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 -82:sc= 0.623 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.611 K(o=0.011,f=-2.3!) USER MOD Set 2.1: A 24 THR OG1 : rot -27:sc= 1.82 USER MOD Set 2.2: A 26 GLN : amide:sc= -0.825 K(o=1,f=-0.65) USER MOD Single : A 1 THR N :NH3+ -133:sc= 0.307 (180deg=0.0043) USER MOD Single : A 1 THR OG1 : rot -160:sc= 0.111 USER MOD Single : A 4 HIS :FLIP no HE2:sc= -0.685 F(o=-1.5,f=-0.68) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -1.2! C(o=-1.2!,f=-3.1!) USER MOD Single : A 13 TYR OH : rot -176:sc= 0.876 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0.075 USER MOD Single : A 23 THR OG1 : rot -6:sc= -0.194 USER MOD Single : A 29 ASN : amide:sc=-0.00844 X(o=-0.0084,f=-0.0084) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 157:sc= 0.531 USER MOD Single : A 101 MAN O2 : rot 141:sc= 0.4 USER MOD Single : A 101 MAN O3 : rot 149:sc= 0.42 USER MOD Single : A 101 MAN O4 : rot -160:sc= 0.168 USER MOD Single : A 101 MAN O6 : rot 180:sc= 0.0429 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.974 -11.318 -3.331 1.00 0.00 N ATOM 2 CA THR A 1 -4.349 -9.955 -3.016 1.00 0.00 C ATOM 3 C THR A 1 -3.355 -9.336 -2.039 1.00 0.00 C ATOM 4 O THR A 1 -2.460 -10.026 -1.544 1.00 0.00 O ATOM 5 CB THR A 1 -5.771 -9.929 -2.439 1.00 0.00 C ATOM 6 OG1 THR A 1 -5.946 -11.028 -1.540 1.00 0.00 O ATOM 7 CG2 THR A 1 -6.812 -9.982 -3.544 1.00 0.00 C ATOM 0 H1 THR A 1 -4.021 -11.462 -4.360 1.00 0.00 H new ATOM 0 H2 THR A 1 -3.004 -11.497 -3.000 1.00 0.00 H new ATOM 0 H3 THR A 1 -4.627 -11.976 -2.860 1.00 0.00 H new ATOM 0 HA THR A 1 -4.331 -9.362 -3.930 1.00 0.00 H new ATOM 0 HB THR A 1 -5.907 -8.993 -1.897 1.00 0.00 H new ATOM 0 HG1 THR A 1 -6.903 -11.204 -1.421 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.810 -9.962 -3.105 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.688 -9.122 -4.202 1.00 0.00 H new ATOM 0 HG23 THR A 1 -6.686 -10.900 -4.118 1.00 0.00 H new ATOM 17 N ALA A 2 -3.493 -8.041 -1.799 1.00 0.00 N ATOM 18 CA ALA A 2 -2.622 -7.304 -0.913 1.00 0.00 C ATOM 19 C ALA A 2 -2.815 -7.733 0.529 1.00 0.00 C ATOM 20 O ALA A 2 -3.846 -8.315 0.899 1.00 0.00 O ATOM 21 CB ALA A 2 -2.836 -5.803 -1.066 1.00 0.00 C ATOM 0 H ALA A 2 -4.225 -7.470 -2.223 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.593 -7.531 -1.193 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.169 -5.269 -0.389 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.622 -5.508 -2.093 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.870 -5.557 -0.826 1.00 0.00 H new ATOM 27 N SER A 3 -1.841 -7.446 1.314 1.00 0.00 N ATOM 28 CA SER A 3 -1.771 -7.840 2.692 1.00 0.00 C ATOM 29 C SER A 3 -2.059 -6.656 3.608 1.00 0.00 C ATOM 30 O SER A 3 -1.918 -5.488 3.201 1.00 0.00 O ATOM 31 CB SER A 3 -0.370 -8.382 2.903 1.00 0.00 C ATOM 32 OG SER A 3 0.595 -7.435 2.350 1.00 0.00 O ATOM 0 H SER A 3 -1.031 -6.907 1.009 1.00 0.00 H new ATOM 0 HA SER A 3 -2.518 -8.596 2.932 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.181 -8.534 3.966 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.265 -9.353 2.418 1.00 0.00 H new ATOM 37 N HIS A 4 -2.460 -6.942 4.838 1.00 0.00 N ATOM 38 CA HIS A 4 -2.785 -5.901 5.794 1.00 0.00 C ATOM 39 C HIS A 4 -1.496 -5.233 6.229 1.00 0.00 C ATOM 40 O HIS A 4 -0.540 -5.910 6.572 1.00 0.00 O ATOM 41 CB HIS A 4 -3.534 -6.490 7.001 1.00 0.00 C ATOM 42 CG HIS A 4 -4.200 -5.475 7.887 1.00 0.00 C ATOM 43 ND1 HIS A 4 -4.772 -4.297 7.590 1.00 0.00 N flip ATOM 44 CD2 HIS A 4 -4.420 -5.667 9.224 1.00 0.00 C flip ATOM 45 CE1 HIS A 4 -5.325 -3.804 8.732 1.00 0.00 C flip ATOM 46 NE2 HIS A 4 -5.099 -4.653 9.705 1.00 0.00 N flip ATOM 0 H HIS A 4 -2.567 -7.891 5.196 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.442 -5.163 5.333 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -4.290 -7.186 6.637 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.831 -7.068 7.600 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -4.789 -3.851 6.673 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.086 -6.521 9.795 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.860 -2.870 8.821 1.00 0.00 H new ATOM 55 N TYR A 5 -1.481 -3.901 6.144 1.00 0.00 N ATOM 56 CA TYR A 5 -0.314 -3.043 6.444 1.00 0.00 C ATOM 57 C TYR A 5 0.687 -3.055 5.316 1.00 0.00 C ATOM 58 O TYR A 5 1.687 -2.343 5.360 1.00 0.00 O ATOM 59 CB TYR A 5 0.385 -3.354 7.772 1.00 0.00 C ATOM 60 CG TYR A 5 -0.389 -3.000 9.004 1.00 0.00 C ATOM 61 CD1 TYR A 5 -1.207 -3.921 9.623 1.00 0.00 C ATOM 62 CD2 TYR A 5 -0.269 -1.743 9.567 1.00 0.00 C ATOM 63 CE1 TYR A 5 -1.882 -3.601 10.775 1.00 0.00 C ATOM 64 CE2 TYR A 5 -0.947 -1.414 10.712 1.00 0.00 C ATOM 65 CZ TYR A 5 -1.750 -2.347 11.317 1.00 0.00 C ATOM 66 OH TYR A 5 -2.407 -2.035 12.487 1.00 0.00 O ATOM 0 H TYR A 5 -2.301 -3.366 5.857 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.733 -2.042 6.551 1.00 0.00 H new ATOM 0 HB2 TYR A 5 0.615 -4.419 7.801 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.336 -2.822 7.796 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.318 -4.907 9.196 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.369 -1.009 9.097 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.515 -4.334 11.253 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.849 -0.425 11.136 1.00 0.00 H new ATOM 0 HH TYR A 5 -2.208 -1.109 12.737 1.00 0.00 H new ATOM 76 N GLY A 6 0.388 -3.805 4.295 1.00 0.00 N ATOM 77 CA GLY A 6 1.246 -3.872 3.170 1.00 0.00 C ATOM 78 C GLY A 6 0.923 -2.789 2.208 1.00 0.00 C ATOM 79 O GLY A 6 -0.137 -2.132 2.330 1.00 0.00 O ATOM 0 H GLY A 6 -0.452 -4.379 4.228 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.284 -3.785 3.491 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.143 -4.842 2.683 1.00 0.00 H new ATOM 83 N GLN A 7 1.808 -2.564 1.283 1.00 0.00 N ATOM 84 CA GLN A 7 1.604 -1.579 0.268 1.00 0.00 C ATOM 85 C GLN A 7 0.596 -2.148 -0.707 1.00 0.00 C ATOM 86 O GLN A 7 0.790 -3.219 -1.209 1.00 0.00 O ATOM 87 CB GLN A 7 2.926 -1.277 -0.425 1.00 0.00 C ATOM 88 CG GLN A 7 2.897 -0.086 -1.363 1.00 0.00 C ATOM 89 CD GLN A 7 4.255 0.166 -1.983 1.00 0.00 C ATOM 90 OE1 GLN A 7 5.037 -0.759 -2.194 1.00 0.00 O ATOM 91 NE2 GLN A 7 4.544 1.391 -2.281 1.00 0.00 N ATOM 0 H GLN A 7 2.695 -3.062 1.213 1.00 0.00 H new ATOM 0 HA GLN A 7 1.232 -0.644 0.687 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.687 -1.104 0.336 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.234 -2.158 -0.989 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.163 -0.259 -2.150 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.575 0.801 -0.817 1.00 0.00 H new ATOM 0 HE21 GLN A 7 3.871 2.134 -2.092 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.445 1.614 -2.705 1.00 0.00 H new ATOM 100 N CYS A 8 -0.485 -1.460 -0.924 1.00 0.00 N ATOM 101 CA CYS A 8 -1.539 -1.994 -1.772 1.00 0.00 C ATOM 102 C CYS A 8 -1.656 -1.292 -3.103 1.00 0.00 C ATOM 103 O CYS A 8 -2.436 -1.698 -3.938 1.00 0.00 O ATOM 104 CB CYS A 8 -2.863 -1.915 -1.061 1.00 0.00 C ATOM 105 SG CYS A 8 -3.280 -0.220 -0.526 1.00 0.00 S ATOM 0 H CYS A 8 -0.671 -0.535 -0.535 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.267 -3.030 -1.975 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.647 -2.286 -1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.842 -2.571 -0.191 1.00 0.00 H new ATOM 110 N GLY A 9 -0.914 -0.245 -3.315 1.00 0.00 N ATOM 111 CA GLY A 9 -1.055 0.430 -4.576 1.00 0.00 C ATOM 112 C GLY A 9 -0.481 1.788 -4.566 1.00 0.00 C ATOM 113 O GLY A 9 -1.187 2.770 -4.777 1.00 0.00 O ATOM 0 H GLY A 9 -0.233 0.149 -2.665 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.569 -0.159 -5.354 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.112 0.490 -4.835 1.00 0.00 H new ATOM 117 N GLY A 10 0.767 1.859 -4.257 1.00 0.00 N ATOM 118 CA GLY A 10 1.452 3.103 -4.295 1.00 0.00 C ATOM 119 C GLY A 10 2.348 3.119 -5.484 1.00 0.00 C ATOM 120 O GLY A 10 2.607 2.045 -6.057 1.00 0.00 O ATOM 0 H GLY A 10 1.338 1.063 -3.973 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.739 3.926 -4.348 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.032 3.243 -3.383 1.00 0.00 H new ATOM 124 N ILE A 11 2.818 4.281 -5.870 1.00 0.00 N ATOM 125 CA ILE A 11 3.732 4.390 -6.990 1.00 0.00 C ATOM 126 C ILE A 11 5.000 3.581 -6.703 1.00 0.00 C ATOM 127 O ILE A 11 5.720 3.847 -5.731 1.00 0.00 O ATOM 128 CB ILE A 11 4.105 5.864 -7.294 1.00 0.00 C ATOM 129 CG1 ILE A 11 2.837 6.686 -7.564 1.00 0.00 C ATOM 130 CG2 ILE A 11 5.047 5.925 -8.500 1.00 0.00 C ATOM 131 CD1 ILE A 11 3.087 8.168 -7.750 1.00 0.00 C ATOM 0 H ILE A 11 2.584 5.169 -5.426 1.00 0.00 H new ATOM 0 HA ILE A 11 3.227 3.990 -7.870 1.00 0.00 H new ATOM 0 HB ILE A 11 4.614 6.287 -6.428 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.348 6.296 -8.457 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.144 6.547 -6.734 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.305 6.963 -8.708 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.955 5.362 -8.282 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.553 5.493 -9.370 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.141 8.676 -7.936 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.547 8.575 -6.849 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.754 8.321 -8.599 1.00 0.00 H new ATOM 143 N GLY A 12 5.224 2.578 -7.515 1.00 0.00 N ATOM 144 CA GLY A 12 6.356 1.709 -7.348 1.00 0.00 C ATOM 145 C GLY A 12 5.923 0.282 -7.074 1.00 0.00 C ATOM 146 O GLY A 12 6.641 -0.669 -7.389 1.00 0.00 O ATOM 0 H GLY A 12 4.627 2.343 -8.308 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.974 1.737 -8.246 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.974 2.068 -6.525 1.00 0.00 H new ATOM 150 N TYR A 13 4.735 0.129 -6.527 1.00 0.00 N ATOM 151 CA TYR A 13 4.205 -1.181 -6.179 1.00 0.00 C ATOM 152 C TYR A 13 3.569 -1.815 -7.397 1.00 0.00 C ATOM 153 O TYR A 13 2.657 -1.246 -7.991 1.00 0.00 O ATOM 154 CB TYR A 13 3.184 -1.048 -5.040 1.00 0.00 C ATOM 155 CG TYR A 13 2.547 -2.343 -4.581 1.00 0.00 C ATOM 156 CD1 TYR A 13 3.267 -3.279 -3.854 1.00 0.00 C ATOM 157 CD2 TYR A 13 1.217 -2.616 -4.855 1.00 0.00 C ATOM 158 CE1 TYR A 13 2.679 -4.451 -3.417 1.00 0.00 C ATOM 159 CE2 TYR A 13 0.623 -3.781 -4.426 1.00 0.00 C ATOM 160 CZ TYR A 13 1.356 -4.698 -3.709 1.00 0.00 C ATOM 161 OH TYR A 13 0.755 -5.855 -3.257 1.00 0.00 O ATOM 0 H TYR A 13 4.108 0.904 -6.310 1.00 0.00 H new ATOM 0 HA TYR A 13 5.018 -1.821 -5.838 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.677 -0.583 -4.186 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.394 -0.369 -5.361 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.305 -3.089 -3.625 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.635 -1.900 -5.416 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.253 -5.169 -2.850 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.415 -3.975 -4.652 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.161 -5.905 -3.603 1.00 0.00 H new ATOM 171 N SER A 14 4.044 -2.971 -7.772 1.00 0.00 N ATOM 172 CA SER A 14 3.548 -3.645 -8.949 1.00 0.00 C ATOM 173 C SER A 14 2.888 -4.970 -8.588 1.00 0.00 C ATOM 174 O SER A 14 2.631 -5.820 -9.457 1.00 0.00 O ATOM 175 CB SER A 14 4.707 -3.856 -9.902 1.00 0.00 C ATOM 176 OG SER A 14 5.808 -4.440 -9.217 1.00 0.00 O ATOM 0 H SER A 14 4.781 -3.473 -7.277 1.00 0.00 H new ATOM 0 HA SER A 14 2.784 -3.032 -9.427 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.398 -4.501 -10.724 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.006 -2.903 -10.339 1.00 0.00 H new ATOM 0 HG SER A 14 6.550 -4.573 -9.843 1.00 0.00 H new ATOM 182 N GLY A 15 2.627 -5.142 -7.314 1.00 0.00 N ATOM 183 CA GLY A 15 1.986 -6.331 -6.844 1.00 0.00 C ATOM 184 C GLY A 15 0.474 -6.242 -6.945 1.00 0.00 C ATOM 185 O GLY A 15 -0.062 -5.318 -7.581 1.00 0.00 O ATOM 0 H GLY A 15 2.853 -4.465 -6.586 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.338 -7.185 -7.423 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.270 -6.510 -5.807 1.00 0.00 H new ATOM 189 N PRO A 16 -0.230 -7.207 -6.354 1.00 0.00 N ATOM 190 CA PRO A 16 -1.697 -7.208 -6.252 1.00 0.00 C ATOM 191 C PRO A 16 -2.197 -5.943 -5.544 1.00 0.00 C ATOM 192 O PRO A 16 -1.866 -5.710 -4.379 1.00 0.00 O ATOM 193 CB PRO A 16 -1.969 -8.434 -5.359 1.00 0.00 C ATOM 194 CG PRO A 16 -0.654 -8.729 -4.721 1.00 0.00 C ATOM 195 CD PRO A 16 0.343 -8.418 -5.752 1.00 0.00 C ATOM 0 HA PRO A 16 -2.192 -7.238 -7.223 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.733 -8.220 -4.612 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.325 -9.281 -5.945 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -0.503 -8.122 -3.829 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -0.590 -9.772 -4.411 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.330 -8.238 -5.327 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.450 -9.225 -6.476 1.00 0.00 H new ATOM 203 N THR A 17 -2.956 -5.135 -6.239 1.00 0.00 N ATOM 204 CA THR A 17 -3.435 -3.891 -5.688 1.00 0.00 C ATOM 205 C THR A 17 -4.826 -4.022 -5.052 1.00 0.00 C ATOM 206 O THR A 17 -5.351 -3.068 -4.466 1.00 0.00 O ATOM 207 CB THR A 17 -3.413 -2.771 -6.745 1.00 0.00 C ATOM 208 OG1 THR A 17 -4.126 -3.180 -7.930 1.00 0.00 O ATOM 209 CG2 THR A 17 -1.984 -2.392 -7.120 1.00 0.00 C ATOM 0 H THR A 17 -3.258 -5.318 -7.196 1.00 0.00 H new ATOM 0 HA THR A 17 -2.748 -3.620 -4.886 1.00 0.00 H new ATOM 0 HB THR A 17 -3.902 -1.900 -6.309 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.104 -2.457 -8.591 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.002 -1.599 -7.868 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.456 -2.042 -6.233 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.471 -3.263 -7.527 1.00 0.00 H new ATOM 217 N VAL A 18 -5.426 -5.188 -5.178 1.00 0.00 N ATOM 218 CA VAL A 18 -6.692 -5.457 -4.529 1.00 0.00 C ATOM 219 C VAL A 18 -6.383 -6.098 -3.198 1.00 0.00 C ATOM 220 O VAL A 18 -5.526 -6.964 -3.128 1.00 0.00 O ATOM 221 CB VAL A 18 -7.605 -6.390 -5.378 1.00 0.00 C ATOM 222 CG1 VAL A 18 -8.908 -6.702 -4.649 1.00 0.00 C ATOM 223 CG2 VAL A 18 -7.898 -5.761 -6.729 1.00 0.00 C ATOM 0 H VAL A 18 -5.056 -5.966 -5.725 1.00 0.00 H new ATOM 0 HA VAL A 18 -7.241 -4.524 -4.405 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.071 -7.327 -5.533 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.524 -7.355 -5.267 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.687 -7.199 -3.705 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.446 -5.775 -4.453 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -8.537 -6.426 -7.309 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.404 -4.807 -6.584 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.963 -5.598 -7.265 1.00 0.00 H new ATOM 233 N CYS A 19 -7.026 -5.662 -2.161 1.00 0.00 N ATOM 234 CA CYS A 19 -6.764 -6.171 -0.834 1.00 0.00 C ATOM 235 C CYS A 19 -7.456 -7.481 -0.530 1.00 0.00 C ATOM 236 O CYS A 19 -8.320 -7.952 -1.283 1.00 0.00 O ATOM 237 CB CYS A 19 -7.131 -5.156 0.210 1.00 0.00 C ATOM 238 SG CYS A 19 -6.009 -3.762 0.323 1.00 0.00 S ATOM 0 H CYS A 19 -7.749 -4.943 -2.201 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.692 -6.368 -0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.133 -4.783 -0.001 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.173 -5.651 1.180 1.00 0.00 H new ATOM 243 N ALA A 20 -7.059 -8.065 0.582 1.00 0.00 N ATOM 244 CA ALA A 20 -7.622 -9.282 1.080 1.00 0.00 C ATOM 245 C ALA A 20 -8.950 -8.974 1.741 1.00 0.00 C ATOM 246 O ALA A 20 -9.253 -7.797 2.021 1.00 0.00 O ATOM 247 CB ALA A 20 -6.668 -9.909 2.085 1.00 0.00 C ATOM 0 H ALA A 20 -6.317 -7.689 1.172 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.780 -9.984 0.261 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.097 -10.836 2.464 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.716 -10.122 1.599 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.506 -9.219 2.913 1.00 0.00 H new ATOM 253 N SER A 21 -9.724 -9.990 1.990 1.00 0.00 N ATOM 254 CA SER A 21 -11.014 -9.849 2.603 1.00 0.00 C ATOM 255 C SER A 21 -10.933 -9.213 3.990 1.00 0.00 C ATOM 256 O SER A 21 -10.283 -9.745 4.895 1.00 0.00 O ATOM 257 CB SER A 21 -11.675 -11.208 2.635 1.00 0.00 C ATOM 258 OG SER A 21 -10.697 -12.226 2.821 1.00 0.00 O ATOM 0 H SER A 21 -9.474 -10.954 1.770 1.00 0.00 H new ATOM 0 HA SER A 21 -11.621 -9.164 2.011 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.407 -11.245 3.441 1.00 0.00 H new ATOM 0 HB3 SER A 21 -12.216 -11.379 1.705 1.00 0.00 H new ATOM 0 HG SER A 21 -11.136 -13.102 2.842 1.00 0.00 H new ATOM 264 N GLY A 22 -11.540 -8.049 4.117 1.00 0.00 N ATOM 265 CA GLY A 22 -11.572 -7.349 5.376 1.00 0.00 C ATOM 266 C GLY A 22 -10.674 -6.144 5.374 1.00 0.00 C ATOM 267 O GLY A 22 -10.820 -5.249 6.202 1.00 0.00 O ATOM 0 H GLY A 22 -12.019 -7.570 3.355 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.594 -7.039 5.592 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.269 -8.026 6.175 1.00 0.00 H new ATOM 271 N THR A 23 -9.767 -6.100 4.432 1.00 0.00 N ATOM 272 CA THR A 23 -8.812 -5.022 4.366 1.00 0.00 C ATOM 273 C THR A 23 -9.116 -4.104 3.177 1.00 0.00 C ATOM 274 O THR A 23 -9.664 -4.561 2.160 1.00 0.00 O ATOM 275 CB THR A 23 -7.364 -5.578 4.304 1.00 0.00 C ATOM 276 OG1 THR A 23 -7.221 -6.515 3.216 1.00 0.00 O ATOM 277 CG2 THR A 23 -7.006 -6.283 5.601 1.00 0.00 C ATOM 0 H THR A 23 -9.669 -6.801 3.697 1.00 0.00 H new ATOM 0 HA THR A 23 -8.897 -4.424 5.274 1.00 0.00 H new ATOM 0 HB THR A 23 -6.694 -4.732 4.147 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.097 -6.678 2.807 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.987 -6.666 5.538 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.078 -5.579 6.430 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.695 -7.111 5.767 1.00 0.00 H new ATOM 285 N THR A 24 -8.808 -2.828 3.303 1.00 0.00 N ATOM 286 CA THR A 24 -9.089 -1.868 2.250 1.00 0.00 C ATOM 287 C THR A 24 -7.831 -1.077 1.889 1.00 0.00 C ATOM 288 O THR A 24 -7.041 -0.734 2.764 1.00 0.00 O ATOM 289 CB THR A 24 -10.223 -0.894 2.666 1.00 0.00 C ATOM 290 OG1 THR A 24 -9.884 -0.202 3.889 1.00 0.00 O ATOM 291 CG2 THR A 24 -11.540 -1.632 2.856 1.00 0.00 C ATOM 0 H THR A 24 -8.361 -2.429 4.128 1.00 0.00 H new ATOM 0 HA THR A 24 -9.419 -2.428 1.375 1.00 0.00 H new ATOM 0 HB THR A 24 -10.337 -0.168 1.861 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.270 -0.753 4.417 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.315 -0.923 3.147 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.824 -2.117 1.922 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.426 -2.385 3.635 1.00 0.00 H new ATOM 299 N CYS A 25 -7.642 -0.795 0.618 1.00 0.00 N ATOM 300 CA CYS A 25 -6.460 -0.083 0.170 1.00 0.00 C ATOM 301 C CYS A 25 -6.619 1.403 0.437 1.00 0.00 C ATOM 302 O CYS A 25 -7.491 2.065 -0.153 1.00 0.00 O ATOM 303 CB CYS A 25 -6.195 -0.326 -1.321 1.00 0.00 C ATOM 304 SG CYS A 25 -4.629 0.401 -1.910 1.00 0.00 S ATOM 0 H CYS A 25 -8.292 -1.048 -0.126 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.604 -0.461 0.729 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.181 -1.400 -1.509 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.020 0.089 -1.901 1.00 0.00 H new ATOM 309 N GLN A 26 -5.819 1.920 1.333 1.00 0.00 N ATOM 310 CA GLN A 26 -5.877 3.290 1.709 1.00 0.00 C ATOM 311 C GLN A 26 -4.569 3.995 1.340 1.00 0.00 C ATOM 312 O GLN A 26 -3.490 3.669 1.863 1.00 0.00 O ATOM 313 CB GLN A 26 -6.178 3.386 3.210 1.00 0.00 C ATOM 314 CG GLN A 26 -7.539 2.794 3.585 1.00 0.00 C ATOM 315 CD GLN A 26 -7.857 2.855 5.066 1.00 0.00 C ATOM 316 OE1 GLN A 26 -7.423 3.764 5.786 1.00 0.00 O ATOM 317 NE2 GLN A 26 -8.617 1.898 5.533 1.00 0.00 N ATOM 0 H GLN A 26 -5.102 1.385 1.823 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.677 3.794 1.167 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.397 2.868 3.766 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.146 4.432 3.515 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.317 3.324 3.036 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.572 1.754 3.260 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.956 1.166 4.909 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.871 1.884 6.521 1.00 0.00 H new ATOM 326 N VAL A 27 -4.656 4.912 0.402 1.00 0.00 N ATOM 327 CA VAL A 27 -3.508 5.689 -0.042 1.00 0.00 C ATOM 328 C VAL A 27 -3.097 6.677 1.052 1.00 0.00 C ATOM 329 O VAL A 27 -3.793 7.681 1.302 1.00 0.00 O ATOM 330 CB VAL A 27 -3.798 6.444 -1.383 1.00 0.00 C ATOM 331 CG1 VAL A 27 -2.627 7.323 -1.793 1.00 0.00 C ATOM 332 CG2 VAL A 27 -4.111 5.458 -2.498 1.00 0.00 C ATOM 0 H VAL A 27 -5.525 5.144 -0.079 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.687 4.998 -0.232 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.665 7.083 -1.214 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.864 7.831 -2.728 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.438 8.063 -1.015 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.739 6.706 -1.930 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.309 6.003 -3.421 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.260 4.793 -2.645 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.988 4.870 -2.228 1.00 0.00 H new ATOM 342 N LEU A 28 -1.995 6.375 1.719 1.00 0.00 N ATOM 343 CA LEU A 28 -1.507 7.197 2.811 1.00 0.00 C ATOM 344 C LEU A 28 -0.628 8.294 2.259 1.00 0.00 C ATOM 345 O LEU A 28 -0.650 9.431 2.723 1.00 0.00 O ATOM 346 CB LEU A 28 -0.672 6.368 3.803 1.00 0.00 C ATOM 347 CG LEU A 28 -1.303 5.106 4.394 1.00 0.00 C ATOM 348 CD1 LEU A 28 -0.384 4.509 5.432 1.00 0.00 C ATOM 349 CD2 LEU A 28 -2.649 5.386 5.004 1.00 0.00 C ATOM 0 H LEU A 28 -1.418 5.558 1.519 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.371 7.612 3.330 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.250 6.076 3.301 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.392 7.020 4.630 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.449 4.397 3.579 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.840 3.611 5.848 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.569 4.251 4.969 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.216 5.233 6.229 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.062 4.464 5.412 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.541 6.120 5.803 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.320 5.778 4.240 1.00 0.00 H new ATOM 361 N ASN A 29 0.150 7.936 1.281 1.00 0.00 N ATOM 362 CA ASN A 29 1.089 8.816 0.628 1.00 0.00 C ATOM 363 C ASN A 29 1.031 8.457 -0.841 1.00 0.00 C ATOM 364 O ASN A 29 0.460 7.427 -1.159 1.00 0.00 O ATOM 365 CB ASN A 29 2.520 8.588 1.183 1.00 0.00 C ATOM 366 CG ASN A 29 2.666 8.894 2.663 1.00 0.00 C ATOM 367 OD1 ASN A 29 2.904 10.040 3.050 1.00 0.00 O ATOM 368 ND2 ASN A 29 2.574 7.884 3.494 1.00 0.00 N ATOM 0 H ASN A 29 0.153 6.991 0.898 1.00 0.00 H new ATOM 0 HA ASN A 29 0.843 9.864 0.797 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.805 7.551 1.007 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.219 9.210 0.624 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.701 8.034 4.495 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.376 6.948 3.140 1.00 0.00 H new ATOM 375 N PRO A 30 1.603 9.250 -1.772 1.00 0.00 N ATOM 376 CA PRO A 30 1.497 8.924 -3.186 1.00 0.00 C ATOM 377 C PRO A 30 2.254 7.655 -3.551 1.00 0.00 C ATOM 378 O PRO A 30 1.829 6.894 -4.426 1.00 0.00 O ATOM 379 CB PRO A 30 2.064 10.128 -3.932 1.00 0.00 C ATOM 380 CG PRO A 30 2.557 11.094 -2.902 1.00 0.00 C ATOM 381 CD PRO A 30 2.370 10.487 -1.538 1.00 0.00 C ATOM 0 HA PRO A 30 0.459 8.726 -3.454 1.00 0.00 H new ATOM 0 HB2 PRO A 30 2.875 9.824 -4.594 1.00 0.00 H new ATOM 0 HB3 PRO A 30 1.299 10.589 -4.557 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.609 11.323 -3.072 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.011 12.034 -2.975 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.329 10.273 -1.066 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.833 11.165 -0.875 1.00 0.00 H new ATOM 389 N TYR A 31 3.371 7.398 -2.891 1.00 0.00 N ATOM 390 CA TYR A 31 4.082 6.193 -3.200 1.00 0.00 C ATOM 391 C TYR A 31 3.721 5.112 -2.200 1.00 0.00 C ATOM 392 O TYR A 31 3.734 3.937 -2.526 1.00 0.00 O ATOM 393 CB TYR A 31 5.600 6.414 -3.175 1.00 0.00 C ATOM 394 CG TYR A 31 6.144 7.437 -4.152 1.00 0.00 C ATOM 395 CD1 TYR A 31 6.012 8.797 -3.915 1.00 0.00 C ATOM 396 CD2 TYR A 31 6.828 7.037 -5.293 1.00 0.00 C ATOM 397 CE1 TYR A 31 6.540 9.726 -4.779 1.00 0.00 C ATOM 398 CE2 TYR A 31 7.355 7.965 -6.170 1.00 0.00 C ATOM 399 CZ TYR A 31 7.209 9.309 -5.904 1.00 0.00 C ATOM 400 OH TYR A 31 7.750 10.243 -6.762 1.00 0.00 O ATOM 0 H TYR A 31 3.784 7.988 -2.168 1.00 0.00 H new ATOM 0 HA TYR A 31 3.794 5.886 -4.206 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.885 6.717 -2.168 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.088 5.459 -3.371 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.484 9.132 -3.035 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.950 5.984 -5.498 1.00 0.00 H new ATOM 0 HE1 TYR A 31 6.429 10.781 -4.574 1.00 0.00 H new ATOM 0 HE2 TYR A 31 7.877 7.640 -7.057 1.00 0.00 H new ATOM 0 HH TYR A 31 8.191 9.785 -7.508 1.00 0.00 H new ATOM 410 N TYR A 32 3.347 5.485 -1.001 1.00 0.00 N ATOM 411 CA TYR A 32 2.955 4.479 -0.058 1.00 0.00 C ATOM 412 C TYR A 32 1.447 4.417 0.136 1.00 0.00 C ATOM 413 O TYR A 32 0.843 5.317 0.726 1.00 0.00 O ATOM 414 CB TYR A 32 3.675 4.619 1.280 1.00 0.00 C ATOM 415 CG TYR A 32 3.438 3.430 2.182 1.00 0.00 C ATOM 416 CD1 TYR A 32 4.096 2.231 1.942 1.00 0.00 C ATOM 417 CD2 TYR A 32 2.550 3.490 3.251 1.00 0.00 C ATOM 418 CE1 TYR A 32 3.881 1.128 2.731 1.00 0.00 C ATOM 419 CE2 TYR A 32 2.335 2.389 4.052 1.00 0.00 C ATOM 420 CZ TYR A 32 3.006 1.206 3.786 1.00 0.00 C ATOM 421 OH TYR A 32 2.780 0.087 4.559 1.00 0.00 O ATOM 0 H TYR A 32 3.307 6.448 -0.666 1.00 0.00 H new ATOM 0 HA TYR A 32 3.265 3.530 -0.495 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.745 4.733 1.105 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.336 5.526 1.780 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.791 2.165 1.118 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.023 4.410 3.456 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.398 0.203 2.523 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.647 2.448 4.883 1.00 0.00 H new ATOM 0 HH TYR A 32 2.115 -0.484 4.121 1.00 0.00 H new ATOM 431 N SER A 33 0.871 3.341 -0.271 1.00 0.00 N ATOM 432 CA SER A 33 -0.531 3.102 -0.027 1.00 0.00 C ATOM 433 C SER A 33 -0.606 1.863 0.823 1.00 0.00 C ATOM 434 O SER A 33 0.036 0.878 0.493 1.00 0.00 O ATOM 435 CB SER A 33 -1.274 2.913 -1.349 1.00 0.00 C ATOM 436 OG SER A 33 -1.020 4.007 -2.215 1.00 0.00 O ATOM 0 H SER A 33 1.345 2.596 -0.782 1.00 0.00 H new ATOM 0 HA SER A 33 -1.001 3.945 0.479 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.957 1.984 -1.823 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.345 2.828 -1.164 1.00 0.00 H new ATOM 0 HG SER A 33 -1.174 3.732 -3.143 1.00 0.00 H new ATOM 442 N GLN A 34 -1.343 1.900 1.896 1.00 0.00 N ATOM 443 CA GLN A 34 -1.350 0.800 2.831 1.00 0.00 C ATOM 444 C GLN A 34 -2.716 0.186 2.902 1.00 0.00 C ATOM 445 O GLN A 34 -3.719 0.884 2.839 1.00 0.00 O ATOM 446 CB GLN A 34 -0.911 1.293 4.204 1.00 0.00 C ATOM 447 CG GLN A 34 -0.819 0.225 5.279 1.00 0.00 C ATOM 448 CD GLN A 34 -0.308 0.763 6.602 1.00 0.00 C ATOM 449 OE1 GLN A 34 -1.075 1.214 7.433 1.00 0.00 O ATOM 450 NE2 GLN A 34 0.979 0.688 6.823 1.00 0.00 N ATOM 0 H GLN A 34 -1.950 2.680 2.150 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.651 0.036 2.491 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.064 1.771 4.106 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.610 2.060 4.537 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.803 -0.219 5.429 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.159 -0.572 4.937 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.598 0.305 6.108 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.364 1.012 7.710 1.00 0.00 H new ATOM 459 N CYS A 35 -2.763 -1.103 2.988 1.00 0.00 N ATOM 460 CA CYS A 35 -4.012 -1.760 3.107 1.00 0.00 C ATOM 461 C CYS A 35 -4.385 -1.885 4.565 1.00 0.00 C ATOM 462 O CYS A 35 -3.632 -2.461 5.367 1.00 0.00 O ATOM 463 CB CYS A 35 -3.991 -3.115 2.461 1.00 0.00 C ATOM 464 SG CYS A 35 -5.622 -3.807 2.297 1.00 0.00 S ATOM 0 H CYS A 35 -1.949 -1.717 2.978 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.759 -1.160 2.588 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.530 -3.039 1.476 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.370 -3.788 3.053 1.00 0.00 H new ATOM 469 N LEU A 36 -5.509 -1.343 4.900 1.00 0.00 N ATOM 470 CA LEU A 36 -6.029 -1.346 6.222 1.00 0.00 C ATOM 471 C LEU A 36 -7.381 -1.996 6.212 1.00 0.00 C ATOM 472 O LEU A 36 -8.331 -1.413 5.652 1.00 0.00 O ATOM 473 CB LEU A 36 -6.085 0.067 6.786 1.00 0.00 C ATOM 474 CG LEU A 36 -4.726 0.730 7.012 1.00 0.00 C ATOM 475 CD1 LEU A 36 -4.897 2.176 7.453 1.00 0.00 C ATOM 476 CD2 LEU A 36 -3.931 -0.056 8.052 1.00 0.00 C ATOM 477 OXT LEU A 36 -7.497 -3.107 6.727 1.00 0.00 O ATOM 0 H LEU A 36 -6.113 -0.867 4.230 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.370 -1.918 6.875 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.667 0.690 6.107 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.622 0.042 7.734 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.176 0.728 6.071 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.917 2.627 7.608 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.434 2.730 6.683 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.462 2.208 8.384 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.964 0.422 8.208 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.482 -0.076 8.992 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.779 -1.076 7.699 1.00 0.00 H new TER 489 LEU A 36 HETATM 490 C1 MAN A 101 1.819 -8.021 2.042 1.00 0.00 C HETATM 491 C2 MAN A 101 2.787 -6.915 1.520 1.00 0.00 C HETATM 492 C3 MAN A 101 3.806 -7.505 0.538 1.00 0.00 C HETATM 493 C4 MAN A 101 4.113 -8.920 0.933 1.00 0.00 C HETATM 494 C5 MAN A 101 2.851 -9.779 0.702 1.00 0.00 C HETATM 495 C6 MAN A 101 2.815 -11.059 1.527 1.00 0.00 C HETATM 496 O2 MAN A 101 3.511 -6.329 2.587 1.00 0.00 O HETATM 497 O3 MAN A 101 5.012 -6.752 0.574 1.00 0.00 O HETATM 498 O4 MAN A 101 5.191 -9.390 0.146 1.00 0.00 O HETATM 499 O5 MAN A 101 1.654 -9.015 1.020 1.00 0.00 O HETATM 500 O6 MAN A 101 3.870 -11.944 1.155 1.00 0.00 O HETATM 0 HO6 MAN A 101 3.824 -12.756 1.701 1.00 0.00 H new HETATM 0 HO4 MAN A 101 5.200 -10.370 0.155 1.00 0.00 H new HETATM 0 HO3 MAN A 101 5.771 -7.341 0.382 1.00 0.00 H new HETATM 0 HO2 MAN A 101 4.435 -6.167 2.305 1.00 0.00 H new HETATM 0 H62 MAN A 101 2.899 -10.814 2.586 1.00 0.00 H new HETATM 0 H61 MAN A 101 1.855 -11.556 1.390 1.00 0.00 H new HETATM 0 H5 MAN A 101 2.884 -10.058 -0.351 1.00 0.00 H new HETATM 0 H4 MAN A 101 4.395 -8.979 1.984 1.00 0.00 H new HETATM 0 H3 MAN A 101 3.386 -7.474 -0.467 1.00 0.00 H new HETATM 0 H2 MAN A 101 2.173 -6.163 1.025 1.00 0.00 H new