.00 N ATOM 0 H GLN A 24 3.874 2.444 0.479 1.00 0.00 H new ATOM 0 HA GLN A 24 4.557 0.825 -1.898 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.244 2.255 0.189 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.909 1.178 -1.023 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.020 2.642 -2.817 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.343 3.716 -1.609 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.777 4.920 -0.201 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.431 5.263 -0.720 1.00 0.00 H new ATOM 338 N CYS A 25 4.377 -1.270 -0.583 1.00 0.00 N ATOM 339 CA CYS A 25 4.407 -2.553 0.110 1.00 0.00 C ATOM 340 C CYS A 25 5.690 -3.316 -0.204 1.00 0.00 C ATOM 341 O CYS A 25 6.044 -3.502 -1.368 1.00 0.00 O ATOM 342 CB CYS A 25 3.192 -3.395 -0.282 1.00 0.00 C ATOM 343 SG CYS A 25 3.060 -4.973 0.618 1.00 0.00 S ATOM 0 H CYS A 25 3.952 -1.302 -1.510 1.00 0.00 H new ATOM 0 HA CYS A 25 4.377 -2.357 1.182 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.288 -2.812 -0.107 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.236 -3.601 -1.351 1.00 0.00 H new ATOM 348 N ILE A 26 6.377 -3.759 0.843 1.00 0.00 N ATOM 349 CA ILE A 26 7.618 -4.508 0.682 1.00 0.00 C ATOM 350 C ILE A 26 7.406 -5.983 1.004 1.00 0.00 C ATOM 351 O ILE A 26 7.255 -6.358 2.167 1.00 0.00 O ATOM 352 CB ILE A 26 8.736 -3.953 1.583 1.00 0.00 C ATOM 353 CG1 ILE A 26 8.799 -2.427 1.480 1.00 0.00 C ATOM 354 CG2 ILE A 26 10.075 -4.570 1.207 1.00 0.00 C ATOM 355 CD1 ILE A 26 9.828 -1.802 2.396 1.00 0.00 C ATOM 0 H ILE A 26 6.096 -3.612 1.812 1.00 0.00 H new ATOM 0 HA ILE A 26 7.921 -4.401 -0.360 1.00 0.00 H new ATOM 0 HB ILE A 26 8.512 -4.218 2.616 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.025 -2.149 0.450 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.818 -2.014 1.714 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.855 -4.168 1.853 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.024 -5.652 1.330 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.306 -4.333 0.168 1.00 0.00 H new ATOM 0 HD11 ILE A 26 9.817 -0.719 2.270 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.592 -2.049 3.431 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.817 -2.186 2.148 1.00 0.00 H new ATOM 367 N CYS A 27 7.391 -6.815 -0.031 1.00 0.00 N ATOM 368 CA CYS A 27 7.194 -8.248 0.146 1.00 0.00 C ATOM 369 C CYS A 27 8.518 -8.956 0.407 1.00 0.00 C ATOM 370 O CYS A 27 9.589 -8.422 0.119 1.00 0.00 O ATOM 371 CB CYS A 27 6.517 -8.846 -1.090 1.00 0.00 C ATOM 372 SG CYS A 27 5.482 -10.305 -0.740 1.00 0.00 S ATOM 0 H CYS A 27 7.513 -6.522 -1.000 1.00 0.00 H new ATOM 0 HA CYS A 27 6.551 -8.395 1.014 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.899 -8.080 -1.559 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.284 -9.123 -1.813 1.00 0.00 H new ATOM 377 N MET A 28 8.435 -10.163 0.957 1.00 0.00 N ATOM 378 CA MET A 28 9.624 -10.951 1.262 1.00 0.00 C ATOM 379 C MET A 28 10.450 -11.204 0.001 1.00 0.00 C ATOM 380 O MET A 28 10.020 -10.878 -1.106 1.00 0.00 O ATOM 381 CB MET A 28 9.222 -12.281 1.904 1.00 0.00 C ATOM 382 CG MET A 28 9.646 -12.404 3.359 1.00 0.00 C ATOM 383 SD MET A 28 10.086 -14.094 3.812 1.00 0.00 S ATOM 384 CE MET A 28 11.748 -13.854 4.436 1.00 0.00 C ATOM 0 H MET A 28 7.555 -10.618 1.201 1.00 0.00 H new ATOM 0 HA MET A 28 10.238 -10.387 1.964 1.00 0.00 H new ATOM 0 HB2 MET A 28 8.140 -12.395 1.838 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.664 -13.099 1.335 1.00 0.00 H new ATOM 0 HG2 MET A 28 10.498 -11.749 3.542 1.00 0.00 H new ATOM 0 HG3 MET A 28 8.835 -12.059 4.000 1.00 0.00 H new ATOM 0 HE1 MET A 28 12.467 -14.047 3.640 1.00 0.00 H new ATOM 0 HE2 MET A 28 11.861 -12.828 4.786 1.00 0.00 H new ATOM 0 HE3 MET A 28 11.929 -14.541 5.263 1.00 0.00 H new ATOM 394 N PRO A 29 11.650 -11.790 0.153 1.00 0.00 N ATOM 395 CA PRO A 29 12.532 -12.083 -0.978 1.00 0.00 C ATOM 396 C PRO A 29 12.095 -13.326 -1.746 1.00 0.00 C ATOM 397 O PRO A 29 12.042 -14.423 -1.191 1.00 0.00 O ATOM 398 CB PRO A 29 13.882 -12.311 -0.309 1.00 0.00 C ATOM 399 CG PRO A 29 13.546 -12.857 1.035 1.00 0.00 C ATOM 400 CD PRO A 29 12.243 -12.213 1.437 1.00 0.00 C ATOM 0 HA PRO A 29 12.535 -11.283 -1.719 1.00 0.00 H new ATOM 0 HB2 PRO A 29 14.494 -13.010 -0.879 1.00 0.00 H new ATOM 0 HB3 PRO A 29 14.447 -11.382 -0.230 1.00 0.00 H new ATOM 0 HG2 PRO A 29 13.450 -13.942 1.001 1.00 0.00 H new ATOM 0 HG3 PRO A 29 14.332 -12.629 1.755 1.00 0.00 H new ATOM 0 HD2 PRO A 29 11.596 -12.914 1.965 1.00 0.00 H new ATOM 0 HD3 PRO A 29 12.404 -11.365 2.102 1.00 0.00 H new ATOM 408 N GLY A 30 11.782 -13.145 -3.023 1.00 0.00 N ATOM 409 CA GLY A 30 11.351 -14.259 -3.847 1.00 0.00 C ATOM 410 C GLY A 30 9.843 -14.424 -3.855 1.00 0.00 C ATOM 411 O GLY A 30 9.332 -15.499 -4.172 1.00 0.00 O ATOM 0 H GLY A 30 11.819 -12.246 -3.503 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.703 -14.110 -4.868 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.812 -15.177 -3.482 1.00 0.00 H new ATOM 415 N TYR A 31 9.128 -13.358 -3.507 1.00 0.00 N ATOM 416 CA TYR A 31 7.672 -13.390 -3.476 1.00 0.00 C ATOM 417 C TYR A 31 7.091 -12.740 -4.727 1.00 0.00 C ATOM 418 O TYR A 31 7.827 -12.323 -5.621 1.00 0.00 O ATOM 419 CB TYR A 31 7.154 -12.674 -2.228 1.00 0.00 C ATOM 420 CG TYR A 31 7.035 -13.570 -1.017 1.00 0.00 C ATOM 421 CD1 TYR A 31 8.084 -14.398 -0.635 1.00 0.00 C ATOM 422 CD2 TYR A 31 5.874 -13.589 -0.253 1.00 0.00 C ATOM 423 CE1 TYR A 31 7.979 -15.219 0.471 1.00 0.00 C ATOM 424 CE2 TYR A 31 5.763 -14.407 0.856 1.00 0.00 C ATOM 425 CZ TYR A 31 6.817 -15.219 1.213 1.00 0.00 C ATOM 426 OH TYR A 31 6.709 -16.035 2.316 1.00 0.00 O ATOM 0 H TYR A 31 9.535 -12.461 -3.242 1.00 0.00 H new ATOM 0 HA TYR A 31 7.354 -14.432 -3.447 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.822 -11.846 -1.992 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.177 -12.243 -2.447 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.997 -14.400 -1.213 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.045 -12.954 -0.530 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.803 -15.858 0.753 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.854 -14.409 1.440 1.00 0.00 H new ATOM 0 HH TYR A 31 5.828 -15.914 2.727 1.00 0.00 H new ATOM 436 N GLU A 32 5.767 -12.655 -4.784 1.00 0.00 N ATOM 437 CA GLU A 32 5.088 -12.053 -5.925 1.00 0.00 C ATOM 438 C GLU A 32 3.770 -11.415 -5.498 1.00 0.00 C ATOM 439 O GLU A 32 3.431 -11.400 -4.315 1.00 0.00 O ATOM 440 CB GLU A 32 4.834 -13.103 -7.008 1.00 0.00 C ATOM 441 CG GLU A 32 4.059 -14.314 -6.513 1.00 0.00 C ATOM 442 CD GLU A 32 4.936 -15.299 -5.764 1.00 0.00 C ATOM 443 OE1 GLU A 32 5.087 -15.143 -4.534 1.00 0.00 O ATOM 444 OE2 GLU A 32 5.469 -16.227 -6.407 1.00 0.00 O ATOM 0 H GLU A 32 5.142 -12.995 -4.053 1.00 0.00 H new ATOM 0 HA GLU A 32 5.734 -11.274 -6.331 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.284 -12.641 -7.828 1.00 0.00 H new ATOM 0 HB3 GLU A 32 5.790 -13.435 -7.412 1.00 0.00 H new ATOM 0 HG2 GLU A 32 3.251 -13.982 -5.860 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.596 -14.817 -7.362 1.00 0.00 H new ATOM 451 N GLY A 33 3.031 -10.886 -6.469 1.00 0.00 N ATOM 452 CA GLY A 33 1.760 -10.253 -6.170 1.00 0.00 C ATOM 453 C GLY A 33 1.874 -8.743 -6.079 1.00 0.00 C ATOM 454 O GLY A 33 2.977 -8.199 -6.052 1.00 0.00 O ATOM 0 H GLY A 33 3.290 -10.885 -7.456 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.036 -10.514 -6.942 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.375 -10.643 -5.228 1.00 0.00 H new ATOM 458 N VAL A 34 0.731 -8.066 -6.031 1.00 0.00 N ATOM 459 CA VAL A 34 0.709 -6.612 -5.942 1.00 0.00 C ATOM 460 C VAL A 34 0.633 -6.151 -4.491 1.00 0.00 C ATOM 461 O VAL A 34 1.225 -5.138 -4.119 1.00 0.00 O ATOM 462 CB VAL A 34 -0.481 -6.020 -6.720 1.00 0.00 C ATOM 463 CG1 VAL A 34 -0.379 -4.504 -6.779 1.00 0.00 C ATOM 464 CG2 VAL A 34 -0.553 -6.612 -8.119 1.00 0.00 C ATOM 0 H VAL A 34 -0.191 -8.502 -6.052 1.00 0.00 H new ATOM 0 HA VAL A 34 1.638 -6.254 -6.386 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.400 -6.279 -6.194 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.228 -4.103 -7.333 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.382 -4.099 -5.767 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.547 -4.221 -7.280 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.400 -6.181 -8.653 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.368 -6.387 -8.657 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.678 -7.693 -8.051 1.00 0.00 H new ATOM 474 N TYR A 35 -0.100 -6.901 -3.675 1.00 0.00 N ATOM 475 CA TYR A 35 -0.255 -6.570 -2.263 1.00 0.00 C ATOM 476 C TYR A 35 0.459 -7.590 -1.381 1.00 0.00 C ATOM 477 O TYR A 35 0.084 -7.796 -0.227 1.00 0.00 O ATOM 478 CB TYR A 35 -1.738 -6.513 -1.893 1.00 0.00 C ATOM 479 CG TYR A 35 -2.327 -5.122 -1.964 1.00 0.00 C ATOM 480 CD1 TYR A 35 -1.801 -4.084 -1.204 1.00 0.00 C ATOM 481 CD2 TYR A 35 -3.409 -4.846 -2.790 1.00 0.00 C ATOM 482 CE1 TYR A 35 -2.337 -2.812 -1.266 1.00 0.00 C ATOM 483 CE2 TYR A 35 -3.951 -3.576 -2.858 1.00 0.00 C ATOM 484 CZ TYR A 35 -3.410 -2.563 -2.094 1.00 0.00 C ATOM 485 OH TYR A 35 -3.946 -1.298 -2.159 1.00 0.00 O ATOM 0 H TYR A 35 -0.596 -7.743 -3.967 1.00 0.00 H new ATOM 0 HA TYR A 35 0.196 -5.592 -2.094 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.296 -7.169 -2.561 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.867 -6.902 -0.883 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.960 -4.275 -0.554 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -3.834 -5.637 -3.390 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.917 -2.017 -0.668 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -4.793 -3.378 -3.505 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.223 -0.639 -2.225 1.00 0.00 H new ATOM 495 N CYS A 36 1.490 -8.229 -1.931 1.00 0.00 N ATOM 496 CA CYS A 36 2.253 -9.230 -1.190 1.00 0.00 C ATOM 497 C CYS A 36 1.326 -10.276 -0.577 1.00 0.00 C ATOM 498 O CYS A 36 0.824 -10.100 0.533 1.00 0.00 O ATOM 499 CB CYS A 36 3.083 -8.560 -0.094 1.00 0.00 C ATOM 500 SG CYS A 36 4.248 -9.683 0.746 1.00 0.00 S ATOM 0 H CYS A 36 1.815 -8.072 -2.885 1.00 0.00 H new ATOM 0 HA CYS A 36 2.924 -9.731 -1.888 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.643 -7.733 -0.531 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.409 -8.132 0.648 1.00 0.00 H new ATOM 505 N GLU A 37 1.101 -11.362 -1.309 1.00 0.00 N ATOM 506 CA GLU A 37 0.230 -12.432 -0.837 1.00 0.00 C ATOM 507 C GLU A 37 0.468 -13.723 -1.620 1.00 0.00 C ATOM 508 O GLU A 37 0.422 -14.817 -1.056 1.00 0.00 O ATOM 509 CB GLU A 37 -1.236 -12.009 -0.955 1.00 0.00 C ATOM 510 CG GLU A 37 -2.219 -13.088 -0.528 1.00 0.00 C ATOM 511 CD GLU A 37 -3.537 -12.515 -0.044 1.00 0.00 C ATOM 512 OE1 GLU A 37 -3.882 -11.387 -0.455 1.00 0.00 O ATOM 513 OE2 GLU A 37 -4.225 -13.195 0.746 1.00 0.00 O ATOM 0 H GLU A 37 1.509 -11.524 -2.230 1.00 0.00 H new ATOM 0 HA GLU A 37 0.465 -12.622 0.210 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.399 -11.120 -0.346 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.443 -11.730 -1.988 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.404 -13.759 -1.367 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.773 -13.687 0.266 1.00 0.00 H new ATOM 520 N ILE A 38 0.720 -13.590 -2.918 1.00 0.00 N ATOM 521 CA ILE A 38 0.960 -14.750 -3.770 1.00 0.00 C ATOM 522 C ILE A 38 2.443 -15.105 -3.805 1.00 0.00 C ATOM 523 O ILE A 38 2.929 -15.864 -2.966 1.00 0.00 O ATOM 524 CB ILE A 38 0.475 -14.502 -5.212 1.00 0.00 C ATOM 525 CG1 ILE A 38 -0.892 -13.814 -5.209 1.00 0.00 C ATOM 526 CG2 ILE A 38 0.411 -15.813 -5.982 1.00 0.00 C ATOM 527 CD1 ILE A 38 -1.993 -14.661 -4.610 1.00 0.00 C ATOM 0 H ILE A 38 0.763 -12.693 -3.402 1.00 0.00 H new ATOM 0 HA ILE A 38 0.395 -15.578 -3.341 1.00 0.00 H new ATOM 0 HB ILE A 38 1.188 -13.844 -5.708 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.819 -12.880 -4.651 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.161 -13.554 -6.233 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.067 -15.622 -6.998 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.402 -16.265 -6.014 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.282 -16.493 -5.486 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -2.933 -14.110 -4.641 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -2.094 -15.584 -5.181 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.746 -14.900 -3.576 1.00 0.00 H new TER 539 ILE A 38 HETATM 540 C1 FUC A 39 10.004 -4.117 5.935 1.00 0.00 C HETATM 541 C2 FUC A 39 10.601 -4.747 7.190 1.00 0.00 C HETATM 542 C3 FUC A 39 9.985 -6.120 7.431 1.00 0.00 C HETATM 543 C4 FUC A 39 10.134 -6.978 6.180 1.00 0.00 C HETATM 544 C5 FUC A 39 9.551 -6.247 4.973 1.00 0.00 C HETATM 545 C6 FUC A 39 9.741 -7.019 3.682 1.00 0.00 C HETATM 546 O2 FUC A 39 10.356 -3.909 8.309 1.00 0.00 O HETATM 547 O3 FUC A 39 10.647 -6.761 8.538 1.00 0.00 O HETATM 548 O4 FUC A 39 11.507 -7.258 5.951 1.00 0.00 O HETATM 549 O5 FUC A 39 10.200 -4.973 4.808 1.00 0.00 O HETATM 0 HO4 FUC A 39 11.974 -7.327 6.810 1.00 0.00 H new HETATM 0 HO2 FUC A 39 9.522 -3.413 8.170 1.00 0.00 H new HETATM 0 H63 FUC A 39 10.805 -7.170 3.502 1.00 0.00 H new HETATM 0 H62 FUC A 39 9.245 -7.987 3.760 1.00 0.00 H new HETATM 0 H61 FUC A 39 9.309 -6.456 2.855 1.00 0.00 H new HETATM 0 H5 FUC A 39 8.485 -6.133 5.168 1.00 0.00 H new HETATM 0 H4 FUC A 39 9.594 -7.914 6.325 1.00 0.00 H new HETATM 0 H3 FUC A 39 8.926 -6.002 7.663 1.00 0.00 H new HETATM 0 H2 FUC A 39 11.676 -4.861 7.052 1.00 0.00 H new HETATM 560 C1 NAG A 40 9.826 -7.419 9.438 1.00 0.00 C HETATM 561 C2 NAG A 40 10.671 -8.039 10.548 1.00 0.00 C HETATM 562 C3 NAG A 40 9.768 -8.684 11.591 1.00 0.00 C HETATM 563 C4 NAG A 40 8.745 -7.671 12.089 1.00 0.00 C HETATM 564 C5 NAG A 40 7.989 -7.065 10.909 1.00 0.00 C HETATM 565 C6 NAG A 40 7.021 -5.982 11.340 1.00 0.00 C HETATM 566 C7 NAG A 40 12.826 -9.102 10.399 1.00 0.00 C HETATM 567 C8 NAG A 40 13.682 -10.225 9.837 1.00 0.00 C HETATM 568 N2 NAG A 40 11.564 -9.036 9.989 1.00 0.00 N HETATM 569 O3 NAG A 40 10.553 -9.144 12.682 1.00 0.00 O HETATM 570 O4 NAG A 40 7.828 -8.309 12.965 1.00 0.00 O HETATM 571 O5 NAG A 40 8.913 -6.465 9.984 1.00 0.00 O HETATM 572 O6 NAG A 40 6.656 -5.155 10.244 1.00 0.00 O HETATM 573 O7 NAG A 40 13.313 -8.299 11.196 1.00 0.00 O HETATM 0 HO6 NAG A 40 7.341 -5.216 9.546 1.00 0.00 H new HETATM 0 HO4 NAG A 40 7.386 -7.635 13.523 1.00 0.00 H new HETATM 0 HO3 NAG A 40 9.970 -9.557 13.353 1.00 0.00 H new HETATM 0 HN2 NAG A 40 11.223 -9.686 9.281 1.00 0.00 H new HETATM 0 H83 NAG A 40 13.240 -11.186 10.101 1.00 0.00 H new HETATM 0 H82 NAG A 40 13.734 -10.135 8.752 1.00 0.00 H new HETATM 0 H81 NAG A 40 14.687 -10.160 10.255 1.00 0.00 H new HETATM 0 H62 NAG A 40 6.128 -6.438 11.769 1.00 0.00 H new HETATM 0 H61 NAG A 40 7.476 -5.374 12.122 1.00 0.00 H new HETATM 0 H5 NAG A 40 7.434 -7.882 10.448 1.00 0.00 H new HETATM 0 H4 NAG A 40 9.265 -6.876 12.624 1.00 0.00 H new HETATM 0 H3 NAG A 40 9.245 -9.527 11.139 1.00 0.00 H new HETATM 0 H2 NAG A 40 11.261 -7.256 11.023 1.00 0.00 H new