USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 243 hydrogens (11 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 TYR OH : rot 180:sc= 0.931 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.194 K(o=1.1,f=-1.9!) USER MOD Set 2.1: A 24 THR OG1 : rot 9:sc= 1.15 USER MOD Set 2.2: A 26 GLN : amide:sc= -2.3! X(o=-1.1!,f=-1.6) USER MOD Single : A 1 THR N :NH3+ 135:sc= 0.455 (180deg=0.0315) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.178 USER MOD Single : A 4 HIS :FLIP no HD1:sc= -0.912 F(o=-2.3!,f=-0.91) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.326 K(o=0.33,f=-0.89) USER MOD Single : A 13 TYR OH : rot 136:sc= 0.372 USER MOD Single : A 14 SER OG : rot 180:sc= 0.018 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00598 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -3:sc= -0.43 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 144:sc= 1.2 USER MOD Single : A 101 MAN O2 : rot 144:sc= 0.0494 USER MOD Single : A 101 MAN O3 : rot 154:sc= 0.0573 USER MOD Single : A 101 MAN O4 : rot -148:sc= 0.336 USER MOD Single : A 101 MAN O6 : rot -83:sc= 0.648 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -2.641 -11.461 -3.186 1.00 0.00 N ATOM 2 CA THR A 1 -3.538 -10.486 -2.608 1.00 0.00 C ATOM 3 C THR A 1 -2.726 -9.597 -1.666 1.00 0.00 C ATOM 4 O THR A 1 -1.642 -9.999 -1.208 1.00 0.00 O ATOM 5 CB THR A 1 -4.644 -11.225 -1.830 1.00 0.00 C ATOM 6 OG1 THR A 1 -5.012 -12.414 -2.559 1.00 0.00 O ATOM 7 CG2 THR A 1 -5.883 -10.374 -1.698 1.00 0.00 C ATOM 0 H1 THR A 1 -3.086 -12.401 -3.160 1.00 0.00 H new ATOM 0 H2 THR A 1 -2.436 -11.202 -4.172 1.00 0.00 H new ATOM 0 H3 THR A 1 -1.755 -11.482 -2.642 1.00 0.00 H new ATOM 0 HA THR A 1 -4.003 -9.873 -3.380 1.00 0.00 H new ATOM 0 HB THR A 1 -4.259 -11.461 -0.838 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.714 -12.893 -2.071 1.00 0.00 H new ATOM 0 HG21 THR A 1 -6.644 -10.923 -1.144 1.00 0.00 H new ATOM 0 HG22 THR A 1 -5.638 -9.456 -1.164 1.00 0.00 H new ATOM 0 HG23 THR A 1 -6.262 -10.127 -2.690 1.00 0.00 H new ATOM 17 N ALA A 2 -3.197 -8.397 -1.430 1.00 0.00 N ATOM 18 CA ALA A 2 -2.547 -7.490 -0.522 1.00 0.00 C ATOM 19 C ALA A 2 -3.010 -7.793 0.880 1.00 0.00 C ATOM 20 O ALA A 2 -4.194 -8.085 1.106 1.00 0.00 O ATOM 21 CB ALA A 2 -2.826 -6.040 -0.894 1.00 0.00 C ATOM 0 H ALA A 2 -4.042 -8.024 -1.863 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.468 -7.628 -0.585 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.321 -5.380 -0.189 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.457 -5.845 -1.901 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.900 -5.855 -0.859 1.00 0.00 H new ATOM 27 N SER A 3 -2.097 -7.751 1.796 1.00 0.00 N ATOM 28 CA SER A 3 -2.357 -8.113 3.157 1.00 0.00 C ATOM 29 C SER A 3 -2.546 -6.871 4.004 1.00 0.00 C ATOM 30 O SER A 3 -2.205 -5.750 3.577 1.00 0.00 O ATOM 31 CB SER A 3 -1.187 -8.957 3.655 1.00 0.00 C ATOM 32 OG SER A 3 0.054 -8.224 3.500 1.00 0.00 O ATOM 0 H SER A 3 -1.135 -7.461 1.620 1.00 0.00 H new ATOM 0 HA SER A 3 -3.277 -8.693 3.230 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.336 -9.218 4.703 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.139 -9.892 3.097 1.00 0.00 H new ATOM 37 N HIS A 4 -3.076 -7.057 5.189 1.00 0.00 N ATOM 38 CA HIS A 4 -3.325 -5.976 6.102 1.00 0.00 C ATOM 39 C HIS A 4 -1.975 -5.444 6.585 1.00 0.00 C ATOM 40 O HIS A 4 -1.146 -6.212 7.077 1.00 0.00 O ATOM 41 CB HIS A 4 -4.174 -6.491 7.278 1.00 0.00 C ATOM 42 CG HIS A 4 -4.807 -5.433 8.141 1.00 0.00 C ATOM 43 ND1 HIS A 4 -4.792 -4.090 8.063 1.00 0.00 N flip ATOM 44 CD2 HIS A 4 -5.591 -5.732 9.218 1.00 0.00 C flip ATOM 45 CE1 HIS A 4 -5.564 -3.616 9.086 1.00 0.00 C flip ATOM 46 NE2 HIS A 4 -6.033 -4.630 9.764 1.00 0.00 N flip ATOM 0 H HIS A 4 -3.348 -7.973 5.547 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.875 -5.170 5.617 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -4.963 -7.129 6.880 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.544 -7.119 7.909 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.813 -6.730 9.567 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.755 -2.575 9.299 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.641 -4.571 10.581 1.00 0.00 H new ATOM 55 N TYR A 5 -1.764 -4.145 6.384 1.00 0.00 N ATOM 56 CA TYR A 5 -0.523 -3.421 6.725 1.00 0.00 C ATOM 57 C TYR A 5 0.546 -3.568 5.665 1.00 0.00 C ATOM 58 O TYR A 5 1.683 -3.140 5.843 1.00 0.00 O ATOM 59 CB TYR A 5 0.009 -3.708 8.140 1.00 0.00 C ATOM 60 CG TYR A 5 -0.802 -3.056 9.226 1.00 0.00 C ATOM 61 CD1 TYR A 5 -0.499 -1.774 9.640 1.00 0.00 C ATOM 62 CD2 TYR A 5 -1.869 -3.704 9.832 1.00 0.00 C ATOM 63 CE1 TYR A 5 -1.224 -1.148 10.617 1.00 0.00 C ATOM 64 CE2 TYR A 5 -2.605 -3.078 10.821 1.00 0.00 C ATOM 65 CZ TYR A 5 -2.273 -1.797 11.207 1.00 0.00 C ATOM 66 OH TYR A 5 -3.001 -1.157 12.191 1.00 0.00 O ATOM 0 H TYR A 5 -2.470 -3.540 5.966 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.811 -2.370 6.741 1.00 0.00 H new ATOM 0 HB2 TYR A 5 0.022 -4.786 8.304 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.040 -3.362 8.210 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.329 -1.254 9.182 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.127 -4.708 9.528 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.968 -0.144 10.921 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.434 -3.589 11.288 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.713 -1.750 12.509 1.00 0.00 H new ATOM 76 N GLY A 6 0.162 -4.125 4.547 1.00 0.00 N ATOM 77 CA GLY A 6 1.058 -4.235 3.443 1.00 0.00 C ATOM 78 C GLY A 6 0.776 -3.156 2.431 1.00 0.00 C ATOM 79 O GLY A 6 -0.339 -2.588 2.423 1.00 0.00 O ATOM 0 H GLY A 6 -0.769 -4.508 4.384 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.087 -4.155 3.792 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.954 -5.215 2.978 1.00 0.00 H new ATOM 83 N GLN A 7 1.760 -2.849 1.606 1.00 0.00 N ATOM 84 CA GLN A 7 1.599 -1.868 0.554 1.00 0.00 C ATOM 85 C GLN A 7 0.646 -2.442 -0.489 1.00 0.00 C ATOM 86 O GLN A 7 0.828 -3.553 -0.958 1.00 0.00 O ATOM 87 CB GLN A 7 2.959 -1.490 -0.059 1.00 0.00 C ATOM 88 CG GLN A 7 2.934 -0.339 -1.065 1.00 0.00 C ATOM 89 CD GLN A 7 4.323 -0.039 -1.607 1.00 0.00 C ATOM 90 OE1 GLN A 7 5.155 -0.918 -1.702 1.00 0.00 O ATOM 91 NE2 GLN A 7 4.585 1.186 -1.967 1.00 0.00 N ATOM 0 H GLN A 7 2.688 -3.271 1.647 1.00 0.00 H new ATOM 0 HA GLN A 7 1.178 -0.948 0.959 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.641 -1.227 0.750 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.372 -2.370 -0.551 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.267 -0.590 -1.890 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.528 0.553 -0.588 1.00 0.00 H new ATOM 0 HE21 GLN A 7 3.870 1.908 -1.878 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.505 1.423 -2.338 1.00 0.00 H new ATOM 100 N CYS A 8 -0.372 -1.703 -0.807 1.00 0.00 N ATOM 101 CA CYS A 8 -1.421 -2.195 -1.682 1.00 0.00 C ATOM 102 C CYS A 8 -1.532 -1.422 -2.984 1.00 0.00 C ATOM 103 O CYS A 8 -2.454 -1.649 -3.758 1.00 0.00 O ATOM 104 CB CYS A 8 -2.729 -2.101 -0.940 1.00 0.00 C ATOM 105 SG CYS A 8 -3.018 -0.425 -0.274 1.00 0.00 S ATOM 0 H CYS A 8 -0.510 -0.748 -0.477 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.174 -3.222 -1.950 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.546 -2.371 -1.609 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.735 -2.822 -0.123 1.00 0.00 H new ATOM 110 N GLY A 9 -0.636 -0.501 -3.241 1.00 0.00 N ATOM 111 CA GLY A 9 -0.767 0.205 -4.485 1.00 0.00 C ATOM 112 C GLY A 9 -0.243 1.591 -4.471 1.00 0.00 C ATOM 113 O GLY A 9 -1.010 2.550 -4.408 1.00 0.00 O ATOM 0 H GLY A 9 0.147 -0.235 -2.644 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.248 -0.357 -5.262 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.821 0.233 -4.762 1.00 0.00 H new ATOM 117 N GLY A 10 1.039 1.717 -4.506 1.00 0.00 N ATOM 118 CA GLY A 10 1.629 3.012 -4.598 1.00 0.00 C ATOM 119 C GLY A 10 2.156 3.225 -5.973 1.00 0.00 C ATOM 120 O GLY A 10 2.265 2.261 -6.747 1.00 0.00 O ATOM 0 H GLY A 10 1.700 0.941 -4.472 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.890 3.777 -4.358 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.435 3.108 -3.870 1.00 0.00 H new ATOM 124 N ILE A 11 2.459 4.447 -6.308 1.00 0.00 N ATOM 125 CA ILE A 11 3.037 4.764 -7.600 1.00 0.00 C ATOM 126 C ILE A 11 4.386 4.045 -7.723 1.00 0.00 C ATOM 127 O ILE A 11 5.208 4.110 -6.816 1.00 0.00 O ATOM 128 CB ILE A 11 3.233 6.296 -7.758 1.00 0.00 C ATOM 129 CG1 ILE A 11 1.893 7.023 -7.568 1.00 0.00 C ATOM 130 CG2 ILE A 11 3.828 6.631 -9.127 1.00 0.00 C ATOM 131 CD1 ILE A 11 1.985 8.534 -7.682 1.00 0.00 C ATOM 0 H ILE A 11 2.316 5.255 -5.702 1.00 0.00 H new ATOM 0 HA ILE A 11 2.362 4.431 -8.388 1.00 0.00 H new ATOM 0 HB ILE A 11 3.931 6.633 -6.992 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.185 6.656 -8.311 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.489 6.767 -6.588 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.956 7.710 -9.214 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.796 6.141 -9.233 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.157 6.281 -9.911 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.997 8.971 -7.536 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.667 8.915 -6.922 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.357 8.802 -8.671 1.00 0.00 H new ATOM 143 N GLY A 12 4.562 3.301 -8.789 1.00 0.00 N ATOM 144 CA GLY A 12 5.797 2.565 -8.996 1.00 0.00 C ATOM 145 C GLY A 12 5.704 1.136 -8.480 1.00 0.00 C ATOM 146 O GLY A 12 6.557 0.293 -8.783 1.00 0.00 O ATOM 0 H GLY A 12 3.869 3.186 -9.529 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.037 2.551 -10.059 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.615 3.080 -8.491 1.00 0.00 H new ATOM 150 N TYR A 13 4.680 0.873 -7.701 1.00 0.00 N ATOM 151 CA TYR A 13 4.443 -0.423 -7.122 1.00 0.00 C ATOM 152 C TYR A 13 3.362 -1.149 -7.913 1.00 0.00 C ATOM 153 O TYR A 13 2.203 -0.731 -7.933 1.00 0.00 O ATOM 154 CB TYR A 13 4.048 -0.255 -5.649 1.00 0.00 C ATOM 155 CG TYR A 13 3.698 -1.526 -4.915 1.00 0.00 C ATOM 156 CD1 TYR A 13 4.675 -2.446 -4.550 1.00 0.00 C ATOM 157 CD2 TYR A 13 2.389 -1.783 -4.548 1.00 0.00 C ATOM 158 CE1 TYR A 13 4.348 -3.584 -3.837 1.00 0.00 C ATOM 159 CE2 TYR A 13 2.055 -2.915 -3.849 1.00 0.00 C ATOM 160 CZ TYR A 13 3.033 -3.811 -3.493 1.00 0.00 C ATOM 161 OH TYR A 13 2.696 -4.918 -2.761 1.00 0.00 O ATOM 0 H TYR A 13 3.978 1.569 -7.449 1.00 0.00 H new ATOM 0 HA TYR A 13 5.350 -1.026 -7.166 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.871 0.230 -5.125 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.194 0.420 -5.596 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.704 -2.269 -4.828 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.615 -1.079 -4.817 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.116 -4.288 -3.552 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.026 -3.101 -3.579 1.00 0.00 H new ATOM 0 HH TYR A 13 2.062 -4.665 -2.058 1.00 0.00 H new ATOM 171 N SER A 14 3.748 -2.217 -8.553 1.00 0.00 N ATOM 172 CA SER A 14 2.872 -2.993 -9.386 1.00 0.00 C ATOM 173 C SER A 14 2.587 -4.370 -8.757 1.00 0.00 C ATOM 174 O SER A 14 2.198 -5.331 -9.447 1.00 0.00 O ATOM 175 CB SER A 14 3.543 -3.128 -10.745 1.00 0.00 C ATOM 176 OG SER A 14 4.916 -3.491 -10.585 1.00 0.00 O ATOM 0 H SER A 14 4.700 -2.580 -8.509 1.00 0.00 H new ATOM 0 HA SER A 14 1.906 -2.499 -9.492 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.027 -3.882 -11.340 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.469 -2.187 -11.290 1.00 0.00 H new ATOM 0 HG SER A 14 5.337 -3.577 -11.466 1.00 0.00 H new ATOM 182 N GLY A 15 2.775 -4.452 -7.451 1.00 0.00 N ATOM 183 CA GLY A 15 2.522 -5.675 -6.725 1.00 0.00 C ATOM 184 C GLY A 15 1.048 -5.853 -6.407 1.00 0.00 C ATOM 185 O GLY A 15 0.198 -5.237 -7.056 1.00 0.00 O ATOM 0 H GLY A 15 3.104 -3.679 -6.873 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.871 -6.524 -7.312 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.095 -5.671 -5.798 1.00 0.00 H new ATOM 189 N PRO A 16 0.720 -6.710 -5.427 1.00 0.00 N ATOM 190 CA PRO A 16 -0.659 -6.949 -4.970 1.00 0.00 C ATOM 191 C PRO A 16 -1.412 -5.651 -4.635 1.00 0.00 C ATOM 192 O PRO A 16 -1.079 -4.953 -3.675 1.00 0.00 O ATOM 193 CB PRO A 16 -0.465 -7.788 -3.694 1.00 0.00 C ATOM 194 CG PRO A 16 0.995 -7.699 -3.387 1.00 0.00 C ATOM 195 CD PRO A 16 1.665 -7.558 -4.695 1.00 0.00 C ATOM 0 HA PRO A 16 -1.259 -7.432 -5.741 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.065 -7.399 -2.871 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.772 -8.822 -3.852 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.209 -6.847 -2.742 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.341 -8.590 -2.863 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.646 -7.092 -4.604 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.814 -8.521 -5.184 1.00 0.00 H new ATOM 203 N THR A 17 -2.390 -5.332 -5.446 1.00 0.00 N ATOM 204 CA THR A 17 -3.175 -4.138 -5.275 1.00 0.00 C ATOM 205 C THR A 17 -4.568 -4.458 -4.724 1.00 0.00 C ATOM 206 O THR A 17 -5.227 -3.618 -4.097 1.00 0.00 O ATOM 207 CB THR A 17 -3.276 -3.375 -6.608 1.00 0.00 C ATOM 208 OG1 THR A 17 -3.592 -4.305 -7.670 1.00 0.00 O ATOM 209 CG2 THR A 17 -1.969 -2.660 -6.930 1.00 0.00 C ATOM 0 H THR A 17 -2.664 -5.899 -6.249 1.00 0.00 H new ATOM 0 HA THR A 17 -2.673 -3.504 -4.544 1.00 0.00 H new ATOM 0 HB THR A 17 -4.064 -2.627 -6.519 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.659 -3.821 -8.520 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.068 -2.129 -7.877 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.739 -1.948 -6.137 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.164 -3.391 -7.007 1.00 0.00 H new ATOM 217 N VAL A 18 -5.012 -5.669 -4.948 1.00 0.00 N ATOM 218 CA VAL A 18 -6.289 -6.101 -4.453 1.00 0.00 C ATOM 219 C VAL A 18 -6.110 -6.601 -3.041 1.00 0.00 C ATOM 220 O VAL A 18 -5.317 -7.506 -2.800 1.00 0.00 O ATOM 221 CB VAL A 18 -6.909 -7.224 -5.325 1.00 0.00 C ATOM 222 CG1 VAL A 18 -8.273 -7.645 -4.784 1.00 0.00 C ATOM 223 CG2 VAL A 18 -7.030 -6.772 -6.769 1.00 0.00 C ATOM 0 H VAL A 18 -4.501 -6.377 -5.475 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.973 -5.253 -4.486 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.245 -8.088 -5.285 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.686 -8.433 -5.413 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.162 -8.015 -3.765 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.946 -6.788 -4.787 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.467 -7.573 -7.366 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.669 -5.890 -6.822 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.041 -6.528 -7.158 1.00 0.00 H new ATOM 233 N CYS A 19 -6.797 -5.994 -2.121 1.00 0.00 N ATOM 234 CA CYS A 19 -6.722 -6.381 -0.733 1.00 0.00 C ATOM 235 C CYS A 19 -7.560 -7.600 -0.443 1.00 0.00 C ATOM 236 O CYS A 19 -8.429 -7.988 -1.249 1.00 0.00 O ATOM 237 CB CYS A 19 -7.162 -5.246 0.160 1.00 0.00 C ATOM 238 SG CYS A 19 -5.992 -3.886 0.283 1.00 0.00 S ATOM 0 H CYS A 19 -7.428 -5.214 -2.306 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.680 -6.626 -0.527 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.111 -4.858 -0.210 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.347 -5.639 1.160 1.00 0.00 H new ATOM 243 N ALA A 20 -7.290 -8.219 0.688 1.00 0.00 N ATOM 244 CA ALA A 20 -8.053 -9.343 1.159 1.00 0.00 C ATOM 245 C ALA A 20 -9.435 -8.848 1.573 1.00 0.00 C ATOM 246 O ALA A 20 -9.636 -7.625 1.755 1.00 0.00 O ATOM 247 CB ALA A 20 -7.324 -10.009 2.326 1.00 0.00 C ATOM 0 H ALA A 20 -6.526 -7.949 1.308 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.166 -10.089 0.372 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.905 -10.860 2.680 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.344 -10.352 1.995 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.202 -9.291 3.137 1.00 0.00 H new ATOM 253 N SER A 21 -10.368 -9.742 1.712 1.00 0.00 N ATOM 254 CA SER A 21 -11.717 -9.376 2.038 1.00 0.00 C ATOM 255 C SER A 21 -11.775 -8.770 3.443 1.00 0.00 C ATOM 256 O SER A 21 -11.393 -9.407 4.423 1.00 0.00 O ATOM 257 CB SER A 21 -12.604 -10.604 1.918 1.00 0.00 C ATOM 258 OG SER A 21 -12.415 -11.219 0.645 1.00 0.00 O ATOM 0 H SER A 21 -10.217 -10.745 1.603 1.00 0.00 H new ATOM 0 HA SER A 21 -12.079 -8.618 1.343 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.368 -11.312 2.712 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.649 -10.322 2.043 1.00 0.00 H new ATOM 0 HG SER A 21 -12.989 -12.011 0.576 1.00 0.00 H new ATOM 264 N GLY A 22 -12.176 -7.518 3.513 1.00 0.00 N ATOM 265 CA GLY A 22 -12.267 -6.840 4.780 1.00 0.00 C ATOM 266 C GLY A 22 -11.221 -5.760 4.916 1.00 0.00 C ATOM 267 O GLY A 22 -11.364 -4.846 5.725 1.00 0.00 O ATOM 0 H GLY A 22 -12.443 -6.954 2.706 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.259 -6.400 4.886 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.150 -7.562 5.588 1.00 0.00 H new ATOM 271 N THR A 23 -10.187 -5.838 4.123 1.00 0.00 N ATOM 272 CA THR A 23 -9.140 -4.843 4.169 1.00 0.00 C ATOM 273 C THR A 23 -9.282 -3.883 2.988 1.00 0.00 C ATOM 274 O THR A 23 -9.773 -4.283 1.911 1.00 0.00 O ATOM 275 CB THR A 23 -7.733 -5.504 4.213 1.00 0.00 C ATOM 276 OG1 THR A 23 -7.625 -6.522 3.202 1.00 0.00 O ATOM 277 CG2 THR A 23 -7.471 -6.128 5.573 1.00 0.00 C ATOM 0 H THR A 23 -10.043 -6.578 3.436 1.00 0.00 H new ATOM 0 HA THR A 23 -9.243 -4.268 5.089 1.00 0.00 H new ATOM 0 HB THR A 23 -6.994 -4.724 4.028 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.483 -6.615 2.739 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.481 -6.584 5.579 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.521 -5.358 6.342 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.223 -6.891 5.774 1.00 0.00 H new ATOM 285 N THR A 24 -8.909 -2.639 3.190 1.00 0.00 N ATOM 286 CA THR A 24 -9.052 -1.614 2.184 1.00 0.00 C ATOM 287 C THR A 24 -7.735 -0.886 1.944 1.00 0.00 C ATOM 288 O THR A 24 -7.029 -0.540 2.886 1.00 0.00 O ATOM 289 CB THR A 24 -10.152 -0.599 2.585 1.00 0.00 C ATOM 290 OG1 THR A 24 -9.973 -0.164 3.961 1.00 0.00 O ATOM 291 CG2 THR A 24 -11.539 -1.202 2.415 1.00 0.00 C ATOM 0 H THR A 24 -8.496 -2.310 4.062 1.00 0.00 H new ATOM 0 HA THR A 24 -9.346 -2.105 1.256 1.00 0.00 H new ATOM 0 HB THR A 24 -10.062 0.264 1.925 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.115 -0.495 4.300 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.292 -0.469 2.703 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.688 -1.484 1.373 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.632 -2.085 3.047 1.00 0.00 H new ATOM 299 N CYS A 25 -7.404 -0.675 0.695 1.00 0.00 N ATOM 300 CA CYS A 25 -6.184 -0.002 0.332 1.00 0.00 C ATOM 301 C CYS A 25 -6.310 1.477 0.614 1.00 0.00 C ATOM 302 O CYS A 25 -7.103 2.180 -0.028 1.00 0.00 O ATOM 303 CB CYS A 25 -5.862 -0.214 -1.146 1.00 0.00 C ATOM 304 SG CYS A 25 -4.239 0.440 -1.628 1.00 0.00 S ATOM 0 H CYS A 25 -7.974 -0.966 -0.099 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.373 -0.422 0.928 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.897 -1.280 -1.369 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.633 0.264 -1.751 1.00 0.00 H new ATOM 309 N GLN A 26 -5.579 1.943 1.581 1.00 0.00 N ATOM 310 CA GLN A 26 -5.607 3.310 1.940 1.00 0.00 C ATOM 311 C GLN A 26 -4.309 3.968 1.533 1.00 0.00 C ATOM 312 O GLN A 26 -3.220 3.549 1.934 1.00 0.00 O ATOM 313 CB GLN A 26 -5.878 3.452 3.429 1.00 0.00 C ATOM 314 CG GLN A 26 -7.225 2.871 3.841 1.00 0.00 C ATOM 315 CD GLN A 26 -7.552 3.088 5.292 1.00 0.00 C ATOM 316 OE1 GLN A 26 -7.135 4.079 5.903 1.00 0.00 O ATOM 317 NE2 GLN A 26 -8.312 2.193 5.855 1.00 0.00 N ATOM 0 H GLN A 26 -4.945 1.373 2.141 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.416 3.816 1.413 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.086 2.953 3.987 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.844 4.507 3.701 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.008 3.319 3.229 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.230 1.801 3.631 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.636 1.389 5.318 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.583 2.296 6.833 1.00 0.00 H new ATOM 326 N VAL A 27 -4.423 4.971 0.722 1.00 0.00 N ATOM 327 CA VAL A 27 -3.278 5.671 0.198 1.00 0.00 C ATOM 328 C VAL A 27 -2.764 6.656 1.245 1.00 0.00 C ATOM 329 O VAL A 27 -3.391 7.698 1.498 1.00 0.00 O ATOM 330 CB VAL A 27 -3.641 6.419 -1.120 1.00 0.00 C ATOM 331 CG1 VAL A 27 -2.435 7.122 -1.708 1.00 0.00 C ATOM 332 CG2 VAL A 27 -4.242 5.457 -2.141 1.00 0.00 C ATOM 0 H VAL A 27 -5.319 5.336 0.398 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.496 4.948 -0.033 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.385 7.176 -0.872 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.724 7.633 -2.626 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.053 7.850 -0.992 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.659 6.389 -1.929 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.488 6.001 -3.053 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.521 4.672 -2.370 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -5.147 5.010 -1.730 1.00 0.00 H new ATOM 342 N LEU A 28 -1.665 6.306 1.887 1.00 0.00 N ATOM 343 CA LEU A 28 -1.076 7.147 2.918 1.00 0.00 C ATOM 344 C LEU A 28 -0.265 8.241 2.255 1.00 0.00 C ATOM 345 O LEU A 28 -0.354 9.421 2.605 1.00 0.00 O ATOM 346 CB LEU A 28 -0.171 6.325 3.855 1.00 0.00 C ATOM 347 CG LEU A 28 -0.815 5.138 4.591 1.00 0.00 C ATOM 348 CD1 LEU A 28 0.181 4.506 5.540 1.00 0.00 C ATOM 349 CD2 LEU A 28 -2.054 5.557 5.354 1.00 0.00 C ATOM 0 H LEU A 28 -1.157 5.439 1.712 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.876 7.581 3.518 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.666 5.945 3.269 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.244 7.001 4.603 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.113 4.409 3.838 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.288 3.667 6.054 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.044 4.150 4.977 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.505 5.245 6.272 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.480 4.691 5.860 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.788 6.314 6.092 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.787 5.968 4.660 1.00 0.00 H new ATOM 361 N ASN A 29 0.484 7.837 1.275 1.00 0.00 N ATOM 362 CA ASN A 29 1.317 8.698 0.481 1.00 0.00 C ATOM 363 C ASN A 29 1.102 8.256 -0.936 1.00 0.00 C ATOM 364 O ASN A 29 0.603 7.163 -1.127 1.00 0.00 O ATOM 365 CB ASN A 29 2.808 8.528 0.847 1.00 0.00 C ATOM 366 CG ASN A 29 3.168 9.001 2.237 1.00 0.00 C ATOM 367 OD1 ASN A 29 3.497 10.169 2.436 1.00 0.00 O ATOM 368 ND2 ASN A 29 3.148 8.107 3.195 1.00 0.00 N ATOM 0 H ASN A 29 0.536 6.858 0.992 1.00 0.00 H new ATOM 0 HA ASN A 29 1.064 9.746 0.643 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.074 7.475 0.754 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.412 9.075 0.123 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.411 8.371 4.144 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.869 7.147 2.991 1.00 0.00 H new ATOM 375 N PRO A 30 1.481 9.036 -1.958 1.00 0.00 N ATOM 376 CA PRO A 30 1.241 8.626 -3.333 1.00 0.00 C ATOM 377 C PRO A 30 2.022 7.369 -3.689 1.00 0.00 C ATOM 378 O PRO A 30 1.586 6.550 -4.502 1.00 0.00 O ATOM 379 CB PRO A 30 1.698 9.800 -4.192 1.00 0.00 C ATOM 380 CG PRO A 30 2.170 10.874 -3.265 1.00 0.00 C ATOM 381 CD PRO A 30 2.169 10.333 -1.864 1.00 0.00 C ATOM 0 HA PRO A 30 0.190 8.383 -3.492 1.00 0.00 H new ATOM 0 HB2 PRO A 30 2.499 9.494 -4.865 1.00 0.00 H new ATOM 0 HB3 PRO A 30 0.880 10.162 -4.814 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.172 11.201 -3.544 1.00 0.00 H new ATOM 0 HG3 PRO A 30 1.520 11.746 -3.334 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.184 10.215 -1.486 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.651 11.006 -1.181 1.00 0.00 H new ATOM 389 N TYR A 31 3.175 7.195 -3.069 1.00 0.00 N ATOM 390 CA TYR A 31 3.946 6.028 -3.359 1.00 0.00 C ATOM 391 C TYR A 31 3.719 4.937 -2.311 1.00 0.00 C ATOM 392 O TYR A 31 3.805 3.757 -2.617 1.00 0.00 O ATOM 393 CB TYR A 31 5.435 6.392 -3.452 1.00 0.00 C ATOM 394 CG TYR A 31 5.774 7.285 -4.634 1.00 0.00 C ATOM 395 CD1 TYR A 31 5.569 8.661 -4.592 1.00 0.00 C ATOM 396 CD2 TYR A 31 6.286 6.746 -5.794 1.00 0.00 C ATOM 397 CE1 TYR A 31 5.866 9.459 -5.682 1.00 0.00 C ATOM 398 CE2 TYR A 31 6.589 7.531 -6.880 1.00 0.00 C ATOM 399 CZ TYR A 31 6.377 8.884 -6.823 1.00 0.00 C ATOM 400 OH TYR A 31 6.671 9.666 -7.922 1.00 0.00 O ATOM 0 H TYR A 31 3.579 7.833 -2.383 1.00 0.00 H new ATOM 0 HA TYR A 31 3.619 5.632 -4.320 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.735 6.893 -2.532 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.020 5.475 -3.521 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.172 9.112 -3.695 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.453 5.681 -5.851 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.698 10.525 -5.638 1.00 0.00 H new ATOM 0 HE2 TYR A 31 6.993 7.083 -7.776 1.00 0.00 H new ATOM 0 HH TYR A 31 7.024 9.101 -8.641 1.00 0.00 H new ATOM 410 N TYR A 32 3.383 5.308 -1.093 1.00 0.00 N ATOM 411 CA TYR A 32 3.056 4.302 -0.108 1.00 0.00 C ATOM 412 C TYR A 32 1.555 4.231 0.173 1.00 0.00 C ATOM 413 O TYR A 32 0.978 5.144 0.772 1.00 0.00 O ATOM 414 CB TYR A 32 3.859 4.452 1.187 1.00 0.00 C ATOM 415 CG TYR A 32 3.671 3.274 2.126 1.00 0.00 C ATOM 416 CD1 TYR A 32 2.857 3.366 3.241 1.00 0.00 C ATOM 417 CD2 TYR A 32 4.296 2.061 1.869 1.00 0.00 C ATOM 418 CE1 TYR A 32 2.666 2.283 4.076 1.00 0.00 C ATOM 419 CE2 TYR A 32 4.116 0.973 2.697 1.00 0.00 C ATOM 420 CZ TYR A 32 3.302 1.087 3.801 1.00 0.00 C ATOM 421 OH TYR A 32 3.119 0.000 4.628 1.00 0.00 O ATOM 0 H TYR A 32 3.330 6.273 -0.768 1.00 0.00 H new ATOM 0 HA TYR A 32 3.350 3.351 -0.551 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.917 4.555 0.945 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.557 5.369 1.694 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.363 4.301 3.462 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.936 1.968 1.004 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.023 2.370 4.939 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.611 0.038 2.481 1.00 0.00 H new ATOM 0 HH TYR A 32 3.637 -0.760 4.289 1.00 0.00 H new ATOM 431 N SER A 33 0.963 3.146 -0.172 1.00 0.00 N ATOM 432 CA SER A 33 -0.423 2.910 0.111 1.00 0.00 C ATOM 433 C SER A 33 -0.478 1.657 0.938 1.00 0.00 C ATOM 434 O SER A 33 0.158 0.678 0.575 1.00 0.00 O ATOM 435 CB SER A 33 -1.189 2.738 -1.201 1.00 0.00 C ATOM 436 OG SER A 33 -1.000 3.874 -2.021 1.00 0.00 O ATOM 0 H SER A 33 1.425 2.382 -0.665 1.00 0.00 H new ATOM 0 HA SER A 33 -0.879 3.742 0.648 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.844 1.843 -1.719 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.251 2.599 -0.997 1.00 0.00 H new ATOM 0 HG SER A 33 -0.957 3.596 -2.960 1.00 0.00 H new ATOM 442 N GLN A 34 -1.191 1.676 2.027 1.00 0.00 N ATOM 443 CA GLN A 34 -1.204 0.553 2.927 1.00 0.00 C ATOM 444 C GLN A 34 -2.612 0.026 3.074 1.00 0.00 C ATOM 445 O GLN A 34 -3.566 0.797 3.139 1.00 0.00 O ATOM 446 CB GLN A 34 -0.642 0.958 4.283 1.00 0.00 C ATOM 447 CG GLN A 34 -0.527 -0.191 5.257 1.00 0.00 C ATOM 448 CD GLN A 34 0.023 0.220 6.593 1.00 0.00 C ATOM 449 OE1 GLN A 34 -0.721 0.584 7.489 1.00 0.00 O ATOM 450 NE2 GLN A 34 1.312 0.160 6.743 1.00 0.00 N ATOM 0 H GLN A 34 -1.775 2.460 2.317 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.576 -0.238 2.516 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.343 1.403 4.141 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.280 1.728 4.716 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.511 -0.639 5.398 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.115 -0.960 4.828 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.901 -0.149 5.970 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.735 0.422 7.634 1.00 0.00 H new ATOM 459 N CYS A 35 -2.750 -1.263 3.086 1.00 0.00 N ATOM 460 CA CYS A 35 -4.047 -1.849 3.201 1.00 0.00 C ATOM 461 C CYS A 35 -4.445 -1.973 4.650 1.00 0.00 C ATOM 462 O CYS A 35 -3.734 -2.587 5.456 1.00 0.00 O ATOM 463 CB CYS A 35 -4.103 -3.203 2.537 1.00 0.00 C ATOM 464 SG CYS A 35 -5.778 -3.782 2.287 1.00 0.00 S ATOM 0 H CYS A 35 -1.980 -1.929 3.018 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.750 -1.190 2.691 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.593 -3.152 1.575 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.561 -3.925 3.148 1.00 0.00 H new ATOM 469 N LEU A 36 -5.547 -1.395 4.975 1.00 0.00 N ATOM 470 CA LEU A 36 -6.083 -1.412 6.287 1.00 0.00 C ATOM 471 C LEU A 36 -7.457 -2.015 6.219 1.00 0.00 C ATOM 472 O LEU A 36 -8.340 -1.424 5.577 1.00 0.00 O ATOM 473 CB LEU A 36 -6.093 -0.009 6.891 1.00 0.00 C ATOM 474 CG LEU A 36 -4.711 0.644 7.069 1.00 0.00 C ATOM 475 CD1 LEU A 36 -4.846 2.072 7.550 1.00 0.00 C ATOM 476 CD2 LEU A 36 -3.864 -0.161 8.046 1.00 0.00 C ATOM 477 OXT LEU A 36 -7.642 -3.105 6.757 1.00 0.00 O ATOM 0 H LEU A 36 -6.120 -0.878 4.308 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.461 -2.018 6.946 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.702 0.636 6.258 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.582 -0.054 7.864 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.215 0.654 6.098 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.855 2.511 7.668 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.415 2.649 6.821 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.365 2.086 8.508 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.890 0.314 8.160 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.364 -0.201 9.014 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.731 -1.173 7.664 1.00 0.00 H new TER 489 LEU A 36 HETATM 490 C1 MAN A 101 1.194 -9.026 3.665 1.00 0.00 C HETATM 491 C2 MAN A 101 2.429 -8.120 3.673 1.00 0.00 C HETATM 492 C3 MAN A 101 2.513 -7.381 2.344 1.00 0.00 C HETATM 493 C4 MAN A 101 2.578 -8.376 1.192 1.00 0.00 C HETATM 494 C5 MAN A 101 1.376 -9.351 1.272 1.00 0.00 C HETATM 495 C6 MAN A 101 1.438 -10.492 0.268 1.00 0.00 C HETATM 496 O2 MAN A 101 3.603 -8.906 3.826 1.00 0.00 O HETATM 497 O3 MAN A 101 3.678 -6.596 2.325 1.00 0.00 O HETATM 498 O4 MAN A 101 2.545 -7.646 -0.024 1.00 0.00 O HETATM 499 O5 MAN A 101 1.329 -9.963 2.585 1.00 0.00 O HETATM 500 O6 MAN A 101 1.194 -10.031 -1.052 1.00 0.00 O HETATM 0 HO6 MAN A 101 0.228 -9.970 -1.204 1.00 0.00 H new HETATM 0 HO4 MAN A 101 2.093 -8.177 -0.712 1.00 0.00 H new HETATM 0 HO3 MAN A 101 3.964 -6.458 1.398 1.00 0.00 H new HETATM 0 HO2 MAN A 101 4.330 -8.515 3.298 1.00 0.00 H new HETATM 0 H62 MAN A 101 2.418 -10.967 0.314 1.00 0.00 H new HETATM 0 H61 MAN A 101 0.702 -11.252 0.532 1.00 0.00 H new HETATM 0 H5 MAN A 101 0.498 -8.743 1.054 1.00 0.00 H new HETATM 0 H4 MAN A 101 3.495 -8.963 1.246 1.00 0.00 H new HETATM 0 H3 MAN A 101 1.629 -6.754 2.232 1.00 0.00 H new HETATM 0 H2 MAN A 101 2.349 -7.413 4.499 1.00 0.00 H new