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 100:sc= 1.01 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.738 K(o=0.27,f=-2.6!) USER MOD Set 2.1: A 2 GLN : amide:sc= -1.97 K(o=-1.9,f=-2.6!) USER MOD Set 2.2: A 13 TYR OH : rot 30:sc= 0.0265 USER MOD Single : A 1 THR N :NH3+ -139:sc= 0.0752 (180deg=-0.0689) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -0.427 X(o=-0.43,f=-0.0035) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.143 K(o=-0.14,f=-1.3!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0487 USER MOD Single : A 21 SER OG : rot 42:sc= 0.0241 USER MOD Single : A 23 THR OG1 : rot -48:sc= 0.17 USER MOD Single : A 24 THR OG1 : rot 19:sc= 1.21 USER MOD Single : A 26 GLN : amide:sc= 0.284 K(o=0.28,f=-1) USER MOD Single : A 29 ASN : amide:sc= -0.339 X(o=-0.34,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 100:sc= 0.0619 USER MOD Single : A 101 MAN O3 : rot 180:sc= -2.81! USER MOD Single : A 101 MAN O4 : rot 180:sc= 0 USER MOD Single : A 101 MAN O6 : rot 100:sc= -0.397 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.517 6.637 -2.338 1.00 0.00 N ATOM 2 CA THR A 1 -7.233 6.186 -2.834 1.00 0.00 C ATOM 3 C THR A 1 -6.125 6.623 -1.910 1.00 0.00 C ATOM 4 O THR A 1 -6.235 7.649 -1.236 1.00 0.00 O ATOM 5 CB THR A 1 -6.954 6.740 -4.241 1.00 0.00 C ATOM 6 OG1 THR A 1 -7.201 8.196 -4.233 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.822 6.007 -5.261 1.00 0.00 C ATOM 0 H1 THR A 1 -9.222 5.883 -2.465 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.437 6.870 -1.328 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.815 7.482 -2.865 1.00 0.00 H new ATOM 0 HA THR A 1 -7.267 5.097 -2.880 1.00 0.00 H new ATOM 0 HB THR A 1 -5.915 6.575 -4.527 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.623 6.401 -6.258 1.00 0.00 H new ATOM 0 HG22 THR A 1 -7.590 4.942 -5.238 1.00 0.00 H new ATOM 0 HG23 THR A 1 -8.874 6.154 -5.016 1.00 0.00 H new ATOM 16 N GLN A 2 -5.097 5.825 -1.842 1.00 0.00 N ATOM 17 CA GLN A 2 -3.923 6.165 -1.112 1.00 0.00 C ATOM 18 C GLN A 2 -3.008 6.916 -2.059 1.00 0.00 C ATOM 19 O GLN A 2 -2.976 6.626 -3.267 1.00 0.00 O ATOM 20 CB GLN A 2 -3.216 4.912 -0.592 1.00 0.00 C ATOM 21 CG GLN A 2 -2.016 5.224 0.297 1.00 0.00 C ATOM 22 CD GLN A 2 -2.405 5.858 1.615 1.00 0.00 C ATOM 23 OE1 GLN A 2 -1.670 6.696 2.162 1.00 0.00 O ATOM 24 NE2 GLN A 2 -3.501 5.411 2.182 1.00 0.00 N ATOM 0 H GLN A 2 -5.057 4.914 -2.298 1.00 0.00 H new ATOM 0 HA GLN A 2 -4.184 6.775 -0.247 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -3.928 4.307 -0.031 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -2.886 4.311 -1.439 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -1.466 4.303 0.491 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.340 5.893 -0.236 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.080 4.722 1.701 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.774 5.752 3.103 1.00 0.00 H new ATOM 33 N SER A 3 -2.306 7.866 -1.547 1.00 0.00 N ATOM 34 CA SER A 3 -1.428 8.654 -2.348 1.00 0.00 C ATOM 35 C SER A 3 -0.053 7.979 -2.483 1.00 0.00 C ATOM 36 O SER A 3 0.290 7.059 -1.719 1.00 0.00 O ATOM 37 CB SER A 3 -1.312 10.034 -1.726 1.00 0.00 C ATOM 38 OG SER A 3 -2.618 10.572 -1.501 1.00 0.00 O ATOM 0 H SER A 3 -2.323 8.121 -0.560 1.00 0.00 H new ATOM 0 HA SER A 3 -1.833 8.748 -3.356 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.765 9.975 -0.785 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.745 10.693 -2.383 1.00 0.00 H new ATOM 0 HG SER A 3 -2.540 11.462 -1.098 1.00 0.00 H new ATOM 44 N HIS A 4 0.699 8.415 -3.472 1.00 0.00 N ATOM 45 CA HIS A 4 2.030 7.918 -3.757 1.00 0.00 C ATOM 46 C HIS A 4 2.916 8.152 -2.527 1.00 0.00 C ATOM 47 O HIS A 4 2.889 9.246 -1.944 1.00 0.00 O ATOM 48 CB HIS A 4 2.565 8.671 -4.985 1.00 0.00 C ATOM 49 CG HIS A 4 3.821 8.139 -5.619 1.00 0.00 C ATOM 50 ND1 HIS A 4 4.832 8.947 -6.065 1.00 0.00 N ATOM 51 CD2 HIS A 4 4.167 6.893 -5.978 1.00 0.00 C ATOM 52 CE1 HIS A 4 5.735 8.228 -6.672 1.00 0.00 C ATOM 53 NE2 HIS A 4 5.357 6.977 -6.630 1.00 0.00 N ATOM 0 H HIS A 4 0.394 9.144 -4.117 1.00 0.00 H new ATOM 0 HA HIS A 4 2.022 6.850 -3.973 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.782 8.683 -5.743 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.744 9.707 -4.696 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.605 5.991 -5.785 1.00 0.00 H new ATOM 0 HE1 HIS A 4 6.639 8.601 -7.130 1.00 0.00 H new ATOM 0 HE2 HIS A 4 5.873 6.190 -7.024 1.00 0.00 H new ATOM 62 N TYR A 5 3.642 7.107 -2.117 1.00 0.00 N ATOM 63 CA TYR A 5 4.511 7.114 -0.919 1.00 0.00 C ATOM 64 C TYR A 5 3.733 6.986 0.390 1.00 0.00 C ATOM 65 O TYR A 5 4.298 7.158 1.476 1.00 0.00 O ATOM 66 CB TYR A 5 5.495 8.295 -0.873 1.00 0.00 C ATOM 67 CG TYR A 5 6.715 8.129 -1.744 1.00 0.00 C ATOM 68 CD1 TYR A 5 7.919 7.748 -1.183 1.00 0.00 C ATOM 69 CD2 TYR A 5 6.674 8.356 -3.104 1.00 0.00 C ATOM 70 CE1 TYR A 5 9.054 7.598 -1.950 1.00 0.00 C ATOM 71 CE2 TYR A 5 7.805 8.205 -3.884 1.00 0.00 C ATOM 72 CZ TYR A 5 8.992 7.828 -3.297 1.00 0.00 C ATOM 73 OH TYR A 5 10.130 7.684 -4.072 1.00 0.00 O ATOM 0 H TYR A 5 3.648 6.215 -2.611 1.00 0.00 H new ATOM 0 HA TYR A 5 5.116 6.213 -1.021 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.969 9.201 -1.175 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.818 8.442 0.158 1.00 0.00 H new ATOM 0 HD1 TYR A 5 7.972 7.564 -0.120 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.745 8.656 -3.566 1.00 0.00 H new ATOM 0 HE1 TYR A 5 9.985 7.301 -1.491 1.00 0.00 H new ATOM 0 HE2 TYR A 5 7.758 8.382 -4.948 1.00 0.00 H new ATOM 0 HH TYR A 5 9.916 7.883 -5.007 1.00 0.00 H new ATOM 83 N GLY A 6 2.468 6.646 0.290 1.00 0.00 N ATOM 84 CA GLY A 6 1.672 6.408 1.464 1.00 0.00 C ATOM 85 C GLY A 6 1.454 4.928 1.658 1.00 0.00 C ATOM 86 O GLY A 6 1.581 4.151 0.686 1.00 0.00 O ATOM 0 H GLY A 6 1.972 6.529 -0.594 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.168 6.827 2.339 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.712 6.915 1.369 1.00 0.00 H new ATOM 90 N GLN A 7 1.148 4.524 2.882 1.00 0.00 N ATOM 91 CA GLN A 7 0.907 3.131 3.189 1.00 0.00 C ATOM 92 C GLN A 7 -0.471 2.740 2.686 1.00 0.00 C ATOM 93 O GLN A 7 -1.479 3.143 3.265 1.00 0.00 O ATOM 94 CB GLN A 7 1.017 2.860 4.701 1.00 0.00 C ATOM 95 CG GLN A 7 1.121 1.375 5.055 1.00 0.00 C ATOM 96 CD GLN A 7 1.183 1.120 6.549 1.00 0.00 C ATOM 97 OE1 GLN A 7 2.245 1.114 7.151 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.066 0.858 7.133 1.00 0.00 N ATOM 0 H GLN A 7 1.061 5.151 3.682 1.00 0.00 H new ATOM 0 HA GLN A 7 1.668 2.530 2.691 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.892 3.379 5.091 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.146 3.283 5.201 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.263 0.848 4.638 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.011 0.957 4.584 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.804 0.872 6.600 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.051 0.637 8.129 1.00 0.00 H new ATOM 107 N CYS A 8 -0.498 1.966 1.622 1.00 0.00 N ATOM 108 CA CYS A 8 -1.729 1.570 0.962 1.00 0.00 C ATOM 109 C CYS A 8 -2.534 0.599 1.784 1.00 0.00 C ATOM 110 O CYS A 8 -3.612 0.918 2.233 1.00 0.00 O ATOM 111 CB CYS A 8 -1.419 1.003 -0.424 1.00 0.00 C ATOM 112 SG CYS A 8 0.040 -0.099 -0.454 1.00 0.00 S ATOM 0 H CYS A 8 0.342 1.589 1.184 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.347 2.460 0.849 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.288 0.452 -0.785 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.255 1.828 -1.117 1.00 0.00 H new ATOM 117 N GLY A 9 -2.012 -0.568 2.006 1.00 0.00 N ATOM 118 CA GLY A 9 -2.768 -1.523 2.739 1.00 0.00 C ATOM 119 C GLY A 9 -1.962 -2.687 3.178 1.00 0.00 C ATOM 120 O GLY A 9 -2.141 -3.792 2.680 1.00 0.00 O ATOM 0 H GLY A 9 -1.089 -0.873 1.697 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.204 -1.039 3.613 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.596 -1.873 2.123 1.00 0.00 H new ATOM 124 N GLY A 10 -1.076 -2.448 4.102 1.00 0.00 N ATOM 125 CA GLY A 10 -0.302 -3.522 4.664 1.00 0.00 C ATOM 126 C GLY A 10 -1.101 -4.200 5.750 1.00 0.00 C ATOM 127 O GLY A 10 -2.247 -3.790 6.012 1.00 0.00 O ATOM 0 H GLY A 10 -0.871 -1.524 4.482 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.039 -4.241 3.888 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.633 -3.137 5.071 1.00 0.00 H new ATOM 131 N ILE A 11 -0.537 -5.210 6.379 1.00 0.00 N ATOM 132 CA ILE A 11 -1.230 -5.936 7.437 1.00 0.00 C ATOM 133 C ILE A 11 -1.599 -4.990 8.586 1.00 0.00 C ATOM 134 O ILE A 11 -0.727 -4.367 9.197 1.00 0.00 O ATOM 135 CB ILE A 11 -0.378 -7.128 7.976 1.00 0.00 C ATOM 136 CG1 ILE A 11 -0.091 -8.126 6.841 1.00 0.00 C ATOM 137 CG2 ILE A 11 -1.091 -7.827 9.138 1.00 0.00 C ATOM 138 CD1 ILE A 11 0.776 -9.303 7.244 1.00 0.00 C ATOM 0 H ILE A 11 0.403 -5.552 6.179 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.143 -6.347 7.005 1.00 0.00 H new ATOM 0 HB ILE A 11 0.568 -6.736 8.349 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.039 -8.503 6.458 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.396 -7.596 6.022 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.478 -8.654 9.496 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.250 -7.115 9.948 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.053 -8.210 8.797 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.927 -9.955 6.384 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.741 -8.940 7.598 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.284 -9.862 8.040 1.00 0.00 H new ATOM 150 N GLY A 12 -2.886 -4.845 8.821 1.00 0.00 N ATOM 151 CA GLY A 12 -3.359 -3.994 9.886 1.00 0.00 C ATOM 152 C GLY A 12 -3.968 -2.713 9.359 1.00 0.00 C ATOM 153 O GLY A 12 -4.517 -1.914 10.115 1.00 0.00 O ATOM 0 H GLY A 12 -3.622 -5.307 8.287 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.100 -4.531 10.478 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.531 -3.754 10.553 1.00 0.00 H new ATOM 157 N TYR A 13 -3.859 -2.501 8.066 1.00 0.00 N ATOM 158 CA TYR A 13 -4.415 -1.315 7.454 1.00 0.00 C ATOM 159 C TYR A 13 -5.629 -1.723 6.609 1.00 0.00 C ATOM 160 O TYR A 13 -5.541 -2.664 5.804 1.00 0.00 O ATOM 161 CB TYR A 13 -3.336 -0.636 6.590 1.00 0.00 C ATOM 162 CG TYR A 13 -3.625 0.801 6.190 1.00 0.00 C ATOM 163 CD1 TYR A 13 -3.046 1.851 6.888 1.00 0.00 C ATOM 164 CD2 TYR A 13 -4.454 1.108 5.125 1.00 0.00 C ATOM 165 CE1 TYR A 13 -3.275 3.161 6.533 1.00 0.00 C ATOM 166 CE2 TYR A 13 -4.694 2.422 4.762 1.00 0.00 C ATOM 167 CZ TYR A 13 -4.104 3.446 5.473 1.00 0.00 C ATOM 168 OH TYR A 13 -4.325 4.761 5.110 1.00 0.00 O ATOM 0 H TYR A 13 -3.390 -3.134 7.418 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.739 -0.603 8.213 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.392 -0.660 7.134 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.197 -1.226 5.684 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.402 1.636 7.728 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.921 0.309 4.568 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.806 3.962 7.085 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.340 2.644 3.926 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.534 5.298 5.328 1.00 0.00 H new ATOM 178 N SER A 14 -6.752 -1.067 6.813 1.00 0.00 N ATOM 179 CA SER A 14 -7.963 -1.386 6.078 1.00 0.00 C ATOM 180 C SER A 14 -8.633 -0.133 5.502 1.00 0.00 C ATOM 181 O SER A 14 -9.742 -0.212 4.943 1.00 0.00 O ATOM 182 CB SER A 14 -8.928 -2.157 6.983 1.00 0.00 C ATOM 183 OG SER A 14 -9.108 -1.477 8.230 1.00 0.00 O ATOM 0 H SER A 14 -6.854 -0.306 7.484 1.00 0.00 H new ATOM 0 HA SER A 14 -7.689 -2.013 5.230 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.890 -2.271 6.483 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.542 -3.160 7.163 1.00 0.00 H new ATOM 0 HG SER A 14 -9.729 -1.985 8.793 1.00 0.00 H new ATOM 189 N GLY A 15 -7.963 1.007 5.633 1.00 0.00 N ATOM 190 CA GLY A 15 -8.495 2.265 5.126 1.00 0.00 C ATOM 191 C GLY A 15 -8.345 2.392 3.612 1.00 0.00 C ATOM 192 O GLY A 15 -8.729 1.476 2.875 1.00 0.00 O ATOM 0 H GLY A 15 -7.052 1.085 6.085 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.549 2.344 5.392 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.981 3.095 5.610 1.00 0.00 H new ATOM 196 N PRO A 16 -7.828 3.526 3.111 1.00 0.00 N ATOM 197 CA PRO A 16 -7.588 3.712 1.680 1.00 0.00 C ATOM 198 C PRO A 16 -6.458 2.809 1.170 1.00 0.00 C ATOM 199 O PRO A 16 -5.279 3.183 1.179 1.00 0.00 O ATOM 200 CB PRO A 16 -7.222 5.189 1.541 1.00 0.00 C ATOM 201 CG PRO A 16 -6.782 5.617 2.900 1.00 0.00 C ATOM 202 CD PRO A 16 -7.480 4.724 3.891 1.00 0.00 C ATOM 0 HA PRO A 16 -8.460 3.443 1.084 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.427 5.330 0.808 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.076 5.775 1.202 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.700 5.532 3.000 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.037 6.662 3.076 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.831 4.478 4.732 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -8.368 5.203 4.303 1.00 0.00 H new ATOM 210 N THR A 17 -6.846 1.621 0.797 1.00 0.00 N ATOM 211 CA THR A 17 -5.967 0.577 0.366 1.00 0.00 C ATOM 212 C THR A 17 -5.655 0.651 -1.133 1.00 0.00 C ATOM 213 O THR A 17 -4.580 0.233 -1.579 1.00 0.00 O ATOM 214 CB THR A 17 -6.607 -0.778 0.721 1.00 0.00 C ATOM 215 OG1 THR A 17 -8.002 -0.767 0.322 1.00 0.00 O ATOM 216 CG2 THR A 17 -6.520 -1.045 2.221 1.00 0.00 C ATOM 0 H THR A 17 -7.828 1.345 0.786 1.00 0.00 H new ATOM 0 HA THR A 17 -5.014 0.695 0.881 1.00 0.00 H new ATOM 0 HB THR A 17 -6.067 -1.565 0.194 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.413 -1.628 0.545 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.979 -2.008 2.446 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.474 -1.061 2.528 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.045 -0.258 2.762 1.00 0.00 H new ATOM 224 N VAL A 18 -6.590 1.178 -1.900 1.00 0.00 N ATOM 225 CA VAL A 18 -6.419 1.308 -3.337 1.00 0.00 C ATOM 226 C VAL A 18 -5.587 2.543 -3.634 1.00 0.00 C ATOM 227 O VAL A 18 -5.879 3.615 -3.134 1.00 0.00 O ATOM 228 CB VAL A 18 -7.792 1.401 -4.069 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.609 1.566 -5.576 1.00 0.00 C ATOM 230 CG2 VAL A 18 -8.635 0.168 -3.775 1.00 0.00 C ATOM 0 H VAL A 18 -7.483 1.526 -1.550 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.907 0.418 -3.705 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.310 2.283 -3.693 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.585 1.628 -6.056 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.048 2.478 -5.777 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.063 0.710 -5.972 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.590 0.248 -4.293 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.109 -0.723 -4.119 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -8.810 0.094 -2.702 1.00 0.00 H new ATOM 240 N CYS A 19 -4.566 2.390 -4.418 1.00 0.00 N ATOM 241 CA CYS A 19 -3.665 3.478 -4.733 1.00 0.00 C ATOM 242 C CYS A 19 -4.209 4.374 -5.843 1.00 0.00 C ATOM 243 O CYS A 19 -5.191 4.029 -6.530 1.00 0.00 O ATOM 244 CB CYS A 19 -2.301 2.926 -5.114 1.00 0.00 C ATOM 245 SG CYS A 19 -1.488 1.995 -3.786 1.00 0.00 S ATOM 0 H CYS A 19 -4.324 1.506 -4.865 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.569 4.097 -3.841 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.412 2.278 -5.983 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.656 3.752 -5.413 1.00 0.00 H new ATOM 250 N ALA A 20 -3.596 5.538 -5.983 1.00 0.00 N ATOM 251 CA ALA A 20 -3.950 6.492 -7.012 1.00 0.00 C ATOM 252 C ALA A 20 -3.568 5.963 -8.398 1.00 0.00 C ATOM 253 O ALA A 20 -2.688 5.094 -8.517 1.00 0.00 O ATOM 254 CB ALA A 20 -3.267 7.826 -6.740 1.00 0.00 C ATOM 0 H ALA A 20 -2.834 5.846 -5.380 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.030 6.640 -6.995 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.538 8.539 -7.519 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.587 8.208 -5.771 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.186 7.687 -6.736 1.00 0.00 H new ATOM 260 N SER A 21 -4.232 6.467 -9.414 1.00 0.00 N ATOM 261 CA SER A 21 -4.003 6.094 -10.795 1.00 0.00 C ATOM 262 C SER A 21 -2.529 6.233 -11.197 1.00 0.00 C ATOM 263 O SER A 21 -1.985 7.336 -11.232 1.00 0.00 O ATOM 264 CB SER A 21 -4.920 6.945 -11.690 1.00 0.00 C ATOM 265 OG SER A 21 -4.877 8.326 -11.305 1.00 0.00 O ATOM 0 H SER A 21 -4.966 7.166 -9.301 1.00 0.00 H new ATOM 0 HA SER A 21 -4.245 5.039 -10.923 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.613 6.844 -12.731 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.944 6.577 -11.622 1.00 0.00 H new ATOM 0 HG SER A 21 -3.952 8.581 -11.106 1.00 0.00 H new ATOM 271 N GLY A 22 -1.895 5.113 -11.455 1.00 0.00 N ATOM 272 CA GLY A 22 -0.513 5.113 -11.852 1.00 0.00 C ATOM 273 C GLY A 22 0.380 4.530 -10.785 1.00 0.00 C ATOM 274 O GLY A 22 1.546 4.210 -11.038 1.00 0.00 O ATOM 0 H GLY A 22 -2.320 4.188 -11.396 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.400 4.540 -12.772 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.198 6.133 -12.071 1.00 0.00 H new ATOM 278 N THR A 23 -0.153 4.376 -9.600 1.00 0.00 N ATOM 279 CA THR A 23 0.617 3.851 -8.507 1.00 0.00 C ATOM 280 C THR A 23 0.052 2.510 -8.058 1.00 0.00 C ATOM 281 O THR A 23 -1.167 2.301 -8.099 1.00 0.00 O ATOM 282 CB THR A 23 0.675 4.852 -7.315 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.640 5.138 -6.822 1.00 0.00 O ATOM 284 CG2 THR A 23 1.319 6.154 -7.748 1.00 0.00 C ATOM 0 H THR A 23 -1.119 4.608 -9.369 1.00 0.00 H new ATOM 0 HA THR A 23 1.638 3.701 -8.858 1.00 0.00 H new ATOM 0 HB THR A 23 1.266 4.388 -6.526 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.232 5.353 -7.573 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.352 6.842 -6.903 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.333 5.960 -8.097 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.736 6.598 -8.555 1.00 0.00 H new ATOM 292 N THR A 24 0.910 1.604 -7.680 1.00 0.00 N ATOM 293 CA THR A 24 0.482 0.308 -7.225 1.00 0.00 C ATOM 294 C THR A 24 0.868 0.093 -5.773 1.00 0.00 C ATOM 295 O THR A 24 1.812 0.699 -5.287 1.00 0.00 O ATOM 296 CB THR A 24 1.052 -0.819 -8.115 1.00 0.00 C ATOM 297 OG1 THR A 24 2.463 -0.605 -8.374 1.00 0.00 O ATOM 298 CG2 THR A 24 0.285 -0.917 -9.429 1.00 0.00 C ATOM 0 H THR A 24 1.921 1.740 -7.678 1.00 0.00 H new ATOM 0 HA THR A 24 -0.605 0.273 -7.301 1.00 0.00 H new ATOM 0 HB THR A 24 0.935 -1.760 -7.577 1.00 0.00 H new ATOM 0 HG1 THR A 24 2.826 0.019 -7.711 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.706 -1.718 -10.037 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.764 -1.131 -9.223 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.364 0.027 -9.968 1.00 0.00 H new ATOM 306 N CYS A 25 0.140 -0.735 -5.085 1.00 0.00 N ATOM 307 CA CYS A 25 0.428 -1.012 -3.703 1.00 0.00 C ATOM 308 C CYS A 25 1.562 -2.023 -3.638 1.00 0.00 C ATOM 309 O CYS A 25 1.378 -3.199 -3.953 1.00 0.00 O ATOM 310 CB CYS A 25 -0.835 -1.536 -2.985 1.00 0.00 C ATOM 311 SG CYS A 25 -0.630 -1.860 -1.195 1.00 0.00 S ATOM 0 H CYS A 25 -0.666 -1.236 -5.459 1.00 0.00 H new ATOM 0 HA CYS A 25 0.734 -0.099 -3.193 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.637 -0.810 -3.118 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.155 -2.458 -3.471 1.00 0.00 H new ATOM 316 N GLN A 26 2.743 -1.565 -3.311 1.00 0.00 N ATOM 317 CA GLN A 26 3.880 -2.439 -3.256 1.00 0.00 C ATOM 318 C GLN A 26 4.218 -2.786 -1.827 1.00 0.00 C ATOM 319 O GLN A 26 4.311 -1.911 -0.959 1.00 0.00 O ATOM 320 CB GLN A 26 5.089 -1.851 -3.985 1.00 0.00 C ATOM 321 CG GLN A 26 4.822 -1.549 -5.455 1.00 0.00 C ATOM 322 CD GLN A 26 6.072 -1.173 -6.219 1.00 0.00 C ATOM 323 OE1 GLN A 26 7.178 -1.640 -5.910 1.00 0.00 O ATOM 324 NE2 GLN A 26 5.929 -0.314 -7.195 1.00 0.00 N ATOM 0 H GLN A 26 2.940 -0.591 -3.079 1.00 0.00 H new ATOM 0 HA GLN A 26 3.612 -3.359 -3.776 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.395 -0.933 -3.483 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.923 -2.549 -3.911 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.366 -2.422 -5.922 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.100 -0.735 -5.528 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.004 0.050 -7.422 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.743 -0.008 -7.729 1.00 0.00 H new ATOM 333 N VAL A 27 4.387 -4.052 -1.584 1.00 0.00 N ATOM 334 CA VAL A 27 4.680 -4.562 -0.268 1.00 0.00 C ATOM 335 C VAL A 27 6.165 -4.363 0.029 1.00 0.00 C ATOM 336 O VAL A 27 7.024 -5.066 -0.535 1.00 0.00 O ATOM 337 CB VAL A 27 4.319 -6.076 -0.165 1.00 0.00 C ATOM 338 CG1 VAL A 27 4.526 -6.608 1.247 1.00 0.00 C ATOM 339 CG2 VAL A 27 2.888 -6.325 -0.625 1.00 0.00 C ATOM 0 H VAL A 27 4.325 -4.774 -2.302 1.00 0.00 H new ATOM 0 HA VAL A 27 4.079 -4.018 0.461 1.00 0.00 H new ATOM 0 HB VAL A 27 4.995 -6.618 -0.826 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.264 -7.666 1.279 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.570 -6.484 1.533 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.892 -6.056 1.940 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.660 -7.388 -0.544 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.200 -5.757 0.002 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.779 -6.008 -1.662 1.00 0.00 H new ATOM 349 N LEU A 28 6.479 -3.382 0.853 1.00 0.00 N ATOM 350 CA LEU A 28 7.867 -3.121 1.212 1.00 0.00 C ATOM 351 C LEU A 28 8.214 -3.927 2.444 1.00 0.00 C ATOM 352 O LEU A 28 9.321 -4.431 2.589 1.00 0.00 O ATOM 353 CB LEU A 28 8.116 -1.628 1.483 1.00 0.00 C ATOM 354 CG LEU A 28 7.684 -0.626 0.397 1.00 0.00 C ATOM 355 CD1 LEU A 28 8.172 0.765 0.743 1.00 0.00 C ATOM 356 CD2 LEU A 28 8.186 -1.023 -0.974 1.00 0.00 C ATOM 0 H LEU A 28 5.801 -2.755 1.286 1.00 0.00 H new ATOM 0 HA LEU A 28 8.499 -3.413 0.373 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.602 -1.364 2.407 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.183 -1.492 1.661 1.00 0.00 H new ATOM 0 HG LEU A 28 6.595 -0.632 0.365 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.860 1.464 -0.033 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.748 1.072 1.699 1.00 0.00 H new ATOM 0 HD13 LEU A 28 9.260 0.762 0.812 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.858 -0.288 -1.709 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.275 -1.065 -0.965 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.787 -2.003 -1.238 1.00 0.00 H new ATOM 368 N ASN A 29 7.246 -4.039 3.315 1.00 0.00 N ATOM 369 CA ASN A 29 7.337 -4.795 4.547 1.00 0.00 C ATOM 370 C ASN A 29 6.001 -5.465 4.731 1.00 0.00 C ATOM 371 O ASN A 29 5.057 -5.096 4.041 1.00 0.00 O ATOM 372 CB ASN A 29 7.597 -3.876 5.763 1.00 0.00 C ATOM 373 CG ASN A 29 8.961 -3.234 5.793 1.00 0.00 C ATOM 374 OD1 ASN A 29 9.906 -3.807 6.324 1.00 0.00 O ATOM 375 ND2 ASN A 29 9.071 -2.043 5.270 1.00 0.00 N ATOM 0 H ASN A 29 6.338 -3.592 3.186 1.00 0.00 H new ATOM 0 HA ASN A 29 8.163 -5.504 4.486 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.841 -3.091 5.775 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.465 -4.458 6.675 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.967 -1.556 5.294 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.261 -1.599 4.837 1.00 0.00 H new ATOM 382 N PRO A 30 5.869 -6.449 5.643 1.00 0.00 N ATOM 383 CA PRO A 30 4.581 -7.105 5.898 1.00 0.00 C ATOM 384 C PRO A 30 3.505 -6.102 6.320 1.00 0.00 C ATOM 385 O PRO A 30 2.361 -6.160 5.854 1.00 0.00 O ATOM 386 CB PRO A 30 4.888 -8.062 7.049 1.00 0.00 C ATOM 387 CG PRO A 30 6.343 -8.333 6.920 1.00 0.00 C ATOM 388 CD PRO A 30 6.949 -7.046 6.463 1.00 0.00 C ATOM 0 HA PRO A 30 4.191 -7.600 5.009 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.650 -7.614 8.014 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.304 -8.979 6.971 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.769 -8.651 7.871 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.531 -9.132 6.203 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.221 -6.406 7.302 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.856 -7.210 5.881 1.00 0.00 H new ATOM 396 N TYR A 31 3.870 -5.174 7.179 1.00 0.00 N ATOM 397 CA TYR A 31 2.911 -4.197 7.634 1.00 0.00 C ATOM 398 C TYR A 31 2.980 -2.925 6.788 1.00 0.00 C ATOM 399 O TYR A 31 1.989 -2.215 6.643 1.00 0.00 O ATOM 400 CB TYR A 31 3.147 -3.852 9.109 1.00 0.00 C ATOM 401 CG TYR A 31 3.055 -5.018 10.073 1.00 0.00 C ATOM 402 CD1 TYR A 31 4.188 -5.717 10.468 1.00 0.00 C ATOM 403 CD2 TYR A 31 1.838 -5.405 10.602 1.00 0.00 C ATOM 404 CE1 TYR A 31 4.106 -6.764 11.365 1.00 0.00 C ATOM 405 CE2 TYR A 31 1.747 -6.449 11.491 1.00 0.00 C ATOM 406 CZ TYR A 31 2.882 -7.125 11.872 1.00 0.00 C ATOM 407 OH TYR A 31 2.788 -8.163 12.779 1.00 0.00 O ATOM 0 H TYR A 31 4.807 -5.078 7.569 1.00 0.00 H new ATOM 0 HA TYR A 31 1.918 -4.633 7.527 1.00 0.00 H new ATOM 0 HB2 TYR A 31 4.134 -3.400 9.205 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.420 -3.097 9.409 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.151 -5.437 10.067 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.942 -4.877 10.311 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.997 -7.295 11.665 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.786 -6.738 11.890 1.00 0.00 H new ATOM 0 HH TYR A 31 1.851 -8.287 13.038 1.00 0.00 H new ATOM 417 N TYR A 32 4.123 -2.658 6.180 1.00 0.00 N ATOM 418 CA TYR A 32 4.233 -1.455 5.390 1.00 0.00 C ATOM 419 C TYR A 32 4.137 -1.767 3.905 1.00 0.00 C ATOM 420 O TYR A 32 5.020 -2.398 3.322 1.00 0.00 O ATOM 421 CB TYR A 32 5.539 -0.679 5.677 1.00 0.00 C ATOM 422 CG TYR A 32 5.526 0.719 5.094 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.838 1.735 5.728 1.00 0.00 C ATOM 424 CD2 TYR A 32 6.169 1.013 3.906 1.00 0.00 C ATOM 425 CE1 TYR A 32 4.782 3.003 5.199 1.00 0.00 C ATOM 426 CE2 TYR A 32 6.127 2.282 3.372 1.00 0.00 C ATOM 427 CZ TYR A 32 5.425 3.273 4.025 1.00 0.00 C ATOM 428 OH TYR A 32 5.358 4.539 3.490 1.00 0.00 O ATOM 0 H TYR A 32 4.960 -3.240 6.218 1.00 0.00 H new ATOM 0 HA TYR A 32 3.397 -0.819 5.679 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.692 -0.618 6.755 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.384 -1.232 5.266 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.333 1.529 6.660 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.712 0.236 3.389 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.233 3.781 5.709 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.641 2.500 2.447 1.00 0.00 H new ATOM 0 HH TYR A 32 6.180 5.028 3.704 1.00 0.00 H new ATOM 438 N SER A 33 3.109 -1.303 3.302 1.00 0.00 N ATOM 439 CA SER A 33 2.944 -1.414 1.886 1.00 0.00 C ATOM 440 C SER A 33 2.795 0.002 1.375 1.00 0.00 C ATOM 441 O SER A 33 2.056 0.764 1.962 1.00 0.00 O ATOM 442 CB SER A 33 1.710 -2.261 1.582 1.00 0.00 C ATOM 443 OG SER A 33 1.818 -3.548 2.185 1.00 0.00 O ATOM 0 H SER A 33 2.342 -0.827 3.776 1.00 0.00 H new ATOM 0 HA SER A 33 3.789 -1.904 1.402 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.817 -1.756 1.950 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.594 -2.368 0.504 1.00 0.00 H new ATOM 0 HG SER A 33 1.017 -4.074 1.980 1.00 0.00 H new ATOM 449 N GLN A 34 3.488 0.360 0.334 1.00 0.00 N ATOM 450 CA GLN A 34 3.497 1.736 -0.118 1.00 0.00 C ATOM 451 C GLN A 34 3.023 1.842 -1.554 1.00 0.00 C ATOM 452 O GLN A 34 3.322 0.974 -2.375 1.00 0.00 O ATOM 453 CB GLN A 34 4.912 2.306 0.027 1.00 0.00 C ATOM 454 CG GLN A 34 5.047 3.777 -0.316 1.00 0.00 C ATOM 455 CD GLN A 34 6.437 4.324 -0.071 1.00 0.00 C ATOM 456 OE1 GLN A 34 7.288 4.309 -0.945 1.00 0.00 O ATOM 457 NE2 GLN A 34 6.675 4.809 1.108 1.00 0.00 N ATOM 0 H GLN A 34 4.057 -0.276 -0.224 1.00 0.00 H new ATOM 0 HA GLN A 34 2.808 2.315 0.498 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.245 2.155 1.054 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.585 1.736 -0.613 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.786 3.924 -1.364 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.330 4.348 0.274 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.942 4.807 1.818 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.595 5.192 1.326 1.00 0.00 H new ATOM 466 N CYS A 35 2.249 2.874 -1.839 1.00 0.00 N ATOM 467 CA CYS A 35 1.811 3.136 -3.194 1.00 0.00 C ATOM 468 C CYS A 35 2.944 3.685 -4.022 1.00 0.00 C ATOM 469 O CYS A 35 3.395 4.834 -3.818 1.00 0.00 O ATOM 470 CB CYS A 35 0.628 4.092 -3.241 1.00 0.00 C ATOM 471 SG CYS A 35 -0.880 3.440 -2.497 1.00 0.00 S ATOM 0 H CYS A 35 1.912 3.544 -1.148 1.00 0.00 H new ATOM 0 HA CYS A 35 1.486 2.183 -3.611 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.901 5.016 -2.731 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.425 4.350 -4.280 1.00 0.00 H new ATOM 476 N LEU A 36 3.403 2.865 -4.917 1.00 0.00 N ATOM 477 CA LEU A 36 4.449 3.160 -5.835 1.00 0.00 C ATOM 478 C LEU A 36 3.985 2.706 -7.198 1.00 0.00 C ATOM 479 O LEU A 36 3.684 3.554 -8.032 1.00 0.00 O ATOM 480 CB LEU A 36 5.753 2.455 -5.427 1.00 0.00 C ATOM 481 CG LEU A 36 6.364 2.886 -4.087 1.00 0.00 C ATOM 482 CD1 LEU A 36 7.557 2.014 -3.739 1.00 0.00 C ATOM 483 CD2 LEU A 36 6.781 4.351 -4.138 1.00 0.00 C ATOM 484 OXT LEU A 36 3.787 1.492 -7.403 1.00 0.00 O ATOM 0 H LEU A 36 3.034 1.921 -5.029 1.00 0.00 H new ATOM 0 HA LEU A 36 4.664 4.229 -5.844 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.565 1.382 -5.389 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.492 2.622 -6.210 1.00 0.00 H new ATOM 0 HG LEU A 36 5.607 2.765 -3.312 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.977 2.335 -2.786 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.238 0.974 -3.663 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.314 2.106 -4.518 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.212 4.640 -3.180 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.521 4.491 -4.926 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.908 4.971 -4.345 1.00 0.00 H new TER 496 LEU A 36 HETATM 497 C1 MAN A 101 -6.886 8.876 -5.435 1.00 0.00 C HETATM 498 C2 MAN A 101 -6.672 10.373 -5.086 1.00 0.00 C HETATM 499 C3 MAN A 101 -6.374 11.184 -6.348 1.00 0.00 C HETATM 500 C4 MAN A 101 -7.507 10.985 -7.368 1.00 0.00 C HETATM 501 C5 MAN A 101 -7.695 9.493 -7.665 1.00 0.00 C HETATM 502 C6 MAN A 101 -6.516 8.848 -8.373 1.00 0.00 C HETATM 503 O2 MAN A 101 -5.572 10.496 -4.193 1.00 0.00 O HETATM 504 O3 MAN A 101 -5.114 10.794 -6.885 1.00 0.00 O HETATM 505 O4 MAN A 101 -8.710 11.499 -6.822 1.00 0.00 O HETATM 506 O5 MAN A 101 -7.932 8.762 -6.420 1.00 0.00 O HETATM 507 O6 MAN A 101 -6.622 7.429 -8.347 1.00 0.00 O HETATM 0 HO6 MAN A 101 -6.970 7.111 -9.206 1.00 0.00 H new HETATM 0 HO4 MAN A 101 -9.439 11.378 -7.466 1.00 0.00 H new HETATM 0 HO3 MAN A 101 -4.928 11.315 -7.694 1.00 0.00 H new HETATM 0 HO2 MAN A 101 -4.772 10.759 -4.694 1.00 0.00 H new HETATM 0 H62 MAN A 101 -6.473 9.195 -9.406 1.00 0.00 H new HETATM 0 H61 MAN A 101 -5.586 9.156 -7.894 1.00 0.00 H new HETATM 0 H5 MAN A 101 -8.551 9.436 -8.337 1.00 0.00 H new HETATM 0 H4 MAN A 101 -7.254 11.505 -8.292 1.00 0.00 H new HETATM 0 H3 MAN A 101 -6.321 12.245 -6.103 1.00 0.00 H new HETATM 0 H2 MAN A 101 -7.582 10.754 -4.623 1.00 0.00 H new