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 Single : A 1 THR N :NH3+ -124:sc= 0.175 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0271 USER MOD Single : A 4 HIS :FLIP no HE2:sc= -0.304 F(o=-1.2,f=-0.3) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.259 K(o=0.26,f=-1.3) USER MOD Single : A 13 TYR OH : rot 127:sc= 0.492 USER MOD Single : A 14 SER OG : rot 180:sc= 0.025 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -6:sc= 0.26 USER MOD Single : A 24 THR OG1 : rot 27:sc= 1.17 USER MOD Single : A 26 GLN : amide:sc= -1.58! K(o=-1.6!,f=-2.6) USER MOD Single : A 29 ASN : amide:sc=-0.00322 X(o=-0.0032,f=-0.0032) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 153:sc= 1 USER MOD Single : A 34 GLN : amide:sc= 0.29 K(o=0.29,f=-2.8!) USER MOD Single : A 101 MAN O2 : rot 156:sc= 0.133 USER MOD Single : A 101 MAN O3 : rot 144:sc= 0.198 USER MOD Single : A 101 MAN O4 : rot -142:sc= 0.728 USER MOD Single : A 101 MAN O6 : rot 180:sc= 0.651 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -2.397 -11.455 -2.504 1.00 0.00 N ATOM 2 CA THR A 1 -3.184 -10.251 -2.385 1.00 0.00 C ATOM 3 C THR A 1 -2.476 -9.256 -1.480 1.00 0.00 C ATOM 4 O THR A 1 -1.434 -9.573 -0.890 1.00 0.00 O ATOM 5 CB THR A 1 -4.607 -10.572 -1.832 1.00 0.00 C ATOM 6 OG1 THR A 1 -4.522 -11.459 -0.701 1.00 0.00 O ATOM 7 CG2 THR A 1 -5.493 -11.191 -2.901 1.00 0.00 C ATOM 0 H1 THR A 1 -2.205 -11.646 -3.508 1.00 0.00 H new ATOM 0 H2 THR A 1 -1.497 -11.333 -1.997 1.00 0.00 H new ATOM 0 H3 THR A 1 -2.921 -12.254 -2.093 1.00 0.00 H new ATOM 0 HA THR A 1 -3.297 -9.811 -3.376 1.00 0.00 H new ATOM 0 HB THR A 1 -5.055 -9.629 -1.518 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.423 -11.649 -0.366 1.00 0.00 H new ATOM 0 HG21 THR A 1 -6.477 -11.402 -2.481 1.00 0.00 H new ATOM 0 HG22 THR A 1 -5.596 -10.497 -3.735 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.043 -12.119 -3.254 1.00 0.00 H new ATOM 17 N ALA A 2 -3.004 -8.061 -1.404 1.00 0.00 N ATOM 18 CA ALA A 2 -2.474 -7.053 -0.549 1.00 0.00 C ATOM 19 C ALA A 2 -3.010 -7.292 0.839 1.00 0.00 C ATOM 20 O ALA A 2 -4.214 -7.188 1.088 1.00 0.00 O ATOM 21 CB ALA A 2 -2.836 -5.669 -1.057 1.00 0.00 C ATOM 0 H ALA A 2 -3.820 -7.767 -1.941 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.385 -7.104 -0.533 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.420 -4.916 -0.388 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.427 -5.530 -2.058 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.921 -5.566 -1.090 1.00 0.00 H new ATOM 27 N SER A 3 -2.135 -7.674 1.696 1.00 0.00 N ATOM 28 CA SER A 3 -2.452 -8.016 3.047 1.00 0.00 C ATOM 29 C SER A 3 -2.652 -6.787 3.916 1.00 0.00 C ATOM 30 O SER A 3 -2.266 -5.661 3.545 1.00 0.00 O ATOM 31 CB SER A 3 -1.331 -8.892 3.584 1.00 0.00 C ATOM 32 OG SER A 3 -0.033 -8.340 3.208 1.00 0.00 O ATOM 0 H SER A 3 -1.143 -7.762 1.475 1.00 0.00 H new ATOM 0 HA SER A 3 -3.398 -8.557 3.070 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.403 -8.962 4.669 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.431 -9.904 3.191 1.00 0.00 H new ATOM 37 N HIS A 4 -3.256 -6.995 5.064 1.00 0.00 N ATOM 38 CA HIS A 4 -3.493 -5.947 6.018 1.00 0.00 C ATOM 39 C HIS A 4 -2.135 -5.473 6.509 1.00 0.00 C ATOM 40 O HIS A 4 -1.315 -6.294 6.947 1.00 0.00 O ATOM 41 CB HIS A 4 -4.329 -6.494 7.186 1.00 0.00 C ATOM 42 CG HIS A 4 -5.007 -5.454 8.052 1.00 0.00 C ATOM 43 ND1 HIS A 4 -4.977 -4.101 8.027 1.00 0.00 N flip ATOM 44 CD2 HIS A 4 -5.866 -5.785 9.064 1.00 0.00 C flip ATOM 45 CE1 HIS A 4 -5.815 -3.660 9.015 1.00 0.00 C flip ATOM 46 NE2 HIS A 4 -6.339 -4.696 9.626 1.00 0.00 N flip ATOM 0 H HIS A 4 -3.599 -7.909 5.361 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.043 -5.120 5.570 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -5.093 -7.158 6.782 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.682 -7.101 7.819 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -4.432 -3.519 7.391 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.118 -6.793 9.358 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.013 -2.625 9.253 1.00 0.00 H new ATOM 55 N TYR A 5 -1.889 -4.179 6.346 1.00 0.00 N ATOM 56 CA TYR A 5 -0.628 -3.511 6.704 1.00 0.00 C ATOM 57 C TYR A 5 0.416 -3.668 5.616 1.00 0.00 C ATOM 58 O TYR A 5 1.550 -3.231 5.762 1.00 0.00 O ATOM 59 CB TYR A 5 -0.070 -3.890 8.099 1.00 0.00 C ATOM 60 CG TYR A 5 -0.900 -3.385 9.255 1.00 0.00 C ATOM 61 CD1 TYR A 5 -1.879 -4.176 9.839 1.00 0.00 C ATOM 62 CD2 TYR A 5 -0.702 -2.109 9.762 1.00 0.00 C ATOM 63 CE1 TYR A 5 -2.634 -3.707 10.892 1.00 0.00 C ATOM 64 CE2 TYR A 5 -1.452 -1.637 10.816 1.00 0.00 C ATOM 65 CZ TYR A 5 -2.415 -2.438 11.375 1.00 0.00 C ATOM 66 OH TYR A 5 -3.167 -1.968 12.422 1.00 0.00 O ATOM 0 H TYR A 5 -2.578 -3.539 5.950 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.881 -2.454 6.784 1.00 0.00 H new ATOM 0 HB2 TYR A 5 0.004 -4.975 8.166 1.00 0.00 H new ATOM 0 HB3 TYR A 5 0.942 -3.495 8.193 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.052 -5.174 9.463 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.054 -1.475 9.322 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.394 -4.333 11.336 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.283 -0.642 11.200 1.00 0.00 H new ATOM 0 HH TYR A 5 -2.886 -1.055 12.643 1.00 0.00 H new ATOM 76 N GLY A 6 0.011 -4.250 4.516 1.00 0.00 N ATOM 77 CA GLY A 6 0.879 -4.379 3.384 1.00 0.00 C ATOM 78 C GLY A 6 0.587 -3.292 2.388 1.00 0.00 C ATOM 79 O GLY A 6 -0.495 -2.692 2.433 1.00 0.00 O ATOM 0 H GLY A 6 -0.921 -4.643 4.385 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.919 -4.321 3.704 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.743 -5.356 2.920 1.00 0.00 H new ATOM 83 N GLN A 7 1.527 -3.017 1.509 1.00 0.00 N ATOM 84 CA GLN A 7 1.346 -1.999 0.493 1.00 0.00 C ATOM 85 C GLN A 7 0.332 -2.510 -0.529 1.00 0.00 C ATOM 86 O GLN A 7 0.360 -3.680 -0.887 1.00 0.00 O ATOM 87 CB GLN A 7 2.694 -1.652 -0.160 1.00 0.00 C ATOM 88 CG GLN A 7 2.663 -0.505 -1.171 1.00 0.00 C ATOM 89 CD GLN A 7 4.029 -0.267 -1.779 1.00 0.00 C ATOM 90 OE1 GLN A 7 4.819 -1.187 -1.894 1.00 0.00 O ATOM 91 NE2 GLN A 7 4.316 0.939 -2.191 1.00 0.00 N ATOM 0 H GLN A 7 2.431 -3.488 1.477 1.00 0.00 H new ATOM 0 HA GLN A 7 0.963 -1.080 0.938 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.404 -1.399 0.627 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.075 -2.543 -0.660 1.00 0.00 H new ATOM 0 HG2 GLN A 7 1.947 -0.733 -1.960 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.318 0.405 -0.680 1.00 0.00 H new ATOM 0 HE21 GLN A 7 3.635 1.691 -2.082 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.221 1.129 -2.622 1.00 0.00 H new ATOM 100 N CYS A 8 -0.572 -1.660 -0.957 1.00 0.00 N ATOM 101 CA CYS A 8 -1.657 -2.103 -1.827 1.00 0.00 C ATOM 102 C CYS A 8 -1.799 -1.308 -3.122 1.00 0.00 C ATOM 103 O CYS A 8 -2.651 -1.632 -3.949 1.00 0.00 O ATOM 104 CB CYS A 8 -2.948 -1.991 -1.064 1.00 0.00 C ATOM 105 SG CYS A 8 -3.233 -0.300 -0.434 1.00 0.00 S ATOM 0 H CYS A 8 -0.586 -0.667 -0.725 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.420 -3.127 -2.117 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.776 -2.280 -1.711 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.936 -2.691 -0.229 1.00 0.00 H new ATOM 110 N GLY A 9 -1.020 -0.270 -3.319 1.00 0.00 N ATOM 111 CA GLY A 9 -1.209 0.478 -4.541 1.00 0.00 C ATOM 112 C GLY A 9 -0.644 1.853 -4.504 1.00 0.00 C ATOM 113 O GLY A 9 -1.387 2.829 -4.440 1.00 0.00 O ATOM 0 H GLY A 9 -0.289 0.063 -2.690 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.751 -0.070 -5.364 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.276 0.541 -4.755 1.00 0.00 H new ATOM 117 N GLY A 10 0.647 1.942 -4.512 1.00 0.00 N ATOM 118 CA GLY A 10 1.298 3.225 -4.557 1.00 0.00 C ATOM 119 C GLY A 10 1.858 3.457 -5.931 1.00 0.00 C ATOM 120 O GLY A 10 1.903 2.513 -6.727 1.00 0.00 O ATOM 0 H GLY A 10 1.279 1.142 -4.488 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.589 4.013 -4.304 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.096 3.265 -3.816 1.00 0.00 H new ATOM 124 N ILE A 11 2.263 4.672 -6.230 1.00 0.00 N ATOM 125 CA ILE A 11 2.851 4.988 -7.532 1.00 0.00 C ATOM 126 C ILE A 11 4.164 4.217 -7.724 1.00 0.00 C ATOM 127 O ILE A 11 5.104 4.357 -6.927 1.00 0.00 O ATOM 128 CB ILE A 11 3.120 6.514 -7.698 1.00 0.00 C ATOM 129 CG1 ILE A 11 1.818 7.318 -7.559 1.00 0.00 C ATOM 130 CG2 ILE A 11 3.775 6.798 -9.054 1.00 0.00 C ATOM 131 CD1 ILE A 11 2.019 8.824 -7.612 1.00 0.00 C ATOM 0 H ILE A 11 2.199 5.466 -5.593 1.00 0.00 H new ATOM 0 HA ILE A 11 2.129 4.687 -8.291 1.00 0.00 H new ATOM 0 HB ILE A 11 3.802 6.825 -6.907 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.133 7.024 -8.355 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.340 7.057 -6.615 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.956 7.868 -9.154 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.722 6.262 -9.120 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.114 6.466 -9.854 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.056 9.324 -7.507 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.678 9.132 -6.800 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.468 9.098 -8.567 1.00 0.00 H new ATOM 143 N GLY A 12 4.206 3.390 -8.747 1.00 0.00 N ATOM 144 CA GLY A 12 5.398 2.620 -9.029 1.00 0.00 C ATOM 145 C GLY A 12 5.396 1.283 -8.314 1.00 0.00 C ATOM 146 O GLY A 12 6.435 0.635 -8.173 1.00 0.00 O ATOM 0 H GLY A 12 3.433 3.234 -9.394 1.00 0.00 H new ATOM 0 HA2 GLY A 12 5.477 2.456 -10.104 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.277 3.190 -8.728 1.00 0.00 H new ATOM 150 N TYR A 13 4.251 0.894 -7.815 1.00 0.00 N ATOM 151 CA TYR A 13 4.096 -0.378 -7.155 1.00 0.00 C ATOM 152 C TYR A 13 3.438 -1.382 -8.097 1.00 0.00 C ATOM 153 O TYR A 13 2.279 -1.233 -8.474 1.00 0.00 O ATOM 154 CB TYR A 13 3.317 -0.205 -5.847 1.00 0.00 C ATOM 155 CG TYR A 13 2.972 -1.482 -5.117 1.00 0.00 C ATOM 156 CD1 TYR A 13 3.953 -2.362 -4.692 1.00 0.00 C ATOM 157 CD2 TYR A 13 1.660 -1.783 -4.822 1.00 0.00 C ATOM 158 CE1 TYR A 13 3.627 -3.506 -3.995 1.00 0.00 C ATOM 159 CE2 TYR A 13 1.327 -2.920 -4.134 1.00 0.00 C ATOM 160 CZ TYR A 13 2.311 -3.777 -3.722 1.00 0.00 C ATOM 161 OH TYR A 13 1.976 -4.899 -3.018 1.00 0.00 O ATOM 0 H TYR A 13 3.398 1.451 -7.855 1.00 0.00 H new ATOM 0 HA TYR A 13 5.077 -0.776 -6.894 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.901 0.428 -5.179 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.392 0.329 -6.064 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.989 -2.149 -4.910 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.878 -1.109 -5.140 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.402 -4.183 -3.667 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.292 -3.139 -3.918 1.00 0.00 H new ATOM 0 HH TYR A 13 1.407 -4.652 -2.260 1.00 0.00 H new ATOM 171 N SER A 14 4.190 -2.385 -8.469 1.00 0.00 N ATOM 172 CA SER A 14 3.764 -3.391 -9.416 1.00 0.00 C ATOM 173 C SER A 14 3.326 -4.694 -8.722 1.00 0.00 C ATOM 174 O SER A 14 3.074 -5.720 -9.384 1.00 0.00 O ATOM 175 CB SER A 14 4.927 -3.651 -10.370 1.00 0.00 C ATOM 176 OG SER A 14 6.144 -3.852 -9.633 1.00 0.00 O ATOM 0 H SER A 14 5.136 -2.531 -8.117 1.00 0.00 H new ATOM 0 HA SER A 14 2.891 -3.029 -9.959 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.715 -4.528 -10.981 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.042 -2.808 -11.052 1.00 0.00 H new ATOM 0 HG SER A 14 6.881 -4.019 -10.257 1.00 0.00 H new ATOM 182 N GLY A 15 3.233 -4.656 -7.409 1.00 0.00 N ATOM 183 CA GLY A 15 2.845 -5.831 -6.659 1.00 0.00 C ATOM 184 C GLY A 15 1.340 -5.988 -6.562 1.00 0.00 C ATOM 185 O GLY A 15 0.591 -5.345 -7.315 1.00 0.00 O ATOM 0 H GLY A 15 3.420 -3.829 -6.842 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.270 -6.716 -7.132 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.266 -5.773 -5.655 1.00 0.00 H new ATOM 189 N PRO A 16 0.879 -6.859 -5.665 1.00 0.00 N ATOM 190 CA PRO A 16 -0.547 -7.081 -5.398 1.00 0.00 C ATOM 191 C PRO A 16 -1.266 -5.792 -4.983 1.00 0.00 C ATOM 192 O PRO A 16 -0.908 -5.165 -3.980 1.00 0.00 O ATOM 193 CB PRO A 16 -0.529 -8.079 -4.225 1.00 0.00 C ATOM 194 CG PRO A 16 0.851 -7.968 -3.671 1.00 0.00 C ATOM 195 CD PRO A 16 1.714 -7.752 -4.844 1.00 0.00 C ATOM 0 HA PRO A 16 -1.080 -7.438 -6.279 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.280 -7.827 -3.476 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.742 -9.093 -4.562 1.00 0.00 H new ATOM 0 HG2 PRO A 16 0.928 -7.140 -2.966 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.135 -8.873 -3.133 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.664 -7.291 -4.574 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.946 -8.684 -5.359 1.00 0.00 H new ATOM 203 N THR A 17 -2.238 -5.390 -5.770 1.00 0.00 N ATOM 204 CA THR A 17 -3.004 -4.192 -5.501 1.00 0.00 C ATOM 205 C THR A 17 -4.412 -4.536 -5.013 1.00 0.00 C ATOM 206 O THR A 17 -5.202 -3.661 -4.621 1.00 0.00 O ATOM 207 CB THR A 17 -3.073 -3.303 -6.769 1.00 0.00 C ATOM 208 OG1 THR A 17 -3.468 -4.102 -7.912 1.00 0.00 O ATOM 209 CG2 THR A 17 -1.726 -2.645 -7.052 1.00 0.00 C ATOM 0 H THR A 17 -2.521 -5.884 -6.616 1.00 0.00 H new ATOM 0 HA THR A 17 -2.500 -3.638 -4.709 1.00 0.00 H new ATOM 0 HB THR A 17 -3.812 -2.521 -6.593 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.511 -3.534 -8.709 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.804 -2.027 -7.947 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.440 -2.022 -6.205 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.970 -3.415 -7.207 1.00 0.00 H new ATOM 217 N VAL A 18 -4.715 -5.807 -5.030 1.00 0.00 N ATOM 218 CA VAL A 18 -6.005 -6.292 -4.632 1.00 0.00 C ATOM 219 C VAL A 18 -5.938 -6.777 -3.194 1.00 0.00 C ATOM 220 O VAL A 18 -5.193 -7.700 -2.891 1.00 0.00 O ATOM 221 CB VAL A 18 -6.453 -7.445 -5.561 1.00 0.00 C ATOM 222 CG1 VAL A 18 -7.798 -7.986 -5.154 1.00 0.00 C ATOM 223 CG2 VAL A 18 -6.483 -6.978 -7.003 1.00 0.00 C ATOM 0 H VAL A 18 -4.067 -6.538 -5.323 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.732 -5.484 -4.708 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.727 -8.253 -5.467 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.084 -8.795 -5.827 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.744 -8.365 -4.133 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.541 -7.190 -5.207 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.800 -7.800 -7.645 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.184 -6.149 -7.102 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.487 -6.649 -7.300 1.00 0.00 H new ATOM 233 N CYS A 19 -6.687 -6.151 -2.323 1.00 0.00 N ATOM 234 CA CYS A 19 -6.698 -6.517 -0.907 1.00 0.00 C ATOM 235 C CYS A 19 -7.539 -7.772 -0.632 1.00 0.00 C ATOM 236 O CYS A 19 -8.144 -8.363 -1.558 1.00 0.00 O ATOM 237 CB CYS A 19 -7.194 -5.355 -0.051 1.00 0.00 C ATOM 238 SG CYS A 19 -6.046 -3.962 0.086 1.00 0.00 S ATOM 0 H CYS A 19 -7.307 -5.377 -2.561 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.668 -6.748 -0.635 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.134 -4.992 -0.467 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.411 -5.727 0.950 1.00 0.00 H new ATOM 243 N ALA A 20 -7.577 -8.166 0.623 1.00 0.00 N ATOM 244 CA ALA A 20 -8.323 -9.318 1.067 1.00 0.00 C ATOM 245 C ALA A 20 -9.682 -8.871 1.618 1.00 0.00 C ATOM 246 O ALA A 20 -9.997 -7.660 1.625 1.00 0.00 O ATOM 247 CB ALA A 20 -7.529 -10.048 2.142 1.00 0.00 C ATOM 0 H ALA A 20 -7.081 -7.685 1.374 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.491 -9.994 0.229 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.090 -10.919 2.480 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.572 -10.369 1.732 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.356 -9.378 2.985 1.00 0.00 H new ATOM 253 N SER A 21 -10.471 -9.813 2.079 1.00 0.00 N ATOM 254 CA SER A 21 -11.768 -9.515 2.635 1.00 0.00 C ATOM 255 C SER A 21 -11.598 -8.845 4.010 1.00 0.00 C ATOM 256 O SER A 21 -10.935 -9.399 4.909 1.00 0.00 O ATOM 257 CB SER A 21 -12.570 -10.812 2.762 1.00 0.00 C ATOM 258 OG SER A 21 -12.539 -11.545 1.538 1.00 0.00 O ATOM 0 H SER A 21 -10.232 -10.805 2.079 1.00 0.00 H new ATOM 0 HA SER A 21 -12.306 -8.829 1.980 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.160 -11.422 3.567 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.602 -10.583 3.029 1.00 0.00 H new ATOM 0 HG SER A 21 -13.055 -12.372 1.639 1.00 0.00 H new ATOM 264 N GLY A 22 -12.135 -7.651 4.150 1.00 0.00 N ATOM 265 CA GLY A 22 -12.043 -6.943 5.398 1.00 0.00 C ATOM 266 C GLY A 22 -10.852 -6.016 5.436 1.00 0.00 C ATOM 267 O GLY A 22 -10.406 -5.616 6.511 1.00 0.00 O ATOM 0 H GLY A 22 -12.638 -7.156 3.413 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.955 -6.368 5.557 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.971 -7.659 6.217 1.00 0.00 H new ATOM 271 N THR A 23 -10.331 -5.683 4.275 1.00 0.00 N ATOM 272 CA THR A 23 -9.192 -4.795 4.164 1.00 0.00 C ATOM 273 C THR A 23 -9.381 -3.860 2.984 1.00 0.00 C ATOM 274 O THR A 23 -9.917 -4.275 1.942 1.00 0.00 O ATOM 275 CB THR A 23 -7.842 -5.563 4.032 1.00 0.00 C ATOM 276 OG1 THR A 23 -7.919 -6.570 3.012 1.00 0.00 O ATOM 277 CG2 THR A 23 -7.423 -6.203 5.340 1.00 0.00 C ATOM 0 H THR A 23 -10.685 -6.020 3.380 1.00 0.00 H new ATOM 0 HA THR A 23 -9.139 -4.219 5.088 1.00 0.00 H new ATOM 0 HB THR A 23 -7.090 -4.825 3.754 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.840 -6.633 2.683 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.477 -6.727 5.202 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.302 -5.431 6.100 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.187 -6.911 5.660 1.00 0.00 H new ATOM 285 N THR A 24 -8.960 -2.631 3.135 1.00 0.00 N ATOM 286 CA THR A 24 -9.129 -1.631 2.105 1.00 0.00 C ATOM 287 C THR A 24 -7.832 -0.879 1.840 1.00 0.00 C ATOM 288 O THR A 24 -7.097 -0.567 2.762 1.00 0.00 O ATOM 289 CB THR A 24 -10.274 -0.647 2.454 1.00 0.00 C ATOM 290 OG1 THR A 24 -10.199 -0.211 3.839 1.00 0.00 O ATOM 291 CG2 THR A 24 -11.638 -1.266 2.189 1.00 0.00 C ATOM 0 H THR A 24 -8.490 -2.292 3.974 1.00 0.00 H new ATOM 0 HA THR A 24 -9.405 -2.155 1.190 1.00 0.00 H new ATOM 0 HB THR A 24 -10.150 0.221 1.807 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.270 -0.262 4.148 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.419 -0.549 2.444 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.719 -1.530 1.135 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.755 -2.162 2.798 1.00 0.00 H new ATOM 299 N CYS A 25 -7.555 -0.606 0.597 1.00 0.00 N ATOM 300 CA CYS A 25 -6.333 0.066 0.221 1.00 0.00 C ATOM 301 C CYS A 25 -6.395 1.532 0.607 1.00 0.00 C ATOM 302 O CYS A 25 -7.212 2.291 0.079 1.00 0.00 O ATOM 303 CB CYS A 25 -6.097 -0.060 -1.280 1.00 0.00 C ATOM 304 SG CYS A 25 -4.463 0.533 -1.812 1.00 0.00 S ATOM 0 H CYS A 25 -8.165 -0.840 -0.186 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.506 -0.406 0.751 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.207 -1.105 -1.570 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.868 0.501 -1.809 1.00 0.00 H new ATOM 309 N GLN A 26 -5.561 1.930 1.528 1.00 0.00 N ATOM 310 CA GLN A 26 -5.528 3.289 1.963 1.00 0.00 C ATOM 311 C GLN A 26 -4.239 3.947 1.521 1.00 0.00 C ATOM 312 O GLN A 26 -3.150 3.472 1.832 1.00 0.00 O ATOM 313 CB GLN A 26 -5.668 3.381 3.471 1.00 0.00 C ATOM 314 CG GLN A 26 -6.989 2.866 4.017 1.00 0.00 C ATOM 315 CD GLN A 26 -7.192 3.235 5.471 1.00 0.00 C ATOM 316 OE1 GLN A 26 -6.721 4.285 5.935 1.00 0.00 O ATOM 317 NE2 GLN A 26 -7.850 2.385 6.208 1.00 0.00 N ATOM 0 H GLN A 26 -4.889 1.320 1.994 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.370 3.811 1.509 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.856 2.820 3.933 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.547 4.422 3.771 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.808 3.272 3.424 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.026 1.782 3.911 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.223 1.532 5.792 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.992 2.573 7.200 1.00 0.00 H new ATOM 326 N VAL A 27 -4.353 5.021 0.798 1.00 0.00 N ATOM 327 CA VAL A 27 -3.193 5.733 0.319 1.00 0.00 C ATOM 328 C VAL A 27 -2.663 6.633 1.432 1.00 0.00 C ATOM 329 O VAL A 27 -3.309 7.623 1.820 1.00 0.00 O ATOM 330 CB VAL A 27 -3.516 6.560 -0.963 1.00 0.00 C ATOM 331 CG1 VAL A 27 -2.311 7.364 -1.429 1.00 0.00 C ATOM 332 CG2 VAL A 27 -3.988 5.639 -2.085 1.00 0.00 C ATOM 0 H VAL A 27 -5.245 5.431 0.522 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.426 5.009 0.043 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.313 7.259 -0.710 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.574 7.927 -2.324 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.008 8.054 -0.642 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.487 6.687 -1.655 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.210 6.231 -2.973 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.205 4.917 -2.316 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.887 5.110 -1.768 1.00 0.00 H new ATOM 342 N LEU A 28 -1.526 6.261 1.981 1.00 0.00 N ATOM 343 CA LEU A 28 -0.920 7.011 3.067 1.00 0.00 C ATOM 344 C LEU A 28 -0.072 8.114 2.478 1.00 0.00 C ATOM 345 O LEU A 28 -0.068 9.253 2.948 1.00 0.00 O ATOM 346 CB LEU A 28 -0.015 6.106 3.922 1.00 0.00 C ATOM 347 CG LEU A 28 -0.624 4.821 4.494 1.00 0.00 C ATOM 348 CD1 LEU A 28 0.379 4.128 5.386 1.00 0.00 C ATOM 349 CD2 LEU A 28 -1.888 5.099 5.271 1.00 0.00 C ATOM 0 H LEU A 28 -0.997 5.438 1.692 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.712 7.416 3.697 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.847 5.827 3.317 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.360 6.699 4.756 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.881 4.175 3.655 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.061 3.216 5.789 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.268 3.877 4.808 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.655 4.790 6.206 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.289 4.163 5.660 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.665 5.771 6.100 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.624 5.564 4.615 1.00 0.00 H new ATOM 361 N ASN A 29 0.641 7.753 1.452 1.00 0.00 N ATOM 362 CA ASN A 29 1.533 8.622 0.737 1.00 0.00 C ATOM 363 C ASN A 29 1.362 8.257 -0.716 1.00 0.00 C ATOM 364 O ASN A 29 0.811 7.206 -0.983 1.00 0.00 O ATOM 365 CB ASN A 29 2.998 8.394 1.191 1.00 0.00 C ATOM 366 CG ASN A 29 3.237 8.729 2.650 1.00 0.00 C ATOM 367 OD1 ASN A 29 3.516 9.871 2.991 1.00 0.00 O ATOM 368 ND2 ASN A 29 3.161 7.739 3.510 1.00 0.00 N ATOM 0 H ASN A 29 0.617 6.806 1.074 1.00 0.00 H new ATOM 0 HA ASN A 29 1.311 9.673 0.920 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.266 7.352 1.017 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.660 9.001 0.574 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.337 7.909 4.500 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.926 6.800 3.188 1.00 0.00 H new ATOM 375 N PRO A 30 1.827 9.061 -1.691 1.00 0.00 N ATOM 376 CA PRO A 30 1.573 8.758 -3.093 1.00 0.00 C ATOM 377 C PRO A 30 2.237 7.464 -3.550 1.00 0.00 C ATOM 378 O PRO A 30 1.724 6.760 -4.416 1.00 0.00 O ATOM 379 CB PRO A 30 2.129 9.940 -3.875 1.00 0.00 C ATOM 380 CG PRO A 30 2.710 10.897 -2.884 1.00 0.00 C ATOM 381 CD PRO A 30 2.619 10.289 -1.513 1.00 0.00 C ATOM 0 HA PRO A 30 0.506 8.610 -3.256 1.00 0.00 H new ATOM 0 HB2 PRO A 30 2.890 9.609 -4.581 1.00 0.00 H new ATOM 0 HB3 PRO A 30 1.342 10.420 -4.457 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.749 11.113 -3.133 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.171 11.844 -2.913 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.609 10.066 -1.114 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.138 10.970 -0.811 1.00 0.00 H new ATOM 389 N TYR A 31 3.363 7.136 -2.968 1.00 0.00 N ATOM 390 CA TYR A 31 4.037 5.943 -3.381 1.00 0.00 C ATOM 391 C TYR A 31 3.759 4.811 -2.398 1.00 0.00 C ATOM 392 O TYR A 31 3.771 3.635 -2.767 1.00 0.00 O ATOM 393 CB TYR A 31 5.548 6.211 -3.489 1.00 0.00 C ATOM 394 CG TYR A 31 5.887 7.367 -4.418 1.00 0.00 C ATOM 395 CD1 TYR A 31 5.946 8.674 -3.942 1.00 0.00 C ATOM 396 CD2 TYR A 31 6.122 7.155 -5.765 1.00 0.00 C ATOM 397 CE1 TYR A 31 6.224 9.728 -4.781 1.00 0.00 C ATOM 398 CE2 TYR A 31 6.408 8.204 -6.613 1.00 0.00 C ATOM 399 CZ TYR A 31 6.456 9.490 -6.117 1.00 0.00 C ATOM 400 OH TYR A 31 6.729 10.550 -6.964 1.00 0.00 O ATOM 0 H TYR A 31 3.819 7.666 -2.226 1.00 0.00 H new ATOM 0 HA TYR A 31 3.664 5.642 -4.360 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.945 6.423 -2.496 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.046 5.309 -3.845 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.770 8.864 -2.894 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.081 6.150 -6.159 1.00 0.00 H new ATOM 0 HE1 TYR A 31 6.260 10.736 -4.394 1.00 0.00 H new ATOM 0 HE2 TYR A 31 6.594 8.019 -7.661 1.00 0.00 H new ATOM 0 HH TYR A 31 6.870 10.214 -7.874 1.00 0.00 H new ATOM 410 N TYR A 32 3.479 5.151 -1.161 1.00 0.00 N ATOM 411 CA TYR A 32 3.145 4.145 -0.193 1.00 0.00 C ATOM 412 C TYR A 32 1.645 4.135 0.130 1.00 0.00 C ATOM 413 O TYR A 32 1.124 5.063 0.758 1.00 0.00 O ATOM 414 CB TYR A 32 3.988 4.291 1.073 1.00 0.00 C ATOM 415 CG TYR A 32 3.903 3.092 1.983 1.00 0.00 C ATOM 416 CD1 TYR A 32 3.013 3.054 3.042 1.00 0.00 C ATOM 417 CD2 TYR A 32 4.714 1.990 1.766 1.00 0.00 C ATOM 418 CE1 TYR A 32 2.933 1.951 3.868 1.00 0.00 C ATOM 419 CE2 TYR A 32 4.646 0.884 2.578 1.00 0.00 C ATOM 420 CZ TYR A 32 3.757 0.863 3.628 1.00 0.00 C ATOM 421 OH TYR A 32 3.703 -0.243 4.444 1.00 0.00 O ATOM 0 H TYR A 32 3.477 6.108 -0.808 1.00 0.00 H new ATOM 0 HA TYR A 32 3.381 3.179 -0.639 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.029 4.453 0.792 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.663 5.177 1.618 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.370 3.902 3.225 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.413 2.001 0.943 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.236 1.936 4.693 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.287 0.035 2.393 1.00 0.00 H new ATOM 0 HH TYR A 32 4.347 -0.912 4.131 1.00 0.00 H new ATOM 431 N SER A 33 0.986 3.084 -0.224 1.00 0.00 N ATOM 432 CA SER A 33 -0.401 2.914 0.102 1.00 0.00 C ATOM 433 C SER A 33 -0.489 1.625 0.866 1.00 0.00 C ATOM 434 O SER A 33 0.125 0.652 0.454 1.00 0.00 O ATOM 435 CB SER A 33 -1.228 2.859 -1.177 1.00 0.00 C ATOM 436 OG SER A 33 -0.954 3.993 -1.979 1.00 0.00 O ATOM 0 H SER A 33 1.391 2.310 -0.751 1.00 0.00 H new ATOM 0 HA SER A 33 -0.790 3.741 0.696 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.998 1.948 -1.730 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.290 2.824 -0.932 1.00 0.00 H new ATOM 0 HG SER A 33 -1.107 3.772 -2.921 1.00 0.00 H new ATOM 442 N GLN A 34 -1.207 1.607 1.945 1.00 0.00 N ATOM 443 CA GLN A 34 -1.223 0.463 2.817 1.00 0.00 C ATOM 444 C GLN A 34 -2.640 -0.047 2.967 1.00 0.00 C ATOM 445 O GLN A 34 -3.579 0.735 3.074 1.00 0.00 O ATOM 446 CB GLN A 34 -0.645 0.862 4.168 1.00 0.00 C ATOM 447 CG GLN A 34 -0.319 -0.297 5.075 1.00 0.00 C ATOM 448 CD GLN A 34 0.281 0.142 6.392 1.00 0.00 C ATOM 449 OE1 GLN A 34 -0.036 1.205 6.916 1.00 0.00 O ATOM 450 NE2 GLN A 34 1.177 -0.645 6.911 1.00 0.00 N ATOM 0 H GLN A 34 -1.799 2.380 2.250 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.616 -0.338 2.394 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.262 1.444 4.003 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.356 1.515 4.675 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.227 -0.869 5.267 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.377 -0.965 4.568 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.416 -1.522 6.448 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.641 -0.385 7.781 1.00 0.00 H new ATOM 459 N CYS A 35 -2.803 -1.338 2.944 1.00 0.00 N ATOM 460 CA CYS A 35 -4.107 -1.912 3.047 1.00 0.00 C ATOM 461 C CYS A 35 -4.524 -2.006 4.492 1.00 0.00 C ATOM 462 O CYS A 35 -3.914 -2.732 5.297 1.00 0.00 O ATOM 463 CB CYS A 35 -4.181 -3.280 2.397 1.00 0.00 C ATOM 464 SG CYS A 35 -5.875 -3.817 2.100 1.00 0.00 S ATOM 0 H CYS A 35 -2.044 -2.013 2.854 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.793 -1.255 2.512 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.640 -3.258 1.451 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.680 -4.008 3.034 1.00 0.00 H new ATOM 469 N LEU A 36 -5.524 -1.270 4.819 1.00 0.00 N ATOM 470 CA LEU A 36 -6.072 -1.211 6.119 1.00 0.00 C ATOM 471 C LEU A 36 -7.567 -1.331 5.940 1.00 0.00 C ATOM 472 O LEU A 36 -8.098 -2.445 6.050 1.00 0.00 O ATOM 473 CB LEU A 36 -5.713 0.124 6.773 1.00 0.00 C ATOM 474 CG LEU A 36 -4.220 0.467 6.863 1.00 0.00 C ATOM 475 CD1 LEU A 36 -4.038 1.898 7.312 1.00 0.00 C ATOM 476 CD2 LEU A 36 -3.502 -0.476 7.817 1.00 0.00 C ATOM 477 OXT LEU A 36 -8.209 -0.341 5.571 1.00 0.00 O ATOM 0 H LEU A 36 -6.003 -0.664 4.153 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.686 -2.002 6.762 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.212 0.919 6.220 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.125 0.131 7.782 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.784 0.348 5.871 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.974 2.128 7.372 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -4.514 2.567 6.596 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.494 2.032 8.293 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.445 -0.212 7.863 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.941 -0.391 8.811 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.605 -1.501 7.461 1.00 0.00 H new TER 489 LEU A 36 HETATM 490 C1 MAN A 101 1.013 -9.171 3.601 1.00 0.00 C HETATM 491 C2 MAN A 101 2.383 -8.506 3.299 1.00 0.00 C HETATM 492 C3 MAN A 101 2.617 -8.446 1.796 1.00 0.00 C HETATM 493 C4 MAN A 101 2.488 -9.835 1.208 1.00 0.00 C HETATM 494 C5 MAN A 101 1.108 -10.425 1.528 1.00 0.00 C HETATM 495 C6 MAN A 101 0.931 -11.851 1.025 1.00 0.00 C HETATM 496 O2 MAN A 101 3.445 -9.254 3.884 1.00 0.00 O HETATM 497 O3 MAN A 101 3.947 -8.023 1.561 1.00 0.00 O HETATM 498 O4 MAN A 101 2.719 -9.758 -0.189 1.00 0.00 O HETATM 499 O5 MAN A 101 0.942 -10.461 2.971 1.00 0.00 O HETATM 500 O6 MAN A 101 1.000 -11.913 -0.399 1.00 0.00 O HETATM 0 HO6 MAN A 101 0.885 -12.841 -0.692 1.00 0.00 H new HETATM 0 HO4 MAN A 101 2.114 -10.372 -0.655 1.00 0.00 H new HETATM 0 HO3 MAN A 101 4.304 -8.488 0.776 1.00 0.00 H new HETATM 0 HO2 MAN A 101 4.278 -9.072 3.401 1.00 0.00 H new HETATM 0 H62 MAN A 101 1.702 -12.489 1.456 1.00 0.00 H new HETATM 0 H61 MAN A 101 -0.030 -12.241 1.362 1.00 0.00 H new HETATM 0 H5 MAN A 101 0.374 -9.792 1.030 1.00 0.00 H new HETATM 0 H4 MAN A 101 3.228 -10.503 1.649 1.00 0.00 H new HETATM 0 H3 MAN A 101 1.892 -7.766 1.348 1.00 0.00 H new HETATM 0 H2 MAN A 101 2.365 -7.501 3.719 1.00 0.00 H new