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 180:sc= 1.02 USER MOD Set 1.2: A 34 GLN :FLIP amide:sc= 1.16 F(o=0.62!,f=2.2) USER MOD Set 2.1: A 24 THR OG1 : rot 3:sc= 1.85 USER MOD Set 2.2: A 26 GLN : amide:sc= -0.605 K(o=1.2,f=-1.3) USER MOD Single : A 1 THR N :NH3+ -122:sc= 0.116 (180deg=-0.185) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0222 USER MOD Single : A 4 HIS : no HD1:sc= -1.83 X(o=-1.8,f=-1.6!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.52 K(o=0.52,f=-0.61) USER MOD Single : A 13 TYR OH : rot -64:sc= 0.139 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0116 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00913 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -8:sc= -1.09! USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 154:sc= 0.788 USER MOD Single : A 101 MAN O2 : rot 109:sc= 0.491 USER MOD Single : A 101 MAN O3 : rot -170:sc= -0.731 USER MOD Single : A 101 MAN O4 : rot -59:sc= 1.19 USER MOD Single : A 101 MAN O6 : rot -39:sc= 0.188 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -2.988 -11.137 -3.096 1.00 0.00 N ATOM 2 CA THR A 1 -3.736 -10.019 -2.578 1.00 0.00 C ATOM 3 C THR A 1 -2.876 -9.214 -1.629 1.00 0.00 C ATOM 4 O THR A 1 -1.852 -9.708 -1.138 1.00 0.00 O ATOM 5 CB THR A 1 -4.990 -10.526 -1.844 1.00 0.00 C ATOM 6 OG1 THR A 1 -4.605 -11.541 -0.907 1.00 0.00 O ATOM 7 CG2 THR A 1 -6.003 -11.099 -2.828 1.00 0.00 C ATOM 0 H1 THR A 1 -2.959 -11.084 -4.134 1.00 0.00 H new ATOM 0 H2 THR A 1 -2.018 -11.110 -2.721 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.446 -12.025 -2.807 1.00 0.00 H new ATOM 0 HA THR A 1 -4.040 -9.381 -3.408 1.00 0.00 H new ATOM 0 HB THR A 1 -5.455 -9.689 -1.323 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.399 -11.868 -0.434 1.00 0.00 H new ATOM 0 HG21 THR A 1 -6.880 -11.450 -2.284 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.301 -10.325 -3.536 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.554 -11.932 -3.369 1.00 0.00 H new ATOM 17 N ALA A 2 -3.250 -7.972 -1.418 1.00 0.00 N ATOM 18 CA ALA A 2 -2.565 -7.120 -0.500 1.00 0.00 C ATOM 19 C ALA A 2 -3.028 -7.439 0.899 1.00 0.00 C ATOM 20 O ALA A 2 -4.226 -7.375 1.211 1.00 0.00 O ATOM 21 CB ALA A 2 -2.800 -5.660 -0.834 1.00 0.00 C ATOM 0 H ALA A 2 -4.043 -7.532 -1.885 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.492 -7.296 -0.573 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.267 -5.033 -0.119 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.435 -5.454 -1.840 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.867 -5.442 -0.783 1.00 0.00 H new ATOM 27 N SER A 3 -2.097 -7.827 1.700 1.00 0.00 N ATOM 28 CA SER A 3 -2.324 -8.205 3.072 1.00 0.00 C ATOM 29 C SER A 3 -2.560 -6.970 3.935 1.00 0.00 C ATOM 30 O SER A 3 -2.256 -5.827 3.522 1.00 0.00 O ATOM 31 CB SER A 3 -1.107 -8.991 3.541 1.00 0.00 C ATOM 32 OG SER A 3 0.090 -8.221 3.260 1.00 0.00 O ATOM 0 H SER A 3 -1.119 -7.896 1.418 1.00 0.00 H new ATOM 0 HA SER A 3 -3.217 -8.824 3.159 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.180 -9.197 4.609 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.063 -9.955 3.033 1.00 0.00 H new ATOM 37 N HIS A 4 -3.069 -7.182 5.124 1.00 0.00 N ATOM 38 CA HIS A 4 -3.392 -6.099 6.011 1.00 0.00 C ATOM 39 C HIS A 4 -2.094 -5.458 6.484 1.00 0.00 C ATOM 40 O HIS A 4 -1.180 -6.153 6.914 1.00 0.00 O ATOM 41 CB HIS A 4 -4.229 -6.620 7.198 1.00 0.00 C ATOM 42 CG HIS A 4 -4.967 -5.559 7.957 1.00 0.00 C ATOM 43 ND1 HIS A 4 -5.667 -5.806 9.107 1.00 0.00 N ATOM 44 CD2 HIS A 4 -5.189 -4.269 7.664 1.00 0.00 C ATOM 45 CE1 HIS A 4 -6.292 -4.711 9.480 1.00 0.00 C ATOM 46 NE2 HIS A 4 -6.019 -3.761 8.615 1.00 0.00 N ATOM 0 H HIS A 4 -3.269 -8.109 5.500 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.990 -5.349 5.494 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -4.949 -7.348 6.825 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.569 -7.148 7.887 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.781 -3.729 6.822 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.923 -4.610 10.351 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.370 -2.804 8.650 1.00 0.00 H new ATOM 55 N TYR A 5 -2.015 -4.138 6.331 1.00 0.00 N ATOM 56 CA TYR A 5 -0.850 -3.306 6.692 1.00 0.00 C ATOM 57 C TYR A 5 0.282 -3.430 5.678 1.00 0.00 C ATOM 58 O TYR A 5 1.355 -2.876 5.871 1.00 0.00 O ATOM 59 CB TYR A 5 -0.343 -3.533 8.128 1.00 0.00 C ATOM 60 CG TYR A 5 -1.370 -3.263 9.199 1.00 0.00 C ATOM 61 CD1 TYR A 5 -2.062 -4.305 9.793 1.00 0.00 C ATOM 62 CD2 TYR A 5 -1.651 -1.972 9.608 1.00 0.00 C ATOM 63 CE1 TYR A 5 -3.003 -4.069 10.763 1.00 0.00 C ATOM 64 CE2 TYR A 5 -2.595 -1.728 10.581 1.00 0.00 C ATOM 65 CZ TYR A 5 -3.267 -2.783 11.153 1.00 0.00 C ATOM 66 OH TYR A 5 -4.213 -2.549 12.116 1.00 0.00 O ATOM 0 H TYR A 5 -2.782 -3.591 5.940 1.00 0.00 H new ATOM 0 HA TYR A 5 -1.216 -2.280 6.662 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -0.000 -4.564 8.221 1.00 0.00 H new ATOM 0 HB3 TYR A 5 0.522 -2.893 8.301 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.857 -5.321 9.488 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.123 -1.144 9.158 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.533 -4.893 11.217 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.806 -0.716 10.892 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.281 -1.585 12.281 1.00 0.00 H new ATOM 76 N GLY A 6 0.025 -4.117 4.591 1.00 0.00 N ATOM 77 CA GLY A 6 1.010 -4.220 3.549 1.00 0.00 C ATOM 78 C GLY A 6 0.794 -3.134 2.529 1.00 0.00 C ATOM 79 O GLY A 6 -0.280 -2.483 2.531 1.00 0.00 O ATOM 0 H GLY A 6 -0.850 -4.608 4.408 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.011 -4.138 3.973 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.945 -5.198 3.071 1.00 0.00 H new ATOM 83 N GLN A 7 1.783 -2.905 1.683 1.00 0.00 N ATOM 84 CA GLN A 7 1.664 -1.923 0.627 1.00 0.00 C ATOM 85 C GLN A 7 0.739 -2.481 -0.426 1.00 0.00 C ATOM 86 O GLN A 7 0.985 -3.537 -0.969 1.00 0.00 O ATOM 87 CB GLN A 7 3.036 -1.569 0.032 1.00 0.00 C ATOM 88 CG GLN A 7 3.000 -0.514 -1.079 1.00 0.00 C ATOM 89 CD GLN A 7 4.398 -0.111 -1.537 1.00 0.00 C ATOM 90 OE1 GLN A 7 5.333 -0.901 -1.478 1.00 0.00 O ATOM 91 NE2 GLN A 7 4.553 1.100 -2.002 1.00 0.00 N ATOM 0 H GLN A 7 2.680 -3.390 1.710 1.00 0.00 H new ATOM 0 HA GLN A 7 1.254 -0.997 1.029 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.683 -1.211 0.833 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.491 -2.477 -0.363 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.439 -0.903 -1.929 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.468 0.368 -0.723 1.00 0.00 H new ATOM 0 HE21 GLN A 7 3.758 1.737 -2.040 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.469 1.408 -2.327 1.00 0.00 H new ATOM 100 N CYS A 8 -0.326 -1.796 -0.670 1.00 0.00 N ATOM 101 CA CYS A 8 -1.331 -2.288 -1.575 1.00 0.00 C ATOM 102 C CYS A 8 -1.258 -1.659 -2.950 1.00 0.00 C ATOM 103 O CYS A 8 -1.421 -2.335 -3.937 1.00 0.00 O ATOM 104 CB CYS A 8 -2.702 -2.065 -0.975 1.00 0.00 C ATOM 105 SG CYS A 8 -3.024 -0.324 -0.532 1.00 0.00 S ATOM 0 H CYS A 8 -0.532 -0.887 -0.257 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.143 -3.353 -1.713 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.460 -2.398 -1.684 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.806 -2.684 -0.084 1.00 0.00 H new ATOM 110 N GLY A 9 -0.981 -0.377 -3.029 1.00 0.00 N ATOM 111 CA GLY A 9 -1.055 0.248 -4.321 1.00 0.00 C ATOM 112 C GLY A 9 -0.582 1.654 -4.336 1.00 0.00 C ATOM 113 O GLY A 9 -1.383 2.582 -4.355 1.00 0.00 O ATOM 0 H GLY A 9 -0.715 0.227 -2.251 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.463 -0.332 -5.029 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.087 0.218 -4.670 1.00 0.00 H new ATOM 117 N GLY A 10 0.690 1.829 -4.285 1.00 0.00 N ATOM 118 CA GLY A 10 1.241 3.149 -4.380 1.00 0.00 C ATOM 119 C GLY A 10 1.848 3.328 -5.732 1.00 0.00 C ATOM 120 O GLY A 10 1.991 2.337 -6.466 1.00 0.00 O ATOM 0 H GLY A 10 1.375 1.081 -4.178 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.463 3.894 -4.215 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.994 3.299 -3.607 1.00 0.00 H new ATOM 124 N ILE A 11 2.207 4.541 -6.083 1.00 0.00 N ATOM 125 CA ILE A 11 2.814 4.811 -7.382 1.00 0.00 C ATOM 126 C ILE A 11 4.130 4.039 -7.513 1.00 0.00 C ATOM 127 O ILE A 11 4.966 4.062 -6.608 1.00 0.00 O ATOM 128 CB ILE A 11 3.050 6.336 -7.613 1.00 0.00 C ATOM 129 CG1 ILE A 11 1.708 7.093 -7.588 1.00 0.00 C ATOM 130 CG2 ILE A 11 3.775 6.578 -8.941 1.00 0.00 C ATOM 131 CD1 ILE A 11 1.841 8.601 -7.715 1.00 0.00 C ATOM 0 H ILE A 11 2.092 5.364 -5.491 1.00 0.00 H new ATOM 0 HA ILE A 11 2.118 4.474 -8.150 1.00 0.00 H new ATOM 0 HB ILE A 11 3.680 6.713 -6.807 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.081 6.725 -8.400 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.191 6.862 -6.657 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.929 7.648 -9.082 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.740 6.071 -8.926 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.172 6.187 -9.761 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.851 9.057 -7.689 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.439 8.984 -6.889 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.328 8.845 -8.659 1.00 0.00 H new ATOM 143 N GLY A 12 4.261 3.294 -8.589 1.00 0.00 N ATOM 144 CA GLY A 12 5.452 2.520 -8.824 1.00 0.00 C ATOM 145 C GLY A 12 5.309 1.097 -8.342 1.00 0.00 C ATOM 146 O GLY A 12 6.015 0.202 -8.804 1.00 0.00 O ATOM 0 H GLY A 12 3.551 3.210 -9.316 1.00 0.00 H new ATOM 0 HA2 GLY A 12 5.679 2.520 -9.890 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.295 2.991 -8.318 1.00 0.00 H new ATOM 150 N TYR A 13 4.386 0.878 -7.430 1.00 0.00 N ATOM 151 CA TYR A 13 4.174 -0.429 -6.871 1.00 0.00 C ATOM 152 C TYR A 13 3.358 -1.274 -7.833 1.00 0.00 C ATOM 153 O TYR A 13 2.208 -0.950 -8.148 1.00 0.00 O ATOM 154 CB TYR A 13 3.510 -0.329 -5.486 1.00 0.00 C ATOM 155 CG TYR A 13 3.237 -1.659 -4.807 1.00 0.00 C ATOM 156 CD1 TYR A 13 1.945 -2.136 -4.682 1.00 0.00 C ATOM 157 CD2 TYR A 13 4.269 -2.428 -4.289 1.00 0.00 C ATOM 158 CE1 TYR A 13 1.684 -3.335 -4.062 1.00 0.00 C ATOM 159 CE2 TYR A 13 4.015 -3.635 -3.664 1.00 0.00 C ATOM 160 CZ TYR A 13 2.717 -4.080 -3.552 1.00 0.00 C ATOM 161 OH TYR A 13 2.448 -5.291 -2.948 1.00 0.00 O ATOM 0 H TYR A 13 3.767 1.600 -7.061 1.00 0.00 H new ATOM 0 HA TYR A 13 5.137 -0.919 -6.727 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.149 0.269 -4.836 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.568 0.209 -5.590 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.125 -1.556 -5.079 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.287 -2.078 -4.375 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.668 -3.690 -3.977 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.828 -4.224 -3.267 1.00 0.00 H new ATOM 0 HH TYR A 13 1.911 -5.142 -2.142 1.00 0.00 H new ATOM 171 N SER A 14 3.963 -2.334 -8.306 1.00 0.00 N ATOM 172 CA SER A 14 3.346 -3.220 -9.270 1.00 0.00 C ATOM 173 C SER A 14 2.939 -4.549 -8.621 1.00 0.00 C ATOM 174 O SER A 14 2.671 -5.548 -9.301 1.00 0.00 O ATOM 175 CB SER A 14 4.313 -3.423 -10.433 1.00 0.00 C ATOM 176 OG SER A 14 5.632 -3.697 -9.955 1.00 0.00 O ATOM 0 H SER A 14 4.906 -2.612 -8.033 1.00 0.00 H new ATOM 0 HA SER A 14 2.427 -2.772 -9.648 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.969 -4.247 -11.058 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.327 -2.532 -11.060 1.00 0.00 H new ATOM 0 HG SER A 14 6.236 -3.826 -10.716 1.00 0.00 H new ATOM 182 N GLY A 15 2.869 -4.538 -7.304 1.00 0.00 N ATOM 183 CA GLY A 15 2.467 -5.710 -6.573 1.00 0.00 C ATOM 184 C GLY A 15 0.965 -5.842 -6.528 1.00 0.00 C ATOM 185 O GLY A 15 0.258 -5.037 -7.144 1.00 0.00 O ATOM 0 H GLY A 15 3.086 -3.728 -6.724 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.898 -6.597 -7.038 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.860 -5.660 -5.558 1.00 0.00 H new ATOM 189 N PRO A 16 0.462 -6.848 -5.819 1.00 0.00 N ATOM 190 CA PRO A 16 -0.980 -7.087 -5.633 1.00 0.00 C ATOM 191 C PRO A 16 -1.716 -5.858 -5.083 1.00 0.00 C ATOM 192 O PRO A 16 -1.496 -5.458 -3.940 1.00 0.00 O ATOM 193 CB PRO A 16 -1.003 -8.214 -4.584 1.00 0.00 C ATOM 194 CG PRO A 16 0.376 -8.203 -4.004 1.00 0.00 C ATOM 195 CD PRO A 16 1.250 -7.878 -5.141 1.00 0.00 C ATOM 0 HA PRO A 16 -1.478 -7.325 -6.573 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.758 -8.031 -3.820 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.236 -9.177 -5.039 1.00 0.00 H new ATOM 0 HG2 PRO A 16 0.467 -7.463 -3.209 1.00 0.00 H new ATOM 0 HG3 PRO A 16 0.632 -9.170 -3.570 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.223 -7.507 -4.819 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.434 -8.742 -5.779 1.00 0.00 H new ATOM 203 N THR A 17 -2.555 -5.261 -5.903 1.00 0.00 N ATOM 204 CA THR A 17 -3.309 -4.098 -5.501 1.00 0.00 C ATOM 205 C THR A 17 -4.644 -4.477 -4.861 1.00 0.00 C ATOM 206 O THR A 17 -5.225 -3.703 -4.088 1.00 0.00 O ATOM 207 CB THR A 17 -3.530 -3.141 -6.690 1.00 0.00 C ATOM 208 OG1 THR A 17 -4.008 -3.883 -7.830 1.00 0.00 O ATOM 209 CG2 THR A 17 -2.242 -2.418 -7.057 1.00 0.00 C ATOM 0 H THR A 17 -2.731 -5.567 -6.860 1.00 0.00 H new ATOM 0 HA THR A 17 -2.718 -3.580 -4.746 1.00 0.00 H new ATOM 0 HB THR A 17 -4.271 -2.398 -6.396 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.149 -3.271 -8.583 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.427 -1.750 -7.898 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.894 -1.838 -6.202 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.481 -3.148 -7.334 1.00 0.00 H new ATOM 217 N VAL A 18 -5.132 -5.661 -5.179 1.00 0.00 N ATOM 218 CA VAL A 18 -6.382 -6.134 -4.623 1.00 0.00 C ATOM 219 C VAL A 18 -6.130 -6.657 -3.223 1.00 0.00 C ATOM 220 O VAL A 18 -5.349 -7.572 -3.044 1.00 0.00 O ATOM 221 CB VAL A 18 -7.014 -7.260 -5.490 1.00 0.00 C ATOM 222 CG1 VAL A 18 -8.344 -7.722 -4.903 1.00 0.00 C ATOM 223 CG2 VAL A 18 -7.204 -6.792 -6.922 1.00 0.00 C ATOM 0 H VAL A 18 -4.680 -6.312 -5.821 1.00 0.00 H new ATOM 0 HA VAL A 18 -7.083 -5.299 -4.603 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.328 -8.107 -5.489 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.764 -8.509 -5.529 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.183 -8.106 -3.896 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.036 -6.881 -4.865 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.647 -7.595 -7.511 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.863 -5.924 -6.937 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.238 -6.521 -7.347 1.00 0.00 H new ATOM 233 N CYS A 19 -6.757 -6.056 -2.254 1.00 0.00 N ATOM 234 CA CYS A 19 -6.611 -6.442 -0.860 1.00 0.00 C ATOM 235 C CYS A 19 -7.325 -7.740 -0.526 1.00 0.00 C ATOM 236 O CYS A 19 -8.076 -8.291 -1.341 1.00 0.00 O ATOM 237 CB CYS A 19 -7.114 -5.344 0.058 1.00 0.00 C ATOM 238 SG CYS A 19 -6.035 -3.902 0.193 1.00 0.00 S ATOM 0 H CYS A 19 -7.394 -5.273 -2.400 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.544 -6.601 -0.702 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.091 -5.015 -0.296 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.260 -5.763 1.054 1.00 0.00 H new ATOM 243 N ALA A 20 -7.078 -8.223 0.672 1.00 0.00 N ATOM 244 CA ALA A 20 -7.706 -9.415 1.191 1.00 0.00 C ATOM 245 C ALA A 20 -9.125 -9.085 1.678 1.00 0.00 C ATOM 246 O ALA A 20 -9.579 -7.925 1.577 1.00 0.00 O ATOM 247 CB ALA A 20 -6.865 -9.983 2.327 1.00 0.00 C ATOM 0 H ALA A 20 -6.423 -7.790 1.323 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.777 -10.164 0.402 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.341 -10.883 2.717 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.871 -10.231 1.955 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.781 -9.243 3.123 1.00 0.00 H new ATOM 253 N SER A 21 -9.817 -10.069 2.190 1.00 0.00 N ATOM 254 CA SER A 21 -11.165 -9.887 2.663 1.00 0.00 C ATOM 255 C SER A 21 -11.164 -9.049 3.952 1.00 0.00 C ATOM 256 O SER A 21 -10.515 -9.416 4.932 1.00 0.00 O ATOM 257 CB SER A 21 -11.776 -11.263 2.922 1.00 0.00 C ATOM 258 OG SER A 21 -11.589 -12.116 1.787 1.00 0.00 O ATOM 0 H SER A 21 -9.462 -11.020 2.291 1.00 0.00 H new ATOM 0 HA SER A 21 -11.755 -9.357 1.916 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.315 -11.712 3.802 1.00 0.00 H new ATOM 0 HB3 SER A 21 -12.840 -11.161 3.136 1.00 0.00 H new ATOM 0 HG SER A 21 -11.984 -12.994 1.969 1.00 0.00 H new ATOM 264 N GLY A 22 -11.830 -7.907 3.925 1.00 0.00 N ATOM 265 CA GLY A 22 -11.931 -7.107 5.119 1.00 0.00 C ATOM 266 C GLY A 22 -10.854 -6.065 5.217 1.00 0.00 C ATOM 267 O GLY A 22 -10.554 -5.571 6.309 1.00 0.00 O ATOM 0 H GLY A 22 -12.298 -7.524 3.104 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.905 -6.619 5.142 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.880 -7.758 5.992 1.00 0.00 H new ATOM 271 N THR A 23 -10.254 -5.737 4.098 1.00 0.00 N ATOM 272 CA THR A 23 -9.207 -4.746 4.066 1.00 0.00 C ATOM 273 C THR A 23 -9.400 -3.808 2.862 1.00 0.00 C ATOM 274 O THR A 23 -9.959 -4.221 1.826 1.00 0.00 O ATOM 275 CB THR A 23 -7.797 -5.411 4.048 1.00 0.00 C ATOM 276 OG1 THR A 23 -7.731 -6.434 3.047 1.00 0.00 O ATOM 277 CG2 THR A 23 -7.434 -6.012 5.399 1.00 0.00 C ATOM 0 H THR A 23 -10.476 -6.146 3.190 1.00 0.00 H new ATOM 0 HA THR A 23 -9.269 -4.151 4.977 1.00 0.00 H new ATOM 0 HB THR A 23 -7.081 -4.623 3.817 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.624 -6.584 2.673 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.444 -6.465 5.342 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.431 -5.229 6.157 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.166 -6.774 5.667 1.00 0.00 H new ATOM 285 N THR A 24 -8.998 -2.562 3.010 1.00 0.00 N ATOM 286 CA THR A 24 -9.126 -1.567 1.967 1.00 0.00 C ATOM 287 C THR A 24 -7.787 -0.886 1.690 1.00 0.00 C ATOM 288 O THR A 24 -7.071 -0.515 2.619 1.00 0.00 O ATOM 289 CB THR A 24 -10.178 -0.491 2.341 1.00 0.00 C ATOM 290 OG1 THR A 24 -9.982 -0.028 3.694 1.00 0.00 O ATOM 291 CG2 THR A 24 -11.586 -1.011 2.181 1.00 0.00 C ATOM 0 H THR A 24 -8.569 -2.209 3.866 1.00 0.00 H new ATOM 0 HA THR A 24 -9.456 -2.088 1.068 1.00 0.00 H new ATOM 0 HB THR A 24 -10.040 0.344 1.654 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.188 -0.458 4.075 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.296 -0.229 2.452 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.749 -1.306 1.144 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.731 -1.874 2.831 1.00 0.00 H new ATOM 299 N CYS A 25 -7.454 -0.734 0.437 1.00 0.00 N ATOM 300 CA CYS A 25 -6.221 -0.087 0.040 1.00 0.00 C ATOM 301 C CYS A 25 -6.346 1.418 0.225 1.00 0.00 C ATOM 302 O CYS A 25 -7.139 2.071 -0.460 1.00 0.00 O ATOM 303 CB CYS A 25 -5.890 -0.411 -1.417 1.00 0.00 C ATOM 304 SG CYS A 25 -4.305 0.288 -1.969 1.00 0.00 S ATOM 0 H CYS A 25 -8.027 -1.054 -0.343 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.412 -0.460 0.668 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.866 -1.493 -1.544 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.688 -0.033 -2.056 1.00 0.00 H new ATOM 309 N GLN A 26 -5.602 1.965 1.155 1.00 0.00 N ATOM 310 CA GLN A 26 -5.666 3.357 1.450 1.00 0.00 C ATOM 311 C GLN A 26 -4.320 4.018 1.202 1.00 0.00 C ATOM 312 O GLN A 26 -3.283 3.558 1.695 1.00 0.00 O ATOM 313 CB GLN A 26 -6.110 3.532 2.889 1.00 0.00 C ATOM 314 CG GLN A 26 -7.490 2.946 3.154 1.00 0.00 C ATOM 315 CD GLN A 26 -7.949 3.084 4.582 1.00 0.00 C ATOM 316 OE1 GLN A 26 -7.597 4.033 5.287 1.00 0.00 O ATOM 317 NE2 GLN A 26 -8.763 2.161 5.020 1.00 0.00 N ATOM 0 H GLN A 26 -4.935 1.446 1.726 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.389 3.841 0.794 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.385 3.056 3.549 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.117 4.594 3.136 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.213 3.436 2.502 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.483 1.890 2.886 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.034 1.389 4.411 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.127 2.212 5.971 1.00 0.00 H new ATOM 326 N VAL A 27 -4.338 5.069 0.425 1.00 0.00 N ATOM 327 CA VAL A 27 -3.139 5.811 0.085 1.00 0.00 C ATOM 328 C VAL A 27 -2.694 6.640 1.287 1.00 0.00 C ATOM 329 O VAL A 27 -3.475 7.441 1.819 1.00 0.00 O ATOM 330 CB VAL A 27 -3.394 6.744 -1.139 1.00 0.00 C ATOM 331 CG1 VAL A 27 -2.162 7.559 -1.492 1.00 0.00 C ATOM 332 CG2 VAL A 27 -3.854 5.938 -2.349 1.00 0.00 C ATOM 0 H VAL A 27 -5.189 5.442 0.004 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.354 5.103 -0.182 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.185 7.438 -0.855 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.380 8.196 -2.349 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.880 8.180 -0.641 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.340 6.887 -1.739 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.026 6.610 -3.190 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.086 5.212 -2.616 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.780 5.415 -2.108 1.00 0.00 H new ATOM 342 N LEU A 28 -1.479 6.418 1.743 1.00 0.00 N ATOM 343 CA LEU A 28 -0.932 7.167 2.867 1.00 0.00 C ATOM 344 C LEU A 28 0.013 8.234 2.351 1.00 0.00 C ATOM 345 O LEU A 28 0.080 9.341 2.875 1.00 0.00 O ATOM 346 CB LEU A 28 -0.191 6.237 3.829 1.00 0.00 C ATOM 347 CG LEU A 28 -1.028 5.153 4.516 1.00 0.00 C ATOM 348 CD1 LEU A 28 -0.142 4.270 5.346 1.00 0.00 C ATOM 349 CD2 LEU A 28 -2.092 5.763 5.397 1.00 0.00 C ATOM 0 H LEU A 28 -0.844 5.721 1.353 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.754 7.636 3.408 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.614 5.749 3.279 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.276 6.848 4.602 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.515 4.563 3.740 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.745 3.502 5.831 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.602 3.796 4.706 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.361 4.869 6.105 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.670 4.970 5.871 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.621 6.377 6.164 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.754 6.383 4.792 1.00 0.00 H new ATOM 361 N ASN A 29 0.737 7.882 1.329 1.00 0.00 N ATOM 362 CA ASN A 29 1.671 8.753 0.645 1.00 0.00 C ATOM 363 C ASN A 29 1.534 8.394 -0.813 1.00 0.00 C ATOM 364 O ASN A 29 0.947 7.365 -1.087 1.00 0.00 O ATOM 365 CB ASN A 29 3.123 8.505 1.116 1.00 0.00 C ATOM 366 CG ASN A 29 3.374 8.838 2.569 1.00 0.00 C ATOM 367 OD1 ASN A 29 3.668 9.984 2.911 1.00 0.00 O ATOM 368 ND2 ASN A 29 3.307 7.851 3.427 1.00 0.00 N ATOM 0 H ASN A 29 0.697 6.945 0.927 1.00 0.00 H new ATOM 0 HA ASN A 29 1.457 9.803 0.845 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.373 7.457 0.948 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.798 9.097 0.498 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.501 8.019 4.414 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.060 6.914 3.108 1.00 0.00 H new ATOM 375 N PRO A 30 2.070 9.174 -1.780 1.00 0.00 N ATOM 376 CA PRO A 30 1.857 8.860 -3.187 1.00 0.00 C ATOM 377 C PRO A 30 2.432 7.501 -3.583 1.00 0.00 C ATOM 378 O PRO A 30 1.880 6.806 -4.433 1.00 0.00 O ATOM 379 CB PRO A 30 2.535 9.980 -3.970 1.00 0.00 C ATOM 380 CG PRO A 30 3.172 10.901 -2.975 1.00 0.00 C ATOM 381 CD PRO A 30 2.899 10.379 -1.588 1.00 0.00 C ATOM 0 HA PRO A 30 0.790 8.794 -3.400 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.283 9.574 -4.651 1.00 0.00 H new ATOM 0 HB3 PRO A 30 1.808 10.517 -4.579 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.246 10.962 -3.151 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.773 11.909 -3.084 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.827 10.139 -1.069 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.378 11.122 -0.984 1.00 0.00 H new ATOM 389 N TYR A 31 3.519 7.099 -2.957 1.00 0.00 N ATOM 390 CA TYR A 31 4.100 5.828 -3.306 1.00 0.00 C ATOM 391 C TYR A 31 3.714 4.763 -2.295 1.00 0.00 C ATOM 392 O TYR A 31 3.641 3.583 -2.624 1.00 0.00 O ATOM 393 CB TYR A 31 5.624 5.936 -3.401 1.00 0.00 C ATOM 394 CG TYR A 31 6.092 7.032 -4.328 1.00 0.00 C ATOM 395 CD1 TYR A 31 6.040 6.874 -5.701 1.00 0.00 C ATOM 396 CD2 TYR A 31 6.578 8.228 -3.825 1.00 0.00 C ATOM 397 CE1 TYR A 31 6.457 7.872 -6.550 1.00 0.00 C ATOM 398 CE2 TYR A 31 6.998 9.232 -4.664 1.00 0.00 C ATOM 399 CZ TYR A 31 6.934 9.051 -6.031 1.00 0.00 C ATOM 400 OH TYR A 31 7.363 10.057 -6.884 1.00 0.00 O ATOM 0 H TYR A 31 4.003 7.619 -2.225 1.00 0.00 H new ATOM 0 HA TYR A 31 3.710 5.538 -4.282 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.031 6.114 -2.406 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.027 4.983 -3.744 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.665 5.949 -6.114 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.628 8.374 -2.756 1.00 0.00 H new ATOM 0 HE1 TYR A 31 6.410 7.730 -7.620 1.00 0.00 H new ATOM 0 HE2 TYR A 31 7.376 10.158 -4.256 1.00 0.00 H new ATOM 0 HH TYR A 31 7.669 10.824 -6.357 1.00 0.00 H new ATOM 410 N TYR A 32 3.422 5.162 -1.084 1.00 0.00 N ATOM 411 CA TYR A 32 3.046 4.204 -0.088 1.00 0.00 C ATOM 412 C TYR A 32 1.548 4.211 0.165 1.00 0.00 C ATOM 413 O TYR A 32 0.991 5.172 0.706 1.00 0.00 O ATOM 414 CB TYR A 32 3.820 4.434 1.203 1.00 0.00 C ATOM 415 CG TYR A 32 3.661 3.338 2.235 1.00 0.00 C ATOM 416 CD1 TYR A 32 2.860 3.512 3.349 1.00 0.00 C ATOM 417 CD2 TYR A 32 4.329 2.132 2.095 1.00 0.00 C ATOM 418 CE1 TYR A 32 2.732 2.521 4.301 1.00 0.00 C ATOM 419 CE2 TYR A 32 4.204 1.132 3.033 1.00 0.00 C ATOM 420 CZ TYR A 32 3.406 1.331 4.139 1.00 0.00 C ATOM 421 OH TYR A 32 3.291 0.335 5.098 1.00 0.00 O ATOM 0 H TYR A 32 3.438 6.132 -0.770 1.00 0.00 H new ATOM 0 HA TYR A 32 3.304 3.216 -0.470 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.878 4.539 0.963 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.497 5.378 1.642 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.324 4.441 3.476 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.960 1.973 1.233 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.107 2.678 5.168 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.728 0.197 2.903 1.00 0.00 H new ATOM 0 HH TYR A 32 3.829 -0.440 4.831 1.00 0.00 H new ATOM 431 N SER A 33 0.922 3.143 -0.171 1.00 0.00 N ATOM 432 CA SER A 33 -0.462 2.952 0.118 1.00 0.00 C ATOM 433 C SER A 33 -0.544 1.687 0.906 1.00 0.00 C ATOM 434 O SER A 33 0.096 0.700 0.539 1.00 0.00 O ATOM 435 CB SER A 33 -1.274 2.857 -1.167 1.00 0.00 C ATOM 436 OG SER A 33 -1.025 3.983 -1.980 1.00 0.00 O ATOM 0 H SER A 33 1.358 2.362 -0.662 1.00 0.00 H new ATOM 0 HA SER A 33 -0.875 3.791 0.678 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.014 1.945 -1.705 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.337 2.796 -0.932 1.00 0.00 H new ATOM 0 HG SER A 33 -1.189 3.752 -2.918 1.00 0.00 H new ATOM 442 N GLN A 34 -1.275 1.698 1.966 1.00 0.00 N ATOM 443 CA GLN A 34 -1.311 0.579 2.851 1.00 0.00 C ATOM 444 C GLN A 34 -2.715 0.056 2.938 1.00 0.00 C ATOM 445 O GLN A 34 -3.673 0.825 2.891 1.00 0.00 O ATOM 446 CB GLN A 34 -0.805 1.001 4.221 1.00 0.00 C ATOM 447 CG GLN A 34 -0.641 -0.128 5.202 1.00 0.00 C ATOM 448 CD GLN A 34 -0.082 0.333 6.520 1.00 0.00 C ATOM 449 OE1 GLN A 34 -0.934 0.629 7.445 1.00 0.00 O flip ATOM 450 NE2 GLN A 34 1.125 0.389 6.703 1.00 0.00 N flip ATOM 0 H GLN A 34 -1.866 2.481 2.247 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.668 -0.216 2.473 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.155 1.503 4.101 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.497 1.732 4.640 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.607 -0.605 5.367 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.019 -0.883 4.775 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.767 0.148 5.948 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.490 0.677 7.611 1.00 0.00 H new ATOM 459 N CYS A 35 -2.850 -1.226 3.018 1.00 0.00 N ATOM 460 CA CYS A 35 -4.144 -1.802 3.103 1.00 0.00 C ATOM 461 C CYS A 35 -4.597 -1.861 4.553 1.00 0.00 C ATOM 462 O CYS A 35 -3.953 -2.501 5.398 1.00 0.00 O ATOM 463 CB CYS A 35 -4.174 -3.179 2.477 1.00 0.00 C ATOM 464 SG CYS A 35 -5.840 -3.773 2.203 1.00 0.00 S ATOM 0 H CYS A 35 -2.078 -1.892 3.026 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.835 -1.170 2.545 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.640 -3.154 1.527 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.644 -3.879 3.122 1.00 0.00 H new ATOM 469 N LEU A 36 -5.668 -1.189 4.833 1.00 0.00 N ATOM 470 CA LEU A 36 -6.240 -1.119 6.139 1.00 0.00 C ATOM 471 C LEU A 36 -7.582 -1.789 6.119 1.00 0.00 C ATOM 472 O LEU A 36 -7.752 -2.799 6.805 1.00 0.00 O ATOM 473 CB LEU A 36 -6.360 0.332 6.611 1.00 0.00 C ATOM 474 CG LEU A 36 -5.042 1.064 6.869 1.00 0.00 C ATOM 475 CD1 LEU A 36 -5.299 2.522 7.208 1.00 0.00 C ATOM 476 CD2 LEU A 36 -4.289 0.393 8.002 1.00 0.00 C ATOM 477 OXT LEU A 36 -8.458 -1.357 5.350 1.00 0.00 O ATOM 0 H LEU A 36 -6.186 -0.656 4.134 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.588 -1.634 6.845 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.923 0.891 5.864 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.947 0.347 7.529 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.438 1.020 5.963 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -4.350 3.026 7.388 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.814 3.004 6.377 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.918 2.584 8.103 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.352 0.921 8.179 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.896 0.418 8.907 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.077 -0.642 7.735 1.00 0.00 H new TER 489 LEU A 36 HETATM 490 C1 MAN A 101 1.266 -8.967 3.335 1.00 0.00 C HETATM 491 C2 MAN A 101 2.508 -8.043 3.146 1.00 0.00 C HETATM 492 C3 MAN A 101 2.920 -7.925 1.649 1.00 0.00 C HETATM 493 C4 MAN A 101 1.725 -8.170 0.727 1.00 0.00 C HETATM 494 C5 MAN A 101 1.159 -9.596 0.964 1.00 0.00 C HETATM 495 C6 MAN A 101 1.885 -10.630 0.132 1.00 0.00 C HETATM 496 O2 MAN A 101 3.597 -8.605 3.863 1.00 0.00 O HETATM 497 O3 MAN A 101 3.951 -8.859 1.368 1.00 0.00 O HETATM 498 O4 MAN A 101 0.723 -7.181 0.901 1.00 0.00 O HETATM 499 O5 MAN A 101 1.318 -10.019 2.375 1.00 0.00 O HETATM 500 O6 MAN A 101 1.564 -11.953 0.555 1.00 0.00 O HETATM 0 HO6 MAN A 101 1.510 -11.980 1.533 1.00 0.00 H new HETATM 0 HO4 MAN A 101 0.418 -7.185 1.832 1.00 0.00 H new HETATM 0 HO3 MAN A 101 4.320 -8.681 0.478 1.00 0.00 H new HETATM 0 HO2 MAN A 101 4.258 -8.958 3.231 1.00 0.00 H new HETATM 0 H62 MAN A 101 1.619 -10.507 -0.918 1.00 0.00 H new HETATM 0 H61 MAN A 101 2.961 -10.472 0.209 1.00 0.00 H new HETATM 0 H5 MAN A 101 0.106 -9.540 0.688 1.00 0.00 H new HETATM 0 H4 MAN A 101 2.065 -8.098 -0.306 1.00 0.00 H new HETATM 0 H3 MAN A 101 3.282 -6.913 1.467 1.00 0.00 H new HETATM 0 H2 MAN A 101 2.252 -7.049 3.511 1.00 0.00 H new