USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=18 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 21 SER OG : rot -102:sc= 1.4 USER MOD Set 1.2: A 101 MAN O6 : rot -170:sc= 1.02 USER MOD Set 2.1: A 32 TYR OH : rot 180:sc= 0.579 USER MOD Set 2.2: A 34 GLN : amide:sc= -0.841 K(o=-0.26,f=-2.4!) USER MOD Set 3.1: A 24 THR OG1 : rot 2:sc= 1.2 USER MOD Set 3.2: A 26 GLN : amide:sc= -0.229 K(o=0.97,f=0.24) USER MOD Set 4.1: A 2 GLN : amide:sc= -0.638 K(o=0.054,f=-2.5!) USER MOD Set 4.2: A 13 TYR OH : rot 65:sc= 0.691 USER MOD Single : A 1 THR N :NH3+ -147:sc= 0.0544 (180deg=-0.232) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS :FLIP no HD1:sc= -0.473 F(o=-1.5,f=-0.47) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.593 X(o=-0.59,f=-0.73) USER MOD Single : A 14 SER OG : rot 180:sc= 0.00355 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0291 USER MOD Single : A 23 THR OG1 : rot -26:sc= -0.193 USER MOD Single : A 29 ASN :FLIP amide:sc= 0 F(o=-0.5,f=0) 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 140:sc= 0.489 USER MOD Single : A 101 MAN O3 : rot 143:sc= 0.413 USER MOD Single : A 101 MAN O4 : rot 180:sc= 0.057 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.706 7.490 -3.115 1.00 0.00 N ATOM 2 CA THR A 1 -7.501 6.777 -3.493 1.00 0.00 C ATOM 3 C THR A 1 -6.346 7.200 -2.591 1.00 0.00 C ATOM 4 O THR A 1 -6.317 8.335 -2.101 1.00 0.00 O ATOM 5 CB THR A 1 -7.145 7.072 -4.965 1.00 0.00 C ATOM 6 OG1 THR A 1 -7.075 8.539 -5.150 1.00 0.00 O ATOM 7 CG2 THR A 1 -8.186 6.427 -5.896 1.00 0.00 C ATOM 0 H1 THR A 1 -9.534 6.882 -3.276 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.656 7.747 -2.109 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.793 8.353 -3.689 1.00 0.00 H new ATOM 0 HA THR A 1 -7.676 5.707 -3.379 1.00 0.00 H new ATOM 0 HB THR A 1 -6.175 6.643 -5.217 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.928 6.640 -6.933 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.196 5.348 -5.738 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.173 6.835 -5.677 1.00 0.00 H new ATOM 16 N GLN A 2 -5.437 6.288 -2.338 1.00 0.00 N ATOM 17 CA GLN A 2 -4.268 6.555 -1.546 1.00 0.00 C ATOM 18 C GLN A 2 -3.188 7.126 -2.453 1.00 0.00 C ATOM 19 O GLN A 2 -2.999 6.658 -3.586 1.00 0.00 O ATOM 20 CB GLN A 2 -3.799 5.280 -0.828 1.00 0.00 C ATOM 21 CG GLN A 2 -2.621 5.478 0.123 1.00 0.00 C ATOM 22 CD GLN A 2 -2.896 6.526 1.182 1.00 0.00 C ATOM 23 OE1 GLN A 2 -2.600 7.713 0.997 1.00 0.00 O ATOM 24 NE2 GLN A 2 -3.488 6.124 2.270 1.00 0.00 N ATOM 0 H GLN A 2 -5.493 5.329 -2.682 1.00 0.00 H new ATOM 0 HA GLN A 2 -4.498 7.285 -0.770 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.637 4.867 -0.266 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.522 4.539 -1.578 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.387 4.530 0.608 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.741 5.769 -0.451 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.718 5.138 2.391 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.722 6.795 3.001 1.00 0.00 H new ATOM 33 N SER A 3 -2.519 8.131 -1.975 1.00 0.00 N ATOM 34 CA SER A 3 -1.558 8.853 -2.752 1.00 0.00 C ATOM 35 C SER A 3 -0.203 8.135 -2.829 1.00 0.00 C ATOM 36 O SER A 3 0.086 7.211 -2.050 1.00 0.00 O ATOM 37 CB SER A 3 -1.409 10.261 -2.173 1.00 0.00 C ATOM 38 OG SER A 3 -2.679 10.914 -2.132 1.00 0.00 O ATOM 0 H SER A 3 -2.627 8.477 -1.022 1.00 0.00 H new ATOM 0 HA SER A 3 -1.921 8.914 -3.778 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.987 10.207 -1.169 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.713 10.840 -2.780 1.00 0.00 H new ATOM 0 HG SER A 3 -2.572 11.814 -1.758 1.00 0.00 H new ATOM 44 N HIS A 4 0.607 8.564 -3.780 1.00 0.00 N ATOM 45 CA HIS A 4 1.932 8.037 -4.017 1.00 0.00 C ATOM 46 C HIS A 4 2.781 8.314 -2.776 1.00 0.00 C ATOM 47 O HIS A 4 2.783 9.433 -2.279 1.00 0.00 O ATOM 48 CB HIS A 4 2.514 8.731 -5.267 1.00 0.00 C ATOM 49 CG HIS A 4 3.755 8.107 -5.849 1.00 0.00 C ATOM 50 ND1 HIS A 4 4.082 6.819 -6.046 1.00 0.00 N flip ATOM 51 CD2 HIS A 4 4.782 8.836 -6.383 1.00 0.00 C flip ATOM 52 CE1 HIS A 4 5.285 6.794 -6.689 1.00 0.00 C flip ATOM 53 NE2 HIS A 4 5.687 8.023 -6.884 1.00 0.00 N flip ATOM 0 H HIS A 4 0.350 9.311 -4.426 1.00 0.00 H new ATOM 0 HA HIS A 4 1.915 6.962 -4.196 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.745 8.751 -6.039 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.737 9.767 -5.013 1.00 0.00 H new ATOM 0 HD2 HIS A 4 4.841 9.914 -6.392 1.00 0.00 H new ATOM 0 HE1 HIS A 4 5.819 5.904 -6.988 1.00 0.00 H new ATOM 0 HE2 HIS A 4 6.553 8.303 -7.345 1.00 0.00 H new ATOM 62 N TYR A 5 3.448 7.273 -2.278 1.00 0.00 N ATOM 63 CA TYR A 5 4.255 7.296 -1.033 1.00 0.00 C ATOM 64 C TYR A 5 3.387 7.223 0.211 1.00 0.00 C ATOM 65 O TYR A 5 3.866 7.405 1.334 1.00 0.00 O ATOM 66 CB TYR A 5 5.254 8.463 -0.944 1.00 0.00 C ATOM 67 CG TYR A 5 6.408 8.358 -1.903 1.00 0.00 C ATOM 68 CD1 TYR A 5 6.363 8.957 -3.148 1.00 0.00 C ATOM 69 CD2 TYR A 5 7.549 7.655 -1.554 1.00 0.00 C ATOM 70 CE1 TYR A 5 7.419 8.858 -4.021 1.00 0.00 C ATOM 71 CE2 TYR A 5 8.609 7.551 -2.419 1.00 0.00 C ATOM 72 CZ TYR A 5 8.537 8.155 -3.655 1.00 0.00 C ATOM 73 OH TYR A 5 9.590 8.046 -4.535 1.00 0.00 O ATOM 0 H TYR A 5 3.449 6.360 -2.733 1.00 0.00 H new ATOM 0 HA TYR A 5 4.862 6.392 -1.082 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.723 9.396 -1.132 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.644 8.517 0.072 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.483 9.512 -3.439 1.00 0.00 H new ATOM 0 HD2 TYR A 5 7.605 7.181 -0.585 1.00 0.00 H new ATOM 0 HE1 TYR A 5 7.368 9.332 -4.990 1.00 0.00 H new ATOM 0 HE2 TYR A 5 9.493 7.000 -2.133 1.00 0.00 H new ATOM 0 HH TYR A 5 10.306 7.518 -4.125 1.00 0.00 H new ATOM 83 N GLY A 6 2.129 6.916 0.011 1.00 0.00 N ATOM 84 CA GLY A 6 1.241 6.710 1.107 1.00 0.00 C ATOM 85 C GLY A 6 1.136 5.242 1.408 1.00 0.00 C ATOM 86 O GLY A 6 1.335 4.414 0.507 1.00 0.00 O ATOM 0 H GLY A 6 1.704 6.805 -0.909 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.602 7.246 1.985 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.256 7.113 0.870 1.00 0.00 H new ATOM 90 N GLN A 7 0.843 4.906 2.638 1.00 0.00 N ATOM 91 CA GLN A 7 0.718 3.525 3.036 1.00 0.00 C ATOM 92 C GLN A 7 -0.612 3.009 2.500 1.00 0.00 C ATOM 93 O GLN A 7 -1.665 3.542 2.849 1.00 0.00 O ATOM 94 CB GLN A 7 0.785 3.406 4.570 1.00 0.00 C ATOM 95 CG GLN A 7 0.922 1.975 5.095 1.00 0.00 C ATOM 96 CD GLN A 7 1.001 1.904 6.618 1.00 0.00 C ATOM 97 OE1 GLN A 7 1.471 2.834 7.277 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.581 0.794 7.175 1.00 0.00 N ATOM 0 H GLN A 7 0.685 5.577 3.390 1.00 0.00 H new ATOM 0 HA GLN A 7 1.535 2.929 2.630 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.630 3.993 4.930 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.115 3.850 4.995 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.072 1.385 4.753 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.817 1.521 4.669 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.198 0.046 6.597 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.637 0.678 8.187 1.00 0.00 H new ATOM 107 N CYS A 8 -0.553 2.023 1.635 1.00 0.00 N ATOM 108 CA CYS A 8 -1.742 1.494 0.980 1.00 0.00 C ATOM 109 C CYS A 8 -2.451 0.461 1.819 1.00 0.00 C ATOM 110 O CYS A 8 -3.601 0.616 2.129 1.00 0.00 O ATOM 111 CB CYS A 8 -1.405 0.930 -0.400 1.00 0.00 C ATOM 112 SG CYS A 8 0.001 -0.236 -0.413 1.00 0.00 S ATOM 0 H CYS A 8 0.315 1.562 1.362 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.428 2.331 0.855 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.285 0.424 -0.798 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.182 1.758 -1.073 1.00 0.00 H new ATOM 117 N GLY A 9 -1.773 -0.593 2.193 1.00 0.00 N ATOM 118 CA GLY A 9 -2.436 -1.589 2.969 1.00 0.00 C ATOM 119 C GLY A 9 -1.592 -2.784 3.258 1.00 0.00 C ATOM 120 O GLY A 9 -1.518 -3.707 2.453 1.00 0.00 O ATOM 0 H GLY A 9 -0.793 -0.775 1.978 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.759 -1.147 3.911 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.335 -1.909 2.442 1.00 0.00 H new ATOM 124 N GLY A 10 -0.918 -2.740 4.367 1.00 0.00 N ATOM 125 CA GLY A 10 -0.170 -3.873 4.830 1.00 0.00 C ATOM 126 C GLY A 10 -0.972 -4.592 5.881 1.00 0.00 C ATOM 127 O GLY A 10 -2.150 -4.248 6.091 1.00 0.00 O ATOM 0 H GLY A 10 -0.870 -1.923 4.975 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.050 -4.544 4.000 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.787 -3.550 5.241 1.00 0.00 H new ATOM 131 N ILE A 11 -0.372 -5.556 6.551 1.00 0.00 N ATOM 132 CA ILE A 11 -1.057 -6.286 7.617 1.00 0.00 C ATOM 133 C ILE A 11 -1.479 -5.311 8.725 1.00 0.00 C ATOM 134 O ILE A 11 -0.632 -4.640 9.323 1.00 0.00 O ATOM 135 CB ILE A 11 -0.152 -7.393 8.240 1.00 0.00 C ATOM 136 CG1 ILE A 11 0.325 -8.381 7.169 1.00 0.00 C ATOM 137 CG2 ILE A 11 -0.905 -8.138 9.346 1.00 0.00 C ATOM 138 CD1 ILE A 11 1.296 -9.426 7.689 1.00 0.00 C ATOM 0 H ILE A 11 0.588 -5.857 6.382 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.930 -6.765 7.174 1.00 0.00 H new ATOM 0 HB ILE A 11 0.723 -6.908 8.672 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.542 -8.885 6.741 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.802 -7.825 6.362 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.260 -8.907 9.771 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.194 -7.435 10.127 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.798 -8.603 8.928 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.588 -10.088 6.874 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.181 -8.932 8.091 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.817 -10.008 8.476 1.00 0.00 H new ATOM 150 N GLY A 12 -2.773 -5.196 8.941 1.00 0.00 N ATOM 151 CA GLY A 12 -3.284 -4.342 9.985 1.00 0.00 C ATOM 152 C GLY A 12 -3.890 -3.068 9.461 1.00 0.00 C ATOM 153 O GLY A 12 -4.583 -2.356 10.184 1.00 0.00 O ATOM 0 H GLY A 12 -3.489 -5.686 8.404 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.035 -4.887 10.557 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.476 -4.097 10.674 1.00 0.00 H new ATOM 157 N TYR A 13 -3.663 -2.784 8.212 1.00 0.00 N ATOM 158 CA TYR A 13 -4.150 -1.559 7.632 1.00 0.00 C ATOM 159 C TYR A 13 -5.561 -1.782 7.092 1.00 0.00 C ATOM 160 O TYR A 13 -5.762 -2.551 6.155 1.00 0.00 O ATOM 161 CB TYR A 13 -3.198 -1.118 6.526 1.00 0.00 C ATOM 162 CG TYR A 13 -3.395 0.289 6.012 1.00 0.00 C ATOM 163 CD1 TYR A 13 -2.501 1.274 6.358 1.00 0.00 C ATOM 164 CD2 TYR A 13 -4.445 0.628 5.171 1.00 0.00 C ATOM 165 CE1 TYR A 13 -2.628 2.548 5.885 1.00 0.00 C ATOM 166 CE2 TYR A 13 -4.584 1.916 4.700 1.00 0.00 C ATOM 167 CZ TYR A 13 -3.667 2.867 5.059 1.00 0.00 C ATOM 168 OH TYR A 13 -3.764 4.146 4.569 1.00 0.00 O ATOM 0 H TYR A 13 -3.143 -3.383 7.571 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.193 -0.772 8.385 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.176 -1.211 6.894 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.299 -1.808 5.689 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.680 1.035 7.018 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.162 -0.126 4.882 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.907 3.303 6.164 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.410 2.173 4.053 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.005 4.328 3.976 1.00 0.00 H new ATOM 178 N SER A 14 -6.514 -1.120 7.681 1.00 0.00 N ATOM 179 CA SER A 14 -7.904 -1.268 7.317 1.00 0.00 C ATOM 180 C SER A 14 -8.483 0.033 6.728 1.00 0.00 C ATOM 181 O SER A 14 -9.700 0.210 6.654 1.00 0.00 O ATOM 182 CB SER A 14 -8.667 -1.719 8.561 1.00 0.00 C ATOM 183 OG SER A 14 -8.254 -0.967 9.708 1.00 0.00 O ATOM 0 H SER A 14 -6.352 -0.454 8.436 1.00 0.00 H new ATOM 0 HA SER A 14 -8.004 -2.016 6.531 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.738 -1.592 8.403 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.494 -2.781 8.735 1.00 0.00 H new ATOM 0 HG SER A 14 -8.755 -1.269 10.495 1.00 0.00 H new ATOM 189 N GLY A 15 -7.609 0.918 6.296 1.00 0.00 N ATOM 190 CA GLY A 15 -8.040 2.174 5.714 1.00 0.00 C ATOM 191 C GLY A 15 -8.049 2.148 4.180 1.00 0.00 C ATOM 192 O GLY A 15 -8.356 1.109 3.585 1.00 0.00 O ATOM 0 H GLY A 15 -6.598 0.792 6.336 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.041 2.411 6.074 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.381 2.972 6.055 1.00 0.00 H new ATOM 196 N PRO A 16 -7.694 3.278 3.524 1.00 0.00 N ATOM 197 CA PRO A 16 -7.701 3.396 2.059 1.00 0.00 C ATOM 198 C PRO A 16 -6.576 2.600 1.391 1.00 0.00 C ATOM 199 O PRO A 16 -5.396 2.981 1.442 1.00 0.00 O ATOM 200 CB PRO A 16 -7.528 4.896 1.813 1.00 0.00 C ATOM 201 CG PRO A 16 -6.846 5.417 3.028 1.00 0.00 C ATOM 202 CD PRO A 16 -7.250 4.525 4.170 1.00 0.00 C ATOM 0 HA PRO A 16 -8.616 2.988 1.630 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.934 5.082 0.918 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.491 5.384 1.663 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.764 5.410 2.897 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.137 6.449 3.222 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.416 4.346 4.848 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -8.050 4.973 4.760 1.00 0.00 H new ATOM 210 N THR A 17 -6.957 1.507 0.780 1.00 0.00 N ATOM 211 CA THR A 17 -6.031 0.582 0.186 1.00 0.00 C ATOM 212 C THR A 17 -5.906 0.744 -1.339 1.00 0.00 C ATOM 213 O THR A 17 -5.020 0.137 -1.970 1.00 0.00 O ATOM 214 CB THR A 17 -6.483 -0.846 0.521 1.00 0.00 C ATOM 215 OG1 THR A 17 -7.893 -0.982 0.217 1.00 0.00 O ATOM 216 CG2 THR A 17 -6.258 -1.156 1.996 1.00 0.00 C ATOM 0 H THR A 17 -7.934 1.232 0.681 1.00 0.00 H new ATOM 0 HA THR A 17 -5.044 0.791 0.600 1.00 0.00 H new ATOM 0 HB THR A 17 -5.897 -1.545 -0.075 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.187 -1.893 0.428 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.586 -2.174 2.208 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.198 -1.060 2.230 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.829 -0.456 2.606 1.00 0.00 H new ATOM 224 N VAL A 18 -6.768 1.552 -1.931 1.00 0.00 N ATOM 225 CA VAL A 18 -6.766 1.722 -3.373 1.00 0.00 C ATOM 226 C VAL A 18 -5.859 2.873 -3.753 1.00 0.00 C ATOM 227 O VAL A 18 -6.176 4.027 -3.494 1.00 0.00 O ATOM 228 CB VAL A 18 -8.195 1.976 -3.936 1.00 0.00 C ATOM 229 CG1 VAL A 18 -8.184 2.081 -5.460 1.00 0.00 C ATOM 230 CG2 VAL A 18 -9.145 0.884 -3.491 1.00 0.00 C ATOM 0 H VAL A 18 -7.475 2.098 -1.438 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.398 0.794 -3.811 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.543 2.929 -3.536 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.197 2.258 -5.820 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.541 2.908 -5.763 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.805 1.152 -5.886 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.139 1.079 -3.895 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.788 -0.079 -3.855 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -9.193 0.865 -2.402 1.00 0.00 H new ATOM 240 N CYS A 19 -4.743 2.556 -4.341 1.00 0.00 N ATOM 241 CA CYS A 19 -3.758 3.540 -4.755 1.00 0.00 C ATOM 242 C CYS A 19 -4.233 4.363 -5.958 1.00 0.00 C ATOM 243 O CYS A 19 -5.222 4.015 -6.628 1.00 0.00 O ATOM 244 CB CYS A 19 -2.433 2.845 -5.076 1.00 0.00 C ATOM 245 SG CYS A 19 -1.694 1.975 -3.662 1.00 0.00 S ATOM 0 H CYS A 19 -4.478 1.595 -4.554 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.615 4.234 -3.927 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.595 2.132 -5.884 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.725 3.587 -5.443 1.00 0.00 H new ATOM 250 N ALA A 20 -3.539 5.454 -6.216 1.00 0.00 N ATOM 251 CA ALA A 20 -3.845 6.341 -7.314 1.00 0.00 C ATOM 252 C ALA A 20 -3.415 5.740 -8.656 1.00 0.00 C ATOM 253 O ALA A 20 -2.753 4.678 -8.710 1.00 0.00 O ATOM 254 CB ALA A 20 -3.168 7.685 -7.094 1.00 0.00 C ATOM 0 H ALA A 20 -2.737 5.751 -5.660 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.925 6.482 -7.347 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.402 8.351 -7.925 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.527 8.126 -6.164 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.089 7.543 -7.035 1.00 0.00 H new ATOM 260 N SER A 21 -3.758 6.416 -9.715 1.00 0.00 N ATOM 261 CA SER A 21 -3.449 5.997 -11.044 1.00 0.00 C ATOM 262 C SER A 21 -1.945 6.081 -11.310 1.00 0.00 C ATOM 263 O SER A 21 -1.302 7.098 -11.030 1.00 0.00 O ATOM 264 CB SER A 21 -4.261 6.855 -12.003 1.00 0.00 C ATOM 265 OG SER A 21 -4.488 8.154 -11.434 1.00 0.00 O ATOM 0 H SER A 21 -4.273 7.295 -9.672 1.00 0.00 H new ATOM 0 HA SER A 21 -3.716 4.950 -11.190 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.733 6.952 -12.952 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.214 6.372 -12.217 1.00 0.00 H new ATOM 0 HG SER A 21 -5.402 8.202 -11.083 1.00 0.00 H new ATOM 271 N GLY A 22 -1.383 4.991 -11.780 1.00 0.00 N ATOM 272 CA GLY A 22 0.028 4.939 -12.056 1.00 0.00 C ATOM 273 C GLY A 22 0.819 4.377 -10.896 1.00 0.00 C ATOM 274 O GLY A 22 1.972 3.993 -11.057 1.00 0.00 O ATOM 0 H GLY A 22 -1.887 4.127 -11.979 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.201 4.327 -12.941 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.388 5.942 -12.287 1.00 0.00 H new ATOM 278 N THR A 23 0.200 4.315 -9.735 1.00 0.00 N ATOM 279 CA THR A 23 0.871 3.811 -8.560 1.00 0.00 C ATOM 280 C THR A 23 0.372 2.411 -8.242 1.00 0.00 C ATOM 281 O THR A 23 -0.737 2.033 -8.659 1.00 0.00 O ATOM 282 CB THR A 23 0.656 4.744 -7.333 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.722 4.786 -6.952 1.00 0.00 O ATOM 284 CG2 THR A 23 1.096 6.153 -7.656 1.00 0.00 C ATOM 0 H THR A 23 -0.765 4.607 -9.582 1.00 0.00 H new ATOM 0 HA THR A 23 1.940 3.780 -8.771 1.00 0.00 H new ATOM 0 HB THR A 23 1.251 4.340 -6.514 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.283 4.591 -7.731 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.939 6.792 -6.787 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.154 6.153 -7.919 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.514 6.533 -8.495 1.00 0.00 H new ATOM 292 N THR A 24 1.175 1.633 -7.566 1.00 0.00 N ATOM 293 CA THR A 24 0.795 0.304 -7.163 1.00 0.00 C ATOM 294 C THR A 24 1.056 0.102 -5.678 1.00 0.00 C ATOM 295 O THR A 24 1.972 0.700 -5.123 1.00 0.00 O ATOM 296 CB THR A 24 1.562 -0.766 -7.973 1.00 0.00 C ATOM 297 OG1 THR A 24 2.991 -0.510 -7.950 1.00 0.00 O ATOM 298 CG2 THR A 24 1.074 -0.819 -9.406 1.00 0.00 C ATOM 0 H THR A 24 2.115 1.904 -7.278 1.00 0.00 H new ATOM 0 HA THR A 24 -0.271 0.192 -7.360 1.00 0.00 H new ATOM 0 HB THR A 24 1.370 -1.731 -7.503 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.173 0.277 -7.396 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.631 -1.580 -9.952 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.012 -1.066 -9.420 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.227 0.151 -9.879 1.00 0.00 H new ATOM 306 N CYS A 25 0.257 -0.700 -5.040 1.00 0.00 N ATOM 307 CA CYS A 25 0.448 -0.999 -3.645 1.00 0.00 C ATOM 308 C CYS A 25 1.582 -2.009 -3.522 1.00 0.00 C ATOM 309 O CYS A 25 1.392 -3.210 -3.761 1.00 0.00 O ATOM 310 CB CYS A 25 -0.856 -1.544 -3.019 1.00 0.00 C ATOM 311 SG CYS A 25 -0.747 -1.934 -1.232 1.00 0.00 S ATOM 0 H CYS A 25 -0.544 -1.166 -5.466 1.00 0.00 H new ATOM 0 HA CYS A 25 0.709 -0.091 -3.102 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.648 -0.811 -3.169 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.151 -2.446 -3.556 1.00 0.00 H new ATOM 316 N GLN A 26 2.768 -1.519 -3.250 1.00 0.00 N ATOM 317 CA GLN A 26 3.924 -2.362 -3.143 1.00 0.00 C ATOM 318 C GLN A 26 4.165 -2.744 -1.712 1.00 0.00 C ATOM 319 O GLN A 26 4.178 -1.889 -0.814 1.00 0.00 O ATOM 320 CB GLN A 26 5.160 -1.703 -3.757 1.00 0.00 C ATOM 321 CG GLN A 26 5.029 -1.449 -5.252 1.00 0.00 C ATOM 322 CD GLN A 26 6.279 -0.861 -5.870 1.00 0.00 C ATOM 323 OE1 GLN A 26 7.404 -1.111 -5.418 1.00 0.00 O ATOM 324 NE2 GLN A 26 6.102 -0.066 -6.894 1.00 0.00 N ATOM 0 H GLN A 26 2.954 -0.528 -3.098 1.00 0.00 H new ATOM 0 HA GLN A 26 3.730 -3.271 -3.712 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.348 -0.756 -3.250 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.028 -2.338 -3.578 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.791 -2.387 -5.754 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.193 -0.772 -5.427 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.160 0.118 -7.240 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.906 0.370 -7.346 1.00 0.00 H new ATOM 333 N VAL A 27 4.336 -4.015 -1.494 1.00 0.00 N ATOM 334 CA VAL A 27 4.558 -4.546 -0.179 1.00 0.00 C ATOM 335 C VAL A 27 6.042 -4.424 0.158 1.00 0.00 C ATOM 336 O VAL A 27 6.855 -5.260 -0.244 1.00 0.00 O ATOM 337 CB VAL A 27 4.101 -6.039 -0.098 1.00 0.00 C ATOM 338 CG1 VAL A 27 4.265 -6.606 1.303 1.00 0.00 C ATOM 339 CG2 VAL A 27 2.656 -6.187 -0.564 1.00 0.00 C ATOM 0 H VAL A 27 4.325 -4.720 -2.231 1.00 0.00 H new ATOM 0 HA VAL A 27 3.969 -3.980 0.543 1.00 0.00 H new ATOM 0 HB VAL A 27 4.747 -6.611 -0.764 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.936 -7.645 1.316 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.313 -6.554 1.596 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.663 -6.026 2.003 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.358 -7.234 -0.500 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.006 -5.585 0.071 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.570 -5.848 -1.596 1.00 0.00 H new ATOM 349 N LEU A 28 6.396 -3.346 0.824 1.00 0.00 N ATOM 350 CA LEU A 28 7.779 -3.099 1.206 1.00 0.00 C ATOM 351 C LEU A 28 8.137 -3.996 2.368 1.00 0.00 C ATOM 352 O LEU A 28 9.206 -4.594 2.408 1.00 0.00 O ATOM 353 CB LEU A 28 7.976 -1.626 1.576 1.00 0.00 C ATOM 354 CG LEU A 28 7.664 -0.602 0.471 1.00 0.00 C ATOM 355 CD1 LEU A 28 7.825 0.799 0.991 1.00 0.00 C ATOM 356 CD2 LEU A 28 8.564 -0.795 -0.724 1.00 0.00 C ATOM 0 H LEU A 28 5.743 -2.619 1.116 1.00 0.00 H new ATOM 0 HA LEU A 28 8.436 -3.322 0.365 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.348 -1.402 2.438 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.010 -1.487 1.890 1.00 0.00 H new ATOM 0 HG LEU A 28 6.631 -0.760 0.161 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.600 1.510 0.196 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.141 0.959 1.825 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.851 0.946 1.330 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.319 -0.056 -1.487 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.604 -0.672 -0.420 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.421 -1.797 -1.129 1.00 0.00 H new ATOM 368 N ASN A 29 7.217 -4.102 3.284 1.00 0.00 N ATOM 369 CA ASN A 29 7.314 -4.971 4.438 1.00 0.00 C ATOM 370 C ASN A 29 5.964 -5.612 4.569 1.00 0.00 C ATOM 371 O ASN A 29 5.020 -5.109 3.974 1.00 0.00 O ATOM 372 CB ASN A 29 7.628 -4.191 5.734 1.00 0.00 C ATOM 373 CG ASN A 29 8.982 -3.528 5.749 1.00 0.00 C ATOM 374 OD1 ASN A 29 9.027 -2.259 5.425 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 9.975 -4.148 6.102 1.00 0.00 N flip ATOM 0 H ASN A 29 6.347 -3.571 3.253 1.00 0.00 H new ATOM 0 HA ASN A 29 8.123 -5.689 4.301 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.862 -3.429 5.880 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.562 -4.875 6.580 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.900 -5.135 6.346 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.879 -3.678 6.152 1.00 0.00 H new ATOM 382 N PRO A 30 5.808 -6.705 5.329 1.00 0.00 N ATOM 383 CA PRO A 30 4.501 -7.364 5.491 1.00 0.00 C ATOM 384 C PRO A 30 3.436 -6.403 6.021 1.00 0.00 C ATOM 385 O PRO A 30 2.279 -6.423 5.579 1.00 0.00 O ATOM 386 CB PRO A 30 4.789 -8.465 6.514 1.00 0.00 C ATOM 387 CG PRO A 30 6.229 -8.760 6.319 1.00 0.00 C ATOM 388 CD PRO A 30 6.867 -7.430 6.062 1.00 0.00 C ATOM 0 HA PRO A 30 4.105 -7.736 4.546 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.583 -8.130 7.531 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.172 -9.346 6.338 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.656 -9.239 7.200 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.382 -9.440 5.481 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.139 -6.924 6.989 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.778 -7.524 5.471 1.00 0.00 H new ATOM 396 N TYR A 31 3.831 -5.541 6.936 1.00 0.00 N ATOM 397 CA TYR A 31 2.897 -4.599 7.518 1.00 0.00 C ATOM 398 C TYR A 31 2.948 -3.257 6.788 1.00 0.00 C ATOM 399 O TYR A 31 1.951 -2.533 6.730 1.00 0.00 O ATOM 400 CB TYR A 31 3.226 -4.382 9.003 1.00 0.00 C ATOM 401 CG TYR A 31 3.146 -5.629 9.867 1.00 0.00 C ATOM 402 CD1 TYR A 31 2.035 -5.884 10.650 1.00 0.00 C ATOM 403 CD2 TYR A 31 4.189 -6.543 9.902 1.00 0.00 C ATOM 404 CE1 TYR A 31 1.963 -7.013 11.438 1.00 0.00 C ATOM 405 CE2 TYR A 31 4.123 -7.671 10.686 1.00 0.00 C ATOM 406 CZ TYR A 31 3.014 -7.902 11.452 1.00 0.00 C ATOM 407 OH TYR A 31 2.949 -9.035 12.229 1.00 0.00 O ATOM 0 H TYR A 31 4.785 -5.473 7.290 1.00 0.00 H new ATOM 0 HA TYR A 31 1.894 -5.014 7.420 1.00 0.00 H new ATOM 0 HB2 TYR A 31 4.232 -3.969 9.080 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.542 -3.635 9.406 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.210 -5.187 10.644 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.069 -6.365 9.302 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.087 -7.199 12.041 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.944 -8.372 10.697 1.00 0.00 H new ATOM 0 HH TYR A 31 3.774 -9.553 12.121 1.00 0.00 H new ATOM 417 N TYR A 32 4.077 -2.941 6.176 1.00 0.00 N ATOM 418 CA TYR A 32 4.170 -1.685 5.480 1.00 0.00 C ATOM 419 C TYR A 32 4.062 -1.875 3.991 1.00 0.00 C ATOM 420 O TYR A 32 4.945 -2.445 3.355 1.00 0.00 O ATOM 421 CB TYR A 32 5.451 -0.922 5.802 1.00 0.00 C ATOM 422 CG TYR A 32 5.403 0.506 5.285 1.00 0.00 C ATOM 423 CD1 TYR A 32 6.122 0.900 4.170 1.00 0.00 C ATOM 424 CD2 TYR A 32 4.614 1.450 5.913 1.00 0.00 C ATOM 425 CE1 TYR A 32 6.060 2.199 3.702 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.545 2.744 5.455 1.00 0.00 C ATOM 427 CZ TYR A 32 5.265 3.115 4.355 1.00 0.00 C ATOM 428 OH TYR A 32 5.195 4.413 3.911 1.00 0.00 O ATOM 0 H TYR A 32 4.915 -3.522 6.150 1.00 0.00 H new ATOM 0 HA TYR A 32 3.329 -1.088 5.832 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.607 -0.913 6.881 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.303 -1.440 5.361 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.742 0.180 3.657 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.039 1.165 6.782 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.629 2.493 2.833 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.923 3.466 5.964 1.00 0.00 H new ATOM 0 HH TYR A 32 4.587 4.923 4.486 1.00 0.00 H new ATOM 438 N SER A 33 3.038 -1.371 3.435 1.00 0.00 N ATOM 439 CA SER A 33 2.854 -1.405 2.026 1.00 0.00 C ATOM 440 C SER A 33 2.636 0.032 1.576 1.00 0.00 C ATOM 441 O SER A 33 1.943 0.780 2.259 1.00 0.00 O ATOM 442 CB SER A 33 1.668 -2.305 1.706 1.00 0.00 C ATOM 443 OG SER A 33 1.856 -3.591 2.292 1.00 0.00 O ATOM 0 H SER A 33 2.283 -0.912 3.945 1.00 0.00 H new ATOM 0 HA SER A 33 3.715 -1.815 1.499 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.749 -1.856 2.083 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.556 -2.402 0.626 1.00 0.00 H new ATOM 0 HG SER A 33 1.087 -4.162 2.082 1.00 0.00 H new ATOM 449 N GLN A 34 3.222 0.421 0.477 1.00 0.00 N ATOM 450 CA GLN A 34 3.184 1.808 0.050 1.00 0.00 C ATOM 451 C GLN A 34 2.771 1.919 -1.416 1.00 0.00 C ATOM 452 O GLN A 34 3.130 1.061 -2.230 1.00 0.00 O ATOM 453 CB GLN A 34 4.571 2.433 0.280 1.00 0.00 C ATOM 454 CG GLN A 34 4.685 3.901 -0.075 1.00 0.00 C ATOM 455 CD GLN A 34 6.055 4.471 0.230 1.00 0.00 C ATOM 456 OE1 GLN A 34 6.949 4.454 -0.601 1.00 0.00 O ATOM 457 NE2 GLN A 34 6.233 4.976 1.410 1.00 0.00 N ATOM 0 H GLN A 34 3.736 -0.200 -0.147 1.00 0.00 H new ATOM 0 HA GLN A 34 2.439 2.348 0.635 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.839 2.308 1.329 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.304 1.877 -0.304 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.469 4.032 -1.135 1.00 0.00 H new ATOM 0 HG3 GLN A 34 3.931 4.463 0.476 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.468 4.977 2.085 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.138 5.373 1.664 1.00 0.00 H new ATOM 466 N CYS A 35 1.992 2.942 -1.734 1.00 0.00 N ATOM 467 CA CYS A 35 1.584 3.207 -3.099 1.00 0.00 C ATOM 468 C CYS A 35 2.732 3.806 -3.875 1.00 0.00 C ATOM 469 O CYS A 35 3.078 4.987 -3.705 1.00 0.00 O ATOM 470 CB CYS A 35 0.375 4.141 -3.162 1.00 0.00 C ATOM 471 SG CYS A 35 -1.132 3.475 -2.408 1.00 0.00 S ATOM 0 H CYS A 35 1.628 3.608 -1.053 1.00 0.00 H new ATOM 0 HA CYS A 35 1.294 2.256 -3.545 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.630 5.078 -2.667 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.169 4.378 -4.206 1.00 0.00 H new ATOM 476 N LEU A 36 3.328 2.998 -4.681 1.00 0.00 N ATOM 477 CA LEU A 36 4.423 3.366 -5.507 1.00 0.00 C ATOM 478 C LEU A 36 4.075 3.046 -6.924 1.00 0.00 C ATOM 479 O LEU A 36 3.853 3.967 -7.694 1.00 0.00 O ATOM 480 CB LEU A 36 5.700 2.661 -5.064 1.00 0.00 C ATOM 481 CG LEU A 36 6.260 3.100 -3.713 1.00 0.00 C ATOM 482 CD1 LEU A 36 7.437 2.233 -3.318 1.00 0.00 C ATOM 483 CD2 LEU A 36 6.681 4.564 -3.773 1.00 0.00 C ATOM 484 OXT LEU A 36 3.892 1.853 -7.244 1.00 0.00 O ATOM 0 H LEU A 36 3.053 2.021 -4.786 1.00 0.00 H new ATOM 0 HA LEU A 36 4.613 4.436 -5.420 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.508 1.589 -5.027 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.465 2.821 -5.824 1.00 0.00 H new ATOM 0 HG LEU A 36 5.480 2.986 -2.960 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.823 2.561 -2.353 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.116 1.194 -3.246 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.221 2.319 -4.070 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.079 4.868 -2.805 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.448 4.691 -4.537 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.817 5.181 -4.020 1.00 0.00 H new TER 496 LEU A 36 HETATM 497 C1 MAN A 101 -6.765 8.953 -6.460 1.00 0.00 C HETATM 498 C2 MAN A 101 -6.182 10.392 -6.414 1.00 0.00 C HETATM 499 C3 MAN A 101 -6.367 11.110 -7.759 1.00 0.00 C HETATM 500 C4 MAN A 101 -6.361 10.091 -8.882 1.00 0.00 C HETATM 501 C5 MAN A 101 -7.562 9.125 -8.727 1.00 0.00 C HETATM 502 C6 MAN A 101 -7.279 7.735 -9.288 1.00 0.00 C HETATM 503 O2 MAN A 101 -4.800 10.327 -6.132 1.00 0.00 O HETATM 504 O3 MAN A 101 -5.257 11.980 -7.960 1.00 0.00 O HETATM 505 O4 MAN A 101 -6.423 10.781 -10.116 1.00 0.00 O HETATM 506 O5 MAN A 101 -7.893 8.959 -7.317 1.00 0.00 O HETATM 507 O6 MAN A 101 -7.059 7.771 -10.688 1.00 0.00 O HETATM 0 HO6 MAN A 101 -7.038 6.856 -11.039 1.00 0.00 H new HETATM 0 HO4 MAN A 101 -6.418 10.135 -10.853 1.00 0.00 H new HETATM 0 HO3 MAN A 101 -5.009 11.980 -8.908 1.00 0.00 H new HETATM 0 HO2 MAN A 101 -4.324 10.991 -6.673 1.00 0.00 H new HETATM 0 H62 MAN A 101 -6.404 7.313 -8.793 1.00 0.00 H new HETATM 0 H61 MAN A 101 -8.119 7.076 -9.068 1.00 0.00 H new HETATM 0 H5 MAN A 101 -8.383 9.574 -9.286 1.00 0.00 H new HETATM 0 H4 MAN A 101 -5.448 9.497 -8.847 1.00 0.00 H new HETATM 0 H3 MAN A 101 -7.308 11.661 -7.753 1.00 0.00 H new HETATM 0 H2 MAN A 101 -6.712 10.946 -5.639 1.00 0.00 H new