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 -128:sc= 0.944 USER MOD Set 1.2: A 101 MAN O4 : rot 161:sc= 1.05 USER MOD Set 2.1: A 32 TYR OH : rot -148:sc= 1.2 USER MOD Set 2.2: A 34 GLN : amide:sc= -0.836! K(o=0.37!,f=1.4) USER MOD Set 3.1: A 24 THR OG1 : rot 27:sc= 1.22 USER MOD Set 3.2: A 26 GLN : amide:sc= -1.29 K(o=-0.066,f=-0.78) USER MOD Single : A 1 THR N :NH3+ -131:sc= 0.107 (180deg=-0.125) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0466 USER MOD Single : A 4 HIS : no HD1:sc= -0.251 X(o=-0.25,f=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.177 K(o=0.18,f=-0.7) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0465 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -10:sc= -0.409! USER MOD Single : A 29 ASN : amide:sc= -0.0146 X(o=-0.015,f=-0.015) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 157:sc= 0.892 USER MOD Single : A 101 MAN O2 : rot 156:sc= -0.0166 USER MOD Single : A 101 MAN O3 : rot 151:sc= 0.368 USER MOD Single : A 101 MAN O6 : rot 77:sc= 0.59 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.013 -11.361 -3.002 1.00 0.00 N ATOM 2 CA THR A 1 -3.733 -10.224 -2.478 1.00 0.00 C ATOM 3 C THR A 1 -2.819 -9.366 -1.616 1.00 0.00 C ATOM 4 O THR A 1 -1.770 -9.841 -1.131 1.00 0.00 O ATOM 5 CB THR A 1 -4.948 -10.699 -1.654 1.00 0.00 C ATOM 6 OG1 THR A 1 -4.526 -11.710 -0.715 1.00 0.00 O ATOM 7 CG2 THR A 1 -6.033 -11.264 -2.565 1.00 0.00 C ATOM 0 H1 THR A 1 -3.181 -11.437 -4.025 1.00 0.00 H new ATOM 0 H2 THR A 1 -1.995 -11.238 -2.827 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.343 -12.228 -2.532 1.00 0.00 H new ATOM 0 HA THR A 1 -4.087 -9.622 -3.315 1.00 0.00 H new ATOM 0 HB THR A 1 -5.360 -9.845 -1.116 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.297 -12.011 -0.190 1.00 0.00 H new ATOM 0 HG21 THR A 1 -6.880 -11.593 -1.962 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.361 -10.493 -3.262 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.635 -12.111 -3.123 1.00 0.00 H new ATOM 17 N ALA A 2 -3.171 -8.105 -1.486 1.00 0.00 N ATOM 18 CA ALA A 2 -2.460 -7.186 -0.654 1.00 0.00 C ATOM 19 C ALA A 2 -2.783 -7.492 0.780 1.00 0.00 C ATOM 20 O ALA A 2 -3.916 -7.864 1.113 1.00 0.00 O ATOM 21 CB ALA A 2 -2.813 -5.752 -0.997 1.00 0.00 C ATOM 0 H ALA A 2 -3.971 -7.693 -1.966 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.389 -7.298 -0.820 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.257 -5.075 -0.348 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.554 -5.552 -2.037 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.882 -5.596 -0.853 1.00 0.00 H new ATOM 27 N SER A 3 -1.822 -7.343 1.600 1.00 0.00 N ATOM 28 CA SER A 3 -1.921 -7.730 2.958 1.00 0.00 C ATOM 29 C SER A 3 -2.251 -6.541 3.844 1.00 0.00 C ATOM 30 O SER A 3 -1.951 -5.380 3.499 1.00 0.00 O ATOM 31 CB SER A 3 -0.593 -8.356 3.334 1.00 0.00 C ATOM 32 OG SER A 3 0.485 -7.437 2.993 1.00 0.00 O ATOM 0 H SER A 3 -0.920 -6.940 1.346 1.00 0.00 H new ATOM 0 HA SER A 3 -2.731 -8.445 3.100 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.572 -8.580 4.401 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.461 -9.301 2.807 1.00 0.00 H new ATOM 37 N HIS A 4 -2.882 -6.822 4.965 1.00 0.00 N ATOM 38 CA HIS A 4 -3.216 -5.811 5.941 1.00 0.00 C ATOM 39 C HIS A 4 -1.900 -5.270 6.498 1.00 0.00 C ATOM 40 O HIS A 4 -1.065 -6.048 6.963 1.00 0.00 O ATOM 41 CB HIS A 4 -4.070 -6.445 7.054 1.00 0.00 C ATOM 42 CG HIS A 4 -4.748 -5.481 7.998 1.00 0.00 C ATOM 43 ND1 HIS A 4 -5.060 -5.805 9.295 1.00 0.00 N ATOM 44 CD2 HIS A 4 -5.247 -4.237 7.801 1.00 0.00 C ATOM 45 CE1 HIS A 4 -5.718 -4.813 9.858 1.00 0.00 C ATOM 46 NE2 HIS A 4 -5.846 -3.844 8.975 1.00 0.00 N ATOM 0 H HIS A 4 -3.178 -7.763 5.224 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.793 -4.998 5.499 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -4.836 -7.066 6.588 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.434 -7.109 7.639 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.186 -3.660 6.890 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.090 -4.797 10.872 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.312 -2.951 9.135 1.00 0.00 H new ATOM 55 N TYR A 5 -1.706 -3.955 6.370 1.00 0.00 N ATOM 56 CA TYR A 5 -0.471 -3.234 6.783 1.00 0.00 C ATOM 57 C TYR A 5 0.636 -3.394 5.753 1.00 0.00 C ATOM 58 O TYR A 5 1.786 -3.033 6.000 1.00 0.00 O ATOM 59 CB TYR A 5 0.042 -3.598 8.188 1.00 0.00 C ATOM 60 CG TYR A 5 -0.857 -3.194 9.321 1.00 0.00 C ATOM 61 CD1 TYR A 5 -1.783 -4.076 9.849 1.00 0.00 C ATOM 62 CD2 TYR A 5 -0.761 -1.931 9.877 1.00 0.00 C ATOM 63 CE1 TYR A 5 -2.594 -3.708 10.892 1.00 0.00 C ATOM 64 CE2 TYR A 5 -1.570 -1.554 10.920 1.00 0.00 C ATOM 65 CZ TYR A 5 -2.484 -2.448 11.428 1.00 0.00 C ATOM 66 OH TYR A 5 -3.299 -2.077 12.472 1.00 0.00 O ATOM 0 H TYR A 5 -2.411 -3.337 5.969 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.765 -2.186 6.836 1.00 0.00 H new ATOM 0 HB2 TYR A 5 0.195 -4.676 8.233 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.016 -3.131 8.334 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.868 -5.069 9.434 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -0.038 -1.231 9.484 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.316 -4.406 11.290 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.489 -0.562 11.339 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.094 -1.156 12.735 1.00 0.00 H new ATOM 76 N GLY A 6 0.277 -3.895 4.598 1.00 0.00 N ATOM 77 CA GLY A 6 1.216 -4.032 3.527 1.00 0.00 C ATOM 78 C GLY A 6 0.948 -3.021 2.446 1.00 0.00 C ATOM 79 O GLY A 6 -0.119 -2.380 2.456 1.00 0.00 O ATOM 0 H GLY A 6 -0.667 -4.215 4.380 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.229 -3.903 3.908 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.157 -5.038 3.112 1.00 0.00 H new ATOM 83 N GLN A 7 1.876 -2.871 1.517 1.00 0.00 N ATOM 84 CA GLN A 7 1.700 -1.932 0.422 1.00 0.00 C ATOM 85 C GLN A 7 0.756 -2.545 -0.591 1.00 0.00 C ATOM 86 O GLN A 7 0.996 -3.634 -1.077 1.00 0.00 O ATOM 87 CB GLN A 7 3.045 -1.557 -0.228 1.00 0.00 C ATOM 88 CG GLN A 7 2.939 -0.481 -1.324 1.00 0.00 C ATOM 89 CD GLN A 7 4.301 -0.080 -1.886 1.00 0.00 C ATOM 90 OE1 GLN A 7 5.227 -0.880 -1.932 1.00 0.00 O ATOM 91 NE2 GLN A 7 4.435 1.146 -2.323 1.00 0.00 N ATOM 0 H GLN A 7 2.757 -3.385 1.498 1.00 0.00 H new ATOM 0 HA GLN A 7 1.275 -1.006 0.809 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.724 -1.204 0.548 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.491 -2.454 -0.657 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.311 -0.853 -2.134 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.444 0.401 -0.916 1.00 0.00 H new ATOM 0 HE21 GLN A 7 3.649 1.794 -2.274 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.326 1.454 -2.713 1.00 0.00 H new ATOM 100 N CYS A 8 -0.313 -1.862 -0.859 1.00 0.00 N ATOM 101 CA CYS A 8 -1.344 -2.368 -1.746 1.00 0.00 C ATOM 102 C CYS A 8 -1.336 -1.713 -3.106 1.00 0.00 C ATOM 103 O CYS A 8 -1.571 -2.363 -4.102 1.00 0.00 O ATOM 104 CB CYS A 8 -2.693 -2.162 -1.092 1.00 0.00 C ATOM 105 SG CYS A 8 -2.923 -0.458 -0.465 1.00 0.00 S ATOM 0 H CYS A 8 -0.507 -0.937 -0.475 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.142 -3.426 -1.910 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.479 -2.389 -1.812 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.803 -2.866 -0.267 1.00 0.00 H new ATOM 110 N GLY A 9 -1.055 -0.436 -3.166 1.00 0.00 N ATOM 111 CA GLY A 9 -1.177 0.222 -4.433 1.00 0.00 C ATOM 112 C GLY A 9 -0.666 1.604 -4.419 1.00 0.00 C ATOM 113 O GLY A 9 -1.437 2.563 -4.479 1.00 0.00 O ATOM 0 H GLY A 9 -0.752 0.146 -2.385 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.637 -0.351 -5.187 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.225 0.232 -4.731 1.00 0.00 H new ATOM 117 N GLY A 10 0.604 1.732 -4.277 1.00 0.00 N ATOM 118 CA GLY A 10 1.206 3.021 -4.329 1.00 0.00 C ATOM 119 C GLY A 10 1.921 3.180 -5.624 1.00 0.00 C ATOM 120 O GLY A 10 2.128 2.181 -6.331 1.00 0.00 O ATOM 0 H GLY A 10 1.251 0.959 -4.123 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.445 3.794 -4.224 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.902 3.143 -3.499 1.00 0.00 H new ATOM 124 N ILE A 11 2.286 4.393 -5.962 1.00 0.00 N ATOM 125 CA ILE A 11 3.049 4.634 -7.167 1.00 0.00 C ATOM 126 C ILE A 11 4.390 3.907 -7.042 1.00 0.00 C ATOM 127 O ILE A 11 5.089 4.038 -6.030 1.00 0.00 O ATOM 128 CB ILE A 11 3.286 6.153 -7.402 1.00 0.00 C ATOM 129 CG1 ILE A 11 1.942 6.898 -7.445 1.00 0.00 C ATOM 130 CG2 ILE A 11 4.059 6.377 -8.704 1.00 0.00 C ATOM 131 CD1 ILE A 11 2.068 8.406 -7.554 1.00 0.00 C ATOM 0 H ILE A 11 2.068 5.230 -5.421 1.00 0.00 H new ATOM 0 HA ILE A 11 2.488 4.259 -8.023 1.00 0.00 H new ATOM 0 HB ILE A 11 3.879 6.546 -6.576 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.363 6.531 -8.293 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.377 6.656 -6.545 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.217 7.445 -8.854 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.023 5.872 -8.646 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.488 5.973 -9.540 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.074 8.853 -7.578 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.617 8.788 -6.694 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.603 8.661 -8.469 1.00 0.00 H new ATOM 143 N GLY A 12 4.705 3.102 -8.018 1.00 0.00 N ATOM 144 CA GLY A 12 5.932 2.355 -7.978 1.00 0.00 C ATOM 145 C GLY A 12 5.702 0.914 -7.579 1.00 0.00 C ATOM 146 O GLY A 12 6.594 0.084 -7.704 1.00 0.00 O ATOM 0 H GLY A 12 4.132 2.946 -8.848 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.410 2.389 -8.957 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.619 2.822 -7.272 1.00 0.00 H new ATOM 150 N TYR A 13 4.509 0.611 -7.109 1.00 0.00 N ATOM 151 CA TYR A 13 4.171 -0.740 -6.707 1.00 0.00 C ATOM 152 C TYR A 13 3.357 -1.407 -7.811 1.00 0.00 C ATOM 153 O TYR A 13 2.356 -0.853 -8.267 1.00 0.00 O ATOM 154 CB TYR A 13 3.386 -0.716 -5.387 1.00 0.00 C ATOM 155 CG TYR A 13 3.057 -2.081 -4.810 1.00 0.00 C ATOM 156 CD1 TYR A 13 1.780 -2.609 -4.901 1.00 0.00 C ATOM 157 CD2 TYR A 13 4.029 -2.832 -4.163 1.00 0.00 C ATOM 158 CE1 TYR A 13 1.484 -3.846 -4.369 1.00 0.00 C ATOM 159 CE2 TYR A 13 3.740 -4.068 -3.627 1.00 0.00 C ATOM 160 CZ TYR A 13 2.470 -4.570 -3.730 1.00 0.00 C ATOM 161 OH TYR A 13 2.179 -5.801 -3.207 1.00 0.00 O ATOM 0 H TYR A 13 3.753 1.286 -6.995 1.00 0.00 H new ATOM 0 HA TYR A 13 5.084 -1.314 -6.548 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.961 -0.156 -4.650 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.455 -0.171 -5.545 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.004 -2.043 -5.396 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.032 -2.440 -4.078 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.485 -4.247 -4.452 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.510 -4.638 -3.129 1.00 0.00 H new ATOM 0 HH TYR A 13 2.465 -5.834 -2.270 1.00 0.00 H new ATOM 171 N SER A 14 3.791 -2.564 -8.252 1.00 0.00 N ATOM 172 CA SER A 14 3.107 -3.282 -9.315 1.00 0.00 C ATOM 173 C SER A 14 2.612 -4.662 -8.842 1.00 0.00 C ATOM 174 O SER A 14 2.216 -5.522 -9.649 1.00 0.00 O ATOM 175 CB SER A 14 4.050 -3.405 -10.512 1.00 0.00 C ATOM 176 OG SER A 14 5.312 -3.932 -10.115 1.00 0.00 O ATOM 0 H SER A 14 4.620 -3.036 -7.891 1.00 0.00 H new ATOM 0 HA SER A 14 2.219 -2.723 -9.611 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.603 -4.052 -11.267 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.189 -2.427 -10.972 1.00 0.00 H new ATOM 0 HG SER A 14 5.898 -4.003 -10.898 1.00 0.00 H new ATOM 182 N GLY A 15 2.604 -4.856 -7.540 1.00 0.00 N ATOM 183 CA GLY A 15 2.183 -6.115 -6.964 1.00 0.00 C ATOM 184 C GLY A 15 0.665 -6.242 -6.846 1.00 0.00 C ATOM 185 O GLY A 15 -0.094 -5.636 -7.646 1.00 0.00 O ATOM 0 H GLY A 15 2.886 -4.153 -6.857 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.564 -6.933 -7.576 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.629 -6.222 -5.975 1.00 0.00 H new ATOM 189 N PRO A 16 0.200 -7.085 -5.919 1.00 0.00 N ATOM 190 CA PRO A 16 -1.220 -7.234 -5.590 1.00 0.00 C ATOM 191 C PRO A 16 -1.888 -5.922 -5.178 1.00 0.00 C ATOM 192 O PRO A 16 -1.677 -5.430 -4.079 1.00 0.00 O ATOM 193 CB PRO A 16 -1.214 -8.185 -4.390 1.00 0.00 C ATOM 194 CG PRO A 16 0.206 -8.243 -3.935 1.00 0.00 C ATOM 195 CD PRO A 16 1.023 -8.032 -5.147 1.00 0.00 C ATOM 0 HA PRO A 16 -1.780 -7.588 -6.456 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.866 -7.820 -3.596 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.577 -9.174 -4.671 1.00 0.00 H new ATOM 0 HG2 PRO A 16 0.409 -7.476 -3.187 1.00 0.00 H new ATOM 0 HG3 PRO A 16 0.430 -9.205 -3.474 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.003 -7.619 -4.910 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.192 -8.962 -5.691 1.00 0.00 H new ATOM 203 N THR A 17 -2.675 -5.365 -6.059 1.00 0.00 N ATOM 204 CA THR A 17 -3.396 -4.157 -5.755 1.00 0.00 C ATOM 205 C THR A 17 -4.746 -4.479 -5.100 1.00 0.00 C ATOM 206 O THR A 17 -5.384 -3.624 -4.485 1.00 0.00 O ATOM 207 CB THR A 17 -3.559 -3.289 -7.023 1.00 0.00 C ATOM 208 OG1 THR A 17 -3.844 -4.139 -8.161 1.00 0.00 O ATOM 209 CG2 THR A 17 -2.294 -2.486 -7.300 1.00 0.00 C ATOM 0 H THR A 17 -2.834 -5.730 -6.998 1.00 0.00 H new ATOM 0 HA THR A 17 -2.819 -3.577 -5.035 1.00 0.00 H new ATOM 0 HB THR A 17 -4.384 -2.595 -6.859 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.949 -3.587 -8.964 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.435 -1.884 -8.197 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.085 -1.832 -6.453 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.456 -3.167 -7.448 1.00 0.00 H new ATOM 217 N VAL A 18 -5.155 -5.725 -5.221 1.00 0.00 N ATOM 218 CA VAL A 18 -6.384 -6.204 -4.620 1.00 0.00 C ATOM 219 C VAL A 18 -6.095 -6.674 -3.212 1.00 0.00 C ATOM 220 O VAL A 18 -5.247 -7.535 -3.013 1.00 0.00 O ATOM 221 CB VAL A 18 -6.996 -7.377 -5.436 1.00 0.00 C ATOM 222 CG1 VAL A 18 -8.209 -7.974 -4.730 1.00 0.00 C ATOM 223 CG2 VAL A 18 -7.378 -6.907 -6.823 1.00 0.00 C ATOM 0 H VAL A 18 -4.643 -6.437 -5.741 1.00 0.00 H new ATOM 0 HA VAL A 18 -7.103 -5.385 -4.611 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.239 -8.157 -5.519 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.612 -8.791 -5.328 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.911 -8.352 -3.752 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.972 -7.206 -4.605 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.805 -7.738 -7.384 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.113 -6.105 -6.746 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.492 -6.538 -7.339 1.00 0.00 H new ATOM 233 N CYS A 19 -6.777 -6.112 -2.254 1.00 0.00 N ATOM 234 CA CYS A 19 -6.593 -6.485 -0.863 1.00 0.00 C ATOM 235 C CYS A 19 -7.316 -7.775 -0.512 1.00 0.00 C ATOM 236 O CYS A 19 -8.020 -8.365 -1.342 1.00 0.00 O ATOM 237 CB CYS A 19 -7.059 -5.369 0.059 1.00 0.00 C ATOM 238 SG CYS A 19 -5.947 -3.944 0.165 1.00 0.00 S ATOM 0 H CYS A 19 -7.476 -5.384 -2.405 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.525 -6.652 -0.721 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.036 -5.023 -0.280 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.195 -5.779 1.060 1.00 0.00 H new ATOM 243 N ALA A 20 -7.114 -8.222 0.704 1.00 0.00 N ATOM 244 CA ALA A 20 -7.796 -9.371 1.227 1.00 0.00 C ATOM 245 C ALA A 20 -9.197 -8.937 1.660 1.00 0.00 C ATOM 246 O ALA A 20 -9.452 -7.728 1.803 1.00 0.00 O ATOM 247 CB ALA A 20 -7.013 -9.933 2.411 1.00 0.00 C ATOM 0 H ALA A 20 -6.464 -7.791 1.361 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.875 -10.152 0.470 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.531 -10.806 2.808 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.015 -10.222 2.083 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.934 -9.173 3.188 1.00 0.00 H new ATOM 253 N SER A 21 -10.093 -9.873 1.853 1.00 0.00 N ATOM 254 CA SER A 21 -11.441 -9.548 2.253 1.00 0.00 C ATOM 255 C SER A 21 -11.441 -8.911 3.641 1.00 0.00 C ATOM 256 O SER A 21 -10.885 -9.472 4.590 1.00 0.00 O ATOM 257 CB SER A 21 -12.296 -10.803 2.231 1.00 0.00 C ATOM 258 OG SER A 21 -12.249 -11.402 0.938 1.00 0.00 O ATOM 0 H SER A 21 -9.913 -10.870 1.739 1.00 0.00 H new ATOM 0 HA SER A 21 -11.862 -8.827 1.552 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.940 -11.509 2.981 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.326 -10.556 2.489 1.00 0.00 H new ATOM 0 HG SER A 21 -12.801 -12.212 0.932 1.00 0.00 H new ATOM 264 N GLY A 22 -11.984 -7.722 3.731 1.00 0.00 N ATOM 265 CA GLY A 22 -12.059 -7.040 4.994 1.00 0.00 C ATOM 266 C GLY A 22 -10.970 -6.005 5.156 1.00 0.00 C ATOM 267 O GLY A 22 -10.821 -5.425 6.230 1.00 0.00 O ATOM 0 H GLY A 22 -12.380 -7.209 2.943 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.032 -6.557 5.086 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.987 -7.768 5.802 1.00 0.00 H new ATOM 271 N THR A 23 -10.196 -5.787 4.105 1.00 0.00 N ATOM 272 CA THR A 23 -9.136 -4.784 4.121 1.00 0.00 C ATOM 273 C THR A 23 -9.281 -3.857 2.903 1.00 0.00 C ATOM 274 O THR A 23 -9.779 -4.290 1.852 1.00 0.00 O ATOM 275 CB THR A 23 -7.714 -5.444 4.153 1.00 0.00 C ATOM 276 OG1 THR A 23 -7.558 -6.385 3.088 1.00 0.00 O ATOM 277 CG2 THR A 23 -7.455 -6.152 5.467 1.00 0.00 C ATOM 0 H THR A 23 -10.281 -6.293 3.224 1.00 0.00 H new ATOM 0 HA THR A 23 -9.236 -4.195 5.033 1.00 0.00 H new ATOM 0 HB THR A 23 -6.994 -4.634 4.036 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.425 -6.538 2.657 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.460 -6.597 5.451 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.519 -5.435 6.285 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.200 -6.935 5.612 1.00 0.00 H new ATOM 285 N THR A 24 -8.881 -2.605 3.031 1.00 0.00 N ATOM 286 CA THR A 24 -9.013 -1.650 1.945 1.00 0.00 C ATOM 287 C THR A 24 -7.704 -0.906 1.700 1.00 0.00 C ATOM 288 O THR A 24 -7.009 -0.544 2.643 1.00 0.00 O ATOM 289 CB THR A 24 -10.167 -0.645 2.216 1.00 0.00 C ATOM 290 OG1 THR A 24 -10.106 -0.153 3.573 1.00 0.00 O ATOM 291 CG2 THR A 24 -11.527 -1.280 1.962 1.00 0.00 C ATOM 0 H THR A 24 -8.461 -2.225 3.879 1.00 0.00 H new ATOM 0 HA THR A 24 -9.257 -2.214 1.045 1.00 0.00 H new ATOM 0 HB THR A 24 -10.042 0.189 1.526 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.180 -0.189 3.893 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.312 -0.550 2.161 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.588 -1.605 0.923 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.656 -2.140 2.620 1.00 0.00 H new ATOM 299 N CYS A 25 -7.356 -0.705 0.452 1.00 0.00 N ATOM 300 CA CYS A 25 -6.125 -0.018 0.113 1.00 0.00 C ATOM 301 C CYS A 25 -6.269 1.462 0.407 1.00 0.00 C ATOM 302 O CYS A 25 -7.063 2.166 -0.243 1.00 0.00 O ATOM 303 CB CYS A 25 -5.776 -0.223 -1.356 1.00 0.00 C ATOM 304 SG CYS A 25 -4.137 0.418 -1.821 1.00 0.00 S ATOM 0 H CYS A 25 -7.908 -1.007 -0.351 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.319 -0.433 0.718 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.817 -1.288 -1.584 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.533 0.264 -1.971 1.00 0.00 H new ATOM 309 N GLN A 26 -5.553 1.930 1.396 1.00 0.00 N ATOM 310 CA GLN A 26 -5.625 3.288 1.774 1.00 0.00 C ATOM 311 C GLN A 26 -4.342 4.011 1.407 1.00 0.00 C ATOM 312 O GLN A 26 -3.232 3.518 1.654 1.00 0.00 O ATOM 313 CB GLN A 26 -5.938 3.402 3.257 1.00 0.00 C ATOM 314 CG GLN A 26 -7.266 2.760 3.637 1.00 0.00 C ATOM 315 CD GLN A 26 -7.700 3.049 5.058 1.00 0.00 C ATOM 316 OE1 GLN A 26 -7.404 4.110 5.621 1.00 0.00 O ATOM 317 NE2 GLN A 26 -8.382 2.117 5.659 1.00 0.00 N ATOM 0 H GLN A 26 -4.908 1.368 1.952 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.435 3.770 1.227 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.137 2.933 3.829 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.956 4.455 3.539 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.038 3.112 2.953 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.189 1.681 3.503 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.610 1.253 5.166 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.689 2.250 6.623 1.00 0.00 H new ATOM 326 N VAL A 27 -4.493 5.156 0.806 1.00 0.00 N ATOM 327 CA VAL A 27 -3.376 5.949 0.358 1.00 0.00 C ATOM 328 C VAL A 27 -2.851 6.787 1.509 1.00 0.00 C ATOM 329 O VAL A 27 -3.499 7.745 1.947 1.00 0.00 O ATOM 330 CB VAL A 27 -3.775 6.870 -0.833 1.00 0.00 C ATOM 331 CG1 VAL A 27 -2.610 7.748 -1.263 1.00 0.00 C ATOM 332 CG2 VAL A 27 -4.264 6.038 -2.011 1.00 0.00 C ATOM 0 H VAL A 27 -5.403 5.573 0.609 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.595 5.273 0.011 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.585 7.517 -0.496 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.919 8.380 -2.096 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.299 8.375 -0.427 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.776 7.119 -1.574 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.538 6.698 -2.834 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.471 5.365 -2.335 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -5.134 5.455 -1.708 1.00 0.00 H new ATOM 342 N LEU A 28 -1.722 6.393 2.033 1.00 0.00 N ATOM 343 CA LEU A 28 -1.097 7.119 3.120 1.00 0.00 C ATOM 344 C LEU A 28 -0.219 8.203 2.537 1.00 0.00 C ATOM 345 O LEU A 28 -0.125 9.318 3.057 1.00 0.00 O ATOM 346 CB LEU A 28 -0.226 6.181 3.967 1.00 0.00 C ATOM 347 CG LEU A 28 -0.909 4.960 4.585 1.00 0.00 C ATOM 348 CD1 LEU A 28 0.083 4.171 5.394 1.00 0.00 C ATOM 349 CD2 LEU A 28 -2.061 5.362 5.463 1.00 0.00 C ATOM 0 H LEU A 28 -1.208 5.567 1.726 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.874 7.547 3.753 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.596 5.829 3.344 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.214 6.766 4.774 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.294 4.346 3.771 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.412 3.303 5.831 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.896 3.839 4.749 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.484 4.798 6.190 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.524 4.471 5.886 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.699 6.000 6.269 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.797 5.907 4.871 1.00 0.00 H new ATOM 361 N ASN A 29 0.422 7.855 1.456 1.00 0.00 N ATOM 362 CA ASN A 29 1.337 8.708 0.742 1.00 0.00 C ATOM 363 C ASN A 29 1.148 8.374 -0.730 1.00 0.00 C ATOM 364 O ASN A 29 0.521 7.363 -1.019 1.00 0.00 O ATOM 365 CB ASN A 29 2.795 8.411 1.168 1.00 0.00 C ATOM 366 CG ASN A 29 3.106 8.696 2.630 1.00 0.00 C ATOM 367 OD1 ASN A 29 3.475 9.806 2.986 1.00 0.00 O ATOM 368 ND2 ASN A 29 3.017 7.689 3.469 1.00 0.00 N ATOM 0 H ASN A 29 0.319 6.934 1.030 1.00 0.00 H new ATOM 0 HA ASN A 29 1.146 9.761 0.948 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.011 7.363 0.963 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.467 9.003 0.547 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.259 7.820 4.451 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.705 6.776 3.138 1.00 0.00 H new ATOM 375 N PRO A 30 1.675 9.161 -1.690 1.00 0.00 N ATOM 376 CA PRO A 30 1.455 8.867 -3.098 1.00 0.00 C ATOM 377 C PRO A 30 2.087 7.544 -3.513 1.00 0.00 C ATOM 378 O PRO A 30 1.483 6.741 -4.236 1.00 0.00 O ATOM 379 CB PRO A 30 2.091 10.024 -3.866 1.00 0.00 C ATOM 380 CG PRO A 30 2.648 10.978 -2.855 1.00 0.00 C ATOM 381 CD PRO A 30 2.495 10.372 -1.489 1.00 0.00 C ATOM 0 HA PRO A 30 0.390 8.768 -3.307 1.00 0.00 H new ATOM 0 HB2 PRO A 30 2.879 9.660 -4.526 1.00 0.00 H new ATOM 0 HB3 PRO A 30 1.352 10.520 -4.495 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.699 11.180 -3.064 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.124 11.932 -2.906 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.465 10.123 -1.058 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.010 11.066 -0.803 1.00 0.00 H new ATOM 389 N TYR A 31 3.280 7.290 -3.037 1.00 0.00 N ATOM 390 CA TYR A 31 3.955 6.076 -3.408 1.00 0.00 C ATOM 391 C TYR A 31 3.660 4.974 -2.409 1.00 0.00 C ATOM 392 O TYR A 31 3.680 3.797 -2.748 1.00 0.00 O ATOM 393 CB TYR A 31 5.471 6.312 -3.503 1.00 0.00 C ATOM 394 CG TYR A 31 5.908 7.242 -4.619 1.00 0.00 C ATOM 395 CD1 TYR A 31 6.621 6.757 -5.702 1.00 0.00 C ATOM 396 CD2 TYR A 31 5.611 8.598 -4.589 1.00 0.00 C ATOM 397 CE1 TYR A 31 7.022 7.589 -6.719 1.00 0.00 C ATOM 398 CE2 TYR A 31 6.006 9.433 -5.604 1.00 0.00 C ATOM 399 CZ TYR A 31 6.713 8.925 -6.663 1.00 0.00 C ATOM 400 OH TYR A 31 7.110 9.755 -7.678 1.00 0.00 O ATOM 0 H TYR A 31 3.796 7.898 -2.401 1.00 0.00 H new ATOM 0 HA TYR A 31 3.587 5.766 -4.386 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.820 6.719 -2.554 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.965 5.350 -3.638 1.00 0.00 H new ATOM 0 HD1 TYR A 31 6.866 5.706 -5.748 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.060 9.002 -3.753 1.00 0.00 H new ATOM 0 HE1 TYR A 31 7.577 7.194 -7.557 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.761 10.484 -5.569 1.00 0.00 H new ATOM 0 HH TYR A 31 6.812 10.669 -7.488 1.00 0.00 H new ATOM 410 N TYR A 32 3.356 5.334 -1.188 1.00 0.00 N ATOM 411 CA TYR A 32 3.031 4.333 -0.217 1.00 0.00 C ATOM 412 C TYR A 32 1.532 4.278 0.063 1.00 0.00 C ATOM 413 O TYR A 32 0.966 5.192 0.673 1.00 0.00 O ATOM 414 CB TYR A 32 3.824 4.545 1.066 1.00 0.00 C ATOM 415 CG TYR A 32 3.738 3.389 2.035 1.00 0.00 C ATOM 416 CD1 TYR A 32 4.461 2.226 1.810 1.00 0.00 C ATOM 417 CD2 TYR A 32 2.962 3.467 3.178 1.00 0.00 C ATOM 418 CE1 TYR A 32 4.419 1.177 2.697 1.00 0.00 C ATOM 419 CE2 TYR A 32 2.904 2.418 4.072 1.00 0.00 C ATOM 420 CZ TYR A 32 3.638 1.272 3.825 1.00 0.00 C ATOM 421 OH TYR A 32 3.631 0.234 4.728 1.00 0.00 O ATOM 0 H TYR A 32 3.328 6.296 -0.851 1.00 0.00 H new ATOM 0 HA TYR A 32 3.314 3.367 -0.636 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.870 4.716 0.811 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.464 5.448 1.559 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.068 2.144 0.921 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.393 4.364 3.373 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.996 0.283 2.509 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.290 2.491 4.958 1.00 0.00 H new ATOM 0 HH TYR A 32 2.749 0.174 5.151 1.00 0.00 H new ATOM 431 N SER A 33 0.923 3.205 -0.310 1.00 0.00 N ATOM 432 CA SER A 33 -0.457 2.971 -0.004 1.00 0.00 C ATOM 433 C SER A 33 -0.496 1.685 0.769 1.00 0.00 C ATOM 434 O SER A 33 0.102 0.691 0.332 1.00 0.00 O ATOM 435 CB SER A 33 -1.293 2.867 -1.284 1.00 0.00 C ATOM 436 OG SER A 33 -1.085 3.994 -2.127 1.00 0.00 O ATOM 0 H SER A 33 1.368 2.456 -0.841 1.00 0.00 H new ATOM 0 HA SER A 33 -0.880 3.793 0.573 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.030 1.955 -1.820 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.349 2.792 -1.026 1.00 0.00 H new ATOM 0 HG SER A 33 -1.303 3.755 -3.052 1.00 0.00 H new ATOM 442 N GLN A 34 -1.157 1.683 1.883 1.00 0.00 N ATOM 443 CA GLN A 34 -1.149 0.549 2.754 1.00 0.00 C ATOM 444 C GLN A 34 -2.551 0.037 2.928 1.00 0.00 C ATOM 445 O GLN A 34 -3.494 0.820 3.031 1.00 0.00 O ATOM 446 CB GLN A 34 -0.534 0.935 4.093 1.00 0.00 C ATOM 447 CG GLN A 34 -0.380 -0.211 5.061 1.00 0.00 C ATOM 448 CD GLN A 34 0.344 0.185 6.317 1.00 0.00 C ATOM 449 OE1 GLN A 34 1.554 0.113 6.386 1.00 0.00 O ATOM 450 NE2 GLN A 34 -0.384 0.553 7.322 1.00 0.00 N ATOM 0 H GLN A 34 -1.718 2.467 2.215 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.545 -0.247 2.319 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.446 1.378 3.915 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.153 1.704 4.555 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.366 -0.597 5.321 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.162 -1.022 4.574 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -1.398 0.602 7.226 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.057 0.794 8.210 1.00 0.00 H new ATOM 459 N CYS A 35 -2.702 -1.251 2.926 1.00 0.00 N ATOM 460 CA CYS A 35 -3.999 -1.820 3.053 1.00 0.00 C ATOM 461 C CYS A 35 -4.415 -1.844 4.504 1.00 0.00 C ATOM 462 O CYS A 35 -3.766 -2.482 5.358 1.00 0.00 O ATOM 463 CB CYS A 35 -4.070 -3.208 2.455 1.00 0.00 C ATOM 464 SG CYS A 35 -5.758 -3.767 2.178 1.00 0.00 S ATOM 0 H CYS A 35 -1.941 -1.924 2.838 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.692 -1.193 2.492 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.530 -3.218 1.508 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.565 -3.910 3.118 1.00 0.00 H new ATOM 469 N LEU A 36 -5.449 -1.134 4.781 1.00 0.00 N ATOM 470 CA LEU A 36 -6.005 -1.023 6.067 1.00 0.00 C ATOM 471 C LEU A 36 -7.444 -1.419 5.966 1.00 0.00 C ATOM 472 O LEU A 36 -8.223 -0.728 5.299 1.00 0.00 O ATOM 473 CB LEU A 36 -5.844 0.397 6.614 1.00 0.00 C ATOM 474 CG LEU A 36 -4.407 0.852 6.885 1.00 0.00 C ATOM 475 CD1 LEU A 36 -4.377 2.326 7.239 1.00 0.00 C ATOM 476 CD2 LEU A 36 -3.801 0.027 8.015 1.00 0.00 C ATOM 477 OXT LEU A 36 -7.805 -2.442 6.529 1.00 0.00 O ATOM 0 H LEU A 36 -5.949 -0.591 4.077 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.488 -1.678 6.768 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.297 1.091 5.906 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.410 0.474 7.542 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.817 0.700 5.981 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.349 2.634 7.429 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -4.783 2.907 6.411 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.978 2.498 8.132 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.779 0.358 8.200 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.394 0.158 8.920 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.796 -1.026 7.734 1.00 0.00 H new TER 489 LEU A 36 HETATM 490 C1 MAN A 101 1.739 -8.039 3.006 1.00 0.00 C HETATM 491 C2 MAN A 101 2.827 -6.933 2.913 1.00 0.00 C HETATM 492 C3 MAN A 101 2.742 -6.256 1.559 1.00 0.00 C HETATM 493 C4 MAN A 101 2.957 -7.295 0.494 1.00 0.00 C HETATM 494 C5 MAN A 101 1.848 -8.351 0.585 1.00 0.00 C HETATM 495 C6 MAN A 101 1.977 -9.457 -0.450 1.00 0.00 C HETATM 496 O2 MAN A 101 4.112 -7.502 3.045 1.00 0.00 O HETATM 497 O3 MAN A 101 3.734 -5.250 1.441 1.00 0.00 O HETATM 498 O4 MAN A 101 2.990 -6.655 -0.755 1.00 0.00 O HETATM 499 O5 MAN A 101 1.895 -8.974 1.909 1.00 0.00 O HETATM 500 O6 MAN A 101 0.976 -10.472 -0.259 1.00 0.00 O HETATM 0 HO6 MAN A 101 0.115 -10.150 -0.599 1.00 0.00 H new HETATM 0 HO4 MAN A 101 3.421 -7.241 -1.412 1.00 0.00 H new HETATM 0 HO3 MAN A 101 3.993 -5.154 0.501 1.00 0.00 H new HETATM 0 HO2 MAN A 101 4.773 -6.919 2.617 1.00 0.00 H new HETATM 0 H62 MAN A 101 1.883 -9.034 -1.450 1.00 0.00 H new HETATM 0 H61 MAN A 101 2.969 -9.905 -0.385 1.00 0.00 H new HETATM 0 H5 MAN A 101 0.908 -7.831 0.401 1.00 0.00 H new HETATM 0 H4 MAN A 101 3.907 -7.812 0.631 1.00 0.00 H new HETATM 0 H3 MAN A 101 1.763 -5.790 1.449 1.00 0.00 H new HETATM 0 H2 MAN A 101 2.660 -6.211 3.712 1.00 0.00 H new