USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=17 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 30:sc= 0.599 USER MOD Set 1.2: A 34 GLN :FLIP amide:sc= 0.912 F(o=-0.22!,f=1.5) USER MOD Set 2.1: A 24 THR OG1 : rot 8:sc= 1.8 USER MOD Set 2.2: A 26 GLN : amide:sc= -0.457 K(o=1.3,f=-0.95) USER MOD Single : A 1 THR N :NH3+ -141:sc= 0.28 (180deg=0.0211) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.128 USER MOD Single : A 4 HIS : no HD1:sc= -0.865 X(o=-0.86,f=-0.76) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.264 K(o=0.26,f=-0.73) USER MOD Single : A 13 TYR OH : rot 149:sc= 0.176 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0781 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -3:sc= 0.0533 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 158:sc= 1.03 USER MOD Single : A 101 MAN O2 : rot 153:sc= 0.0599 USER MOD Single : A 101 MAN O3 : rot 149:sc= 0.106 USER MOD Single : A 101 MAN O4 : rot -149:sc= 0.887 USER MOD Single : A 101 MAN O6 : rot -70:sc= 0.755 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.085 -11.280 -3.470 1.00 0.00 N ATOM 2 CA THR A 1 -3.764 -10.194 -2.821 1.00 0.00 C ATOM 3 C THR A 1 -2.806 -9.412 -1.940 1.00 0.00 C ATOM 4 O THR A 1 -1.711 -9.887 -1.615 1.00 0.00 O ATOM 5 CB THR A 1 -4.904 -10.750 -1.966 1.00 0.00 C ATOM 6 OG1 THR A 1 -4.442 -11.932 -1.296 1.00 0.00 O ATOM 7 CG2 THR A 1 -6.118 -11.075 -2.813 1.00 0.00 C ATOM 0 H1 THR A 1 -3.435 -11.375 -4.445 1.00 0.00 H new ATOM 0 H2 THR A 1 -2.063 -11.090 -3.486 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.265 -12.162 -2.950 1.00 0.00 H new ATOM 0 HA THR A 1 -4.162 -9.523 -3.583 1.00 0.00 H new ATOM 0 HB THR A 1 -5.202 -9.995 -1.238 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.164 -12.298 -0.743 1.00 0.00 H new ATOM 0 HG21 THR A 1 -6.911 -11.468 -2.177 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.467 -10.170 -3.311 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.850 -11.821 -3.562 1.00 0.00 H new ATOM 17 N ALA A 2 -3.202 -8.214 -1.598 1.00 0.00 N ATOM 18 CA ALA A 2 -2.470 -7.374 -0.709 1.00 0.00 C ATOM 19 C ALA A 2 -3.005 -7.617 0.674 1.00 0.00 C ATOM 20 O ALA A 2 -4.222 -7.643 0.881 1.00 0.00 O ATOM 21 CB ALA A 2 -2.631 -5.918 -1.105 1.00 0.00 C ATOM 0 H ALA A 2 -4.064 -7.792 -1.943 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.405 -7.602 -0.748 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.066 -5.289 -0.417 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.257 -5.773 -2.119 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.685 -5.644 -1.064 1.00 0.00 H new ATOM 27 N SER A 3 -2.126 -7.826 1.592 1.00 0.00 N ATOM 28 CA SER A 3 -2.500 -8.159 2.930 1.00 0.00 C ATOM 29 C SER A 3 -2.578 -6.928 3.817 1.00 0.00 C ATOM 30 O SER A 3 -2.104 -5.830 3.450 1.00 0.00 O ATOM 31 CB SER A 3 -1.529 -9.198 3.482 1.00 0.00 C ATOM 32 OG SER A 3 -0.147 -8.761 3.314 1.00 0.00 O ATOM 0 H SER A 3 -1.119 -7.771 1.438 1.00 0.00 H new ATOM 0 HA SER A 3 -3.502 -8.588 2.919 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.735 -9.368 4.539 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.679 -10.149 2.971 1.00 0.00 H new ATOM 37 N HIS A 4 -3.182 -7.111 4.963 1.00 0.00 N ATOM 38 CA HIS A 4 -3.364 -6.076 5.944 1.00 0.00 C ATOM 39 C HIS A 4 -1.987 -5.585 6.417 1.00 0.00 C ATOM 40 O HIS A 4 -1.158 -6.381 6.840 1.00 0.00 O ATOM 41 CB HIS A 4 -4.168 -6.659 7.110 1.00 0.00 C ATOM 42 CG HIS A 4 -4.780 -5.665 8.041 1.00 0.00 C ATOM 43 ND1 HIS A 4 -5.363 -6.021 9.225 1.00 0.00 N ATOM 44 CD2 HIS A 4 -4.962 -4.339 7.925 1.00 0.00 C ATOM 45 CE1 HIS A 4 -5.882 -4.964 9.799 1.00 0.00 C ATOM 46 NE2 HIS A 4 -5.653 -3.922 9.028 1.00 0.00 N ATOM 0 H HIS A 4 -3.571 -8.010 5.246 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.905 -5.228 5.524 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -4.963 -7.283 6.702 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.514 -7.313 7.686 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.624 -3.717 7.110 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.407 -4.950 10.742 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.943 -2.963 9.221 1.00 0.00 H new ATOM 55 N TYR A 5 -1.766 -4.280 6.287 1.00 0.00 N ATOM 56 CA TYR A 5 -0.509 -3.587 6.642 1.00 0.00 C ATOM 57 C TYR A 5 0.566 -3.727 5.573 1.00 0.00 C ATOM 58 O TYR A 5 1.694 -3.266 5.741 1.00 0.00 O ATOM 59 CB TYR A 5 0.024 -3.923 8.046 1.00 0.00 C ATOM 60 CG TYR A 5 -0.870 -3.452 9.158 1.00 0.00 C ATOM 61 CD1 TYR A 5 -0.796 -2.149 9.617 1.00 0.00 C ATOM 62 CD2 TYR A 5 -1.795 -4.305 9.747 1.00 0.00 C ATOM 63 CE1 TYR A 5 -1.613 -1.703 10.626 1.00 0.00 C ATOM 64 CE2 TYR A 5 -2.616 -3.865 10.762 1.00 0.00 C ATOM 65 CZ TYR A 5 -2.521 -2.564 11.195 1.00 0.00 C ATOM 66 OH TYR A 5 -3.352 -2.115 12.195 1.00 0.00 O ATOM 0 H TYR A 5 -2.475 -3.645 5.920 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.783 -2.533 6.682 1.00 0.00 H new ATOM 0 HB2 TYR A 5 0.153 -5.002 8.128 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.009 -3.474 8.168 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.082 -1.470 9.173 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.871 -5.326 9.405 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -1.543 -0.682 10.971 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.329 -4.538 11.214 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.935 -2.846 12.489 1.00 0.00 H new ATOM 76 N GLY A 6 0.198 -4.312 4.462 1.00 0.00 N ATOM 77 CA GLY A 6 1.099 -4.394 3.348 1.00 0.00 C ATOM 78 C GLY A 6 0.791 -3.299 2.360 1.00 0.00 C ATOM 79 O GLY A 6 -0.322 -2.727 2.393 1.00 0.00 O ATOM 0 H GLY A 6 -0.717 -4.736 4.308 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.129 -4.305 3.694 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.008 -5.367 2.866 1.00 0.00 H new ATOM 83 N GLN A 7 1.752 -2.965 1.517 1.00 0.00 N ATOM 84 CA GLN A 7 1.556 -1.962 0.492 1.00 0.00 C ATOM 85 C GLN A 7 0.614 -2.536 -0.567 1.00 0.00 C ATOM 86 O GLN A 7 0.810 -3.645 -1.043 1.00 0.00 O ATOM 87 CB GLN A 7 2.909 -1.522 -0.101 1.00 0.00 C ATOM 88 CG GLN A 7 2.848 -0.394 -1.137 1.00 0.00 C ATOM 89 CD GLN A 7 4.237 0.015 -1.617 1.00 0.00 C ATOM 90 OE1 GLN A 7 5.161 -0.798 -1.638 1.00 0.00 O ATOM 91 NE2 GLN A 7 4.397 1.249 -2.021 1.00 0.00 N ATOM 0 H GLN A 7 2.684 -3.380 1.525 1.00 0.00 H new ATOM 0 HA GLN A 7 1.101 -1.066 0.914 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.556 -1.204 0.716 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.381 -2.389 -0.563 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.250 -0.716 -1.989 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.345 0.470 -0.703 1.00 0.00 H new ATOM 0 HE21 GLN A 7 3.613 1.901 -1.992 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.306 1.559 -2.365 1.00 0.00 H new ATOM 100 N CYS A 8 -0.413 -1.798 -0.891 1.00 0.00 N ATOM 101 CA CYS A 8 -1.461 -2.301 -1.762 1.00 0.00 C ATOM 102 C CYS A 8 -1.644 -1.485 -3.041 1.00 0.00 C ATOM 103 O CYS A 8 -2.606 -1.703 -3.781 1.00 0.00 O ATOM 104 CB CYS A 8 -2.752 -2.291 -0.982 1.00 0.00 C ATOM 105 SG CYS A 8 -3.120 -0.655 -0.266 1.00 0.00 S ATOM 0 H CYS A 8 -0.554 -0.841 -0.567 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.174 -3.304 -2.078 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.571 -2.591 -1.636 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.696 -3.030 -0.183 1.00 0.00 H new ATOM 110 N GLY A 9 -0.774 -0.546 -3.317 1.00 0.00 N ATOM 111 CA GLY A 9 -0.966 0.195 -4.540 1.00 0.00 C ATOM 112 C GLY A 9 -0.403 1.567 -4.523 1.00 0.00 C ATOM 113 O GLY A 9 -1.128 2.544 -4.373 1.00 0.00 O ATOM 0 H GLY A 9 0.032 -0.285 -2.749 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.512 -0.360 -5.361 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.034 0.257 -4.749 1.00 0.00 H new ATOM 117 N GLY A 10 0.875 1.653 -4.651 1.00 0.00 N ATOM 118 CA GLY A 10 1.502 2.924 -4.724 1.00 0.00 C ATOM 119 C GLY A 10 1.926 3.198 -6.126 1.00 0.00 C ATOM 120 O GLY A 10 1.923 2.274 -6.963 1.00 0.00 O ATOM 0 H GLY A 10 1.508 0.855 -4.707 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.815 3.699 -4.384 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.367 2.952 -4.061 1.00 0.00 H new ATOM 124 N ILE A 11 2.271 4.423 -6.409 1.00 0.00 N ATOM 125 CA ILE A 11 2.749 4.794 -7.723 1.00 0.00 C ATOM 126 C ILE A 11 4.079 4.092 -8.011 1.00 0.00 C ATOM 127 O ILE A 11 5.055 4.257 -7.270 1.00 0.00 O ATOM 128 CB ILE A 11 2.915 6.326 -7.846 1.00 0.00 C ATOM 129 CG1 ILE A 11 1.559 7.011 -7.634 1.00 0.00 C ATOM 130 CG2 ILE A 11 3.507 6.696 -9.211 1.00 0.00 C ATOM 131 CD1 ILE A 11 1.613 8.521 -7.669 1.00 0.00 C ATOM 0 H ILE A 11 2.231 5.194 -5.742 1.00 0.00 H new ATOM 0 HA ILE A 11 2.009 4.477 -8.458 1.00 0.00 H new ATOM 0 HB ILE A 11 3.606 6.672 -7.078 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.867 6.666 -8.402 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.152 6.696 -6.673 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.616 7.778 -9.279 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.483 6.225 -9.324 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.843 6.348 -10.002 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.613 8.925 -7.511 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.277 8.880 -6.883 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.988 8.849 -8.639 1.00 0.00 H new ATOM 143 N GLY A 12 4.084 3.274 -9.040 1.00 0.00 N ATOM 144 CA GLY A 12 5.273 2.542 -9.418 1.00 0.00 C ATOM 145 C GLY A 12 5.309 1.147 -8.816 1.00 0.00 C ATOM 146 O GLY A 12 6.091 0.293 -9.249 1.00 0.00 O ATOM 0 H GLY A 12 3.273 3.098 -9.633 1.00 0.00 H new ATOM 0 HA2 GLY A 12 5.321 2.468 -10.504 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.155 3.096 -9.097 1.00 0.00 H new ATOM 150 N TYR A 13 4.450 0.911 -7.847 1.00 0.00 N ATOM 151 CA TYR A 13 4.399 -0.356 -7.156 1.00 0.00 C ATOM 152 C TYR A 13 3.649 -1.385 -7.984 1.00 0.00 C ATOM 153 O TYR A 13 2.435 -1.310 -8.144 1.00 0.00 O ATOM 154 CB TYR A 13 3.772 -0.177 -5.768 1.00 0.00 C ATOM 155 CG TYR A 13 3.621 -1.442 -4.954 1.00 0.00 C ATOM 156 CD1 TYR A 13 4.721 -2.212 -4.620 1.00 0.00 C ATOM 157 CD2 TYR A 13 2.382 -1.836 -4.485 1.00 0.00 C ATOM 158 CE1 TYR A 13 4.594 -3.337 -3.841 1.00 0.00 C ATOM 159 CE2 TYR A 13 2.246 -2.962 -3.713 1.00 0.00 C ATOM 160 CZ TYR A 13 3.355 -3.711 -3.392 1.00 0.00 C ATOM 161 OH TYR A 13 3.224 -4.820 -2.590 1.00 0.00 O ATOM 0 H TYR A 13 3.768 1.594 -7.517 1.00 0.00 H new ATOM 0 HA TYR A 13 5.415 -0.727 -7.017 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.381 0.528 -5.202 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.788 0.276 -5.889 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.698 -1.923 -4.978 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.509 -1.249 -4.730 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.465 -3.922 -3.585 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.271 -3.260 -3.358 1.00 0.00 H new ATOM 0 HH TYR A 13 2.469 -4.694 -1.978 1.00 0.00 H new ATOM 171 N SER A 14 4.381 -2.321 -8.511 1.00 0.00 N ATOM 172 CA SER A 14 3.849 -3.366 -9.353 1.00 0.00 C ATOM 173 C SER A 14 3.471 -4.620 -8.553 1.00 0.00 C ATOM 174 O SER A 14 3.114 -5.654 -9.126 1.00 0.00 O ATOM 175 CB SER A 14 4.883 -3.675 -10.427 1.00 0.00 C ATOM 176 OG SER A 14 6.200 -3.697 -9.867 1.00 0.00 O ATOM 0 H SER A 14 5.389 -2.386 -8.368 1.00 0.00 H new ATOM 0 HA SER A 14 2.923 -3.024 -9.814 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.661 -4.638 -10.886 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.830 -2.925 -11.217 1.00 0.00 H new ATOM 0 HG SER A 14 6.851 -3.899 -10.571 1.00 0.00 H new ATOM 182 N GLY A 15 3.544 -4.521 -7.243 1.00 0.00 N ATOM 183 CA GLY A 15 3.213 -5.645 -6.389 1.00 0.00 C ATOM 184 C GLY A 15 1.712 -5.823 -6.210 1.00 0.00 C ATOM 185 O GLY A 15 0.925 -5.148 -6.890 1.00 0.00 O ATOM 0 H GLY A 15 3.829 -3.677 -6.746 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.635 -6.556 -6.814 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.677 -5.504 -5.413 1.00 0.00 H new ATOM 189 N PRO A 16 1.300 -6.725 -5.291 1.00 0.00 N ATOM 190 CA PRO A 16 -0.116 -7.007 -4.968 1.00 0.00 C ATOM 191 C PRO A 16 -0.918 -5.730 -4.710 1.00 0.00 C ATOM 192 O PRO A 16 -0.491 -4.863 -3.939 1.00 0.00 O ATOM 193 CB PRO A 16 -0.012 -7.836 -3.671 1.00 0.00 C ATOM 194 CG PRO A 16 1.407 -7.681 -3.233 1.00 0.00 C ATOM 195 CD PRO A 16 2.183 -7.563 -4.485 1.00 0.00 C ATOM 0 HA PRO A 16 -0.633 -7.511 -5.785 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.703 -7.470 -2.911 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.259 -8.883 -3.849 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.532 -6.798 -2.606 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.734 -8.538 -2.645 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.156 -7.099 -4.323 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.366 -8.533 -4.948 1.00 0.00 H new ATOM 203 N THR A 17 -2.065 -5.622 -5.335 1.00 0.00 N ATOM 204 CA THR A 17 -2.849 -4.414 -5.243 1.00 0.00 C ATOM 205 C THR A 17 -4.300 -4.639 -4.770 1.00 0.00 C ATOM 206 O THR A 17 -4.949 -3.715 -4.271 1.00 0.00 O ATOM 207 CB THR A 17 -2.814 -3.661 -6.584 1.00 0.00 C ATOM 208 OG1 THR A 17 -2.944 -4.607 -7.673 1.00 0.00 O ATOM 209 CG2 THR A 17 -1.517 -2.878 -6.737 1.00 0.00 C ATOM 0 H THR A 17 -2.476 -6.355 -5.913 1.00 0.00 H new ATOM 0 HA THR A 17 -2.387 -3.805 -4.467 1.00 0.00 H new ATOM 0 HB THR A 17 -3.644 -2.955 -6.606 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.923 -4.127 -8.527 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.518 -2.355 -7.693 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.432 -2.153 -5.927 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.671 -3.564 -6.700 1.00 0.00 H new ATOM 217 N VAL A 18 -4.812 -5.837 -4.931 1.00 0.00 N ATOM 218 CA VAL A 18 -6.176 -6.136 -4.510 1.00 0.00 C ATOM 219 C VAL A 18 -6.148 -6.644 -3.079 1.00 0.00 C ATOM 220 O VAL A 18 -5.511 -7.650 -2.801 1.00 0.00 O ATOM 221 CB VAL A 18 -6.838 -7.207 -5.424 1.00 0.00 C ATOM 222 CG1 VAL A 18 -8.284 -7.470 -5.008 1.00 0.00 C ATOM 223 CG2 VAL A 18 -6.775 -6.782 -6.885 1.00 0.00 C ATOM 0 H VAL A 18 -4.313 -6.623 -5.348 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.766 -5.222 -4.584 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.278 -8.135 -5.308 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.720 -8.223 -5.665 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.307 -7.829 -3.979 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.858 -6.546 -5.083 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.243 -7.545 -7.506 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.302 -5.837 -7.012 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.734 -6.660 -7.184 1.00 0.00 H new ATOM 233 N CYS A 19 -6.813 -5.952 -2.183 1.00 0.00 N ATOM 234 CA CYS A 19 -6.833 -6.330 -0.779 1.00 0.00 C ATOM 235 C CYS A 19 -7.748 -7.506 -0.509 1.00 0.00 C ATOM 236 O CYS A 19 -8.583 -7.889 -1.356 1.00 0.00 O ATOM 237 CB CYS A 19 -7.250 -5.164 0.109 1.00 0.00 C ATOM 238 SG CYS A 19 -6.028 -3.854 0.273 1.00 0.00 S ATOM 0 H CYS A 19 -7.354 -5.115 -2.400 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.812 -6.624 -0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.169 -4.734 -0.290 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.483 -5.549 1.102 1.00 0.00 H new ATOM 243 N ALA A 20 -7.593 -8.070 0.663 1.00 0.00 N ATOM 244 CA ALA A 20 -8.404 -9.161 1.115 1.00 0.00 C ATOM 245 C ALA A 20 -9.737 -8.614 1.619 1.00 0.00 C ATOM 246 O ALA A 20 -9.885 -7.383 1.814 1.00 0.00 O ATOM 247 CB ALA A 20 -7.675 -9.907 2.222 1.00 0.00 C ATOM 0 H ALA A 20 -6.887 -7.775 1.337 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.594 -9.855 0.296 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.290 -10.738 2.567 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.729 -10.291 1.840 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.483 -9.228 3.053 1.00 0.00 H new ATOM 253 N SER A 21 -10.681 -9.482 1.837 1.00 0.00 N ATOM 254 CA SER A 21 -11.983 -9.076 2.285 1.00 0.00 C ATOM 255 C SER A 21 -11.915 -8.579 3.729 1.00 0.00 C ATOM 256 O SER A 21 -11.471 -9.295 4.624 1.00 0.00 O ATOM 257 CB SER A 21 -12.961 -10.230 2.107 1.00 0.00 C ATOM 258 OG SER A 21 -12.961 -10.646 0.732 1.00 0.00 O ATOM 0 H SER A 21 -10.572 -10.488 1.710 1.00 0.00 H new ATOM 0 HA SER A 21 -12.344 -8.242 1.684 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.679 -11.063 2.751 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.963 -9.922 2.405 1.00 0.00 H new ATOM 0 HG SER A 21 -13.588 -11.390 0.615 1.00 0.00 H new ATOM 264 N GLY A 22 -12.287 -7.335 3.920 1.00 0.00 N ATOM 265 CA GLY A 22 -12.227 -6.729 5.224 1.00 0.00 C ATOM 266 C GLY A 22 -11.150 -5.674 5.287 1.00 0.00 C ATOM 267 O GLY A 22 -11.141 -4.829 6.175 1.00 0.00 O ATOM 0 H GLY A 22 -12.636 -6.722 3.183 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.192 -6.282 5.465 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.034 -7.495 5.975 1.00 0.00 H new ATOM 271 N THR A 23 -10.249 -5.703 4.335 1.00 0.00 N ATOM 272 CA THR A 23 -9.172 -4.741 4.300 1.00 0.00 C ATOM 273 C THR A 23 -9.352 -3.745 3.151 1.00 0.00 C ATOM 274 O THR A 23 -9.901 -4.093 2.082 1.00 0.00 O ATOM 275 CB THR A 23 -7.792 -5.436 4.243 1.00 0.00 C ATOM 276 OG1 THR A 23 -7.757 -6.418 3.196 1.00 0.00 O ATOM 277 CG2 THR A 23 -7.475 -6.102 5.558 1.00 0.00 C ATOM 0 H THR A 23 -10.239 -6.382 3.574 1.00 0.00 H new ATOM 0 HA THR A 23 -9.208 -4.174 5.230 1.00 0.00 H new ATOM 0 HB THR A 23 -7.045 -4.669 4.039 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.636 -6.468 2.765 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.500 -6.585 5.496 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.459 -5.354 6.350 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.236 -6.850 5.780 1.00 0.00 H new ATOM 285 N THR A 24 -8.932 -2.527 3.361 1.00 0.00 N ATOM 286 CA THR A 24 -9.091 -1.486 2.383 1.00 0.00 C ATOM 287 C THR A 24 -7.760 -0.849 2.056 1.00 0.00 C ATOM 288 O THR A 24 -6.984 -0.534 2.952 1.00 0.00 O ATOM 289 CB THR A 24 -10.093 -0.404 2.870 1.00 0.00 C ATOM 290 OG1 THR A 24 -9.777 0.011 4.232 1.00 0.00 O ATOM 291 CG2 THR A 24 -11.528 -0.916 2.803 1.00 0.00 C ATOM 0 H THR A 24 -8.468 -2.228 4.219 1.00 0.00 H new ATOM 0 HA THR A 24 -9.493 -1.944 1.479 1.00 0.00 H new ATOM 0 HB THR A 24 -10.002 0.456 2.207 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.925 -0.388 4.506 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.208 -0.138 3.150 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.773 -1.180 1.774 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.630 -1.797 3.437 1.00 0.00 H new ATOM 299 N CYS A 25 -7.493 -0.669 0.794 1.00 0.00 N ATOM 300 CA CYS A 25 -6.255 -0.080 0.377 1.00 0.00 C ATOM 301 C CYS A 25 -6.323 1.402 0.622 1.00 0.00 C ATOM 302 O CYS A 25 -7.119 2.109 -0.003 1.00 0.00 O ATOM 303 CB CYS A 25 -5.985 -0.349 -1.095 1.00 0.00 C ATOM 304 SG CYS A 25 -4.344 0.208 -1.624 1.00 0.00 S ATOM 0 H CYS A 25 -8.121 -0.924 0.032 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.440 -0.523 0.950 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.080 -1.418 -1.287 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.744 0.152 -1.696 1.00 0.00 H new ATOM 309 N GLN A 26 -5.548 1.879 1.545 1.00 0.00 N ATOM 310 CA GLN A 26 -5.576 3.245 1.877 1.00 0.00 C ATOM 311 C GLN A 26 -4.277 3.913 1.510 1.00 0.00 C ATOM 312 O GLN A 26 -3.199 3.521 1.978 1.00 0.00 O ATOM 313 CB GLN A 26 -5.910 3.417 3.345 1.00 0.00 C ATOM 314 CG GLN A 26 -7.300 2.900 3.704 1.00 0.00 C ATOM 315 CD GLN A 26 -7.644 3.066 5.161 1.00 0.00 C ATOM 316 OE1 GLN A 26 -7.185 3.991 5.822 1.00 0.00 O ATOM 317 NE2 GLN A 26 -8.464 2.181 5.676 1.00 0.00 N ATOM 0 H GLN A 26 -4.883 1.322 2.082 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.359 3.735 1.299 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.167 2.892 3.945 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.842 4.473 3.606 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.041 3.425 3.102 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.366 1.844 3.441 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.827 1.424 5.097 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.739 2.250 6.656 1.00 0.00 H new ATOM 326 N VAL A 27 -4.379 4.879 0.635 1.00 0.00 N ATOM 327 CA VAL A 27 -3.251 5.655 0.198 1.00 0.00 C ATOM 328 C VAL A 27 -2.804 6.555 1.338 1.00 0.00 C ATOM 329 O VAL A 27 -3.519 7.506 1.730 1.00 0.00 O ATOM 330 CB VAL A 27 -3.604 6.513 -1.055 1.00 0.00 C ATOM 331 CG1 VAL A 27 -2.427 7.353 -1.510 1.00 0.00 C ATOM 332 CG2 VAL A 27 -4.070 5.624 -2.191 1.00 0.00 C ATOM 0 H VAL A 27 -5.261 5.152 0.201 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.445 4.978 -0.084 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.410 7.189 -0.770 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.713 7.936 -2.385 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.129 8.027 -0.707 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.592 6.701 -1.766 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.312 6.239 -3.058 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.277 4.923 -2.453 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.956 5.070 -1.880 1.00 0.00 H new ATOM 342 N LEU A 28 -1.681 6.230 1.906 1.00 0.00 N ATOM 343 CA LEU A 28 -1.141 6.987 3.001 1.00 0.00 C ATOM 344 C LEU A 28 -0.344 8.132 2.434 1.00 0.00 C ATOM 345 O LEU A 28 -0.502 9.279 2.830 1.00 0.00 O ATOM 346 CB LEU A 28 -0.247 6.096 3.881 1.00 0.00 C ATOM 347 CG LEU A 28 -0.897 4.831 4.471 1.00 0.00 C ATOM 348 CD1 LEU A 28 0.072 4.102 5.362 1.00 0.00 C ATOM 349 CD2 LEU A 28 -2.145 5.156 5.249 1.00 0.00 C ATOM 0 H LEU A 28 -1.111 5.432 1.625 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.950 7.368 3.625 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.616 5.791 3.290 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.130 6.701 4.706 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.172 4.192 3.632 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.407 3.211 5.769 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.949 3.811 4.784 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.377 4.755 6.180 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.574 4.237 5.649 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.897 5.828 6.070 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.869 5.638 4.591 1.00 0.00 H new ATOM 361 N ASN A 29 0.466 7.801 1.465 1.00 0.00 N ATOM 362 CA ASN A 29 1.327 8.729 0.768 1.00 0.00 C ATOM 363 C ASN A 29 1.140 8.417 -0.695 1.00 0.00 C ATOM 364 O ASN A 29 0.617 7.359 -0.993 1.00 0.00 O ATOM 365 CB ASN A 29 2.798 8.488 1.164 1.00 0.00 C ATOM 366 CG ASN A 29 3.070 8.696 2.637 1.00 0.00 C ATOM 367 OD1 ASN A 29 2.452 9.525 3.285 1.00 0.00 O ATOM 368 ND2 ASN A 29 3.986 7.937 3.172 1.00 0.00 N ATOM 0 H ASN A 29 0.550 6.843 1.124 1.00 0.00 H new ATOM 0 HA ASN A 29 1.086 9.765 1.006 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.077 7.470 0.892 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.435 9.158 0.587 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.206 8.026 4.164 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.482 7.255 2.598 1.00 0.00 H new ATOM 375 N PRO A 30 1.589 9.262 -1.647 1.00 0.00 N ATOM 376 CA PRO A 30 1.336 9.002 -3.059 1.00 0.00 C ATOM 377 C PRO A 30 1.986 7.706 -3.536 1.00 0.00 C ATOM 378 O PRO A 30 1.466 7.020 -4.409 1.00 0.00 O ATOM 379 CB PRO A 30 1.909 10.198 -3.808 1.00 0.00 C ATOM 380 CG PRO A 30 2.510 11.116 -2.791 1.00 0.00 C ATOM 381 CD PRO A 30 2.358 10.497 -1.429 1.00 0.00 C ATOM 0 HA PRO A 30 0.268 8.877 -3.239 1.00 0.00 H new ATOM 0 HB2 PRO A 30 2.662 9.876 -4.527 1.00 0.00 H new ATOM 0 HB3 PRO A 30 1.128 10.708 -4.372 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.564 11.287 -3.012 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.017 12.087 -2.821 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.330 10.282 -0.984 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.837 11.169 -0.747 1.00 0.00 H new ATOM 389 N TYR A 31 3.106 7.357 -2.942 1.00 0.00 N ATOM 390 CA TYR A 31 3.770 6.139 -3.329 1.00 0.00 C ATOM 391 C TYR A 31 3.461 5.016 -2.340 1.00 0.00 C ATOM 392 O TYR A 31 3.499 3.843 -2.691 1.00 0.00 O ATOM 393 CB TYR A 31 5.284 6.345 -3.364 1.00 0.00 C ATOM 394 CG TYR A 31 5.765 7.389 -4.342 1.00 0.00 C ATOM 395 CD1 TYR A 31 5.895 8.714 -3.962 1.00 0.00 C ATOM 396 CD2 TYR A 31 6.107 7.041 -5.639 1.00 0.00 C ATOM 397 CE1 TYR A 31 6.353 9.664 -4.841 1.00 0.00 C ATOM 398 CE2 TYR A 31 6.564 7.987 -6.530 1.00 0.00 C ATOM 399 CZ TYR A 31 6.686 9.297 -6.126 1.00 0.00 C ATOM 400 OH TYR A 31 7.164 10.253 -7.009 1.00 0.00 O ATOM 0 H TYR A 31 3.566 7.889 -2.204 1.00 0.00 H new ATOM 0 HA TYR A 31 3.407 5.867 -4.320 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.621 6.623 -2.365 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.759 5.395 -3.608 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.631 9.005 -2.956 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.014 6.013 -5.956 1.00 0.00 H new ATOM 0 HE1 TYR A 31 6.452 10.693 -4.527 1.00 0.00 H new ATOM 0 HE2 TYR A 31 6.825 7.703 -7.539 1.00 0.00 H new ATOM 0 HH TYR A 31 7.354 9.833 -7.874 1.00 0.00 H new ATOM 410 N TYR A 32 3.155 5.361 -1.113 1.00 0.00 N ATOM 411 CA TYR A 32 2.885 4.341 -0.139 1.00 0.00 C ATOM 412 C TYR A 32 1.400 4.222 0.157 1.00 0.00 C ATOM 413 O TYR A 32 0.798 5.120 0.747 1.00 0.00 O ATOM 414 CB TYR A 32 3.705 4.554 1.132 1.00 0.00 C ATOM 415 CG TYR A 32 3.652 3.389 2.102 1.00 0.00 C ATOM 416 CD1 TYR A 32 4.308 2.198 1.817 1.00 0.00 C ATOM 417 CD2 TYR A 32 2.963 3.483 3.298 1.00 0.00 C ATOM 418 CE1 TYR A 32 4.273 1.135 2.694 1.00 0.00 C ATOM 419 CE2 TYR A 32 2.920 2.423 4.186 1.00 0.00 C ATOM 420 CZ TYR A 32 3.577 1.248 3.875 1.00 0.00 C ATOM 421 OH TYR A 32 3.553 0.185 4.758 1.00 0.00 O ATOM 0 H TYR A 32 3.088 6.320 -0.773 1.00 0.00 H new ATOM 0 HA TYR A 32 3.197 3.389 -0.569 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.743 4.737 0.856 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.347 5.451 1.637 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.856 2.103 0.891 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.449 4.401 3.543 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.790 0.217 2.455 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.377 2.513 5.115 1.00 0.00 H new ATOM 0 HH TYR A 32 4.383 -0.329 4.674 1.00 0.00 H new ATOM 431 N SER A 33 0.839 3.121 -0.196 1.00 0.00 N ATOM 432 CA SER A 33 -0.532 2.840 0.094 1.00 0.00 C ATOM 433 C SER A 33 -0.543 1.573 0.886 1.00 0.00 C ATOM 434 O SER A 33 0.090 0.604 0.478 1.00 0.00 O ATOM 435 CB SER A 33 -1.312 2.678 -1.208 1.00 0.00 C ATOM 436 OG SER A 33 -1.152 3.829 -2.013 1.00 0.00 O ATOM 0 H SER A 33 1.320 2.377 -0.701 1.00 0.00 H new ATOM 0 HA SER A 33 -1.002 3.648 0.655 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.961 1.797 -1.745 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.368 2.519 -0.992 1.00 0.00 H new ATOM 0 HG SER A 33 -1.339 3.603 -2.948 1.00 0.00 H new ATOM 442 N GLN A 34 -1.204 1.566 2.001 1.00 0.00 N ATOM 443 CA GLN A 34 -1.180 0.420 2.861 1.00 0.00 C ATOM 444 C GLN A 34 -2.583 -0.073 3.072 1.00 0.00 C ATOM 445 O GLN A 34 -3.512 0.724 3.214 1.00 0.00 O ATOM 446 CB GLN A 34 -0.520 0.773 4.187 1.00 0.00 C ATOM 447 CG GLN A 34 -0.333 -0.405 5.112 1.00 0.00 C ATOM 448 CD GLN A 34 0.366 -0.038 6.392 1.00 0.00 C ATOM 449 OE1 GLN A 34 -0.378 0.272 7.391 1.00 0.00 O flip ATOM 450 NE2 GLN A 34 1.580 -0.072 6.475 1.00 0.00 N flip ATOM 0 H GLN A 34 -1.770 2.344 2.340 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.596 -0.374 2.397 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.452 1.224 3.989 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.124 1.527 4.692 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.307 -0.835 5.346 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.241 -1.176 4.599 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.140 -0.323 5.660 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.037 0.150 7.359 1.00 0.00 H new ATOM 459 N CYS A 35 -2.751 -1.359 3.054 1.00 0.00 N ATOM 460 CA CYS A 35 -4.051 -1.913 3.212 1.00 0.00 C ATOM 461 C CYS A 35 -4.411 -1.977 4.686 1.00 0.00 C ATOM 462 O CYS A 35 -3.729 -2.629 5.488 1.00 0.00 O ATOM 463 CB CYS A 35 -4.151 -3.271 2.552 1.00 0.00 C ATOM 464 SG CYS A 35 -5.840 -3.790 2.284 1.00 0.00 S ATOM 0 H CYS A 35 -2.002 -2.041 2.931 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.771 -1.265 2.713 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.628 -3.244 1.596 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.643 -4.009 3.172 1.00 0.00 H new ATOM 469 N LEU A 36 -5.441 -1.290 5.032 1.00 0.00 N ATOM 470 CA LEU A 36 -5.893 -1.165 6.373 1.00 0.00 C ATOM 471 C LEU A 36 -7.270 -1.752 6.491 1.00 0.00 C ATOM 472 O LEU A 36 -8.126 -1.431 5.659 1.00 0.00 O ATOM 473 CB LEU A 36 -5.868 0.299 6.802 1.00 0.00 C ATOM 474 CG LEU A 36 -4.473 0.927 6.922 1.00 0.00 C ATOM 475 CD1 LEU A 36 -4.573 2.410 7.195 1.00 0.00 C ATOM 476 CD2 LEU A 36 -3.695 0.251 8.032 1.00 0.00 C ATOM 477 OXT LEU A 36 -7.507 -2.536 7.419 1.00 0.00 O ATOM 0 H LEU A 36 -6.015 -0.779 4.362 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.228 -1.714 7.040 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.449 0.880 6.085 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.371 0.386 7.765 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.950 0.785 5.976 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.572 2.833 7.276 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.107 2.895 6.378 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.112 2.573 8.128 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.706 0.703 8.110 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.226 0.374 8.976 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.592 -0.811 7.810 1.00 0.00 H new TER 489 LEU A 36 HETATM 490 C1 MAN A 101 0.760 -9.772 3.656 1.00 0.00 C HETATM 491 C2 MAN A 101 2.209 -9.225 3.594 1.00 0.00 C HETATM 492 C3 MAN A 101 2.556 -8.876 2.151 1.00 0.00 C HETATM 493 C4 MAN A 101 2.370 -10.102 1.278 1.00 0.00 C HETATM 494 C5 MAN A 101 0.929 -10.619 1.388 1.00 0.00 C HETATM 495 C6 MAN A 101 0.683 -11.903 0.599 1.00 0.00 C HETATM 496 O2 MAN A 101 3.129 -10.214 4.050 1.00 0.00 O HETATM 497 O3 MAN A 101 3.915 -8.496 2.068 1.00 0.00 O HETATM 498 O4 MAN A 101 2.698 -9.754 -0.058 1.00 0.00 O HETATM 499 O5 MAN A 101 0.637 -10.906 2.776 1.00 0.00 O HETATM 500 O6 MAN A 101 0.900 -11.690 -0.793 1.00 0.00 O HETATM 0 HO6 MAN A 101 0.184 -11.125 -1.153 1.00 0.00 H new HETATM 0 HO4 MAN A 101 2.160 -10.290 -0.677 1.00 0.00 H new HETATM 0 HO3 MAN A 101 4.269 -8.739 1.187 1.00 0.00 H new HETATM 0 HO2 MAN A 101 4.004 -10.063 3.635 1.00 0.00 H new HETATM 0 H62 MAN A 101 1.346 -12.689 0.959 1.00 0.00 H new HETATM 0 H61 MAN A 101 -0.338 -12.247 0.764 1.00 0.00 H new HETATM 0 H5 MAN A 101 0.289 -9.839 0.976 1.00 0.00 H new HETATM 0 H4 MAN A 101 3.027 -10.907 1.608 1.00 0.00 H new HETATM 0 H3 MAN A 101 1.909 -8.063 1.821 1.00 0.00 H new HETATM 0 H2 MAN A 101 2.276 -8.341 4.228 1.00 0.00 H new