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= -0.288 USER MOD Set 1.2: A 34 GLN : amide:sc= -1.21 K(o=-1.5,f=-2.1!) USER MOD Set 2.1: A 24 THR OG1 : rot 6:sc= 1.58 USER MOD Set 2.2: A 26 GLN : amide:sc= -0.719 K(o=0.86,f=-0.75) USER MOD Single : A 1 THR N :NH3+ -141:sc= 0.129 (180deg=-0.0215) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0733 USER MOD Single : A 4 HIS : no HD1:sc= -2.1 X(o=-2.1,f=-1.8) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.561 K(o=0.56,f=-0.99) USER MOD Single : A 13 TYR OH : rot -166:sc= 0.544 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0111 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -12:sc= 0.524 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 154:sc= 0.209 USER MOD Single : A 101 MAN O2 : rot 153:sc= 0.0484 USER MOD Single : A 101 MAN O3 : rot 158:sc= 0.0538 USER MOD Single : A 101 MAN O4 : rot 170:sc= 0.00946 USER MOD Single : A 101 MAN O6 : rot -39:sc= 0.175 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.076 -11.479 -3.150 1.00 0.00 N ATOM 2 CA THR A 1 -3.791 -10.368 -2.554 1.00 0.00 C ATOM 3 C THR A 1 -2.863 -9.527 -1.696 1.00 0.00 C ATOM 4 O THR A 1 -1.833 -10.015 -1.225 1.00 0.00 O ATOM 5 CB THR A 1 -4.952 -10.887 -1.688 1.00 0.00 C ATOM 6 OG1 THR A 1 -4.493 -11.972 -0.860 1.00 0.00 O ATOM 7 CG2 THR A 1 -6.105 -11.355 -2.544 1.00 0.00 C ATOM 0 H1 THR A 1 -3.410 -11.625 -4.124 1.00 0.00 H new ATOM 0 H2 THR A 1 -2.057 -11.270 -3.161 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.247 -12.341 -2.593 1.00 0.00 H new ATOM 0 HA THR A 1 -4.185 -9.749 -3.360 1.00 0.00 H new ATOM 0 HB THR A 1 -5.302 -10.067 -1.061 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.234 -12.299 -0.309 1.00 0.00 H new ATOM 0 HG21 THR A 1 -6.910 -11.716 -1.904 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.468 -10.525 -3.151 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.770 -12.162 -3.196 1.00 0.00 H new ATOM 17 N ALA A 2 -3.213 -8.267 -1.525 1.00 0.00 N ATOM 18 CA ALA A 2 -2.473 -7.373 -0.680 1.00 0.00 C ATOM 19 C ALA A 2 -2.874 -7.632 0.758 1.00 0.00 C ATOM 20 O ALA A 2 -4.065 -7.870 1.052 1.00 0.00 O ATOM 21 CB ALA A 2 -2.724 -5.928 -1.071 1.00 0.00 C ATOM 0 H ALA A 2 -4.024 -7.840 -1.974 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.404 -7.552 -0.796 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.153 -5.270 -0.417 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.414 -5.771 -2.104 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.786 -5.704 -0.973 1.00 0.00 H new ATOM 27 N SER A 3 -1.917 -7.599 1.631 1.00 0.00 N ATOM 28 CA SER A 3 -2.128 -7.951 3.006 1.00 0.00 C ATOM 29 C SER A 3 -2.364 -6.726 3.885 1.00 0.00 C ATOM 30 O SER A 3 -2.017 -5.589 3.518 1.00 0.00 O ATOM 31 CB SER A 3 -0.947 -8.792 3.489 1.00 0.00 C ATOM 32 OG SER A 3 0.317 -8.113 3.234 1.00 0.00 O ATOM 0 H SER A 3 -0.959 -7.326 1.411 1.00 0.00 H new ATOM 0 HA SER A 3 -3.039 -8.544 3.085 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.049 -8.989 4.556 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.953 -9.758 2.984 1.00 0.00 H new ATOM 37 N HIS A 4 -2.959 -6.957 5.037 1.00 0.00 N ATOM 38 CA HIS A 4 -3.281 -5.910 5.977 1.00 0.00 C ATOM 39 C HIS A 4 -1.983 -5.361 6.549 1.00 0.00 C ATOM 40 O HIS A 4 -1.179 -6.121 7.084 1.00 0.00 O ATOM 41 CB HIS A 4 -4.174 -6.479 7.088 1.00 0.00 C ATOM 42 CG HIS A 4 -4.861 -5.453 7.936 1.00 0.00 C ATOM 43 ND1 HIS A 4 -5.396 -5.732 9.155 1.00 0.00 N ATOM 44 CD2 HIS A 4 -5.175 -4.174 7.685 1.00 0.00 C ATOM 45 CE1 HIS A 4 -6.010 -4.680 9.623 1.00 0.00 C ATOM 46 NE2 HIS A 4 -5.896 -3.710 8.743 1.00 0.00 N ATOM 0 H HIS A 4 -3.235 -7.889 5.348 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.824 -5.103 5.485 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -4.931 -7.118 6.633 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.566 -7.113 7.733 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.905 -3.613 6.803 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.524 -4.617 10.571 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.282 -2.770 8.837 1.00 0.00 H new ATOM 55 N TYR A 5 -1.788 -4.056 6.394 1.00 0.00 N ATOM 56 CA TYR A 5 -0.563 -3.334 6.792 1.00 0.00 C ATOM 57 C TYR A 5 0.547 -3.455 5.756 1.00 0.00 C ATOM 58 O TYR A 5 1.652 -2.957 5.954 1.00 0.00 O ATOM 59 CB TYR A 5 -0.065 -3.647 8.222 1.00 0.00 C ATOM 60 CG TYR A 5 -0.878 -2.999 9.323 1.00 0.00 C ATOM 61 CD1 TYR A 5 -2.104 -3.511 9.712 1.00 0.00 C ATOM 62 CD2 TYR A 5 -0.403 -1.870 9.979 1.00 0.00 C ATOM 63 CE1 TYR A 5 -2.837 -2.921 10.721 1.00 0.00 C ATOM 64 CE2 TYR A 5 -1.130 -1.275 10.987 1.00 0.00 C ATOM 65 CZ TYR A 5 -2.346 -1.805 11.355 1.00 0.00 C ATOM 66 OH TYR A 5 -3.072 -1.221 12.364 1.00 0.00 O ATOM 0 H TYR A 5 -2.491 -3.445 5.978 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.864 -2.287 6.826 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -0.073 -4.727 8.368 1.00 0.00 H new ATOM 0 HB3 TYR A 5 0.971 -3.321 8.312 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.494 -4.388 9.217 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.551 -1.452 9.694 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.792 -3.334 11.011 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.748 -0.397 11.486 1.00 0.00 H new ATOM 0 HH TYR A 5 -2.586 -0.443 12.709 1.00 0.00 H new ATOM 76 N GLY A 6 0.227 -4.060 4.639 1.00 0.00 N ATOM 77 CA GLY A 6 1.160 -4.146 3.551 1.00 0.00 C ATOM 78 C GLY A 6 0.823 -3.105 2.511 1.00 0.00 C ATOM 79 O GLY A 6 -0.284 -2.521 2.554 1.00 0.00 O ATOM 0 H GLY A 6 -0.676 -4.500 4.462 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.175 -3.994 3.917 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.127 -5.141 3.108 1.00 0.00 H new ATOM 83 N GLN A 7 1.747 -2.835 1.613 1.00 0.00 N ATOM 84 CA GLN A 7 1.525 -1.880 0.545 1.00 0.00 C ATOM 85 C GLN A 7 0.546 -2.489 -0.458 1.00 0.00 C ATOM 86 O GLN A 7 0.632 -3.662 -0.762 1.00 0.00 O ATOM 87 CB GLN A 7 2.854 -1.519 -0.117 1.00 0.00 C ATOM 88 CG GLN A 7 2.785 -0.408 -1.153 1.00 0.00 C ATOM 89 CD GLN A 7 4.148 -0.100 -1.730 1.00 0.00 C ATOM 90 OE1 GLN A 7 5.002 -0.961 -1.812 1.00 0.00 O ATOM 91 NE2 GLN A 7 4.367 1.112 -2.135 1.00 0.00 N ATOM 0 H GLN A 7 2.670 -3.269 1.601 1.00 0.00 H new ATOM 0 HA GLN A 7 1.096 -0.959 0.941 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.560 -1.225 0.660 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.258 -2.412 -0.593 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.107 -0.699 -1.955 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.371 0.491 -0.696 1.00 0.00 H new ATOM 0 HE21 GLN A 7 3.634 1.817 -2.055 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.272 1.361 -2.533 1.00 0.00 H new ATOM 100 N CYS A 8 -0.394 -1.712 -0.919 1.00 0.00 N ATOM 101 CA CYS A 8 -1.437 -2.241 -1.785 1.00 0.00 C ATOM 102 C CYS A 8 -1.593 -1.499 -3.111 1.00 0.00 C ATOM 103 O CYS A 8 -2.207 -2.019 -4.034 1.00 0.00 O ATOM 104 CB CYS A 8 -2.741 -2.192 -1.036 1.00 0.00 C ATOM 105 SG CYS A 8 -3.069 -0.533 -0.342 1.00 0.00 S ATOM 0 H CYS A 8 -0.469 -0.715 -0.717 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.146 -3.259 -2.044 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.554 -2.473 -1.705 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.724 -2.926 -0.230 1.00 0.00 H new ATOM 110 N GLY A 9 -1.062 -0.299 -3.231 1.00 0.00 N ATOM 111 CA GLY A 9 -1.283 0.413 -4.471 1.00 0.00 C ATOM 112 C GLY A 9 -0.682 1.775 -4.496 1.00 0.00 C ATOM 113 O GLY A 9 -1.396 2.770 -4.565 1.00 0.00 O ATOM 0 H GLY A 9 -0.504 0.183 -2.526 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.870 -0.171 -5.293 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.356 0.496 -4.646 1.00 0.00 H new ATOM 117 N GLY A 10 0.610 1.831 -4.431 1.00 0.00 N ATOM 118 CA GLY A 10 1.291 3.095 -4.475 1.00 0.00 C ATOM 119 C GLY A 10 1.961 3.307 -5.807 1.00 0.00 C ATOM 120 O GLY A 10 2.165 2.346 -6.551 1.00 0.00 O ATOM 0 H GLY A 10 1.220 1.018 -4.347 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.580 3.901 -4.290 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.035 3.138 -3.680 1.00 0.00 H new ATOM 124 N ILE A 11 2.306 4.540 -6.113 1.00 0.00 N ATOM 125 CA ILE A 11 2.994 4.861 -7.353 1.00 0.00 C ATOM 126 C ILE A 11 4.377 4.194 -7.371 1.00 0.00 C ATOM 127 O ILE A 11 5.210 4.431 -6.491 1.00 0.00 O ATOM 128 CB ILE A 11 3.141 6.400 -7.554 1.00 0.00 C ATOM 129 CG1 ILE A 11 1.754 7.069 -7.561 1.00 0.00 C ATOM 130 CG2 ILE A 11 3.894 6.701 -8.854 1.00 0.00 C ATOM 131 CD1 ILE A 11 1.783 8.579 -7.714 1.00 0.00 C ATOM 0 H ILE A 11 2.120 5.346 -5.516 1.00 0.00 H new ATOM 0 HA ILE A 11 2.391 4.477 -8.176 1.00 0.00 H new ATOM 0 HB ILE A 11 3.718 6.808 -6.724 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.165 6.646 -8.374 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.240 6.821 -6.632 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.988 7.780 -8.979 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.887 6.253 -8.812 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.344 6.285 -9.698 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.764 8.965 -7.709 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.342 9.018 -6.887 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.265 8.840 -8.656 1.00 0.00 H new ATOM 143 N GLY A 12 4.577 3.337 -8.340 1.00 0.00 N ATOM 144 CA GLY A 12 5.813 2.613 -8.488 1.00 0.00 C ATOM 145 C GLY A 12 5.630 1.146 -8.168 1.00 0.00 C ATOM 146 O GLY A 12 6.379 0.284 -8.645 1.00 0.00 O ATOM 0 H GLY A 12 3.881 3.121 -9.054 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.181 2.722 -9.508 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.569 3.040 -7.829 1.00 0.00 H new ATOM 150 N TYR A 13 4.609 0.870 -7.402 1.00 0.00 N ATOM 151 CA TYR A 13 4.281 -0.459 -6.958 1.00 0.00 C ATOM 152 C TYR A 13 3.391 -1.126 -7.997 1.00 0.00 C ATOM 153 O TYR A 13 2.436 -0.520 -8.483 1.00 0.00 O ATOM 154 CB TYR A 13 3.582 -0.346 -5.595 1.00 0.00 C ATOM 155 CG TYR A 13 3.054 -1.624 -4.988 1.00 0.00 C ATOM 156 CD1 TYR A 13 3.897 -2.541 -4.389 1.00 0.00 C ATOM 157 CD2 TYR A 13 1.695 -1.879 -4.973 1.00 0.00 C ATOM 158 CE1 TYR A 13 3.398 -3.681 -3.793 1.00 0.00 C ATOM 159 CE2 TYR A 13 1.192 -3.014 -4.390 1.00 0.00 C ATOM 160 CZ TYR A 13 2.044 -3.910 -3.800 1.00 0.00 C ATOM 161 OH TYR A 13 1.537 -5.019 -3.192 1.00 0.00 O ATOM 0 H TYR A 13 3.964 1.583 -7.060 1.00 0.00 H new ATOM 0 HA TYR A 13 5.174 -1.074 -6.844 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.284 0.099 -4.890 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.749 0.350 -5.698 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.962 -2.363 -4.387 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.018 -1.172 -5.428 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.067 -4.388 -3.325 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.128 -3.201 -4.396 1.00 0.00 H new ATOM 0 HH TYR A 13 0.607 -5.150 -3.473 1.00 0.00 H new ATOM 171 N SER A 14 3.724 -2.340 -8.357 1.00 0.00 N ATOM 172 CA SER A 14 2.970 -3.074 -9.351 1.00 0.00 C ATOM 173 C SER A 14 2.649 -4.494 -8.861 1.00 0.00 C ATOM 174 O SER A 14 2.294 -5.374 -9.647 1.00 0.00 O ATOM 175 CB SER A 14 3.758 -3.086 -10.672 1.00 0.00 C ATOM 176 OG SER A 14 5.106 -3.530 -10.471 1.00 0.00 O ATOM 0 H SER A 14 4.521 -2.848 -7.974 1.00 0.00 H new ATOM 0 HA SER A 14 2.013 -2.580 -9.522 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.261 -3.740 -11.389 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.763 -2.085 -11.104 1.00 0.00 H new ATOM 0 HG SER A 14 5.582 -3.529 -11.328 1.00 0.00 H new ATOM 182 N GLY A 15 2.762 -4.691 -7.555 1.00 0.00 N ATOM 183 CA GLY A 15 2.483 -5.978 -6.953 1.00 0.00 C ATOM 184 C GLY A 15 1.002 -6.183 -6.683 1.00 0.00 C ATOM 185 O GLY A 15 0.161 -5.554 -7.336 1.00 0.00 O ATOM 0 H GLY A 15 3.047 -3.969 -6.893 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.842 -6.769 -7.611 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.036 -6.066 -6.018 1.00 0.00 H new ATOM 189 N PRO A 16 0.659 -7.074 -5.735 1.00 0.00 N ATOM 190 CA PRO A 16 -0.726 -7.342 -5.317 1.00 0.00 C ATOM 191 C PRO A 16 -1.478 -6.060 -4.944 1.00 0.00 C ATOM 192 O PRO A 16 -1.111 -5.369 -3.994 1.00 0.00 O ATOM 193 CB PRO A 16 -0.554 -8.224 -4.065 1.00 0.00 C ATOM 194 CG PRO A 16 0.892 -8.119 -3.714 1.00 0.00 C ATOM 195 CD PRO A 16 1.596 -7.933 -5.005 1.00 0.00 C ATOM 0 HA PRO A 16 -1.307 -7.804 -6.115 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.185 -7.876 -3.247 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.837 -9.257 -4.268 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.074 -7.280 -3.043 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.239 -9.017 -3.203 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.569 -7.460 -4.876 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.768 -8.880 -5.518 1.00 0.00 H new ATOM 203 N THR A 17 -2.485 -5.740 -5.709 1.00 0.00 N ATOM 204 CA THR A 17 -3.265 -4.551 -5.488 1.00 0.00 C ATOM 205 C THR A 17 -4.616 -4.873 -4.845 1.00 0.00 C ATOM 206 O THR A 17 -5.197 -4.040 -4.136 1.00 0.00 O ATOM 207 CB THR A 17 -3.471 -3.812 -6.826 1.00 0.00 C ATOM 208 OG1 THR A 17 -3.879 -4.766 -7.835 1.00 0.00 O ATOM 209 CG2 THR A 17 -2.192 -3.112 -7.270 1.00 0.00 C ATOM 0 H THR A 17 -2.790 -6.298 -6.507 1.00 0.00 H new ATOM 0 HA THR A 17 -2.719 -3.909 -4.796 1.00 0.00 H new ATOM 0 HB THR A 17 -4.242 -3.054 -6.691 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.013 -4.303 -8.688 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.367 -2.600 -8.216 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.893 -2.386 -6.514 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.399 -3.849 -7.398 1.00 0.00 H new ATOM 217 N VAL A 18 -5.096 -6.085 -5.060 1.00 0.00 N ATOM 218 CA VAL A 18 -6.383 -6.487 -4.543 1.00 0.00 C ATOM 219 C VAL A 18 -6.222 -6.898 -3.095 1.00 0.00 C ATOM 220 O VAL A 18 -5.568 -7.891 -2.800 1.00 0.00 O ATOM 221 CB VAL A 18 -6.985 -7.674 -5.357 1.00 0.00 C ATOM 222 CG1 VAL A 18 -8.373 -8.053 -4.845 1.00 0.00 C ATOM 223 CG2 VAL A 18 -7.033 -7.346 -6.848 1.00 0.00 C ATOM 0 H VAL A 18 -4.609 -6.807 -5.591 1.00 0.00 H new ATOM 0 HA VAL A 18 -7.068 -5.643 -4.629 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.330 -8.534 -5.216 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.764 -8.883 -5.434 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.306 -8.350 -3.798 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.041 -7.197 -4.937 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.457 -8.190 -7.393 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.653 -6.464 -7.007 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.024 -7.150 -7.210 1.00 0.00 H new ATOM 233 N CYS A 19 -6.767 -6.119 -2.204 1.00 0.00 N ATOM 234 CA CYS A 19 -6.692 -6.407 -0.783 1.00 0.00 C ATOM 235 C CYS A 19 -7.499 -7.626 -0.395 1.00 0.00 C ATOM 236 O CYS A 19 -8.450 -8.025 -1.107 1.00 0.00 O ATOM 237 CB CYS A 19 -7.152 -5.223 0.043 1.00 0.00 C ATOM 238 SG CYS A 19 -5.965 -3.874 0.183 1.00 0.00 S ATOM 0 H CYS A 19 -7.277 -5.266 -2.432 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.642 -6.612 -0.574 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.071 -4.832 -0.393 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.398 -5.574 1.045 1.00 0.00 H new ATOM 243 N ALA A 20 -7.112 -8.217 0.723 1.00 0.00 N ATOM 244 CA ALA A 20 -7.803 -9.345 1.306 1.00 0.00 C ATOM 245 C ALA A 20 -9.220 -8.927 1.711 1.00 0.00 C ATOM 246 O ALA A 20 -9.501 -7.719 1.886 1.00 0.00 O ATOM 247 CB ALA A 20 -7.023 -9.841 2.512 1.00 0.00 C ATOM 0 H ALA A 20 -6.295 -7.919 1.256 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.877 -10.153 0.578 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.540 -10.692 2.955 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.025 -10.146 2.199 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.944 -9.041 3.248 1.00 0.00 H new ATOM 253 N SER A 21 -10.098 -9.885 1.850 1.00 0.00 N ATOM 254 CA SER A 21 -11.482 -9.615 2.151 1.00 0.00 C ATOM 255 C SER A 21 -11.625 -8.983 3.546 1.00 0.00 C ATOM 256 O SER A 21 -11.332 -9.619 4.568 1.00 0.00 O ATOM 257 CB SER A 21 -12.264 -10.915 2.059 1.00 0.00 C ATOM 258 OG SER A 21 -12.011 -11.560 0.807 1.00 0.00 O ATOM 0 H SER A 21 -9.875 -10.876 1.758 1.00 0.00 H new ATOM 0 HA SER A 21 -11.880 -8.901 1.430 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.982 -11.575 2.879 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.330 -10.714 2.163 1.00 0.00 H new ATOM 0 HG SER A 21 -12.519 -12.397 0.761 1.00 0.00 H new ATOM 264 N GLY A 22 -12.039 -7.733 3.576 1.00 0.00 N ATOM 265 CA GLY A 22 -12.190 -7.028 4.824 1.00 0.00 C ATOM 266 C GLY A 22 -11.157 -5.929 4.992 1.00 0.00 C ATOM 267 O GLY A 22 -11.174 -5.200 5.980 1.00 0.00 O ATOM 0 H GLY A 22 -12.276 -7.187 2.748 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.189 -6.596 4.876 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.104 -7.734 5.650 1.00 0.00 H new ATOM 271 N THR A 23 -10.259 -5.799 4.035 1.00 0.00 N ATOM 272 CA THR A 23 -9.241 -4.764 4.098 1.00 0.00 C ATOM 273 C THR A 23 -9.341 -3.826 2.894 1.00 0.00 C ATOM 274 O THR A 23 -9.791 -4.243 1.813 1.00 0.00 O ATOM 275 CB THR A 23 -7.813 -5.363 4.248 1.00 0.00 C ATOM 276 OG1 THR A 23 -7.576 -6.376 3.259 1.00 0.00 O ATOM 277 CG2 THR A 23 -7.625 -5.962 5.629 1.00 0.00 C ATOM 0 H THR A 23 -10.212 -6.393 3.207 1.00 0.00 H new ATOM 0 HA THR A 23 -9.427 -4.173 4.995 1.00 0.00 H new ATOM 0 HB THR A 23 -7.100 -4.551 4.106 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.422 -6.613 2.824 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.620 -6.375 5.713 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.763 -5.187 6.383 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.357 -6.754 5.785 1.00 0.00 H new ATOM 285 N THR A 24 -8.959 -2.578 3.078 1.00 0.00 N ATOM 286 CA THR A 24 -9.067 -1.576 2.047 1.00 0.00 C ATOM 287 C THR A 24 -7.740 -0.877 1.801 1.00 0.00 C ATOM 288 O THR A 24 -7.018 -0.560 2.741 1.00 0.00 O ATOM 289 CB THR A 24 -10.151 -0.538 2.405 1.00 0.00 C ATOM 290 OG1 THR A 24 -10.023 -0.116 3.794 1.00 0.00 O ATOM 291 CG2 THR A 24 -11.537 -1.105 2.164 1.00 0.00 C ATOM 0 H THR A 24 -8.564 -2.233 3.953 1.00 0.00 H new ATOM 0 HA THR A 24 -9.354 -2.088 1.129 1.00 0.00 H new ATOM 0 HB THR A 24 -10.010 0.330 1.761 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.213 -0.508 4.182 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.286 -0.357 2.423 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.642 -1.375 1.113 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.680 -1.991 2.783 1.00 0.00 H new ATOM 299 N CYS A 25 -7.424 -0.646 0.557 1.00 0.00 N ATOM 300 CA CYS A 25 -6.199 0.011 0.203 1.00 0.00 C ATOM 301 C CYS A 25 -6.334 1.490 0.498 1.00 0.00 C ATOM 302 O CYS A 25 -7.219 2.164 -0.058 1.00 0.00 O ATOM 303 CB CYS A 25 -5.880 -0.200 -1.277 1.00 0.00 C ATOM 304 SG CYS A 25 -4.222 0.375 -1.733 1.00 0.00 S ATOM 0 H CYS A 25 -8.008 -0.908 -0.238 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.383 -0.412 0.788 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.969 -1.260 -1.515 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.620 0.325 -1.881 1.00 0.00 H new ATOM 309 N GLN A 26 -5.517 1.995 1.390 1.00 0.00 N ATOM 310 CA GLN A 26 -5.577 3.362 1.767 1.00 0.00 C ATOM 311 C GLN A 26 -4.265 4.070 1.477 1.00 0.00 C ATOM 312 O GLN A 26 -3.184 3.639 1.903 1.00 0.00 O ATOM 313 CB GLN A 26 -5.974 3.465 3.226 1.00 0.00 C ATOM 314 CG GLN A 26 -7.380 2.936 3.476 1.00 0.00 C ATOM 315 CD GLN A 26 -7.805 2.955 4.917 1.00 0.00 C ATOM 316 OE1 GLN A 26 -7.382 3.803 5.709 1.00 0.00 O ATOM 317 NE2 GLN A 26 -8.643 2.022 5.275 1.00 0.00 N ATOM 0 H GLN A 26 -4.794 1.457 1.869 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.336 3.868 1.170 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.263 2.906 3.835 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.917 4.506 3.544 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.086 3.528 2.894 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.441 1.913 3.106 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.969 1.340 4.591 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.972 1.975 6.239 1.00 0.00 H new ATOM 326 N VAL A 27 -4.362 5.129 0.725 1.00 0.00 N ATOM 327 CA VAL A 27 -3.223 5.914 0.321 1.00 0.00 C ATOM 328 C VAL A 27 -2.748 6.795 1.470 1.00 0.00 C ATOM 329 O VAL A 27 -3.497 7.642 1.969 1.00 0.00 O ATOM 330 CB VAL A 27 -3.565 6.784 -0.919 1.00 0.00 C ATOM 331 CG1 VAL A 27 -2.389 7.641 -1.344 1.00 0.00 C ATOM 332 CG2 VAL A 27 -4.015 5.905 -2.065 1.00 0.00 C ATOM 0 H VAL A 27 -5.250 5.480 0.367 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.418 5.231 0.049 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.378 7.454 -0.640 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.667 8.235 -2.214 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.108 8.305 -0.526 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.544 7.000 -1.597 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.252 6.526 -2.929 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.217 5.210 -2.326 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.901 5.344 -1.767 1.00 0.00 H new ATOM 342 N LEU A 28 -1.528 6.562 1.904 1.00 0.00 N ATOM 343 CA LEU A 28 -0.918 7.337 2.975 1.00 0.00 C ATOM 344 C LEU A 28 0.009 8.372 2.360 1.00 0.00 C ATOM 345 O LEU A 28 0.019 9.535 2.737 1.00 0.00 O ATOM 346 CB LEU A 28 -0.130 6.405 3.901 1.00 0.00 C ATOM 347 CG LEU A 28 -0.931 5.273 4.557 1.00 0.00 C ATOM 348 CD1 LEU A 28 -0.032 4.399 5.387 1.00 0.00 C ATOM 349 CD2 LEU A 28 -2.032 5.823 5.420 1.00 0.00 C ATOM 0 H LEU A 28 -0.926 5.830 1.527 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.688 7.839 3.560 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.686 5.962 3.329 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.323 7.007 4.689 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.374 4.676 3.759 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.619 3.602 5.844 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.739 3.963 4.752 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.437 4.997 6.168 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.585 5.000 5.873 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.603 6.447 6.204 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.708 6.421 4.810 1.00 0.00 H new ATOM 361 N ASN A 29 0.776 7.918 1.400 1.00 0.00 N ATOM 362 CA ASN A 29 1.678 8.740 0.614 1.00 0.00 C ATOM 363 C ASN A 29 1.382 8.371 -0.823 1.00 0.00 C ATOM 364 O ASN A 29 0.720 7.355 -1.039 1.00 0.00 O ATOM 365 CB ASN A 29 3.170 8.423 0.925 1.00 0.00 C ATOM 366 CG ASN A 29 3.614 8.702 2.355 1.00 0.00 C ATOM 367 OD1 ASN A 29 3.078 9.571 3.039 1.00 0.00 O ATOM 368 ND2 ASN A 29 4.627 7.997 2.796 1.00 0.00 N ATOM 0 H ASN A 29 0.794 6.934 1.131 1.00 0.00 H new ATOM 0 HA ASN A 29 1.530 9.798 0.832 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.354 7.372 0.704 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.796 9.005 0.248 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.994 8.162 3.733 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.049 7.283 2.202 1.00 0.00 H new ATOM 375 N PRO A 30 1.855 9.117 -1.844 1.00 0.00 N ATOM 376 CA PRO A 30 1.546 8.763 -3.216 1.00 0.00 C ATOM 377 C PRO A 30 2.151 7.419 -3.582 1.00 0.00 C ATOM 378 O PRO A 30 1.547 6.617 -4.309 1.00 0.00 O ATOM 379 CB PRO A 30 2.154 9.867 -4.072 1.00 0.00 C ATOM 380 CG PRO A 30 2.740 10.879 -3.144 1.00 0.00 C ATOM 381 CD PRO A 30 2.697 10.324 -1.747 1.00 0.00 C ATOM 0 HA PRO A 30 0.470 8.674 -3.368 1.00 0.00 H new ATOM 0 HB2 PRO A 30 2.921 9.462 -4.733 1.00 0.00 H new ATOM 0 HB3 PRO A 30 1.394 10.323 -4.707 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.767 11.106 -3.430 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.180 11.813 -3.198 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.697 10.080 -1.388 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.274 11.046 -1.048 1.00 0.00 H new ATOM 389 N TYR A 31 3.324 7.141 -3.038 1.00 0.00 N ATOM 390 CA TYR A 31 3.985 5.906 -3.355 1.00 0.00 C ATOM 391 C TYR A 31 3.642 4.852 -2.313 1.00 0.00 C ATOM 392 O TYR A 31 3.587 3.668 -2.613 1.00 0.00 O ATOM 393 CB TYR A 31 5.501 6.114 -3.345 1.00 0.00 C ATOM 394 CG TYR A 31 5.968 7.338 -4.099 1.00 0.00 C ATOM 395 CD1 TYR A 31 6.132 7.322 -5.472 1.00 0.00 C ATOM 396 CD2 TYR A 31 6.255 8.512 -3.421 1.00 0.00 C ATOM 397 CE1 TYR A 31 6.566 8.438 -6.147 1.00 0.00 C ATOM 398 CE2 TYR A 31 6.685 9.631 -4.084 1.00 0.00 C ATOM 399 CZ TYR A 31 6.838 9.593 -5.446 1.00 0.00 C ATOM 400 OH TYR A 31 7.292 10.710 -6.107 1.00 0.00 O ATOM 0 H TYR A 31 3.823 7.747 -2.387 1.00 0.00 H new ATOM 0 HA TYR A 31 3.655 5.578 -4.341 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.839 6.188 -2.311 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.979 5.233 -3.774 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.916 6.418 -6.023 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.137 8.545 -2.348 1.00 0.00 H new ATOM 0 HE1 TYR A 31 6.693 8.410 -7.219 1.00 0.00 H new ATOM 0 HE2 TYR A 31 6.902 10.537 -3.538 1.00 0.00 H new ATOM 0 HH TYR A 31 7.433 11.436 -5.464 1.00 0.00 H new ATOM 410 N TYR A 32 3.340 5.277 -1.106 1.00 0.00 N ATOM 411 CA TYR A 32 3.005 4.327 -0.084 1.00 0.00 C ATOM 412 C TYR A 32 1.516 4.291 0.178 1.00 0.00 C ATOM 413 O TYR A 32 0.931 5.241 0.693 1.00 0.00 O ATOM 414 CB TYR A 32 3.794 4.573 1.202 1.00 0.00 C ATOM 415 CG TYR A 32 3.602 3.496 2.241 1.00 0.00 C ATOM 416 CD1 TYR A 32 4.057 2.205 2.008 1.00 0.00 C ATOM 417 CD2 TYR A 32 2.980 3.761 3.454 1.00 0.00 C ATOM 418 CE1 TYR A 32 3.901 1.214 2.947 1.00 0.00 C ATOM 419 CE2 TYR A 32 2.821 2.769 4.397 1.00 0.00 C ATOM 420 CZ TYR A 32 3.283 1.500 4.136 1.00 0.00 C ATOM 421 OH TYR A 32 3.137 0.518 5.077 1.00 0.00 O ATOM 0 H TYR A 32 3.321 6.255 -0.817 1.00 0.00 H new ATOM 0 HA TYR A 32 3.294 3.344 -0.456 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.854 4.648 0.960 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.495 5.532 1.625 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.543 1.975 1.071 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.616 4.757 3.661 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.263 0.216 2.749 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.336 2.987 5.337 1.00 0.00 H new ATOM 0 HH TYR A 32 3.455 0.846 5.944 1.00 0.00 H new ATOM 431 N SER A 33 0.921 3.209 -0.128 1.00 0.00 N ATOM 432 CA SER A 33 -0.463 3.011 0.130 1.00 0.00 C ATOM 433 C SER A 33 -0.569 1.695 0.851 1.00 0.00 C ATOM 434 O SER A 33 -0.066 0.697 0.356 1.00 0.00 O ATOM 435 CB SER A 33 -1.233 3.021 -1.195 1.00 0.00 C ATOM 436 OG SER A 33 -0.918 4.214 -1.928 1.00 0.00 O ATOM 0 H SER A 33 1.382 2.415 -0.573 1.00 0.00 H new ATOM 0 HA SER A 33 -0.897 3.800 0.744 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.974 2.141 -1.784 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.305 2.972 -1.004 1.00 0.00 H new ATOM 0 HG SER A 33 -1.039 4.050 -2.887 1.00 0.00 H new ATOM 442 N GLN A 34 -1.158 1.706 2.014 1.00 0.00 N ATOM 443 CA GLN A 34 -1.200 0.546 2.880 1.00 0.00 C ATOM 444 C GLN A 34 -2.622 0.054 3.015 1.00 0.00 C ATOM 445 O GLN A 34 -3.551 0.850 3.042 1.00 0.00 O ATOM 446 CB GLN A 34 -0.590 0.909 4.248 1.00 0.00 C ATOM 447 CG GLN A 34 -0.759 -0.138 5.334 1.00 0.00 C ATOM 448 CD GLN A 34 -0.049 0.232 6.619 1.00 0.00 C ATOM 449 OE1 GLN A 34 -0.591 0.917 7.460 1.00 0.00 O ATOM 450 NE2 GLN A 34 1.126 -0.297 6.818 1.00 0.00 N ATOM 0 H GLN A 34 -1.629 2.525 2.397 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.612 -0.264 2.448 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.475 1.100 4.113 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.040 1.841 4.592 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.821 -0.276 5.537 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.376 -1.093 4.975 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.557 -0.869 6.092 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.614 -0.139 7.700 1.00 0.00 H new ATOM 459 N CYS A 35 -2.792 -1.236 3.045 1.00 0.00 N ATOM 460 CA CYS A 35 -4.102 -1.795 3.160 1.00 0.00 C ATOM 461 C CYS A 35 -4.504 -1.864 4.623 1.00 0.00 C ATOM 462 O CYS A 35 -3.818 -2.497 5.444 1.00 0.00 O ATOM 463 CB CYS A 35 -4.165 -3.168 2.519 1.00 0.00 C ATOM 464 SG CYS A 35 -5.840 -3.719 2.201 1.00 0.00 S ATOM 0 H CYS A 35 -2.037 -1.919 2.991 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.804 -1.151 2.631 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.610 -3.150 1.581 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.669 -3.889 3.169 1.00 0.00 H new ATOM 469 N LEU A 36 -5.590 -1.222 4.940 1.00 0.00 N ATOM 470 CA LEU A 36 -6.091 -1.117 6.273 1.00 0.00 C ATOM 471 C LEU A 36 -7.501 -1.655 6.326 1.00 0.00 C ATOM 472 O LEU A 36 -7.810 -2.434 7.255 1.00 0.00 O ATOM 473 CB LEU A 36 -6.024 0.333 6.760 1.00 0.00 C ATOM 474 CG LEU A 36 -4.613 0.931 6.857 1.00 0.00 C ATOM 475 CD1 LEU A 36 -4.675 2.401 7.228 1.00 0.00 C ATOM 476 CD2 LEU A 36 -3.776 0.160 7.873 1.00 0.00 C ATOM 477 OXT LEU A 36 -8.278 -1.387 5.393 1.00 0.00 O ATOM 0 H LEU A 36 -6.169 -0.742 4.251 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.470 -1.713 6.942 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.617 0.952 6.087 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.493 0.390 7.742 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.139 0.846 5.879 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.664 2.803 7.291 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.235 2.945 6.467 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.170 2.512 8.192 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.779 0.597 7.929 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.252 0.214 8.852 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.698 -0.882 7.564 1.00 0.00 H new TER 489 LEU A 36 HETATM 490 C1 MAN A 101 1.423 -8.950 3.465 1.00 0.00 C HETATM 491 C2 MAN A 101 2.730 -8.137 3.332 1.00 0.00 C HETATM 492 C3 MAN A 101 2.886 -7.642 1.890 1.00 0.00 C HETATM 493 C4 MAN A 101 2.850 -8.827 0.932 1.00 0.00 C HETATM 494 C5 MAN A 101 1.556 -9.633 1.142 1.00 0.00 C HETATM 495 C6 MAN A 101 1.496 -10.902 0.319 1.00 0.00 C HETATM 496 O2 MAN A 101 3.840 -8.960 3.661 1.00 0.00 O HETATM 497 O3 MAN A 101 4.139 -6.984 1.742 1.00 0.00 O HETATM 498 O4 MAN A 101 2.924 -8.347 -0.407 1.00 0.00 O HETATM 499 O5 MAN A 101 1.459 -10.047 2.534 1.00 0.00 O HETATM 500 O6 MAN A 101 0.429 -11.753 0.770 1.00 0.00 O HETATM 0 HO6 MAN A 101 0.383 -11.729 1.749 1.00 0.00 H new HETATM 0 HO4 MAN A 101 3.064 -9.101 -1.017 1.00 0.00 H new HETATM 0 HO3 MAN A 101 4.400 -6.985 0.797 1.00 0.00 H new HETATM 0 HO2 MAN A 101 4.638 -8.635 3.194 1.00 0.00 H new HETATM 0 H62 MAN A 101 1.349 -10.653 -0.732 1.00 0.00 H new HETATM 0 H61 MAN A 101 2.445 -11.433 0.391 1.00 0.00 H new HETATM 0 H5 MAN A 101 0.745 -8.972 0.837 1.00 0.00 H new HETATM 0 H4 MAN A 101 3.699 -9.482 1.126 1.00 0.00 H new HETATM 0 H3 MAN A 101 2.071 -6.954 1.665 1.00 0.00 H new HETATM 0 H2 MAN A 101 2.689 -7.285 4.011 1.00 0.00 H new