USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 242 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= 0 USER MOD Set 1.2: A 34 GLN : amide:sc= -2.9! C(o=-2.9!,f=-3.3!) USER MOD Set 2.1: A 24 THR OG1 : rot -0:sc= 2.11 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.95 K(o=3.1,f=0.8) USER MOD Set 3.1: A 2 GLN : amide:sc= -0.192 K(o=-0.19,f=-4.5!) USER MOD Set 3.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 THR N :NH3+ 145:sc= 0.231 (180deg=0.0183) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.161 USER MOD Single : A 4 HIS : no HD1:sc= -0.399 X(o=-0.4,f=-0.027) USER MOD Single : A 7 GLN :FLIP amide:sc= -0.713 F(o=-1.6!,f=-0.71) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0244 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0451 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0842 USER MOD Single : A 23 THR OG1 : rot -36:sc= 0.397 USER MOD Single : A 29 ASN : amide:sc= -0.105 X(o=-0.1,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 162:sc= 0.778 USER MOD Single : A 101 MAN O2 : rot 146:sc= 0.0604 USER MOD Single : A 101 MAN O3 : rot 149:sc= 0.0968 USER MOD Single : A 101 MAN O4 : rot 170:sc= 0.026 USER MOD Single : A 101 MAN O6 : rot -32:sc= 0.0359 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -2.695 5.901 8.435 1.00 0.00 N ATOM 2 CA THR A 1 -2.474 6.480 7.140 1.00 0.00 C ATOM 3 C THR A 1 -1.136 5.972 6.649 1.00 0.00 C ATOM 4 O THR A 1 -0.122 6.158 7.320 1.00 0.00 O ATOM 5 CB THR A 1 -2.447 8.009 7.269 1.00 0.00 C ATOM 6 OG1 THR A 1 -3.536 8.419 8.123 1.00 0.00 O ATOM 7 CG2 THR A 1 -2.625 8.664 5.909 1.00 0.00 C ATOM 0 H1 THR A 1 -3.198 6.582 9.039 1.00 0.00 H new ATOM 0 H2 THR A 1 -3.266 5.038 8.336 1.00 0.00 H new ATOM 0 H3 THR A 1 -1.781 5.663 8.870 1.00 0.00 H new ATOM 0 HA THR A 1 -3.265 6.208 6.441 1.00 0.00 H new ATOM 0 HB THR A 1 -1.487 8.313 7.687 1.00 0.00 H new ATOM 0 HG1 THR A 1 -3.530 9.395 8.216 1.00 0.00 H new ATOM 0 HG21 THR A 1 -2.603 9.748 6.022 1.00 0.00 H new ATOM 0 HG22 THR A 1 -1.818 8.352 5.246 1.00 0.00 H new ATOM 0 HG23 THR A 1 -3.582 8.363 5.483 1.00 0.00 H new ATOM 17 N GLN A 2 -1.126 5.300 5.528 1.00 0.00 N ATOM 18 CA GLN A 2 0.081 4.707 5.053 1.00 0.00 C ATOM 19 C GLN A 2 0.949 5.762 4.406 1.00 0.00 C ATOM 20 O GLN A 2 0.472 6.612 3.656 1.00 0.00 O ATOM 21 CB GLN A 2 -0.207 3.531 4.126 1.00 0.00 C ATOM 22 CG GLN A 2 1.022 2.697 3.813 1.00 0.00 C ATOM 23 CD GLN A 2 1.692 2.183 5.065 1.00 0.00 C ATOM 24 OE1 GLN A 2 2.588 2.826 5.615 1.00 0.00 O ATOM 25 NE2 GLN A 2 1.276 1.043 5.527 1.00 0.00 N ATOM 0 H GLN A 2 -1.942 5.154 4.933 1.00 0.00 H new ATOM 0 HA GLN A 2 0.635 4.296 5.897 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -0.963 2.893 4.584 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.629 3.907 3.194 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.737 1.855 3.182 1.00 0.00 H new ATOM 0 HG3 GLN A 2 1.731 3.297 3.243 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.532 0.538 5.045 1.00 0.00 H new ATOM 0 HE22 GLN A 2 1.693 0.652 6.372 1.00 0.00 H new ATOM 34 N SER A 3 2.189 5.729 4.730 1.00 0.00 N ATOM 35 CA SER A 3 3.106 6.731 4.306 1.00 0.00 C ATOM 36 C SER A 3 3.878 6.254 3.077 1.00 0.00 C ATOM 37 O SER A 3 3.759 5.085 2.669 1.00 0.00 O ATOM 38 CB SER A 3 4.038 7.030 5.470 1.00 0.00 C ATOM 39 OG SER A 3 4.913 8.148 5.210 1.00 0.00 O ATOM 0 H SER A 3 2.605 4.997 5.305 1.00 0.00 H new ATOM 0 HA SER A 3 2.580 7.641 4.019 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.445 7.237 6.361 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.639 6.146 5.686 1.00 0.00 H new ATOM 44 N HIS A 4 4.647 7.156 2.477 1.00 0.00 N ATOM 45 CA HIS A 4 5.452 6.839 1.311 1.00 0.00 C ATOM 46 C HIS A 4 6.449 5.764 1.707 1.00 0.00 C ATOM 47 O HIS A 4 7.071 5.880 2.763 1.00 0.00 O ATOM 48 CB HIS A 4 6.190 8.095 0.827 1.00 0.00 C ATOM 49 CG HIS A 4 6.852 7.970 -0.523 1.00 0.00 C ATOM 50 ND1 HIS A 4 8.203 7.822 -0.695 1.00 0.00 N ATOM 51 CD2 HIS A 4 6.332 8.036 -1.764 1.00 0.00 C ATOM 52 CE1 HIS A 4 8.483 7.810 -1.978 1.00 0.00 C ATOM 53 NE2 HIS A 4 7.363 7.935 -2.639 1.00 0.00 N ATOM 0 H HIS A 4 4.727 8.124 2.787 1.00 0.00 H new ATOM 0 HA HIS A 4 4.819 6.482 0.498 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.481 8.922 0.791 1.00 0.00 H new ATOM 0 HB3 HIS A 4 6.949 8.357 1.564 1.00 0.00 H new ATOM 0 HD2 HIS A 4 5.288 8.148 -2.015 1.00 0.00 H new ATOM 0 HE1 HIS A 4 9.468 7.714 -2.411 1.00 0.00 H new ATOM 0 HE2 HIS A 4 7.277 7.954 -3.655 1.00 0.00 H new ATOM 62 N ALA A 5 6.542 4.721 0.874 1.00 0.00 N ATOM 63 CA ALA A 5 7.409 3.540 1.084 1.00 0.00 C ATOM 64 C ALA A 5 6.770 2.481 1.989 1.00 0.00 C ATOM 65 O ALA A 5 7.360 1.427 2.230 1.00 0.00 O ATOM 66 CB ALA A 5 8.839 3.894 1.530 1.00 0.00 C ATOM 0 H ALA A 5 6.004 4.667 0.009 1.00 0.00 H new ATOM 0 HA ALA A 5 7.508 3.089 0.096 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.415 2.979 1.664 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.314 4.514 0.770 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.801 4.440 2.472 1.00 0.00 H new ATOM 72 N GLY A 6 5.562 2.738 2.452 1.00 0.00 N ATOM 73 CA GLY A 6 4.875 1.775 3.281 1.00 0.00 C ATOM 74 C GLY A 6 3.915 0.915 2.475 1.00 0.00 C ATOM 75 O GLY A 6 3.501 1.309 1.369 1.00 0.00 O ATOM 0 H GLY A 6 5.043 3.597 2.269 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.606 1.136 3.777 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.325 2.297 4.064 1.00 0.00 H new ATOM 79 N GLN A 7 3.541 -0.241 3.024 1.00 0.00 N ATOM 80 CA GLN A 7 2.638 -1.164 2.346 1.00 0.00 C ATOM 81 C GLN A 7 1.187 -0.738 2.532 1.00 0.00 C ATOM 82 O GLN A 7 0.600 -0.915 3.592 1.00 0.00 O ATOM 83 CB GLN A 7 2.857 -2.623 2.795 1.00 0.00 C ATOM 84 CG GLN A 7 1.890 -3.623 2.148 1.00 0.00 C ATOM 85 CD GLN A 7 2.181 -5.071 2.509 1.00 0.00 C ATOM 86 OE1 GLN A 7 1.156 -5.877 2.543 1.00 0.00 O flip ATOM 87 NE2 GLN A 7 3.321 -5.464 2.745 1.00 0.00 N flip ATOM 0 H GLN A 7 3.853 -0.559 3.941 1.00 0.00 H new ATOM 0 HA GLN A 7 2.870 -1.123 1.282 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.880 -2.916 2.558 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.752 -2.679 3.878 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.872 -3.379 2.451 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.936 -3.511 1.065 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.103 -4.810 2.711 1.00 0.00 H new ATOM 0 HE22 GLN A 7 3.485 -6.444 2.975 1.00 0.00 H new ATOM 96 N CYS A 8 0.628 -0.179 1.497 1.00 0.00 N ATOM 97 CA CYS A 8 -0.714 0.384 1.549 1.00 0.00 C ATOM 98 C CYS A 8 -1.816 -0.627 1.415 1.00 0.00 C ATOM 99 O CYS A 8 -2.791 -0.544 2.119 1.00 0.00 O ATOM 100 CB CYS A 8 -0.868 1.440 0.496 1.00 0.00 C ATOM 101 SG CYS A 8 -0.328 0.881 -1.158 1.00 0.00 S ATOM 0 H CYS A 8 1.081 -0.095 0.587 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.816 0.813 2.546 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.913 1.747 0.447 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.291 2.319 0.783 1.00 0.00 H new ATOM 106 N GLY A 9 -1.688 -1.578 0.533 1.00 0.00 N ATOM 107 CA GLY A 9 -2.794 -2.469 0.355 1.00 0.00 C ATOM 108 C GLY A 9 -2.524 -3.567 -0.595 1.00 0.00 C ATOM 109 O GLY A 9 -2.857 -3.483 -1.772 1.00 0.00 O ATOM 0 H GLY A 9 -0.868 -1.751 -0.049 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.066 -2.895 1.321 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.655 -1.900 0.004 1.00 0.00 H new ATOM 113 N GLY A 10 -1.875 -4.564 -0.115 1.00 0.00 N ATOM 114 CA GLY A 10 -1.669 -5.752 -0.883 1.00 0.00 C ATOM 115 C GLY A 10 -2.444 -6.859 -0.239 1.00 0.00 C ATOM 116 O GLY A 10 -3.072 -6.631 0.817 1.00 0.00 O ATOM 0 H GLY A 10 -1.469 -4.587 0.820 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.999 -5.603 -1.911 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.609 -6.002 -0.922 1.00 0.00 H new ATOM 120 N ILE A 11 -2.463 -8.017 -0.834 1.00 0.00 N ATOM 121 CA ILE A 11 -3.120 -9.154 -0.218 1.00 0.00 C ATOM 122 C ILE A 11 -2.347 -9.512 1.066 1.00 0.00 C ATOM 123 O ILE A 11 -1.106 -9.514 1.072 1.00 0.00 O ATOM 124 CB ILE A 11 -3.175 -10.383 -1.171 1.00 0.00 C ATOM 125 CG1 ILE A 11 -3.803 -9.986 -2.519 1.00 0.00 C ATOM 126 CG2 ILE A 11 -3.988 -11.513 -0.528 1.00 0.00 C ATOM 127 CD1 ILE A 11 -3.813 -11.098 -3.554 1.00 0.00 C ATOM 0 H ILE A 11 -2.036 -8.207 -1.741 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.152 -8.887 0.011 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.158 -10.733 -1.347 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.828 -9.657 -2.347 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.258 -9.133 -2.924 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.020 -12.368 -1.203 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.520 -11.809 0.411 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.003 -11.166 -0.334 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.272 -10.735 -4.474 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.790 -11.413 -3.759 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.384 -11.945 -3.173 1.00 0.00 H new ATOM 139 N GLY A 12 -3.062 -9.730 2.143 1.00 0.00 N ATOM 140 CA GLY A 12 -2.430 -10.019 3.409 1.00 0.00 C ATOM 141 C GLY A 12 -2.464 -8.815 4.327 1.00 0.00 C ATOM 142 O GLY A 12 -2.262 -8.929 5.541 1.00 0.00 O ATOM 0 H GLY A 12 -4.082 -9.713 2.169 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.935 -10.858 3.887 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.397 -10.322 3.241 1.00 0.00 H new ATOM 146 N TYR A 13 -2.729 -7.662 3.758 1.00 0.00 N ATOM 147 CA TYR A 13 -2.796 -6.441 4.521 1.00 0.00 C ATOM 148 C TYR A 13 -4.255 -6.101 4.766 1.00 0.00 C ATOM 149 O TYR A 13 -4.999 -5.775 3.833 1.00 0.00 O ATOM 150 CB TYR A 13 -2.072 -5.311 3.768 1.00 0.00 C ATOM 151 CG TYR A 13 -1.909 -4.010 4.540 1.00 0.00 C ATOM 152 CD1 TYR A 13 -0.966 -3.895 5.551 1.00 0.00 C ATOM 153 CD2 TYR A 13 -2.670 -2.896 4.233 1.00 0.00 C ATOM 154 CE1 TYR A 13 -0.794 -2.704 6.236 1.00 0.00 C ATOM 155 CE2 TYR A 13 -2.502 -1.703 4.916 1.00 0.00 C ATOM 156 CZ TYR A 13 -1.566 -1.613 5.913 1.00 0.00 C ATOM 157 OH TYR A 13 -1.394 -0.415 6.589 1.00 0.00 O ATOM 0 H TYR A 13 -2.903 -7.546 2.760 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.298 -6.566 5.482 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.084 -5.667 3.477 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.619 -5.102 2.849 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.356 -4.748 5.808 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.408 -2.958 3.447 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.056 -2.632 7.021 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.108 -0.845 4.663 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.019 0.253 6.236 1.00 0.00 H new ATOM 167 N SER A 14 -4.666 -6.237 5.992 1.00 0.00 N ATOM 168 CA SER A 14 -6.027 -5.977 6.393 1.00 0.00 C ATOM 169 C SER A 14 -6.155 -4.610 7.079 1.00 0.00 C ATOM 170 O SER A 14 -7.238 -4.217 7.521 1.00 0.00 O ATOM 171 CB SER A 14 -6.491 -7.112 7.309 1.00 0.00 C ATOM 172 OG SER A 14 -5.505 -7.400 8.312 1.00 0.00 O ATOM 0 H SER A 14 -4.061 -6.536 6.757 1.00 0.00 H new ATOM 0 HA SER A 14 -6.667 -5.941 5.511 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.431 -6.837 7.787 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.684 -8.006 6.717 1.00 0.00 H new ATOM 0 HG SER A 14 -5.825 -8.127 8.886 1.00 0.00 H new ATOM 178 N GLY A 15 -5.047 -3.904 7.165 1.00 0.00 N ATOM 179 CA GLY A 15 -5.034 -2.598 7.773 1.00 0.00 C ATOM 180 C GLY A 15 -5.553 -1.517 6.833 1.00 0.00 C ATOM 181 O GLY A 15 -5.952 -1.822 5.702 1.00 0.00 O ATOM 0 H GLY A 15 -4.141 -4.218 6.818 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.644 -2.614 8.676 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.017 -2.352 8.079 1.00 0.00 H new ATOM 185 N PRO A 16 -5.567 -0.250 7.275 1.00 0.00 N ATOM 186 CA PRO A 16 -6.034 0.881 6.461 1.00 0.00 C ATOM 187 C PRO A 16 -5.203 1.045 5.183 1.00 0.00 C ATOM 188 O PRO A 16 -3.977 1.229 5.233 1.00 0.00 O ATOM 189 CB PRO A 16 -5.869 2.092 7.391 1.00 0.00 C ATOM 190 CG PRO A 16 -4.905 1.641 8.436 1.00 0.00 C ATOM 191 CD PRO A 16 -5.144 0.180 8.610 1.00 0.00 C ATOM 0 HA PRO A 16 -7.059 0.748 6.116 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.489 2.958 6.849 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.822 2.385 7.832 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.877 1.835 8.129 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.064 2.177 9.372 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.242 -0.340 8.934 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.912 -0.016 9.359 1.00 0.00 H new ATOM 199 N THR A 17 -5.876 0.996 4.061 1.00 0.00 N ATOM 200 CA THR A 17 -5.249 0.992 2.757 1.00 0.00 C ATOM 201 C THR A 17 -5.093 2.393 2.146 1.00 0.00 C ATOM 202 O THR A 17 -4.718 2.535 0.971 1.00 0.00 O ATOM 203 CB THR A 17 -6.087 0.104 1.831 1.00 0.00 C ATOM 204 OG1 THR A 17 -7.479 0.491 1.937 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.951 -1.361 2.219 1.00 0.00 C ATOM 0 H THR A 17 -6.895 0.957 4.024 1.00 0.00 H new ATOM 0 HA THR A 17 -4.236 0.606 2.873 1.00 0.00 H new ATOM 0 HB THR A 17 -5.731 0.231 0.809 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.021 -0.072 1.346 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.554 -1.973 1.548 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.906 -1.662 2.143 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.295 -1.499 3.244 1.00 0.00 H new ATOM 213 N VAL A 18 -5.363 3.412 2.931 1.00 0.00 N ATOM 214 CA VAL A 18 -5.290 4.775 2.453 1.00 0.00 C ATOM 215 C VAL A 18 -3.904 5.384 2.697 1.00 0.00 C ATOM 216 O VAL A 18 -3.370 5.354 3.825 1.00 0.00 O ATOM 217 CB VAL A 18 -6.424 5.669 3.061 1.00 0.00 C ATOM 218 CG1 VAL A 18 -6.398 5.674 4.587 1.00 0.00 C ATOM 219 CG2 VAL A 18 -6.369 7.092 2.513 1.00 0.00 C ATOM 0 H VAL A 18 -5.637 3.322 3.909 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.449 4.744 1.375 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.370 5.224 2.753 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.202 6.307 4.963 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.534 4.658 4.957 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.440 6.061 4.933 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.170 7.684 2.956 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.407 7.540 2.761 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.491 7.070 1.430 1.00 0.00 H new ATOM 229 N CYS A 19 -3.325 5.900 1.647 1.00 0.00 N ATOM 230 CA CYS A 19 -2.037 6.547 1.714 1.00 0.00 C ATOM 231 C CYS A 19 -2.183 8.002 2.137 1.00 0.00 C ATOM 232 O CYS A 19 -3.285 8.578 2.083 1.00 0.00 O ATOM 233 CB CYS A 19 -1.329 6.477 0.361 1.00 0.00 C ATOM 234 SG CYS A 19 -0.961 4.793 -0.209 1.00 0.00 S ATOM 0 H CYS A 19 -3.734 5.885 0.713 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.439 6.021 2.458 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.950 6.972 -0.386 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.396 7.038 0.424 1.00 0.00 H new ATOM 239 N ALA A 20 -1.092 8.572 2.592 1.00 0.00 N ATOM 240 CA ALA A 20 -1.028 9.964 2.960 1.00 0.00 C ATOM 241 C ALA A 20 -1.134 10.823 1.713 1.00 0.00 C ATOM 242 O ALA A 20 -0.789 10.369 0.601 1.00 0.00 O ATOM 243 CB ALA A 20 0.275 10.247 3.697 1.00 0.00 C ATOM 0 H ALA A 20 -0.211 8.073 2.718 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.858 10.204 3.624 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.316 11.301 3.972 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.324 9.635 4.598 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.119 10.008 3.050 1.00 0.00 H new ATOM 249 N SER A 21 -1.601 12.032 1.880 1.00 0.00 N ATOM 250 CA SER A 21 -1.783 12.937 0.784 1.00 0.00 C ATOM 251 C SER A 21 -0.469 13.219 0.071 1.00 0.00 C ATOM 252 O SER A 21 0.562 13.513 0.707 1.00 0.00 O ATOM 253 CB SER A 21 -2.436 14.197 1.298 1.00 0.00 C ATOM 254 OG SER A 21 -1.892 14.551 2.563 1.00 0.00 O ATOM 0 H SER A 21 -1.866 12.416 2.787 1.00 0.00 H new ATOM 0 HA SER A 21 -2.436 12.482 0.039 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.284 15.010 0.588 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.512 14.048 1.386 1.00 0.00 H new ATOM 0 HG SER A 21 -2.322 15.370 2.886 1.00 0.00 H new ATOM 260 N GLY A 22 -0.493 13.065 -1.227 1.00 0.00 N ATOM 261 CA GLY A 22 0.675 13.246 -2.019 1.00 0.00 C ATOM 262 C GLY A 22 1.137 11.934 -2.591 1.00 0.00 C ATOM 263 O GLY A 22 1.897 11.902 -3.562 1.00 0.00 O ATOM 0 H GLY A 22 -1.327 12.811 -1.756 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.468 13.948 -2.827 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.468 13.683 -1.412 1.00 0.00 H new ATOM 267 N THR A 23 0.661 10.846 -2.012 1.00 0.00 N ATOM 268 CA THR A 23 1.056 9.529 -2.452 1.00 0.00 C ATOM 269 C THR A 23 -0.164 8.696 -2.852 1.00 0.00 C ATOM 270 O THR A 23 -1.295 8.945 -2.376 1.00 0.00 O ATOM 271 CB THR A 23 1.892 8.784 -1.361 1.00 0.00 C ATOM 272 OG1 THR A 23 1.131 8.624 -0.148 1.00 0.00 O ATOM 273 CG2 THR A 23 3.158 9.556 -1.032 1.00 0.00 C ATOM 0 H THR A 23 -0.000 10.853 -1.235 1.00 0.00 H new ATOM 0 HA THR A 23 1.690 9.657 -3.329 1.00 0.00 H new ATOM 0 HB THR A 23 2.149 7.805 -1.765 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.572 9.416 -0.006 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.724 9.019 -0.271 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.766 9.659 -1.931 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.894 10.545 -0.658 1.00 0.00 H new ATOM 281 N THR A 24 0.044 7.755 -3.734 1.00 0.00 N ATOM 282 CA THR A 24 -0.996 6.866 -4.184 1.00 0.00 C ATOM 283 C THR A 24 -0.608 5.433 -3.854 1.00 0.00 C ATOM 284 O THR A 24 0.582 5.120 -3.798 1.00 0.00 O ATOM 285 CB THR A 24 -1.217 7.006 -5.713 1.00 0.00 C ATOM 286 OG1 THR A 24 0.036 6.867 -6.433 1.00 0.00 O ATOM 287 CG2 THR A 24 -1.856 8.343 -6.056 1.00 0.00 C ATOM 0 H THR A 24 0.951 7.581 -4.166 1.00 0.00 H new ATOM 0 HA THR A 24 -1.925 7.127 -3.676 1.00 0.00 H new ATOM 0 HB THR A 24 -1.892 6.207 -6.018 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.765 6.716 -5.795 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.998 8.412 -7.134 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.821 8.424 -5.556 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.207 9.153 -5.723 1.00 0.00 H new ATOM 295 N CYS A 25 -1.574 4.574 -3.605 1.00 0.00 N ATOM 296 CA CYS A 25 -1.258 3.187 -3.332 1.00 0.00 C ATOM 297 C CYS A 25 -0.896 2.505 -4.630 1.00 0.00 C ATOM 298 O CYS A 25 -1.755 2.264 -5.485 1.00 0.00 O ATOM 299 CB CYS A 25 -2.421 2.453 -2.650 1.00 0.00 C ATOM 300 SG CYS A 25 -2.052 0.724 -2.201 1.00 0.00 S ATOM 0 H CYS A 25 -2.567 4.805 -3.586 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.416 3.155 -2.641 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.702 2.999 -1.749 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.285 2.468 -3.314 1.00 0.00 H new ATOM 305 N GLN A 26 0.361 2.258 -4.815 1.00 0.00 N ATOM 306 CA GLN A 26 0.825 1.635 -5.998 1.00 0.00 C ATOM 307 C GLN A 26 1.083 0.186 -5.760 1.00 0.00 C ATOM 308 O GLN A 26 1.995 -0.198 -5.023 1.00 0.00 O ATOM 309 CB GLN A 26 2.051 2.336 -6.557 1.00 0.00 C ATOM 310 CG GLN A 26 1.766 3.740 -7.064 1.00 0.00 C ATOM 311 CD GLN A 26 0.765 3.748 -8.210 1.00 0.00 C ATOM 312 OE1 GLN A 26 0.671 2.783 -8.986 1.00 0.00 O ATOM 313 NE2 GLN A 26 0.016 4.811 -8.334 1.00 0.00 N ATOM 0 H GLN A 26 1.093 2.487 -4.142 1.00 0.00 H new ATOM 0 HA GLN A 26 0.042 1.719 -6.751 1.00 0.00 H new ATOM 0 HB2 GLN A 26 2.816 2.386 -5.782 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.461 1.740 -7.372 1.00 0.00 H new ATOM 0 HG2 GLN A 26 1.382 4.349 -6.245 1.00 0.00 H new ATOM 0 HG3 GLN A 26 2.697 4.201 -7.394 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.119 5.586 -7.679 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -0.672 4.866 -9.085 1.00 0.00 H new ATOM 322 N VAL A 27 0.263 -0.610 -6.354 1.00 0.00 N ATOM 323 CA VAL A 27 0.362 -2.032 -6.250 1.00 0.00 C ATOM 324 C VAL A 27 1.476 -2.497 -7.159 1.00 0.00 C ATOM 325 O VAL A 27 1.475 -2.191 -8.359 1.00 0.00 O ATOM 326 CB VAL A 27 -0.980 -2.707 -6.641 1.00 0.00 C ATOM 327 CG1 VAL A 27 -0.889 -4.220 -6.538 1.00 0.00 C ATOM 328 CG2 VAL A 27 -2.103 -2.187 -5.759 1.00 0.00 C ATOM 0 H VAL A 27 -0.510 -0.289 -6.937 1.00 0.00 H new ATOM 0 HA VAL A 27 0.581 -2.313 -5.220 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.194 -2.454 -7.680 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.845 -4.662 -6.818 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.110 -4.584 -7.208 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.646 -4.501 -5.513 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.040 -2.667 -6.042 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.880 -2.412 -4.716 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.195 -1.108 -5.886 1.00 0.00 H new ATOM 338 N LEU A 28 2.449 -3.153 -6.590 1.00 0.00 N ATOM 339 CA LEU A 28 3.560 -3.663 -7.349 1.00 0.00 C ATOM 340 C LEU A 28 3.361 -5.149 -7.492 1.00 0.00 C ATOM 341 O LEU A 28 3.102 -5.668 -8.579 1.00 0.00 O ATOM 342 CB LEU A 28 4.893 -3.363 -6.631 1.00 0.00 C ATOM 343 CG LEU A 28 5.201 -1.887 -6.338 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.525 -1.758 -5.604 1.00 0.00 C ATOM 345 CD2 LEU A 28 5.233 -1.072 -7.622 1.00 0.00 C ATOM 0 H LEU A 28 2.496 -3.349 -5.590 1.00 0.00 H new ATOM 0 HA LEU A 28 3.604 -3.186 -8.328 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.900 -3.906 -5.686 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.704 -3.766 -7.237 1.00 0.00 H new ATOM 0 HG LEU A 28 4.406 -1.496 -5.704 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.729 -0.706 -5.404 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.473 -2.303 -4.662 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.324 -2.172 -6.219 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.453 -0.031 -7.387 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.005 -1.465 -8.284 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.264 -1.135 -8.117 1.00 0.00 H new ATOM 357 N ASN A 29 3.465 -5.818 -6.391 1.00 0.00 N ATOM 358 CA ASN A 29 3.181 -7.224 -6.311 1.00 0.00 C ATOM 359 C ASN A 29 1.749 -7.349 -5.853 1.00 0.00 C ATOM 360 O ASN A 29 1.216 -6.385 -5.330 1.00 0.00 O ATOM 361 CB ASN A 29 4.114 -7.923 -5.316 1.00 0.00 C ATOM 362 CG ASN A 29 5.558 -7.952 -5.749 1.00 0.00 C ATOM 363 OD1 ASN A 29 5.985 -8.871 -6.447 1.00 0.00 O ATOM 364 ND2 ASN A 29 6.329 -6.985 -5.322 1.00 0.00 N ATOM 0 H ASN A 29 3.754 -5.402 -5.505 1.00 0.00 H new ATOM 0 HA ASN A 29 3.335 -7.699 -7.280 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.044 -7.419 -4.352 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.769 -8.946 -5.167 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.319 -6.977 -5.566 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.940 -6.239 -4.745 1.00 0.00 H new ATOM 371 N PRO A 30 1.093 -8.508 -6.002 1.00 0.00 N ATOM 372 CA PRO A 30 -0.292 -8.663 -5.540 1.00 0.00 C ATOM 373 C PRO A 30 -0.388 -8.516 -4.019 1.00 0.00 C ATOM 374 O PRO A 30 -1.390 -8.052 -3.478 1.00 0.00 O ATOM 375 CB PRO A 30 -0.664 -10.096 -5.963 1.00 0.00 C ATOM 376 CG PRO A 30 0.339 -10.464 -7.001 1.00 0.00 C ATOM 377 CD PRO A 30 1.598 -9.736 -6.637 1.00 0.00 C ATOM 0 HA PRO A 30 -0.955 -7.906 -5.959 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.624 -10.780 -5.116 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.678 -10.140 -6.361 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.503 -11.541 -7.020 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.005 -10.176 -7.995 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.219 -10.318 -5.956 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.207 -9.517 -7.514 1.00 0.00 H new ATOM 385 N TYR A 31 0.669 -8.900 -3.329 1.00 0.00 N ATOM 386 CA TYR A 31 0.671 -8.813 -1.895 1.00 0.00 C ATOM 387 C TYR A 31 1.433 -7.575 -1.427 1.00 0.00 C ATOM 388 O TYR A 31 1.156 -7.046 -0.355 1.00 0.00 O ATOM 389 CB TYR A 31 1.282 -10.089 -1.282 1.00 0.00 C ATOM 390 CG TYR A 31 0.548 -11.380 -1.635 1.00 0.00 C ATOM 391 CD1 TYR A 31 0.613 -11.924 -2.918 1.00 0.00 C ATOM 392 CD2 TYR A 31 -0.204 -12.050 -0.689 1.00 0.00 C ATOM 393 CE1 TYR A 31 -0.055 -13.083 -3.241 1.00 0.00 C ATOM 394 CE2 TYR A 31 -0.872 -13.214 -1.006 1.00 0.00 C ATOM 395 CZ TYR A 31 -0.795 -13.723 -2.283 1.00 0.00 C ATOM 396 OH TYR A 31 -1.470 -14.875 -2.601 1.00 0.00 O ATOM 0 H TYR A 31 1.526 -9.271 -3.740 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.361 -8.724 -1.555 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.318 -10.174 -1.611 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.300 -9.982 -0.197 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.200 -11.425 -3.674 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.270 -11.656 0.314 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.004 -13.484 -4.242 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.454 -13.725 -0.254 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.945 -15.205 -1.810 1.00 0.00 H new ATOM 406 N TYR A 32 2.372 -7.095 -2.230 1.00 0.00 N ATOM 407 CA TYR A 32 3.110 -5.899 -1.861 1.00 0.00 C ATOM 408 C TYR A 32 2.684 -4.674 -2.668 1.00 0.00 C ATOM 409 O TYR A 32 2.955 -4.584 -3.878 1.00 0.00 O ATOM 410 CB TYR A 32 4.631 -6.101 -1.931 1.00 0.00 C ATOM 411 CG TYR A 32 5.409 -4.898 -1.433 1.00 0.00 C ATOM 412 CD1 TYR A 32 6.069 -4.060 -2.315 1.00 0.00 C ATOM 413 CD2 TYR A 32 5.457 -4.593 -0.077 1.00 0.00 C ATOM 414 CE1 TYR A 32 6.758 -2.955 -1.864 1.00 0.00 C ATOM 415 CE2 TYR A 32 6.146 -3.492 0.382 1.00 0.00 C ATOM 416 CZ TYR A 32 6.795 -2.677 -0.515 1.00 0.00 C ATOM 417 OH TYR A 32 7.477 -1.570 -0.066 1.00 0.00 O ATOM 0 H TYR A 32 2.636 -7.507 -3.125 1.00 0.00 H new ATOM 0 HA TYR A 32 2.854 -5.707 -0.819 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.904 -6.975 -1.339 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.918 -6.312 -2.961 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.044 -4.275 -3.373 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.945 -5.231 0.629 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.267 -2.310 -2.565 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.176 -3.271 1.439 1.00 0.00 H new ATOM 0 HH TYR A 32 7.406 -1.515 0.910 1.00 0.00 H new ATOM 427 N SER A 33 2.109 -3.728 -2.000 1.00 0.00 N ATOM 428 CA SER A 33 1.721 -2.483 -2.601 1.00 0.00 C ATOM 429 C SER A 33 2.359 -1.389 -1.779 1.00 0.00 C ATOM 430 O SER A 33 2.450 -1.529 -0.565 1.00 0.00 O ATOM 431 CB SER A 33 0.208 -2.356 -2.579 1.00 0.00 C ATOM 432 OG SER A 33 -0.397 -3.515 -3.123 1.00 0.00 O ATOM 0 H SER A 33 1.890 -3.794 -1.006 1.00 0.00 H new ATOM 0 HA SER A 33 2.044 -2.420 -3.640 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.135 -2.206 -1.555 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.097 -1.478 -3.149 1.00 0.00 H new ATOM 0 HG SER A 33 -1.335 -3.557 -2.843 1.00 0.00 H new ATOM 438 N GLN A 34 2.793 -0.335 -2.399 1.00 0.00 N ATOM 439 CA GLN A 34 3.524 0.693 -1.704 1.00 0.00 C ATOM 440 C GLN A 34 2.965 2.069 -2.047 1.00 0.00 C ATOM 441 O GLN A 34 2.565 2.307 -3.181 1.00 0.00 O ATOM 442 CB GLN A 34 4.993 0.609 -2.117 1.00 0.00 C ATOM 443 CG GLN A 34 5.898 1.583 -1.399 1.00 0.00 C ATOM 444 CD GLN A 34 7.325 1.563 -1.905 1.00 0.00 C ATOM 445 OE1 GLN A 34 8.007 2.578 -1.871 1.00 0.00 O ATOM 446 NE2 GLN A 34 7.804 0.429 -2.333 1.00 0.00 N ATOM 0 H GLN A 34 2.655 -0.159 -3.394 1.00 0.00 H new ATOM 0 HA GLN A 34 3.428 0.546 -0.628 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.352 -0.404 -1.935 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.067 0.786 -3.190 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.496 2.590 -1.509 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.895 1.353 -0.334 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.211 -0.401 -2.350 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.771 0.372 -2.651 1.00 0.00 H new ATOM 455 N CYS A 35 2.898 2.949 -1.072 1.00 0.00 N ATOM 456 CA CYS A 35 2.461 4.311 -1.330 1.00 0.00 C ATOM 457 C CYS A 35 3.549 5.087 -2.041 1.00 0.00 C ATOM 458 O CYS A 35 4.647 5.313 -1.482 1.00 0.00 O ATOM 459 CB CYS A 35 2.066 5.038 -0.053 1.00 0.00 C ATOM 460 SG CYS A 35 0.696 4.276 0.845 1.00 0.00 S ATOM 0 H CYS A 35 3.137 2.752 -0.100 1.00 0.00 H new ATOM 0 HA CYS A 35 1.578 4.249 -1.966 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.933 5.088 0.605 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.795 6.064 -0.302 1.00 0.00 H new ATOM 465 N LEU A 36 3.258 5.463 -3.253 1.00 0.00 N ATOM 466 CA LEU A 36 4.135 6.228 -4.080 1.00 0.00 C ATOM 467 C LEU A 36 3.386 7.459 -4.521 1.00 0.00 C ATOM 468 O LEU A 36 3.763 8.554 -4.127 1.00 0.00 O ATOM 469 CB LEU A 36 4.609 5.411 -5.290 1.00 0.00 C ATOM 470 CG LEU A 36 5.426 4.144 -4.985 1.00 0.00 C ATOM 471 CD1 LEU A 36 5.752 3.397 -6.268 1.00 0.00 C ATOM 472 CD2 LEU A 36 6.710 4.496 -4.248 1.00 0.00 C ATOM 473 OXT LEU A 36 2.324 7.314 -5.178 1.00 0.00 O ATOM 0 H LEU A 36 2.372 5.236 -3.705 1.00 0.00 H new ATOM 0 HA LEU A 36 5.028 6.508 -3.522 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.733 5.121 -5.870 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.211 6.060 -5.925 1.00 0.00 H new ATOM 0 HG LEU A 36 4.823 3.499 -4.346 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.330 2.504 -6.032 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.826 3.109 -6.767 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.333 4.042 -6.927 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.273 3.585 -4.042 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.312 5.163 -4.865 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.466 4.992 -3.309 1.00 0.00 H new TER 485 LEU A 36 HETATM 486 C1 MAN A 101 5.752 8.380 6.301 1.00 0.00 C HETATM 487 C2 MAN A 101 6.565 9.668 6.080 1.00 0.00 C HETATM 488 C3 MAN A 101 7.573 9.458 4.954 1.00 0.00 C HETATM 489 C4 MAN A 101 8.457 8.267 5.265 1.00 0.00 C HETATM 490 C5 MAN A 101 7.585 7.020 5.465 1.00 0.00 C HETATM 491 C6 MAN A 101 8.373 5.786 5.849 1.00 0.00 C HETATM 492 O2 MAN A 101 7.260 10.023 7.269 1.00 0.00 O HETATM 493 O3 MAN A 101 8.398 10.606 4.834 1.00 0.00 O HETATM 494 O4 MAN A 101 9.366 8.097 4.197 1.00 0.00 O HETATM 495 O5 MAN A 101 6.643 7.271 6.545 1.00 0.00 O HETATM 496 O6 MAN A 101 7.508 4.673 6.097 1.00 0.00 O HETATM 0 HO6 MAN A 101 6.660 4.994 6.469 1.00 0.00 H new HETATM 0 HO4 MAN A 101 10.047 7.439 4.449 1.00 0.00 H new HETATM 0 HO3 MAN A 101 9.290 10.338 4.529 1.00 0.00 H new HETATM 0 HO2 MAN A 101 8.115 10.440 7.036 1.00 0.00 H new HETATM 0 H62 MAN A 101 9.072 5.535 5.051 1.00 0.00 H new HETATM 0 H61 MAN A 101 8.967 5.993 6.739 1.00 0.00 H new HETATM 0 H5 MAN A 101 7.097 6.832 4.508 1.00 0.00 H new HETATM 0 H4 MAN A 101 9.019 8.430 6.185 1.00 0.00 H new HETATM 0 H3 MAN A 101 7.028 9.284 4.026 1.00 0.00 H new HETATM 0 H2 MAN A 101 5.877 10.470 5.813 1.00 0.00 H new