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= -0.132 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.861 K(o=-0.99,f=-1.7!) USER MOD Set 2.1: A 24 THR OG1 : rot -24:sc= 1.28 USER MOD Set 2.2: A 26 GLN : amide:sc= -1.55! K(o=-0.27!,f=-0.8) USER MOD Set 3.1: A 13 TYR OH : rot -0:sc= 0.184 USER MOD Set 3.2: A 101 MAN O4 : rot 149:sc= 0.514 USER MOD Single : A 1 THR N :NH3+ -135:sc= 0.338 (180deg=0.0342) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.11 USER MOD Single : A 4 HIS : no HD1:sc= -1.6 K(o=-1.6,f=0.098) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.427 K(o=0.43,f=-1.1) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0415 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0458 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0131 USER MOD Single : A 23 THR OG1 : rot -4:sc= 0.409 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 155:sc= 0.962 USER MOD Single : A 101 MAN O2 : rot 100:sc= 0.244 USER MOD Single : A 101 MAN O3 : rot 121:sc= 1.34 USER MOD Single : A 101 MAN O6 : rot 180:sc= 0.982 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.214 -11.216 -3.327 1.00 0.00 N ATOM 2 CA THR A 1 -3.904 -10.053 -2.829 1.00 0.00 C ATOM 3 C THR A 1 -2.956 -9.193 -2.014 1.00 0.00 C ATOM 4 O THR A 1 -1.860 -9.635 -1.657 1.00 0.00 O ATOM 5 CB THR A 1 -5.083 -10.504 -1.951 1.00 0.00 C ATOM 6 OG1 THR A 1 -4.671 -11.647 -1.181 1.00 0.00 O ATOM 7 CG2 THR A 1 -6.308 -10.850 -2.787 1.00 0.00 C ATOM 0 H1 THR A 1 -3.455 -11.360 -4.328 1.00 0.00 H new ATOM 0 H2 THR A 1 -2.188 -11.077 -3.235 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.501 -12.051 -2.778 1.00 0.00 H new ATOM 0 HA THR A 1 -4.275 -9.465 -3.669 1.00 0.00 H new ATOM 0 HB THR A 1 -5.364 -9.683 -1.292 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.413 -11.945 -0.615 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.120 -11.164 -2.131 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.620 -9.974 -3.356 1.00 0.00 H new ATOM 0 HG23 THR A 1 -6.063 -11.660 -3.474 1.00 0.00 H new ATOM 17 N ALA A 2 -3.344 -7.961 -1.783 1.00 0.00 N ATOM 18 CA ALA A 2 -2.597 -7.068 -0.964 1.00 0.00 C ATOM 19 C ALA A 2 -2.878 -7.413 0.476 1.00 0.00 C ATOM 20 O ALA A 2 -4.001 -7.812 0.825 1.00 0.00 O ATOM 21 CB ALA A 2 -2.948 -5.627 -1.272 1.00 0.00 C ATOM 0 H ALA A 2 -4.198 -7.557 -2.168 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.531 -7.175 -1.164 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.363 -4.965 -0.633 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.724 -5.413 -2.317 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -4.010 -5.464 -1.088 1.00 0.00 H new ATOM 27 N SER A 3 -1.895 -7.267 1.288 1.00 0.00 N ATOM 28 CA SER A 3 -1.956 -7.716 2.636 1.00 0.00 C ATOM 29 C SER A 3 -2.208 -6.568 3.595 1.00 0.00 C ATOM 30 O SER A 3 -1.901 -5.400 3.292 1.00 0.00 O ATOM 31 CB SER A 3 -0.649 -8.440 2.926 1.00 0.00 C ATOM 32 OG SER A 3 0.500 -7.584 2.634 1.00 0.00 O ATOM 0 H SER A 3 -1.011 -6.826 1.034 1.00 0.00 H new ATOM 0 HA SER A 3 -2.795 -8.397 2.779 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.623 -8.746 3.972 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.592 -9.349 2.327 1.00 0.00 H new ATOM 37 N HIS A 4 -2.772 -6.894 4.741 1.00 0.00 N ATOM 38 CA HIS A 4 -3.080 -5.920 5.759 1.00 0.00 C ATOM 39 C HIS A 4 -1.767 -5.385 6.291 1.00 0.00 C ATOM 40 O HIS A 4 -0.898 -6.162 6.665 1.00 0.00 O ATOM 41 CB HIS A 4 -3.884 -6.576 6.900 1.00 0.00 C ATOM 42 CG HIS A 4 -4.578 -5.610 7.836 1.00 0.00 C ATOM 43 ND1 HIS A 4 -5.331 -6.016 8.911 1.00 0.00 N ATOM 44 CD2 HIS A 4 -4.667 -4.261 7.823 1.00 0.00 C ATOM 45 CE1 HIS A 4 -5.850 -4.970 9.511 1.00 0.00 C ATOM 46 NE2 HIS A 4 -5.461 -3.892 8.869 1.00 0.00 N ATOM 0 H HIS A 4 -3.030 -7.849 4.990 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.684 -5.113 5.343 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -4.634 -7.235 6.463 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.210 -7.203 7.484 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.195 -3.597 7.114 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.487 -4.992 10.383 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.712 -2.934 9.113 1.00 0.00 H new ATOM 55 N TYR A 5 -1.623 -4.071 6.250 1.00 0.00 N ATOM 56 CA TYR A 5 -0.425 -3.340 6.697 1.00 0.00 C ATOM 57 C TYR A 5 0.662 -3.351 5.641 1.00 0.00 C ATOM 58 O TYR A 5 1.713 -2.740 5.818 1.00 0.00 O ATOM 59 CB TYR A 5 0.131 -3.807 8.060 1.00 0.00 C ATOM 60 CG TYR A 5 -0.794 -3.588 9.227 1.00 0.00 C ATOM 61 CD1 TYR A 5 -0.915 -2.336 9.804 1.00 0.00 C ATOM 62 CD2 TYR A 5 -1.526 -4.637 9.773 1.00 0.00 C ATOM 63 CE1 TYR A 5 -1.733 -2.131 10.889 1.00 0.00 C ATOM 64 CE2 TYR A 5 -2.353 -4.437 10.857 1.00 0.00 C ATOM 65 CZ TYR A 5 -2.452 -3.181 11.411 1.00 0.00 C ATOM 66 OH TYR A 5 -3.264 -2.976 12.508 1.00 0.00 O ATOM 0 H TYR A 5 -2.354 -3.454 5.895 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.761 -2.314 6.847 1.00 0.00 H new ATOM 0 HB2 TYR A 5 0.367 -4.869 7.996 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.067 -3.284 8.253 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.357 -1.506 9.395 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.445 -5.623 9.341 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -1.811 -1.148 11.331 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.919 -5.259 11.269 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.703 -3.818 12.752 1.00 0.00 H new ATOM 76 N GLY A 6 0.387 -3.991 4.536 1.00 0.00 N ATOM 77 CA GLY A 6 1.323 -4.031 3.458 1.00 0.00 C ATOM 78 C GLY A 6 1.001 -2.968 2.456 1.00 0.00 C ATOM 79 O GLY A 6 -0.052 -2.304 2.567 1.00 0.00 O ATOM 0 H GLY A 6 -0.484 -4.493 4.364 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.334 -3.888 3.839 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.298 -5.011 2.981 1.00 0.00 H new ATOM 83 N GLN A 7 1.871 -2.784 1.492 1.00 0.00 N ATOM 84 CA GLN A 7 1.654 -1.806 0.469 1.00 0.00 C ATOM 85 C GLN A 7 0.668 -2.388 -0.528 1.00 0.00 C ATOM 86 O GLN A 7 0.801 -3.528 -0.940 1.00 0.00 O ATOM 87 CB GLN A 7 2.979 -1.420 -0.191 1.00 0.00 C ATOM 88 CG GLN A 7 2.901 -0.290 -1.216 1.00 0.00 C ATOM 89 CD GLN A 7 4.270 0.034 -1.785 1.00 0.00 C ATOM 90 OE1 GLN A 7 5.125 -0.837 -1.885 1.00 0.00 O ATOM 91 NE2 GLN A 7 4.504 1.263 -2.143 1.00 0.00 N ATOM 0 H GLN A 7 2.742 -3.307 1.400 1.00 0.00 H new ATOM 0 HA GLN A 7 1.240 -0.890 0.890 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.682 -1.130 0.590 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.391 -2.302 -0.680 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.227 -0.575 -2.024 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.479 0.600 -0.748 1.00 0.00 H new ATOM 0 HE21 GLN A 7 3.774 1.969 -2.049 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.417 1.520 -2.517 1.00 0.00 H new ATOM 100 N CYS A 8 -0.341 -1.640 -0.854 1.00 0.00 N ATOM 101 CA CYS A 8 -1.386 -2.146 -1.719 1.00 0.00 C ATOM 102 C CYS A 8 -1.452 -1.453 -3.066 1.00 0.00 C ATOM 103 O CYS A 8 -1.910 -2.037 -4.027 1.00 0.00 O ATOM 104 CB CYS A 8 -2.716 -2.015 -1.021 1.00 0.00 C ATOM 105 SG CYS A 8 -3.063 -0.308 -0.481 1.00 0.00 S ATOM 0 H CYS A 8 -0.472 -0.678 -0.540 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.148 -3.190 -1.920 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.508 -2.347 -1.692 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.734 -2.676 -0.155 1.00 0.00 H new ATOM 110 N GLY A 9 -0.997 -0.219 -3.153 1.00 0.00 N ATOM 111 CA GLY A 9 -1.136 0.474 -4.412 1.00 0.00 C ATOM 112 C GLY A 9 -0.528 1.833 -4.410 1.00 0.00 C ATOM 113 O GLY A 9 -1.233 2.842 -4.460 1.00 0.00 O ATOM 0 H GLY A 9 -0.547 0.304 -2.402 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.673 -0.122 -5.199 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.195 0.558 -4.657 1.00 0.00 H new ATOM 117 N GLY A 10 0.763 1.879 -4.287 1.00 0.00 N ATOM 118 CA GLY A 10 1.458 3.134 -4.348 1.00 0.00 C ATOM 119 C GLY A 10 2.168 3.251 -5.662 1.00 0.00 C ATOM 120 O GLY A 10 2.307 2.237 -6.372 1.00 0.00 O ATOM 0 H GLY A 10 1.359 1.064 -4.144 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.754 3.957 -4.229 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.173 3.205 -3.529 1.00 0.00 H new ATOM 124 N ILE A 11 2.604 4.440 -6.008 1.00 0.00 N ATOM 125 CA ILE A 11 3.348 4.656 -7.242 1.00 0.00 C ATOM 126 C ILE A 11 4.636 3.817 -7.230 1.00 0.00 C ATOM 127 O ILE A 11 5.495 3.976 -6.352 1.00 0.00 O ATOM 128 CB ILE A 11 3.718 6.150 -7.448 1.00 0.00 C ATOM 129 CG1 ILE A 11 2.457 7.027 -7.439 1.00 0.00 C ATOM 130 CG2 ILE A 11 4.471 6.324 -8.765 1.00 0.00 C ATOM 131 CD1 ILE A 11 2.739 8.514 -7.537 1.00 0.00 C ATOM 0 H ILE A 11 2.458 5.283 -5.452 1.00 0.00 H new ATOM 0 HA ILE A 11 2.703 4.350 -8.066 1.00 0.00 H new ATOM 0 HB ILE A 11 4.361 6.465 -6.626 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.817 6.733 -8.271 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.899 6.833 -6.523 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.727 7.375 -8.902 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.383 5.728 -8.744 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.841 5.993 -9.591 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.798 9.064 -7.524 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.352 8.825 -6.691 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.269 8.723 -8.466 1.00 0.00 H new ATOM 143 N GLY A 12 4.738 2.911 -8.164 1.00 0.00 N ATOM 144 CA GLY A 12 5.900 2.072 -8.246 1.00 0.00 C ATOM 145 C GLY A 12 5.668 0.708 -7.638 1.00 0.00 C ATOM 146 O GLY A 12 6.544 -0.146 -7.671 1.00 0.00 O ATOM 0 H GLY A 12 4.031 2.736 -8.878 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.189 1.957 -9.291 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.732 2.557 -7.736 1.00 0.00 H new ATOM 150 N TYR A 13 4.501 0.498 -7.081 1.00 0.00 N ATOM 151 CA TYR A 13 4.161 -0.793 -6.546 1.00 0.00 C ATOM 152 C TYR A 13 3.454 -1.594 -7.612 1.00 0.00 C ATOM 153 O TYR A 13 2.307 -1.306 -7.987 1.00 0.00 O ATOM 154 CB TYR A 13 3.317 -0.675 -5.269 1.00 0.00 C ATOM 155 CG TYR A 13 2.846 -2.002 -4.694 1.00 0.00 C ATOM 156 CD1 TYR A 13 1.513 -2.359 -4.754 1.00 0.00 C ATOM 157 CD2 TYR A 13 3.735 -2.894 -4.096 1.00 0.00 C ATOM 158 CE1 TYR A 13 1.070 -3.556 -4.239 1.00 0.00 C ATOM 159 CE2 TYR A 13 3.295 -4.102 -3.576 1.00 0.00 C ATOM 160 CZ TYR A 13 1.958 -4.424 -3.649 1.00 0.00 C ATOM 161 OH TYR A 13 1.497 -5.629 -3.146 1.00 0.00 O ATOM 0 H TYR A 13 3.772 1.205 -6.987 1.00 0.00 H new ATOM 0 HA TYR A 13 5.075 -1.312 -6.258 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.901 -0.153 -4.511 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.445 -0.057 -5.482 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.805 -1.686 -5.214 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.783 -2.640 -4.037 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.023 -3.814 -4.298 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.995 -4.785 -3.118 1.00 0.00 H new ATOM 0 HH TYR A 13 0.529 -5.693 -3.286 1.00 0.00 H new ATOM 171 N SER A 14 4.141 -2.568 -8.109 1.00 0.00 N ATOM 172 CA SER A 14 3.663 -3.406 -9.166 1.00 0.00 C ATOM 173 C SER A 14 3.242 -4.779 -8.643 1.00 0.00 C ATOM 174 O SER A 14 3.243 -5.770 -9.372 1.00 0.00 O ATOM 175 CB SER A 14 4.747 -3.486 -10.236 1.00 0.00 C ATOM 176 OG SER A 14 6.039 -3.453 -9.639 1.00 0.00 O ATOM 0 H SER A 14 5.077 -2.812 -7.784 1.00 0.00 H new ATOM 0 HA SER A 14 2.764 -2.979 -9.609 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.630 -4.403 -10.813 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.640 -2.655 -10.933 1.00 0.00 H new ATOM 0 HG SER A 14 6.724 -3.507 -10.338 1.00 0.00 H new ATOM 182 N GLY A 15 2.862 -4.823 -7.390 1.00 0.00 N ATOM 183 CA GLY A 15 2.374 -6.043 -6.813 1.00 0.00 C ATOM 184 C GLY A 15 0.864 -6.091 -6.825 1.00 0.00 C ATOM 185 O GLY A 15 0.214 -5.247 -7.472 1.00 0.00 O ATOM 0 H GLY A 15 2.883 -4.026 -6.753 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.771 -6.894 -7.366 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.735 -6.133 -5.788 1.00 0.00 H new ATOM 189 N PRO A 16 0.285 -7.067 -6.126 1.00 0.00 N ATOM 190 CA PRO A 16 -1.170 -7.217 -5.977 1.00 0.00 C ATOM 191 C PRO A 16 -1.797 -5.968 -5.352 1.00 0.00 C ATOM 192 O PRO A 16 -1.366 -5.515 -4.287 1.00 0.00 O ATOM 193 CB PRO A 16 -1.290 -8.404 -5.012 1.00 0.00 C ATOM 194 CG PRO A 16 0.044 -8.463 -4.355 1.00 0.00 C ATOM 195 CD PRO A 16 0.998 -8.138 -5.426 1.00 0.00 C ATOM 0 HA PRO A 16 -1.680 -7.364 -6.929 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.088 -8.250 -4.285 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.516 -9.329 -5.542 1.00 0.00 H new ATOM 0 HG2 PRO A 16 0.113 -7.751 -3.533 1.00 0.00 H new ATOM 0 HG3 PRO A 16 0.237 -9.451 -3.938 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.959 -7.805 -5.034 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.197 -8.992 -6.074 1.00 0.00 H new ATOM 203 N THR A 17 -2.785 -5.430 -6.012 1.00 0.00 N ATOM 204 CA THR A 17 -3.438 -4.209 -5.588 1.00 0.00 C ATOM 205 C THR A 17 -4.792 -4.482 -4.917 1.00 0.00 C ATOM 206 O THR A 17 -5.303 -3.655 -4.154 1.00 0.00 O ATOM 207 CB THR A 17 -3.610 -3.286 -6.806 1.00 0.00 C ATOM 208 OG1 THR A 17 -4.022 -4.085 -7.936 1.00 0.00 O ATOM 209 CG2 THR A 17 -2.306 -2.569 -7.149 1.00 0.00 C ATOM 0 H THR A 17 -3.168 -5.827 -6.870 1.00 0.00 H new ATOM 0 HA THR A 17 -2.811 -3.723 -4.840 1.00 0.00 H new ATOM 0 HB THR A 17 -4.360 -2.532 -6.569 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.137 -3.508 -8.720 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.462 -1.925 -8.014 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.989 -1.965 -6.299 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.536 -3.305 -7.379 1.00 0.00 H new ATOM 217 N VAL A 18 -5.359 -5.640 -5.193 1.00 0.00 N ATOM 218 CA VAL A 18 -6.630 -6.031 -4.613 1.00 0.00 C ATOM 219 C VAL A 18 -6.375 -6.577 -3.221 1.00 0.00 C ATOM 220 O VAL A 18 -5.615 -7.523 -3.065 1.00 0.00 O ATOM 221 CB VAL A 18 -7.331 -7.122 -5.471 1.00 0.00 C ATOM 222 CG1 VAL A 18 -8.666 -7.531 -4.868 1.00 0.00 C ATOM 223 CG2 VAL A 18 -7.531 -6.640 -6.891 1.00 0.00 C ATOM 0 H VAL A 18 -4.955 -6.334 -5.822 1.00 0.00 H new ATOM 0 HA VAL A 18 -7.283 -5.159 -4.576 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.680 -7.996 -5.482 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.129 -8.295 -5.493 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.506 -7.930 -3.866 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.321 -6.662 -4.812 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -8.023 -7.419 -7.474 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.151 -5.743 -6.887 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.563 -6.410 -7.337 1.00 0.00 H new ATOM 233 N CYS A 19 -6.976 -5.977 -2.232 1.00 0.00 N ATOM 234 CA CYS A 19 -6.788 -6.382 -0.845 1.00 0.00 C ATOM 235 C CYS A 19 -7.532 -7.659 -0.482 1.00 0.00 C ATOM 236 O CYS A 19 -8.285 -8.214 -1.287 1.00 0.00 O ATOM 237 CB CYS A 19 -7.200 -5.272 0.099 1.00 0.00 C ATOM 238 SG CYS A 19 -6.038 -3.899 0.215 1.00 0.00 S ATOM 0 H CYS A 19 -7.614 -5.190 -2.353 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.723 -6.588 -0.737 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.167 -4.884 -0.221 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.340 -5.695 1.094 1.00 0.00 H new ATOM 243 N ALA A 20 -7.298 -8.124 0.733 1.00 0.00 N ATOM 244 CA ALA A 20 -7.945 -9.293 1.265 1.00 0.00 C ATOM 245 C ALA A 20 -9.296 -8.899 1.868 1.00 0.00 C ATOM 246 O ALA A 20 -9.556 -7.699 2.095 1.00 0.00 O ATOM 247 CB ALA A 20 -7.052 -9.944 2.319 1.00 0.00 C ATOM 0 H ALA A 20 -6.642 -7.688 1.381 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.115 -10.014 0.465 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.547 -10.829 2.719 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.104 -10.232 1.865 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.867 -9.236 3.127 1.00 0.00 H new ATOM 253 N SER A 21 -10.137 -9.883 2.119 1.00 0.00 N ATOM 254 CA SER A 21 -11.464 -9.673 2.674 1.00 0.00 C ATOM 255 C SER A 21 -11.394 -8.947 4.028 1.00 0.00 C ATOM 256 O SER A 21 -10.829 -9.461 4.996 1.00 0.00 O ATOM 257 CB SER A 21 -12.142 -11.028 2.853 1.00 0.00 C ATOM 258 OG SER A 21 -12.002 -11.825 1.681 1.00 0.00 O ATOM 0 H SER A 21 -9.917 -10.863 1.942 1.00 0.00 H new ATOM 0 HA SER A 21 -12.036 -9.049 1.988 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.705 -11.548 3.706 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.199 -10.884 3.075 1.00 0.00 H new ATOM 0 HG SER A 21 -12.442 -12.690 1.819 1.00 0.00 H new ATOM 264 N GLY A 22 -11.930 -7.751 4.070 1.00 0.00 N ATOM 265 CA GLY A 22 -11.965 -6.990 5.295 1.00 0.00 C ATOM 266 C GLY A 22 -11.002 -5.828 5.284 1.00 0.00 C ATOM 267 O GLY A 22 -11.099 -4.922 6.110 1.00 0.00 O ATOM 0 H GLY A 22 -12.349 -7.283 3.267 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.976 -6.617 5.458 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.728 -7.646 6.133 1.00 0.00 H new ATOM 271 N THR A 23 -10.090 -5.828 4.344 1.00 0.00 N ATOM 272 CA THR A 23 -9.082 -4.790 4.282 1.00 0.00 C ATOM 273 C THR A 23 -9.276 -3.894 3.055 1.00 0.00 C ATOM 274 O THR A 23 -9.768 -4.356 2.017 1.00 0.00 O ATOM 275 CB THR A 23 -7.655 -5.406 4.322 1.00 0.00 C ATOM 276 OG1 THR A 23 -7.517 -6.430 3.318 1.00 0.00 O ATOM 277 CG2 THR A 23 -7.383 -6.018 5.679 1.00 0.00 C ATOM 0 H THR A 23 -10.022 -6.533 3.610 1.00 0.00 H new ATOM 0 HA THR A 23 -9.196 -4.156 5.161 1.00 0.00 H new ATOM 0 HB THR A 23 -6.940 -4.606 4.128 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.376 -6.561 2.865 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.380 -6.445 5.691 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.459 -5.248 6.447 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.114 -6.802 5.878 1.00 0.00 H new ATOM 285 N THR A 24 -8.917 -2.630 3.173 1.00 0.00 N ATOM 286 CA THR A 24 -9.079 -1.681 2.093 1.00 0.00 C ATOM 287 C THR A 24 -7.757 -0.986 1.805 1.00 0.00 C ATOM 288 O THR A 24 -7.015 -0.656 2.729 1.00 0.00 O ATOM 289 CB THR A 24 -10.162 -0.616 2.428 1.00 0.00 C ATOM 290 OG1 THR A 24 -9.890 0.008 3.708 1.00 0.00 O ATOM 291 CG2 THR A 24 -11.554 -1.229 2.446 1.00 0.00 C ATOM 0 H THR A 24 -8.506 -2.235 4.019 1.00 0.00 H new ATOM 0 HA THR A 24 -9.404 -2.235 1.212 1.00 0.00 H new ATOM 0 HB THR A 24 -10.126 0.141 1.645 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.353 -0.598 4.260 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.288 -0.459 2.683 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.777 -1.654 1.467 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.596 -2.015 3.201 1.00 0.00 H new ATOM 299 N CYS A 25 -7.457 -0.789 0.549 1.00 0.00 N ATOM 300 CA CYS A 25 -6.232 -0.133 0.159 1.00 0.00 C ATOM 301 C CYS A 25 -6.350 1.344 0.439 1.00 0.00 C ATOM 302 O CYS A 25 -7.138 2.044 -0.199 1.00 0.00 O ATOM 303 CB CYS A 25 -5.944 -0.360 -1.323 1.00 0.00 C ATOM 304 SG CYS A 25 -4.368 0.364 -1.874 1.00 0.00 S ATOM 0 H CYS A 25 -8.049 -1.076 -0.231 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.407 -0.553 0.734 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.932 -1.431 -1.523 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.756 0.065 -1.912 1.00 0.00 H new ATOM 309 N GLN A 26 -5.614 1.819 1.404 1.00 0.00 N ATOM 310 CA GLN A 26 -5.676 3.182 1.769 1.00 0.00 C ATOM 311 C GLN A 26 -4.384 3.883 1.396 1.00 0.00 C ATOM 312 O GLN A 26 -3.291 3.509 1.847 1.00 0.00 O ATOM 313 CB GLN A 26 -5.998 3.307 3.251 1.00 0.00 C ATOM 314 CG GLN A 26 -7.342 2.677 3.616 1.00 0.00 C ATOM 315 CD GLN A 26 -7.740 2.860 5.066 1.00 0.00 C ATOM 316 OE1 GLN A 26 -7.404 3.854 5.705 1.00 0.00 O ATOM 317 NE2 GLN A 26 -8.472 1.919 5.594 1.00 0.00 N ATOM 0 H GLN A 26 -4.958 1.262 1.952 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.478 3.675 1.219 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.208 2.831 3.832 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.007 4.361 3.529 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.117 3.107 2.981 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.303 1.611 3.393 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.735 1.105 5.038 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.781 1.997 6.563 1.00 0.00 H new ATOM 326 N VAL A 27 -4.510 4.864 0.551 1.00 0.00 N ATOM 327 CA VAL A 27 -3.387 5.624 0.067 1.00 0.00 C ATOM 328 C VAL A 27 -2.971 6.625 1.125 1.00 0.00 C ATOM 329 O VAL A 27 -3.703 7.584 1.422 1.00 0.00 O ATOM 330 CB VAL A 27 -3.735 6.354 -1.263 1.00 0.00 C ATOM 331 CG1 VAL A 27 -2.558 7.167 -1.773 1.00 0.00 C ATOM 332 CG2 VAL A 27 -4.184 5.352 -2.319 1.00 0.00 C ATOM 0 H VAL A 27 -5.407 5.166 0.171 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.561 4.942 -0.137 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.555 7.043 -1.060 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.835 7.664 -2.703 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.283 7.915 -1.030 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.710 6.506 -1.953 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.423 5.879 -3.242 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.383 4.637 -2.507 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -5.068 4.821 -1.965 1.00 0.00 H new ATOM 342 N LEU A 28 -1.831 6.385 1.721 1.00 0.00 N ATOM 343 CA LEU A 28 -1.332 7.237 2.772 1.00 0.00 C ATOM 344 C LEU A 28 -0.513 8.340 2.139 1.00 0.00 C ATOM 345 O LEU A 28 -0.742 9.524 2.364 1.00 0.00 O ATOM 346 CB LEU A 28 -0.467 6.426 3.754 1.00 0.00 C ATOM 347 CG LEU A 28 -1.131 5.202 4.413 1.00 0.00 C ATOM 348 CD1 LEU A 28 -0.162 4.515 5.339 1.00 0.00 C ATOM 349 CD2 LEU A 28 -2.361 5.594 5.184 1.00 0.00 C ATOM 0 H LEU A 28 -1.224 5.597 1.493 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.164 7.664 3.332 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.422 6.086 3.223 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.130 7.097 4.544 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.423 4.519 3.615 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.646 3.652 5.797 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.710 4.185 4.774 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.153 5.210 6.117 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.805 4.707 5.636 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.090 6.303 5.966 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.081 6.056 4.509 1.00 0.00 H new ATOM 361 N ASN A 29 0.393 7.930 1.316 1.00 0.00 N ATOM 362 CA ASN A 29 1.258 8.797 0.558 1.00 0.00 C ATOM 363 C ASN A 29 1.073 8.376 -0.877 1.00 0.00 C ATOM 364 O ASN A 29 0.518 7.314 -1.101 1.00 0.00 O ATOM 365 CB ASN A 29 2.735 8.588 0.962 1.00 0.00 C ATOM 366 CG ASN A 29 3.082 9.025 2.373 1.00 0.00 C ATOM 367 OD1 ASN A 29 2.501 9.962 2.906 1.00 0.00 O ATOM 368 ND2 ASN A 29 4.048 8.370 2.971 1.00 0.00 N ATOM 0 H ASN A 29 0.565 6.940 1.139 1.00 0.00 H new ATOM 0 HA ASN A 29 1.018 9.847 0.728 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.979 7.531 0.855 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.368 9.134 0.263 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.338 8.636 3.912 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.509 7.594 2.495 1.00 0.00 H new ATOM 375 N PRO A 30 1.534 9.139 -1.883 1.00 0.00 N ATOM 376 CA PRO A 30 1.347 8.729 -3.267 1.00 0.00 C ATOM 377 C PRO A 30 2.122 7.452 -3.573 1.00 0.00 C ATOM 378 O PRO A 30 1.685 6.606 -4.357 1.00 0.00 O ATOM 379 CB PRO A 30 1.873 9.882 -4.107 1.00 0.00 C ATOM 380 CG PRO A 30 2.326 10.948 -3.163 1.00 0.00 C ATOM 381 CD PRO A 30 2.252 10.413 -1.762 1.00 0.00 C ATOM 0 HA PRO A 30 0.300 8.513 -3.478 1.00 0.00 H new ATOM 0 HB2 PRO A 30 2.698 9.552 -4.739 1.00 0.00 H new ATOM 0 HB3 PRO A 30 1.095 10.261 -4.770 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.346 11.252 -3.398 1.00 0.00 H new ATOM 0 HG3 PRO A 30 1.698 11.833 -3.263 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.247 10.268 -1.341 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.725 11.103 -1.103 1.00 0.00 H new ATOM 389 N TYR A 31 3.271 7.290 -2.941 1.00 0.00 N ATOM 390 CA TYR A 31 4.030 6.094 -3.167 1.00 0.00 C ATOM 391 C TYR A 31 3.725 5.039 -2.113 1.00 0.00 C ATOM 392 O TYR A 31 3.787 3.849 -2.392 1.00 0.00 O ATOM 393 CB TYR A 31 5.544 6.401 -3.199 1.00 0.00 C ATOM 394 CG TYR A 31 6.012 7.154 -4.436 1.00 0.00 C ATOM 395 CD1 TYR A 31 5.503 8.405 -4.763 1.00 0.00 C ATOM 396 CD2 TYR A 31 6.970 6.606 -5.274 1.00 0.00 C ATOM 397 CE1 TYR A 31 5.927 9.077 -5.886 1.00 0.00 C ATOM 398 CE2 TYR A 31 7.404 7.275 -6.400 1.00 0.00 C ATOM 399 CZ TYR A 31 6.878 8.510 -6.704 1.00 0.00 C ATOM 400 OH TYR A 31 7.302 9.182 -7.839 1.00 0.00 O ATOM 0 H TYR A 31 3.682 7.956 -2.287 1.00 0.00 H new ATOM 0 HA TYR A 31 3.737 5.696 -4.139 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.802 6.985 -2.315 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.093 5.462 -3.132 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.760 8.858 -4.123 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.385 5.636 -5.041 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.515 10.046 -6.125 1.00 0.00 H new ATOM 0 HE2 TYR A 31 8.153 6.832 -7.040 1.00 0.00 H new ATOM 0 HH TYR A 31 7.977 8.645 -8.304 1.00 0.00 H new ATOM 410 N TYR A 32 3.330 5.451 -0.927 1.00 0.00 N ATOM 411 CA TYR A 32 2.998 4.477 0.084 1.00 0.00 C ATOM 412 C TYR A 32 1.500 4.357 0.297 1.00 0.00 C ATOM 413 O TYR A 32 0.861 5.269 0.818 1.00 0.00 O ATOM 414 CB TYR A 32 3.733 4.732 1.403 1.00 0.00 C ATOM 415 CG TYR A 32 3.549 3.618 2.420 1.00 0.00 C ATOM 416 CD1 TYR A 32 4.067 2.349 2.183 1.00 0.00 C ATOM 417 CD2 TYR A 32 2.869 3.835 3.610 1.00 0.00 C ATOM 418 CE1 TYR A 32 3.914 1.327 3.103 1.00 0.00 C ATOM 419 CE2 TYR A 32 2.710 2.817 4.537 1.00 0.00 C ATOM 420 CZ TYR A 32 3.233 1.567 4.276 1.00 0.00 C ATOM 421 OH TYR A 32 3.088 0.557 5.203 1.00 0.00 O ATOM 0 H TYR A 32 3.233 6.427 -0.646 1.00 0.00 H new ATOM 0 HA TYR A 32 3.347 3.516 -0.295 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.797 4.857 1.200 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.379 5.669 1.833 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.599 2.158 1.263 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.457 4.812 3.817 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.325 0.349 2.903 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.179 3.001 5.459 1.00 0.00 H new ATOM 0 HH TYR A 32 3.356 0.884 6.087 1.00 0.00 H new ATOM 431 N SER A 33 0.967 3.236 -0.032 1.00 0.00 N ATOM 432 CA SER A 33 -0.419 2.968 0.200 1.00 0.00 C ATOM 433 C SER A 33 -0.480 1.685 0.970 1.00 0.00 C ATOM 434 O SER A 33 0.120 0.706 0.555 1.00 0.00 O ATOM 435 CB SER A 33 -1.165 2.852 -1.127 1.00 0.00 C ATOM 436 OG SER A 33 -0.908 3.988 -1.929 1.00 0.00 O ATOM 0 H SER A 33 1.477 2.470 -0.472 1.00 0.00 H new ATOM 0 HA SER A 33 -0.894 3.774 0.759 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.853 1.949 -1.651 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.236 2.760 -0.945 1.00 0.00 H new ATOM 0 HG SER A 33 -1.030 3.756 -2.873 1.00 0.00 H new ATOM 442 N GLN A 34 -1.166 1.688 2.066 1.00 0.00 N ATOM 443 CA GLN A 34 -1.205 0.556 2.948 1.00 0.00 C ATOM 444 C GLN A 34 -2.609 0.014 3.038 1.00 0.00 C ATOM 445 O GLN A 34 -3.568 0.776 3.084 1.00 0.00 O ATOM 446 CB GLN A 34 -0.659 0.963 4.327 1.00 0.00 C ATOM 447 CG GLN A 34 -0.862 -0.059 5.428 1.00 0.00 C ATOM 448 CD GLN A 34 -0.186 0.334 6.719 1.00 0.00 C ATOM 449 OE1 GLN A 34 -0.747 1.049 7.530 1.00 0.00 O ATOM 450 NE2 GLN A 34 0.985 -0.197 6.956 1.00 0.00 N ATOM 0 H GLN A 34 -1.723 2.482 2.382 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.574 -0.241 2.555 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.408 1.165 4.233 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.135 1.897 4.627 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.930 -0.188 5.606 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.475 -1.023 5.099 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.427 -0.791 6.255 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.457 -0.017 7.842 1.00 0.00 H new ATOM 459 N CYS A 35 -2.741 -1.282 3.018 1.00 0.00 N ATOM 460 CA CYS A 35 -4.041 -1.865 3.116 1.00 0.00 C ATOM 461 C CYS A 35 -4.436 -1.974 4.569 1.00 0.00 C ATOM 462 O CYS A 35 -3.730 -2.605 5.377 1.00 0.00 O ATOM 463 CB CYS A 35 -4.105 -3.223 2.452 1.00 0.00 C ATOM 464 SG CYS A 35 -5.782 -3.813 2.221 1.00 0.00 S ATOM 0 H CYS A 35 -1.971 -1.946 2.936 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.742 -1.216 2.590 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.608 -3.171 1.484 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.553 -3.943 3.056 1.00 0.00 H new ATOM 469 N LEU A 36 -5.529 -1.363 4.896 1.00 0.00 N ATOM 470 CA LEU A 36 -6.055 -1.325 6.218 1.00 0.00 C ATOM 471 C LEU A 36 -7.457 -1.866 6.183 1.00 0.00 C ATOM 472 O LEU A 36 -8.329 -1.264 5.502 1.00 0.00 O ATOM 473 CB LEU A 36 -6.019 0.098 6.776 1.00 0.00 C ATOM 474 CG LEU A 36 -4.628 0.720 6.937 1.00 0.00 C ATOM 475 CD1 LEU A 36 -4.736 2.164 7.399 1.00 0.00 C ATOM 476 CD2 LEU A 36 -3.796 -0.088 7.922 1.00 0.00 C ATOM 477 OXT LEU A 36 -7.701 -2.903 6.797 1.00 0.00 O ATOM 0 H LEU A 36 -6.101 -0.857 4.220 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.446 -1.939 6.881 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.609 0.739 6.121 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.510 0.098 7.749 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.132 0.705 5.966 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.737 2.587 7.507 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.297 2.740 6.663 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.252 2.201 8.359 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.811 0.367 8.025 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.293 -0.102 8.892 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.688 -1.109 7.555 1.00 0.00 H new TER 489 LEU A 36 HETATM 490 C1 MAN A 101 1.646 -8.343 2.398 1.00 0.00 C HETATM 491 C2 MAN A 101 2.933 -7.476 2.528 1.00 0.00 C HETATM 492 C3 MAN A 101 3.616 -7.293 1.167 1.00 0.00 C HETATM 493 C4 MAN A 101 2.580 -6.934 0.101 1.00 0.00 C HETATM 494 C5 MAN A 101 1.540 -8.070 -0.031 1.00 0.00 C HETATM 495 C6 MAN A 101 1.723 -8.900 -1.294 1.00 0.00 C HETATM 496 O2 MAN A 101 3.849 -8.142 3.386 1.00 0.00 O HETATM 497 O3 MAN A 101 4.322 -8.490 0.836 1.00 0.00 O HETATM 498 O4 MAN A 101 1.945 -5.718 0.462 1.00 0.00 O HETATM 499 O5 MAN A 101 1.621 -8.987 1.117 1.00 0.00 O HETATM 500 O6 MAN A 101 3.008 -9.534 -1.323 1.00 0.00 O HETATM 0 HO6 MAN A 101 3.095 -10.061 -2.145 1.00 0.00 H new HETATM 0 HO4 MAN A 101 1.691 -5.229 -0.348 1.00 0.00 H new HETATM 0 HO3 MAN A 101 3.979 -8.849 -0.009 1.00 0.00 H new HETATM 0 HO2 MAN A 101 4.528 -8.600 2.848 1.00 0.00 H new HETATM 0 H62 MAN A 101 0.941 -9.657 -1.350 1.00 0.00 H new HETATM 0 H61 MAN A 101 1.611 -8.261 -2.170 1.00 0.00 H new HETATM 0 H5 MAN A 101 0.570 -7.574 -0.072 1.00 0.00 H new HETATM 0 H4 MAN A 101 3.073 -6.809 -0.863 1.00 0.00 H new HETATM 0 H3 MAN A 101 4.331 -6.471 1.214 1.00 0.00 H new HETATM 0 H2 MAN A 101 2.649 -6.501 2.923 1.00 0.00 H new