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 13 TYR OH : rot 8:sc= -3.42! USER MOD Set 1.2: A 101 MAN O6 : rot 30:sc= 0.201 USER MOD Single : A 1 THR N :NH3+ -148:sc= 0.129 (180deg=-0.0408) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0865 USER MOD Single : A 4 HIS : no HD1:sc= -0.262 X(o=-0.26,f=0.015) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.482 K(o=0.48,f=-0.89) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0298 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.016 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -22:sc= -0.269 USER MOD Single : A 24 THR OG1 : rot 21:sc= 1.04 USER MOD Single : A 26 GLN : amide:sc= -0.947! K(o=-0.95!,f=-1.7) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 163:sc= -0.128 USER MOD Single : A 34 GLN : amide:sc= 0.948 K(o=0.95,f=-0.99) USER MOD Single : A 101 MAN O2 : rot 155:sc= 0.165 USER MOD Single : A 101 MAN O3 : rot 180:sc= 0.158 USER MOD Single : A 101 MAN O4 : rot 150:sc= 0.349 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -4.084 -11.373 -3.293 1.00 0.00 N ATOM 2 CA THR A 1 -4.592 -10.235 -2.561 1.00 0.00 C ATOM 3 C THR A 1 -3.454 -9.493 -1.863 1.00 0.00 C ATOM 4 O THR A 1 -2.379 -10.057 -1.630 1.00 0.00 O ATOM 5 CB THR A 1 -5.617 -10.694 -1.515 1.00 0.00 C ATOM 6 OG1 THR A 1 -5.070 -11.798 -0.780 1.00 0.00 O ATOM 7 CG2 THR A 1 -6.937 -11.103 -2.157 1.00 0.00 C ATOM 0 H1 THR A 1 -4.671 -11.533 -4.137 1.00 0.00 H new ATOM 0 H2 THR A 1 -3.102 -11.189 -3.583 1.00 0.00 H new ATOM 0 H3 THR A 1 -4.113 -12.217 -2.686 1.00 0.00 H new ATOM 0 HA THR A 1 -5.073 -9.561 -3.270 1.00 0.00 H new ATOM 0 HB THR A 1 -5.824 -9.858 -0.847 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.718 -12.097 -0.108 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.635 -11.421 -1.383 1.00 0.00 H new ATOM 0 HG22 THR A 1 -7.357 -10.255 -2.698 1.00 0.00 H new ATOM 0 HG23 THR A 1 -6.765 -11.926 -2.851 1.00 0.00 H new ATOM 17 N ALA A 2 -3.668 -8.228 -1.582 1.00 0.00 N ATOM 18 CA ALA A 2 -2.733 -7.443 -0.845 1.00 0.00 C ATOM 19 C ALA A 2 -2.927 -7.698 0.634 1.00 0.00 C ATOM 20 O ALA A 2 -4.037 -7.990 1.096 1.00 0.00 O ATOM 21 CB ALA A 2 -2.865 -5.966 -1.175 1.00 0.00 C ATOM 0 H ALA A 2 -4.506 -7.720 -1.866 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.722 -7.737 -1.127 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.138 -5.397 -0.596 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.681 -5.813 -2.238 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.871 -5.626 -0.928 1.00 0.00 H new ATOM 27 N SER A 3 -1.870 -7.585 1.339 1.00 0.00 N ATOM 28 CA SER A 3 -1.789 -7.905 2.735 1.00 0.00 C ATOM 29 C SER A 3 -2.161 -6.724 3.631 1.00 0.00 C ATOM 30 O SER A 3 -1.887 -5.554 3.316 1.00 0.00 O ATOM 31 CB SER A 3 -0.365 -8.395 2.977 1.00 0.00 C ATOM 32 OG SER A 3 0.528 -7.568 2.180 1.00 0.00 O ATOM 0 H SER A 3 -0.987 -7.252 0.953 1.00 0.00 H new ATOM 0 HA SER A 3 -2.514 -8.676 2.996 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.110 -8.324 4.034 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.268 -9.444 2.696 1.00 0.00 H new ATOM 37 N HIS A 4 -2.818 -7.038 4.725 1.00 0.00 N ATOM 38 CA HIS A 4 -3.227 -6.066 5.717 1.00 0.00 C ATOM 39 C HIS A 4 -1.978 -5.462 6.343 1.00 0.00 C ATOM 40 O HIS A 4 -1.102 -6.197 6.795 1.00 0.00 O ATOM 41 CB HIS A 4 -4.069 -6.772 6.779 1.00 0.00 C ATOM 42 CG HIS A 4 -4.797 -5.883 7.745 1.00 0.00 C ATOM 43 ND1 HIS A 4 -5.126 -6.282 9.017 1.00 0.00 N ATOM 44 CD2 HIS A 4 -5.338 -4.649 7.589 1.00 0.00 C ATOM 45 CE1 HIS A 4 -5.834 -5.341 9.597 1.00 0.00 C ATOM 46 NE2 HIS A 4 -5.974 -4.341 8.755 1.00 0.00 N ATOM 0 H HIS A 4 -3.089 -7.994 4.956 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.822 -5.273 5.264 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -4.801 -7.401 6.273 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.418 -7.435 7.348 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.277 -4.028 6.708 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.235 -5.382 10.599 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.477 -3.474 8.944 1.00 0.00 H new ATOM 55 N TYR A 5 -1.903 -4.133 6.325 1.00 0.00 N ATOM 56 CA TYR A 5 -0.755 -3.347 6.816 1.00 0.00 C ATOM 57 C TYR A 5 0.400 -3.382 5.833 1.00 0.00 C ATOM 58 O TYR A 5 1.473 -2.848 6.102 1.00 0.00 O ATOM 59 CB TYR A 5 -0.285 -3.734 8.230 1.00 0.00 C ATOM 60 CG TYR A 5 -1.241 -3.382 9.342 1.00 0.00 C ATOM 61 CD1 TYR A 5 -1.215 -2.121 9.928 1.00 0.00 C ATOM 62 CD2 TYR A 5 -2.146 -4.311 9.829 1.00 0.00 C ATOM 63 CE1 TYR A 5 -2.066 -1.800 10.967 1.00 0.00 C ATOM 64 CE2 TYR A 5 -3.001 -3.993 10.860 1.00 0.00 C ATOM 65 CZ TYR A 5 -2.957 -2.741 11.428 1.00 0.00 C ATOM 66 OH TYR A 5 -3.811 -2.433 12.469 1.00 0.00 O ATOM 0 H TYR A 5 -2.656 -3.550 5.960 1.00 0.00 H new ATOM 0 HA TYR A 5 -1.121 -2.323 6.895 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -0.104 -4.809 8.254 1.00 0.00 H new ATOM 0 HB3 TYR A 5 0.670 -3.246 8.425 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.518 -1.381 9.564 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.181 -5.299 9.394 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.032 -0.818 11.414 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.706 -4.726 11.223 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.375 -3.209 12.670 1.00 0.00 H new ATOM 76 N GLY A 6 0.154 -3.966 4.691 1.00 0.00 N ATOM 77 CA GLY A 6 1.136 -4.030 3.663 1.00 0.00 C ATOM 78 C GLY A 6 0.862 -2.994 2.620 1.00 0.00 C ATOM 79 O GLY A 6 -0.255 -2.434 2.584 1.00 0.00 O ATOM 0 H GLY A 6 -0.735 -4.408 4.455 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.128 -3.875 4.088 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.134 -5.021 3.210 1.00 0.00 H new ATOM 83 N GLN A 7 1.843 -2.721 1.785 1.00 0.00 N ATOM 84 CA GLN A 7 1.679 -1.778 0.704 1.00 0.00 C ATOM 85 C GLN A 7 0.730 -2.396 -0.313 1.00 0.00 C ATOM 86 O GLN A 7 0.903 -3.536 -0.697 1.00 0.00 O ATOM 87 CB GLN A 7 3.034 -1.429 0.079 1.00 0.00 C ATOM 88 CG GLN A 7 2.992 -0.335 -0.991 1.00 0.00 C ATOM 89 CD GLN A 7 4.371 -0.042 -1.547 1.00 0.00 C ATOM 90 OE1 GLN A 7 5.228 -0.916 -1.577 1.00 0.00 O ATOM 91 NE2 GLN A 7 4.603 1.166 -1.999 1.00 0.00 N ATOM 0 H GLN A 7 2.769 -3.144 1.837 1.00 0.00 H new ATOM 0 HA GLN A 7 1.258 -0.843 1.072 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.712 -1.114 0.872 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.457 -2.332 -0.362 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.331 -0.643 -1.801 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.571 0.575 -0.565 1.00 0.00 H new ATOM 0 HE21 GLN A 7 3.870 1.874 -1.961 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.517 1.398 -2.389 1.00 0.00 H new ATOM 100 N CYS A 8 -0.287 -1.665 -0.698 1.00 0.00 N ATOM 101 CA CYS A 8 -1.327 -2.228 -1.554 1.00 0.00 C ATOM 102 C CYS A 8 -1.548 -1.486 -2.858 1.00 0.00 C ATOM 103 O CYS A 8 -2.289 -1.954 -3.697 1.00 0.00 O ATOM 104 CB CYS A 8 -2.621 -2.229 -0.795 1.00 0.00 C ATOM 105 SG CYS A 8 -3.101 -0.559 -0.204 1.00 0.00 S ATOM 0 H CYS A 8 -0.425 -0.688 -0.441 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.988 -3.229 -1.820 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.411 -2.624 -1.434 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.535 -2.901 0.059 1.00 0.00 H new ATOM 110 N GLY A 9 -0.953 -0.338 -3.044 1.00 0.00 N ATOM 111 CA GLY A 9 -1.246 0.356 -4.274 1.00 0.00 C ATOM 112 C GLY A 9 -0.744 1.750 -4.316 1.00 0.00 C ATOM 113 O GLY A 9 -1.528 2.699 -4.342 1.00 0.00 O ATOM 0 H GLY A 9 -0.301 0.117 -2.405 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.812 -0.200 -5.105 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.325 0.365 -4.425 1.00 0.00 H new ATOM 117 N GLY A 10 0.541 1.887 -4.277 1.00 0.00 N ATOM 118 CA GLY A 10 1.149 3.178 -4.399 1.00 0.00 C ATOM 119 C GLY A 10 1.758 3.303 -5.756 1.00 0.00 C ATOM 120 O GLY A 10 1.817 2.299 -6.494 1.00 0.00 O ATOM 0 H GLY A 10 1.198 1.115 -4.161 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.405 3.960 -4.247 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.911 3.309 -3.631 1.00 0.00 H new ATOM 124 N ILE A 11 2.202 4.479 -6.114 1.00 0.00 N ATOM 125 CA ILE A 11 2.841 4.661 -7.396 1.00 0.00 C ATOM 126 C ILE A 11 4.184 3.940 -7.382 1.00 0.00 C ATOM 127 O ILE A 11 4.992 4.144 -6.481 1.00 0.00 O ATOM 128 CB ILE A 11 3.043 6.157 -7.755 1.00 0.00 C ATOM 129 CG1 ILE A 11 1.694 6.887 -7.756 1.00 0.00 C ATOM 130 CG2 ILE A 11 3.715 6.284 -9.127 1.00 0.00 C ATOM 131 CD1 ILE A 11 1.793 8.373 -8.029 1.00 0.00 C ATOM 0 H ILE A 11 2.135 5.321 -5.543 1.00 0.00 H new ATOM 0 HA ILE A 11 2.188 4.241 -8.161 1.00 0.00 H new ATOM 0 HB ILE A 11 3.688 6.615 -7.005 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.048 6.433 -8.508 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.212 6.738 -6.790 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.852 7.338 -9.369 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.685 5.788 -9.104 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.086 5.817 -9.885 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.796 8.813 -8.012 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.410 8.843 -7.264 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.244 8.534 -9.008 1.00 0.00 H new ATOM 143 N GLY A 12 4.379 3.056 -8.322 1.00 0.00 N ATOM 144 CA GLY A 12 5.615 2.314 -8.392 1.00 0.00 C ATOM 145 C GLY A 12 5.476 0.956 -7.755 1.00 0.00 C ATOM 146 O GLY A 12 6.427 0.175 -7.705 1.00 0.00 O ATOM 0 H GLY A 12 3.702 2.830 -9.050 1.00 0.00 H new ATOM 0 HA2 GLY A 12 5.915 2.200 -9.434 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.406 2.873 -7.892 1.00 0.00 H new ATOM 150 N TYR A 13 4.310 0.685 -7.226 1.00 0.00 N ATOM 151 CA TYR A 13 4.026 -0.593 -6.651 1.00 0.00 C ATOM 152 C TYR A 13 3.215 -1.409 -7.640 1.00 0.00 C ATOM 153 O TYR A 13 2.026 -1.146 -7.865 1.00 0.00 O ATOM 154 CB TYR A 13 3.305 -0.443 -5.307 1.00 0.00 C ATOM 155 CG TYR A 13 2.873 -1.749 -4.682 1.00 0.00 C ATOM 156 CD1 TYR A 13 1.543 -2.104 -4.663 1.00 0.00 C ATOM 157 CD2 TYR A 13 3.792 -2.628 -4.124 1.00 0.00 C ATOM 158 CE1 TYR A 13 1.129 -3.282 -4.106 1.00 0.00 C ATOM 159 CE2 TYR A 13 3.382 -3.819 -3.560 1.00 0.00 C ATOM 160 CZ TYR A 13 2.043 -4.135 -3.557 1.00 0.00 C ATOM 161 OH TYR A 13 1.616 -5.310 -3.012 1.00 0.00 O ATOM 0 H TYR A 13 3.535 1.347 -7.185 1.00 0.00 H new ATOM 0 HA TYR A 13 4.959 -1.118 -6.446 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.963 0.079 -4.612 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.426 0.187 -5.448 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.812 -1.438 -5.097 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.842 -2.376 -4.132 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.080 -3.538 -4.100 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.104 -4.495 -3.126 1.00 0.00 H new ATOM 0 HH TYR A 13 0.665 -5.436 -3.211 1.00 0.00 H new ATOM 171 N SER A 14 3.857 -2.373 -8.225 1.00 0.00 N ATOM 172 CA SER A 14 3.260 -3.200 -9.232 1.00 0.00 C ATOM 173 C SER A 14 2.833 -4.563 -8.672 1.00 0.00 C ATOM 174 O SER A 14 2.325 -5.421 -9.412 1.00 0.00 O ATOM 175 CB SER A 14 4.251 -3.345 -10.380 1.00 0.00 C ATOM 176 OG SER A 14 5.550 -3.676 -9.884 1.00 0.00 O ATOM 0 H SER A 14 4.826 -2.612 -8.014 1.00 0.00 H new ATOM 0 HA SER A 14 2.347 -2.729 -9.596 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.910 -4.120 -11.067 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.298 -2.415 -10.947 1.00 0.00 H new ATOM 0 HG SER A 14 6.173 -3.767 -10.635 1.00 0.00 H new ATOM 182 N GLY A 15 3.036 -4.752 -7.374 1.00 0.00 N ATOM 183 CA GLY A 15 2.643 -5.987 -6.709 1.00 0.00 C ATOM 184 C GLY A 15 1.132 -6.102 -6.539 1.00 0.00 C ATOM 185 O GLY A 15 0.383 -5.325 -7.132 1.00 0.00 O ATOM 0 H GLY A 15 3.472 -4.064 -6.760 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.007 -6.838 -7.285 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.121 -6.037 -5.730 1.00 0.00 H new ATOM 189 N PRO A 16 0.667 -7.074 -5.733 1.00 0.00 N ATOM 190 CA PRO A 16 -0.769 -7.288 -5.428 1.00 0.00 C ATOM 191 C PRO A 16 -1.451 -6.008 -4.928 1.00 0.00 C ATOM 192 O PRO A 16 -1.105 -5.487 -3.864 1.00 0.00 O ATOM 193 CB PRO A 16 -0.721 -8.335 -4.290 1.00 0.00 C ATOM 194 CG PRO A 16 0.694 -8.309 -3.822 1.00 0.00 C ATOM 195 CD PRO A 16 1.494 -8.068 -5.043 1.00 0.00 C ATOM 0 HA PRO A 16 -1.337 -7.597 -6.305 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.410 -8.079 -3.485 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.003 -9.325 -4.649 1.00 0.00 H new ATOM 0 HG2 PRO A 16 0.852 -7.522 -3.084 1.00 0.00 H new ATOM 0 HG3 PRO A 16 0.971 -9.251 -3.348 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.490 -7.688 -4.814 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.627 -8.974 -5.634 1.00 0.00 H new ATOM 203 N THR A 17 -2.365 -5.493 -5.706 1.00 0.00 N ATOM 204 CA THR A 17 -3.056 -4.282 -5.370 1.00 0.00 C ATOM 205 C THR A 17 -4.457 -4.556 -4.819 1.00 0.00 C ATOM 206 O THR A 17 -4.978 -3.790 -3.998 1.00 0.00 O ATOM 207 CB THR A 17 -3.124 -3.350 -6.596 1.00 0.00 C ATOM 208 OG1 THR A 17 -3.532 -4.109 -7.740 1.00 0.00 O ATOM 209 CG2 THR A 17 -1.771 -2.707 -6.879 1.00 0.00 C ATOM 0 H THR A 17 -2.651 -5.905 -6.594 1.00 0.00 H new ATOM 0 HA THR A 17 -2.492 -3.787 -4.579 1.00 0.00 H new ATOM 0 HB THR A 17 -3.843 -2.558 -6.386 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.579 -3.521 -8.523 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.853 -2.056 -7.749 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.459 -2.120 -6.015 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.033 -3.484 -7.075 1.00 0.00 H new ATOM 217 N VAL A 18 -5.068 -5.639 -5.268 1.00 0.00 N ATOM 218 CA VAL A 18 -6.391 -6.023 -4.790 1.00 0.00 C ATOM 219 C VAL A 18 -6.268 -6.581 -3.371 1.00 0.00 C ATOM 220 O VAL A 18 -5.680 -7.616 -3.182 1.00 0.00 O ATOM 221 CB VAL A 18 -7.037 -7.099 -5.714 1.00 0.00 C ATOM 222 CG1 VAL A 18 -8.426 -7.488 -5.220 1.00 0.00 C ATOM 223 CG2 VAL A 18 -7.107 -6.611 -7.156 1.00 0.00 C ATOM 0 H VAL A 18 -4.671 -6.270 -5.964 1.00 0.00 H new ATOM 0 HA VAL A 18 -7.030 -5.140 -4.798 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.402 -7.984 -5.680 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.851 -8.240 -5.885 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.353 -7.895 -4.211 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.068 -6.608 -5.210 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.562 -7.381 -7.779 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.708 -5.703 -7.204 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.101 -6.399 -7.518 1.00 0.00 H new ATOM 233 N CYS A 19 -6.799 -5.877 -2.399 1.00 0.00 N ATOM 234 CA CYS A 19 -6.710 -6.266 -0.989 1.00 0.00 C ATOM 235 C CYS A 19 -7.477 -7.539 -0.645 1.00 0.00 C ATOM 236 O CYS A 19 -8.319 -8.019 -1.413 1.00 0.00 O ATOM 237 CB CYS A 19 -7.153 -5.135 -0.068 1.00 0.00 C ATOM 238 SG CYS A 19 -5.955 -3.797 0.127 1.00 0.00 S ATOM 0 H CYS A 19 -7.312 -5.009 -2.554 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.654 -6.480 -0.825 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.083 -4.717 -0.452 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.373 -5.552 0.915 1.00 0.00 H new ATOM 243 N ALA A 20 -7.166 -8.072 0.526 1.00 0.00 N ATOM 244 CA ALA A 20 -7.766 -9.275 1.047 1.00 0.00 C ATOM 245 C ALA A 20 -9.174 -8.995 1.597 1.00 0.00 C ATOM 246 O ALA A 20 -9.620 -7.825 1.657 1.00 0.00 O ATOM 247 CB ALA A 20 -6.866 -9.844 2.137 1.00 0.00 C ATOM 0 H ALA A 20 -6.471 -7.664 1.151 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.869 -10.003 0.242 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.311 -10.755 2.538 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.887 -10.073 1.717 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.756 -9.112 2.937 1.00 0.00 H new ATOM 253 N SER A 21 -9.850 -10.042 2.017 1.00 0.00 N ATOM 254 CA SER A 21 -11.192 -9.945 2.537 1.00 0.00 C ATOM 255 C SER A 21 -11.208 -9.172 3.863 1.00 0.00 C ATOM 256 O SER A 21 -10.607 -9.599 4.850 1.00 0.00 O ATOM 257 CB SER A 21 -11.741 -11.351 2.741 1.00 0.00 C ATOM 258 OG SER A 21 -11.584 -12.129 1.558 1.00 0.00 O ATOM 0 H SER A 21 -9.478 -10.992 2.006 1.00 0.00 H new ATOM 0 HA SER A 21 -11.816 -9.402 1.827 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.223 -11.832 3.570 1.00 0.00 H new ATOM 0 HB3 SER A 21 -12.796 -11.299 3.011 1.00 0.00 H new ATOM 0 HG SER A 21 -11.941 -13.029 1.709 1.00 0.00 H new ATOM 264 N GLY A 22 -11.854 -8.030 3.861 1.00 0.00 N ATOM 265 CA GLY A 22 -11.966 -7.233 5.055 1.00 0.00 C ATOM 266 C GLY A 22 -10.909 -6.160 5.141 1.00 0.00 C ATOM 267 O GLY A 22 -10.767 -5.504 6.171 1.00 0.00 O ATOM 0 H GLY A 22 -12.311 -7.632 3.041 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.952 -6.769 5.086 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.891 -7.881 5.928 1.00 0.00 H new ATOM 271 N THR A 23 -10.169 -5.968 4.076 1.00 0.00 N ATOM 272 CA THR A 23 -9.134 -4.959 4.071 1.00 0.00 C ATOM 273 C THR A 23 -9.354 -3.961 2.937 1.00 0.00 C ATOM 274 O THR A 23 -9.909 -4.324 1.885 1.00 0.00 O ATOM 275 CB THR A 23 -7.719 -5.600 4.007 1.00 0.00 C ATOM 276 OG1 THR A 23 -7.609 -6.491 2.897 1.00 0.00 O ATOM 277 CG2 THR A 23 -7.416 -6.369 5.274 1.00 0.00 C ATOM 0 H THR A 23 -10.262 -6.493 3.206 1.00 0.00 H new ATOM 0 HA THR A 23 -9.194 -4.409 5.010 1.00 0.00 H new ATOM 0 HB THR A 23 -7.004 -4.786 3.893 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.503 -6.779 2.619 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.421 -6.808 5.204 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.455 -5.693 6.128 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.153 -7.161 5.404 1.00 0.00 H new ATOM 285 N THR A 24 -8.965 -2.725 3.154 1.00 0.00 N ATOM 286 CA THR A 24 -9.147 -1.671 2.171 1.00 0.00 C ATOM 287 C THR A 24 -7.849 -0.920 1.907 1.00 0.00 C ATOM 288 O THR A 24 -7.140 -0.557 2.836 1.00 0.00 O ATOM 289 CB THR A 24 -10.279 -0.692 2.579 1.00 0.00 C ATOM 290 OG1 THR A 24 -10.195 -0.336 3.988 1.00 0.00 O ATOM 291 CG2 THR A 24 -11.639 -1.289 2.287 1.00 0.00 C ATOM 0 H THR A 24 -8.513 -2.418 4.015 1.00 0.00 H new ATOM 0 HA THR A 24 -9.448 -2.155 1.242 1.00 0.00 H new ATOM 0 HB THR A 24 -10.150 0.213 1.986 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.288 -0.509 4.316 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.417 -0.584 2.582 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.723 -1.498 1.220 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.758 -2.216 2.848 1.00 0.00 H new ATOM 299 N CYS A 25 -7.552 -0.675 0.657 1.00 0.00 N ATOM 300 CA CYS A 25 -6.300 -0.051 0.290 1.00 0.00 C ATOM 301 C CYS A 25 -6.379 1.448 0.518 1.00 0.00 C ATOM 302 O CYS A 25 -7.205 2.140 -0.091 1.00 0.00 O ATOM 303 CB CYS A 25 -5.962 -0.352 -1.167 1.00 0.00 C ATOM 304 SG CYS A 25 -4.298 0.189 -1.671 1.00 0.00 S ATOM 0 H CYS A 25 -8.161 -0.898 -0.130 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.508 -0.459 0.917 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.050 -1.425 -1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.699 0.132 -1.807 1.00 0.00 H new ATOM 309 N GLN A 26 -5.563 1.950 1.415 1.00 0.00 N ATOM 310 CA GLN A 26 -5.580 3.330 1.745 1.00 0.00 C ATOM 311 C GLN A 26 -4.266 3.991 1.338 1.00 0.00 C ATOM 312 O GLN A 26 -3.198 3.642 1.850 1.00 0.00 O ATOM 313 CB GLN A 26 -5.824 3.495 3.249 1.00 0.00 C ATOM 314 CG GLN A 26 -7.109 2.837 3.742 1.00 0.00 C ATOM 315 CD GLN A 26 -7.498 3.250 5.148 1.00 0.00 C ATOM 316 OE1 GLN A 26 -7.233 4.369 5.583 1.00 0.00 O ATOM 317 NE2 GLN A 26 -8.098 2.355 5.888 1.00 0.00 N ATOM 0 H GLN A 26 -4.874 1.402 1.929 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.387 3.818 1.200 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.979 3.072 3.793 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.857 4.558 3.487 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.921 3.088 3.060 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.989 1.754 3.710 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.307 1.433 5.504 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.357 2.578 6.849 1.00 0.00 H new ATOM 326 N VAL A 27 -4.336 4.904 0.391 1.00 0.00 N ATOM 327 CA VAL A 27 -3.166 5.658 -0.033 1.00 0.00 C ATOM 328 C VAL A 27 -2.769 6.639 1.068 1.00 0.00 C ATOM 329 O VAL A 27 -3.562 7.518 1.450 1.00 0.00 O ATOM 330 CB VAL A 27 -3.420 6.416 -1.375 1.00 0.00 C ATOM 331 CG1 VAL A 27 -2.230 7.284 -1.754 1.00 0.00 C ATOM 332 CG2 VAL A 27 -3.697 5.432 -2.499 1.00 0.00 C ATOM 0 H VAL A 27 -5.194 5.145 -0.104 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.351 4.956 -0.210 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.289 7.057 -1.227 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.439 7.798 -2.692 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.051 8.019 -0.969 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.346 6.658 -1.872 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.872 5.978 -3.426 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.839 4.771 -2.623 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.579 4.840 -2.255 1.00 0.00 H new ATOM 342 N LEU A 28 -1.579 6.469 1.591 1.00 0.00 N ATOM 343 CA LEU A 28 -1.084 7.301 2.675 1.00 0.00 C ATOM 344 C LEU A 28 -0.196 8.393 2.118 1.00 0.00 C ATOM 345 O LEU A 28 -0.355 9.575 2.439 1.00 0.00 O ATOM 346 CB LEU A 28 -0.303 6.448 3.677 1.00 0.00 C ATOM 347 CG LEU A 28 -1.090 5.335 4.376 1.00 0.00 C ATOM 348 CD1 LEU A 28 -0.174 4.518 5.241 1.00 0.00 C ATOM 349 CD2 LEU A 28 -2.191 5.913 5.223 1.00 0.00 C ATOM 0 H LEU A 28 -0.922 5.752 1.282 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.930 7.758 3.188 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.541 5.996 3.157 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.109 7.108 4.441 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.530 4.698 3.609 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.745 3.730 5.733 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.606 4.071 4.624 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.283 5.159 5.995 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.737 5.105 5.710 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.761 6.569 5.980 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.873 6.484 4.593 1.00 0.00 H new ATOM 361 N ASN A 29 0.723 7.977 1.287 1.00 0.00 N ATOM 362 CA ASN A 29 1.660 8.846 0.604 1.00 0.00 C ATOM 363 C ASN A 29 1.470 8.540 -0.872 1.00 0.00 C ATOM 364 O ASN A 29 0.825 7.548 -1.173 1.00 0.00 O ATOM 365 CB ASN A 29 3.116 8.525 1.021 1.00 0.00 C ATOM 366 CG ASN A 29 3.419 8.698 2.500 1.00 0.00 C ATOM 367 OD1 ASN A 29 2.842 9.539 3.176 1.00 0.00 O ATOM 368 ND2 ASN A 29 4.347 7.929 3.006 1.00 0.00 N ATOM 0 H ASN A 29 0.848 6.992 1.056 1.00 0.00 H new ATOM 0 HA ASN A 29 1.485 9.895 0.844 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.339 7.496 0.739 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.790 9.165 0.451 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.607 8.022 3.988 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.811 7.236 2.419 1.00 0.00 H new ATOM 375 N PRO A 30 2.025 9.317 -1.830 1.00 0.00 N ATOM 376 CA PRO A 30 1.779 9.043 -3.242 1.00 0.00 C ATOM 377 C PRO A 30 2.344 7.686 -3.686 1.00 0.00 C ATOM 378 O PRO A 30 1.780 7.012 -4.556 1.00 0.00 O ATOM 379 CB PRO A 30 2.449 10.191 -4.003 1.00 0.00 C ATOM 380 CG PRO A 30 3.239 10.981 -3.008 1.00 0.00 C ATOM 381 CD PRO A 30 2.902 10.490 -1.624 1.00 0.00 C ATOM 0 HA PRO A 30 0.709 8.984 -3.442 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.098 9.804 -4.789 1.00 0.00 H new ATOM 0 HB3 PRO A 30 1.701 10.820 -4.487 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.306 10.870 -3.199 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.008 12.042 -3.099 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.802 10.217 -1.073 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.396 11.263 -1.045 1.00 0.00 H new ATOM 389 N TYR A 31 3.433 7.273 -3.078 1.00 0.00 N ATOM 390 CA TYR A 31 4.043 6.019 -3.437 1.00 0.00 C ATOM 391 C TYR A 31 3.726 4.944 -2.388 1.00 0.00 C ATOM 392 O TYR A 31 3.710 3.745 -2.686 1.00 0.00 O ATOM 393 CB TYR A 31 5.570 6.206 -3.631 1.00 0.00 C ATOM 394 CG TYR A 31 5.937 7.207 -4.737 1.00 0.00 C ATOM 395 CD1 TYR A 31 6.370 6.777 -5.983 1.00 0.00 C ATOM 396 CD2 TYR A 31 5.817 8.580 -4.537 1.00 0.00 C ATOM 397 CE1 TYR A 31 6.677 7.677 -6.985 1.00 0.00 C ATOM 398 CE2 TYR A 31 6.123 9.481 -5.534 1.00 0.00 C ATOM 399 CZ TYR A 31 6.548 9.024 -6.758 1.00 0.00 C ATOM 400 OH TYR A 31 6.841 9.923 -7.764 1.00 0.00 O ATOM 0 H TYR A 31 3.910 7.786 -2.337 1.00 0.00 H new ATOM 0 HA TYR A 31 3.627 5.677 -4.385 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.008 6.541 -2.691 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.018 5.240 -3.865 1.00 0.00 H new ATOM 0 HD1 TYR A 31 6.469 5.718 -6.173 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.477 8.947 -3.580 1.00 0.00 H new ATOM 0 HE1 TYR A 31 7.018 7.321 -7.946 1.00 0.00 H new ATOM 0 HE2 TYR A 31 6.029 10.542 -5.354 1.00 0.00 H new ATOM 0 HH TYR A 31 6.696 10.836 -7.439 1.00 0.00 H new ATOM 410 N TYR A 32 3.436 5.364 -1.170 1.00 0.00 N ATOM 411 CA TYR A 32 3.122 4.415 -0.112 1.00 0.00 C ATOM 412 C TYR A 32 1.624 4.351 0.177 1.00 0.00 C ATOM 413 O TYR A 32 1.032 5.308 0.673 1.00 0.00 O ATOM 414 CB TYR A 32 3.904 4.721 1.171 1.00 0.00 C ATOM 415 CG TYR A 32 3.710 3.689 2.268 1.00 0.00 C ATOM 416 CD1 TYR A 32 4.266 2.429 2.148 1.00 0.00 C ATOM 417 CD2 TYR A 32 2.983 3.976 3.423 1.00 0.00 C ATOM 418 CE1 TYR A 32 4.116 1.482 3.133 1.00 0.00 C ATOM 419 CE2 TYR A 32 2.828 3.027 4.414 1.00 0.00 C ATOM 420 CZ TYR A 32 3.397 1.784 4.265 1.00 0.00 C ATOM 421 OH TYR A 32 3.244 0.840 5.257 1.00 0.00 O ATOM 0 H TYR A 32 3.411 6.344 -0.888 1.00 0.00 H new ATOM 0 HA TYR A 32 3.431 3.435 -0.474 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.965 4.788 0.931 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.600 5.698 1.546 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.831 2.183 1.261 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.536 4.952 3.544 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.561 0.505 3.018 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.262 3.260 5.303 1.00 0.00 H new ATOM 0 HH TYR A 32 2.710 1.216 5.987 1.00 0.00 H new ATOM 431 N SER A 33 1.040 3.225 -0.081 1.00 0.00 N ATOM 432 CA SER A 33 -0.355 3.004 0.216 1.00 0.00 C ATOM 433 C SER A 33 -0.437 1.735 1.019 1.00 0.00 C ATOM 434 O SER A 33 0.167 0.743 0.631 1.00 0.00 O ATOM 435 CB SER A 33 -1.141 2.876 -1.078 1.00 0.00 C ATOM 436 OG SER A 33 -0.844 3.966 -1.936 1.00 0.00 O ATOM 0 H SER A 33 1.511 2.425 -0.505 1.00 0.00 H new ATOM 0 HA SER A 33 -0.779 3.836 0.778 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.894 1.936 -1.572 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.209 2.852 -0.863 1.00 0.00 H new ATOM 0 HG SER A 33 -1.128 3.751 -2.849 1.00 0.00 H new ATOM 442 N GLN A 34 -1.156 1.753 2.109 1.00 0.00 N ATOM 443 CA GLN A 34 -1.185 0.623 3.011 1.00 0.00 C ATOM 444 C GLN A 34 -2.601 0.064 3.083 1.00 0.00 C ATOM 445 O GLN A 34 -3.574 0.825 3.078 1.00 0.00 O ATOM 446 CB GLN A 34 -0.711 1.076 4.389 1.00 0.00 C ATOM 447 CG GLN A 34 -0.438 -0.044 5.359 1.00 0.00 C ATOM 448 CD GLN A 34 0.023 0.443 6.718 1.00 0.00 C ATOM 449 OE1 GLN A 34 -0.370 1.516 7.185 1.00 0.00 O ATOM 450 NE2 GLN A 34 0.876 -0.323 7.346 1.00 0.00 N ATOM 0 H GLN A 34 -1.735 2.541 2.399 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.523 -0.164 2.650 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.198 1.665 4.270 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.465 1.736 4.819 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.343 -0.639 5.481 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.322 -0.703 4.939 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.176 -1.203 6.926 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.241 -0.041 8.256 1.00 0.00 H new ATOM 459 N CYS A 35 -2.732 -1.243 3.099 1.00 0.00 N ATOM 460 CA CYS A 35 -4.045 -1.837 3.150 1.00 0.00 C ATOM 461 C CYS A 35 -4.516 -1.956 4.573 1.00 0.00 C ATOM 462 O CYS A 35 -3.959 -2.715 5.378 1.00 0.00 O ATOM 463 CB CYS A 35 -4.110 -3.189 2.461 1.00 0.00 C ATOM 464 SG CYS A 35 -5.792 -3.736 2.148 1.00 0.00 S ATOM 0 H CYS A 35 -1.957 -1.906 3.078 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.709 -1.169 2.602 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.569 -3.136 1.516 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.602 -3.930 3.078 1.00 0.00 H new ATOM 469 N LEU A 36 -5.509 -1.208 4.878 1.00 0.00 N ATOM 470 CA LEU A 36 -6.083 -1.155 6.163 1.00 0.00 C ATOM 471 C LEU A 36 -7.565 -1.380 5.970 1.00 0.00 C ATOM 472 O LEU A 36 -8.320 -0.401 5.867 1.00 0.00 O ATOM 473 CB LEU A 36 -5.809 0.224 6.773 1.00 0.00 C ATOM 474 CG LEU A 36 -4.330 0.630 6.866 1.00 0.00 C ATOM 475 CD1 LEU A 36 -4.202 2.096 7.207 1.00 0.00 C ATOM 476 CD2 LEU A 36 -3.608 -0.215 7.903 1.00 0.00 C ATOM 477 OXT LEU A 36 -7.970 -2.539 5.815 1.00 0.00 O ATOM 0 H LEU A 36 -5.962 -0.589 4.206 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.669 -1.904 6.838 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.336 0.973 6.182 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.237 0.249 7.775 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.868 0.458 5.894 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.147 2.365 7.268 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -4.684 2.693 6.433 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.682 2.290 8.166 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.562 0.087 7.954 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.075 -0.073 8.878 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.668 -1.266 7.622 1.00 0.00 H new TER 489 LEU A 36 HETATM 490 C1 MAN A 101 1.704 -8.214 1.802 1.00 0.00 C HETATM 491 C2 MAN A 101 2.771 -8.197 2.906 1.00 0.00 C HETATM 492 C3 MAN A 101 3.303 -6.772 3.123 1.00 0.00 C HETATM 493 C4 MAN A 101 3.718 -6.132 1.794 1.00 0.00 C HETATM 494 C5 MAN A 101 2.600 -6.236 0.757 1.00 0.00 C HETATM 495 C6 MAN A 101 3.060 -5.788 -0.609 1.00 0.00 C HETATM 496 O2 MAN A 101 3.838 -9.066 2.576 1.00 0.00 O HETATM 497 O3 MAN A 101 4.469 -6.846 3.934 1.00 0.00 O HETATM 498 O4 MAN A 101 4.034 -4.768 2.021 1.00 0.00 O HETATM 499 O5 MAN A 101 2.218 -7.626 0.612 1.00 0.00 O HETATM 500 O6 MAN A 101 3.974 -6.745 -1.148 1.00 0.00 O HETATM 0 HO6 MAN A 101 3.755 -7.636 -0.805 1.00 0.00 H new HETATM 0 HO4 MAN A 101 4.716 -4.479 1.379 1.00 0.00 H new HETATM 0 HO3 MAN A 101 4.823 -5.944 4.081 1.00 0.00 H new HETATM 0 HO2 MAN A 101 4.653 -8.772 3.034 1.00 0.00 H new HETATM 0 H62 MAN A 101 2.203 -5.675 -1.273 1.00 0.00 H new HETATM 0 H61 MAN A 101 3.540 -4.812 -0.540 1.00 0.00 H new HETATM 0 H5 MAN A 101 1.781 -5.606 1.103 1.00 0.00 H new HETATM 0 H4 MAN A 101 4.587 -6.663 1.405 1.00 0.00 H new HETATM 0 H3 MAN A 101 2.516 -6.178 3.587 1.00 0.00 H new HETATM 0 H2 MAN A 101 2.309 -8.542 3.831 1.00 0.00 H new