USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=15 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= -2.37 K(o=-2.4,f=-0.78) USER MOD Set 2.1: A 2 GLN : amide:sc= -0.0719 K(o=0.15,f=-1.1) USER MOD Set 2.2: A 13 TYR OH : rot -172:sc= 0.22 USER MOD Single : A 1 THR N :NH3+ 151:sc= 0.148 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0579 USER MOD Single : A 4 HIS : no HD1:sc= -0.122 X(o=-0.12,f=-0.042) USER MOD Single : A 7 GLN : amide:sc= -2.4! X(o=-2.4!,f=-2) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0235 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00409 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -5:sc= 0.969 USER MOD Single : A 24 THR OG1 : rot 14:sc= 1.19 USER MOD Single : A 26 GLN : amide:sc= -0.182 K(o=-0.18,f=-1.3) USER MOD Single : A 29 ASN : amide:sc= -0.19 X(o=-0.19,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 101 MAN O2 : rot 148:sc= 0.046 USER MOD Single : A 101 MAN O3 : rot 155:sc= 0.0721 USER MOD Single : A 101 MAN O4 : rot 170:sc= 0.0246 USER MOD Single : A 101 MAN O6 : rot -33:sc= 0.205 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -2.118 6.400 9.181 1.00 0.00 N ATOM 2 CA THR A 1 -2.194 6.437 7.738 1.00 0.00 C ATOM 3 C THR A 1 -0.886 5.898 7.162 1.00 0.00 C ATOM 4 O THR A 1 0.192 6.142 7.726 1.00 0.00 O ATOM 5 CB THR A 1 -2.395 7.899 7.280 1.00 0.00 C ATOM 6 OG1 THR A 1 -3.471 8.490 8.028 1.00 0.00 O ATOM 7 CG2 THR A 1 -2.732 7.971 5.802 1.00 0.00 C ATOM 0 H1 THR A 1 -2.709 7.157 9.579 1.00 0.00 H new ATOM 0 H2 THR A 1 -2.459 5.479 9.523 1.00 0.00 H new ATOM 0 H3 THR A 1 -1.131 6.537 9.480 1.00 0.00 H new ATOM 0 HA THR A 1 -3.029 5.829 7.390 1.00 0.00 H new ATOM 0 HB THR A 1 -1.464 8.439 7.454 1.00 0.00 H new ATOM 0 HG1 THR A 1 -3.599 9.418 7.740 1.00 0.00 H new ATOM 0 HG21 THR A 1 -2.868 9.012 5.510 1.00 0.00 H new ATOM 0 HG22 THR A 1 -1.919 7.534 5.222 1.00 0.00 H new ATOM 0 HG23 THR A 1 -3.652 7.418 5.611 1.00 0.00 H new ATOM 17 N GLN A 2 -0.969 5.162 6.065 1.00 0.00 N ATOM 18 CA GLN A 2 0.209 4.629 5.432 1.00 0.00 C ATOM 19 C GLN A 2 0.833 5.752 4.608 1.00 0.00 C ATOM 20 O GLN A 2 0.134 6.462 3.889 1.00 0.00 O ATOM 21 CB GLN A 2 -0.158 3.427 4.548 1.00 0.00 C ATOM 22 CG GLN A 2 1.039 2.647 4.023 1.00 0.00 C ATOM 23 CD GLN A 2 1.849 2.009 5.133 1.00 0.00 C ATOM 24 OE1 GLN A 2 2.782 2.615 5.673 1.00 0.00 O ATOM 25 NE2 GLN A 2 1.521 0.790 5.470 1.00 0.00 N ATOM 0 H GLN A 2 -1.845 4.924 5.600 1.00 0.00 H new ATOM 0 HA GLN A 2 0.922 4.273 6.175 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -0.795 2.752 5.119 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.747 3.780 3.701 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.692 1.872 3.340 1.00 0.00 H new ATOM 0 HG3 GLN A 2 1.680 3.315 3.448 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.745 0.323 5.001 1.00 0.00 H new ATOM 0 HE22 GLN A 2 2.041 0.306 6.202 1.00 0.00 H new ATOM 34 N SER A 3 2.101 5.949 4.743 1.00 0.00 N ATOM 35 CA SER A 3 2.757 7.031 4.066 1.00 0.00 C ATOM 36 C SER A 3 3.662 6.476 2.962 1.00 0.00 C ATOM 37 O SER A 3 3.554 5.296 2.604 1.00 0.00 O ATOM 38 CB SER A 3 3.525 7.882 5.097 1.00 0.00 C ATOM 39 OG SER A 3 4.097 9.099 4.503 1.00 0.00 O ATOM 0 H SER A 3 2.714 5.373 5.320 1.00 0.00 H new ATOM 0 HA SER A 3 2.029 7.682 3.582 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.853 8.159 5.909 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.324 7.284 5.535 1.00 0.00 H new ATOM 44 N HIS A 4 4.512 7.332 2.404 1.00 0.00 N ATOM 45 CA HIS A 4 5.415 6.969 1.325 1.00 0.00 C ATOM 46 C HIS A 4 6.283 5.794 1.741 1.00 0.00 C ATOM 47 O HIS A 4 6.935 5.842 2.789 1.00 0.00 O ATOM 48 CB HIS A 4 6.291 8.177 0.947 1.00 0.00 C ATOM 49 CG HIS A 4 7.201 7.957 -0.232 1.00 0.00 C ATOM 50 ND1 HIS A 4 8.567 8.054 -0.155 1.00 0.00 N ATOM 51 CD2 HIS A 4 6.921 7.679 -1.527 1.00 0.00 C ATOM 52 CE1 HIS A 4 9.091 7.841 -1.342 1.00 0.00 C ATOM 53 NE2 HIS A 4 8.113 7.611 -2.194 1.00 0.00 N ATOM 0 H HIS A 4 4.592 8.307 2.694 1.00 0.00 H new ATOM 0 HA HIS A 4 4.829 6.674 0.455 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.641 9.025 0.732 1.00 0.00 H new ATOM 0 HB3 HIS A 4 6.898 8.451 1.810 1.00 0.00 H new ATOM 0 HD2 HIS A 4 5.939 7.537 -1.954 1.00 0.00 H new ATOM 0 HE1 HIS A 4 10.145 7.853 -1.578 1.00 0.00 H new ATOM 0 HE2 HIS A 4 8.226 7.414 -3.188 1.00 0.00 H new ATOM 62 N ALA A 5 6.266 4.758 0.910 1.00 0.00 N ATOM 63 CA ALA A 5 7.000 3.518 1.137 1.00 0.00 C ATOM 64 C ALA A 5 6.409 2.726 2.295 1.00 0.00 C ATOM 65 O ALA A 5 6.911 2.756 3.416 1.00 0.00 O ATOM 66 CB ALA A 5 8.509 3.733 1.292 1.00 0.00 C ATOM 0 H ALA A 5 5.731 4.756 0.042 1.00 0.00 H new ATOM 0 HA ALA A 5 6.881 2.918 0.235 1.00 0.00 H new ATOM 0 HB1 ALA A 5 8.998 2.773 1.458 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.906 4.191 0.386 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.698 4.388 2.142 1.00 0.00 H new ATOM 72 N GLY A 6 5.307 2.078 2.018 1.00 0.00 N ATOM 73 CA GLY A 6 4.618 1.266 2.977 1.00 0.00 C ATOM 74 C GLY A 6 3.559 0.478 2.267 1.00 0.00 C ATOM 75 O GLY A 6 3.115 0.905 1.184 1.00 0.00 O ATOM 0 H GLY A 6 4.858 2.103 1.102 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.317 0.595 3.476 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.170 1.891 3.749 1.00 0.00 H new ATOM 79 N GLN A 7 3.159 -0.647 2.824 1.00 0.00 N ATOM 80 CA GLN A 7 2.167 -1.497 2.196 1.00 0.00 C ATOM 81 C GLN A 7 0.781 -0.925 2.398 1.00 0.00 C ATOM 82 O GLN A 7 0.238 -0.949 3.490 1.00 0.00 O ATOM 83 CB GLN A 7 2.257 -2.941 2.695 1.00 0.00 C ATOM 84 CG GLN A 7 1.296 -3.915 2.005 1.00 0.00 C ATOM 85 CD GLN A 7 1.555 -5.363 2.414 1.00 0.00 C ATOM 86 OE1 GLN A 7 2.678 -5.732 2.746 1.00 0.00 O ATOM 87 NE2 GLN A 7 0.542 -6.197 2.362 1.00 0.00 N ATOM 0 H GLN A 7 3.508 -0.996 3.717 1.00 0.00 H new ATOM 0 HA GLN A 7 2.374 -1.522 1.126 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.278 -3.297 2.555 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.059 -2.954 3.767 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.269 -3.647 2.253 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.398 -3.820 0.924 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.380 -5.862 2.083 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.677 -7.179 2.601 1.00 0.00 H new ATOM 96 N CYS A 8 0.238 -0.398 1.345 1.00 0.00 N ATOM 97 CA CYS A 8 -1.054 0.258 1.379 1.00 0.00 C ATOM 98 C CYS A 8 -2.203 -0.688 1.161 1.00 0.00 C ATOM 99 O CYS A 8 -3.209 -0.601 1.827 1.00 0.00 O ATOM 100 CB CYS A 8 -1.092 1.326 0.323 1.00 0.00 C ATOM 101 SG CYS A 8 -0.501 0.743 -1.317 1.00 0.00 S ATOM 0 H CYS A 8 0.675 -0.405 0.423 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.171 0.682 2.376 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.113 1.694 0.224 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.479 2.168 0.645 1.00 0.00 H new ATOM 106 N GLY A 9 -2.058 -1.593 0.237 1.00 0.00 N ATOM 107 CA GLY A 9 -3.170 -2.423 -0.098 1.00 0.00 C ATOM 108 C GLY A 9 -2.747 -3.634 -0.818 1.00 0.00 C ATOM 109 O GLY A 9 -3.199 -3.901 -1.922 1.00 0.00 O ATOM 0 H GLY A 9 -1.200 -1.771 -0.286 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.700 -2.707 0.812 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.872 -1.860 -0.713 1.00 0.00 H new ATOM 113 N GLY A 10 -1.840 -4.343 -0.228 1.00 0.00 N ATOM 114 CA GLY A 10 -1.423 -5.582 -0.790 1.00 0.00 C ATOM 115 C GLY A 10 -2.196 -6.682 -0.136 1.00 0.00 C ATOM 116 O GLY A 10 -2.588 -6.528 1.033 1.00 0.00 O ATOM 0 H GLY A 10 -1.375 -4.084 0.642 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.594 -5.587 -1.866 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.354 -5.727 -0.637 1.00 0.00 H new ATOM 120 N ILE A 11 -2.440 -7.757 -0.853 1.00 0.00 N ATOM 121 CA ILE A 11 -3.216 -8.875 -0.328 1.00 0.00 C ATOM 122 C ILE A 11 -2.561 -9.431 0.953 1.00 0.00 C ATOM 123 O ILE A 11 -1.379 -9.824 0.952 1.00 0.00 O ATOM 124 CB ILE A 11 -3.363 -10.005 -1.387 1.00 0.00 C ATOM 125 CG1 ILE A 11 -3.967 -9.443 -2.687 1.00 0.00 C ATOM 126 CG2 ILE A 11 -4.238 -11.138 -0.843 1.00 0.00 C ATOM 127 CD1 ILE A 11 -4.058 -10.451 -3.819 1.00 0.00 C ATOM 0 H ILE A 11 -2.112 -7.887 -1.810 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.212 -8.505 -0.085 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.373 -10.405 -1.605 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.966 -9.061 -2.475 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.365 -8.596 -3.017 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.330 -11.920 -1.597 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.780 -11.552 0.055 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.227 -10.749 -0.600 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.494 -9.974 -4.697 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.060 -10.816 -4.062 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.685 -11.288 -3.512 1.00 0.00 H new ATOM 139 N GLY A 12 -3.310 -9.412 2.040 1.00 0.00 N ATOM 140 CA GLY A 12 -2.803 -9.888 3.307 1.00 0.00 C ATOM 141 C GLY A 12 -2.577 -8.754 4.291 1.00 0.00 C ATOM 142 O GLY A 12 -2.044 -8.957 5.379 1.00 0.00 O ATOM 0 H GLY A 12 -4.271 -9.071 2.068 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.506 -10.603 3.733 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.866 -10.420 3.146 1.00 0.00 H new ATOM 146 N TYR A 13 -2.946 -7.561 3.893 1.00 0.00 N ATOM 147 CA TYR A 13 -2.833 -6.389 4.740 1.00 0.00 C ATOM 148 C TYR A 13 -4.210 -6.023 5.284 1.00 0.00 C ATOM 149 O TYR A 13 -5.139 -5.766 4.521 1.00 0.00 O ATOM 150 CB TYR A 13 -2.212 -5.238 3.930 1.00 0.00 C ATOM 151 CG TYR A 13 -2.082 -3.903 4.631 1.00 0.00 C ATOM 152 CD1 TYR A 13 -1.212 -3.717 5.700 1.00 0.00 C ATOM 153 CD2 TYR A 13 -2.806 -2.813 4.185 1.00 0.00 C ATOM 154 CE1 TYR A 13 -1.080 -2.473 6.303 1.00 0.00 C ATOM 155 CE2 TYR A 13 -2.684 -1.582 4.779 1.00 0.00 C ATOM 156 CZ TYR A 13 -1.826 -1.409 5.834 1.00 0.00 C ATOM 157 OH TYR A 13 -1.702 -0.162 6.411 1.00 0.00 O ATOM 0 H TYR A 13 -3.335 -7.370 2.970 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.182 -6.592 5.590 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.219 -5.549 3.604 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.811 -5.093 3.031 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.631 -4.551 6.066 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.482 -2.933 3.351 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.400 -2.339 7.131 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.265 -0.748 4.415 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.386 0.437 6.045 1.00 0.00 H new ATOM 167 N SER A 14 -4.339 -6.030 6.584 1.00 0.00 N ATOM 168 CA SER A 14 -5.596 -5.764 7.246 1.00 0.00 C ATOM 169 C SER A 14 -5.691 -4.322 7.763 1.00 0.00 C ATOM 170 O SER A 14 -6.697 -3.929 8.369 1.00 0.00 O ATOM 171 CB SER A 14 -5.759 -6.771 8.382 1.00 0.00 C ATOM 172 OG SER A 14 -4.573 -6.835 9.174 1.00 0.00 O ATOM 0 H SER A 14 -3.568 -6.222 7.223 1.00 0.00 H new ATOM 0 HA SER A 14 -6.407 -5.875 6.526 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.605 -6.487 9.008 1.00 0.00 H new ATOM 0 HB3 SER A 14 -5.982 -7.756 7.972 1.00 0.00 H new ATOM 0 HG SER A 14 -4.697 -7.484 9.898 1.00 0.00 H new ATOM 178 N GLY A 15 -4.660 -3.546 7.519 1.00 0.00 N ATOM 179 CA GLY A 15 -4.644 -2.177 7.977 1.00 0.00 C ATOM 180 C GLY A 15 -5.325 -1.235 7.002 1.00 0.00 C ATOM 181 O GLY A 15 -5.867 -1.689 5.983 1.00 0.00 O ATOM 0 H GLY A 15 -3.826 -3.838 7.009 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.140 -2.115 8.946 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.612 -1.858 8.126 1.00 0.00 H new ATOM 185 N PRO A 16 -5.303 0.080 7.269 1.00 0.00 N ATOM 186 CA PRO A 16 -5.936 1.074 6.403 1.00 0.00 C ATOM 187 C PRO A 16 -5.243 1.157 5.038 1.00 0.00 C ATOM 188 O PRO A 16 -4.020 1.292 4.958 1.00 0.00 O ATOM 189 CB PRO A 16 -5.764 2.393 7.175 1.00 0.00 C ATOM 190 CG PRO A 16 -4.596 2.158 8.068 1.00 0.00 C ATOM 191 CD PRO A 16 -4.650 0.706 8.440 1.00 0.00 C ATOM 0 HA PRO A 16 -6.977 0.832 6.190 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.583 3.228 6.498 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.659 2.636 7.748 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.662 2.397 7.560 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.648 2.791 8.954 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.654 0.297 8.612 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.222 0.546 9.354 1.00 0.00 H new ATOM 199 N THR A 17 -6.028 1.100 3.986 1.00 0.00 N ATOM 200 CA THR A 17 -5.523 1.121 2.620 1.00 0.00 C ATOM 201 C THR A 17 -5.370 2.550 2.096 1.00 0.00 C ATOM 202 O THR A 17 -5.110 2.782 0.905 1.00 0.00 O ATOM 203 CB THR A 17 -6.465 0.309 1.692 1.00 0.00 C ATOM 204 OG1 THR A 17 -7.833 0.775 1.835 1.00 0.00 O ATOM 205 CG2 THR A 17 -6.403 -1.176 2.024 1.00 0.00 C ATOM 0 H THR A 17 -7.044 1.037 4.048 1.00 0.00 H new ATOM 0 HA THR A 17 -4.534 0.662 2.623 1.00 0.00 H new ATOM 0 HB THR A 17 -6.134 0.456 0.664 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.418 0.257 1.244 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.071 -1.725 1.361 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.383 -1.536 1.891 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.710 -1.331 3.058 1.00 0.00 H new ATOM 213 N VAL A 18 -5.502 3.499 2.985 1.00 0.00 N ATOM 214 CA VAL A 18 -5.418 4.881 2.631 1.00 0.00 C ATOM 215 C VAL A 18 -3.994 5.409 2.832 1.00 0.00 C ATOM 216 O VAL A 18 -3.400 5.290 3.926 1.00 0.00 O ATOM 217 CB VAL A 18 -6.479 5.751 3.398 1.00 0.00 C ATOM 218 CG1 VAL A 18 -6.333 5.645 4.915 1.00 0.00 C ATOM 219 CG2 VAL A 18 -6.434 7.209 2.947 1.00 0.00 C ATOM 0 H VAL A 18 -5.671 3.329 3.976 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.657 4.965 1.571 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.457 5.345 3.142 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.089 6.264 5.397 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.464 4.607 5.222 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.341 5.988 5.210 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.180 7.783 3.497 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.443 7.620 3.142 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.646 7.266 1.879 1.00 0.00 H new ATOM 229 N CYS A 19 -3.444 5.937 1.772 1.00 0.00 N ATOM 230 CA CYS A 19 -2.138 6.534 1.805 1.00 0.00 C ATOM 231 C CYS A 19 -2.269 7.993 2.176 1.00 0.00 C ATOM 232 O CYS A 19 -3.361 8.579 2.091 1.00 0.00 O ATOM 233 CB CYS A 19 -1.430 6.411 0.448 1.00 0.00 C ATOM 234 SG CYS A 19 -1.175 4.703 -0.131 1.00 0.00 S ATOM 0 H CYS A 19 -3.893 5.965 0.856 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.538 6.007 2.547 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.012 6.950 -0.300 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.461 6.905 0.514 1.00 0.00 H new ATOM 239 N ALA A 20 -1.192 8.560 2.633 1.00 0.00 N ATOM 240 CA ALA A 20 -1.145 9.957 2.962 1.00 0.00 C ATOM 241 C ALA A 20 -1.159 10.772 1.683 1.00 0.00 C ATOM 242 O ALA A 20 -0.630 10.318 0.654 1.00 0.00 O ATOM 243 CB ALA A 20 0.113 10.252 3.762 1.00 0.00 C ATOM 0 H ALA A 20 -0.314 8.064 2.790 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.013 10.224 3.565 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.146 11.313 4.010 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.106 9.665 4.680 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.990 9.990 3.170 1.00 0.00 H new ATOM 249 N SER A 21 -1.783 11.933 1.726 1.00 0.00 N ATOM 250 CA SER A 21 -1.810 12.834 0.598 1.00 0.00 C ATOM 251 C SER A 21 -0.387 13.108 0.106 1.00 0.00 C ATOM 252 O SER A 21 0.523 13.420 0.904 1.00 0.00 O ATOM 253 CB SER A 21 -2.519 14.116 0.990 1.00 0.00 C ATOM 254 OG SER A 21 -3.873 13.843 1.354 1.00 0.00 O ATOM 0 H SER A 21 -2.285 12.275 2.546 1.00 0.00 H new ATOM 0 HA SER A 21 -2.360 12.376 -0.224 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.999 14.587 1.824 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.494 14.822 0.160 1.00 0.00 H new ATOM 0 HG SER A 21 -4.319 14.678 1.606 1.00 0.00 H new ATOM 260 N GLY A 22 -0.197 12.964 -1.174 1.00 0.00 N ATOM 261 CA GLY A 22 1.108 13.055 -1.752 1.00 0.00 C ATOM 262 C GLY A 22 1.553 11.716 -2.281 1.00 0.00 C ATOM 263 O GLY A 22 2.473 11.638 -3.094 1.00 0.00 O ATOM 0 H GLY A 22 -0.944 12.780 -1.844 1.00 0.00 H new ATOM 0 HA2 GLY A 22 1.103 13.787 -2.560 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.818 13.410 -1.005 1.00 0.00 H new ATOM 267 N THR A 23 0.881 10.657 -1.840 1.00 0.00 N ATOM 268 CA THR A 23 1.200 9.319 -2.275 1.00 0.00 C ATOM 269 C THR A 23 -0.061 8.546 -2.668 1.00 0.00 C ATOM 270 O THR A 23 -1.132 8.730 -2.069 1.00 0.00 O ATOM 271 CB THR A 23 1.982 8.523 -1.195 1.00 0.00 C ATOM 272 OG1 THR A 23 1.278 8.517 0.060 1.00 0.00 O ATOM 273 CG2 THR A 23 3.367 9.087 -0.987 1.00 0.00 C ATOM 0 H THR A 23 0.108 10.710 -1.177 1.00 0.00 H new ATOM 0 HA THR A 23 1.840 9.426 -3.150 1.00 0.00 H new ATOM 0 HB THR A 23 2.070 7.500 -1.560 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.481 9.082 -0.010 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.886 8.506 -0.225 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.924 9.038 -1.923 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.292 10.125 -0.663 1.00 0.00 H new ATOM 281 N THR A 24 0.063 7.710 -3.668 1.00 0.00 N ATOM 282 CA THR A 24 -1.023 6.879 -4.121 1.00 0.00 C ATOM 283 C THR A 24 -0.651 5.416 -3.919 1.00 0.00 C ATOM 284 O THR A 24 0.527 5.083 -3.913 1.00 0.00 O ATOM 285 CB THR A 24 -1.359 7.157 -5.612 1.00 0.00 C ATOM 286 OG1 THR A 24 -0.160 7.127 -6.425 1.00 0.00 O ATOM 287 CG2 THR A 24 -2.050 8.504 -5.772 1.00 0.00 C ATOM 0 H THR A 24 0.928 7.586 -4.195 1.00 0.00 H new ATOM 0 HA THR A 24 -1.913 7.112 -3.537 1.00 0.00 H new ATOM 0 HB THR A 24 -2.035 6.371 -5.949 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.572 6.722 -5.914 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.275 8.675 -6.825 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.977 8.508 -5.198 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.394 9.295 -5.408 1.00 0.00 H new ATOM 295 N CYS A 25 -1.615 4.556 -3.734 1.00 0.00 N ATOM 296 CA CYS A 25 -1.314 3.157 -3.525 1.00 0.00 C ATOM 297 C CYS A 25 -0.975 2.513 -4.860 1.00 0.00 C ATOM 298 O CYS A 25 -1.829 2.416 -5.749 1.00 0.00 O ATOM 299 CB CYS A 25 -2.490 2.433 -2.847 1.00 0.00 C ATOM 300 SG CYS A 25 -2.172 0.673 -2.459 1.00 0.00 S ATOM 0 H CYS A 25 -2.608 4.791 -3.723 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.455 3.073 -2.859 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.740 2.957 -1.924 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.363 2.497 -3.496 1.00 0.00 H new ATOM 305 N GLN A 26 0.267 2.136 -5.035 1.00 0.00 N ATOM 306 CA GLN A 26 0.692 1.525 -6.261 1.00 0.00 C ATOM 307 C GLN A 26 1.025 0.065 -6.032 1.00 0.00 C ATOM 308 O GLN A 26 1.789 -0.286 -5.124 1.00 0.00 O ATOM 309 CB GLN A 26 1.869 2.282 -6.888 1.00 0.00 C ATOM 310 CG GLN A 26 1.553 3.743 -7.200 1.00 0.00 C ATOM 311 CD GLN A 26 2.637 4.426 -8.009 1.00 0.00 C ATOM 312 OE1 GLN A 26 3.326 3.794 -8.812 1.00 0.00 O ATOM 313 NE2 GLN A 26 2.822 5.707 -7.792 1.00 0.00 N ATOM 0 H GLN A 26 1.003 2.244 -4.337 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.132 1.578 -6.973 1.00 0.00 H new ATOM 0 HB2 GLN A 26 2.721 2.239 -6.210 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.167 1.778 -7.807 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.612 3.796 -7.747 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.409 4.285 -6.265 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.234 6.201 -7.120 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.554 6.209 -8.295 1.00 0.00 H new ATOM 322 N VAL A 27 0.443 -0.775 -6.832 1.00 0.00 N ATOM 323 CA VAL A 27 0.623 -2.197 -6.721 1.00 0.00 C ATOM 324 C VAL A 27 1.931 -2.603 -7.387 1.00 0.00 C ATOM 325 O VAL A 27 2.083 -2.483 -8.607 1.00 0.00 O ATOM 326 CB VAL A 27 -0.572 -2.960 -7.371 1.00 0.00 C ATOM 327 CG1 VAL A 27 -0.406 -4.469 -7.244 1.00 0.00 C ATOM 328 CG2 VAL A 27 -1.890 -2.518 -6.747 1.00 0.00 C ATOM 0 H VAL A 27 -0.178 -0.493 -7.590 1.00 0.00 H new ATOM 0 HA VAL A 27 0.660 -2.462 -5.664 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.584 -2.713 -8.433 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.256 -4.969 -7.708 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.512 -4.777 -7.743 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.355 -4.742 -6.190 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.713 -3.060 -7.212 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.875 -2.729 -5.678 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.026 -1.448 -6.904 1.00 0.00 H new ATOM 338 N LEU A 28 2.885 -3.014 -6.588 1.00 0.00 N ATOM 339 CA LEU A 28 4.150 -3.480 -7.096 1.00 0.00 C ATOM 340 C LEU A 28 4.015 -4.974 -7.320 1.00 0.00 C ATOM 341 O LEU A 28 3.943 -5.448 -8.454 1.00 0.00 O ATOM 342 CB LEU A 28 5.283 -3.168 -6.098 1.00 0.00 C ATOM 343 CG LEU A 28 5.447 -1.696 -5.697 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.597 -1.535 -4.722 1.00 0.00 C ATOM 345 CD2 LEU A 28 5.656 -0.816 -6.920 1.00 0.00 C ATOM 0 H LEU A 28 2.806 -3.035 -5.571 1.00 0.00 H new ATOM 0 HA LEU A 28 4.404 -2.977 -8.029 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.113 -3.752 -5.194 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.223 -3.512 -6.529 1.00 0.00 H new ATOM 0 HG LEU A 28 4.528 -1.376 -5.205 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.698 -0.485 -4.449 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.401 -2.125 -3.827 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.520 -1.879 -5.188 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.769 0.222 -6.606 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.554 -1.135 -7.449 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.795 -0.903 -7.582 1.00 0.00 H new ATOM 357 N ASN A 29 3.985 -5.702 -6.246 1.00 0.00 N ATOM 358 CA ASN A 29 3.662 -7.105 -6.282 1.00 0.00 C ATOM 359 C ASN A 29 2.180 -7.222 -5.971 1.00 0.00 C ATOM 360 O ASN A 29 1.595 -6.264 -5.462 1.00 0.00 O ATOM 361 CB ASN A 29 4.474 -7.918 -5.256 1.00 0.00 C ATOM 362 CG ASN A 29 5.960 -7.980 -5.540 1.00 0.00 C ATOM 363 OD1 ASN A 29 6.428 -8.840 -6.293 1.00 0.00 O ATOM 364 ND2 ASN A 29 6.718 -7.130 -4.903 1.00 0.00 N ATOM 0 H ASN A 29 4.184 -5.343 -5.312 1.00 0.00 H new ATOM 0 HA ASN A 29 3.908 -7.510 -7.264 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.323 -7.485 -4.267 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.080 -8.934 -5.223 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.731 -7.163 -5.019 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.298 -6.433 -4.289 1.00 0.00 H new ATOM 371 N PRO A 30 1.531 -8.353 -6.236 1.00 0.00 N ATOM 372 CA PRO A 30 0.121 -8.532 -5.879 1.00 0.00 C ATOM 373 C PRO A 30 -0.079 -8.479 -4.359 1.00 0.00 C ATOM 374 O PRO A 30 -1.100 -7.982 -3.859 1.00 0.00 O ATOM 375 CB PRO A 30 -0.212 -9.928 -6.411 1.00 0.00 C ATOM 376 CG PRO A 30 0.816 -10.184 -7.449 1.00 0.00 C ATOM 377 CD PRO A 30 2.060 -9.528 -6.944 1.00 0.00 C ATOM 0 HA PRO A 30 -0.515 -7.750 -6.293 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.171 -10.675 -5.618 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.217 -9.964 -6.831 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.968 -11.253 -7.597 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.515 -9.769 -8.411 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.624 -10.183 -6.280 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.729 -9.246 -7.757 1.00 0.00 H new ATOM 385 N TYR A 31 0.906 -8.962 -3.611 1.00 0.00 N ATOM 386 CA TYR A 31 0.782 -8.950 -2.174 1.00 0.00 C ATOM 387 C TYR A 31 1.494 -7.738 -1.578 1.00 0.00 C ATOM 388 O TYR A 31 1.114 -7.256 -0.519 1.00 0.00 O ATOM 389 CB TYR A 31 1.338 -10.253 -1.576 1.00 0.00 C ATOM 390 CG TYR A 31 0.679 -11.498 -2.139 1.00 0.00 C ATOM 391 CD1 TYR A 31 -0.480 -12.005 -1.580 1.00 0.00 C ATOM 392 CD2 TYR A 31 1.207 -12.151 -3.247 1.00 0.00 C ATOM 393 CE1 TYR A 31 -1.097 -13.121 -2.108 1.00 0.00 C ATOM 394 CE2 TYR A 31 0.602 -13.267 -3.775 1.00 0.00 C ATOM 395 CZ TYR A 31 -0.553 -13.746 -3.204 1.00 0.00 C ATOM 396 OH TYR A 31 -1.173 -14.857 -3.739 1.00 0.00 O ATOM 0 H TYR A 31 1.775 -9.356 -3.971 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.276 -8.878 -1.923 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.411 -10.302 -1.762 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.203 -10.236 -0.495 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.909 -11.520 -0.716 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.111 -11.774 -3.702 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.004 -13.501 -1.661 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.031 -13.764 -4.632 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.661 -15.178 -4.511 1.00 0.00 H new ATOM 406 N TYR A 32 2.504 -7.218 -2.261 1.00 0.00 N ATOM 407 CA TYR A 32 3.140 -6.010 -1.781 1.00 0.00 C ATOM 408 C TYR A 32 2.749 -4.810 -2.638 1.00 0.00 C ATOM 409 O TYR A 32 3.153 -4.704 -3.789 1.00 0.00 O ATOM 410 CB TYR A 32 4.667 -6.155 -1.701 1.00 0.00 C ATOM 411 CG TYR A 32 5.344 -5.008 -0.968 1.00 0.00 C ATOM 412 CD1 TYR A 32 6.093 -4.046 -1.644 1.00 0.00 C ATOM 413 CD2 TYR A 32 5.220 -4.887 0.410 1.00 0.00 C ATOM 414 CE1 TYR A 32 6.700 -3.002 -0.959 1.00 0.00 C ATOM 415 CE2 TYR A 32 5.818 -3.853 1.097 1.00 0.00 C ATOM 416 CZ TYR A 32 6.558 -2.914 0.414 1.00 0.00 C ATOM 417 OH TYR A 32 7.147 -1.874 1.110 1.00 0.00 O ATOM 0 H TYR A 32 2.889 -7.603 -3.124 1.00 0.00 H new ATOM 0 HA TYR A 32 2.780 -5.838 -0.767 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.910 -7.091 -1.199 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.072 -6.221 -2.711 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.203 -4.114 -2.716 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.642 -5.619 0.955 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.279 -2.264 -1.494 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.707 -3.779 2.169 1.00 0.00 H new ATOM 0 HH TYR A 32 6.946 -1.964 2.065 1.00 0.00 H new ATOM 427 N SER A 33 2.029 -3.903 -2.075 1.00 0.00 N ATOM 428 CA SER A 33 1.645 -2.699 -2.767 1.00 0.00 C ATOM 429 C SER A 33 2.126 -1.542 -1.921 1.00 0.00 C ATOM 430 O SER A 33 2.033 -1.616 -0.705 1.00 0.00 O ATOM 431 CB SER A 33 0.131 -2.682 -2.959 1.00 0.00 C ATOM 432 OG SER A 33 -0.290 -3.885 -3.609 1.00 0.00 O ATOM 0 H SER A 33 1.683 -3.966 -1.118 1.00 0.00 H new ATOM 0 HA SER A 33 2.088 -2.635 -3.761 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.366 -2.587 -1.994 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.159 -1.816 -3.554 1.00 0.00 H new ATOM 0 HG SER A 33 -1.263 -3.869 -3.728 1.00 0.00 H new ATOM 438 N GLN A 34 2.620 -0.501 -2.534 1.00 0.00 N ATOM 439 CA GLN A 34 3.302 0.541 -1.802 1.00 0.00 C ATOM 440 C GLN A 34 2.775 1.938 -2.153 1.00 0.00 C ATOM 441 O GLN A 34 2.456 2.212 -3.305 1.00 0.00 O ATOM 442 CB GLN A 34 4.796 0.431 -2.116 1.00 0.00 C ATOM 443 CG GLN A 34 5.674 1.437 -1.419 1.00 0.00 C ATOM 444 CD GLN A 34 7.126 1.290 -1.806 1.00 0.00 C ATOM 445 OE1 GLN A 34 7.886 0.575 -1.177 1.00 0.00 O ATOM 446 NE2 GLN A 34 7.512 1.942 -2.854 1.00 0.00 N ATOM 0 H GLN A 34 2.565 -0.348 -3.541 1.00 0.00 H new ATOM 0 HA GLN A 34 3.120 0.408 -0.736 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.134 -0.570 -1.848 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.933 0.537 -3.192 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.335 2.444 -1.663 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.573 1.319 -0.340 1.00 0.00 H new ATOM 0 HE21 GLN A 34 6.851 2.533 -3.359 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.477 1.866 -3.175 1.00 0.00 H new ATOM 455 N CYS A 35 2.658 2.795 -1.149 1.00 0.00 N ATOM 456 CA CYS A 35 2.265 4.184 -1.365 1.00 0.00 C ATOM 457 C CYS A 35 3.394 4.962 -2.036 1.00 0.00 C ATOM 458 O CYS A 35 4.509 5.107 -1.472 1.00 0.00 O ATOM 459 CB CYS A 35 1.874 4.875 -0.054 1.00 0.00 C ATOM 460 SG CYS A 35 0.505 4.092 0.846 1.00 0.00 S ATOM 0 H CYS A 35 2.830 2.554 -0.173 1.00 0.00 H new ATOM 0 HA CYS A 35 1.392 4.174 -2.018 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.747 4.906 0.598 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.602 5.908 -0.272 1.00 0.00 H new ATOM 465 N LEU A 36 3.113 5.426 -3.221 1.00 0.00 N ATOM 466 CA LEU A 36 4.004 6.192 -4.039 1.00 0.00 C ATOM 467 C LEU A 36 3.212 7.320 -4.661 1.00 0.00 C ATOM 468 O LEU A 36 3.501 8.490 -4.378 1.00 0.00 O ATOM 469 CB LEU A 36 4.626 5.321 -5.133 1.00 0.00 C ATOM 470 CG LEU A 36 5.612 4.247 -4.685 1.00 0.00 C ATOM 471 CD1 LEU A 36 5.987 3.365 -5.861 1.00 0.00 C ATOM 472 CD2 LEU A 36 6.856 4.899 -4.103 1.00 0.00 C ATOM 473 OXT LEU A 36 2.223 7.037 -5.370 1.00 0.00 O ATOM 0 H LEU A 36 2.207 5.270 -3.664 1.00 0.00 H new ATOM 0 HA LEU A 36 4.817 6.586 -3.429 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.818 4.833 -5.678 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.136 5.976 -5.839 1.00 0.00 H new ATOM 0 HG LEU A 36 5.144 3.630 -3.918 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.691 2.601 -5.533 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.091 2.887 -6.257 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.448 3.973 -6.639 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.556 4.127 -3.785 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.326 5.526 -4.860 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.578 5.512 -3.246 1.00 0.00 H new TER 485 LEU A 36 HETATM 486 C1 MAN A 101 4.682 9.947 5.474 1.00 0.00 C HETATM 487 C2 MAN A 101 3.592 10.642 6.328 1.00 0.00 C HETATM 488 C3 MAN A 101 2.825 11.652 5.472 1.00 0.00 C HETATM 489 C4 MAN A 101 3.788 12.646 4.859 1.00 0.00 C HETATM 490 C5 MAN A 101 4.844 11.903 4.027 1.00 0.00 C HETATM 491 C6 MAN A 101 5.918 12.814 3.482 1.00 0.00 C HETATM 492 O2 MAN A 101 4.172 11.304 7.436 1.00 0.00 O HETATM 493 O3 MAN A 101 1.892 12.359 6.275 1.00 0.00 O HETATM 494 O4 MAN A 101 3.067 13.567 4.060 1.00 0.00 O HETATM 495 O5 MAN A 101 5.532 10.941 4.871 1.00 0.00 O HETATM 496 O6 MAN A 101 7.026 12.045 3.013 1.00 0.00 O HETATM 0 HO6 MAN A 101 7.128 11.245 3.570 1.00 0.00 H new HETATM 0 HO4 MAN A 101 3.658 14.302 3.794 1.00 0.00 H new HETATM 0 HO3 MAN A 101 1.698 13.227 5.864 1.00 0.00 H new HETATM 0 HO2 MAN A 101 3.647 12.103 7.651 1.00 0.00 H new HETATM 0 H62 MAN A 101 5.515 13.418 2.669 1.00 0.00 H new HETATM 0 H61 MAN A 101 6.248 13.504 4.258 1.00 0.00 H new HETATM 0 H5 MAN A 101 4.304 11.442 3.200 1.00 0.00 H new HETATM 0 H4 MAN A 101 4.302 13.197 5.646 1.00 0.00 H new HETATM 0 H3 MAN A 101 2.300 11.111 4.685 1.00 0.00 H new HETATM 0 H2 MAN A 101 2.905 9.880 6.696 1.00 0.00 H new