USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 246 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 5:sc= 1.09 USER MOD Set 1.2: A 34 GLN : amide:sc= -1.86! X(o=-0.77!,f=-1.3) USER MOD Set 2.1: A 24 THR OG1 : rot -46:sc= 0.735 USER MOD Set 2.2: A 26 GLN : amide:sc= -0.112 X(o=0.62,f=0.71) USER MOD Single : A 1 THR N :NH3+ -142:sc= 0.0971 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0793 USER MOD Single : A 2 GLN : amide:sc= -0.399 K(o=-0.4,f=-2.1!) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -1.53 X(o=-1.5,f=-1.8!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.117 X(o=-0.12,f=-0.58) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0674 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0194 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0282 USER MOD Single : A 23 THR OG1 : rot -21:sc= 0.587 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.22) 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 145:sc= 0.538 USER MOD Single : A 101 MAN O3 : rot 152:sc= 0.37 USER MOD Single : A 101 MAN O4 : rot -160:sc= 0.133 USER MOD Single : A 101 MAN O6 : rot 180:sc= 0.0502 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -6.437 -7.554 5.117 1.00 0.00 N ATOM 2 CA THR A 1 -5.936 -6.916 3.926 1.00 0.00 C ATOM 3 C THR A 1 -5.801 -5.424 4.173 1.00 0.00 C ATOM 4 O THR A 1 -6.605 -4.842 4.915 1.00 0.00 O ATOM 5 CB THR A 1 -6.856 -7.206 2.717 1.00 0.00 C ATOM 6 OG1 THR A 1 -8.247 -7.055 3.088 1.00 0.00 O ATOM 7 CG2 THR A 1 -6.613 -8.609 2.174 1.00 0.00 C ATOM 0 H1 THR A 1 -5.970 -8.475 5.240 1.00 0.00 H new ATOM 0 H2 THR A 1 -6.239 -6.953 5.942 1.00 0.00 H new ATOM 0 H3 THR A 1 -7.464 -7.695 5.030 1.00 0.00 H new ATOM 0 HA THR A 1 -4.953 -7.322 3.687 1.00 0.00 H new ATOM 0 HB THR A 1 -6.619 -6.485 1.935 1.00 0.00 H new ATOM 0 HG1 THR A 1 -8.815 -7.240 2.311 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.272 -8.789 1.324 1.00 0.00 H new ATOM 0 HG22 THR A 1 -5.575 -8.701 1.854 1.00 0.00 H new ATOM 0 HG23 THR A 1 -6.818 -9.342 2.954 1.00 0.00 H new ATOM 17 N GLN A 2 -4.778 -4.815 3.604 1.00 0.00 N ATOM 18 CA GLN A 2 -4.528 -3.417 3.825 1.00 0.00 C ATOM 19 C GLN A 2 -5.599 -2.594 3.079 1.00 0.00 C ATOM 20 O GLN A 2 -5.907 -2.863 1.902 1.00 0.00 O ATOM 21 CB GLN A 2 -3.080 -3.069 3.407 1.00 0.00 C ATOM 22 CG GLN A 2 -2.404 -1.991 4.280 1.00 0.00 C ATOM 23 CD GLN A 2 -2.992 -0.608 4.138 1.00 0.00 C ATOM 24 OE1 GLN A 2 -3.021 0.176 5.085 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.408 -0.276 2.970 1.00 0.00 N ATOM 0 H GLN A 2 -4.110 -5.274 2.985 1.00 0.00 H new ATOM 0 HA GLN A 2 -4.607 -3.167 4.883 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.477 -3.977 3.441 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.086 -2.729 2.371 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.470 -2.294 5.325 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.345 -1.949 4.027 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.371 -0.949 2.205 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.776 0.661 2.807 1.00 0.00 H new ATOM 34 N SER A 3 -6.164 -1.642 3.786 1.00 0.00 N ATOM 35 CA SER A 3 -7.290 -0.839 3.339 1.00 0.00 C ATOM 36 C SER A 3 -6.962 0.086 2.145 1.00 0.00 C ATOM 37 O SER A 3 -5.798 0.407 1.864 1.00 0.00 O ATOM 38 CB SER A 3 -7.783 -0.016 4.526 1.00 0.00 C ATOM 39 OG SER A 3 -8.077 -0.863 5.638 1.00 0.00 O ATOM 0 H SER A 3 -5.844 -1.393 4.722 1.00 0.00 H new ATOM 0 HA SER A 3 -8.061 -1.519 2.976 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.025 0.714 4.809 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.675 0.543 4.242 1.00 0.00 H new ATOM 0 HG SER A 3 -8.390 -0.318 6.390 1.00 0.00 H new ATOM 45 N HIS A 4 -8.001 0.510 1.447 1.00 0.00 N ATOM 46 CA HIS A 4 -7.858 1.416 0.327 1.00 0.00 C ATOM 47 C HIS A 4 -7.399 2.761 0.882 1.00 0.00 C ATOM 48 O HIS A 4 -8.064 3.320 1.742 1.00 0.00 O ATOM 49 CB HIS A 4 -9.207 1.565 -0.415 1.00 0.00 C ATOM 50 CG HIS A 4 -9.104 2.180 -1.794 1.00 0.00 C ATOM 51 ND1 HIS A 4 -10.172 2.716 -2.473 1.00 0.00 N ATOM 52 CD2 HIS A 4 -8.068 2.230 -2.653 1.00 0.00 C ATOM 53 CE1 HIS A 4 -9.792 3.057 -3.690 1.00 0.00 C ATOM 54 NE2 HIS A 4 -8.514 2.769 -3.823 1.00 0.00 N ATOM 0 H HIS A 4 -8.964 0.235 1.642 1.00 0.00 H new ATOM 0 HA HIS A 4 -7.130 1.033 -0.388 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.668 0.581 -0.504 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.875 2.176 0.192 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.060 1.901 -2.450 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.422 3.498 -4.448 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -7.952 2.923 -4.660 1.00 0.00 H new ATOM 63 N TYR A 5 -6.263 3.249 0.386 1.00 0.00 N ATOM 64 CA TYR A 5 -5.615 4.477 0.873 1.00 0.00 C ATOM 65 C TYR A 5 -4.853 4.259 2.182 1.00 0.00 C ATOM 66 O TYR A 5 -5.162 4.854 3.222 1.00 0.00 O ATOM 67 CB TYR A 5 -6.532 5.715 0.946 1.00 0.00 C ATOM 68 CG TYR A 5 -6.986 6.254 -0.386 1.00 0.00 C ATOM 69 CD1 TYR A 5 -6.268 7.254 -1.018 1.00 0.00 C ATOM 70 CD2 TYR A 5 -8.139 5.784 -1.005 1.00 0.00 C ATOM 71 CE1 TYR A 5 -6.674 7.775 -2.219 1.00 0.00 C ATOM 72 CE2 TYR A 5 -8.551 6.299 -2.215 1.00 0.00 C ATOM 73 CZ TYR A 5 -7.815 7.296 -2.815 1.00 0.00 C ATOM 74 OH TYR A 5 -8.223 7.820 -4.016 1.00 0.00 O ATOM 0 H TYR A 5 -5.756 2.800 -0.376 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.887 4.714 0.097 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.412 5.462 1.537 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.006 6.506 1.480 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.368 7.632 -0.555 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -8.719 5.006 -0.532 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.100 8.557 -2.694 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -9.445 5.923 -2.690 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.046 7.374 -4.305 1.00 0.00 H new ATOM 84 N GLY A 6 -3.907 3.357 2.125 1.00 0.00 N ATOM 85 CA GLY A 6 -3.020 3.084 3.225 1.00 0.00 C ATOM 86 C GLY A 6 -1.753 2.481 2.678 1.00 0.00 C ATOM 87 O GLY A 6 -1.767 1.985 1.541 1.00 0.00 O ATOM 0 H GLY A 6 -3.729 2.783 1.301 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.798 4.002 3.770 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.491 2.400 3.931 1.00 0.00 H new ATOM 91 N GLN A 7 -0.684 2.511 3.437 1.00 0.00 N ATOM 92 CA GLN A 7 0.590 1.988 2.980 1.00 0.00 C ATOM 93 C GLN A 7 0.603 0.471 3.084 1.00 0.00 C ATOM 94 O GLN A 7 0.498 -0.089 4.164 1.00 0.00 O ATOM 95 CB GLN A 7 1.755 2.609 3.757 1.00 0.00 C ATOM 96 CG GLN A 7 3.148 2.174 3.291 1.00 0.00 C ATOM 97 CD GLN A 7 4.257 2.901 4.030 1.00 0.00 C ATOM 98 OE1 GLN A 7 4.092 3.300 5.174 1.00 0.00 O ATOM 99 NE2 GLN A 7 5.394 3.079 3.400 1.00 0.00 N ATOM 0 H GLN A 7 -0.667 2.894 4.382 1.00 0.00 H new ATOM 0 HA GLN A 7 0.718 2.261 1.932 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.685 3.694 3.681 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.645 2.355 4.811 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.259 1.100 3.439 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.245 2.360 2.221 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.507 2.737 2.446 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.165 3.559 3.864 1.00 0.00 H new ATOM 108 N CYS A 8 0.711 -0.161 1.954 1.00 0.00 N ATOM 109 CA CYS A 8 0.688 -1.608 1.854 1.00 0.00 C ATOM 110 C CYS A 8 2.053 -2.220 2.043 1.00 0.00 C ATOM 111 O CYS A 8 2.205 -3.196 2.742 1.00 0.00 O ATOM 112 CB CYS A 8 0.120 -1.996 0.509 1.00 0.00 C ATOM 113 SG CYS A 8 0.820 -1.021 -0.872 1.00 0.00 S ATOM 0 H CYS A 8 0.820 0.312 1.057 1.00 0.00 H new ATOM 0 HA CYS A 8 0.059 -1.994 2.657 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.311 -3.055 0.332 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.962 -1.866 0.527 1.00 0.00 H new ATOM 118 N GLY A 9 3.048 -1.651 1.424 1.00 0.00 N ATOM 119 CA GLY A 9 4.352 -2.215 1.535 1.00 0.00 C ATOM 120 C GLY A 9 5.339 -1.501 0.693 1.00 0.00 C ATOM 121 O GLY A 9 5.586 -1.883 -0.440 1.00 0.00 O ATOM 0 H GLY A 9 2.979 -0.812 0.848 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.673 -2.183 2.576 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.319 -3.265 1.244 1.00 0.00 H new ATOM 125 N GLY A 10 5.867 -0.443 1.224 1.00 0.00 N ATOM 126 CA GLY A 10 6.886 0.292 0.538 1.00 0.00 C ATOM 127 C GLY A 10 8.189 0.100 1.248 1.00 0.00 C ATOM 128 O GLY A 10 8.256 -0.706 2.190 1.00 0.00 O ATOM 0 H GLY A 10 5.608 -0.066 2.136 1.00 0.00 H new ATOM 0 HA2 GLY A 10 6.966 -0.050 -0.494 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.628 1.351 0.504 1.00 0.00 H new ATOM 132 N ILE A 11 9.206 0.820 0.843 1.00 0.00 N ATOM 133 CA ILE A 11 10.503 0.713 1.479 1.00 0.00 C ATOM 134 C ILE A 11 10.419 1.242 2.911 1.00 0.00 C ATOM 135 O ILE A 11 10.158 2.433 3.135 1.00 0.00 O ATOM 136 CB ILE A 11 11.601 1.484 0.705 1.00 0.00 C ATOM 137 CG1 ILE A 11 11.677 1.002 -0.750 1.00 0.00 C ATOM 138 CG2 ILE A 11 12.959 1.300 1.391 1.00 0.00 C ATOM 139 CD1 ILE A 11 12.676 1.762 -1.600 1.00 0.00 C ATOM 0 H ILE A 11 9.164 1.489 0.074 1.00 0.00 H new ATOM 0 HA ILE A 11 10.780 -0.341 1.481 1.00 0.00 H new ATOM 0 HB ILE A 11 11.343 2.543 0.706 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.939 -0.056 -0.758 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.689 1.089 -1.203 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.723 1.846 0.838 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.906 1.682 2.411 1.00 0.00 H new ATOM 0 HG23 ILE A 11 13.215 0.241 1.413 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.670 1.362 -2.614 1.00 0.00 H new ATOM 0 HD12 ILE A 11 12.404 2.817 -1.625 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.673 1.654 -1.173 1.00 0.00 H new ATOM 151 N GLY A 12 10.591 0.356 3.857 1.00 0.00 N ATOM 152 CA GLY A 12 10.525 0.715 5.246 1.00 0.00 C ATOM 153 C GLY A 12 9.288 0.158 5.907 1.00 0.00 C ATOM 154 O GLY A 12 9.150 0.206 7.124 1.00 0.00 O ATOM 0 H GLY A 12 10.780 -0.631 3.685 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.411 0.344 5.761 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.532 1.801 5.342 1.00 0.00 H new ATOM 158 N TYR A 13 8.392 -0.385 5.115 1.00 0.00 N ATOM 159 CA TYR A 13 7.169 -0.934 5.649 1.00 0.00 C ATOM 160 C TYR A 13 7.254 -2.449 5.697 1.00 0.00 C ATOM 161 O TYR A 13 7.717 -3.087 4.749 1.00 0.00 O ATOM 162 CB TYR A 13 5.952 -0.499 4.810 1.00 0.00 C ATOM 163 CG TYR A 13 4.596 -0.897 5.400 1.00 0.00 C ATOM 164 CD1 TYR A 13 4.054 -2.163 5.197 1.00 0.00 C ATOM 165 CD2 TYR A 13 3.864 0.003 6.149 1.00 0.00 C ATOM 166 CE1 TYR A 13 2.827 -2.508 5.728 1.00 0.00 C ATOM 167 CE2 TYR A 13 2.641 -0.336 6.683 1.00 0.00 C ATOM 168 CZ TYR A 13 2.128 -1.592 6.470 1.00 0.00 C ATOM 169 OH TYR A 13 0.896 -1.927 6.993 1.00 0.00 O ATOM 0 H TYR A 13 8.487 -0.458 4.102 1.00 0.00 H new ATOM 0 HA TYR A 13 7.039 -0.550 6.661 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.978 0.584 4.691 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.041 -0.931 3.813 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.603 -2.888 4.614 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.259 0.994 6.320 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.420 -3.494 5.560 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.087 0.384 7.268 1.00 0.00 H new ATOM 0 HH TYR A 13 0.535 -1.166 7.493 1.00 0.00 H new ATOM 179 N SER A 14 6.836 -2.999 6.792 1.00 0.00 N ATOM 180 CA SER A 14 6.762 -4.420 6.980 1.00 0.00 C ATOM 181 C SER A 14 5.469 -4.732 7.716 1.00 0.00 C ATOM 182 O SER A 14 5.270 -4.279 8.839 1.00 0.00 O ATOM 183 CB SER A 14 7.984 -4.877 7.771 1.00 0.00 C ATOM 184 OG SER A 14 9.195 -4.626 6.992 1.00 0.00 O ATOM 0 H SER A 14 6.528 -2.462 7.603 1.00 0.00 H new ATOM 0 HA SER A 14 6.760 -4.950 6.028 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.034 -4.345 8.721 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.903 -5.939 8.004 1.00 0.00 H new ATOM 189 N GLY A 15 4.585 -5.451 7.069 1.00 0.00 N ATOM 190 CA GLY A 15 3.305 -5.769 7.650 1.00 0.00 C ATOM 191 C GLY A 15 2.389 -6.378 6.617 1.00 0.00 C ATOM 192 O GLY A 15 2.872 -7.082 5.720 1.00 0.00 O ATOM 0 H GLY A 15 4.731 -5.829 6.133 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.439 -6.463 8.480 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.851 -4.866 8.059 1.00 0.00 H new ATOM 196 N PRO A 16 1.070 -6.141 6.703 1.00 0.00 N ATOM 197 CA PRO A 16 0.101 -6.658 5.738 1.00 0.00 C ATOM 198 C PRO A 16 0.221 -5.954 4.387 1.00 0.00 C ATOM 199 O PRO A 16 -0.324 -4.870 4.181 1.00 0.00 O ATOM 200 CB PRO A 16 -1.270 -6.362 6.379 1.00 0.00 C ATOM 201 CG PRO A 16 -0.957 -5.987 7.788 1.00 0.00 C ATOM 202 CD PRO A 16 0.403 -5.360 7.743 1.00 0.00 C ATOM 0 HA PRO A 16 0.257 -7.718 5.536 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.784 -5.553 5.859 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.923 -7.234 6.337 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.697 -5.291 8.182 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -0.964 -6.862 8.438 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.355 -4.301 7.489 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.917 -5.435 8.701 1.00 0.00 H new ATOM 210 N THR A 17 0.958 -6.564 3.504 1.00 0.00 N ATOM 211 CA THR A 17 1.225 -6.023 2.202 1.00 0.00 C ATOM 212 C THR A 17 0.073 -6.263 1.229 1.00 0.00 C ATOM 213 O THR A 17 -0.120 -5.501 0.277 1.00 0.00 O ATOM 214 CB THR A 17 2.538 -6.619 1.644 1.00 0.00 C ATOM 215 OG1 THR A 17 2.493 -8.063 1.729 1.00 0.00 O ATOM 216 CG2 THR A 17 3.743 -6.111 2.427 1.00 0.00 C ATOM 0 H THR A 17 1.399 -7.468 3.672 1.00 0.00 H new ATOM 0 HA THR A 17 1.332 -4.944 2.309 1.00 0.00 H new ATOM 0 HB THR A 17 2.638 -6.308 0.604 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.326 -8.438 1.373 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.654 -6.545 2.015 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.793 -5.025 2.353 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.645 -6.400 3.473 1.00 0.00 H new ATOM 224 N VAL A 18 -0.690 -7.313 1.469 1.00 0.00 N ATOM 225 CA VAL A 18 -1.791 -7.661 0.597 1.00 0.00 C ATOM 226 C VAL A 18 -2.960 -6.714 0.829 1.00 0.00 C ATOM 227 O VAL A 18 -3.509 -6.633 1.941 1.00 0.00 O ATOM 228 CB VAL A 18 -2.242 -9.136 0.794 1.00 0.00 C ATOM 229 CG1 VAL A 18 -3.381 -9.499 -0.158 1.00 0.00 C ATOM 230 CG2 VAL A 18 -1.066 -10.074 0.583 1.00 0.00 C ATOM 0 H VAL A 18 -0.565 -7.940 2.264 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.444 -7.561 -0.432 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.608 -9.243 1.815 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.674 -10.536 0.004 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.234 -8.847 0.030 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.048 -9.373 -1.188 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.393 -11.104 0.723 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.679 -9.951 -0.429 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.281 -9.841 1.303 1.00 0.00 H new ATOM 240 N CYS A 19 -3.309 -5.987 -0.197 1.00 0.00 N ATOM 241 CA CYS A 19 -4.392 -5.036 -0.139 1.00 0.00 C ATOM 242 C CYS A 19 -5.726 -5.736 -0.308 1.00 0.00 C ATOM 243 O CYS A 19 -5.776 -6.927 -0.651 1.00 0.00 O ATOM 244 CB CYS A 19 -4.212 -3.968 -1.208 1.00 0.00 C ATOM 245 SG CYS A 19 -2.650 -3.072 -1.074 1.00 0.00 S ATOM 0 H CYS A 19 -2.848 -6.036 -1.105 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.380 -4.556 0.839 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.271 -4.435 -2.191 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.036 -3.258 -1.143 1.00 0.00 H new ATOM 250 N ALA A 20 -6.795 -5.029 -0.024 1.00 0.00 N ATOM 251 CA ALA A 20 -8.127 -5.575 -0.156 1.00 0.00 C ATOM 252 C ALA A 20 -8.460 -5.861 -1.621 1.00 0.00 C ATOM 253 O ALA A 20 -7.878 -5.244 -2.537 1.00 0.00 O ATOM 254 CB ALA A 20 -9.138 -4.622 0.453 1.00 0.00 C ATOM 0 H ALA A 20 -6.767 -4.063 0.304 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.170 -6.522 0.382 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.140 -5.040 0.350 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.912 -4.478 1.509 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.090 -3.663 -0.062 1.00 0.00 H new ATOM 260 N SER A 21 -9.355 -6.796 -1.841 1.00 0.00 N ATOM 261 CA SER A 21 -9.790 -7.173 -3.169 1.00 0.00 C ATOM 262 C SER A 21 -10.357 -5.946 -3.897 1.00 0.00 C ATOM 263 O SER A 21 -11.326 -5.325 -3.429 1.00 0.00 O ATOM 264 CB SER A 21 -10.869 -8.231 -3.027 1.00 0.00 C ATOM 265 OG SER A 21 -10.472 -9.214 -2.072 1.00 0.00 O ATOM 0 H SER A 21 -9.808 -7.324 -1.095 1.00 0.00 H new ATOM 0 HA SER A 21 -8.952 -7.563 -3.746 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.805 -7.767 -2.715 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.054 -8.704 -3.991 1.00 0.00 H new ATOM 0 HG SER A 21 -11.176 -9.891 -1.987 1.00 0.00 H new ATOM 271 N GLY A 22 -9.732 -5.567 -4.984 1.00 0.00 N ATOM 272 CA GLY A 22 -10.190 -4.420 -5.720 1.00 0.00 C ATOM 273 C GLY A 22 -9.260 -3.247 -5.557 1.00 0.00 C ATOM 274 O GLY A 22 -9.505 -2.167 -6.096 1.00 0.00 O ATOM 0 H GLY A 22 -8.912 -6.032 -5.374 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.273 -4.675 -6.777 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.188 -4.144 -5.379 1.00 0.00 H new ATOM 278 N THR A 23 -8.207 -3.431 -4.790 1.00 0.00 N ATOM 279 CA THR A 23 -7.223 -2.396 -4.602 1.00 0.00 C ATOM 280 C THR A 23 -5.849 -2.979 -4.877 1.00 0.00 C ATOM 281 O THR A 23 -5.596 -4.143 -4.561 1.00 0.00 O ATOM 282 CB THR A 23 -7.282 -1.778 -3.169 1.00 0.00 C ATOM 283 OG1 THR A 23 -7.014 -2.764 -2.169 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.647 -1.181 -2.896 1.00 0.00 C ATOM 0 H THR A 23 -8.013 -4.296 -4.285 1.00 0.00 H new ATOM 0 HA THR A 23 -7.435 -1.584 -5.298 1.00 0.00 H new ATOM 0 HB THR A 23 -6.520 -0.999 -3.126 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.175 -3.657 -2.539 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.664 -0.757 -1.892 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.854 -0.397 -3.625 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.407 -1.959 -2.974 1.00 0.00 H new ATOM 292 N THR A 24 -4.985 -2.209 -5.475 1.00 0.00 N ATOM 293 CA THR A 24 -3.682 -2.697 -5.840 1.00 0.00 C ATOM 294 C THR A 24 -2.593 -1.952 -5.084 1.00 0.00 C ATOM 295 O THR A 24 -2.666 -0.731 -4.937 1.00 0.00 O ATOM 296 CB THR A 24 -3.466 -2.573 -7.369 1.00 0.00 C ATOM 297 OG1 THR A 24 -3.779 -1.233 -7.821 1.00 0.00 O ATOM 298 CG2 THR A 24 -4.342 -3.562 -8.116 1.00 0.00 C ATOM 0 H THR A 24 -5.159 -1.235 -5.722 1.00 0.00 H new ATOM 0 HA THR A 24 -3.624 -3.751 -5.566 1.00 0.00 H new ATOM 0 HB THR A 24 -2.418 -2.790 -7.574 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.626 -0.943 -7.423 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.175 -3.458 -9.188 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.091 -4.576 -7.806 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.390 -3.362 -7.891 1.00 0.00 H new ATOM 306 N CYS A 25 -1.607 -2.673 -4.584 1.00 0.00 N ATOM 307 CA CYS A 25 -0.510 -2.049 -3.868 1.00 0.00 C ATOM 308 C CYS A 25 0.425 -1.414 -4.872 1.00 0.00 C ATOM 309 O CYS A 25 1.166 -2.111 -5.569 1.00 0.00 O ATOM 310 CB CYS A 25 0.246 -3.078 -3.010 1.00 0.00 C ATOM 311 SG CYS A 25 1.667 -2.395 -2.082 1.00 0.00 S ATOM 0 H CYS A 25 -1.543 -3.688 -4.660 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.907 -1.288 -3.196 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.452 -3.525 -2.303 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.602 -3.880 -3.657 1.00 0.00 H new ATOM 316 N GLN A 26 0.354 -0.118 -5.001 1.00 0.00 N ATOM 317 CA GLN A 26 1.168 0.585 -5.956 1.00 0.00 C ATOM 318 C GLN A 26 2.059 1.579 -5.287 1.00 0.00 C ATOM 319 O GLN A 26 1.675 2.211 -4.302 1.00 0.00 O ATOM 320 CB GLN A 26 0.314 1.289 -7.002 1.00 0.00 C ATOM 321 CG GLN A 26 -0.416 0.357 -7.939 1.00 0.00 C ATOM 322 CD GLN A 26 -1.240 1.107 -8.945 1.00 0.00 C ATOM 323 OE1 GLN A 26 -0.756 1.467 -10.020 1.00 0.00 O ATOM 324 NE2 GLN A 26 -2.487 1.316 -8.643 1.00 0.00 N ATOM 0 H GLN A 26 -0.265 0.478 -4.452 1.00 0.00 H new ATOM 0 HA GLN A 26 1.787 -0.162 -6.453 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.416 1.919 -6.494 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.951 1.950 -7.589 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.305 -0.274 -8.458 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.062 -0.305 -7.362 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.853 1.004 -7.744 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.099 1.792 -9.305 1.00 0.00 H new ATOM 333 N VAL A 27 3.249 1.698 -5.812 1.00 0.00 N ATOM 334 CA VAL A 27 4.206 2.669 -5.356 1.00 0.00 C ATOM 335 C VAL A 27 3.647 4.066 -5.636 1.00 0.00 C ATOM 336 O VAL A 27 3.434 4.438 -6.789 1.00 0.00 O ATOM 337 CB VAL A 27 5.569 2.475 -6.083 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.583 3.526 -5.673 1.00 0.00 C ATOM 339 CG2 VAL A 27 6.118 1.086 -5.806 1.00 0.00 C ATOM 0 H VAL A 27 3.585 1.115 -6.579 1.00 0.00 H new ATOM 0 HA VAL A 27 4.378 2.544 -4.287 1.00 0.00 H new ATOM 0 HB VAL A 27 5.389 2.588 -7.152 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.520 3.354 -6.203 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.202 4.516 -5.922 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.757 3.464 -4.599 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.071 0.962 -6.320 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.265 0.960 -4.733 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.412 0.337 -6.166 1.00 0.00 H new ATOM 349 N LEU A 28 3.367 4.799 -4.593 1.00 0.00 N ATOM 350 CA LEU A 28 2.800 6.125 -4.720 1.00 0.00 C ATOM 351 C LEU A 28 3.958 7.106 -4.704 1.00 0.00 C ATOM 352 O LEU A 28 4.032 8.031 -5.508 1.00 0.00 O ATOM 353 CB LEU A 28 1.823 6.370 -3.536 1.00 0.00 C ATOM 354 CG LEU A 28 0.815 7.548 -3.635 1.00 0.00 C ATOM 355 CD1 LEU A 28 -0.192 7.461 -2.516 1.00 0.00 C ATOM 356 CD2 LEU A 28 1.498 8.893 -3.564 1.00 0.00 C ATOM 0 H LEU A 28 3.523 4.500 -3.630 1.00 0.00 H new ATOM 0 HA LEU A 28 2.235 6.245 -5.644 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.249 5.455 -3.385 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.422 6.522 -2.638 1.00 0.00 H new ATOM 0 HG LEU A 28 0.323 7.463 -4.604 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.895 8.291 -2.593 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.735 6.518 -2.587 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.324 7.511 -1.557 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.752 9.684 -3.637 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.029 8.982 -2.616 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.207 8.985 -4.387 1.00 0.00 H new ATOM 368 N ASN A 29 4.863 6.858 -3.797 1.00 0.00 N ATOM 369 CA ASN A 29 6.080 7.620 -3.610 1.00 0.00 C ATOM 370 C ASN A 29 7.169 6.575 -3.444 1.00 0.00 C ATOM 371 O ASN A 29 6.827 5.429 -3.218 1.00 0.00 O ATOM 372 CB ASN A 29 6.005 8.490 -2.335 1.00 0.00 C ATOM 373 CG ASN A 29 4.941 9.571 -2.337 1.00 0.00 C ATOM 374 OD1 ASN A 29 4.575 10.122 -3.375 1.00 0.00 O ATOM 375 ND2 ASN A 29 4.452 9.903 -1.167 1.00 0.00 N ATOM 0 H ASN A 29 4.774 6.086 -3.136 1.00 0.00 H new ATOM 0 HA ASN A 29 6.258 8.296 -4.446 1.00 0.00 H new ATOM 0 HB2 ASN A 29 5.830 7.836 -1.481 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.976 8.962 -2.182 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.747 10.637 -1.099 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.776 9.427 -0.325 1.00 0.00 H new ATOM 382 N PRO A 30 8.475 6.920 -3.537 1.00 0.00 N ATOM 383 CA PRO A 30 9.575 5.928 -3.448 1.00 0.00 C ATOM 384 C PRO A 30 9.478 4.972 -2.243 1.00 0.00 C ATOM 385 O PRO A 30 9.777 3.779 -2.361 1.00 0.00 O ATOM 386 CB PRO A 30 10.819 6.800 -3.332 1.00 0.00 C ATOM 387 CG PRO A 30 10.458 8.033 -4.067 1.00 0.00 C ATOM 388 CD PRO A 30 9.012 8.283 -3.758 1.00 0.00 C ATOM 0 HA PRO A 30 9.562 5.259 -4.308 1.00 0.00 H new ATOM 0 HB2 PRO A 30 11.063 7.012 -2.291 1.00 0.00 H new ATOM 0 HB3 PRO A 30 11.690 6.314 -3.771 1.00 0.00 H new ATOM 0 HG2 PRO A 30 11.077 8.873 -3.750 1.00 0.00 H new ATOM 0 HG3 PRO A 30 10.613 7.909 -5.139 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.891 8.912 -2.876 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.505 8.787 -4.581 1.00 0.00 H new ATOM 396 N TYR A 31 9.063 5.480 -1.101 1.00 0.00 N ATOM 397 CA TYR A 31 8.974 4.648 0.084 1.00 0.00 C ATOM 398 C TYR A 31 7.521 4.334 0.417 1.00 0.00 C ATOM 399 O TYR A 31 7.213 3.323 1.053 1.00 0.00 O ATOM 400 CB TYR A 31 9.667 5.353 1.279 1.00 0.00 C ATOM 401 CG TYR A 31 11.135 5.649 1.025 1.00 0.00 C ATOM 402 CD1 TYR A 31 11.531 6.769 0.300 1.00 0.00 C ATOM 403 CD2 TYR A 31 12.116 4.793 1.478 1.00 0.00 C ATOM 404 CE1 TYR A 31 12.859 7.010 0.029 1.00 0.00 C ATOM 405 CE2 TYR A 31 13.445 5.031 1.222 1.00 0.00 C ATOM 406 CZ TYR A 31 13.813 6.138 0.493 1.00 0.00 C ATOM 407 OH TYR A 31 15.145 6.359 0.205 1.00 0.00 O ATOM 0 H TYR A 31 8.785 6.452 -0.967 1.00 0.00 H new ATOM 0 HA TYR A 31 9.485 3.706 -0.113 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.146 6.286 1.495 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.577 4.725 2.166 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.783 7.462 -0.056 1.00 0.00 H new ATOM 0 HD2 TYR A 31 11.835 3.918 2.045 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.148 7.878 -0.544 1.00 0.00 H new ATOM 0 HE2 TYR A 31 14.198 4.351 1.592 1.00 0.00 H new ATOM 0 HH TYR A 31 15.689 5.651 0.608 1.00 0.00 H new ATOM 417 N TYR A 32 6.631 5.183 -0.013 1.00 0.00 N ATOM 418 CA TYR A 32 5.238 4.984 0.262 1.00 0.00 C ATOM 419 C TYR A 32 4.544 4.227 -0.877 1.00 0.00 C ATOM 420 O TYR A 32 4.385 4.756 -1.976 1.00 0.00 O ATOM 421 CB TYR A 32 4.565 6.337 0.498 1.00 0.00 C ATOM 422 CG TYR A 32 3.208 6.258 1.143 1.00 0.00 C ATOM 423 CD1 TYR A 32 2.051 6.377 0.398 1.00 0.00 C ATOM 424 CD2 TYR A 32 3.090 6.063 2.506 1.00 0.00 C ATOM 425 CE1 TYR A 32 0.815 6.300 0.995 1.00 0.00 C ATOM 426 CE2 TYR A 32 1.858 5.987 3.111 1.00 0.00 C ATOM 427 CZ TYR A 32 0.724 6.107 2.350 1.00 0.00 C ATOM 428 OH TYR A 32 -0.514 6.011 2.943 1.00 0.00 O ATOM 0 H TYR A 32 6.846 6.020 -0.555 1.00 0.00 H new ATOM 0 HA TYR A 32 5.147 4.374 1.161 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.216 6.947 1.125 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.469 6.852 -0.458 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.118 6.533 -0.669 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.982 5.969 3.107 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.081 6.391 0.399 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.784 5.834 4.178 1.00 0.00 H new ATOM 0 HH TYR A 32 -1.209 6.027 2.253 1.00 0.00 H new ATOM 438 N SER A 33 4.099 3.042 -0.606 1.00 0.00 N ATOM 439 CA SER A 33 3.303 2.308 -1.553 1.00 0.00 C ATOM 440 C SER A 33 1.920 2.205 -0.953 1.00 0.00 C ATOM 441 O SER A 33 1.793 1.939 0.243 1.00 0.00 O ATOM 442 CB SER A 33 3.897 0.923 -1.818 1.00 0.00 C ATOM 443 OG SER A 33 5.260 1.025 -2.204 1.00 0.00 O ATOM 0 H SER A 33 4.273 2.552 0.272 1.00 0.00 H new ATOM 0 HA SER A 33 3.274 2.814 -2.518 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.813 0.309 -0.922 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.329 0.422 -2.602 1.00 0.00 H new ATOM 0 HG SER A 33 5.622 0.129 -2.367 1.00 0.00 H new ATOM 449 N GLN A 34 0.908 2.429 -1.735 1.00 0.00 N ATOM 450 CA GLN A 34 -0.429 2.497 -1.220 1.00 0.00 C ATOM 451 C GLN A 34 -1.391 1.660 -2.037 1.00 0.00 C ATOM 452 O GLN A 34 -1.227 1.515 -3.249 1.00 0.00 O ATOM 453 CB GLN A 34 -0.876 3.964 -1.156 1.00 0.00 C ATOM 454 CG GLN A 34 -2.285 4.175 -0.646 1.00 0.00 C ATOM 455 CD GLN A 34 -2.576 5.607 -0.286 1.00 0.00 C ATOM 456 OE1 GLN A 34 -2.361 6.020 0.849 1.00 0.00 O ATOM 457 NE2 GLN A 34 -3.090 6.354 -1.208 1.00 0.00 N ATOM 0 H GLN A 34 0.983 2.569 -2.743 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.436 2.079 -0.213 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.186 4.512 -0.514 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -0.796 4.398 -2.153 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -2.993 3.847 -1.407 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.445 3.547 0.230 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -3.254 5.974 -2.140 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.332 7.324 -1.003 1.00 0.00 H new ATOM 466 N CYS A 35 -2.355 1.072 -1.357 1.00 0.00 N ATOM 467 CA CYS A 35 -3.400 0.318 -1.993 1.00 0.00 C ATOM 468 C CYS A 35 -4.343 1.271 -2.694 1.00 0.00 C ATOM 469 O CYS A 35 -5.081 2.038 -2.036 1.00 0.00 O ATOM 470 CB CYS A 35 -4.171 -0.487 -0.965 1.00 0.00 C ATOM 471 SG CYS A 35 -3.122 -1.499 0.100 1.00 0.00 S ATOM 0 H CYS A 35 -2.430 1.108 -0.340 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.956 -0.367 -2.715 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.753 0.195 -0.345 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.881 -1.133 -1.481 1.00 0.00 H new ATOM 476 N LEU A 36 -4.280 1.259 -3.989 1.00 0.00 N ATOM 477 CA LEU A 36 -5.098 2.069 -4.836 1.00 0.00 C ATOM 478 C LEU A 36 -5.955 1.149 -5.662 1.00 0.00 C ATOM 479 O LEU A 36 -7.180 1.140 -5.488 1.00 0.00 O ATOM 480 CB LEU A 36 -4.231 2.950 -5.746 1.00 0.00 C ATOM 481 CG LEU A 36 -3.356 4.001 -5.045 1.00 0.00 C ATOM 482 CD1 LEU A 36 -2.483 4.729 -6.053 1.00 0.00 C ATOM 483 CD2 LEU A 36 -4.228 4.997 -4.286 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.387 0.353 -6.433 1.00 0.00 O ATOM 0 H LEU A 36 -3.633 0.662 -4.504 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.720 2.731 -4.234 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.581 2.300 -6.333 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -4.886 3.464 -6.449 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.708 3.489 -4.333 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.871 5.469 -5.537 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.836 4.012 -6.559 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.115 5.229 -6.787 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.594 5.735 -3.795 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.897 5.500 -4.984 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.817 4.468 -3.536 1.00 0.00 H new TER 496 LEU A 36 HETATM 497 C1 MAN A 101 10.369 -4.527 7.760 1.00 0.00 C HETATM 498 C2 MAN A 101 10.668 -5.816 8.573 1.00 0.00 C HETATM 499 C3 MAN A 101 11.704 -5.526 9.669 1.00 0.00 C HETATM 500 C4 MAN A 101 12.539 -4.332 9.256 1.00 0.00 C HETATM 501 C5 MAN A 101 11.641 -3.064 9.181 1.00 0.00 C HETATM 502 C6 MAN A 101 12.221 -1.966 8.290 1.00 0.00 C HETATM 503 O2 MAN A 101 11.198 -6.809 7.710 1.00 0.00 O HETATM 504 O3 MAN A 101 12.574 -6.645 9.787 1.00 0.00 O HETATM 505 O4 MAN A 101 13.595 -4.169 10.182 1.00 0.00 O HETATM 506 O5 MAN A 101 10.342 -3.411 8.631 1.00 0.00 O HETATM 507 O6 MAN A 101 13.445 -1.460 8.814 1.00 0.00 O HETATM 0 HO6 MAN A 101 13.791 -0.761 8.221 1.00 0.00 H new HETATM 0 HO4 MAN A 101 13.945 -3.256 10.121 1.00 0.00 H new HETATM 0 HO3 MAN A 101 13.448 -6.347 10.116 1.00 0.00 H new HETATM 0 HO2 MAN A 101 11.866 -7.339 8.193 1.00 0.00 H new HETATM 0 H62 MAN A 101 12.389 -2.360 7.288 1.00 0.00 H new HETATM 0 H61 MAN A 101 11.501 -1.153 8.197 1.00 0.00 H new HETATM 0 H5 MAN A 101 11.571 -2.689 10.202 1.00 0.00 H new HETATM 0 H4 MAN A 101 12.968 -4.492 8.267 1.00 0.00 H new HETATM 0 H3 MAN A 101 11.194 -5.331 10.612 1.00 0.00 H new HETATM 0 H2 MAN A 101 9.739 -6.162 9.027 1.00 0.00 H new