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 19:sc= 1.27 USER MOD Set 1.2: A 34 GLN : amide:sc= -2.23! C(o=-0.96!,f=-4.9!) USER MOD Set 2.1: A 24 THR OG1 : rot -26:sc= 1.81 USER MOD Set 2.2: A 26 GLN : amide:sc= 1.18 K(o=3,f=-0.038) USER MOD Single : A 1 THR N :NH3+ 141:sc= 0.18 (180deg=0.00826) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.101 USER MOD Single : A 2 GLN : amide:sc= 0.0418 K(o=0.042,f=-1.2) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.0027) USER MOD Single : A 7 GLN : amide:sc= -0.0207 K(o=-0.021,f=-0.82) USER MOD Single : A 13 TYR OH : rot 130:sc= -0.188 USER MOD Single : A 14 SER OG : rot 180:sc= 0.00552 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0294 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0925 USER MOD Single : A 23 THR OG1 : rot -35:sc= -0.813! USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 161:sc= 0.136 USER MOD Single : A 101 MAN O2 : rot 149:sc= 0.544 USER MOD Single : A 101 MAN O3 : rot 149:sc= 0.405 USER MOD Single : A 101 MAN O4 : rot 180:sc= 0.053 USER MOD Single : A 101 MAN O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -2.660 5.938 8.630 1.00 0.00 N ATOM 2 CA THR A 1 -2.527 6.236 7.230 1.00 0.00 C ATOM 3 C THR A 1 -1.122 5.818 6.794 1.00 0.00 C ATOM 4 O THR A 1 -0.162 6.042 7.531 1.00 0.00 O ATOM 5 CB THR A 1 -2.730 7.752 7.034 1.00 0.00 C ATOM 6 OG1 THR A 1 -3.930 8.156 7.718 1.00 0.00 O ATOM 7 CG2 THR A 1 -2.875 8.105 5.572 1.00 0.00 C ATOM 0 H1 THR A 1 -3.194 6.698 9.098 1.00 0.00 H new ATOM 0 H2 THR A 1 -3.166 5.037 8.747 1.00 0.00 H new ATOM 0 H3 THR A 1 -1.716 5.863 9.060 1.00 0.00 H new ATOM 0 HA THR A 1 -3.266 5.702 6.633 1.00 0.00 H new ATOM 0 HB THR A 1 -1.856 8.265 7.434 1.00 0.00 H new ATOM 0 HG1 THR A 1 -4.065 9.119 7.600 1.00 0.00 H new ATOM 0 HG21 THR A 1 -3.017 9.181 5.470 1.00 0.00 H new ATOM 0 HG22 THR A 1 -1.976 7.805 5.034 1.00 0.00 H new ATOM 0 HG23 THR A 1 -3.738 7.584 5.156 1.00 0.00 H new ATOM 17 N GLN A 2 -0.997 5.193 5.633 1.00 0.00 N ATOM 18 CA GLN A 2 0.295 4.727 5.181 1.00 0.00 C ATOM 19 C GLN A 2 0.982 5.855 4.424 1.00 0.00 C ATOM 20 O GLN A 2 0.345 6.574 3.664 1.00 0.00 O ATOM 21 CB GLN A 2 0.140 3.487 4.295 1.00 0.00 C ATOM 22 CG GLN A 2 1.430 2.705 4.088 1.00 0.00 C ATOM 23 CD GLN A 2 1.978 2.182 5.398 1.00 0.00 C ATOM 24 OE1 GLN A 2 2.777 2.845 6.067 1.00 0.00 O ATOM 25 NE2 GLN A 2 1.573 1.004 5.772 1.00 0.00 N ATOM 0 H GLN A 2 -1.770 5.000 4.995 1.00 0.00 H new ATOM 0 HA GLN A 2 0.905 4.442 6.038 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -0.605 2.827 4.740 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.246 3.794 3.323 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.246 1.871 3.410 1.00 0.00 H new ATOM 0 HG3 GLN A 2 2.172 3.345 3.612 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.912 0.485 5.194 1.00 0.00 H new ATOM 0 HE22 GLN A 2 1.916 0.600 6.643 1.00 0.00 H new ATOM 34 N SER A 3 2.245 6.023 4.650 1.00 0.00 N ATOM 35 CA SER A 3 2.988 7.115 4.063 1.00 0.00 C ATOM 36 C SER A 3 3.753 6.658 2.828 1.00 0.00 C ATOM 37 O SER A 3 3.634 5.499 2.413 1.00 0.00 O ATOM 38 CB SER A 3 3.947 7.644 5.099 1.00 0.00 C ATOM 39 OG SER A 3 3.238 8.034 6.296 1.00 0.00 O ATOM 0 H SER A 3 2.801 5.411 5.247 1.00 0.00 H new ATOM 0 HA SER A 3 2.296 7.896 3.750 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.687 6.881 5.340 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.490 8.499 4.697 1.00 0.00 H new ATOM 44 N HIS A 4 4.530 7.575 2.233 1.00 0.00 N ATOM 45 CA HIS A 4 5.359 7.244 1.078 1.00 0.00 C ATOM 46 C HIS A 4 6.356 6.194 1.509 1.00 0.00 C ATOM 47 O HIS A 4 7.066 6.404 2.490 1.00 0.00 O ATOM 48 CB HIS A 4 6.091 8.490 0.544 1.00 0.00 C ATOM 49 CG HIS A 4 6.953 8.229 -0.669 1.00 0.00 C ATOM 50 ND1 HIS A 4 8.319 8.142 -0.612 1.00 0.00 N ATOM 51 CD2 HIS A 4 6.626 8.045 -1.973 1.00 0.00 C ATOM 52 CE1 HIS A 4 8.798 7.916 -1.813 1.00 0.00 C ATOM 53 NE2 HIS A 4 7.796 7.854 -2.656 1.00 0.00 N ATOM 0 H HIS A 4 4.598 8.547 2.536 1.00 0.00 H new ATOM 0 HA HIS A 4 4.731 6.867 0.270 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.353 9.252 0.294 1.00 0.00 H new ATOM 0 HB3 HIS A 4 6.715 8.899 1.338 1.00 0.00 H new ATOM 0 HD2 HIS A 4 5.631 8.049 -2.392 1.00 0.00 H new ATOM 0 HE1 HIS A 4 9.842 7.801 -2.064 1.00 0.00 H new ATOM 0 HE2 HIS A 4 7.876 7.690 -3.660 1.00 0.00 H new ATOM 62 N ALA A 5 6.392 5.091 0.770 1.00 0.00 N ATOM 63 CA ALA A 5 7.186 3.908 1.105 1.00 0.00 C ATOM 64 C ALA A 5 6.572 3.200 2.303 1.00 0.00 C ATOM 65 O ALA A 5 6.681 3.641 3.454 1.00 0.00 O ATOM 66 CB ALA A 5 8.673 4.201 1.315 1.00 0.00 C ATOM 0 H ALA A 5 5.861 4.989 -0.095 1.00 0.00 H new ATOM 0 HA ALA A 5 7.154 3.245 0.241 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.195 3.276 1.560 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.093 4.624 0.402 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.792 4.912 2.133 1.00 0.00 H new ATOM 72 N GLY A 6 5.900 2.135 2.018 1.00 0.00 N ATOM 73 CA GLY A 6 5.200 1.402 3.010 1.00 0.00 C ATOM 74 C GLY A 6 4.140 0.575 2.361 1.00 0.00 C ATOM 75 O GLY A 6 3.596 0.975 1.321 1.00 0.00 O ATOM 0 H GLY A 6 5.823 1.747 1.078 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.890 0.762 3.560 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.753 2.084 3.733 1.00 0.00 H new ATOM 79 N GLN A 7 3.861 -0.569 2.922 1.00 0.00 N ATOM 80 CA GLN A 7 2.869 -1.457 2.368 1.00 0.00 C ATOM 81 C GLN A 7 1.474 -0.979 2.727 1.00 0.00 C ATOM 82 O GLN A 7 1.047 -1.077 3.874 1.00 0.00 O ATOM 83 CB GLN A 7 3.099 -2.892 2.840 1.00 0.00 C ATOM 84 CG GLN A 7 2.124 -3.916 2.268 1.00 0.00 C ATOM 85 CD GLN A 7 2.455 -5.325 2.713 1.00 0.00 C ATOM 86 OE1 GLN A 7 3.611 -5.664 2.958 1.00 0.00 O ATOM 87 NE2 GLN A 7 1.466 -6.153 2.825 1.00 0.00 N ATOM 0 H GLN A 7 4.310 -0.913 3.771 1.00 0.00 H new ATOM 0 HA GLN A 7 2.963 -1.447 1.282 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.114 -3.189 2.574 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.034 -2.917 3.928 1.00 0.00 H new ATOM 0 HG2 GLN A 7 1.110 -3.666 2.581 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.143 -3.866 1.179 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.517 -5.845 2.615 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.636 -7.114 3.123 1.00 0.00 H new ATOM 96 N CYS A 8 0.795 -0.447 1.753 1.00 0.00 N ATOM 97 CA CYS A 8 -0.542 0.073 1.940 1.00 0.00 C ATOM 98 C CYS A 8 -1.590 -1.020 1.887 1.00 0.00 C ATOM 99 O CYS A 8 -2.499 -1.033 2.685 1.00 0.00 O ATOM 100 CB CYS A 8 -0.840 1.153 0.911 1.00 0.00 C ATOM 101 SG CYS A 8 -0.470 0.654 -0.808 1.00 0.00 S ATOM 0 H CYS A 8 1.148 -0.358 0.800 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.585 0.513 2.936 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.892 1.429 0.981 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.260 2.044 1.154 1.00 0.00 H new ATOM 106 N GLY A 9 -1.457 -1.959 0.972 1.00 0.00 N ATOM 107 CA GLY A 9 -2.476 -2.961 0.888 1.00 0.00 C ATOM 108 C GLY A 9 -2.330 -3.892 -0.266 1.00 0.00 C ATOM 109 O GLY A 9 -2.665 -3.555 -1.397 1.00 0.00 O ATOM 0 H GLY A 9 -0.687 -2.042 0.308 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.474 -3.542 1.810 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.447 -2.470 0.822 1.00 0.00 H new ATOM 113 N GLY A 10 -1.812 -5.041 0.003 1.00 0.00 N ATOM 114 CA GLY A 10 -1.724 -6.068 -0.987 1.00 0.00 C ATOM 115 C GLY A 10 -2.650 -7.178 -0.595 1.00 0.00 C ATOM 116 O GLY A 10 -3.461 -6.984 0.322 1.00 0.00 O ATOM 0 H GLY A 10 -1.436 -5.299 0.915 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.995 -5.675 -1.967 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.701 -6.436 -1.063 1.00 0.00 H new ATOM 120 N ILE A 11 -2.541 -8.319 -1.235 1.00 0.00 N ATOM 121 CA ILE A 11 -3.395 -9.463 -0.926 1.00 0.00 C ATOM 122 C ILE A 11 -3.228 -9.895 0.540 1.00 0.00 C ATOM 123 O ILE A 11 -2.168 -10.379 0.941 1.00 0.00 O ATOM 124 CB ILE A 11 -3.097 -10.665 -1.869 1.00 0.00 C ATOM 125 CG1 ILE A 11 -3.369 -10.271 -3.327 1.00 0.00 C ATOM 126 CG2 ILE A 11 -3.929 -11.892 -1.478 1.00 0.00 C ATOM 127 CD1 ILE A 11 -2.982 -11.330 -4.334 1.00 0.00 C ATOM 0 H ILE A 11 -1.866 -8.489 -1.981 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.426 -9.148 -1.085 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.045 -10.929 -1.766 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.430 -10.048 -3.440 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.824 -9.354 -3.552 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.701 -12.717 -2.153 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.689 -12.183 -0.455 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.989 -11.650 -1.547 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.206 -10.975 -5.340 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.915 -11.538 -4.252 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.546 -12.242 -4.138 1.00 0.00 H new ATOM 139 N GLY A 12 -4.247 -9.648 1.333 1.00 0.00 N ATOM 140 CA GLY A 12 -4.244 -10.070 2.707 1.00 0.00 C ATOM 141 C GLY A 12 -4.005 -8.938 3.680 1.00 0.00 C ATOM 142 O GLY A 12 -4.184 -9.097 4.886 1.00 0.00 O ATOM 0 H GLY A 12 -5.091 -9.154 1.043 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.199 -10.542 2.937 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.473 -10.828 2.845 1.00 0.00 H new ATOM 146 N TYR A 13 -3.636 -7.794 3.176 1.00 0.00 N ATOM 147 CA TYR A 13 -3.335 -6.669 4.027 1.00 0.00 C ATOM 148 C TYR A 13 -4.532 -5.730 4.056 1.00 0.00 C ATOM 149 O TYR A 13 -4.843 -5.086 3.059 1.00 0.00 O ATOM 150 CB TYR A 13 -2.092 -5.952 3.506 1.00 0.00 C ATOM 151 CG TYR A 13 -1.547 -4.885 4.422 1.00 0.00 C ATOM 152 CD1 TYR A 13 -0.477 -5.155 5.256 1.00 0.00 C ATOM 153 CD2 TYR A 13 -2.089 -3.615 4.450 1.00 0.00 C ATOM 154 CE1 TYR A 13 0.041 -4.185 6.079 1.00 0.00 C ATOM 155 CE2 TYR A 13 -1.584 -2.642 5.270 1.00 0.00 C ATOM 156 CZ TYR A 13 -0.516 -2.933 6.082 1.00 0.00 C ATOM 157 OH TYR A 13 0.005 -1.964 6.894 1.00 0.00 O ATOM 0 H TYR A 13 -3.535 -7.612 2.177 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.133 -7.010 5.042 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.311 -6.691 3.328 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.328 -5.499 2.543 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.042 -6.144 5.260 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.929 -3.385 3.811 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.882 -4.408 6.719 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.022 -1.655 5.278 1.00 0.00 H new ATOM 0 HH TYR A 13 0.165 -1.150 6.371 1.00 0.00 H new ATOM 167 N SER A 14 -5.189 -5.648 5.185 1.00 0.00 N ATOM 168 CA SER A 14 -6.404 -4.862 5.301 1.00 0.00 C ATOM 169 C SER A 14 -6.257 -3.643 6.218 1.00 0.00 C ATOM 170 O SER A 14 -7.252 -2.985 6.549 1.00 0.00 O ATOM 171 CB SER A 14 -7.517 -5.778 5.777 1.00 0.00 C ATOM 172 OG SER A 14 -7.053 -6.634 6.833 1.00 0.00 O ATOM 0 H SER A 14 -4.906 -6.117 6.045 1.00 0.00 H new ATOM 0 HA SER A 14 -6.639 -4.450 4.320 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.360 -5.183 6.128 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.879 -6.382 4.945 1.00 0.00 H new ATOM 0 HG SER A 14 -7.784 -7.216 7.128 1.00 0.00 H new ATOM 178 N GLY A 15 -5.027 -3.340 6.591 1.00 0.00 N ATOM 179 CA GLY A 15 -4.751 -2.215 7.481 1.00 0.00 C ATOM 180 C GLY A 15 -4.868 -0.852 6.795 1.00 0.00 C ATOM 181 O GLY A 15 -5.865 -0.579 6.115 1.00 0.00 O ATOM 0 H GLY A 15 -4.198 -3.855 6.294 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.442 -2.250 8.323 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.746 -2.323 7.889 1.00 0.00 H new ATOM 185 N PRO A 16 -3.872 0.036 6.968 1.00 0.00 N ATOM 186 CA PRO A 16 -3.884 1.363 6.358 1.00 0.00 C ATOM 187 C PRO A 16 -3.701 1.319 4.839 1.00 0.00 C ATOM 188 O PRO A 16 -2.598 1.494 4.320 1.00 0.00 O ATOM 189 CB PRO A 16 -2.718 2.092 7.031 1.00 0.00 C ATOM 190 CG PRO A 16 -1.796 1.003 7.456 1.00 0.00 C ATOM 191 CD PRO A 16 -2.669 -0.178 7.789 1.00 0.00 C ATOM 0 HA PRO A 16 -4.843 1.860 6.504 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.229 2.780 6.342 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.057 2.681 7.883 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.093 0.756 6.661 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.206 1.307 8.320 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.179 -1.120 7.544 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.910 -0.211 8.852 1.00 0.00 H new ATOM 199 N THR A 17 -4.785 1.045 4.150 1.00 0.00 N ATOM 200 CA THR A 17 -4.803 0.986 2.714 1.00 0.00 C ATOM 201 C THR A 17 -4.913 2.388 2.120 1.00 0.00 C ATOM 202 O THR A 17 -4.755 2.596 0.909 1.00 0.00 O ATOM 203 CB THR A 17 -5.963 0.084 2.246 1.00 0.00 C ATOM 204 OG1 THR A 17 -7.190 0.495 2.883 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.688 -1.375 2.602 1.00 0.00 C ATOM 0 H THR A 17 -5.690 0.855 4.581 1.00 0.00 H new ATOM 0 HA THR A 17 -3.867 0.554 2.360 1.00 0.00 H new ATOM 0 HB THR A 17 -6.053 0.179 1.164 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.924 -0.080 2.581 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.518 -1.995 2.263 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.769 -1.701 2.115 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.580 -1.472 3.682 1.00 0.00 H new ATOM 213 N VAL A 18 -5.184 3.337 2.990 1.00 0.00 N ATOM 214 CA VAL A 18 -5.255 4.723 2.631 1.00 0.00 C ATOM 215 C VAL A 18 -3.862 5.349 2.788 1.00 0.00 C ATOM 216 O VAL A 18 -3.172 5.133 3.807 1.00 0.00 O ATOM 217 CB VAL A 18 -6.330 5.490 3.481 1.00 0.00 C ATOM 218 CG1 VAL A 18 -6.053 5.399 4.981 1.00 0.00 C ATOM 219 CG2 VAL A 18 -6.455 6.944 3.040 1.00 0.00 C ATOM 0 H VAL A 18 -5.362 3.157 3.978 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.572 4.805 1.591 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.284 4.996 3.297 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.823 5.944 5.527 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.061 4.354 5.290 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.077 5.834 5.198 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.207 7.445 3.649 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.495 7.445 3.163 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.752 6.982 1.992 1.00 0.00 H new ATOM 229 N CYS A 19 -3.451 6.080 1.797 1.00 0.00 N ATOM 230 CA CYS A 19 -2.143 6.675 1.782 1.00 0.00 C ATOM 231 C CYS A 19 -2.199 8.142 2.156 1.00 0.00 C ATOM 232 O CYS A 19 -3.252 8.781 2.047 1.00 0.00 O ATOM 233 CB CYS A 19 -1.511 6.484 0.422 1.00 0.00 C ATOM 234 SG CYS A 19 -1.287 4.742 -0.031 1.00 0.00 S ATOM 0 H CYS A 19 -4.013 6.283 0.971 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.527 6.176 2.530 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.132 6.970 -0.330 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.542 6.983 0.407 1.00 0.00 H new ATOM 239 N ALA A 20 -1.076 8.657 2.635 1.00 0.00 N ATOM 240 CA ALA A 20 -0.942 10.031 3.075 1.00 0.00 C ATOM 241 C ALA A 20 -1.013 11.016 1.910 1.00 0.00 C ATOM 242 O ALA A 20 -1.061 10.611 0.733 1.00 0.00 O ATOM 243 CB ALA A 20 0.360 10.206 3.848 1.00 0.00 C ATOM 0 H ALA A 20 -0.216 8.117 2.729 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.783 10.253 3.732 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.453 11.242 4.175 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.358 9.550 4.718 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.202 9.952 3.204 1.00 0.00 H new ATOM 249 N SER A 21 -0.995 12.288 2.254 1.00 0.00 N ATOM 250 CA SER A 21 -1.105 13.393 1.333 1.00 0.00 C ATOM 251 C SER A 21 -0.100 13.288 0.174 1.00 0.00 C ATOM 252 O SER A 21 1.120 13.357 0.382 1.00 0.00 O ATOM 253 CB SER A 21 -0.823 14.658 2.124 1.00 0.00 C ATOM 254 OG SER A 21 -1.529 14.633 3.360 1.00 0.00 O ATOM 0 H SER A 21 -0.899 12.589 3.224 1.00 0.00 H new ATOM 0 HA SER A 21 -2.102 13.394 0.892 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.247 14.748 2.310 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.121 15.532 1.544 1.00 0.00 H new ATOM 0 HG SER A 21 -1.338 15.453 3.862 1.00 0.00 H new ATOM 260 N GLY A 22 -0.607 13.087 -1.020 1.00 0.00 N ATOM 261 CA GLY A 22 0.238 13.085 -2.179 1.00 0.00 C ATOM 262 C GLY A 22 0.790 11.730 -2.515 1.00 0.00 C ATOM 263 O GLY A 22 1.715 11.621 -3.321 1.00 0.00 O ATOM 0 H GLY A 22 -1.596 12.924 -1.208 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.328 13.460 -3.032 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.065 13.776 -2.017 1.00 0.00 H new ATOM 267 N THR A 23 0.260 10.697 -1.906 1.00 0.00 N ATOM 268 CA THR A 23 0.695 9.359 -2.216 1.00 0.00 C ATOM 269 C THR A 23 -0.492 8.499 -2.617 1.00 0.00 C ATOM 270 O THR A 23 -1.608 8.683 -2.097 1.00 0.00 O ATOM 271 CB THR A 23 1.481 8.687 -1.055 1.00 0.00 C ATOM 272 OG1 THR A 23 0.698 8.635 0.136 1.00 0.00 O ATOM 273 CG2 THR A 23 2.770 9.421 -0.755 1.00 0.00 C ATOM 0 H THR A 23 -0.470 10.757 -1.196 1.00 0.00 H new ATOM 0 HA THR A 23 1.388 9.442 -3.053 1.00 0.00 H new ATOM 0 HB THR A 23 1.714 7.674 -1.384 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.136 9.436 0.193 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.291 8.922 0.062 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.403 9.422 -1.642 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.545 10.448 -0.468 1.00 0.00 H new ATOM 281 N THR A 24 -0.272 7.618 -3.551 1.00 0.00 N ATOM 282 CA THR A 24 -1.289 6.723 -4.036 1.00 0.00 C ATOM 283 C THR A 24 -0.869 5.276 -3.776 1.00 0.00 C ATOM 284 O THR A 24 0.298 4.929 -3.966 1.00 0.00 O ATOM 285 CB THR A 24 -1.523 6.946 -5.557 1.00 0.00 C ATOM 286 OG1 THR A 24 -0.271 6.849 -6.288 1.00 0.00 O ATOM 287 CG2 THR A 24 -2.154 8.310 -5.819 1.00 0.00 C ATOM 0 H THR A 24 0.633 7.498 -4.006 1.00 0.00 H new ATOM 0 HA THR A 24 -2.221 6.926 -3.508 1.00 0.00 H new ATOM 0 HB THR A 24 -2.204 6.168 -5.902 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.474 7.074 -5.692 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.307 8.440 -6.890 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.113 8.372 -5.305 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.493 9.094 -5.449 1.00 0.00 H new ATOM 295 N CYS A 25 -1.785 4.453 -3.322 1.00 0.00 N ATOM 296 CA CYS A 25 -1.486 3.053 -3.053 1.00 0.00 C ATOM 297 C CYS A 25 -1.420 2.309 -4.356 1.00 0.00 C ATOM 298 O CYS A 25 -2.428 2.147 -5.037 1.00 0.00 O ATOM 299 CB CYS A 25 -2.552 2.422 -2.143 1.00 0.00 C ATOM 300 SG CYS A 25 -2.268 0.660 -1.734 1.00 0.00 S ATOM 0 H CYS A 25 -2.749 4.724 -3.128 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.528 2.991 -2.537 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.601 2.992 -1.215 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.524 2.516 -2.627 1.00 0.00 H new ATOM 305 N GLN A 26 -0.245 1.914 -4.740 1.00 0.00 N ATOM 306 CA GLN A 26 -0.076 1.210 -5.972 1.00 0.00 C ATOM 307 C GLN A 26 0.429 -0.186 -5.718 1.00 0.00 C ATOM 308 O GLN A 26 1.425 -0.386 -5.006 1.00 0.00 O ATOM 309 CB GLN A 26 0.843 1.975 -6.918 1.00 0.00 C ATOM 310 CG GLN A 26 0.317 3.359 -7.258 1.00 0.00 C ATOM 311 CD GLN A 26 1.145 4.082 -8.289 1.00 0.00 C ATOM 312 OE1 GLN A 26 1.770 3.460 -9.157 1.00 0.00 O ATOM 313 NE2 GLN A 26 1.150 5.385 -8.222 1.00 0.00 N ATOM 0 H GLN A 26 0.615 2.069 -4.214 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.048 1.130 -6.459 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.829 2.068 -6.463 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.968 1.403 -7.837 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.706 3.270 -7.623 1.00 0.00 H new ATOM 0 HG3 GLN A 26 0.280 3.958 -6.348 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.621 5.860 -7.491 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.683 5.929 -8.901 1.00 0.00 H new ATOM 322 N VAL A 27 -0.289 -1.140 -6.253 1.00 0.00 N ATOM 323 CA VAL A 27 0.050 -2.535 -6.149 1.00 0.00 C ATOM 324 C VAL A 27 1.284 -2.809 -6.990 1.00 0.00 C ATOM 325 O VAL A 27 1.274 -2.622 -8.215 1.00 0.00 O ATOM 326 CB VAL A 27 -1.132 -3.434 -6.623 1.00 0.00 C ATOM 327 CG1 VAL A 27 -0.778 -4.914 -6.529 1.00 0.00 C ATOM 328 CG2 VAL A 27 -2.386 -3.143 -5.807 1.00 0.00 C ATOM 0 H VAL A 27 -1.142 -0.965 -6.783 1.00 0.00 H new ATOM 0 HA VAL A 27 0.253 -2.773 -5.105 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.327 -3.198 -7.669 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.624 -5.513 -6.867 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.088 -5.122 -7.158 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.544 -5.167 -5.495 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.201 -3.780 -6.152 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.190 -3.344 -4.754 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.666 -2.097 -5.931 1.00 0.00 H new ATOM 338 N LEU A 28 2.345 -3.190 -6.338 1.00 0.00 N ATOM 339 CA LEU A 28 3.575 -3.482 -7.015 1.00 0.00 C ATOM 340 C LEU A 28 3.665 -4.984 -7.177 1.00 0.00 C ATOM 341 O LEU A 28 3.536 -5.523 -8.274 1.00 0.00 O ATOM 342 CB LEU A 28 4.778 -2.947 -6.204 1.00 0.00 C ATOM 343 CG LEU A 28 4.760 -1.450 -5.852 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.025 -1.060 -5.106 1.00 0.00 C ATOM 345 CD2 LEU A 28 4.586 -0.585 -7.094 1.00 0.00 C ATOM 0 H LEU A 28 2.382 -3.307 -5.325 1.00 0.00 H new ATOM 0 HA LEU A 28 3.597 -2.996 -7.991 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.842 -3.515 -5.276 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.688 -3.154 -6.768 1.00 0.00 H new ATOM 0 HG LEU A 28 3.902 -1.275 -5.202 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.993 0.003 -4.866 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.097 -1.638 -4.185 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.894 -1.265 -5.731 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.578 0.466 -6.807 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.411 -0.767 -7.783 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.644 -0.835 -7.582 1.00 0.00 H new ATOM 357 N ASN A 29 3.875 -5.644 -6.079 1.00 0.00 N ATOM 358 CA ASN A 29 3.898 -7.081 -6.016 1.00 0.00 C ATOM 359 C ASN A 29 2.499 -7.526 -5.592 1.00 0.00 C ATOM 360 O ASN A 29 1.714 -6.682 -5.181 1.00 0.00 O ATOM 361 CB ASN A 29 4.957 -7.545 -5.010 1.00 0.00 C ATOM 362 CG ASN A 29 6.364 -7.118 -5.369 1.00 0.00 C ATOM 363 OD1 ASN A 29 6.706 -6.980 -6.543 1.00 0.00 O ATOM 364 ND2 ASN A 29 7.185 -6.906 -4.373 1.00 0.00 N ATOM 0 H ASN A 29 4.039 -5.192 -5.179 1.00 0.00 H new ATOM 0 HA ASN A 29 4.158 -7.519 -6.979 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.707 -7.151 -4.025 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.924 -8.632 -4.936 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.145 -6.616 -4.557 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.865 -7.031 -3.413 1.00 0.00 H new ATOM 371 N PRO A 30 2.144 -8.831 -5.659 1.00 0.00 N ATOM 372 CA PRO A 30 0.797 -9.288 -5.263 1.00 0.00 C ATOM 373 C PRO A 30 0.456 -8.964 -3.794 1.00 0.00 C ATOM 374 O PRO A 30 -0.683 -8.630 -3.461 1.00 0.00 O ATOM 375 CB PRO A 30 0.859 -10.810 -5.476 1.00 0.00 C ATOM 376 CG PRO A 30 1.956 -11.002 -6.463 1.00 0.00 C ATOM 377 CD PRO A 30 2.974 -9.954 -6.142 1.00 0.00 C ATOM 0 HA PRO A 30 0.020 -8.789 -5.842 1.00 0.00 H new ATOM 0 HB2 PRO A 30 1.068 -11.333 -4.543 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.087 -11.197 -5.854 1.00 0.00 H new ATOM 0 HG2 PRO A 30 2.384 -12.001 -6.384 1.00 0.00 H new ATOM 0 HG3 PRO A 30 1.589 -10.892 -7.483 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.678 -10.293 -5.382 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.560 -9.677 -7.018 1.00 0.00 H new ATOM 385 N TYR A 31 1.431 -9.055 -2.921 1.00 0.00 N ATOM 386 CA TYR A 31 1.185 -8.793 -1.519 1.00 0.00 C ATOM 387 C TYR A 31 1.736 -7.431 -1.125 1.00 0.00 C ATOM 388 O TYR A 31 1.257 -6.805 -0.173 1.00 0.00 O ATOM 389 CB TYR A 31 1.813 -9.888 -0.643 1.00 0.00 C ATOM 390 CG TYR A 31 1.374 -11.293 -0.997 1.00 0.00 C ATOM 391 CD1 TYR A 31 2.091 -12.061 -1.907 1.00 0.00 C ATOM 392 CD2 TYR A 31 0.251 -11.847 -0.424 1.00 0.00 C ATOM 393 CE1 TYR A 31 1.692 -13.336 -2.233 1.00 0.00 C ATOM 394 CE2 TYR A 31 -0.155 -13.122 -0.742 1.00 0.00 C ATOM 395 CZ TYR A 31 0.569 -13.864 -1.645 1.00 0.00 C ATOM 396 OH TYR A 31 0.154 -15.146 -1.965 1.00 0.00 O ATOM 0 H TYR A 31 2.393 -9.305 -3.151 1.00 0.00 H new ATOM 0 HA TYR A 31 0.107 -8.795 -1.359 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.898 -9.827 -0.726 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.562 -9.693 0.399 1.00 0.00 H new ATOM 0 HD1 TYR A 31 2.977 -11.649 -2.366 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.321 -11.270 0.288 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.258 -13.918 -2.946 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.040 -13.539 -0.284 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.656 -15.364 -1.458 1.00 0.00 H new ATOM 406 N TYR A 32 2.709 -6.948 -1.864 1.00 0.00 N ATOM 407 CA TYR A 32 3.300 -5.688 -1.531 1.00 0.00 C ATOM 408 C TYR A 32 2.808 -4.584 -2.451 1.00 0.00 C ATOM 409 O TYR A 32 3.135 -4.538 -3.640 1.00 0.00 O ATOM 410 CB TYR A 32 4.833 -5.778 -1.557 1.00 0.00 C ATOM 411 CG TYR A 32 5.527 -4.547 -1.019 1.00 0.00 C ATOM 412 CD1 TYR A 32 6.141 -3.623 -1.866 1.00 0.00 C ATOM 413 CD2 TYR A 32 5.570 -4.312 0.344 1.00 0.00 C ATOM 414 CE1 TYR A 32 6.779 -2.508 -1.351 1.00 0.00 C ATOM 415 CE2 TYR A 32 6.199 -3.206 0.858 1.00 0.00 C ATOM 416 CZ TYR A 32 6.801 -2.308 0.013 1.00 0.00 C ATOM 417 OH TYR A 32 7.435 -1.209 0.544 1.00 0.00 O ATOM 0 H TYR A 32 3.098 -7.407 -2.687 1.00 0.00 H new ATOM 0 HA TYR A 32 2.990 -5.436 -0.517 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.146 -6.644 -0.974 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.160 -5.949 -2.583 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.118 -3.780 -2.934 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.099 -5.013 1.017 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.256 -1.800 -2.013 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.220 -3.043 1.925 1.00 0.00 H new ATOM 0 HH TYR A 32 7.551 -0.530 -0.153 1.00 0.00 H new ATOM 427 N SER A 33 2.092 -3.683 -1.873 1.00 0.00 N ATOM 428 CA SER A 33 1.594 -2.521 -2.538 1.00 0.00 C ATOM 429 C SER A 33 2.123 -1.355 -1.759 1.00 0.00 C ATOM 430 O SER A 33 2.224 -1.451 -0.537 1.00 0.00 O ATOM 431 CB SER A 33 0.075 -2.543 -2.511 1.00 0.00 C ATOM 432 OG SER A 33 -0.412 -3.744 -3.074 1.00 0.00 O ATOM 0 H SER A 33 1.826 -3.733 -0.890 1.00 0.00 H new ATOM 0 HA SER A 33 1.904 -2.469 -3.582 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.278 -2.446 -1.484 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.317 -1.690 -3.064 1.00 0.00 H new ATOM 0 HG SER A 33 -1.335 -3.892 -2.780 1.00 0.00 H new ATOM 438 N GLN A 34 2.468 -0.287 -2.410 1.00 0.00 N ATOM 439 CA GLN A 34 3.116 0.798 -1.729 1.00 0.00 C ATOM 440 C GLN A 34 2.542 2.153 -2.116 1.00 0.00 C ATOM 441 O GLN A 34 2.109 2.352 -3.249 1.00 0.00 O ATOM 442 CB GLN A 34 4.618 0.722 -2.002 1.00 0.00 C ATOM 443 CG GLN A 34 5.422 1.893 -1.498 1.00 0.00 C ATOM 444 CD GLN A 34 6.887 1.638 -1.579 1.00 0.00 C ATOM 445 OE1 GLN A 34 7.485 1.151 -0.634 1.00 0.00 O ATOM 446 NE2 GLN A 34 7.470 1.933 -2.686 1.00 0.00 N ATOM 0 H GLN A 34 2.314 -0.141 -3.408 1.00 0.00 H new ATOM 0 HA GLN A 34 2.934 0.698 -0.659 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.008 -0.189 -1.547 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.772 0.632 -3.077 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.175 2.780 -2.081 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.147 2.104 -0.465 1.00 0.00 H new ATOM 0 HE21 GLN A 34 6.933 2.339 -3.453 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.469 1.761 -2.798 1.00 0.00 H new ATOM 455 N CYS A 35 2.514 3.058 -1.155 1.00 0.00 N ATOM 456 CA CYS A 35 2.074 4.416 -1.373 1.00 0.00 C ATOM 457 C CYS A 35 3.155 5.214 -2.094 1.00 0.00 C ATOM 458 O CYS A 35 4.254 5.460 -1.549 1.00 0.00 O ATOM 459 CB CYS A 35 1.722 5.082 -0.049 1.00 0.00 C ATOM 460 SG CYS A 35 0.440 4.214 0.891 1.00 0.00 S ATOM 0 H CYS A 35 2.799 2.866 -0.195 1.00 0.00 H new ATOM 0 HA CYS A 35 1.181 4.393 -1.998 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.622 5.152 0.562 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.389 6.101 -0.244 1.00 0.00 H new ATOM 465 N LEU A 36 2.858 5.569 -3.309 1.00 0.00 N ATOM 466 CA LEU A 36 3.722 6.338 -4.153 1.00 0.00 C ATOM 467 C LEU A 36 3.078 7.674 -4.400 1.00 0.00 C ATOM 468 O LEU A 36 3.616 8.698 -3.945 1.00 0.00 O ATOM 469 CB LEU A 36 3.958 5.615 -5.483 1.00 0.00 C ATOM 470 CG LEU A 36 4.635 4.246 -5.403 1.00 0.00 C ATOM 471 CD1 LEU A 36 4.721 3.614 -6.779 1.00 0.00 C ATOM 472 CD2 LEU A 36 6.021 4.373 -4.798 1.00 0.00 C ATOM 473 OXT LEU A 36 1.975 7.697 -4.987 1.00 0.00 O ATOM 0 H LEU A 36 1.975 5.322 -3.755 1.00 0.00 H new ATOM 0 HA LEU A 36 4.688 6.471 -3.666 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.996 5.492 -5.980 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.565 6.259 -6.119 1.00 0.00 H new ATOM 0 HG LEU A 36 4.032 3.603 -4.762 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.206 2.641 -6.703 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.717 3.489 -7.185 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.302 4.258 -7.439 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.488 3.389 -4.749 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.629 5.033 -5.417 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.943 4.788 -3.793 1.00 0.00 H new TER 485 LEU A 36 HETATM 486 C1 MAN A 101 4.104 8.503 7.269 1.00 0.00 C HETATM 487 C2 MAN A 101 3.322 8.791 8.566 1.00 0.00 C HETATM 488 C3 MAN A 101 4.037 9.840 9.415 1.00 0.00 C HETATM 489 C4 MAN A 101 5.537 9.718 9.204 1.00 0.00 C HETATM 490 C5 MAN A 101 5.881 10.049 7.722 1.00 0.00 C HETATM 491 C6 MAN A 101 7.115 9.301 7.212 1.00 0.00 C HETATM 492 O2 MAN A 101 3.220 7.604 9.334 1.00 0.00 O HETATM 493 O3 MAN A 101 3.750 9.567 10.779 1.00 0.00 O HETATM 494 O4 MAN A 101 6.189 10.623 10.071 1.00 0.00 O HETATM 495 O5 MAN A 101 4.778 9.680 6.859 1.00 0.00 O HETATM 496 O6 MAN A 101 8.273 9.639 7.964 1.00 0.00 O HETATM 0 HO6 MAN A 101 9.045 9.145 7.616 1.00 0.00 H new HETATM 0 HO4 MAN A 101 7.159 10.554 9.947 1.00 0.00 H new HETATM 0 HO3 MAN A 101 4.510 9.839 11.334 1.00 0.00 H new HETATM 0 HO2 MAN A 101 3.191 7.832 10.287 1.00 0.00 H new HETATM 0 H62 MAN A 101 6.941 8.227 7.271 1.00 0.00 H new HETATM 0 H61 MAN A 101 7.279 9.540 6.161 1.00 0.00 H new HETATM 0 H5 MAN A 101 6.079 11.121 7.697 1.00 0.00 H new HETATM 0 H4 MAN A 101 5.868 8.702 9.421 1.00 0.00 H new HETATM 0 H3 MAN A 101 3.706 10.841 9.138 1.00 0.00 H new HETATM 0 H2 MAN A 101 2.335 9.159 8.286 1.00 0.00 H new