USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 256 hydrogens (22 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 4 HIS : no HD1:sc= -4.62 X(o=-4.9,f=-5!) USER MOD Set 1.2: A 5 TYR OH : rot 180:sc= -0.26 USER MOD Set 2.1: A 2 GLN : amide:sc= -4.67! K(o=-4.8!,f=0.32) USER MOD Set 2.2: A 13 TYR OH : rot 63:sc= -0.159 USER MOD Single : A 1 THR N :NH3+ -131:sc= 0.229 (180deg=-0.878) USER MOD Single : A 7 GLN : amide:sc= -1.6 X(o=-1.6,f=-1.1) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0459 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -164:sc= -2.55! USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.121 X(o=-0.12,f=0) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 84:sc= -0.417 USER MOD Single : A 34 GLN : amide:sc= -0.674 K(o=-0.67,f=-1.6) USER MOD Single : A 101 MAN O2 : rot -157:sc= 0.414 USER MOD Single : A 101 MAN O3 : rot 12:sc= 1.26 USER MOD Single : A 101 MAN O4 : rot 35:sc= 0.0168 USER MOD Single : A 101 MAN O6 : rot -36:sc= 0.0297 USER MOD Single : A 102 MAN O2 : rot 27:sc=0.000752 USER MOD Single : A 102 MAN O3 : rot 152:sc= -0.0209 USER MOD Single : A 102 MAN O4 : rot 160:sc= 0 USER MOD Single : A 102 MAN O6 : rot -29:sc= 0.00321 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.260 5.948 2.835 1.00 0.00 N ATOM 2 CA THR A 1 -6.849 4.644 2.200 1.00 0.00 C ATOM 3 C THR A 1 -6.696 4.730 0.684 1.00 0.00 C ATOM 4 O THR A 1 -6.928 5.811 0.168 1.00 0.00 O ATOM 5 CB THR A 1 -7.909 3.574 2.580 1.00 0.00 C ATOM 6 CG2 THR A 1 -7.851 3.154 4.035 1.00 0.00 C ATOM 0 H1 THR A 1 -6.637 6.152 3.642 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.183 6.714 2.136 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.244 5.878 3.166 1.00 0.00 H new ATOM 0 HA THR A 1 -5.862 4.376 2.578 1.00 0.00 H new ATOM 0 HG21 THR A 1 -8.619 2.405 4.228 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.870 2.732 4.253 1.00 0.00 H new ATOM 0 HG23 THR A 1 -8.022 4.022 4.671 1.00 0.00 H new ATOM 15 N GLN A 2 -6.344 3.655 -0.073 1.00 0.00 N ATOM 16 CA GLN A 2 -6.389 3.655 -1.554 1.00 0.00 C ATOM 17 C GLN A 2 -7.274 2.588 -2.190 1.00 0.00 C ATOM 18 O GLN A 2 -8.469 2.753 -2.419 1.00 0.00 O ATOM 19 CB GLN A 2 -4.987 3.479 -2.212 1.00 0.00 C ATOM 20 CG GLN A 2 -4.007 2.629 -1.366 1.00 0.00 C ATOM 21 CD GLN A 2 -3.241 3.463 -0.356 1.00 0.00 C ATOM 22 OE1 GLN A 2 -2.659 2.945 0.590 1.00 0.00 O ATOM 23 NE2 GLN A 2 -3.250 4.781 -0.582 1.00 0.00 N ATOM 0 H GLN A 2 -6.024 2.773 0.327 1.00 0.00 H new ATOM 0 HA GLN A 2 -6.813 4.640 -1.748 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -5.110 3.012 -3.189 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.549 4.462 -2.382 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -4.563 1.851 -0.843 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.302 2.127 -2.028 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.752 5.157 -1.386 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -2.755 5.410 0.050 1.00 0.00 H new ATOM 32 N SER A 3 -6.683 1.438 -2.524 1.00 0.00 N ATOM 33 CA SER A 3 -7.321 0.468 -3.381 1.00 0.00 C ATOM 34 C SER A 3 -6.692 -0.862 -3.093 1.00 0.00 C ATOM 35 O SER A 3 -5.868 -1.017 -2.194 1.00 0.00 O ATOM 36 CB SER A 3 -7.195 0.720 -4.915 1.00 0.00 C ATOM 0 H SER A 3 -5.754 1.165 -2.204 1.00 0.00 H new ATOM 0 HA SER A 3 -8.386 0.528 -3.158 1.00 0.00 H new ATOM 41 N HIS A 4 -7.076 -1.888 -3.859 1.00 0.00 N ATOM 42 CA HIS A 4 -6.440 -3.179 -3.774 1.00 0.00 C ATOM 43 C HIS A 4 -5.206 -3.147 -4.643 1.00 0.00 C ATOM 44 O HIS A 4 -5.260 -2.687 -5.776 1.00 0.00 O ATOM 45 CB HIS A 4 -7.386 -4.283 -4.290 1.00 0.00 C ATOM 46 CG HIS A 4 -6.995 -5.666 -3.855 1.00 0.00 C ATOM 47 ND1 HIS A 4 -7.849 -6.728 -3.990 1.00 0.00 N ATOM 48 CD2 HIS A 4 -5.929 -6.104 -3.145 1.00 0.00 C ATOM 49 CE1 HIS A 4 -7.325 -7.775 -3.367 1.00 0.00 C ATOM 50 NE2 HIS A 4 -6.168 -7.416 -2.856 1.00 0.00 N ATOM 0 H HIS A 4 -7.830 -1.835 -4.544 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.186 -3.394 -2.736 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.397 -4.075 -3.941 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -7.411 -4.248 -5.379 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.060 -5.528 -2.863 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.772 -8.755 -3.292 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.545 -8.025 -2.325 1.00 0.00 H new ATOM 59 N TYR A 5 -4.075 -3.589 -4.080 1.00 0.00 N ATOM 60 CA TYR A 5 -2.769 -3.754 -4.688 1.00 0.00 C ATOM 61 C TYR A 5 -2.065 -2.428 -4.868 1.00 0.00 C ATOM 62 O TYR A 5 -0.995 -2.348 -5.461 1.00 0.00 O ATOM 63 CB TYR A 5 -2.775 -4.590 -5.987 1.00 0.00 C ATOM 64 CG TYR A 5 -3.574 -5.854 -5.808 1.00 0.00 C ATOM 65 CD1 TYR A 5 -3.092 -6.934 -5.046 1.00 0.00 C ATOM 66 CD2 TYR A 5 -4.825 -5.970 -6.436 1.00 0.00 C ATOM 67 CE1 TYR A 5 -3.842 -8.115 -4.938 1.00 0.00 C ATOM 68 CE2 TYR A 5 -5.577 -7.145 -6.326 1.00 0.00 C ATOM 69 CZ TYR A 5 -5.080 -8.220 -5.583 1.00 0.00 C ATOM 70 OH TYR A 5 -5.888 -9.358 -5.385 1.00 0.00 O ATOM 0 H TYR A 5 -4.060 -3.862 -3.097 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.192 -4.345 -3.977 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.196 -4.001 -6.802 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.752 -4.838 -6.269 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.140 -6.854 -4.542 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.212 -5.142 -7.011 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.464 -8.943 -4.357 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.538 -7.221 -6.813 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.713 -9.268 -5.906 1.00 0.00 H new ATOM 80 N GLY A 6 -2.644 -1.356 -4.286 1.00 0.00 N ATOM 81 CA GLY A 6 -2.056 -0.028 -4.243 1.00 0.00 C ATOM 82 C GLY A 6 -0.878 0.001 -3.335 1.00 0.00 C ATOM 83 O GLY A 6 -0.601 -0.964 -2.640 1.00 0.00 O ATOM 0 H GLY A 6 -3.553 -1.406 -3.827 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.755 0.273 -5.246 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.800 0.693 -3.904 1.00 0.00 H new ATOM 87 N GLN A 7 -0.163 1.119 -3.275 1.00 0.00 N ATOM 88 CA GLN A 7 0.962 1.233 -2.383 1.00 0.00 C ATOM 89 C GLN A 7 0.500 1.824 -1.069 1.00 0.00 C ATOM 90 O GLN A 7 -0.444 2.602 -1.061 1.00 0.00 O ATOM 91 CB GLN A 7 2.025 2.115 -3.050 1.00 0.00 C ATOM 92 CG GLN A 7 3.326 2.228 -2.237 1.00 0.00 C ATOM 93 CD GLN A 7 4.397 2.885 -3.096 1.00 0.00 C ATOM 94 OE1 GLN A 7 4.128 3.504 -4.121 1.00 0.00 O ATOM 95 NE2 GLN A 7 5.668 2.712 -2.690 1.00 0.00 N ATOM 0 H GLN A 7 -0.349 1.951 -3.835 1.00 0.00 H new ATOM 0 HA GLN A 7 1.396 0.255 -2.178 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.256 1.710 -4.035 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.614 3.113 -3.204 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.155 2.815 -1.335 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.656 1.240 -1.916 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.864 2.193 -1.834 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.436 3.100 -3.238 1.00 0.00 H new ATOM 104 N CYS A 8 1.127 1.461 0.063 1.00 0.00 N ATOM 105 CA CYS A 8 0.803 2.056 1.356 1.00 0.00 C ATOM 106 C CYS A 8 2.025 2.425 2.176 1.00 0.00 C ATOM 107 O CYS A 8 1.932 3.141 3.169 1.00 0.00 O ATOM 108 CB CYS A 8 -0.053 1.083 2.186 1.00 0.00 C ATOM 109 SG CYS A 8 0.757 -0.521 2.498 1.00 0.00 S ATOM 0 H CYS A 8 1.862 0.755 0.101 1.00 0.00 H new ATOM 0 HA CYS A 8 0.260 2.974 1.132 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.295 1.550 3.141 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.996 0.909 1.668 1.00 0.00 H new ATOM 114 N GLY A 9 3.220 1.960 1.770 1.00 0.00 N ATOM 115 CA GLY A 9 4.426 2.178 2.559 1.00 0.00 C ATOM 116 C GLY A 9 5.667 1.893 1.774 1.00 0.00 C ATOM 117 O GLY A 9 6.294 0.853 1.884 1.00 0.00 O ATOM 0 H GLY A 9 3.367 1.437 0.907 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.448 3.210 2.910 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.401 1.541 3.443 1.00 0.00 H new ATOM 121 N GLY A 10 6.112 2.810 0.920 1.00 0.00 N ATOM 122 CA GLY A 10 7.422 2.652 0.312 1.00 0.00 C ATOM 123 C GLY A 10 8.090 3.960 0.424 1.00 0.00 C ATOM 124 O GLY A 10 7.427 4.976 0.555 1.00 0.00 O ATOM 0 H GLY A 10 5.599 3.647 0.641 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.996 1.877 0.821 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.333 2.349 -0.731 1.00 0.00 H new ATOM 128 N ILE A 11 9.421 3.990 0.325 1.00 0.00 N ATOM 129 CA ILE A 11 10.194 5.226 0.313 1.00 0.00 C ATOM 130 C ILE A 11 9.743 6.201 -0.771 1.00 0.00 C ATOM 131 O ILE A 11 9.605 7.401 -0.551 1.00 0.00 O ATOM 132 CB ILE A 11 11.671 4.871 0.156 1.00 0.00 C ATOM 133 CG1 ILE A 11 12.230 4.324 1.494 1.00 0.00 C ATOM 134 CG2 ILE A 11 12.504 6.057 -0.387 1.00 0.00 C ATOM 135 CD1 ILE A 11 12.730 5.423 2.439 1.00 0.00 C ATOM 0 H ILE A 11 9.993 3.149 0.251 1.00 0.00 H new ATOM 0 HA ILE A 11 10.028 5.744 1.258 1.00 0.00 H new ATOM 0 HB ILE A 11 11.754 4.084 -0.594 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.452 3.749 1.996 1.00 0.00 H new ATOM 0 HG13 ILE A 11 13.049 3.636 1.283 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.547 5.756 -0.481 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.122 6.353 -1.364 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.430 6.899 0.301 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.108 4.970 3.356 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.530 5.983 1.955 1.00 0.00 H new ATOM 0 HD13 ILE A 11 11.908 6.098 2.679 1.00 0.00 H new ATOM 147 N GLY A 12 9.437 5.676 -1.973 1.00 0.00 N ATOM 148 CA GLY A 12 8.827 6.450 -3.045 1.00 0.00 C ATOM 149 C GLY A 12 7.345 6.283 -3.024 1.00 0.00 C ATOM 150 O GLY A 12 6.777 5.636 -3.897 1.00 0.00 O ATOM 0 H GLY A 12 9.610 4.701 -2.218 1.00 0.00 H new ATOM 0 HA2 GLY A 12 9.083 7.504 -2.933 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.223 6.126 -4.008 1.00 0.00 H new ATOM 154 N TYR A 13 6.683 6.837 -2.002 1.00 0.00 N ATOM 155 CA TYR A 13 5.254 6.755 -1.887 1.00 0.00 C ATOM 156 C TYR A 13 4.666 8.082 -1.434 1.00 0.00 C ATOM 157 O TYR A 13 5.074 8.660 -0.433 1.00 0.00 O ATOM 158 CB TYR A 13 4.892 5.639 -0.879 1.00 0.00 C ATOM 159 CG TYR A 13 3.430 5.454 -0.790 1.00 0.00 C ATOM 160 CD1 TYR A 13 2.663 5.454 -1.967 1.00 0.00 C ATOM 161 CD2 TYR A 13 2.805 5.352 0.462 1.00 0.00 C ATOM 162 CE1 TYR A 13 1.282 5.418 -1.896 1.00 0.00 C ATOM 163 CE2 TYR A 13 1.412 5.312 0.533 1.00 0.00 C ATOM 164 CZ TYR A 13 0.688 5.366 -0.655 1.00 0.00 C ATOM 165 OH TYR A 13 -0.666 5.265 -0.682 1.00 0.00 O ATOM 0 H TYR A 13 7.135 7.348 -1.244 1.00 0.00 H new ATOM 0 HA TYR A 13 4.833 6.521 -2.865 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.362 4.704 -1.184 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.290 5.890 0.104 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.153 5.482 -2.929 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.397 5.305 1.364 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.683 5.430 -2.794 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.908 5.241 1.486 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.923 4.422 -1.110 1.00 0.00 H new ATOM 175 N SER A 14 3.670 8.604 -2.167 1.00 0.00 N ATOM 176 CA SER A 14 3.043 9.874 -1.832 1.00 0.00 C ATOM 177 C SER A 14 1.541 9.749 -1.901 1.00 0.00 C ATOM 178 O SER A 14 0.873 10.393 -2.704 1.00 0.00 O ATOM 179 CB SER A 14 3.504 11.015 -2.768 1.00 0.00 C ATOM 180 OG SER A 14 4.924 11.146 -2.711 1.00 0.00 O ATOM 0 H SER A 14 3.286 8.156 -2.999 1.00 0.00 H new ATOM 0 HA SER A 14 3.350 10.125 -0.817 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.190 10.807 -3.791 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.031 11.952 -2.474 1.00 0.00 H new ATOM 0 HG SER A 14 5.210 11.869 -3.307 1.00 0.00 H new ATOM 186 N GLY A 15 0.956 8.881 -1.057 1.00 0.00 N ATOM 187 CA GLY A 15 -0.486 8.710 -0.995 1.00 0.00 C ATOM 188 C GLY A 15 -0.918 8.272 0.381 1.00 0.00 C ATOM 189 O GLY A 15 -0.092 8.192 1.288 1.00 0.00 O ATOM 0 H GLY A 15 1.474 8.288 -0.408 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.979 9.647 -1.254 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.800 7.971 -1.732 1.00 0.00 H new ATOM 193 N PRO A 16 -2.209 8.002 0.587 1.00 0.00 N ATOM 194 CA PRO A 16 -2.756 7.464 1.831 1.00 0.00 C ATOM 195 C PRO A 16 -1.984 6.323 2.493 1.00 0.00 C ATOM 196 O PRO A 16 -1.711 5.322 1.856 1.00 0.00 O ATOM 197 CB PRO A 16 -4.196 7.046 1.478 1.00 0.00 C ATOM 198 CG PRO A 16 -4.527 7.667 0.103 1.00 0.00 C ATOM 199 CD PRO A 16 -3.251 8.358 -0.376 1.00 0.00 C ATOM 0 HA PRO A 16 -2.690 8.235 2.599 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.283 5.960 1.441 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.895 7.396 2.237 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.842 6.900 -0.604 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.347 8.380 0.186 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.983 8.028 -1.380 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.387 9.439 -0.421 1.00 0.00 H new ATOM 207 N THR A 17 -1.700 6.365 3.795 1.00 0.00 N ATOM 208 CA THR A 17 -0.820 5.383 4.437 1.00 0.00 C ATOM 209 C THR A 17 -1.575 4.185 4.978 1.00 0.00 C ATOM 210 O THR A 17 -1.188 3.528 5.939 1.00 0.00 O ATOM 211 CB THR A 17 -0.050 6.045 5.562 1.00 0.00 C ATOM 212 OG1 THR A 17 -0.923 6.868 6.334 1.00 0.00 O ATOM 213 CG2 THR A 17 0.999 6.967 4.917 1.00 0.00 C ATOM 0 H THR A 17 -2.068 7.073 4.431 1.00 0.00 H new ATOM 0 HA THR A 17 -0.137 5.017 3.671 1.00 0.00 H new ATOM 0 HB THR A 17 0.400 5.285 6.200 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.418 7.290 7.060 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.576 7.464 5.697 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.668 6.376 4.292 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.497 7.716 4.304 1.00 0.00 H new ATOM 221 N VAL A 18 -2.724 3.879 4.364 1.00 0.00 N ATOM 222 CA VAL A 18 -3.659 2.898 4.863 1.00 0.00 C ATOM 223 C VAL A 18 -4.233 2.251 3.625 1.00 0.00 C ATOM 224 O VAL A 18 -4.471 2.893 2.608 1.00 0.00 O ATOM 225 CB VAL A 18 -4.814 3.508 5.677 1.00 0.00 C ATOM 226 CG1 VAL A 18 -5.593 2.409 6.436 1.00 0.00 C ATOM 227 CG2 VAL A 18 -4.307 4.540 6.699 1.00 0.00 C ATOM 0 H VAL A 18 -3.023 4.320 3.494 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.147 2.212 5.538 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.471 4.005 4.963 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.404 2.864 7.004 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.006 1.696 5.722 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.919 1.890 7.118 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.152 4.948 7.254 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.617 4.058 7.391 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.792 5.347 6.177 1.00 0.00 H new ATOM 237 N CYS A 19 -4.525 0.962 3.652 1.00 0.00 N ATOM 238 CA CYS A 19 -5.030 0.259 2.498 1.00 0.00 C ATOM 239 C CYS A 19 -6.531 0.275 2.471 1.00 0.00 C ATOM 240 O CYS A 19 -7.131 0.504 3.507 1.00 0.00 O ATOM 241 CB CYS A 19 -4.439 -1.134 2.566 1.00 0.00 C ATOM 242 SG CYS A 19 -2.722 -0.986 2.059 1.00 0.00 S ATOM 0 H CYS A 19 -4.416 0.377 4.480 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.736 0.736 1.563 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.512 -1.537 3.576 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.979 -1.817 1.911 1.00 0.00 H new ATOM 247 N ALA A 20 -7.161 0.138 1.273 1.00 0.00 N ATOM 248 CA ALA A 20 -8.604 0.093 1.013 1.00 0.00 C ATOM 249 C ALA A 20 -9.479 -0.441 2.133 1.00 0.00 C ATOM 250 O ALA A 20 -9.054 -1.224 2.961 1.00 0.00 O ATOM 251 CB ALA A 20 -8.963 -0.705 -0.261 1.00 0.00 C ATOM 0 H ALA A 20 -6.625 0.051 0.410 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.826 1.154 0.898 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.044 -0.702 -0.400 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.485 -0.244 -1.126 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.613 -1.732 -0.158 1.00 0.00 H new ATOM 257 N SER A 21 -10.772 -0.088 2.195 1.00 0.00 N ATOM 258 CA SER A 21 -11.579 -0.462 3.363 1.00 0.00 C ATOM 259 C SER A 21 -11.926 -1.964 3.380 1.00 0.00 C ATOM 260 O SER A 21 -12.646 -2.474 4.229 1.00 0.00 O ATOM 261 CB SER A 21 -12.874 0.390 3.387 1.00 0.00 C ATOM 262 OG SER A 21 -13.345 0.568 4.720 1.00 0.00 O ATOM 0 H SER A 21 -11.267 0.438 1.475 1.00 0.00 H new ATOM 0 HA SER A 21 -10.986 -0.265 4.256 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.682 1.362 2.933 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.644 -0.096 2.788 1.00 0.00 H new ATOM 0 HG SER A 21 -14.162 1.110 4.709 1.00 0.00 H new ATOM 268 N GLY A 22 -11.349 -2.703 2.411 1.00 0.00 N ATOM 269 CA GLY A 22 -11.306 -4.146 2.286 1.00 0.00 C ATOM 270 C GLY A 22 -9.909 -4.669 2.044 1.00 0.00 C ATOM 271 O GLY A 22 -9.763 -5.840 1.722 1.00 0.00 O ATOM 0 H GLY A 22 -10.863 -2.251 1.636 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.706 -4.597 3.194 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.953 -4.455 1.465 1.00 0.00 H new ATOM 275 N THR A 23 -8.856 -3.819 2.100 1.00 0.00 N ATOM 276 CA THR A 23 -7.469 -4.231 1.867 1.00 0.00 C ATOM 277 C THR A 23 -6.563 -3.841 3.041 1.00 0.00 C ATOM 278 O THR A 23 -6.744 -2.826 3.707 1.00 0.00 O ATOM 279 CB THR A 23 -6.827 -3.776 0.536 1.00 0.00 C ATOM 280 OG1 THR A 23 -6.622 -2.390 0.376 1.00 0.00 O ATOM 281 CG2 THR A 23 -7.651 -4.189 -0.689 1.00 0.00 C ATOM 0 H THR A 23 -8.955 -2.826 2.310 1.00 0.00 H new ATOM 0 HA THR A 23 -7.547 -5.315 1.784 1.00 0.00 H new ATOM 0 HB THR A 23 -5.861 -4.277 0.598 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.463 -2.190 -0.570 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.154 -3.844 -1.595 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.743 -5.275 -0.717 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.643 -3.743 -0.627 1.00 0.00 H new ATOM 289 N THR A 24 -5.533 -4.650 3.344 1.00 0.00 N ATOM 290 CA THR A 24 -4.567 -4.441 4.429 1.00 0.00 C ATOM 291 C THR A 24 -3.231 -3.930 3.910 1.00 0.00 C ATOM 292 O THR A 24 -2.855 -4.196 2.776 1.00 0.00 O ATOM 293 CB THR A 24 -4.337 -5.704 5.273 1.00 0.00 C ATOM 294 OG1 THR A 24 -3.271 -5.586 6.217 1.00 0.00 O ATOM 295 CG2 THR A 24 -4.006 -6.891 4.356 1.00 0.00 C ATOM 0 H THR A 24 -5.346 -5.502 2.816 1.00 0.00 H new ATOM 0 HA THR A 24 -5.014 -3.681 5.071 1.00 0.00 H new ATOM 0 HB THR A 24 -5.263 -5.855 5.827 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.184 -6.424 6.718 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.844 -7.784 4.960 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.835 -7.063 3.670 1.00 0.00 H new ATOM 0 HG23 THR A 24 -3.103 -6.670 3.786 1.00 0.00 H new ATOM 303 N CYS A 25 -2.466 -3.160 4.720 1.00 0.00 N ATOM 304 CA CYS A 25 -1.136 -2.693 4.354 1.00 0.00 C ATOM 305 C CYS A 25 -0.096 -3.669 4.845 1.00 0.00 C ATOM 306 O CYS A 25 0.199 -3.739 6.037 1.00 0.00 O ATOM 307 CB CYS A 25 -0.833 -1.283 4.948 1.00 0.00 C ATOM 308 SG CYS A 25 0.809 -0.608 4.516 1.00 0.00 S ATOM 0 H CYS A 25 -2.768 -2.852 5.645 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.103 -2.621 3.267 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.598 -0.587 4.605 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.915 -1.336 6.034 1.00 0.00 H new ATOM 313 N GLN A 26 0.503 -4.435 3.920 1.00 0.00 N ATOM 314 CA GLN A 26 1.544 -5.371 4.270 1.00 0.00 C ATOM 315 C GLN A 26 2.791 -4.977 3.516 1.00 0.00 C ATOM 316 O GLN A 26 2.778 -4.638 2.329 1.00 0.00 O ATOM 317 CB GLN A 26 1.178 -6.841 3.960 1.00 0.00 C ATOM 318 CG GLN A 26 -0.257 -7.209 4.416 1.00 0.00 C ATOM 319 CD GLN A 26 -0.592 -8.684 4.201 1.00 0.00 C ATOM 320 OE1 GLN A 26 -1.085 -9.380 5.086 1.00 0.00 O ATOM 321 NE2 GLN A 26 -0.315 -9.198 2.984 1.00 0.00 N ATOM 0 H GLN A 26 0.273 -4.413 2.927 1.00 0.00 H new ATOM 0 HA GLN A 26 1.695 -5.324 5.348 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.270 -7.016 2.888 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.892 -7.501 4.453 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.370 -6.967 5.473 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.974 -6.596 3.870 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.094 -8.606 2.261 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -0.515 -10.179 2.787 1.00 0.00 H new ATOM 330 N VAL A 27 3.919 -4.974 4.239 1.00 0.00 N ATOM 331 CA VAL A 27 5.219 -4.669 3.693 1.00 0.00 C ATOM 332 C VAL A 27 5.679 -5.657 2.634 1.00 0.00 C ATOM 333 O VAL A 27 5.479 -6.862 2.751 1.00 0.00 O ATOM 334 CB VAL A 27 6.258 -4.412 4.788 1.00 0.00 C ATOM 335 CG1 VAL A 27 7.632 -4.031 4.190 1.00 0.00 C ATOM 336 CG2 VAL A 27 5.758 -3.288 5.728 1.00 0.00 C ATOM 0 H VAL A 27 3.938 -5.189 5.236 1.00 0.00 H new ATOM 0 HA VAL A 27 5.110 -3.728 3.155 1.00 0.00 H new ATOM 0 HB VAL A 27 6.387 -5.334 5.355 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.344 -3.856 4.997 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.992 -4.843 3.558 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.530 -3.125 3.593 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.500 -3.108 6.506 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.605 -2.374 5.154 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.817 -3.590 6.187 1.00 0.00 H new ATOM 346 N LEU A 28 6.291 -5.144 1.550 1.00 0.00 N ATOM 347 CA LEU A 28 6.840 -5.959 0.490 1.00 0.00 C ATOM 348 C LEU A 28 8.344 -6.005 0.664 1.00 0.00 C ATOM 349 O LEU A 28 8.927 -6.943 1.198 1.00 0.00 O ATOM 350 CB LEU A 28 6.469 -5.368 -0.905 1.00 0.00 C ATOM 351 CG LEU A 28 5.669 -6.344 -1.778 1.00 0.00 C ATOM 352 CD1 LEU A 28 4.184 -6.045 -1.627 1.00 0.00 C ATOM 353 CD2 LEU A 28 6.089 -6.303 -3.257 1.00 0.00 C ATOM 0 H LEU A 28 6.411 -4.142 1.400 1.00 0.00 H new ATOM 0 HA LEU A 28 6.426 -6.966 0.541 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.889 -4.456 -0.764 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.383 -5.087 -1.429 1.00 0.00 H new ATOM 0 HG LEU A 28 5.882 -7.356 -1.432 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.609 -6.735 -2.245 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.893 -6.164 -0.583 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.985 -5.022 -1.945 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.489 -7.014 -3.825 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.933 -5.299 -3.652 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.143 -6.567 -3.343 1.00 0.00 H new ATOM 365 N ASN A 29 9.017 -4.935 0.220 1.00 0.00 N ATOM 366 CA ASN A 29 10.450 -4.855 0.132 1.00 0.00 C ATOM 367 C ASN A 29 10.839 -3.745 1.095 1.00 0.00 C ATOM 368 O ASN A 29 9.960 -2.996 1.521 1.00 0.00 O ATOM 369 CB ASN A 29 10.947 -4.502 -1.315 1.00 0.00 C ATOM 370 CG ASN A 29 10.141 -5.189 -2.417 1.00 0.00 C ATOM 371 OD1 ASN A 29 9.693 -6.324 -2.318 1.00 0.00 O ATOM 372 ND2 ASN A 29 9.916 -4.464 -3.538 1.00 0.00 N ATOM 0 H ASN A 29 8.549 -4.084 -0.093 1.00 0.00 H new ATOM 0 HA ASN A 29 10.903 -5.816 0.374 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.895 -3.422 -1.456 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.995 -4.786 -1.411 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.372 -4.863 -4.303 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.290 -3.519 -3.618 1.00 0.00 H new ATOM 379 N PRO A 30 12.099 -3.493 1.427 1.00 0.00 N ATOM 380 CA PRO A 30 12.463 -2.449 2.395 1.00 0.00 C ATOM 381 C PRO A 30 12.244 -1.040 1.837 1.00 0.00 C ATOM 382 O PRO A 30 12.535 -0.054 2.503 1.00 0.00 O ATOM 383 CB PRO A 30 13.968 -2.708 2.662 1.00 0.00 C ATOM 384 CG PRO A 30 14.287 -4.099 2.091 1.00 0.00 C ATOM 385 CD PRO A 30 13.231 -4.321 1.018 1.00 0.00 C ATOM 0 HA PRO A 30 11.850 -2.494 3.295 1.00 0.00 H new ATOM 0 HB2 PRO A 30 14.582 -1.944 2.185 1.00 0.00 H new ATOM 0 HB3 PRO A 30 14.183 -2.670 3.730 1.00 0.00 H new ATOM 0 HG2 PRO A 30 15.293 -4.135 1.672 1.00 0.00 H new ATOM 0 HG3 PRO A 30 14.236 -4.867 2.863 1.00 0.00 H new ATOM 0 HD2 PRO A 30 13.599 -4.029 0.035 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.949 -5.372 0.953 1.00 0.00 H new ATOM 393 N TYR A 31 11.733 -0.938 0.599 1.00 0.00 N ATOM 394 CA TYR A 31 11.470 0.289 -0.113 1.00 0.00 C ATOM 395 C TYR A 31 10.060 0.291 -0.700 1.00 0.00 C ATOM 396 O TYR A 31 9.680 1.216 -1.416 1.00 0.00 O ATOM 397 CB TYR A 31 12.534 0.493 -1.237 1.00 0.00 C ATOM 398 CG TYR A 31 13.858 0.892 -0.625 1.00 0.00 C ATOM 399 CD1 TYR A 31 14.713 -0.062 -0.045 1.00 0.00 C ATOM 400 CD2 TYR A 31 14.255 2.240 -0.615 1.00 0.00 C ATOM 401 CE1 TYR A 31 15.880 0.333 0.621 1.00 0.00 C ATOM 402 CE2 TYR A 31 15.440 2.637 0.025 1.00 0.00 C ATOM 403 CZ TYR A 31 16.246 1.678 0.648 1.00 0.00 C ATOM 404 OH TYR A 31 17.456 2.030 1.272 1.00 0.00 O ATOM 0 H TYR A 31 11.485 -1.763 0.053 1.00 0.00 H new ATOM 0 HA TYR A 31 11.538 1.118 0.592 1.00 0.00 H new ATOM 0 HB2 TYR A 31 12.651 -0.426 -1.811 1.00 0.00 H new ATOM 0 HB3 TYR A 31 12.198 1.262 -1.933 1.00 0.00 H new ATOM 0 HD1 TYR A 31 14.467 -1.111 -0.114 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.641 2.980 -1.106 1.00 0.00 H new ATOM 0 HE1 TYR A 31 16.496 -0.404 1.114 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.728 3.678 0.036 1.00 0.00 H new ATOM 0 HH TYR A 31 17.584 3.000 1.215 1.00 0.00 H new ATOM 414 N TYR A 32 9.223 -0.732 -0.413 1.00 0.00 N ATOM 415 CA TYR A 32 7.900 -0.818 -1.012 1.00 0.00 C ATOM 416 C TYR A 32 6.938 -1.617 -0.127 1.00 0.00 C ATOM 417 O TYR A 32 7.317 -2.597 0.499 1.00 0.00 O ATOM 418 CB TYR A 32 7.999 -1.408 -2.456 1.00 0.00 C ATOM 419 CG TYR A 32 6.659 -1.470 -3.138 1.00 0.00 C ATOM 420 CD1 TYR A 32 6.086 -0.313 -3.679 1.00 0.00 C ATOM 421 CD2 TYR A 32 5.957 -2.676 -3.236 1.00 0.00 C ATOM 422 CE1 TYR A 32 4.792 -0.340 -4.223 1.00 0.00 C ATOM 423 CE2 TYR A 32 4.673 -2.715 -3.790 1.00 0.00 C ATOM 424 CZ TYR A 32 4.078 -1.541 -4.256 1.00 0.00 C ATOM 425 OH TYR A 32 2.771 -1.589 -4.773 1.00 0.00 O ATOM 0 H TYR A 32 9.450 -1.495 0.225 1.00 0.00 H new ATOM 0 HA TYR A 32 7.487 0.188 -1.090 1.00 0.00 H new ATOM 0 HB2 TYR A 32 8.679 -0.798 -3.050 1.00 0.00 H new ATOM 0 HB3 TYR A 32 8.427 -2.409 -2.409 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.646 0.611 -3.678 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.412 -3.588 -2.880 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.350 0.564 -4.615 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.142 -3.653 -3.857 1.00 0.00 H new ATOM 0 HH TYR A 32 2.430 -2.506 -4.717 1.00 0.00 H new ATOM 435 N SER A 33 5.653 -1.237 -0.055 1.00 0.00 N ATOM 436 CA SER A 33 4.630 -1.975 0.680 1.00 0.00 C ATOM 437 C SER A 33 3.336 -1.726 -0.019 1.00 0.00 C ATOM 438 O SER A 33 3.101 -0.604 -0.473 1.00 0.00 O ATOM 439 CB SER A 33 4.412 -1.509 2.134 1.00 0.00 C ATOM 440 OG SER A 33 5.625 -1.625 2.865 1.00 0.00 O ATOM 0 H SER A 33 5.297 -0.398 -0.513 1.00 0.00 H new ATOM 0 HA SER A 33 4.958 -3.014 0.711 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.067 -0.475 2.146 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.634 -2.110 2.605 1.00 0.00 H new ATOM 0 HG SER A 33 6.176 -0.829 2.713 1.00 0.00 H new ATOM 446 N GLN A 34 2.470 -2.743 -0.122 1.00 0.00 N ATOM 447 CA GLN A 34 1.276 -2.644 -0.930 1.00 0.00 C ATOM 448 C GLN A 34 0.049 -3.003 -0.117 1.00 0.00 C ATOM 449 O GLN A 34 0.107 -3.347 1.060 1.00 0.00 O ATOM 450 CB GLN A 34 1.346 -3.555 -2.190 1.00 0.00 C ATOM 451 CG GLN A 34 0.974 -5.044 -1.964 1.00 0.00 C ATOM 452 CD GLN A 34 0.958 -5.888 -3.240 1.00 0.00 C ATOM 453 OE1 GLN A 34 1.447 -7.013 -3.291 1.00 0.00 O ATOM 454 NE2 GLN A 34 0.320 -5.366 -4.308 1.00 0.00 N ATOM 0 H GLN A 34 2.586 -3.640 0.350 1.00 0.00 H new ATOM 0 HA GLN A 34 1.205 -1.608 -1.263 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.681 -3.145 -2.950 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.358 -3.509 -2.593 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.684 -5.481 -1.262 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.009 -5.094 -1.496 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.083 -4.430 -4.254 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.240 -5.907 -5.169 1.00 0.00 H new ATOM 463 N CYS A 35 -1.114 -2.917 -0.779 1.00 0.00 N ATOM 464 CA CYS A 35 -2.415 -3.144 -0.203 1.00 0.00 C ATOM 465 C CYS A 35 -3.102 -4.418 -0.648 1.00 0.00 C ATOM 466 O CYS A 35 -3.278 -4.655 -1.835 1.00 0.00 O ATOM 467 CB CYS A 35 -3.334 -1.982 -0.618 1.00 0.00 C ATOM 468 SG CYS A 35 -2.839 -0.426 0.125 1.00 0.00 S ATOM 0 H CYS A 35 -1.158 -2.677 -1.769 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.250 -3.224 0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.324 -1.883 -1.703 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.359 -2.211 -0.328 1.00 0.00 H new ATOM 473 N LEU A 36 -3.556 -5.270 0.273 1.00 0.00 N ATOM 474 CA LEU A 36 -4.054 -6.592 -0.055 1.00 0.00 C ATOM 475 C LEU A 36 -5.477 -6.799 0.486 1.00 0.00 C ATOM 476 O LEU A 36 -5.651 -6.762 1.723 1.00 0.00 O ATOM 477 CB LEU A 36 -3.189 -7.722 0.538 1.00 0.00 C ATOM 478 CG LEU A 36 -1.683 -7.648 0.224 1.00 0.00 C ATOM 479 CD1 LEU A 36 -1.424 -7.550 -1.283 1.00 0.00 C ATOM 480 CD2 LEU A 36 -0.976 -6.531 1.009 1.00 0.00 C ATOM 481 OXT LEU A 36 -6.410 -6.981 -0.331 1.00 0.00 O ATOM 0 H LEU A 36 -3.586 -5.054 1.269 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.029 -6.642 -1.144 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.316 -7.721 1.621 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.571 -8.676 0.173 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.242 -8.585 0.564 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.351 -7.500 -1.465 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.836 -8.428 -1.781 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.901 -6.653 -1.677 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.083 -6.520 0.752 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.421 -5.569 0.754 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.089 -6.710 2.078 1.00 0.00 H new TER 493 LEU A 36 HETATM 494 C1 MAN A 101 -10.115 3.295 1.664 1.00 0.00 C HETATM 495 C2 MAN A 101 -9.808 3.362 0.185 1.00 0.00 C HETATM 496 C3 MAN A 101 -9.884 4.819 -0.221 1.00 0.00 C HETATM 497 C4 MAN A 101 -11.269 5.338 -0.001 1.00 0.00 C HETATM 498 C5 MAN A 101 -11.705 5.052 1.435 1.00 0.00 C HETATM 499 C6 MAN A 101 -13.175 5.338 1.617 1.00 0.00 C HETATM 500 O1 MAN A 101 -9.199 4.134 2.374 1.00 0.00 O HETATM 501 O2 MAN A 101 -10.653 2.510 -0.591 1.00 0.00 O HETATM 502 O3 MAN A 101 -9.388 5.110 -1.529 1.00 0.00 O HETATM 503 O4 MAN A 101 -11.291 6.739 -0.245 1.00 0.00 O HETATM 504 O5 MAN A 101 -11.463 3.698 1.862 1.00 0.00 O HETATM 505 O6 MAN A 101 -13.619 5.085 2.951 1.00 0.00 O HETATM 0 HO6 MAN A 101 -13.146 4.305 3.311 1.00 0.00 H new HETATM 0 HO4 MAN A 101 -10.669 6.954 -0.971 1.00 0.00 H new HETATM 0 HO3 MAN A 101 -9.251 4.273 -2.020 1.00 0.00 H new HETATM 0 HO2 MAN A 101 -10.212 2.296 -1.439 1.00 0.00 H new HETATM 0 H62 MAN A 101 -13.374 6.379 1.362 1.00 0.00 H new HETATM 0 H61 MAN A 101 -13.750 4.725 0.923 1.00 0.00 H new HETATM 0 H5 MAN A 101 -11.093 5.713 2.049 1.00 0.00 H new HETATM 0 H4 MAN A 101 -11.957 4.842 -0.685 1.00 0.00 H new HETATM 0 H3 MAN A 101 -9.195 5.355 0.431 1.00 0.00 H new HETATM 0 H2 MAN A 101 -8.806 2.981 -0.013 1.00 0.00 H new HETATM 0 H1 MAN A 101 -9.998 2.280 2.044 1.00 0.00 H new HETATM 517 C1 MAN A 102 -6.805 2.481 -6.542 1.00 0.00 C HETATM 518 C2 MAN A 102 -5.670 1.756 -7.255 1.00 0.00 C HETATM 519 C3 MAN A 102 -4.399 2.015 -6.485 1.00 0.00 C HETATM 520 C4 MAN A 102 -4.113 3.503 -6.461 1.00 0.00 C HETATM 521 C5 MAN A 102 -5.331 4.269 -5.942 1.00 0.00 C HETATM 522 C6 MAN A 102 -5.190 5.767 -6.056 1.00 0.00 C HETATM 523 O1 MAN A 102 -6.923 2.098 -5.152 1.00 0.00 O HETATM 524 O2 MAN A 102 -5.537 2.150 -8.623 1.00 0.00 O HETATM 525 O3 MAN A 102 -3.306 1.241 -6.979 1.00 0.00 O HETATM 526 O4 MAN A 102 -2.967 3.787 -5.660 1.00 0.00 O HETATM 527 O5 MAN A 102 -6.559 3.891 -6.598 1.00 0.00 O HETATM 528 O6 MAN A 102 -6.249 6.409 -5.345 1.00 0.00 O HETATM 0 HO6 MAN A 102 -7.041 5.832 -5.347 1.00 0.00 H new HETATM 0 HO4 MAN A 102 -2.608 4.666 -5.902 1.00 0.00 H new HETATM 0 HO3 MAN A 102 -2.465 1.710 -6.798 1.00 0.00 H new HETATM 0 HO2 MAN A 102 -5.875 3.063 -8.735 1.00 0.00 H new HETATM 0 H62 MAN A 102 -4.227 6.082 -5.654 1.00 0.00 H new HETATM 0 H61 MAN A 102 -5.211 6.065 -7.104 1.00 0.00 H new HETATM 0 H5 MAN A 102 -5.378 3.991 -4.889 1.00 0.00 H new HETATM 0 H4 MAN A 102 -3.904 3.828 -7.480 1.00 0.00 H new HETATM 0 H3 MAN A 102 -4.536 1.687 -5.455 1.00 0.00 H new HETATM 0 H2 MAN A 102 -5.891 0.689 -7.280 1.00 0.00 H new HETATM 0 H1 MAN A 102 -7.733 2.210 -7.046 1.00 0.00 H new