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= 1.03 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.433 K(o=1.5,f=-1.6!) USER MOD Set 2.1: A 2 GLN : amide:sc= -1.88! K(o=-1.5!,f=0.25) USER MOD Set 2.2: A 13 TYR OH : rot 30:sc= 0.391 USER MOD Single : A 1 THR N :NH3+ -148:sc= 0.174 (180deg=0.012) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -0.451 X(o=-0.45,f=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.0867 K(o=-0.087,f=-0.82) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0917 USER MOD Single : A 21 SER OG : rot 180:sc= -0.0125 USER MOD Single : A 23 THR OG1 : rot -9:sc= 0.147 USER MOD Single : A 24 THR OG1 : rot 11:sc= 1.21 USER MOD Single : A 26 GLN : amide:sc= -0.27 K(o=-0.27,f=-1.5) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.34) 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 146:sc= 0.0719 USER MOD Single : A 101 MAN O3 : rot 144:sc= 0.115 USER MOD Single : A 101 MAN O4 : rot -135:sc= 0.455 USER MOD Single : A 101 MAN O6 : rot 180:sc= 0.45 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.593 6.715 -2.648 1.00 0.00 N ATOM 2 CA THR A 1 -7.353 6.017 -2.970 1.00 0.00 C ATOM 3 C THR A 1 -6.224 6.522 -2.094 1.00 0.00 C ATOM 4 O THR A 1 -6.251 7.665 -1.639 1.00 0.00 O ATOM 5 CB THR A 1 -6.941 6.279 -4.419 1.00 0.00 C ATOM 6 OG1 THR A 1 -7.082 7.714 -4.660 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.809 5.463 -5.374 1.00 0.00 C ATOM 0 H1 THR A 1 -9.400 6.076 -2.797 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.572 7.020 -1.654 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.693 7.548 -3.263 1.00 0.00 H new ATOM 0 HA THR A 1 -7.531 4.954 -2.809 1.00 0.00 H new ATOM 0 HB THR A 1 -5.909 5.974 -4.593 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.504 5.660 -6.402 1.00 0.00 H new ATOM 0 HG22 THR A 1 -7.690 4.401 -5.157 1.00 0.00 H new ATOM 0 HG23 THR A 1 -8.854 5.744 -5.246 1.00 0.00 H new ATOM 16 N GLN A 2 -5.238 5.688 -1.871 1.00 0.00 N ATOM 17 CA GLN A 2 -4.066 6.086 -1.149 1.00 0.00 C ATOM 18 C GLN A 2 -3.149 6.791 -2.147 1.00 0.00 C ATOM 19 O GLN A 2 -3.021 6.353 -3.294 1.00 0.00 O ATOM 20 CB GLN A 2 -3.351 4.866 -0.573 1.00 0.00 C ATOM 21 CG GLN A 2 -2.271 5.214 0.444 1.00 0.00 C ATOM 22 CD GLN A 2 -2.834 5.710 1.773 1.00 0.00 C ATOM 23 OE1 GLN A 2 -2.225 6.553 2.452 1.00 0.00 O ATOM 24 NE2 GLN A 2 -3.950 5.162 2.188 1.00 0.00 N ATOM 0 H GLN A 2 -5.230 4.718 -2.186 1.00 0.00 H new ATOM 0 HA GLN A 2 -4.333 6.741 -0.319 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.086 4.214 -0.101 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -2.901 4.301 -1.389 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -1.654 4.334 0.624 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.619 5.980 0.024 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.427 4.472 1.607 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -4.342 5.425 3.092 1.00 0.00 H new ATOM 33 N SER A 3 -2.561 7.872 -1.745 1.00 0.00 N ATOM 34 CA SER A 3 -1.705 8.637 -2.613 1.00 0.00 C ATOM 35 C SER A 3 -0.280 8.053 -2.662 1.00 0.00 C ATOM 36 O SER A 3 0.069 7.160 -1.871 1.00 0.00 O ATOM 37 CB SER A 3 -1.707 10.085 -2.143 1.00 0.00 C ATOM 38 OG SER A 3 -3.055 10.563 -2.056 1.00 0.00 O ATOM 0 H SER A 3 -2.657 8.255 -0.805 1.00 0.00 H new ATOM 0 HA SER A 3 -2.086 8.590 -3.633 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.220 10.162 -1.171 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.136 10.703 -2.836 1.00 0.00 H new ATOM 0 HG SER A 3 -3.053 11.495 -1.752 1.00 0.00 H new ATOM 44 N HIS A 4 0.514 8.550 -3.598 1.00 0.00 N ATOM 45 CA HIS A 4 1.896 8.120 -3.809 1.00 0.00 C ATOM 46 C HIS A 4 2.706 8.305 -2.508 1.00 0.00 C ATOM 47 O HIS A 4 2.630 9.353 -1.879 1.00 0.00 O ATOM 48 CB HIS A 4 2.484 8.952 -4.963 1.00 0.00 C ATOM 49 CG HIS A 4 3.802 8.494 -5.515 1.00 0.00 C ATOM 50 ND1 HIS A 4 4.787 9.362 -5.905 1.00 0.00 N ATOM 51 CD2 HIS A 4 4.252 7.262 -5.837 1.00 0.00 C ATOM 52 CE1 HIS A 4 5.779 8.690 -6.445 1.00 0.00 C ATOM 53 NE2 HIS A 4 5.480 7.413 -6.411 1.00 0.00 N ATOM 0 H HIS A 4 0.214 9.278 -4.247 1.00 0.00 H new ATOM 0 HA HIS A 4 1.938 7.063 -4.072 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.759 8.966 -5.777 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.597 9.980 -4.619 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.735 6.329 -5.671 1.00 0.00 H new ATOM 0 HE1 HIS A 4 6.686 9.116 -6.848 1.00 0.00 H new ATOM 0 HE2 HIS A 4 6.070 6.656 -6.757 1.00 0.00 H new ATOM 62 N TYR A 5 3.424 7.245 -2.106 1.00 0.00 N ATOM 63 CA TYR A 5 4.225 7.188 -0.856 1.00 0.00 C ATOM 64 C TYR A 5 3.379 7.028 0.402 1.00 0.00 C ATOM 65 O TYR A 5 3.886 7.155 1.516 1.00 0.00 O ATOM 66 CB TYR A 5 5.236 8.342 -0.703 1.00 0.00 C ATOM 67 CG TYR A 5 6.489 8.198 -1.533 1.00 0.00 C ATOM 68 CD1 TYR A 5 7.666 7.734 -0.962 1.00 0.00 C ATOM 69 CD2 TYR A 5 6.503 8.527 -2.872 1.00 0.00 C ATOM 70 CE1 TYR A 5 8.817 7.606 -1.704 1.00 0.00 C ATOM 71 CE2 TYR A 5 7.651 8.399 -3.622 1.00 0.00 C ATOM 72 CZ TYR A 5 8.801 7.940 -3.036 1.00 0.00 C ATOM 73 OH TYR A 5 9.949 7.827 -3.789 1.00 0.00 O ATOM 0 H TYR A 5 3.470 6.381 -2.647 1.00 0.00 H new ATOM 0 HA TYR A 5 4.811 6.276 -0.967 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.744 9.276 -0.972 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.519 8.422 0.347 1.00 0.00 H new ATOM 0 HD1 TYR A 5 7.678 7.468 0.085 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.600 8.891 -3.340 1.00 0.00 H new ATOM 0 HE1 TYR A 5 9.725 7.246 -1.243 1.00 0.00 H new ATOM 0 HE2 TYR A 5 7.645 8.660 -4.670 1.00 0.00 H new ATOM 0 HH TYR A 5 9.764 8.102 -4.711 1.00 0.00 H new ATOM 83 N GLY A 6 2.119 6.722 0.233 1.00 0.00 N ATOM 84 CA GLY A 6 1.281 6.453 1.370 1.00 0.00 C ATOM 85 C GLY A 6 1.204 4.965 1.623 1.00 0.00 C ATOM 86 O GLY A 6 1.517 4.168 0.721 1.00 0.00 O ATOM 0 H GLY A 6 1.655 6.653 -0.673 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.677 6.959 2.251 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.281 6.852 1.196 1.00 0.00 H new ATOM 90 N GLN A 7 0.804 4.581 2.820 1.00 0.00 N ATOM 91 CA GLN A 7 0.671 3.182 3.173 1.00 0.00 C ATOM 92 C GLN A 7 -0.663 2.688 2.642 1.00 0.00 C ATOM 93 O GLN A 7 -1.696 3.022 3.185 1.00 0.00 O ATOM 94 CB GLN A 7 0.745 3.003 4.702 1.00 0.00 C ATOM 95 CG GLN A 7 0.865 1.549 5.182 1.00 0.00 C ATOM 96 CD GLN A 7 0.992 1.446 6.702 1.00 0.00 C ATOM 97 OE1 GLN A 7 1.494 2.355 7.355 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.591 0.337 7.271 1.00 0.00 N ATOM 0 H GLN A 7 0.563 5.227 3.572 1.00 0.00 H new ATOM 0 HA GLN A 7 1.485 2.605 2.734 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.600 3.565 5.077 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.147 3.444 5.148 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.010 0.988 4.854 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.734 1.086 4.715 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.176 -0.405 6.707 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.693 0.215 8.279 1.00 0.00 H new ATOM 107 N CYS A 8 -0.622 1.924 1.574 1.00 0.00 N ATOM 108 CA CYS A 8 -1.816 1.458 0.893 1.00 0.00 C ATOM 109 C CYS A 8 -2.600 0.459 1.707 1.00 0.00 C ATOM 110 O CYS A 8 -3.730 0.714 2.079 1.00 0.00 O ATOM 111 CB CYS A 8 -1.455 0.892 -0.477 1.00 0.00 C ATOM 112 SG CYS A 8 0.028 -0.175 -0.469 1.00 0.00 S ATOM 0 H CYS A 8 0.247 1.604 1.147 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.469 2.320 0.759 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.301 0.319 -0.857 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.293 1.718 -1.169 1.00 0.00 H new ATOM 117 N GLY A 9 -2.005 -0.661 1.999 1.00 0.00 N ATOM 118 CA GLY A 9 -2.724 -1.651 2.725 1.00 0.00 C ATOM 119 C GLY A 9 -1.905 -2.845 3.046 1.00 0.00 C ATOM 120 O GLY A 9 -1.917 -3.834 2.316 1.00 0.00 O ATOM 0 H GLY A 9 -1.046 -0.903 1.750 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.098 -1.214 3.651 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.593 -1.959 2.144 1.00 0.00 H new ATOM 124 N GLY A 10 -1.153 -2.734 4.094 1.00 0.00 N ATOM 125 CA GLY A 10 -0.423 -3.856 4.607 1.00 0.00 C ATOM 126 C GLY A 10 -1.201 -4.422 5.761 1.00 0.00 C ATOM 127 O GLY A 10 -2.249 -3.849 6.119 1.00 0.00 O ATOM 0 H GLY A 10 -1.026 -1.869 4.619 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.287 -4.610 3.832 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.571 -3.549 4.931 1.00 0.00 H new ATOM 131 N ILE A 11 -0.735 -5.498 6.353 1.00 0.00 N ATOM 132 CA ILE A 11 -1.446 -6.108 7.474 1.00 0.00 C ATOM 133 C ILE A 11 -1.525 -5.122 8.654 1.00 0.00 C ATOM 134 O ILE A 11 -0.498 -4.666 9.180 1.00 0.00 O ATOM 135 CB ILE A 11 -0.783 -7.446 7.925 1.00 0.00 C ATOM 136 CG1 ILE A 11 -0.757 -8.443 6.753 1.00 0.00 C ATOM 137 CG2 ILE A 11 -1.533 -8.049 9.121 1.00 0.00 C ATOM 138 CD1 ILE A 11 -0.063 -9.755 7.069 1.00 0.00 C ATOM 0 H ILE A 11 0.127 -5.973 6.086 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.455 -6.343 7.136 1.00 0.00 H new ATOM 0 HB ILE A 11 0.241 -7.237 8.235 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.782 -8.652 6.445 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.258 -7.976 5.904 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.053 -8.981 9.419 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.512 -7.348 9.955 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.567 -8.247 8.840 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.088 -10.401 6.191 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.973 -9.561 7.347 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.574 -10.247 7.896 1.00 0.00 H new ATOM 150 N GLY A 12 -2.734 -4.754 9.016 1.00 0.00 N ATOM 151 CA GLY A 12 -2.929 -3.834 10.097 1.00 0.00 C ATOM 152 C GLY A 12 -3.470 -2.503 9.623 1.00 0.00 C ATOM 153 O GLY A 12 -3.962 -1.709 10.424 1.00 0.00 O ATOM 0 H GLY A 12 -3.592 -5.082 8.573 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.619 -4.268 10.821 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.982 -3.676 10.613 1.00 0.00 H new ATOM 157 N TYR A 13 -3.388 -2.253 8.334 1.00 0.00 N ATOM 158 CA TYR A 13 -3.893 -1.013 7.769 1.00 0.00 C ATOM 159 C TYR A 13 -5.257 -1.301 7.154 1.00 0.00 C ATOM 160 O TYR A 13 -5.417 -2.310 6.470 1.00 0.00 O ATOM 161 CB TYR A 13 -2.917 -0.467 6.707 1.00 0.00 C ATOM 162 CG TYR A 13 -3.237 0.939 6.237 1.00 0.00 C ATOM 163 CD1 TYR A 13 -2.687 2.037 6.880 1.00 0.00 C ATOM 164 CD2 TYR A 13 -4.094 1.169 5.169 1.00 0.00 C ATOM 165 CE1 TYR A 13 -2.983 3.320 6.481 1.00 0.00 C ATOM 166 CE2 TYR A 13 -4.391 2.453 4.760 1.00 0.00 C ATOM 167 CZ TYR A 13 -3.834 3.524 5.422 1.00 0.00 C ATOM 168 OH TYR A 13 -4.138 4.811 5.029 1.00 0.00 O ATOM 0 H TYR A 13 -2.976 -2.891 7.653 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.987 -0.254 8.545 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.907 -0.481 7.116 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.922 -1.136 5.847 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.013 1.882 7.710 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.535 0.330 4.651 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.548 4.163 6.998 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.057 2.617 3.925 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.381 5.401 5.227 1.00 0.00 H new ATOM 178 N SER A 14 -6.227 -0.446 7.391 1.00 0.00 N ATOM 179 CA SER A 14 -7.576 -0.709 6.929 1.00 0.00 C ATOM 180 C SER A 14 -8.235 0.500 6.231 1.00 0.00 C ATOM 181 O SER A 14 -9.449 0.521 6.017 1.00 0.00 O ATOM 182 CB SER A 14 -8.404 -1.193 8.119 1.00 0.00 C ATOM 183 OG SER A 14 -8.247 -0.322 9.250 1.00 0.00 O ATOM 0 H SER A 14 -6.111 0.432 7.897 1.00 0.00 H new ATOM 0 HA SER A 14 -7.530 -1.481 6.161 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.456 -1.242 7.838 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.099 -2.204 8.390 1.00 0.00 H new ATOM 0 HG SER A 14 -8.789 -0.654 9.996 1.00 0.00 H new ATOM 189 N GLY A 15 -7.441 1.491 5.877 1.00 0.00 N ATOM 190 CA GLY A 15 -7.965 2.664 5.185 1.00 0.00 C ATOM 191 C GLY A 15 -8.047 2.453 3.672 1.00 0.00 C ATOM 192 O GLY A 15 -8.292 1.327 3.223 1.00 0.00 O ATOM 0 H GLY A 15 -6.437 1.513 6.053 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.957 2.899 5.572 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.328 3.523 5.396 1.00 0.00 H new ATOM 196 N PRO A 16 -7.864 3.516 2.851 1.00 0.00 N ATOM 197 CA PRO A 16 -7.902 3.391 1.391 1.00 0.00 C ATOM 198 C PRO A 16 -6.727 2.555 0.874 1.00 0.00 C ATOM 199 O PRO A 16 -5.584 3.021 0.813 1.00 0.00 O ATOM 200 CB PRO A 16 -7.831 4.836 0.883 1.00 0.00 C ATOM 201 CG PRO A 16 -7.251 5.622 2.009 1.00 0.00 C ATOM 202 CD PRO A 16 -7.615 4.904 3.285 1.00 0.00 C ATOM 0 HA PRO A 16 -8.797 2.877 1.042 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.209 4.909 -0.009 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.820 5.207 0.613 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -6.169 5.701 1.907 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.645 6.638 2.013 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.809 4.955 4.017 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -8.498 5.341 3.752 1.00 0.00 H new ATOM 210 N THR A 17 -7.028 1.324 0.540 1.00 0.00 N ATOM 211 CA THR A 17 -6.052 0.333 0.159 1.00 0.00 C ATOM 212 C THR A 17 -5.705 0.356 -1.329 1.00 0.00 C ATOM 213 O THR A 17 -4.700 -0.239 -1.752 1.00 0.00 O ATOM 214 CB THR A 17 -6.590 -1.038 0.569 1.00 0.00 C ATOM 215 OG1 THR A 17 -7.990 -1.112 0.194 1.00 0.00 O ATOM 216 CG2 THR A 17 -6.470 -1.241 2.075 1.00 0.00 C ATOM 0 H THR A 17 -7.986 0.974 0.525 1.00 0.00 H new ATOM 0 HA THR A 17 -5.118 0.560 0.673 1.00 0.00 H new ATOM 0 HB THR A 17 -6.010 -1.812 0.068 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.351 -1.987 0.449 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.859 -2.224 2.342 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.423 -1.174 2.369 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.042 -0.471 2.593 1.00 0.00 H new ATOM 224 N VAL A 18 -6.518 1.021 -2.121 1.00 0.00 N ATOM 225 CA VAL A 18 -6.250 1.125 -3.538 1.00 0.00 C ATOM 226 C VAL A 18 -5.421 2.365 -3.770 1.00 0.00 C ATOM 227 O VAL A 18 -5.746 3.431 -3.256 1.00 0.00 O ATOM 228 CB VAL A 18 -7.554 1.183 -4.383 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.249 1.262 -5.878 1.00 0.00 C ATOM 230 CG2 VAL A 18 -8.419 -0.023 -4.092 1.00 0.00 C ATOM 0 H VAL A 18 -7.366 1.495 -1.810 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.712 0.233 -3.859 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.093 2.088 -4.103 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.183 1.301 -6.438 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.665 2.159 -6.083 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.681 0.382 -6.180 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.329 0.029 -4.690 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.872 -0.932 -4.342 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -8.680 -0.037 -3.034 1.00 0.00 H new ATOM 240 N CYS A 19 -4.359 2.222 -4.498 1.00 0.00 N ATOM 241 CA CYS A 19 -3.473 3.325 -4.764 1.00 0.00 C ATOM 242 C CYS A 19 -3.990 4.213 -5.871 1.00 0.00 C ATOM 243 O CYS A 19 -4.898 3.832 -6.628 1.00 0.00 O ATOM 244 CB CYS A 19 -2.085 2.816 -5.096 1.00 0.00 C ATOM 245 SG CYS A 19 -1.300 1.948 -3.721 1.00 0.00 S ATOM 0 H CYS A 19 -4.076 1.341 -4.927 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.424 3.931 -3.859 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.146 2.146 -5.953 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.458 3.657 -5.393 1.00 0.00 H new ATOM 250 N ALA A 20 -3.434 5.406 -5.934 1.00 0.00 N ATOM 251 CA ALA A 20 -3.759 6.378 -6.948 1.00 0.00 C ATOM 252 C ALA A 20 -3.459 5.845 -8.325 1.00 0.00 C ATOM 253 O ALA A 20 -2.606 4.960 -8.495 1.00 0.00 O ATOM 254 CB ALA A 20 -3.003 7.675 -6.701 1.00 0.00 C ATOM 0 H ALA A 20 -2.732 5.729 -5.268 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.828 6.582 -6.892 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.259 8.399 -7.475 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.277 8.076 -5.725 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.931 7.481 -6.726 1.00 0.00 H new ATOM 260 N SER A 21 -4.160 6.364 -9.287 1.00 0.00 N ATOM 261 CA SER A 21 -4.017 5.965 -10.652 1.00 0.00 C ATOM 262 C SER A 21 -2.586 6.220 -11.129 1.00 0.00 C ATOM 263 O SER A 21 -2.123 7.366 -11.175 1.00 0.00 O ATOM 264 CB SER A 21 -5.031 6.743 -11.464 1.00 0.00 C ATOM 265 OG SER A 21 -6.310 6.629 -10.840 1.00 0.00 O ATOM 0 H SER A 21 -4.861 7.091 -9.141 1.00 0.00 H new ATOM 0 HA SER A 21 -4.201 4.897 -10.771 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.736 7.790 -11.531 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.073 6.358 -12.483 1.00 0.00 H new ATOM 0 HG SER A 21 -6.973 7.131 -11.358 1.00 0.00 H new ATOM 271 N GLY A 22 -1.883 5.147 -11.406 1.00 0.00 N ATOM 272 CA GLY A 22 -0.520 5.239 -11.830 1.00 0.00 C ATOM 273 C GLY A 22 0.426 4.702 -10.794 1.00 0.00 C ATOM 274 O GLY A 22 1.587 4.416 -11.088 1.00 0.00 O ATOM 0 H GLY A 22 -2.244 4.195 -11.342 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.391 4.686 -12.761 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.275 6.280 -12.041 1.00 0.00 H new ATOM 278 N THR A 23 -0.059 4.536 -9.589 1.00 0.00 N ATOM 279 CA THR A 23 0.757 4.023 -8.523 1.00 0.00 C ATOM 280 C THR A 23 0.295 2.624 -8.138 1.00 0.00 C ATOM 281 O THR A 23 -0.896 2.297 -8.285 1.00 0.00 O ATOM 282 CB THR A 23 0.759 4.965 -7.284 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.567 5.148 -6.782 1.00 0.00 O ATOM 284 CG2 THR A 23 1.337 6.324 -7.645 1.00 0.00 C ATOM 0 H THR A 23 -1.020 4.751 -9.323 1.00 0.00 H new ATOM 0 HA THR A 23 1.784 3.972 -8.885 1.00 0.00 H new ATOM 0 HB THR A 23 1.376 4.497 -6.517 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.211 4.752 -7.406 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.330 6.968 -6.765 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.361 6.202 -7.997 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.735 6.778 -8.432 1.00 0.00 H new ATOM 292 N THR A 24 1.204 1.797 -7.697 1.00 0.00 N ATOM 293 CA THR A 24 0.865 0.455 -7.294 1.00 0.00 C ATOM 294 C THR A 24 1.182 0.226 -5.822 1.00 0.00 C ATOM 295 O THR A 24 2.108 0.827 -5.286 1.00 0.00 O ATOM 296 CB THR A 24 1.582 -0.599 -8.175 1.00 0.00 C ATOM 297 OG1 THR A 24 3.007 -0.339 -8.255 1.00 0.00 O ATOM 298 CG2 THR A 24 0.995 -0.629 -9.576 1.00 0.00 C ATOM 0 H THR A 24 2.193 2.030 -7.607 1.00 0.00 H new ATOM 0 HA THR A 24 -0.209 0.336 -7.434 1.00 0.00 H new ATOM 0 HB THR A 24 1.428 -1.569 -7.703 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.253 0.343 -7.596 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.516 -1.377 -10.173 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.064 -0.882 -9.522 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.111 0.350 -10.040 1.00 0.00 H new ATOM 306 N CYS A 25 0.407 -0.605 -5.173 1.00 0.00 N ATOM 307 CA CYS A 25 0.622 -0.919 -3.780 1.00 0.00 C ATOM 308 C CYS A 25 1.761 -1.917 -3.686 1.00 0.00 C ATOM 309 O CYS A 25 1.603 -3.103 -4.005 1.00 0.00 O ATOM 310 CB CYS A 25 -0.677 -1.474 -3.138 1.00 0.00 C ATOM 311 SG CYS A 25 -0.556 -1.901 -1.361 1.00 0.00 S ATOM 0 H CYS A 25 -0.390 -1.083 -5.593 1.00 0.00 H new ATOM 0 HA CYS A 25 0.888 -0.018 -3.228 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.468 -0.735 -3.263 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.982 -2.364 -3.688 1.00 0.00 H new ATOM 316 N GLN A 26 2.921 -1.435 -3.342 1.00 0.00 N ATOM 317 CA GLN A 26 4.074 -2.276 -3.248 1.00 0.00 C ATOM 318 C GLN A 26 4.292 -2.696 -1.820 1.00 0.00 C ATOM 319 O GLN A 26 4.287 -1.870 -0.901 1.00 0.00 O ATOM 320 CB GLN A 26 5.316 -1.596 -3.823 1.00 0.00 C ATOM 321 CG GLN A 26 5.176 -1.219 -5.292 1.00 0.00 C ATOM 322 CD GLN A 26 6.475 -0.753 -5.909 1.00 0.00 C ATOM 323 OE1 GLN A 26 7.562 -1.192 -5.524 1.00 0.00 O ATOM 324 NE2 GLN A 26 6.392 0.145 -6.843 1.00 0.00 N ATOM 0 H GLN A 26 3.091 -0.454 -3.121 1.00 0.00 H new ATOM 0 HA GLN A 26 3.895 -3.168 -3.848 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.530 -0.697 -3.244 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.172 -2.261 -3.707 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.804 -2.079 -5.848 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.430 -0.430 -5.389 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.479 0.489 -7.140 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.240 0.507 -7.280 1.00 0.00 H new ATOM 333 N VAL A 27 4.468 -3.966 -1.631 1.00 0.00 N ATOM 334 CA VAL A 27 4.634 -4.528 -0.322 1.00 0.00 C ATOM 335 C VAL A 27 6.097 -4.437 0.075 1.00 0.00 C ATOM 336 O VAL A 27 6.922 -5.229 -0.377 1.00 0.00 O ATOM 337 CB VAL A 27 4.166 -6.012 -0.285 1.00 0.00 C ATOM 338 CG1 VAL A 27 4.200 -6.575 1.130 1.00 0.00 C ATOM 339 CG2 VAL A 27 2.777 -6.159 -0.893 1.00 0.00 C ATOM 0 H VAL A 27 4.501 -4.651 -2.386 1.00 0.00 H new ATOM 0 HA VAL A 27 4.021 -3.965 0.382 1.00 0.00 H new ATOM 0 HB VAL A 27 4.866 -6.591 -0.887 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.867 -7.613 1.117 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.218 -6.526 1.517 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.540 -5.990 1.770 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.472 -7.205 -0.856 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.067 -5.554 -0.329 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.796 -5.824 -1.930 1.00 0.00 H new ATOM 349 N LEU A 28 6.428 -3.430 0.854 1.00 0.00 N ATOM 350 CA LEU A 28 7.799 -3.249 1.298 1.00 0.00 C ATOM 351 C LEU A 28 8.055 -4.161 2.477 1.00 0.00 C ATOM 352 O LEU A 28 9.086 -4.815 2.566 1.00 0.00 O ATOM 353 CB LEU A 28 8.073 -1.788 1.693 1.00 0.00 C ATOM 354 CG LEU A 28 7.785 -0.712 0.628 1.00 0.00 C ATOM 355 CD1 LEU A 28 8.190 0.656 1.137 1.00 0.00 C ATOM 356 CD2 LEU A 28 8.499 -1.008 -0.677 1.00 0.00 C ATOM 0 H LEU A 28 5.773 -2.726 1.193 1.00 0.00 H new ATOM 0 HA LEU A 28 8.470 -3.499 0.476 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.478 -1.558 2.577 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.120 -1.706 1.984 1.00 0.00 H new ATOM 0 HG LEU A 28 6.712 -0.723 0.435 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.980 1.405 0.373 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.626 0.890 2.040 1.00 0.00 H new ATOM 0 HD13 LEU A 28 9.256 0.659 1.365 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.271 -0.227 -1.402 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.575 -1.040 -0.504 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.165 -1.971 -1.064 1.00 0.00 H new ATOM 368 N ASN A 29 7.088 -4.214 3.356 1.00 0.00 N ATOM 369 CA ASN A 29 7.111 -5.061 4.533 1.00 0.00 C ATOM 370 C ASN A 29 5.740 -5.690 4.624 1.00 0.00 C ATOM 371 O ASN A 29 4.819 -5.205 3.965 1.00 0.00 O ATOM 372 CB ASN A 29 7.357 -4.243 5.824 1.00 0.00 C ATOM 373 CG ASN A 29 8.705 -3.561 5.911 1.00 0.00 C ATOM 374 OD1 ASN A 29 9.698 -4.019 5.352 1.00 0.00 O ATOM 375 ND2 ASN A 29 8.760 -2.481 6.641 1.00 0.00 N ATOM 0 H ASN A 29 6.238 -3.657 3.276 1.00 0.00 H new ATOM 0 HA ASN A 29 7.914 -5.793 4.446 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.579 -3.485 5.908 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.248 -4.907 6.681 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.647 -1.991 6.761 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.916 -2.127 7.092 1.00 0.00 H new ATOM 382 N PRO A 30 5.546 -6.753 5.430 1.00 0.00 N ATOM 383 CA PRO A 30 4.228 -7.390 5.583 1.00 0.00 C ATOM 384 C PRO A 30 3.171 -6.407 6.100 1.00 0.00 C ATOM 385 O PRO A 30 1.985 -6.513 5.773 1.00 0.00 O ATOM 386 CB PRO A 30 4.483 -8.484 6.630 1.00 0.00 C ATOM 387 CG PRO A 30 5.933 -8.779 6.509 1.00 0.00 C ATOM 388 CD PRO A 30 6.583 -7.460 6.219 1.00 0.00 C ATOM 0 HA PRO A 30 3.842 -7.765 4.635 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.230 -8.141 7.633 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.879 -9.370 6.434 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.323 -9.216 7.428 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.123 -9.495 5.710 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.833 -6.922 7.133 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.509 -7.580 5.656 1.00 0.00 H new ATOM 396 N TYR A 31 3.600 -5.439 6.893 1.00 0.00 N ATOM 397 CA TYR A 31 2.651 -4.503 7.451 1.00 0.00 C ATOM 398 C TYR A 31 2.737 -3.154 6.738 1.00 0.00 C ATOM 399 O TYR A 31 1.734 -2.435 6.620 1.00 0.00 O ATOM 400 CB TYR A 31 2.933 -4.335 8.952 1.00 0.00 C ATOM 401 CG TYR A 31 3.071 -5.660 9.680 1.00 0.00 C ATOM 402 CD1 TYR A 31 4.320 -6.149 10.042 1.00 0.00 C ATOM 403 CD2 TYR A 31 1.963 -6.435 9.962 1.00 0.00 C ATOM 404 CE1 TYR A 31 4.451 -7.373 10.663 1.00 0.00 C ATOM 405 CE2 TYR A 31 2.085 -7.653 10.588 1.00 0.00 C ATOM 406 CZ TYR A 31 3.329 -8.119 10.934 1.00 0.00 C ATOM 407 OH TYR A 31 3.451 -9.350 11.536 1.00 0.00 O ATOM 0 H TYR A 31 4.573 -5.286 7.157 1.00 0.00 H new ATOM 0 HA TYR A 31 1.642 -4.891 7.311 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.849 -3.758 9.082 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.126 -3.759 9.406 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.202 -5.561 9.834 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.982 -6.077 9.685 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.429 -7.743 10.935 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.206 -8.241 10.807 1.00 0.00 H new ATOM 0 HH TYR A 31 2.562 -9.744 11.657 1.00 0.00 H new ATOM 417 N TYR A 32 3.901 -2.835 6.190 1.00 0.00 N ATOM 418 CA TYR A 32 4.041 -1.594 5.467 1.00 0.00 C ATOM 419 C TYR A 32 4.037 -1.830 3.974 1.00 0.00 C ATOM 420 O TYR A 32 4.940 -2.450 3.416 1.00 0.00 O ATOM 421 CB TYR A 32 5.284 -0.784 5.877 1.00 0.00 C ATOM 422 CG TYR A 32 5.286 0.609 5.277 1.00 0.00 C ATOM 423 CD1 TYR A 32 6.032 0.910 4.151 1.00 0.00 C ATOM 424 CD2 TYR A 32 4.502 1.612 5.827 1.00 0.00 C ATOM 425 CE1 TYR A 32 5.996 2.173 3.587 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.465 2.876 5.275 1.00 0.00 C ATOM 427 CZ TYR A 32 5.209 3.151 4.156 1.00 0.00 C ATOM 428 OH TYR A 32 5.156 4.408 3.595 1.00 0.00 O ATOM 0 H TYR A 32 4.743 -3.410 6.234 1.00 0.00 H new ATOM 0 HA TYR A 32 3.173 -0.993 5.737 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.324 -0.709 6.964 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.182 -1.315 5.561 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.652 0.147 3.705 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.909 1.400 6.704 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.581 2.391 2.706 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.853 3.645 5.722 1.00 0.00 H new ATOM 0 HH TYR A 32 4.554 4.975 4.120 1.00 0.00 H new ATOM 438 N SER A 33 3.055 -1.331 3.340 1.00 0.00 N ATOM 439 CA SER A 33 2.954 -1.391 1.926 1.00 0.00 C ATOM 440 C SER A 33 2.795 0.039 1.448 1.00 0.00 C ATOM 441 O SER A 33 2.081 0.804 2.084 1.00 0.00 O ATOM 442 CB SER A 33 1.765 -2.269 1.560 1.00 0.00 C ATOM 443 OG SER A 33 1.907 -3.563 2.154 1.00 0.00 O ATOM 0 H SER A 33 2.274 -0.855 3.793 1.00 0.00 H new ATOM 0 HA SER A 33 3.831 -1.831 1.451 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.841 -1.803 1.901 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.693 -2.364 0.477 1.00 0.00 H new ATOM 0 HG SER A 33 1.137 -4.119 1.914 1.00 0.00 H new ATOM 449 N GLN A 34 3.456 0.408 0.384 1.00 0.00 N ATOM 450 CA GLN A 34 3.475 1.792 -0.038 1.00 0.00 C ATOM 451 C GLN A 34 3.040 1.935 -1.491 1.00 0.00 C ATOM 452 O GLN A 34 3.360 1.089 -2.327 1.00 0.00 O ATOM 453 CB GLN A 34 4.886 2.363 0.166 1.00 0.00 C ATOM 454 CG GLN A 34 5.020 3.840 -0.132 1.00 0.00 C ATOM 455 CD GLN A 34 6.411 4.379 0.133 1.00 0.00 C ATOM 456 OE1 GLN A 34 7.265 4.382 -0.737 1.00 0.00 O ATOM 457 NE2 GLN A 34 6.653 4.832 1.325 1.00 0.00 N ATOM 0 H GLN A 34 3.990 -0.227 -0.210 1.00 0.00 H new ATOM 0 HA GLN A 34 2.765 2.354 0.568 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.189 2.186 1.198 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.581 1.814 -0.469 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.761 4.018 -1.176 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.302 4.393 0.474 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.920 4.818 2.034 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.576 5.202 1.552 1.00 0.00 H new ATOM 466 N CYS A 35 2.284 2.977 -1.771 1.00 0.00 N ATOM 467 CA CYS A 35 1.850 3.270 -3.119 1.00 0.00 C ATOM 468 C CYS A 35 2.962 3.882 -3.937 1.00 0.00 C ATOM 469 O CYS A 35 3.311 5.064 -3.772 1.00 0.00 O ATOM 470 CB CYS A 35 0.635 4.182 -3.132 1.00 0.00 C ATOM 471 SG CYS A 35 -0.846 3.438 -2.423 1.00 0.00 S ATOM 0 H CYS A 35 1.955 3.642 -1.071 1.00 0.00 H new ATOM 0 HA CYS A 35 1.570 2.319 -3.571 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.871 5.093 -2.582 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.425 4.476 -4.160 1.00 0.00 H new ATOM 476 N LEU A 36 3.520 3.081 -4.782 1.00 0.00 N ATOM 477 CA LEU A 36 4.556 3.460 -5.676 1.00 0.00 C ATOM 478 C LEU A 36 4.156 3.007 -7.058 1.00 0.00 C ATOM 479 O LEU A 36 4.251 1.813 -7.363 1.00 0.00 O ATOM 480 CB LEU A 36 5.892 2.840 -5.264 1.00 0.00 C ATOM 481 CG LEU A 36 6.463 3.273 -3.917 1.00 0.00 C ATOM 482 CD1 LEU A 36 7.705 2.466 -3.587 1.00 0.00 C ATOM 483 CD2 LEU A 36 6.788 4.757 -3.935 1.00 0.00 C ATOM 484 OXT LEU A 36 3.712 3.827 -7.847 1.00 0.00 O ATOM 0 H LEU A 36 3.252 2.101 -4.870 1.00 0.00 H new ATOM 0 HA LEU A 36 4.691 4.541 -5.657 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.774 1.756 -5.251 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.627 3.072 -6.035 1.00 0.00 H new ATOM 0 HG LEU A 36 5.714 3.090 -3.146 1.00 0.00 H new ATOM 0 HD11 LEU A 36 8.101 2.786 -2.623 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.449 1.407 -3.541 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.458 2.624 -4.359 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.195 5.052 -2.968 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.523 4.959 -4.714 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.880 5.326 -4.136 1.00 0.00 H new TER 496 LEU A 36 HETATM 497 C1 MAN A 101 -6.285 8.207 -5.690 1.00 0.00 C HETATM 498 C2 MAN A 101 -6.214 9.737 -5.558 1.00 0.00 C HETATM 499 C3 MAN A 101 -7.540 10.353 -5.924 1.00 0.00 C HETATM 500 C4 MAN A 101 -7.895 9.934 -7.336 1.00 0.00 C HETATM 501 C5 MAN A 101 -8.004 8.401 -7.391 1.00 0.00 C HETATM 502 C6 MAN A 101 -8.349 7.848 -8.770 1.00 0.00 C HETATM 503 O2 MAN A 101 -5.237 10.268 -6.415 1.00 0.00 O HETATM 504 O3 MAN A 101 -7.417 11.757 -5.889 1.00 0.00 O HETATM 505 O4 MAN A 101 -9.099 10.573 -7.738 1.00 0.00 O HETATM 506 O5 MAN A 101 -6.726 7.841 -7.013 1.00 0.00 O HETATM 507 O6 MAN A 101 -9.700 8.148 -9.126 1.00 0.00 O HETATM 0 HO6 MAN A 101 -9.893 7.783 -10.015 1.00 0.00 H new HETATM 0 HO4 MAN A 101 -9.685 9.921 -8.175 1.00 0.00 H new HETATM 0 HO3 MAN A 101 -7.963 12.151 -6.601 1.00 0.00 H new HETATM 0 HO2 MAN A 101 -5.529 11.145 -6.740 1.00 0.00 H new HETATM 0 H62 MAN A 101 -7.672 8.270 -9.513 1.00 0.00 H new HETATM 0 H61 MAN A 101 -8.199 6.768 -8.779 1.00 0.00 H new HETATM 0 H5 MAN A 101 -8.815 8.126 -6.716 1.00 0.00 H new HETATM 0 H4 MAN A 101 -7.117 10.242 -8.034 1.00 0.00 H new HETATM 0 H3 MAN A 101 -8.310 10.026 -5.225 1.00 0.00 H new HETATM 0 H2 MAN A 101 -5.960 9.967 -4.523 1.00 0.00 H new