USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=16 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 13 TYR OH : rot 130:sc= -0.558 USER MOD Set 1.2: A 101 MAN O4 : rot 71:sc= 0.591 USER MOD Set 2.1: A 32 TYR OH : rot 30:sc= 0.887 USER MOD Set 2.2: A 34 GLN : amide:sc= -0.535! C(o=0.35!,f=-2.6!) USER MOD Set 3.1: A 24 THR OG1 : rot 11:sc= 1.35 USER MOD Set 3.2: A 26 GLN : amide:sc= -0.855 K(o=0.49,f=-0.35) USER MOD Single : A 1 THR N :NH3+ -138:sc= 0.375 (180deg=0.0275) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.194 USER MOD Single : A 4 HIS : no HD1:sc= -0.319 X(o=-0.32,f=-0.11) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.739 K(o=-0.74,f=-1.6) USER MOD Single : A 14 SER OG : rot 180:sc= 0.00621 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0384 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0016 USER MOD Single : A 23 THR OG1 : rot 16:sc= 0.664 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 153:sc= 0.88 USER MOD Single : A 101 MAN O2 : rot 124:sc= 0.62 USER MOD Single : A 101 MAN O3 : rot 102:sc= 1.75 USER MOD Single : A 101 MAN O6 : rot 180:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.158 -11.067 -3.587 1.00 0.00 N ATOM 2 CA THR A 1 -3.860 -9.918 -3.077 1.00 0.00 C ATOM 3 C THR A 1 -2.939 -9.097 -2.179 1.00 0.00 C ATOM 4 O THR A 1 -1.837 -9.542 -1.838 1.00 0.00 O ATOM 5 CB THR A 1 -5.080 -10.398 -2.290 1.00 0.00 C ATOM 6 OG1 THR A 1 -4.695 -11.551 -1.529 1.00 0.00 O ATOM 7 CG2 THR A 1 -6.223 -10.762 -3.229 1.00 0.00 C ATOM 0 H1 THR A 1 -3.392 -11.199 -4.592 1.00 0.00 H new ATOM 0 H2 THR A 1 -2.133 -10.921 -3.486 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.441 -11.913 -3.052 1.00 0.00 H new ATOM 0 HA THR A 1 -4.183 -9.285 -3.903 1.00 0.00 H new ATOM 0 HB THR A 1 -5.426 -9.600 -1.633 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.464 -11.875 -1.014 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.079 -11.101 -2.646 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.506 -9.887 -3.814 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.903 -11.559 -3.900 1.00 0.00 H new ATOM 17 N ALA A 2 -3.359 -7.900 -1.859 1.00 0.00 N ATOM 18 CA ALA A 2 -2.627 -7.035 -0.982 1.00 0.00 C ATOM 19 C ALA A 2 -3.001 -7.344 0.454 1.00 0.00 C ATOM 20 O ALA A 2 -4.164 -7.679 0.753 1.00 0.00 O ATOM 21 CB ALA A 2 -2.897 -5.586 -1.322 1.00 0.00 C ATOM 0 H ALA A 2 -4.230 -7.498 -2.206 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.558 -7.207 -1.108 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.333 -4.943 -0.646 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.591 -5.390 -2.350 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.962 -5.380 -1.215 1.00 0.00 H new ATOM 27 N SER A 3 -2.035 -7.238 1.314 1.00 0.00 N ATOM 28 CA SER A 3 -2.157 -7.640 2.692 1.00 0.00 C ATOM 29 C SER A 3 -2.259 -6.454 3.659 1.00 0.00 C ATOM 30 O SER A 3 -1.813 -5.333 3.357 1.00 0.00 O ATOM 31 CB SER A 3 -0.956 -8.513 3.003 1.00 0.00 C ATOM 32 OG SER A 3 0.247 -7.825 2.569 1.00 0.00 O ATOM 0 H SER A 3 -1.117 -6.862 1.077 1.00 0.00 H new ATOM 0 HA SER A 3 -3.089 -8.189 2.831 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.907 -8.721 4.072 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.046 -9.473 2.495 1.00 0.00 H new ATOM 37 N HIS A 4 -2.857 -6.720 4.811 1.00 0.00 N ATOM 38 CA HIS A 4 -3.062 -5.755 5.882 1.00 0.00 C ATOM 39 C HIS A 4 -1.706 -5.209 6.359 1.00 0.00 C ATOM 40 O HIS A 4 -0.798 -5.977 6.679 1.00 0.00 O ATOM 41 CB HIS A 4 -3.824 -6.449 7.034 1.00 0.00 C ATOM 42 CG HIS A 4 -4.372 -5.544 8.109 1.00 0.00 C ATOM 43 ND1 HIS A 4 -4.452 -5.916 9.433 1.00 0.00 N ATOM 44 CD2 HIS A 4 -4.957 -4.320 8.035 1.00 0.00 C ATOM 45 CE1 HIS A 4 -5.056 -4.973 10.121 1.00 0.00 C ATOM 46 NE2 HIS A 4 -5.373 -3.993 9.298 1.00 0.00 N ATOM 0 H HIS A 4 -3.225 -7.645 5.034 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.653 -4.911 5.525 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -4.652 -7.013 6.606 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.155 -7.171 7.502 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.072 -3.717 7.146 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.258 -4.997 11.182 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.851 -3.131 9.560 1.00 0.00 H new ATOM 55 N TYR A 5 -1.577 -3.880 6.325 1.00 0.00 N ATOM 56 CA TYR A 5 -0.352 -3.142 6.705 1.00 0.00 C ATOM 57 C TYR A 5 0.764 -3.303 5.695 1.00 0.00 C ATOM 58 O TYR A 5 1.894 -2.893 5.931 1.00 0.00 O ATOM 59 CB TYR A 5 0.134 -3.421 8.138 1.00 0.00 C ATOM 60 CG TYR A 5 -0.661 -2.714 9.211 1.00 0.00 C ATOM 61 CD1 TYR A 5 -0.162 -1.569 9.826 1.00 0.00 C ATOM 62 CD2 TYR A 5 -1.896 -3.180 9.611 1.00 0.00 C ATOM 63 CE1 TYR A 5 -0.879 -0.917 10.813 1.00 0.00 C ATOM 64 CE2 TYR A 5 -2.617 -2.532 10.591 1.00 0.00 C ATOM 65 CZ TYR A 5 -2.108 -1.406 11.188 1.00 0.00 C ATOM 66 OH TYR A 5 -2.834 -0.771 12.177 1.00 0.00 O ATOM 0 H TYR A 5 -2.335 -3.266 6.027 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.652 -2.094 6.695 1.00 0.00 H new ATOM 0 HB2 TYR A 5 0.094 -4.495 8.320 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.179 -3.122 8.220 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.802 -1.183 9.527 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.305 -4.067 9.149 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.477 -0.032 11.285 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.583 -2.911 10.889 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.679 -1.246 12.318 1.00 0.00 H new ATOM 76 N GLY A 6 0.437 -3.870 4.570 1.00 0.00 N ATOM 77 CA GLY A 6 1.376 -3.975 3.510 1.00 0.00 C ATOM 78 C GLY A 6 1.034 -2.968 2.453 1.00 0.00 C ATOM 79 O GLY A 6 -0.076 -2.389 2.483 1.00 0.00 O ATOM 0 H GLY A 6 -0.481 -4.267 4.370 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.385 -3.801 3.883 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.360 -4.981 3.091 1.00 0.00 H new ATOM 83 N GLN A 7 1.950 -2.730 1.544 1.00 0.00 N ATOM 84 CA GLN A 7 1.709 -1.812 0.461 1.00 0.00 C ATOM 85 C GLN A 7 0.706 -2.439 -0.484 1.00 0.00 C ATOM 86 O GLN A 7 0.851 -3.593 -0.862 1.00 0.00 O ATOM 87 CB GLN A 7 3.012 -1.477 -0.264 1.00 0.00 C ATOM 88 CG GLN A 7 2.889 -0.394 -1.331 1.00 0.00 C ATOM 89 CD GLN A 7 4.239 -0.040 -1.923 1.00 0.00 C ATOM 90 OE1 GLN A 7 5.125 -0.878 -2.006 1.00 0.00 O ATOM 91 NE2 GLN A 7 4.414 1.186 -2.329 1.00 0.00 N ATOM 0 H GLN A 7 2.873 -3.163 1.535 1.00 0.00 H new ATOM 0 HA GLN A 7 1.307 -0.877 0.850 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.750 -1.160 0.473 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.396 -2.385 -0.730 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.222 -0.736 -2.122 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.437 0.497 -0.896 1.00 0.00 H new ATOM 0 HE21 GLN A 7 3.656 1.864 -2.247 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.309 1.468 -2.729 1.00 0.00 H new ATOM 100 N CYS A 8 -0.323 -1.708 -0.800 1.00 0.00 N ATOM 101 CA CYS A 8 -1.374 -2.211 -1.656 1.00 0.00 C ATOM 102 C CYS A 8 -1.386 -1.556 -3.020 1.00 0.00 C ATOM 103 O CYS A 8 -1.651 -2.201 -4.004 1.00 0.00 O ATOM 104 CB CYS A 8 -2.720 -2.010 -0.993 1.00 0.00 C ATOM 105 SG CYS A 8 -3.023 -0.278 -0.481 1.00 0.00 S ATOM 0 H CYS A 8 -0.463 -0.751 -0.477 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.176 -3.272 -1.805 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.506 -2.321 -1.681 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.787 -2.657 -0.119 1.00 0.00 H new ATOM 110 N GLY A 9 -1.088 -0.282 -3.088 1.00 0.00 N ATOM 111 CA GLY A 9 -1.211 0.380 -4.355 1.00 0.00 C ATOM 112 C GLY A 9 -0.618 1.739 -4.359 1.00 0.00 C ATOM 113 O GLY A 9 -1.328 2.734 -4.466 1.00 0.00 O ATOM 0 H GLY A 9 -0.770 0.297 -2.310 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.727 -0.224 -5.123 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.266 0.449 -4.622 1.00 0.00 H new ATOM 117 N GLY A 10 0.657 1.794 -4.167 1.00 0.00 N ATOM 118 CA GLY A 10 1.351 3.039 -4.244 1.00 0.00 C ATOM 119 C GLY A 10 2.123 3.077 -5.522 1.00 0.00 C ATOM 120 O GLY A 10 2.366 2.008 -6.108 1.00 0.00 O ATOM 0 H GLY A 10 1.244 0.988 -3.954 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.645 3.869 -4.204 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.023 3.151 -3.393 1.00 0.00 H new ATOM 124 N ILE A 11 2.496 4.253 -5.978 1.00 0.00 N ATOM 125 CA ILE A 11 3.267 4.374 -7.209 1.00 0.00 C ATOM 126 C ILE A 11 4.605 3.648 -7.053 1.00 0.00 C ATOM 127 O ILE A 11 5.430 4.016 -6.213 1.00 0.00 O ATOM 128 CB ILE A 11 3.541 5.849 -7.591 1.00 0.00 C ATOM 129 CG1 ILE A 11 2.234 6.646 -7.655 1.00 0.00 C ATOM 130 CG2 ILE A 11 4.262 5.905 -8.945 1.00 0.00 C ATOM 131 CD1 ILE A 11 2.435 8.126 -7.910 1.00 0.00 C ATOM 0 H ILE A 11 2.282 5.139 -5.521 1.00 0.00 H new ATOM 0 HA ILE A 11 2.673 3.924 -8.005 1.00 0.00 H new ATOM 0 HB ILE A 11 4.175 6.297 -6.825 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.605 6.233 -8.443 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.694 6.518 -6.717 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.454 6.944 -9.212 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.208 5.367 -8.876 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.637 5.443 -9.709 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.466 8.625 -7.942 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.037 8.555 -7.109 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.946 8.265 -8.863 1.00 0.00 H new ATOM 143 N GLY A 12 4.798 2.626 -7.838 1.00 0.00 N ATOM 144 CA GLY A 12 6.004 1.850 -7.765 1.00 0.00 C ATOM 145 C GLY A 12 5.743 0.436 -7.304 1.00 0.00 C ATOM 146 O GLY A 12 6.623 -0.420 -7.381 1.00 0.00 O ATOM 0 H GLY A 12 4.130 2.309 -8.541 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.481 1.829 -8.745 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.703 2.331 -7.081 1.00 0.00 H new ATOM 150 N TYR A 13 4.545 0.182 -6.815 1.00 0.00 N ATOM 151 CA TYR A 13 4.184 -1.146 -6.369 1.00 0.00 C ATOM 152 C TYR A 13 3.566 -1.911 -7.525 1.00 0.00 C ATOM 153 O TYR A 13 2.453 -1.603 -7.972 1.00 0.00 O ATOM 154 CB TYR A 13 3.233 -1.080 -5.161 1.00 0.00 C ATOM 155 CG TYR A 13 2.820 -2.430 -4.572 1.00 0.00 C ATOM 156 CD1 TYR A 13 1.502 -2.851 -4.624 1.00 0.00 C ATOM 157 CD2 TYR A 13 3.747 -3.267 -3.952 1.00 0.00 C ATOM 158 CE1 TYR A 13 1.110 -4.061 -4.076 1.00 0.00 C ATOM 159 CE2 TYR A 13 3.361 -4.485 -3.404 1.00 0.00 C ATOM 160 CZ TYR A 13 2.038 -4.874 -3.467 1.00 0.00 C ATOM 161 OH TYR A 13 1.637 -6.087 -2.925 1.00 0.00 O ATOM 0 H TYR A 13 3.806 0.879 -6.717 1.00 0.00 H new ATOM 0 HA TYR A 13 5.079 -1.673 -6.040 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.710 -0.492 -4.377 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.333 -0.543 -5.459 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.765 -2.223 -5.102 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.782 -2.964 -3.897 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.075 -4.367 -4.127 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.093 -5.124 -2.931 1.00 0.00 H new ATOM 0 HH TYR A 13 2.227 -6.800 -3.246 1.00 0.00 H new ATOM 171 N SER A 14 4.293 -2.879 -8.023 1.00 0.00 N ATOM 172 CA SER A 14 3.867 -3.670 -9.161 1.00 0.00 C ATOM 173 C SER A 14 3.126 -4.939 -8.718 1.00 0.00 C ATOM 174 O SER A 14 2.743 -5.786 -9.549 1.00 0.00 O ATOM 175 CB SER A 14 5.086 -4.005 -10.024 1.00 0.00 C ATOM 176 OG SER A 14 6.140 -4.577 -9.233 1.00 0.00 O ATOM 0 H SER A 14 5.204 -3.146 -7.651 1.00 0.00 H new ATOM 0 HA SER A 14 3.161 -3.089 -9.754 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.798 -4.703 -10.810 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.446 -3.102 -10.516 1.00 0.00 H new ATOM 0 HG SER A 14 6.906 -4.783 -9.809 1.00 0.00 H new ATOM 182 N GLY A 15 2.903 -5.052 -7.424 1.00 0.00 N ATOM 183 CA GLY A 15 2.219 -6.195 -6.882 1.00 0.00 C ATOM 184 C GLY A 15 0.713 -6.037 -6.925 1.00 0.00 C ATOM 185 O GLY A 15 0.207 -5.017 -7.408 1.00 0.00 O ATOM 0 H GLY A 15 3.189 -4.360 -6.731 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.505 -7.086 -7.441 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.537 -6.351 -5.851 1.00 0.00 H new ATOM 189 N PRO A 16 -0.013 -7.038 -6.427 1.00 0.00 N ATOM 190 CA PRO A 16 -1.489 -7.039 -6.333 1.00 0.00 C ATOM 191 C PRO A 16 -2.029 -5.823 -5.573 1.00 0.00 C ATOM 192 O PRO A 16 -1.674 -5.593 -4.421 1.00 0.00 O ATOM 193 CB PRO A 16 -1.763 -8.310 -5.518 1.00 0.00 C ATOM 194 CG PRO A 16 -0.454 -8.602 -4.864 1.00 0.00 C ATOM 195 CD PRO A 16 0.540 -8.283 -5.897 1.00 0.00 C ATOM 0 HA PRO A 16 -1.964 -7.004 -7.313 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.551 -8.151 -4.782 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.084 -9.133 -6.156 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -0.310 -7.994 -3.971 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -0.387 -9.645 -4.554 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.539 -8.149 -5.483 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.612 -9.061 -6.657 1.00 0.00 H new ATOM 203 N THR A 17 -2.875 -5.075 -6.215 1.00 0.00 N ATOM 204 CA THR A 17 -3.433 -3.880 -5.643 1.00 0.00 C ATOM 205 C THR A 17 -4.746 -4.144 -4.897 1.00 0.00 C ATOM 206 O THR A 17 -5.167 -3.344 -4.055 1.00 0.00 O ATOM 207 CB THR A 17 -3.641 -2.838 -6.751 1.00 0.00 C ATOM 208 OG1 THR A 17 -4.317 -3.462 -7.863 1.00 0.00 O ATOM 209 CG2 THR A 17 -2.308 -2.271 -7.222 1.00 0.00 C ATOM 0 H THR A 17 -3.202 -5.276 -7.160 1.00 0.00 H new ATOM 0 HA THR A 17 -2.728 -3.501 -4.904 1.00 0.00 H new ATOM 0 HB THR A 17 -4.242 -2.019 -6.354 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.455 -2.802 -8.574 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.483 -1.535 -8.007 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.799 -1.794 -6.384 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.687 -3.077 -7.612 1.00 0.00 H new ATOM 217 N VAL A 18 -5.393 -5.253 -5.203 1.00 0.00 N ATOM 218 CA VAL A 18 -6.649 -5.592 -4.550 1.00 0.00 C ATOM 219 C VAL A 18 -6.359 -6.281 -3.226 1.00 0.00 C ATOM 220 O VAL A 18 -5.612 -7.263 -3.182 1.00 0.00 O ATOM 221 CB VAL A 18 -7.548 -6.504 -5.437 1.00 0.00 C ATOM 222 CG1 VAL A 18 -8.860 -6.839 -4.729 1.00 0.00 C ATOM 223 CG2 VAL A 18 -7.834 -5.839 -6.772 1.00 0.00 C ATOM 0 H VAL A 18 -5.075 -5.932 -5.894 1.00 0.00 H new ATOM 0 HA VAL A 18 -7.197 -4.665 -4.381 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.005 -7.433 -5.614 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.468 -7.477 -5.371 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.647 -7.361 -3.796 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.403 -5.919 -4.514 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -8.463 -6.492 -7.376 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.349 -4.893 -6.604 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.896 -5.654 -7.295 1.00 0.00 H new ATOM 233 N CYS A 19 -6.932 -5.767 -2.173 1.00 0.00 N ATOM 234 CA CYS A 19 -6.732 -6.289 -0.836 1.00 0.00 C ATOM 235 C CYS A 19 -7.505 -7.566 -0.580 1.00 0.00 C ATOM 236 O CYS A 19 -8.332 -7.994 -1.391 1.00 0.00 O ATOM 237 CB CYS A 19 -7.122 -5.260 0.198 1.00 0.00 C ATOM 238 SG CYS A 19 -5.996 -3.869 0.346 1.00 0.00 S ATOM 0 H CYS A 19 -7.560 -4.964 -2.212 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.670 -6.521 -0.755 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.114 -4.881 -0.045 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.198 -5.752 1.168 1.00 0.00 H new ATOM 243 N ALA A 20 -7.218 -8.175 0.546 1.00 0.00 N ATOM 244 CA ALA A 20 -7.885 -9.370 0.980 1.00 0.00 C ATOM 245 C ALA A 20 -9.209 -9.016 1.661 1.00 0.00 C ATOM 246 O ALA A 20 -9.528 -7.821 1.857 1.00 0.00 O ATOM 247 CB ALA A 20 -6.981 -10.123 1.930 1.00 0.00 C ATOM 0 H ALA A 20 -6.502 -7.845 1.194 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.105 -10.002 0.119 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.481 -11.032 2.264 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.054 -10.385 1.420 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.755 -9.495 2.792 1.00 0.00 H new ATOM 253 N SER A 21 -9.952 -10.036 2.034 1.00 0.00 N ATOM 254 CA SER A 21 -11.241 -9.884 2.659 1.00 0.00 C ATOM 255 C SER A 21 -11.130 -9.159 4.007 1.00 0.00 C ATOM 256 O SER A 21 -10.427 -9.613 4.920 1.00 0.00 O ATOM 257 CB SER A 21 -11.843 -11.266 2.855 1.00 0.00 C ATOM 258 OG SER A 21 -11.820 -11.992 1.627 1.00 0.00 O ATOM 0 H SER A 21 -9.670 -11.008 1.908 1.00 0.00 H new ATOM 0 HA SER A 21 -11.880 -9.277 2.017 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.285 -11.809 3.617 1.00 0.00 H new ATOM 0 HB3 SER A 21 -12.868 -11.177 3.214 1.00 0.00 H new ATOM 0 HG SER A 21 -12.208 -12.881 1.765 1.00 0.00 H new ATOM 264 N GLY A 22 -11.786 -8.027 4.105 1.00 0.00 N ATOM 265 CA GLY A 22 -11.818 -7.293 5.344 1.00 0.00 C ATOM 266 C GLY A 22 -10.798 -6.185 5.412 1.00 0.00 C ATOM 267 O GLY A 22 -10.656 -5.543 6.445 1.00 0.00 O ATOM 0 H GLY A 22 -12.305 -7.595 3.340 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.813 -6.869 5.481 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.649 -7.983 6.171 1.00 0.00 H new ATOM 271 N THR A 23 -10.108 -5.937 4.323 1.00 0.00 N ATOM 272 CA THR A 23 -9.086 -4.899 4.286 1.00 0.00 C ATOM 273 C THR A 23 -9.262 -3.987 3.060 1.00 0.00 C ATOM 274 O THR A 23 -9.799 -4.429 2.030 1.00 0.00 O ATOM 275 CB THR A 23 -7.676 -5.537 4.332 1.00 0.00 C ATOM 276 OG1 THR A 23 -7.644 -6.734 3.515 1.00 0.00 O ATOM 277 CG2 THR A 23 -7.295 -5.894 5.754 1.00 0.00 C ATOM 0 H THR A 23 -10.232 -6.439 3.444 1.00 0.00 H new ATOM 0 HA THR A 23 -9.199 -4.268 5.167 1.00 0.00 H new ATOM 0 HB THR A 23 -6.962 -4.810 3.945 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.425 -6.747 2.924 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.301 -6.341 5.763 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.293 -4.993 6.367 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.016 -6.605 6.156 1.00 0.00 H new ATOM 285 N THR A 24 -8.848 -2.729 3.175 1.00 0.00 N ATOM 286 CA THR A 24 -8.999 -1.763 2.091 1.00 0.00 C ATOM 287 C THR A 24 -7.695 -1.039 1.800 1.00 0.00 C ATOM 288 O THR A 24 -6.929 -0.744 2.710 1.00 0.00 O ATOM 289 CB THR A 24 -10.089 -0.724 2.416 1.00 0.00 C ATOM 290 OG1 THR A 24 -9.887 -0.168 3.740 1.00 0.00 O ATOM 291 CG2 THR A 24 -11.476 -1.329 2.308 1.00 0.00 C ATOM 0 H THR A 24 -8.403 -2.353 4.012 1.00 0.00 H new ATOM 0 HA THR A 24 -9.293 -2.330 1.208 1.00 0.00 H new ATOM 0 HB THR A 24 -10.011 0.078 1.682 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.005 -0.434 4.075 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.223 -0.571 2.543 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.636 -1.693 1.293 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.567 -2.158 3.010 1.00 0.00 H new ATOM 299 N CYS A 25 -7.448 -0.746 0.549 1.00 0.00 N ATOM 300 CA CYS A 25 -6.231 -0.074 0.164 1.00 0.00 C ATOM 301 C CYS A 25 -6.354 1.412 0.443 1.00 0.00 C ATOM 302 O CYS A 25 -7.111 2.126 -0.229 1.00 0.00 O ATOM 303 CB CYS A 25 -5.918 -0.316 -1.314 1.00 0.00 C ATOM 304 SG CYS A 25 -4.342 0.414 -1.859 1.00 0.00 S ATOM 0 H CYS A 25 -8.076 -0.963 -0.225 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.408 -0.480 0.752 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.894 -1.390 -1.500 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.726 0.094 -1.919 1.00 0.00 H new ATOM 309 N GLN A 26 -5.658 1.871 1.445 1.00 0.00 N ATOM 310 CA GLN A 26 -5.703 3.239 1.817 1.00 0.00 C ATOM 311 C GLN A 26 -4.408 3.929 1.444 1.00 0.00 C ATOM 312 O GLN A 26 -3.322 3.571 1.922 1.00 0.00 O ATOM 313 CB GLN A 26 -6.026 3.377 3.297 1.00 0.00 C ATOM 314 CG GLN A 26 -7.418 2.861 3.644 1.00 0.00 C ATOM 315 CD GLN A 26 -7.771 2.988 5.109 1.00 0.00 C ATOM 316 OE1 GLN A 26 -7.309 3.895 5.811 1.00 0.00 O ATOM 317 NE2 GLN A 26 -8.590 2.085 5.581 1.00 0.00 N ATOM 0 H GLN A 26 -5.044 1.297 2.023 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.503 3.734 1.267 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.284 2.830 3.879 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.949 4.425 3.586 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.155 3.407 3.054 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.489 1.813 3.353 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.949 1.353 4.969 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.870 2.113 6.561 1.00 0.00 H new ATOM 326 N VAL A 27 -4.520 4.874 0.556 1.00 0.00 N ATOM 327 CA VAL A 27 -3.392 5.633 0.083 1.00 0.00 C ATOM 328 C VAL A 27 -2.975 6.628 1.157 1.00 0.00 C ATOM 329 O VAL A 27 -3.701 7.592 1.435 1.00 0.00 O ATOM 330 CB VAL A 27 -3.736 6.389 -1.237 1.00 0.00 C ATOM 331 CG1 VAL A 27 -2.550 7.202 -1.736 1.00 0.00 C ATOM 332 CG2 VAL A 27 -4.193 5.412 -2.313 1.00 0.00 C ATOM 0 H VAL A 27 -5.408 5.145 0.133 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.572 4.947 -0.128 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.551 7.079 -1.018 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.823 7.716 -2.657 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.268 7.936 -0.981 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.708 6.537 -1.928 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.428 5.960 -3.226 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.397 4.695 -2.515 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -5.081 4.881 -1.969 1.00 0.00 H new ATOM 342 N LEU A 28 -1.845 6.378 1.779 1.00 0.00 N ATOM 343 CA LEU A 28 -1.343 7.248 2.825 1.00 0.00 C ATOM 344 C LEU A 28 -0.568 8.367 2.169 1.00 0.00 C ATOM 345 O LEU A 28 -0.815 9.552 2.402 1.00 0.00 O ATOM 346 CB LEU A 28 -0.423 6.473 3.791 1.00 0.00 C ATOM 347 CG LEU A 28 -1.012 5.216 4.455 1.00 0.00 C ATOM 348 CD1 LEU A 28 -0.009 4.599 5.404 1.00 0.00 C ATOM 349 CD2 LEU A 28 -2.283 5.532 5.199 1.00 0.00 C ATOM 0 H LEU A 28 -1.251 5.574 1.578 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.178 7.644 3.404 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.473 6.180 3.244 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.106 7.156 4.579 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.244 4.505 3.662 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.442 3.711 5.865 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.889 4.320 4.853 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.250 5.320 6.179 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.673 4.622 5.656 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.077 6.269 5.975 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.021 5.934 4.505 1.00 0.00 H new ATOM 361 N ASN A 29 0.321 7.978 1.309 1.00 0.00 N ATOM 362 CA ASN A 29 1.163 8.871 0.561 1.00 0.00 C ATOM 363 C ASN A 29 1.040 8.439 -0.883 1.00 0.00 C ATOM 364 O ASN A 29 0.527 7.359 -1.119 1.00 0.00 O ATOM 365 CB ASN A 29 2.624 8.759 1.037 1.00 0.00 C ATOM 366 CG ASN A 29 2.850 9.219 2.464 1.00 0.00 C ATOM 367 OD1 ASN A 29 2.169 10.117 2.969 1.00 0.00 O ATOM 368 ND2 ASN A 29 3.797 8.621 3.131 1.00 0.00 N ATOM 0 H ASN A 29 0.490 6.994 1.098 1.00 0.00 H new ATOM 0 HA ASN A 29 0.865 9.911 0.694 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.945 7.721 0.946 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.257 9.348 0.373 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.991 8.892 4.095 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.344 7.882 2.689 1.00 0.00 H new ATOM 375 N PRO A 30 1.489 9.230 -1.878 1.00 0.00 N ATOM 376 CA PRO A 30 1.320 8.843 -3.275 1.00 0.00 C ATOM 377 C PRO A 30 2.070 7.558 -3.629 1.00 0.00 C ATOM 378 O PRO A 30 1.611 6.762 -4.453 1.00 0.00 O ATOM 379 CB PRO A 30 1.855 10.010 -4.093 1.00 0.00 C ATOM 380 CG PRO A 30 2.330 11.054 -3.131 1.00 0.00 C ATOM 381 CD PRO A 30 2.169 10.530 -1.728 1.00 0.00 C ATOM 0 HA PRO A 30 0.271 8.633 -3.481 1.00 0.00 H new ATOM 0 HB2 PRO A 30 2.671 9.684 -4.738 1.00 0.00 H new ATOM 0 HB3 PRO A 30 1.077 10.412 -4.742 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.374 11.299 -3.325 1.00 0.00 H new ATOM 0 HG3 PRO A 30 1.758 11.973 -3.259 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.135 10.415 -1.237 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.581 11.214 -1.117 1.00 0.00 H new ATOM 389 N TYR A 31 3.210 7.338 -3.013 1.00 0.00 N ATOM 390 CA TYR A 31 3.945 6.146 -3.320 1.00 0.00 C ATOM 391 C TYR A 31 3.685 5.066 -2.278 1.00 0.00 C ATOM 392 O TYR A 31 3.770 3.879 -2.578 1.00 0.00 O ATOM 393 CB TYR A 31 5.451 6.444 -3.453 1.00 0.00 C ATOM 394 CG TYR A 31 5.803 7.404 -4.592 1.00 0.00 C ATOM 395 CD1 TYR A 31 6.348 6.932 -5.771 1.00 0.00 C ATOM 396 CD2 TYR A 31 5.581 8.774 -4.483 1.00 0.00 C ATOM 397 CE1 TYR A 31 6.661 7.783 -6.807 1.00 0.00 C ATOM 398 CE2 TYR A 31 5.891 9.632 -5.515 1.00 0.00 C ATOM 399 CZ TYR A 31 6.432 9.132 -6.674 1.00 0.00 C ATOM 400 OH TYR A 31 6.741 9.985 -7.713 1.00 0.00 O ATOM 0 H TYR A 31 3.633 7.952 -2.317 1.00 0.00 H new ATOM 0 HA TYR A 31 3.597 5.772 -4.283 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.811 6.865 -2.514 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.983 5.505 -3.606 1.00 0.00 H new ATOM 0 HD1 TYR A 31 6.532 5.874 -5.882 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.158 9.171 -3.572 1.00 0.00 H new ATOM 0 HE1 TYR A 31 7.085 7.392 -7.720 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.710 10.692 -5.413 1.00 0.00 H new ATOM 0 HH TYR A 31 6.517 10.905 -7.459 1.00 0.00 H new ATOM 410 N TYR A 32 3.341 5.450 -1.066 1.00 0.00 N ATOM 411 CA TYR A 32 2.997 4.452 -0.083 1.00 0.00 C ATOM 412 C TYR A 32 1.495 4.368 0.181 1.00 0.00 C ATOM 413 O TYR A 32 0.895 5.284 0.763 1.00 0.00 O ATOM 414 CB TYR A 32 3.777 4.598 1.219 1.00 0.00 C ATOM 415 CG TYR A 32 3.552 3.417 2.135 1.00 0.00 C ATOM 416 CD1 TYR A 32 4.092 2.180 1.819 1.00 0.00 C ATOM 417 CD2 TYR A 32 2.782 3.521 3.286 1.00 0.00 C ATOM 418 CE1 TYR A 32 3.878 1.083 2.614 1.00 0.00 C ATOM 419 CE2 TYR A 32 2.566 2.422 4.097 1.00 0.00 C ATOM 420 CZ TYR A 32 3.116 1.200 3.749 1.00 0.00 C ATOM 421 OH TYR A 32 2.902 0.091 4.538 1.00 0.00 O ATOM 0 H TYR A 32 3.293 6.418 -0.747 1.00 0.00 H new ATOM 0 HA TYR A 32 3.299 3.505 -0.529 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.840 4.692 0.999 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.474 5.515 1.725 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.694 2.078 0.928 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.346 4.473 3.551 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.308 0.129 2.347 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.973 2.516 4.995 1.00 0.00 H new ATOM 0 HH TYR A 32 3.670 -0.514 4.467 1.00 0.00 H new ATOM 431 N SER A 33 0.919 3.267 -0.170 1.00 0.00 N ATOM 432 CA SER A 33 -0.462 3.013 0.123 1.00 0.00 C ATOM 433 C SER A 33 -0.510 1.738 0.922 1.00 0.00 C ATOM 434 O SER A 33 0.118 0.751 0.528 1.00 0.00 O ATOM 435 CB SER A 33 -1.261 2.886 -1.166 1.00 0.00 C ATOM 436 OG SER A 33 -1.047 4.019 -1.986 1.00 0.00 O ATOM 0 H SER A 33 1.389 2.512 -0.670 1.00 0.00 H new ATOM 0 HA SER A 33 -0.904 3.833 0.689 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.966 1.982 -1.698 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.322 2.789 -0.937 1.00 0.00 H new ATOM 0 HG SER A 33 -1.170 3.771 -2.926 1.00 0.00 H new ATOM 442 N GLN A 34 -1.219 1.747 2.011 1.00 0.00 N ATOM 443 CA GLN A 34 -1.228 0.641 2.927 1.00 0.00 C ATOM 444 C GLN A 34 -2.620 0.059 3.025 1.00 0.00 C ATOM 445 O GLN A 34 -3.606 0.795 3.027 1.00 0.00 O ATOM 446 CB GLN A 34 -0.741 1.125 4.289 1.00 0.00 C ATOM 447 CG GLN A 34 -0.674 0.062 5.358 1.00 0.00 C ATOM 448 CD GLN A 34 -0.048 0.571 6.636 1.00 0.00 C ATOM 449 OE1 GLN A 34 -0.726 1.086 7.524 1.00 0.00 O ATOM 450 NE2 GLN A 34 1.239 0.450 6.736 1.00 0.00 N ATOM 0 H GLN A 34 -1.813 2.527 2.293 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.562 -0.145 2.569 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.251 1.561 4.169 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.401 1.922 4.632 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.680 -0.302 5.569 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.099 -0.787 4.988 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.771 0.018 5.981 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.720 0.787 7.570 1.00 0.00 H new ATOM 459 N CYS A 35 -2.713 -1.242 3.061 1.00 0.00 N ATOM 460 CA CYS A 35 -4.000 -1.860 3.171 1.00 0.00 C ATOM 461 C CYS A 35 -4.421 -1.926 4.623 1.00 0.00 C ATOM 462 O CYS A 35 -3.777 -2.591 5.448 1.00 0.00 O ATOM 463 CB CYS A 35 -4.029 -3.244 2.560 1.00 0.00 C ATOM 464 SG CYS A 35 -5.696 -3.871 2.343 1.00 0.00 S ATOM 0 H CYS A 35 -1.923 -1.885 3.016 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.703 -1.244 2.611 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.525 -3.221 1.594 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.468 -3.929 3.195 1.00 0.00 H new ATOM 469 N LEU A 36 -5.462 -1.237 4.930 1.00 0.00 N ATOM 470 CA LEU A 36 -5.996 -1.173 6.243 1.00 0.00 C ATOM 471 C LEU A 36 -7.397 -1.718 6.213 1.00 0.00 C ATOM 472 O LEU A 36 -7.623 -2.773 6.786 1.00 0.00 O ATOM 473 CB LEU A 36 -5.945 0.256 6.786 1.00 0.00 C ATOM 474 CG LEU A 36 -4.540 0.849 6.958 1.00 0.00 C ATOM 475 CD1 LEU A 36 -4.614 2.284 7.444 1.00 0.00 C ATOM 476 CD2 LEU A 36 -3.718 0.008 7.923 1.00 0.00 C ATOM 477 OXT LEU A 36 -8.262 -1.143 5.512 1.00 0.00 O ATOM 0 H LEU A 36 -5.983 -0.683 4.250 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.396 -1.779 6.922 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.513 0.901 6.115 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.450 0.277 7.752 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.050 0.841 5.984 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.606 2.682 7.558 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.162 2.886 6.719 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.128 2.317 8.405 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.725 0.445 8.032 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.211 -0.018 8.895 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.628 -1.007 7.535 1.00 0.00 H new TER 489 LEU A 36 HETATM 490 C1 MAN A 101 1.349 -8.665 2.429 1.00 0.00 C HETATM 491 C2 MAN A 101 2.604 -7.820 2.094 1.00 0.00 C HETATM 492 C3 MAN A 101 2.755 -7.578 0.578 1.00 0.00 C HETATM 493 C4 MAN A 101 1.415 -7.719 -0.190 1.00 0.00 C HETATM 494 C5 MAN A 101 0.719 -9.083 0.125 1.00 0.00 C HETATM 495 C6 MAN A 101 0.932 -10.142 -0.945 1.00 0.00 C HETATM 496 O2 MAN A 101 3.739 -8.569 2.485 1.00 0.00 O HETATM 497 O3 MAN A 101 3.755 -8.466 0.088 1.00 0.00 O HETATM 498 O4 MAN A 101 0.537 -6.636 0.101 1.00 0.00 O HETATM 499 O5 MAN A 101 1.175 -9.643 1.403 1.00 0.00 O HETATM 500 O6 MAN A 101 2.311 -10.506 -1.057 1.00 0.00 O HETATM 0 HO6 MAN A 101 2.414 -11.189 -1.752 1.00 0.00 H new HETATM 0 HO4 MAN A 101 0.876 -5.818 -0.319 1.00 0.00 H new HETATM 0 HO3 MAN A 101 3.327 -9.220 -0.370 1.00 0.00 H new HETATM 0 HO2 MAN A 101 4.341 -8.675 1.719 1.00 0.00 H new HETATM 0 H62 MAN A 101 0.340 -11.026 -0.707 1.00 0.00 H new HETATM 0 H61 MAN A 101 0.574 -9.768 -1.904 1.00 0.00 H new HETATM 0 H5 MAN A 101 -0.343 -8.839 0.166 1.00 0.00 H new HETATM 0 H4 MAN A 101 1.648 -7.694 -1.254 1.00 0.00 H new HETATM 0 H3 MAN A 101 3.063 -6.546 0.408 1.00 0.00 H new HETATM 0 H2 MAN A 101 2.510 -6.862 2.606 1.00 0.00 H new