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 180:sc= 0.602 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.581 K(o=0.02,f=-2.4!) USER MOD Set 2.1: A 21 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 101 MAN O6 : rot -150:sc= 0.944 USER MOD Set 3.1: A 2 GLN : amide:sc= -1.26 X(o=-1.5,f=-1.5) USER MOD Set 3.2: A 13 TYR OH : rot 180:sc= -0.225 USER MOD Single : A 1 THR N :NH3+ -133:sc= 0.202 (180deg=-0.153) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -1.1 K(o=-1.1,f=-0.4) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.0496 X(o=-0.05,f=-0.5) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0427 USER MOD Single : A 23 THR OG1 : rot -44:sc= -0.261 USER MOD Single : A 24 THR OG1 : rot 10:sc= 1.16 USER MOD Single : A 26 GLN : amide:sc= -0.0404 K(o=-0.04,f=-1) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -170:sc= 0 USER MOD Single : A 101 MAN O2 : rot 156:sc= 0.165 USER MOD Single : A 101 MAN O3 : rot 153:sc= 0.207 USER MOD Single : A 101 MAN O4 : rot 160:sc= 0.0427 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.411 7.576 -2.023 1.00 0.00 N ATOM 2 CA THR A 1 -7.329 6.720 -2.458 1.00 0.00 C ATOM 3 C THR A 1 -6.160 6.918 -1.528 1.00 0.00 C ATOM 4 O THR A 1 -6.257 7.685 -0.567 1.00 0.00 O ATOM 5 CB THR A 1 -6.862 7.107 -3.876 1.00 0.00 C ATOM 6 OG1 THR A 1 -6.563 8.550 -3.896 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.956 6.775 -4.894 1.00 0.00 C ATOM 0 H1 THR A 1 -9.297 7.031 -1.999 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.204 7.941 -1.072 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.512 8.372 -2.685 1.00 0.00 H new ATOM 0 HA THR A 1 -7.679 5.688 -2.456 1.00 0.00 H new ATOM 0 HB THR A 1 -5.966 6.545 -4.141 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.619 7.051 -5.893 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.168 5.706 -4.865 1.00 0.00 H new ATOM 0 HG23 THR A 1 -8.861 7.331 -4.650 1.00 0.00 H new ATOM 16 N GLN A 2 -5.086 6.219 -1.775 1.00 0.00 N ATOM 17 CA GLN A 2 -3.872 6.463 -1.076 1.00 0.00 C ATOM 18 C GLN A 2 -2.912 7.110 -2.067 1.00 0.00 C ATOM 19 O GLN A 2 -2.897 6.737 -3.247 1.00 0.00 O ATOM 20 CB GLN A 2 -3.279 5.176 -0.508 1.00 0.00 C ATOM 21 CG GLN A 2 -2.133 5.451 0.446 1.00 0.00 C ATOM 22 CD GLN A 2 -2.581 6.219 1.680 1.00 0.00 C ATOM 23 OE1 GLN A 2 -1.837 7.027 2.221 1.00 0.00 O ATOM 24 NE2 GLN A 2 -3.770 5.937 2.168 1.00 0.00 N ATOM 0 H GLN A 2 -5.036 5.469 -2.465 1.00 0.00 H new ATOM 0 HA GLN A 2 -4.054 7.117 -0.223 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.057 4.617 0.012 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -2.927 4.547 -1.326 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -1.683 4.506 0.752 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.360 6.019 -0.072 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.368 5.259 1.695 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -4.094 6.396 3.019 1.00 0.00 H new ATOM 33 N SER A 3 -2.159 8.078 -1.616 1.00 0.00 N ATOM 34 CA SER A 3 -1.259 8.803 -2.479 1.00 0.00 C ATOM 35 C SER A 3 0.038 8.020 -2.727 1.00 0.00 C ATOM 36 O SER A 3 0.348 7.048 -2.014 1.00 0.00 O ATOM 37 CB SER A 3 -0.927 10.144 -1.839 1.00 0.00 C ATOM 38 OG SER A 3 -2.112 10.854 -1.489 1.00 0.00 O ATOM 0 H SER A 3 -2.151 8.387 -0.644 1.00 0.00 H new ATOM 0 HA SER A 3 -1.751 8.951 -3.440 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.319 9.985 -0.949 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.332 10.742 -2.529 1.00 0.00 H new ATOM 0 HG SER A 3 -1.871 11.711 -1.078 1.00 0.00 H new ATOM 44 N HIS A 4 0.770 8.435 -3.748 1.00 0.00 N ATOM 45 CA HIS A 4 2.075 7.876 -4.065 1.00 0.00 C ATOM 46 C HIS A 4 3.006 8.183 -2.884 1.00 0.00 C ATOM 47 O HIS A 4 3.077 9.325 -2.452 1.00 0.00 O ATOM 48 CB HIS A 4 2.586 8.525 -5.364 1.00 0.00 C ATOM 49 CG HIS A 4 3.829 7.922 -5.969 1.00 0.00 C ATOM 50 ND1 HIS A 4 4.910 8.671 -6.360 1.00 0.00 N ATOM 51 CD2 HIS A 4 4.111 6.655 -6.336 1.00 0.00 C ATOM 52 CE1 HIS A 4 5.794 7.893 -6.944 1.00 0.00 C ATOM 53 NE2 HIS A 4 5.334 6.663 -6.940 1.00 0.00 N ATOM 0 H HIS A 4 0.474 9.175 -4.385 1.00 0.00 H new ATOM 0 HA HIS A 4 2.031 6.798 -4.219 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.788 8.480 -6.106 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.779 9.580 -5.167 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.482 5.791 -6.180 1.00 0.00 H new ATOM 0 HE1 HIS A 4 6.739 8.212 -7.357 1.00 0.00 H new ATOM 0 HE2 HIS A 4 5.812 5.848 -7.325 1.00 0.00 H new ATOM 62 N TYR A 5 3.666 7.149 -2.364 1.00 0.00 N ATOM 63 CA TYR A 5 4.510 7.214 -1.144 1.00 0.00 C ATOM 64 C TYR A 5 3.687 7.206 0.126 1.00 0.00 C ATOM 65 O TYR A 5 4.205 7.445 1.217 1.00 0.00 O ATOM 66 CB TYR A 5 5.531 8.364 -1.127 1.00 0.00 C ATOM 67 CG TYR A 5 6.713 8.146 -2.018 1.00 0.00 C ATOM 68 CD1 TYR A 5 6.719 8.589 -3.324 1.00 0.00 C ATOM 69 CD2 TYR A 5 7.836 7.488 -1.542 1.00 0.00 C ATOM 70 CE1 TYR A 5 7.809 8.381 -4.135 1.00 0.00 C ATOM 71 CE2 TYR A 5 8.928 7.278 -2.346 1.00 0.00 C ATOM 72 CZ TYR A 5 8.906 7.725 -3.640 1.00 0.00 C ATOM 73 OH TYR A 5 9.980 7.511 -4.443 1.00 0.00 O ATOM 0 H TYR A 5 3.636 6.218 -2.779 1.00 0.00 H new ATOM 0 HA TYR A 5 5.098 6.297 -1.182 1.00 0.00 H new ATOM 0 HB2 TYR A 5 5.030 9.285 -1.425 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.882 8.509 -0.105 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.855 9.106 -3.715 1.00 0.00 H new ATOM 0 HD2 TYR A 5 7.852 7.135 -0.522 1.00 0.00 H new ATOM 0 HE1 TYR A 5 7.801 8.732 -5.156 1.00 0.00 H new ATOM 0 HE2 TYR A 5 9.797 6.765 -1.962 1.00 0.00 H new ATOM 0 HH TYR A 5 10.674 7.035 -3.941 1.00 0.00 H new ATOM 83 N GLY A 6 2.425 6.904 -0.011 1.00 0.00 N ATOM 84 CA GLY A 6 1.579 6.760 1.127 1.00 0.00 C ATOM 85 C GLY A 6 1.398 5.306 1.442 1.00 0.00 C ATOM 86 O GLY A 6 1.611 4.446 0.560 1.00 0.00 O ATOM 0 H GLY A 6 1.964 6.753 -0.908 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.014 7.276 1.983 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.611 7.223 0.934 1.00 0.00 H new ATOM 90 N GLN A 7 1.019 5.010 2.657 1.00 0.00 N ATOM 91 CA GLN A 7 0.821 3.643 3.071 1.00 0.00 C ATOM 92 C GLN A 7 -0.542 3.141 2.613 1.00 0.00 C ATOM 93 O GLN A 7 -1.572 3.496 3.192 1.00 0.00 O ATOM 94 CB GLN A 7 0.993 3.487 4.593 1.00 0.00 C ATOM 95 CG GLN A 7 0.677 2.087 5.116 1.00 0.00 C ATOM 96 CD GLN A 7 0.914 1.935 6.603 1.00 0.00 C ATOM 97 OE1 GLN A 7 1.794 2.557 7.174 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.109 1.131 7.240 1.00 0.00 N ATOM 0 H GLN A 7 0.840 5.703 3.384 1.00 0.00 H new ATOM 0 HA GLN A 7 1.587 3.030 2.596 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.019 3.740 4.860 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.347 4.206 5.096 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.364 1.851 4.895 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.289 1.360 4.582 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.616 0.626 6.730 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.205 1.007 8.248 1.00 0.00 H new ATOM 107 N CYS A 8 -0.531 2.352 1.547 1.00 0.00 N ATOM 108 CA CYS A 8 -1.744 1.774 0.980 1.00 0.00 C ATOM 109 C CYS A 8 -2.370 0.813 1.941 1.00 0.00 C ATOM 110 O CYS A 8 -3.568 0.801 2.118 1.00 0.00 O ATOM 111 CB CYS A 8 -1.446 1.088 -0.353 1.00 0.00 C ATOM 112 SG CYS A 8 0.014 -0.014 -0.321 1.00 0.00 S ATOM 0 H CYS A 8 0.321 2.094 1.049 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.452 2.582 0.795 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.319 0.508 -0.653 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.294 1.852 -1.116 1.00 0.00 H new ATOM 117 N GLY A 9 -1.557 0.011 2.570 1.00 0.00 N ATOM 118 CA GLY A 9 -2.081 -0.866 3.536 1.00 0.00 C ATOM 119 C GLY A 9 -1.384 -2.166 3.595 1.00 0.00 C ATOM 120 O GLY A 9 -1.404 -2.936 2.639 1.00 0.00 O ATOM 0 H GLY A 9 -0.549 -0.042 2.424 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.026 -0.389 4.515 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.136 -1.038 3.324 1.00 0.00 H new ATOM 124 N GLY A 10 -0.712 -2.384 4.679 1.00 0.00 N ATOM 125 CA GLY A 10 -0.128 -3.651 4.940 1.00 0.00 C ATOM 126 C GLY A 10 -1.021 -4.406 5.882 1.00 0.00 C ATOM 127 O GLY A 10 -2.203 -4.040 6.042 1.00 0.00 O ATOM 0 H GLY A 10 -0.555 -1.686 5.406 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.001 -4.207 4.011 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.863 -3.528 5.376 1.00 0.00 H new ATOM 131 N ILE A 11 -0.491 -5.412 6.522 1.00 0.00 N ATOM 132 CA ILE A 11 -1.252 -6.190 7.488 1.00 0.00 C ATOM 133 C ILE A 11 -1.705 -5.284 8.650 1.00 0.00 C ATOM 134 O ILE A 11 -0.878 -4.675 9.333 1.00 0.00 O ATOM 135 CB ILE A 11 -0.406 -7.371 8.039 1.00 0.00 C ATOM 136 CG1 ILE A 11 0.082 -8.260 6.880 1.00 0.00 C ATOM 137 CG2 ILE A 11 -1.224 -8.195 9.040 1.00 0.00 C ATOM 138 CD1 ILE A 11 1.023 -9.370 7.297 1.00 0.00 C ATOM 0 H ILE A 11 0.473 -5.722 6.397 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.128 -6.600 6.985 1.00 0.00 H new ATOM 0 HB ILE A 11 0.463 -6.966 8.558 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.784 -8.701 6.387 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.584 -7.633 6.143 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.616 -9.018 9.416 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.529 -7.559 9.871 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.109 -8.594 8.545 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.317 -9.946 6.420 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.910 -8.940 7.762 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.521 -10.024 8.009 1.00 0.00 H new ATOM 150 N GLY A 12 -3.001 -5.149 8.817 1.00 0.00 N ATOM 151 CA GLY A 12 -3.534 -4.345 9.895 1.00 0.00 C ATOM 152 C GLY A 12 -4.168 -3.059 9.408 1.00 0.00 C ATOM 153 O GLY A 12 -4.804 -2.336 10.181 1.00 0.00 O ATOM 0 H GLY A 12 -3.705 -5.585 8.221 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.276 -4.926 10.443 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.733 -4.108 10.596 1.00 0.00 H new ATOM 157 N TYR A 13 -4.007 -2.767 8.143 1.00 0.00 N ATOM 158 CA TYR A 13 -4.574 -1.568 7.548 1.00 0.00 C ATOM 159 C TYR A 13 -5.758 -1.993 6.679 1.00 0.00 C ATOM 160 O TYR A 13 -5.629 -2.916 5.867 1.00 0.00 O ATOM 161 CB TYR A 13 -3.492 -0.895 6.694 1.00 0.00 C ATOM 162 CG TYR A 13 -3.804 0.495 6.141 1.00 0.00 C ATOM 163 CD1 TYR A 13 -4.770 0.696 5.162 1.00 0.00 C ATOM 164 CD2 TYR A 13 -3.081 1.593 6.566 1.00 0.00 C ATOM 165 CE1 TYR A 13 -5.002 1.950 4.634 1.00 0.00 C ATOM 166 CE2 TYR A 13 -3.311 2.847 6.049 1.00 0.00 C ATOM 167 CZ TYR A 13 -4.271 3.019 5.084 1.00 0.00 C ATOM 168 OH TYR A 13 -4.480 4.267 4.549 1.00 0.00 O ATOM 0 H TYR A 13 -3.481 -3.348 7.491 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.914 -0.864 8.307 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.584 -0.824 7.293 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.269 -1.551 5.853 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.349 -0.144 4.808 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.319 1.464 7.320 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.754 2.088 3.872 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.738 3.692 6.401 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.881 4.912 4.979 1.00 0.00 H new ATOM 178 N SER A 14 -6.894 -1.359 6.845 1.00 0.00 N ATOM 179 CA SER A 14 -8.070 -1.745 6.086 1.00 0.00 C ATOM 180 C SER A 14 -8.772 -0.556 5.420 1.00 0.00 C ATOM 181 O SER A 14 -9.817 -0.732 4.777 1.00 0.00 O ATOM 182 CB SER A 14 -9.022 -2.501 7.001 1.00 0.00 C ATOM 183 OG SER A 14 -9.184 -1.801 8.224 1.00 0.00 O ATOM 0 H SER A 14 -7.034 -0.581 7.490 1.00 0.00 H new ATOM 0 HA SER A 14 -7.746 -2.390 5.269 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.989 -2.622 6.512 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.635 -3.501 7.194 1.00 0.00 H new ATOM 0 HG SER A 14 -9.800 -2.295 8.805 1.00 0.00 H new ATOM 189 N GLY A 15 -8.194 0.628 5.546 1.00 0.00 N ATOM 190 CA GLY A 15 -8.799 1.832 4.993 1.00 0.00 C ATOM 191 C GLY A 15 -8.558 2.004 3.493 1.00 0.00 C ATOM 192 O GLY A 15 -8.793 1.065 2.712 1.00 0.00 O ATOM 0 H GLY A 15 -7.307 0.782 6.026 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.873 1.808 5.180 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.404 2.701 5.518 1.00 0.00 H new ATOM 196 N PRO A 16 -8.127 3.205 3.048 1.00 0.00 N ATOM 197 CA PRO A 16 -7.842 3.472 1.639 1.00 0.00 C ATOM 198 C PRO A 16 -6.637 2.676 1.123 1.00 0.00 C ATOM 199 O PRO A 16 -5.489 3.136 1.177 1.00 0.00 O ATOM 200 CB PRO A 16 -7.578 4.983 1.580 1.00 0.00 C ATOM 201 CG PRO A 16 -7.200 5.360 2.971 1.00 0.00 C ATOM 202 CD PRO A 16 -7.912 4.396 3.883 1.00 0.00 C ATOM 0 HA PRO A 16 -8.670 3.165 1.000 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.779 5.217 0.876 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.463 5.526 1.250 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -6.121 5.300 3.110 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.493 6.387 3.188 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -7.313 4.163 4.763 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -8.856 4.808 4.240 1.00 0.00 H new ATOM 210 N THR A 17 -6.921 1.484 0.661 1.00 0.00 N ATOM 211 CA THR A 17 -5.931 0.556 0.178 1.00 0.00 C ATOM 212 C THR A 17 -5.753 0.693 -1.336 1.00 0.00 C ATOM 213 O THR A 17 -4.774 0.195 -1.924 1.00 0.00 O ATOM 214 CB THR A 17 -6.344 -0.889 0.559 1.00 0.00 C ATOM 215 OG1 THR A 17 -7.733 -1.096 0.220 1.00 0.00 O ATOM 216 CG2 THR A 17 -6.164 -1.137 2.053 1.00 0.00 C ATOM 0 H THR A 17 -7.874 1.123 0.609 1.00 0.00 H new ATOM 0 HA THR A 17 -4.973 0.783 0.645 1.00 0.00 H new ATOM 0 HB THR A 17 -5.707 -1.580 0.008 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.995 -2.010 0.459 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.461 -2.158 2.291 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.118 -0.992 2.323 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.784 -0.438 2.615 1.00 0.00 H new ATOM 224 N VAL A 18 -6.705 1.365 -1.963 1.00 0.00 N ATOM 225 CA VAL A 18 -6.651 1.629 -3.378 1.00 0.00 C ATOM 226 C VAL A 18 -5.726 2.811 -3.639 1.00 0.00 C ATOM 227 O VAL A 18 -5.974 3.940 -3.173 1.00 0.00 O ATOM 228 CB VAL A 18 -8.064 1.906 -3.975 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.984 2.216 -5.470 1.00 0.00 C ATOM 230 CG2 VAL A 18 -8.980 0.709 -3.746 1.00 0.00 C ATOM 0 H VAL A 18 -7.533 1.739 -1.499 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.262 0.739 -3.873 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.475 2.778 -3.465 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.986 2.405 -5.857 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.363 3.098 -5.626 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.546 1.367 -5.995 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.963 0.917 -4.168 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.556 -0.171 -4.230 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -9.076 0.524 -2.676 1.00 0.00 H new ATOM 240 N CYS A 19 -4.664 2.547 -4.346 1.00 0.00 N ATOM 241 CA CYS A 19 -3.680 3.553 -4.675 1.00 0.00 C ATOM 242 C CYS A 19 -4.156 4.470 -5.785 1.00 0.00 C ATOM 243 O CYS A 19 -5.235 4.270 -6.368 1.00 0.00 O ATOM 244 CB CYS A 19 -2.358 2.897 -5.063 1.00 0.00 C ATOM 245 SG CYS A 19 -1.556 2.006 -3.706 1.00 0.00 S ATOM 0 H CYS A 19 -4.450 1.621 -4.716 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.529 4.164 -3.785 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.535 2.204 -5.885 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.678 3.664 -5.433 1.00 0.00 H new ATOM 250 N ALA A 20 -3.365 5.475 -6.057 1.00 0.00 N ATOM 251 CA ALA A 20 -3.641 6.429 -7.093 1.00 0.00 C ATOM 252 C ALA A 20 -3.494 5.793 -8.462 1.00 0.00 C ATOM 253 O ALA A 20 -2.803 4.761 -8.614 1.00 0.00 O ATOM 254 CB ALA A 20 -2.709 7.616 -6.956 1.00 0.00 C ATOM 0 H ALA A 20 -2.496 5.654 -5.554 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.671 6.771 -6.990 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.921 8.338 -7.744 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.858 8.086 -5.984 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.676 7.279 -7.041 1.00 0.00 H new ATOM 260 N SER A 21 -4.117 6.393 -9.443 1.00 0.00 N ATOM 261 CA SER A 21 -4.081 5.901 -10.782 1.00 0.00 C ATOM 262 C SER A 21 -2.656 5.998 -11.332 1.00 0.00 C ATOM 263 O SER A 21 -2.097 7.096 -11.492 1.00 0.00 O ATOM 264 CB SER A 21 -5.077 6.695 -11.628 1.00 0.00 C ATOM 265 OG SER A 21 -6.374 6.649 -11.024 1.00 0.00 O ATOM 0 H SER A 21 -4.667 7.244 -9.326 1.00 0.00 H new ATOM 0 HA SER A 21 -4.369 4.850 -10.811 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.746 7.729 -11.720 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.121 6.283 -12.636 1.00 0.00 H new ATOM 0 HG SER A 21 -7.007 7.161 -11.569 1.00 0.00 H new ATOM 271 N GLY A 22 -2.059 4.849 -11.549 1.00 0.00 N ATOM 272 CA GLY A 22 -0.720 4.786 -12.046 1.00 0.00 C ATOM 273 C GLY A 22 0.259 4.292 -11.003 1.00 0.00 C ATOM 274 O GLY A 22 1.427 4.053 -11.307 1.00 0.00 O ATOM 0 H GLY A 22 -2.492 3.940 -11.384 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.688 4.126 -12.913 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.415 5.775 -12.387 1.00 0.00 H new ATOM 278 N THR A 23 -0.209 4.125 -9.778 1.00 0.00 N ATOM 279 CA THR A 23 0.651 3.668 -8.700 1.00 0.00 C ATOM 280 C THR A 23 0.182 2.308 -8.208 1.00 0.00 C ATOM 281 O THR A 23 -1.017 2.012 -8.262 1.00 0.00 O ATOM 282 CB THR A 23 0.662 4.674 -7.513 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.649 4.824 -6.963 1.00 0.00 O ATOM 284 CG2 THR A 23 1.141 6.029 -7.966 1.00 0.00 C ATOM 0 H THR A 23 -1.177 4.298 -9.506 1.00 0.00 H new ATOM 0 HA THR A 23 1.666 3.592 -9.091 1.00 0.00 H new ATOM 0 HB THR A 23 1.338 4.275 -6.756 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.301 4.909 -7.690 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.141 6.717 -7.120 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.152 5.943 -8.364 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.477 6.409 -8.742 1.00 0.00 H new ATOM 292 N THR A 24 1.091 1.487 -7.750 1.00 0.00 N ATOM 293 CA THR A 24 0.730 0.184 -7.249 1.00 0.00 C ATOM 294 C THR A 24 1.061 0.058 -5.766 1.00 0.00 C ATOM 295 O THR A 24 2.025 0.647 -5.292 1.00 0.00 O ATOM 296 CB THR A 24 1.422 -0.946 -8.053 1.00 0.00 C ATOM 297 OG1 THR A 24 2.844 -0.710 -8.152 1.00 0.00 O ATOM 298 CG2 THR A 24 0.829 -1.064 -9.449 1.00 0.00 C ATOM 0 H THR A 24 2.088 1.697 -7.713 1.00 0.00 H new ATOM 0 HA THR A 24 -0.347 0.076 -7.374 1.00 0.00 H new ATOM 0 HB THR A 24 1.252 -1.880 -7.517 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.095 0.029 -7.560 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.332 -1.864 -9.992 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.235 -1.290 -9.375 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.964 -0.123 -9.982 1.00 0.00 H new ATOM 306 N CYS A 25 0.259 -0.671 -5.046 1.00 0.00 N ATOM 307 CA CYS A 25 0.498 -0.910 -3.642 1.00 0.00 C ATOM 308 C CYS A 25 1.571 -1.974 -3.518 1.00 0.00 C ATOM 309 O CYS A 25 1.309 -3.169 -3.713 1.00 0.00 O ATOM 310 CB CYS A 25 -0.804 -1.356 -2.940 1.00 0.00 C ATOM 311 SG CYS A 25 -0.635 -1.743 -1.155 1.00 0.00 S ATOM 0 H CYS A 25 -0.581 -1.119 -5.411 1.00 0.00 H new ATOM 0 HA CYS A 25 0.832 0.007 -3.157 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.549 -0.568 -3.056 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.190 -2.238 -3.452 1.00 0.00 H new ATOM 316 N GLN A 26 2.780 -1.549 -3.266 1.00 0.00 N ATOM 317 CA GLN A 26 3.884 -2.455 -3.173 1.00 0.00 C ATOM 318 C GLN A 26 4.158 -2.776 -1.728 1.00 0.00 C ATOM 319 O GLN A 26 4.229 -1.876 -0.869 1.00 0.00 O ATOM 320 CB GLN A 26 5.127 -1.889 -3.856 1.00 0.00 C ATOM 321 CG GLN A 26 4.911 -1.551 -5.324 1.00 0.00 C ATOM 322 CD GLN A 26 6.178 -1.119 -6.027 1.00 0.00 C ATOM 323 OE1 GLN A 26 7.275 -1.560 -5.699 1.00 0.00 O ATOM 324 NE2 GLN A 26 6.053 -0.236 -6.969 1.00 0.00 N ATOM 0 H GLN A 26 3.023 -0.569 -3.121 1.00 0.00 H new ATOM 0 HA GLN A 26 3.622 -3.376 -3.694 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.445 -0.991 -3.327 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.939 -2.612 -3.773 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.499 -2.422 -5.834 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.170 -0.755 -5.402 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.128 0.113 -7.221 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.879 0.109 -7.458 1.00 0.00 H new ATOM 333 N VAL A 27 4.274 -4.034 -1.451 1.00 0.00 N ATOM 334 CA VAL A 27 4.512 -4.500 -0.122 1.00 0.00 C ATOM 335 C VAL A 27 6.004 -4.485 0.156 1.00 0.00 C ATOM 336 O VAL A 27 6.732 -5.402 -0.233 1.00 0.00 O ATOM 337 CB VAL A 27 3.934 -5.932 0.081 1.00 0.00 C ATOM 338 CG1 VAL A 27 4.159 -6.433 1.494 1.00 0.00 C ATOM 339 CG2 VAL A 27 2.452 -5.962 -0.262 1.00 0.00 C ATOM 0 H VAL A 27 4.206 -4.776 -2.148 1.00 0.00 H new ATOM 0 HA VAL A 27 4.006 -3.837 0.579 1.00 0.00 H new ATOM 0 HB VAL A 27 4.467 -6.600 -0.595 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.742 -7.435 1.596 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.228 -6.462 1.704 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.669 -5.763 2.200 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.065 -6.970 -0.114 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.915 -5.269 0.385 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.313 -5.669 -1.303 1.00 0.00 H new ATOM 349 N LEU A 28 6.473 -3.401 0.750 1.00 0.00 N ATOM 350 CA LEU A 28 7.872 -3.290 1.099 1.00 0.00 C ATOM 351 C LEU A 28 8.138 -4.251 2.230 1.00 0.00 C ATOM 352 O LEU A 28 8.983 -5.154 2.128 1.00 0.00 O ATOM 353 CB LEU A 28 8.236 -1.856 1.529 1.00 0.00 C ATOM 354 CG LEU A 28 7.927 -0.728 0.529 1.00 0.00 C ATOM 355 CD1 LEU A 28 8.419 0.604 1.064 1.00 0.00 C ATOM 356 CD2 LEU A 28 8.553 -1.005 -0.825 1.00 0.00 C ATOM 0 H LEU A 28 5.906 -2.591 0.998 1.00 0.00 H new ATOM 0 HA LEU A 28 8.484 -3.529 0.229 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.711 -1.638 2.459 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.303 -1.829 1.751 1.00 0.00 H new ATOM 0 HG LEU A 28 6.845 -0.684 0.402 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.193 1.391 0.345 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.922 0.822 2.009 1.00 0.00 H new ATOM 0 HD13 LEU A 28 9.496 0.557 1.223 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.316 -0.190 -1.509 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.635 -1.085 -0.716 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.158 -1.939 -1.224 1.00 0.00 H new ATOM 368 N ASN A 29 7.364 -4.097 3.271 1.00 0.00 N ATOM 369 CA ASN A 29 7.435 -4.935 4.440 1.00 0.00 C ATOM 370 C ASN A 29 6.037 -5.505 4.616 1.00 0.00 C ATOM 371 O ASN A 29 5.099 -4.937 4.071 1.00 0.00 O ATOM 372 CB ASN A 29 7.815 -4.116 5.700 1.00 0.00 C ATOM 373 CG ASN A 29 9.115 -3.325 5.589 1.00 0.00 C ATOM 374 OD1 ASN A 29 10.049 -3.712 4.889 1.00 0.00 O ATOM 375 ND2 ASN A 29 9.189 -2.214 6.287 1.00 0.00 N ATOM 0 H ASN A 29 6.651 -3.370 3.332 1.00 0.00 H new ATOM 0 HA ASN A 29 8.195 -5.707 4.317 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.004 -3.423 5.922 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.893 -4.797 6.547 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.037 -1.648 6.257 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.398 -1.917 6.859 1.00 0.00 H new ATOM 382 N PRO A 30 5.851 -6.603 5.359 1.00 0.00 N ATOM 383 CA PRO A 30 4.523 -7.218 5.547 1.00 0.00 C ATOM 384 C PRO A 30 3.481 -6.222 6.085 1.00 0.00 C ATOM 385 O PRO A 30 2.329 -6.174 5.607 1.00 0.00 O ATOM 386 CB PRO A 30 4.790 -8.323 6.571 1.00 0.00 C ATOM 387 CG PRO A 30 6.222 -8.659 6.377 1.00 0.00 C ATOM 388 CD PRO A 30 6.897 -7.359 6.062 1.00 0.00 C ATOM 0 HA PRO A 30 4.104 -7.578 4.607 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.595 -7.980 7.587 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.151 -9.189 6.399 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.644 -9.113 7.273 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.351 -9.375 5.566 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.227 -6.846 6.966 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.779 -7.503 5.438 1.00 0.00 H new ATOM 396 N TYR A 31 3.878 -5.415 7.049 1.00 0.00 N ATOM 397 CA TYR A 31 2.963 -4.466 7.626 1.00 0.00 C ATOM 398 C TYR A 31 3.061 -3.106 6.925 1.00 0.00 C ATOM 399 O TYR A 31 2.088 -2.346 6.893 1.00 0.00 O ATOM 400 CB TYR A 31 3.197 -4.332 9.148 1.00 0.00 C ATOM 401 CG TYR A 31 2.966 -5.625 9.932 1.00 0.00 C ATOM 402 CD1 TYR A 31 3.963 -6.589 10.052 1.00 0.00 C ATOM 403 CD2 TYR A 31 1.747 -5.878 10.542 1.00 0.00 C ATOM 404 CE1 TYR A 31 3.750 -7.760 10.747 1.00 0.00 C ATOM 405 CE2 TYR A 31 1.529 -7.049 11.245 1.00 0.00 C ATOM 406 CZ TYR A 31 2.534 -7.986 11.342 1.00 0.00 C ATOM 407 OH TYR A 31 2.316 -9.165 12.025 1.00 0.00 O ATOM 0 H TYR A 31 4.819 -5.401 7.442 1.00 0.00 H new ATOM 0 HA TYR A 31 1.950 -4.840 7.476 1.00 0.00 H new ATOM 0 HB2 TYR A 31 4.219 -3.994 9.319 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.536 -3.559 9.540 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.924 -6.416 9.591 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.954 -5.148 10.467 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.536 -8.496 10.823 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.574 -7.228 11.716 1.00 0.00 H new ATOM 0 HH TYR A 31 1.406 -9.169 12.388 1.00 0.00 H new ATOM 417 N TYR A 32 4.201 -2.799 6.326 1.00 0.00 N ATOM 418 CA TYR A 32 4.316 -1.536 5.614 1.00 0.00 C ATOM 419 C TYR A 32 4.220 -1.738 4.106 1.00 0.00 C ATOM 420 O TYR A 32 5.114 -2.306 3.479 1.00 0.00 O ATOM 421 CB TYR A 32 5.599 -0.768 5.971 1.00 0.00 C ATOM 422 CG TYR A 32 5.633 0.629 5.367 1.00 0.00 C ATOM 423 CD1 TYR A 32 6.304 0.888 4.177 1.00 0.00 C ATOM 424 CD2 TYR A 32 4.962 1.680 5.977 1.00 0.00 C ATOM 425 CE1 TYR A 32 6.304 2.153 3.617 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.963 2.946 5.428 1.00 0.00 C ATOM 427 CZ TYR A 32 5.632 3.177 4.249 1.00 0.00 C ATOM 428 OH TYR A 32 5.622 4.437 3.695 1.00 0.00 O ATOM 0 H TYR A 32 5.035 -3.386 6.317 1.00 0.00 H new ATOM 0 HA TYR A 32 3.473 -0.926 5.939 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.683 -0.693 7.055 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.464 -1.332 5.622 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.834 0.088 3.682 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.429 1.503 6.899 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.827 2.337 2.690 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.441 3.752 5.922 1.00 0.00 H new ATOM 0 HH TYR A 32 5.103 5.041 4.266 1.00 0.00 H new ATOM 438 N SER A 33 3.189 -1.228 3.529 1.00 0.00 N ATOM 439 CA SER A 33 2.993 -1.305 2.114 1.00 0.00 C ATOM 440 C SER A 33 2.792 0.114 1.612 1.00 0.00 C ATOM 441 O SER A 33 2.105 0.900 2.273 1.00 0.00 O ATOM 442 CB SER A 33 1.785 -2.188 1.837 1.00 0.00 C ATOM 443 OG SER A 33 1.938 -3.443 2.494 1.00 0.00 O ATOM 0 H SER A 33 2.446 -0.739 4.028 1.00 0.00 H new ATOM 0 HA SER A 33 3.846 -1.746 1.599 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.877 -1.695 2.184 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.675 -2.341 0.763 1.00 0.00 H new ATOM 0 HG SER A 33 1.241 -4.060 2.187 1.00 0.00 H new ATOM 449 N GLN A 34 3.376 0.445 0.485 1.00 0.00 N ATOM 450 CA GLN A 34 3.386 1.813 0.006 1.00 0.00 C ATOM 451 C GLN A 34 2.946 1.893 -1.458 1.00 0.00 C ATOM 452 O GLN A 34 3.248 0.996 -2.251 1.00 0.00 O ATOM 453 CB GLN A 34 4.805 2.377 0.174 1.00 0.00 C ATOM 454 CG GLN A 34 4.974 3.820 -0.241 1.00 0.00 C ATOM 455 CD GLN A 34 6.379 4.328 -0.030 1.00 0.00 C ATOM 456 OE1 GLN A 34 7.222 4.237 -0.905 1.00 0.00 O ATOM 457 NE2 GLN A 34 6.645 4.861 1.118 1.00 0.00 N ATOM 0 H GLN A 34 3.855 -0.218 -0.124 1.00 0.00 H new ATOM 0 HA GLN A 34 2.678 2.403 0.587 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.097 2.279 1.220 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.494 1.765 -0.408 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.709 3.924 -1.293 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.279 4.440 0.326 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.919 4.924 1.832 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.581 5.219 1.310 1.00 0.00 H new ATOM 466 N CYS A 35 2.212 2.942 -1.799 1.00 0.00 N ATOM 467 CA CYS A 35 1.789 3.162 -3.172 1.00 0.00 C ATOM 468 C CYS A 35 2.930 3.710 -3.995 1.00 0.00 C ATOM 469 O CYS A 35 3.344 4.869 -3.829 1.00 0.00 O ATOM 470 CB CYS A 35 0.594 4.107 -3.261 1.00 0.00 C ATOM 471 SG CYS A 35 -0.918 3.492 -2.474 1.00 0.00 S ATOM 0 H CYS A 35 1.897 3.655 -1.141 1.00 0.00 H new ATOM 0 HA CYS A 35 1.482 2.195 -3.569 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.865 5.058 -2.802 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.385 4.308 -4.312 1.00 0.00 H new ATOM 476 N LEU A 36 3.436 2.887 -4.844 1.00 0.00 N ATOM 477 CA LEU A 36 4.493 3.202 -5.729 1.00 0.00 C ATOM 478 C LEU A 36 4.056 2.809 -7.110 1.00 0.00 C ATOM 479 O LEU A 36 3.974 1.593 -7.413 1.00 0.00 O ATOM 480 CB LEU A 36 5.783 2.495 -5.317 1.00 0.00 C ATOM 481 CG LEU A 36 6.394 2.950 -3.992 1.00 0.00 C ATOM 482 CD1 LEU A 36 7.550 2.048 -3.602 1.00 0.00 C ATOM 483 CD2 LEU A 36 6.866 4.397 -4.099 1.00 0.00 C ATOM 484 OXT LEU A 36 3.721 3.693 -7.886 1.00 0.00 O ATOM 0 H LEU A 36 3.104 1.927 -4.942 1.00 0.00 H new ATOM 0 HA LEU A 36 4.712 4.269 -5.701 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.586 1.425 -5.256 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.522 2.639 -6.105 1.00 0.00 H new ATOM 0 HG LEU A 36 5.629 2.886 -3.218 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.973 2.387 -2.656 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.192 1.024 -3.493 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.317 2.084 -4.376 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.299 4.710 -3.149 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.617 4.477 -4.884 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.019 5.039 -4.340 1.00 0.00 H new TER 496 LEU A 36 HETATM 497 C1 MAN A 101 -5.464 8.874 -4.720 1.00 0.00 C HETATM 498 C2 MAN A 101 -5.034 10.360 -4.534 1.00 0.00 C HETATM 499 C3 MAN A 101 -5.970 11.301 -5.292 1.00 0.00 C HETATM 500 C4 MAN A 101 -6.082 10.858 -6.732 1.00 0.00 C HETATM 501 C5 MAN A 101 -6.589 9.414 -6.800 1.00 0.00 C HETATM 502 C6 MAN A 101 -6.648 8.877 -8.215 1.00 0.00 C HETATM 503 O2 MAN A 101 -3.713 10.566 -4.991 1.00 0.00 O HETATM 504 O3 MAN A 101 -5.410 12.619 -5.296 1.00 0.00 O HETATM 505 O4 MAN A 101 -6.936 11.758 -7.434 1.00 0.00 O HETATM 506 O5 MAN A 101 -5.657 8.568 -6.100 1.00 0.00 O HETATM 507 O6 MAN A 101 -5.336 8.811 -8.785 1.00 0.00 O HETATM 0 HO6 MAN A 101 -5.394 8.935 -9.755 1.00 0.00 H new HETATM 0 HO4 MAN A 101 -6.768 11.684 -8.397 1.00 0.00 H new HETATM 0 HO3 MAN A 101 -5.726 13.106 -6.085 1.00 0.00 H new HETATM 0 HO2 MAN A 101 -3.593 11.509 -5.230 1.00 0.00 H new HETATM 0 H62 MAN A 101 -7.100 7.885 -8.215 1.00 0.00 H new HETATM 0 H61 MAN A 101 -7.284 9.517 -8.826 1.00 0.00 H new HETATM 0 H5 MAN A 101 -7.590 9.413 -6.369 1.00 0.00 H new HETATM 0 H4 MAN A 101 -5.102 10.879 -7.209 1.00 0.00 H new HETATM 0 H3 MAN A 101 -6.947 11.289 -4.808 1.00 0.00 H new HETATM 0 H2 MAN A 101 -5.087 10.578 -3.467 1.00 0.00 H new