USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 243 hydrogens (11 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 Set 1.1: A 32 TYR OH : rot 130:sc= 0 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.72 K(o=0.72,f=-2) USER MOD Set 2.1: A 24 THR OG1 : rot -15:sc= 1.14 USER MOD Set 2.2: A 26 GLN : amide:sc= -0.959 X(o=0.18,f=0.25) USER MOD Single : A 1 THR N :NH3+ -119:sc= 0.219 (180deg=-0.0592) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0254 USER MOD Single : A 4 HIS : no HD1:sc= -1.03 K(o=-1,f=-0.074) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.0653 K(o=0.065,f=-0.7) USER MOD Single : A 13 TYR OH : rot 150:sc= -0.112 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0534 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -6:sc= 0.158 USER MOD Single : A 29 ASN : amide:sc= -0.0408 X(o=-0.041,f=-0.041) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 142:sc= 0.223 USER MOD Single : A 101 MAN O2 : rot 90:sc= 0.146 USER MOD Single : A 101 MAN O3 : rot 180:sc= -2.29! USER MOD Single : A 101 MAN O4 : rot -92:sc= 0.00588 USER MOD Single : A 101 MAN O6 : rot -31:sc= 0.0895 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.479 -11.557 -3.158 1.00 0.00 N ATOM 2 CA THR A 1 -4.093 -10.315 -2.760 1.00 0.00 C ATOM 3 C THR A 1 -3.184 -9.615 -1.757 1.00 0.00 C ATOM 4 O THR A 1 -2.307 -10.255 -1.183 1.00 0.00 O ATOM 5 CB THR A 1 -5.480 -10.604 -2.143 1.00 0.00 C ATOM 6 OG1 THR A 1 -5.360 -11.700 -1.222 1.00 0.00 O ATOM 7 CG2 THR A 1 -6.494 -10.956 -3.224 1.00 0.00 C ATOM 0 H1 THR A 1 -3.301 -11.544 -4.183 1.00 0.00 H new ATOM 0 H2 THR A 1 -2.579 -11.677 -2.652 1.00 0.00 H new ATOM 0 H3 THR A 1 -4.114 -12.348 -2.927 1.00 0.00 H new ATOM 0 HA THR A 1 -4.231 -9.664 -3.623 1.00 0.00 H new ATOM 0 HB THR A 1 -5.829 -9.711 -1.625 1.00 0.00 H new ATOM 0 HG1 THR A 1 -6.235 -11.890 -0.824 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.462 -11.155 -2.764 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.588 -10.123 -3.920 1.00 0.00 H new ATOM 0 HG23 THR A 1 -6.159 -11.843 -3.762 1.00 0.00 H new ATOM 17 N ALA A 2 -3.353 -8.321 -1.580 1.00 0.00 N ATOM 18 CA ALA A 2 -2.541 -7.563 -0.653 1.00 0.00 C ATOM 19 C ALA A 2 -2.932 -7.892 0.779 1.00 0.00 C ATOM 20 O ALA A 2 -4.115 -8.148 1.076 1.00 0.00 O ATOM 21 CB ALA A 2 -2.650 -6.069 -0.926 1.00 0.00 C ATOM 0 H ALA A 2 -4.054 -7.768 -2.073 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.498 -7.845 -0.796 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.030 -5.523 -0.215 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.310 -5.859 -1.940 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.688 -5.754 -0.819 1.00 0.00 H new ATOM 27 N SER A 3 -1.957 -7.931 1.634 1.00 0.00 N ATOM 28 CA SER A 3 -2.151 -8.268 3.016 1.00 0.00 C ATOM 29 C SER A 3 -2.370 -7.006 3.854 1.00 0.00 C ATOM 30 O SER A 3 -2.055 -5.873 3.414 1.00 0.00 O ATOM 31 CB SER A 3 -0.914 -9.023 3.472 1.00 0.00 C ATOM 32 OG SER A 3 0.253 -8.205 3.232 1.00 0.00 O ATOM 0 H SER A 3 -0.988 -7.727 1.390 1.00 0.00 H new ATOM 0 HA SER A 3 -3.039 -8.887 3.143 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.991 -9.267 4.532 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.829 -9.967 2.933 1.00 0.00 H new ATOM 37 N HIS A 4 -2.897 -7.186 5.043 1.00 0.00 N ATOM 38 CA HIS A 4 -3.137 -6.090 5.952 1.00 0.00 C ATOM 39 C HIS A 4 -1.780 -5.546 6.396 1.00 0.00 C ATOM 40 O HIS A 4 -0.911 -6.313 6.808 1.00 0.00 O ATOM 41 CB HIS A 4 -3.953 -6.597 7.157 1.00 0.00 C ATOM 42 CG HIS A 4 -4.471 -5.537 8.095 1.00 0.00 C ATOM 43 ND1 HIS A 4 -4.648 -5.753 9.437 1.00 0.00 N ATOM 44 CD2 HIS A 4 -4.929 -4.285 7.861 1.00 0.00 C ATOM 45 CE1 HIS A 4 -5.193 -4.692 9.988 1.00 0.00 C ATOM 46 NE2 HIS A 4 -5.371 -3.783 9.054 1.00 0.00 N ATOM 0 H HIS A 4 -3.172 -8.098 5.407 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.707 -5.295 5.471 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -4.802 -7.169 6.782 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.331 -7.287 7.727 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.943 -3.776 6.908 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.451 -4.584 11.031 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.773 -2.856 9.196 1.00 0.00 H new ATOM 55 N TYR A 5 -1.597 -4.240 6.233 1.00 0.00 N ATOM 56 CA TYR A 5 -0.348 -3.525 6.556 1.00 0.00 C ATOM 57 C TYR A 5 0.698 -3.651 5.464 1.00 0.00 C ATOM 58 O TYR A 5 1.827 -3.177 5.616 1.00 0.00 O ATOM 59 CB TYR A 5 0.235 -3.849 7.949 1.00 0.00 C ATOM 60 CG TYR A 5 -0.525 -3.230 9.096 1.00 0.00 C ATOM 61 CD1 TYR A 5 -0.202 -1.956 9.542 1.00 0.00 C ATOM 62 CD2 TYR A 5 -1.550 -3.905 9.735 1.00 0.00 C ATOM 63 CE1 TYR A 5 -0.876 -1.374 10.587 1.00 0.00 C ATOM 64 CE2 TYR A 5 -2.232 -3.323 10.788 1.00 0.00 C ATOM 65 CZ TYR A 5 -1.889 -2.060 11.210 1.00 0.00 C ATOM 66 OH TYR A 5 -2.574 -1.474 12.254 1.00 0.00 O ATOM 0 H TYR A 5 -2.324 -3.627 5.865 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.644 -2.477 6.605 1.00 0.00 H new ATOM 0 HB2 TYR A 5 0.252 -4.931 8.081 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.269 -3.507 7.986 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.595 -1.412 9.058 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.821 -4.898 9.408 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.610 -0.381 10.918 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.032 -3.859 11.277 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.260 -2.092 12.583 1.00 0.00 H new ATOM 76 N GLY A 6 0.322 -4.242 4.360 1.00 0.00 N ATOM 77 CA GLY A 6 1.210 -4.309 3.233 1.00 0.00 C ATOM 78 C GLY A 6 0.898 -3.198 2.266 1.00 0.00 C ATOM 79 O GLY A 6 -0.209 -2.620 2.325 1.00 0.00 O ATOM 0 H GLY A 6 -0.588 -4.681 4.219 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.244 -4.230 3.569 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.109 -5.274 2.736 1.00 0.00 H new ATOM 83 N GLN A 7 1.847 -2.860 1.408 1.00 0.00 N ATOM 84 CA GLN A 7 1.622 -1.848 0.397 1.00 0.00 C ATOM 85 C GLN A 7 0.675 -2.425 -0.623 1.00 0.00 C ATOM 86 O GLN A 7 0.899 -3.511 -1.127 1.00 0.00 O ATOM 87 CB GLN A 7 2.941 -1.420 -0.265 1.00 0.00 C ATOM 88 CG GLN A 7 2.809 -0.323 -1.326 1.00 0.00 C ATOM 89 CD GLN A 7 4.172 0.104 -1.858 1.00 0.00 C ATOM 90 OE1 GLN A 7 5.101 -0.694 -1.908 1.00 0.00 O ATOM 91 NE2 GLN A 7 4.315 1.347 -2.244 1.00 0.00 N ATOM 0 H GLN A 7 2.779 -3.273 1.394 1.00 0.00 H new ATOM 0 HA GLN A 7 1.194 -0.955 0.852 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.623 -1.073 0.511 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.400 -2.295 -0.725 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.192 -0.683 -2.149 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.297 0.539 -0.898 1.00 0.00 H new ATOM 0 HE21 GLN A 7 3.526 1.991 -2.192 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.216 1.671 -2.597 1.00 0.00 H new ATOM 100 N CYS A 8 -0.381 -1.738 -0.881 1.00 0.00 N ATOM 101 CA CYS A 8 -1.390 -2.231 -1.785 1.00 0.00 C ATOM 102 C CYS A 8 -1.347 -1.557 -3.134 1.00 0.00 C ATOM 103 O CYS A 8 -1.426 -2.204 -4.144 1.00 0.00 O ATOM 104 CB CYS A 8 -2.754 -2.038 -1.158 1.00 0.00 C ATOM 105 SG CYS A 8 -2.987 -0.346 -0.488 1.00 0.00 S ATOM 0 H CYS A 8 -0.581 -0.822 -0.480 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.190 -3.289 -1.955 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.524 -2.240 -1.902 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.888 -2.764 -0.356 1.00 0.00 H new ATOM 110 N GLY A 9 -1.172 -0.263 -3.159 1.00 0.00 N ATOM 111 CA GLY A 9 -1.301 0.417 -4.416 1.00 0.00 C ATOM 112 C GLY A 9 -0.630 1.732 -4.428 1.00 0.00 C ATOM 113 O GLY A 9 -1.279 2.770 -4.528 1.00 0.00 O ATOM 0 H GLY A 9 -0.948 0.323 -2.355 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.882 -0.207 -5.206 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.358 0.552 -4.644 1.00 0.00 H new ATOM 117 N GLY A 10 0.650 1.709 -4.302 1.00 0.00 N ATOM 118 CA GLY A 10 1.391 2.919 -4.353 1.00 0.00 C ATOM 119 C GLY A 10 2.102 3.030 -5.660 1.00 0.00 C ATOM 120 O GLY A 10 2.329 2.009 -6.316 1.00 0.00 O ATOM 0 H GLY A 10 1.206 0.865 -4.163 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.723 3.770 -4.220 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.111 2.949 -3.535 1.00 0.00 H new ATOM 124 N ILE A 11 2.421 4.236 -6.066 1.00 0.00 N ATOM 125 CA ILE A 11 3.147 4.455 -7.305 1.00 0.00 C ATOM 126 C ILE A 11 4.513 3.772 -7.207 1.00 0.00 C ATOM 127 O ILE A 11 5.289 4.028 -6.275 1.00 0.00 O ATOM 128 CB ILE A 11 3.340 5.966 -7.596 1.00 0.00 C ATOM 129 CG1 ILE A 11 1.989 6.694 -7.597 1.00 0.00 C ATOM 130 CG2 ILE A 11 4.044 6.160 -8.940 1.00 0.00 C ATOM 131 CD1 ILE A 11 2.096 8.199 -7.757 1.00 0.00 C ATOM 0 H ILE A 11 2.190 5.089 -5.556 1.00 0.00 H new ATOM 0 HA ILE A 11 2.566 4.031 -8.124 1.00 0.00 H new ATOM 0 HB ILE A 11 3.961 6.391 -6.807 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.375 6.296 -8.405 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.470 6.475 -6.664 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.173 7.225 -9.133 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.020 5.675 -8.913 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.441 5.719 -9.734 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.098 8.638 -7.748 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.682 8.612 -6.935 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.585 8.430 -8.703 1.00 0.00 H new ATOM 143 N GLY A 12 4.763 2.865 -8.114 1.00 0.00 N ATOM 144 CA GLY A 12 5.998 2.138 -8.114 1.00 0.00 C ATOM 145 C GLY A 12 5.787 0.718 -7.665 1.00 0.00 C ATOM 146 O GLY A 12 6.671 -0.129 -7.790 1.00 0.00 O ATOM 0 H GLY A 12 4.121 2.613 -8.866 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.429 2.146 -9.115 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.713 2.629 -7.455 1.00 0.00 H new ATOM 150 N TYR A 13 4.623 0.455 -7.136 1.00 0.00 N ATOM 151 CA TYR A 13 4.274 -0.856 -6.674 1.00 0.00 C ATOM 152 C TYR A 13 3.398 -1.542 -7.710 1.00 0.00 C ATOM 153 O TYR A 13 2.292 -1.079 -8.012 1.00 0.00 O ATOM 154 CB TYR A 13 3.561 -0.767 -5.325 1.00 0.00 C ATOM 155 CG TYR A 13 3.185 -2.099 -4.727 1.00 0.00 C ATOM 156 CD1 TYR A 13 4.145 -2.906 -4.140 1.00 0.00 C ATOM 157 CD2 TYR A 13 1.873 -2.536 -4.730 1.00 0.00 C ATOM 158 CE1 TYR A 13 3.807 -4.114 -3.578 1.00 0.00 C ATOM 159 CE2 TYR A 13 1.528 -3.743 -4.173 1.00 0.00 C ATOM 160 CZ TYR A 13 2.497 -4.530 -3.599 1.00 0.00 C ATOM 161 OH TYR A 13 2.150 -5.731 -3.030 1.00 0.00 O ATOM 0 H TYR A 13 3.887 1.151 -7.014 1.00 0.00 H new ATOM 0 HA TYR A 13 5.179 -1.447 -6.537 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.204 -0.236 -4.623 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.658 -0.169 -5.445 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.175 -2.581 -4.123 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.108 -1.919 -5.177 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.566 -4.733 -3.123 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.499 -4.072 -4.186 1.00 0.00 H new ATOM 0 HH TYR A 13 1.230 -5.681 -2.695 1.00 0.00 H new ATOM 171 N SER A 14 3.897 -2.614 -8.257 1.00 0.00 N ATOM 172 CA SER A 14 3.192 -3.355 -9.265 1.00 0.00 C ATOM 173 C SER A 14 2.817 -4.755 -8.760 1.00 0.00 C ATOM 174 O SER A 14 2.479 -5.641 -9.540 1.00 0.00 O ATOM 175 CB SER A 14 4.054 -3.410 -10.530 1.00 0.00 C ATOM 176 OG SER A 14 5.384 -3.833 -10.225 1.00 0.00 O ATOM 0 H SER A 14 4.809 -3.001 -8.015 1.00 0.00 H new ATOM 0 HA SER A 14 2.254 -2.854 -9.503 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.607 -4.095 -11.250 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.080 -2.427 -11.000 1.00 0.00 H new ATOM 0 HG SER A 14 5.915 -3.862 -11.048 1.00 0.00 H new ATOM 182 N GLY A 15 2.863 -4.931 -7.450 1.00 0.00 N ATOM 183 CA GLY A 15 2.502 -6.203 -6.850 1.00 0.00 C ATOM 184 C GLY A 15 1.002 -6.331 -6.683 1.00 0.00 C ATOM 185 O GLY A 15 0.244 -5.604 -7.342 1.00 0.00 O ATOM 0 H GLY A 15 3.146 -4.212 -6.784 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.871 -7.018 -7.473 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.987 -6.299 -5.879 1.00 0.00 H new ATOM 189 N PRO A 16 0.549 -7.266 -5.832 1.00 0.00 N ATOM 190 CA PRO A 16 -0.871 -7.437 -5.500 1.00 0.00 C ATOM 191 C PRO A 16 -1.496 -6.130 -5.015 1.00 0.00 C ATOM 192 O PRO A 16 -1.167 -5.638 -3.934 1.00 0.00 O ATOM 193 CB PRO A 16 -0.844 -8.473 -4.356 1.00 0.00 C ATOM 194 CG PRO A 16 0.587 -8.527 -3.928 1.00 0.00 C ATOM 195 CD PRO A 16 1.371 -8.275 -5.157 1.00 0.00 C ATOM 0 HA PRO A 16 -1.465 -7.748 -6.359 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.492 -8.172 -3.533 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.193 -9.448 -4.696 1.00 0.00 H new ATOM 0 HG2 PRO A 16 0.798 -7.777 -3.166 1.00 0.00 H new ATOM 0 HG3 PRO A 16 0.832 -9.498 -3.497 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.372 -7.906 -4.935 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.490 -9.176 -5.759 1.00 0.00 H new ATOM 203 N THR A 17 -2.342 -5.562 -5.833 1.00 0.00 N ATOM 204 CA THR A 17 -2.974 -4.307 -5.546 1.00 0.00 C ATOM 205 C THR A 17 -4.349 -4.497 -4.918 1.00 0.00 C ATOM 206 O THR A 17 -4.870 -3.605 -4.231 1.00 0.00 O ATOM 207 CB THR A 17 -3.086 -3.497 -6.842 1.00 0.00 C ATOM 208 OG1 THR A 17 -3.548 -4.367 -7.887 1.00 0.00 O ATOM 209 CG2 THR A 17 -1.741 -2.898 -7.239 1.00 0.00 C ATOM 0 H THR A 17 -2.614 -5.966 -6.729 1.00 0.00 H new ATOM 0 HA THR A 17 -2.363 -3.768 -4.822 1.00 0.00 H new ATOM 0 HB THR A 17 -3.786 -2.677 -6.685 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.626 -3.861 -8.723 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.854 -2.330 -8.162 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.389 -2.237 -6.447 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.017 -3.698 -7.392 1.00 0.00 H new ATOM 217 N VAL A 18 -4.928 -5.650 -5.142 1.00 0.00 N ATOM 218 CA VAL A 18 -6.234 -5.957 -4.627 1.00 0.00 C ATOM 219 C VAL A 18 -6.087 -6.557 -3.247 1.00 0.00 C ATOM 220 O VAL A 18 -5.432 -7.576 -3.077 1.00 0.00 O ATOM 221 CB VAL A 18 -7.002 -6.942 -5.550 1.00 0.00 C ATOM 222 CG1 VAL A 18 -8.412 -7.194 -5.031 1.00 0.00 C ATOM 223 CG2 VAL A 18 -7.046 -6.417 -6.978 1.00 0.00 C ATOM 0 H VAL A 18 -4.505 -6.401 -5.687 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.812 -5.034 -4.582 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.466 -7.891 -5.546 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.926 -7.887 -5.697 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.360 -7.623 -4.030 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.960 -6.252 -4.994 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.588 -7.122 -7.608 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.551 -5.451 -6.995 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.030 -6.301 -7.355 1.00 0.00 H new ATOM 233 N CYS A 19 -6.660 -5.909 -2.278 1.00 0.00 N ATOM 234 CA CYS A 19 -6.597 -6.338 -0.893 1.00 0.00 C ATOM 235 C CYS A 19 -7.461 -7.558 -0.607 1.00 0.00 C ATOM 236 O CYS A 19 -8.264 -7.994 -1.442 1.00 0.00 O ATOM 237 CB CYS A 19 -7.027 -5.208 0.020 1.00 0.00 C ATOM 238 SG CYS A 19 -5.856 -3.848 0.154 1.00 0.00 S ATOM 0 H CYS A 19 -7.196 -5.052 -2.419 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.560 -6.616 -0.703 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.978 -4.814 -0.338 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.205 -5.614 1.016 1.00 0.00 H new ATOM 243 N ALA A 20 -7.281 -8.104 0.575 1.00 0.00 N ATOM 244 CA ALA A 20 -8.063 -9.210 1.046 1.00 0.00 C ATOM 245 C ALA A 20 -9.416 -8.703 1.529 1.00 0.00 C ATOM 246 O ALA A 20 -9.590 -7.492 1.767 1.00 0.00 O ATOM 247 CB ALA A 20 -7.329 -9.908 2.181 1.00 0.00 C ATOM 0 H ALA A 20 -6.577 -7.784 1.240 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.217 -9.922 0.235 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.925 -10.748 2.537 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.366 -10.272 1.822 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.169 -9.204 2.998 1.00 0.00 H new ATOM 253 N SER A 21 -10.357 -9.599 1.663 1.00 0.00 N ATOM 254 CA SER A 21 -11.671 -9.262 2.136 1.00 0.00 C ATOM 255 C SER A 21 -11.600 -8.777 3.590 1.00 0.00 C ATOM 256 O SER A 21 -11.233 -9.538 4.503 1.00 0.00 O ATOM 257 CB SER A 21 -12.556 -10.487 2.013 1.00 0.00 C ATOM 258 OG SER A 21 -12.504 -10.988 0.677 1.00 0.00 O ATOM 0 H SER A 21 -10.232 -10.588 1.446 1.00 0.00 H new ATOM 0 HA SER A 21 -12.091 -8.453 1.538 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.228 -11.256 2.713 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.583 -10.233 2.276 1.00 0.00 H new ATOM 0 HG SER A 21 -13.076 -11.780 0.602 1.00 0.00 H new ATOM 264 N GLY A 22 -11.897 -7.516 3.786 1.00 0.00 N ATOM 265 CA GLY A 22 -11.860 -6.942 5.100 1.00 0.00 C ATOM 266 C GLY A 22 -10.720 -5.966 5.258 1.00 0.00 C ATOM 267 O GLY A 22 -10.434 -5.507 6.365 1.00 0.00 O ATOM 0 H GLY A 22 -12.168 -6.868 3.046 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.803 -6.434 5.300 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.763 -7.736 5.840 1.00 0.00 H new ATOM 271 N THR A 23 -10.046 -5.668 4.170 1.00 0.00 N ATOM 272 CA THR A 23 -8.965 -4.710 4.174 1.00 0.00 C ATOM 273 C THR A 23 -9.144 -3.727 3.020 1.00 0.00 C ATOM 274 O THR A 23 -9.680 -4.102 1.966 1.00 0.00 O ATOM 275 CB THR A 23 -7.570 -5.400 4.130 1.00 0.00 C ATOM 276 OG1 THR A 23 -7.525 -6.406 3.110 1.00 0.00 O ATOM 277 CG2 THR A 23 -7.217 -6.029 5.466 1.00 0.00 C ATOM 0 H THR A 23 -10.232 -6.084 3.257 1.00 0.00 H new ATOM 0 HA THR A 23 -9.001 -4.158 5.113 1.00 0.00 H new ATOM 0 HB THR A 23 -6.840 -4.623 3.903 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.416 -6.513 2.717 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.237 -6.501 5.398 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.196 -5.258 6.237 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.964 -6.779 5.724 1.00 0.00 H new ATOM 285 N THR A 24 -8.738 -2.481 3.211 1.00 0.00 N ATOM 286 CA THR A 24 -8.923 -1.465 2.191 1.00 0.00 C ATOM 287 C THR A 24 -7.610 -0.765 1.879 1.00 0.00 C ATOM 288 O THR A 24 -6.823 -0.487 2.781 1.00 0.00 O ATOM 289 CB THR A 24 -10.018 -0.419 2.588 1.00 0.00 C ATOM 290 OG1 THR A 24 -9.763 0.164 3.895 1.00 0.00 O ATOM 291 CG2 THR A 24 -11.410 -1.035 2.567 1.00 0.00 C ATOM 0 H THR A 24 -8.280 -2.152 4.061 1.00 0.00 H new ATOM 0 HA THR A 24 -9.271 -1.977 1.294 1.00 0.00 H new ATOM 0 HB THR A 24 -9.971 0.374 1.842 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.094 -0.373 4.368 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.146 -0.281 2.848 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.630 -1.402 1.565 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.452 -1.864 3.274 1.00 0.00 H new ATOM 299 N CYS A 25 -7.358 -0.507 0.619 1.00 0.00 N ATOM 300 CA CYS A 25 -6.135 0.159 0.227 1.00 0.00 C ATOM 301 C CYS A 25 -6.246 1.638 0.551 1.00 0.00 C ATOM 302 O CYS A 25 -7.041 2.367 -0.061 1.00 0.00 O ATOM 303 CB CYS A 25 -5.866 -0.033 -1.267 1.00 0.00 C ATOM 304 SG CYS A 25 -4.231 0.555 -1.802 1.00 0.00 S ATOM 0 H CYS A 25 -7.980 -0.746 -0.153 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.302 -0.277 0.779 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.958 -1.092 -1.510 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.634 0.492 -1.835 1.00 0.00 H new ATOM 309 N GLN A 26 -5.507 2.079 1.521 1.00 0.00 N ATOM 310 CA GLN A 26 -5.564 3.442 1.915 1.00 0.00 C ATOM 311 C GLN A 26 -4.350 4.201 1.443 1.00 0.00 C ATOM 312 O GLN A 26 -3.204 3.737 1.573 1.00 0.00 O ATOM 313 CB GLN A 26 -5.748 3.574 3.418 1.00 0.00 C ATOM 314 CG GLN A 26 -7.093 3.063 3.908 1.00 0.00 C ATOM 315 CD GLN A 26 -7.314 3.270 5.390 1.00 0.00 C ATOM 316 OE1 GLN A 26 -6.809 4.229 5.996 1.00 0.00 O ATOM 317 NE2 GLN A 26 -8.064 2.385 5.985 1.00 0.00 N ATOM 0 H GLN A 26 -4.854 1.506 2.055 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.436 3.887 1.436 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.953 3.026 3.924 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.641 4.622 3.699 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.887 3.567 3.357 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.173 2.000 3.682 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.461 1.611 5.452 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.254 2.466 6.984 1.00 0.00 H new ATOM 326 N VAL A 27 -4.599 5.345 0.877 1.00 0.00 N ATOM 327 CA VAL A 27 -3.564 6.208 0.396 1.00 0.00 C ATOM 328 C VAL A 27 -3.014 6.997 1.567 1.00 0.00 C ATOM 329 O VAL A 27 -3.640 7.953 2.034 1.00 0.00 O ATOM 330 CB VAL A 27 -4.090 7.205 -0.682 1.00 0.00 C ATOM 331 CG1 VAL A 27 -2.965 8.083 -1.214 1.00 0.00 C ATOM 332 CG2 VAL A 27 -4.764 6.471 -1.819 1.00 0.00 C ATOM 0 H VAL A 27 -5.541 5.709 0.735 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.792 5.592 -0.066 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.828 7.847 -0.201 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -3.361 8.768 -1.964 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.531 8.655 -0.394 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.197 7.456 -1.666 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -5.121 7.191 -2.556 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.050 5.794 -2.289 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -5.607 5.898 -1.433 1.00 0.00 H new ATOM 342 N LEU A 28 -1.899 6.558 2.085 1.00 0.00 N ATOM 343 CA LEU A 28 -1.262 7.275 3.163 1.00 0.00 C ATOM 344 C LEU A 28 -0.468 8.394 2.547 1.00 0.00 C ATOM 345 O LEU A 28 -0.452 9.522 3.026 1.00 0.00 O ATOM 346 CB LEU A 28 -0.320 6.363 3.962 1.00 0.00 C ATOM 347 CG LEU A 28 -0.910 5.071 4.539 1.00 0.00 C ATOM 348 CD1 LEU A 28 0.114 4.369 5.394 1.00 0.00 C ATOM 349 CD2 LEU A 28 -2.150 5.340 5.349 1.00 0.00 C ATOM 0 H LEU A 28 -1.413 5.714 1.783 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.019 7.650 3.851 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.515 6.093 3.316 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.091 6.944 4.788 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.187 4.432 3.701 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.316 3.453 5.798 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.987 4.124 4.789 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.413 5.022 6.214 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.539 4.400 5.741 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.906 6.006 6.177 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.903 5.809 4.716 1.00 0.00 H new ATOM 361 N ASN A 29 0.160 8.057 1.451 1.00 0.00 N ATOM 362 CA ASN A 29 0.986 8.936 0.681 1.00 0.00 C ATOM 363 C ASN A 29 0.775 8.530 -0.770 1.00 0.00 C ATOM 364 O ASN A 29 0.173 7.473 -1.007 1.00 0.00 O ATOM 365 CB ASN A 29 2.468 8.765 1.080 1.00 0.00 C ATOM 366 CG ASN A 29 2.775 9.149 2.509 1.00 0.00 C ATOM 367 OD1 ASN A 29 3.050 10.306 2.804 1.00 0.00 O ATOM 368 ND2 ASN A 29 2.766 8.186 3.397 1.00 0.00 N ATOM 0 H ASN A 29 0.104 7.118 1.057 1.00 0.00 H new ATOM 0 HA ASN A 29 0.729 9.982 0.847 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.756 7.725 0.925 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.084 9.369 0.413 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.993 8.388 4.371 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.532 7.234 3.115 1.00 0.00 H new ATOM 375 N PRO A 30 1.232 9.312 -1.772 1.00 0.00 N ATOM 376 CA PRO A 30 1.010 8.954 -3.161 1.00 0.00 C ATOM 377 C PRO A 30 1.732 7.668 -3.560 1.00 0.00 C ATOM 378 O PRO A 30 1.180 6.824 -4.298 1.00 0.00 O ATOM 379 CB PRO A 30 1.537 10.127 -3.982 1.00 0.00 C ATOM 380 CG PRO A 30 2.031 11.158 -3.020 1.00 0.00 C ATOM 381 CD PRO A 30 1.974 10.582 -1.631 1.00 0.00 C ATOM 0 HA PRO A 30 -0.049 8.764 -3.333 1.00 0.00 H new ATOM 0 HB2 PRO A 30 2.340 9.803 -4.643 1.00 0.00 H new ATOM 0 HB3 PRO A 30 0.750 10.538 -4.614 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.052 11.449 -3.268 1.00 0.00 H new ATOM 0 HG3 PRO A 30 1.419 12.058 -3.082 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.974 10.412 -1.233 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.468 11.260 -0.943 1.00 0.00 H new ATOM 389 N TYR A 31 2.943 7.483 -3.062 1.00 0.00 N ATOM 390 CA TYR A 31 3.699 6.322 -3.456 1.00 0.00 C ATOM 391 C TYR A 31 3.540 5.209 -2.437 1.00 0.00 C ATOM 392 O TYR A 31 3.615 4.036 -2.779 1.00 0.00 O ATOM 393 CB TYR A 31 5.189 6.678 -3.651 1.00 0.00 C ATOM 394 CG TYR A 31 5.430 7.765 -4.679 1.00 0.00 C ATOM 395 CD1 TYR A 31 5.853 7.451 -5.950 1.00 0.00 C ATOM 396 CD2 TYR A 31 5.206 9.108 -4.380 1.00 0.00 C ATOM 397 CE1 TYR A 31 6.045 8.427 -6.897 1.00 0.00 C ATOM 398 CE2 TYR A 31 5.402 10.091 -5.321 1.00 0.00 C ATOM 399 CZ TYR A 31 5.822 9.744 -6.584 1.00 0.00 C ATOM 400 OH TYR A 31 6.003 10.718 -7.549 1.00 0.00 O ATOM 0 H TYR A 31 3.408 8.107 -2.402 1.00 0.00 H new ATOM 0 HA TYR A 31 3.308 5.969 -4.410 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.605 6.997 -2.695 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.731 5.781 -3.951 1.00 0.00 H new ATOM 0 HD1 TYR A 31 6.037 6.419 -6.208 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.872 9.382 -3.390 1.00 0.00 H new ATOM 0 HE1 TYR A 31 6.372 8.157 -7.890 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.228 11.127 -5.071 1.00 0.00 H new ATOM 0 HH TYR A 31 5.803 11.598 -7.167 1.00 0.00 H new ATOM 410 N TYR A 32 3.274 5.555 -1.204 1.00 0.00 N ATOM 411 CA TYR A 32 2.996 4.540 -0.227 1.00 0.00 C ATOM 412 C TYR A 32 1.507 4.462 0.086 1.00 0.00 C ATOM 413 O TYR A 32 0.922 5.382 0.664 1.00 0.00 O ATOM 414 CB TYR A 32 3.818 4.713 1.052 1.00 0.00 C ATOM 415 CG TYR A 32 3.675 3.528 1.987 1.00 0.00 C ATOM 416 CD1 TYR A 32 4.306 2.324 1.697 1.00 0.00 C ATOM 417 CD2 TYR A 32 2.899 3.596 3.136 1.00 0.00 C ATOM 418 CE1 TYR A 32 4.168 1.225 2.517 1.00 0.00 C ATOM 419 CE2 TYR A 32 2.763 2.497 3.964 1.00 0.00 C ATOM 420 CZ TYR A 32 3.396 1.319 3.646 1.00 0.00 C ATOM 421 OH TYR A 32 3.243 0.227 4.455 1.00 0.00 O ATOM 0 H TYR A 32 3.244 6.514 -0.859 1.00 0.00 H new ATOM 0 HA TYR A 32 3.300 3.592 -0.672 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.868 4.844 0.792 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.501 5.620 1.566 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.918 2.248 0.810 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.396 4.518 3.386 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.664 0.297 2.272 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.161 2.564 4.858 1.00 0.00 H new ATOM 0 HH TYR A 32 3.429 0.479 5.384 1.00 0.00 H new ATOM 431 N SER A 33 0.912 3.378 -0.262 1.00 0.00 N ATOM 432 CA SER A 33 -0.457 3.127 0.065 1.00 0.00 C ATOM 433 C SER A 33 -0.494 1.805 0.777 1.00 0.00 C ATOM 434 O SER A 33 0.080 0.833 0.281 1.00 0.00 O ATOM 435 CB SER A 33 -1.309 3.093 -1.195 1.00 0.00 C ATOM 436 OG SER A 33 -1.202 4.318 -1.917 1.00 0.00 O ATOM 0 H SER A 33 1.361 2.628 -0.788 1.00 0.00 H new ATOM 0 HA SER A 33 -0.862 3.917 0.698 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.994 2.264 -1.829 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.351 2.913 -0.929 1.00 0.00 H new ATOM 0 HG SER A 33 -1.199 4.131 -2.879 1.00 0.00 H new ATOM 442 N GLN A 34 -1.136 1.756 1.903 1.00 0.00 N ATOM 443 CA GLN A 34 -1.102 0.582 2.734 1.00 0.00 C ATOM 444 C GLN A 34 -2.499 0.033 2.883 1.00 0.00 C ATOM 445 O GLN A 34 -3.467 0.793 2.898 1.00 0.00 O ATOM 446 CB GLN A 34 -0.528 0.950 4.092 1.00 0.00 C ATOM 447 CG GLN A 34 -0.149 -0.228 4.953 1.00 0.00 C ATOM 448 CD GLN A 34 0.417 0.198 6.284 1.00 0.00 C ATOM 449 OE1 GLN A 34 0.038 1.221 6.835 1.00 0.00 O ATOM 450 NE2 GLN A 34 1.351 -0.556 6.789 1.00 0.00 N ATOM 0 H GLN A 34 -1.697 2.522 2.275 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.473 -0.182 2.277 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.354 1.573 3.942 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.258 1.556 4.629 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.027 -0.853 5.117 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.584 -0.839 4.427 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.642 -1.403 6.301 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.791 -0.299 7.673 1.00 0.00 H new ATOM 459 N CYS A 35 -2.616 -1.260 2.943 1.00 0.00 N ATOM 460 CA CYS A 35 -3.903 -1.857 3.070 1.00 0.00 C ATOM 461 C CYS A 35 -4.284 -1.964 4.529 1.00 0.00 C ATOM 462 O CYS A 35 -3.648 -2.699 5.309 1.00 0.00 O ATOM 463 CB CYS A 35 -3.955 -3.214 2.414 1.00 0.00 C ATOM 464 SG CYS A 35 -5.631 -3.777 2.158 1.00 0.00 S ATOM 0 H CYS A 35 -1.836 -1.916 2.906 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.620 -1.216 2.557 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.437 -3.172 1.456 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.422 -3.935 3.033 1.00 0.00 H new ATOM 469 N LEU A 36 -5.298 -1.242 4.890 1.00 0.00 N ATOM 470 CA LEU A 36 -5.776 -1.172 6.223 1.00 0.00 C ATOM 471 C LEU A 36 -7.242 -1.541 6.216 1.00 0.00 C ATOM 472 O LEU A 36 -8.067 -0.748 5.729 1.00 0.00 O ATOM 473 CB LEU A 36 -5.554 0.238 6.782 1.00 0.00 C ATOM 474 CG LEU A 36 -4.097 0.735 6.798 1.00 0.00 C ATOM 475 CD1 LEU A 36 -4.017 2.161 7.313 1.00 0.00 C ATOM 476 CD2 LEU A 36 -3.213 -0.185 7.634 1.00 0.00 C ATOM 477 OXT LEU A 36 -7.585 -2.643 6.664 1.00 0.00 O ATOM 0 H LEU A 36 -5.830 -0.667 4.237 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.235 -1.866 6.866 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.149 0.938 6.196 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.939 0.268 7.801 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.729 0.719 5.772 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.978 2.489 7.315 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -4.603 2.815 6.667 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.413 2.204 8.328 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.189 0.190 7.628 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.583 -0.213 8.659 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.234 -1.190 7.213 1.00 0.00 H new TER 489 LEU A 36 HETATM 490 C1 MAN A 101 1.444 -8.915 3.264 1.00 0.00 C HETATM 491 C2 MAN A 101 2.565 -7.875 3.215 1.00 0.00 C HETATM 492 C3 MAN A 101 3.918 -8.541 3.130 1.00 0.00 C HETATM 493 C4 MAN A 101 3.956 -9.505 1.934 1.00 0.00 C HETATM 494 C5 MAN A 101 2.810 -10.523 2.039 1.00 0.00 C HETATM 495 C6 MAN A 101 2.918 -11.470 3.224 1.00 0.00 C HETATM 496 O2 MAN A 101 2.501 -7.120 4.412 1.00 0.00 O HETATM 497 O3 MAN A 101 4.184 -9.198 4.349 1.00 0.00 O HETATM 498 O4 MAN A 101 3.781 -8.760 0.742 1.00 0.00 O HETATM 499 O5 MAN A 101 1.544 -9.821 2.145 1.00 0.00 O HETATM 500 O6 MAN A 101 1.715 -12.240 3.388 1.00 0.00 O HETATM 0 HO6 MAN A 101 0.945 -11.711 3.092 1.00 0.00 H new HETATM 0 HO4 MAN A 101 2.828 -8.727 0.514 1.00 0.00 H new HETATM 0 HO3 MAN A 101 5.060 -9.634 4.301 1.00 0.00 H new HETATM 0 HO2 MAN A 101 3.058 -7.545 5.097 1.00 0.00 H new HETATM 0 H62 MAN A 101 3.765 -12.141 3.080 1.00 0.00 H new HETATM 0 H61 MAN A 101 3.114 -10.899 4.132 1.00 0.00 H new HETATM 0 H5 MAN A 101 2.874 -11.127 1.134 1.00 0.00 H new HETATM 0 H4 MAN A 101 4.912 -10.029 1.928 1.00 0.00 H new HETATM 0 H3 MAN A 101 4.697 -7.796 2.967 1.00 0.00 H new HETATM 0 H2 MAN A 101 2.439 -7.245 2.335 1.00 0.00 H new