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 30:sc= 0.911 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.0678 K(o=0.84,f=-2.7!) USER MOD Set 2.1: A 24 THR OG1 : rot 3:sc= 1.64 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.505 K(o=2.1,f=0.31) USER MOD Single : A 1 THR N :NH3+ 147:sc= 0.225 (180deg=-0.229) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.157 USER MOD Single : A 2 GLN : amide:sc= -2.11! C(o=-2.1!,f=-5.5!) USER MOD Single : A 3 SER OG : rot 180:sc= 0.0487 USER MOD Single : A 4 HIS : no HD1:sc= -0.0197 X(o=-0.02,f=-0.0073) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.721 K(o=-0.72,f=-1.6) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.848 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0377 USER MOD Single : A 21 SER OG : rot 45:sc= 0.21 USER MOD Single : A 23 THR OG1 : rot -33:sc= -0.205 USER MOD Single : A 29 ASN : amide:sc=-0.000529 X(o=-0.00053,f=-0.24) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc=-0.000945 USER MOD Single : A 101 MAN O2 : rot 157:sc= 0.0358 USER MOD Single : A 101 MAN O3 : rot 153:sc= 0.047 USER MOD Single : A 101 MAN O4 : rot 160:sc= 0.00694 USER MOD Single : A 101 MAN O6 : rot 28:sc= 0.117 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -4.689 -8.224 5.204 1.00 0.00 N ATOM 2 CA THR A 1 -5.275 -7.538 4.075 1.00 0.00 C ATOM 3 C THR A 1 -5.264 -6.024 4.377 1.00 0.00 C ATOM 4 O THR A 1 -6.004 -5.555 5.244 1.00 0.00 O ATOM 5 CB THR A 1 -6.715 -8.039 3.882 1.00 0.00 C ATOM 6 OG1 THR A 1 -6.744 -9.478 4.055 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.209 -7.703 2.492 1.00 0.00 C ATOM 0 H1 THR A 1 -5.145 -9.151 5.322 1.00 0.00 H new ATOM 0 H2 THR A 1 -3.671 -8.358 5.039 1.00 0.00 H new ATOM 0 H3 THR A 1 -4.828 -7.657 6.065 1.00 0.00 H new ATOM 0 HA THR A 1 -4.712 -7.731 3.162 1.00 0.00 H new ATOM 0 HB THR A 1 -7.359 -7.554 4.616 1.00 0.00 H new ATOM 0 HG1 THR A 1 -7.661 -9.804 3.935 1.00 0.00 H new ATOM 0 HG21 THR A 1 -8.230 -8.065 2.371 1.00 0.00 H new ATOM 0 HG22 THR A 1 -7.187 -6.623 2.349 1.00 0.00 H new ATOM 0 HG23 THR A 1 -6.566 -8.179 1.752 1.00 0.00 H new ATOM 17 N GLN A 2 -4.427 -5.282 3.677 1.00 0.00 N ATOM 18 CA GLN A 2 -4.195 -3.882 3.988 1.00 0.00 C ATOM 19 C GLN A 2 -5.261 -2.970 3.320 1.00 0.00 C ATOM 20 O GLN A 2 -5.675 -3.207 2.178 1.00 0.00 O ATOM 21 CB GLN A 2 -2.740 -3.521 3.607 1.00 0.00 C ATOM 22 CG GLN A 2 -2.139 -2.331 4.364 1.00 0.00 C ATOM 23 CD GLN A 2 -2.670 -0.992 3.934 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.802 -0.075 4.740 1.00 0.00 O ATOM 25 NE2 GLN A 2 -2.902 -0.838 2.671 1.00 0.00 N ATOM 0 H GLN A 2 -3.891 -5.629 2.881 1.00 0.00 H new ATOM 0 HA GLN A 2 -4.309 -3.710 5.058 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.110 -4.394 3.778 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -2.704 -3.306 2.539 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.330 -2.459 5.429 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.057 -2.340 4.231 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.782 -1.623 2.031 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.205 0.068 2.315 1.00 0.00 H new ATOM 34 N SER A 3 -5.672 -1.956 4.063 1.00 0.00 N ATOM 35 CA SER A 3 -6.751 -1.024 3.743 1.00 0.00 C ATOM 36 C SER A 3 -6.539 -0.168 2.457 1.00 0.00 C ATOM 37 O SER A 3 -5.409 0.128 2.034 1.00 0.00 O ATOM 38 CB SER A 3 -6.873 -0.088 4.931 1.00 0.00 C ATOM 39 OG SER A 3 -6.809 -0.823 6.148 1.00 0.00 O ATOM 0 H SER A 3 -5.237 -1.745 4.961 1.00 0.00 H new ATOM 0 HA SER A 3 -7.643 -1.617 3.544 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.073 0.652 4.903 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.815 0.458 4.877 1.00 0.00 H new ATOM 0 HG SER A 3 -6.887 -0.207 6.906 1.00 0.00 H new ATOM 45 N HIS A 4 -7.652 0.243 1.869 1.00 0.00 N ATOM 46 CA HIS A 4 -7.680 1.151 0.731 1.00 0.00 C ATOM 47 C HIS A 4 -7.093 2.505 1.178 1.00 0.00 C ATOM 48 O HIS A 4 -7.437 3.005 2.250 1.00 0.00 O ATOM 49 CB HIS A 4 -9.146 1.304 0.264 1.00 0.00 C ATOM 50 CG HIS A 4 -9.383 2.129 -0.979 1.00 0.00 C ATOM 51 ND1 HIS A 4 -10.472 2.948 -1.123 1.00 0.00 N ATOM 52 CD2 HIS A 4 -8.729 2.177 -2.167 1.00 0.00 C ATOM 53 CE1 HIS A 4 -10.492 3.453 -2.333 1.00 0.00 C ATOM 54 NE2 HIS A 4 -9.442 3.004 -2.982 1.00 0.00 N ATOM 0 H HIS A 4 -8.580 -0.051 2.175 1.00 0.00 H new ATOM 0 HA HIS A 4 -7.088 0.769 -0.100 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.554 0.308 0.093 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.718 1.747 1.080 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.816 1.658 -2.419 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -11.242 4.122 -2.728 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -9.199 3.238 -3.945 1.00 0.00 H new ATOM 63 N TYR A 5 -6.174 3.052 0.373 1.00 0.00 N ATOM 64 CA TYR A 5 -5.455 4.307 0.681 1.00 0.00 C ATOM 65 C TYR A 5 -4.419 4.153 1.790 1.00 0.00 C ATOM 66 O TYR A 5 -3.845 5.134 2.246 1.00 0.00 O ATOM 67 CB TYR A 5 -6.378 5.520 0.934 1.00 0.00 C ATOM 68 CG TYR A 5 -6.926 6.151 -0.323 1.00 0.00 C ATOM 69 CD1 TYR A 5 -6.257 7.201 -0.937 1.00 0.00 C ATOM 70 CD2 TYR A 5 -8.098 5.707 -0.894 1.00 0.00 C ATOM 71 CE1 TYR A 5 -6.745 7.785 -2.084 1.00 0.00 C ATOM 72 CE2 TYR A 5 -8.592 6.287 -2.041 1.00 0.00 C ATOM 73 CZ TYR A 5 -7.914 7.324 -2.631 1.00 0.00 C ATOM 74 OH TYR A 5 -8.410 7.895 -3.780 1.00 0.00 O ATOM 0 H TYR A 5 -5.902 2.638 -0.519 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.911 4.528 -0.237 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.211 5.204 1.562 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.824 6.273 1.494 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.336 7.567 -0.507 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -8.638 4.892 -0.435 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.211 8.600 -2.549 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -9.512 5.926 -2.476 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.245 7.449 -4.033 1.00 0.00 H new ATOM 84 N GLY A 6 -4.161 2.939 2.196 1.00 0.00 N ATOM 85 CA GLY A 6 -3.133 2.715 3.179 1.00 0.00 C ATOM 86 C GLY A 6 -1.867 2.230 2.518 1.00 0.00 C ATOM 87 O GLY A 6 -1.900 1.839 1.332 1.00 0.00 O ATOM 0 H GLY A 6 -4.640 2.100 1.868 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.935 3.638 3.724 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.473 1.981 3.909 1.00 0.00 H new ATOM 91 N GLN A 7 -0.770 2.239 3.253 1.00 0.00 N ATOM 92 CA GLN A 7 0.507 1.777 2.742 1.00 0.00 C ATOM 93 C GLN A 7 0.570 0.261 2.775 1.00 0.00 C ATOM 94 O GLN A 7 0.559 -0.344 3.838 1.00 0.00 O ATOM 95 CB GLN A 7 1.661 2.381 3.537 1.00 0.00 C ATOM 96 CG GLN A 7 3.059 1.951 3.089 1.00 0.00 C ATOM 97 CD GLN A 7 4.140 2.625 3.916 1.00 0.00 C ATOM 98 OE1 GLN A 7 3.934 2.926 5.088 1.00 0.00 O ATOM 99 NE2 GLN A 7 5.278 2.884 3.331 1.00 0.00 N ATOM 0 H GLN A 7 -0.739 2.566 4.219 1.00 0.00 H new ATOM 0 HA GLN A 7 0.602 2.106 1.707 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.595 3.467 3.473 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.536 2.115 4.587 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.154 0.869 3.177 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.197 2.198 2.036 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.421 2.622 2.356 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.024 3.348 3.849 1.00 0.00 H new ATOM 108 N CYS A 8 0.633 -0.320 1.612 1.00 0.00 N ATOM 109 CA CYS A 8 0.655 -1.765 1.438 1.00 0.00 C ATOM 110 C CYS A 8 2.010 -2.371 1.708 1.00 0.00 C ATOM 111 O CYS A 8 2.143 -3.276 2.499 1.00 0.00 O ATOM 112 CB CYS A 8 0.205 -2.092 0.025 1.00 0.00 C ATOM 113 SG CYS A 8 0.856 -0.914 -1.224 1.00 0.00 S ATOM 0 H CYS A 8 0.672 0.197 0.734 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.025 -2.200 2.170 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.530 -3.101 -0.230 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.884 -2.089 -0.014 1.00 0.00 H new ATOM 118 N GLY A 9 3.016 -1.860 1.076 1.00 0.00 N ATOM 119 CA GLY A 9 4.294 -2.475 1.189 1.00 0.00 C ATOM 120 C GLY A 9 5.335 -1.658 0.549 1.00 0.00 C ATOM 121 O GLY A 9 5.735 -1.911 -0.585 1.00 0.00 O ATOM 0 H GLY A 9 2.978 -1.030 0.484 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.538 -2.621 2.241 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.268 -3.462 0.728 1.00 0.00 H new ATOM 125 N GLY A 10 5.730 -0.649 1.235 1.00 0.00 N ATOM 126 CA GLY A 10 6.758 0.192 0.756 1.00 0.00 C ATOM 127 C GLY A 10 7.985 0.014 1.581 1.00 0.00 C ATOM 128 O GLY A 10 7.947 -0.697 2.606 1.00 0.00 O ATOM 0 H GLY A 10 5.349 -0.385 2.143 1.00 0.00 H new ATOM 0 HA2 GLY A 10 6.974 -0.041 -0.287 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.434 1.232 0.790 1.00 0.00 H new ATOM 132 N ILE A 11 9.052 0.637 1.174 1.00 0.00 N ATOM 133 CA ILE A 11 10.297 0.581 1.904 1.00 0.00 C ATOM 134 C ILE A 11 10.110 1.232 3.274 1.00 0.00 C ATOM 135 O ILE A 11 9.810 2.425 3.374 1.00 0.00 O ATOM 136 CB ILE A 11 11.439 1.288 1.130 1.00 0.00 C ATOM 137 CG1 ILE A 11 11.620 0.638 -0.248 1.00 0.00 C ATOM 138 CG2 ILE A 11 12.745 1.233 1.930 1.00 0.00 C ATOM 139 CD1 ILE A 11 12.660 1.313 -1.117 1.00 0.00 C ATOM 0 H ILE A 11 9.090 1.201 0.325 1.00 0.00 H new ATOM 0 HA ILE A 11 10.578 -0.465 2.027 1.00 0.00 H new ATOM 0 HB ILE A 11 11.172 2.335 0.989 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.899 -0.407 -0.111 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.664 0.647 -0.771 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.535 1.734 1.371 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.606 1.733 2.889 1.00 0.00 H new ATOM 0 HG23 ILE A 11 13.024 0.193 2.100 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.728 0.794 -2.073 1.00 0.00 H new ATOM 0 HD12 ILE A 11 12.374 2.351 -1.287 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.628 1.281 -0.617 1.00 0.00 H new ATOM 151 N GLY A 12 10.234 0.442 4.308 1.00 0.00 N ATOM 152 CA GLY A 12 10.050 0.940 5.641 1.00 0.00 C ATOM 153 C GLY A 12 8.756 0.450 6.254 1.00 0.00 C ATOM 154 O GLY A 12 8.511 0.644 7.446 1.00 0.00 O ATOM 0 H GLY A 12 10.462 -0.550 4.250 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.888 0.627 6.264 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.054 2.030 5.625 1.00 0.00 H new ATOM 158 N TYR A 13 7.921 -0.175 5.452 1.00 0.00 N ATOM 159 CA TYR A 13 6.674 -0.703 5.950 1.00 0.00 C ATOM 160 C TYR A 13 6.835 -2.173 6.256 1.00 0.00 C ATOM 161 O TYR A 13 7.439 -2.921 5.470 1.00 0.00 O ATOM 162 CB TYR A 13 5.526 -0.499 4.953 1.00 0.00 C ATOM 163 CG TYR A 13 4.178 -0.961 5.483 1.00 0.00 C ATOM 164 CD1 TYR A 13 3.638 -2.191 5.122 1.00 0.00 C ATOM 165 CD2 TYR A 13 3.459 -0.169 6.363 1.00 0.00 C ATOM 166 CE1 TYR A 13 2.417 -2.610 5.622 1.00 0.00 C ATOM 167 CE2 TYR A 13 2.244 -0.581 6.863 1.00 0.00 C ATOM 168 CZ TYR A 13 1.728 -1.799 6.493 1.00 0.00 C ATOM 169 OH TYR A 13 0.510 -2.195 6.988 1.00 0.00 O ATOM 0 H TYR A 13 8.084 -0.328 4.457 1.00 0.00 H new ATOM 0 HA TYR A 13 6.419 -0.159 6.859 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.463 0.558 4.693 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.752 -1.040 4.034 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.180 -2.830 4.440 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.858 0.789 6.662 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.009 -3.566 5.330 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.697 0.053 7.545 1.00 0.00 H new ATOM 0 HH TYR A 13 0.161 -1.505 7.590 1.00 0.00 H new ATOM 179 N SER A 14 6.307 -2.583 7.374 1.00 0.00 N ATOM 180 CA SER A 14 6.393 -3.954 7.801 1.00 0.00 C ATOM 181 C SER A 14 4.990 -4.395 8.186 1.00 0.00 C ATOM 182 O SER A 14 4.435 -3.890 9.166 1.00 0.00 O ATOM 183 CB SER A 14 7.300 -4.029 9.032 1.00 0.00 C ATOM 184 OG SER A 14 8.326 -2.980 8.967 1.00 0.00 O ATOM 0 H SER A 14 5.802 -1.975 8.019 1.00 0.00 H new ATOM 0 HA SER A 14 6.797 -4.590 7.013 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.706 -3.912 9.939 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.774 -5.009 9.085 1.00 0.00 H new ATOM 189 N GLY A 15 4.388 -5.259 7.409 1.00 0.00 N ATOM 190 CA GLY A 15 3.064 -5.708 7.748 1.00 0.00 C ATOM 191 C GLY A 15 2.348 -6.318 6.574 1.00 0.00 C ATOM 192 O GLY A 15 2.996 -6.916 5.712 1.00 0.00 O ATOM 0 H GLY A 15 4.783 -5.657 6.557 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.126 -6.441 8.553 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.484 -4.867 8.127 1.00 0.00 H new ATOM 196 N PRO A 16 1.014 -6.192 6.514 1.00 0.00 N ATOM 197 CA PRO A 16 0.201 -6.756 5.440 1.00 0.00 C ATOM 198 C PRO A 16 0.426 -6.027 4.124 1.00 0.00 C ATOM 199 O PRO A 16 0.042 -4.883 3.968 1.00 0.00 O ATOM 200 CB PRO A 16 -1.249 -6.558 5.921 1.00 0.00 C ATOM 201 CG PRO A 16 -1.138 -6.144 7.349 1.00 0.00 C ATOM 202 CD PRO A 16 0.184 -5.468 7.484 1.00 0.00 C ATOM 0 HA PRO A 16 0.449 -7.800 5.248 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.759 -5.797 5.330 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.825 -7.478 5.822 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.950 -5.470 7.623 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.203 -7.008 8.011 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.122 -4.405 7.251 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.579 -5.549 8.496 1.00 0.00 H new ATOM 210 N THR A 17 1.058 -6.698 3.207 1.00 0.00 N ATOM 211 CA THR A 17 1.400 -6.133 1.934 1.00 0.00 C ATOM 212 C THR A 17 0.309 -6.318 0.885 1.00 0.00 C ATOM 213 O THR A 17 0.282 -5.609 -0.133 1.00 0.00 O ATOM 214 CB THR A 17 2.719 -6.741 1.451 1.00 0.00 C ATOM 215 OG1 THR A 17 2.669 -8.184 1.613 1.00 0.00 O ATOM 216 CG2 THR A 17 3.883 -6.178 2.252 1.00 0.00 C ATOM 0 H THR A 17 1.355 -7.667 3.323 1.00 0.00 H new ATOM 0 HA THR A 17 1.509 -5.057 2.071 1.00 0.00 H new ATOM 0 HB THR A 17 2.863 -6.492 0.400 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.511 -8.577 1.303 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.815 -6.619 1.898 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.922 -5.096 2.125 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.747 -6.415 3.307 1.00 0.00 H new ATOM 224 N VAL A 18 -0.598 -7.237 1.127 1.00 0.00 N ATOM 225 CA VAL A 18 -1.640 -7.531 0.166 1.00 0.00 C ATOM 226 C VAL A 18 -2.832 -6.629 0.419 1.00 0.00 C ATOM 227 O VAL A 18 -3.366 -6.580 1.538 1.00 0.00 O ATOM 228 CB VAL A 18 -2.078 -9.022 0.207 1.00 0.00 C ATOM 229 CG1 VAL A 18 -3.085 -9.319 -0.894 1.00 0.00 C ATOM 230 CG2 VAL A 18 -0.872 -9.944 0.091 1.00 0.00 C ATOM 0 H VAL A 18 -0.636 -7.794 1.980 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.236 -7.344 -0.829 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.557 -9.206 1.168 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.377 -10.368 -0.846 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.965 -8.690 -0.761 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.635 -9.112 -1.865 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.203 -10.982 0.122 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.359 -9.755 -0.852 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.189 -9.756 0.920 1.00 0.00 H new ATOM 240 N CYS A 19 -3.232 -5.921 -0.598 1.00 0.00 N ATOM 241 CA CYS A 19 -4.307 -4.959 -0.502 1.00 0.00 C ATOM 242 C CYS A 19 -5.684 -5.614 -0.462 1.00 0.00 C ATOM 243 O CYS A 19 -5.850 -6.789 -0.838 1.00 0.00 O ATOM 244 CB CYS A 19 -4.216 -3.977 -1.650 1.00 0.00 C ATOM 245 SG CYS A 19 -2.662 -3.052 -1.677 1.00 0.00 S ATOM 0 H CYS A 19 -2.821 -5.991 -1.529 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.190 -4.431 0.444 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.326 -4.517 -2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.048 -3.275 -1.586 1.00 0.00 H new ATOM 250 N ALA A 20 -6.659 -4.845 0.008 1.00 0.00 N ATOM 251 CA ALA A 20 -8.042 -5.270 0.130 1.00 0.00 C ATOM 252 C ALA A 20 -8.684 -5.565 -1.222 1.00 0.00 C ATOM 253 O ALA A 20 -8.104 -5.282 -2.291 1.00 0.00 O ATOM 254 CB ALA A 20 -8.845 -4.224 0.887 1.00 0.00 C ATOM 0 H ALA A 20 -6.503 -3.887 0.321 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.046 -6.205 0.691 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.881 -4.552 0.973 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.422 -4.092 1.883 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.808 -3.277 0.348 1.00 0.00 H new ATOM 260 N SER A 21 -9.879 -6.097 -1.158 1.00 0.00 N ATOM 261 CA SER A 21 -10.634 -6.529 -2.300 1.00 0.00 C ATOM 262 C SER A 21 -10.848 -5.404 -3.314 1.00 0.00 C ATOM 263 O SER A 21 -11.530 -4.411 -3.024 1.00 0.00 O ATOM 264 CB SER A 21 -11.963 -7.057 -1.790 1.00 0.00 C ATOM 265 OG SER A 21 -12.529 -6.125 -0.880 1.00 0.00 O ATOM 0 H SER A 21 -10.368 -6.245 -0.275 1.00 0.00 H new ATOM 0 HA SER A 21 -10.082 -7.306 -2.829 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.644 -7.225 -2.625 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.819 -8.019 -1.298 1.00 0.00 H new ATOM 0 HG SER A 21 -12.446 -5.219 -1.245 1.00 0.00 H new ATOM 271 N GLY A 22 -10.232 -5.545 -4.462 1.00 0.00 N ATOM 272 CA GLY A 22 -10.404 -4.603 -5.522 1.00 0.00 C ATOM 273 C GLY A 22 -9.343 -3.533 -5.554 1.00 0.00 C ATOM 274 O GLY A 22 -9.335 -2.718 -6.455 1.00 0.00 O ATOM 0 H GLY A 22 -9.601 -6.316 -4.680 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.401 -5.135 -6.474 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.382 -4.131 -5.423 1.00 0.00 H new ATOM 278 N THR A 23 -8.433 -3.540 -4.598 1.00 0.00 N ATOM 279 CA THR A 23 -7.422 -2.495 -4.534 1.00 0.00 C ATOM 280 C THR A 23 -6.040 -3.049 -4.888 1.00 0.00 C ATOM 281 O THR A 23 -5.745 -4.215 -4.606 1.00 0.00 O ATOM 282 CB THR A 23 -7.406 -1.811 -3.134 1.00 0.00 C ATOM 283 OG1 THR A 23 -7.111 -2.765 -2.108 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.758 -1.191 -2.835 1.00 0.00 C ATOM 0 H THR A 23 -8.370 -4.245 -3.864 1.00 0.00 H new ATOM 0 HA THR A 23 -7.681 -1.736 -5.272 1.00 0.00 H new ATOM 0 HB THR A 23 -6.636 -1.040 -3.151 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.489 -3.636 -2.353 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.732 -0.717 -1.854 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.991 -0.443 -3.593 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.524 -1.967 -2.843 1.00 0.00 H new ATOM 292 N THR A 24 -5.211 -2.241 -5.519 1.00 0.00 N ATOM 293 CA THR A 24 -3.888 -2.671 -5.941 1.00 0.00 C ATOM 294 C THR A 24 -2.793 -1.850 -5.264 1.00 0.00 C ATOM 295 O THR A 24 -2.965 -0.660 -5.042 1.00 0.00 O ATOM 296 CB THR A 24 -3.737 -2.581 -7.485 1.00 0.00 C ATOM 297 OG1 THR A 24 -4.122 -1.268 -7.967 1.00 0.00 O ATOM 298 CG2 THR A 24 -4.578 -3.642 -8.180 1.00 0.00 C ATOM 0 H THR A 24 -5.431 -1.273 -5.754 1.00 0.00 H new ATOM 0 HA THR A 24 -3.776 -3.712 -5.638 1.00 0.00 H new ATOM 0 HB THR A 24 -2.687 -2.753 -7.720 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.361 -0.698 -7.207 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.453 -3.556 -9.259 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.256 -4.632 -7.855 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.628 -3.500 -7.924 1.00 0.00 H new ATOM 306 N CYS A 25 -1.692 -2.481 -4.931 1.00 0.00 N ATOM 307 CA CYS A 25 -0.582 -1.796 -4.289 1.00 0.00 C ATOM 308 C CYS A 25 0.219 -1.037 -5.339 1.00 0.00 C ATOM 309 O CYS A 25 0.902 -1.640 -6.170 1.00 0.00 O ATOM 310 CB CYS A 25 0.316 -2.804 -3.545 1.00 0.00 C ATOM 311 SG CYS A 25 1.727 -2.065 -2.643 1.00 0.00 S ATOM 0 H CYS A 25 -1.535 -3.476 -5.093 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.971 -1.088 -3.557 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.298 -3.360 -2.836 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.702 -3.524 -4.266 1.00 0.00 H new ATOM 316 N GLN A 26 0.086 0.265 -5.344 1.00 0.00 N ATOM 317 CA GLN A 26 0.771 1.096 -6.301 1.00 0.00 C ATOM 318 C GLN A 26 1.806 1.962 -5.611 1.00 0.00 C ATOM 319 O GLN A 26 1.520 2.621 -4.606 1.00 0.00 O ATOM 320 CB GLN A 26 -0.218 1.956 -7.092 1.00 0.00 C ATOM 321 CG GLN A 26 -1.212 1.139 -7.909 1.00 0.00 C ATOM 322 CD GLN A 26 -2.180 1.991 -8.702 1.00 0.00 C ATOM 323 OE1 GLN A 26 -1.861 3.105 -9.124 1.00 0.00 O ATOM 324 NE2 GLN A 26 -3.357 1.485 -8.912 1.00 0.00 N ATOM 0 H GLN A 26 -0.500 0.779 -4.685 1.00 0.00 H new ATOM 0 HA GLN A 26 1.285 0.444 -7.007 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.766 2.595 -6.400 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.338 2.613 -7.761 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.664 0.492 -8.594 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.775 0.490 -7.239 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.587 0.560 -8.548 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.052 2.012 -9.441 1.00 0.00 H new ATOM 333 N VAL A 27 2.999 1.943 -6.139 1.00 0.00 N ATOM 334 CA VAL A 27 4.105 2.698 -5.598 1.00 0.00 C ATOM 335 C VAL A 27 3.967 4.160 -6.009 1.00 0.00 C ATOM 336 O VAL A 27 4.052 4.499 -7.201 1.00 0.00 O ATOM 337 CB VAL A 27 5.458 2.145 -6.117 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.625 2.845 -5.445 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.546 0.649 -5.901 1.00 0.00 C ATOM 0 H VAL A 27 3.237 1.397 -6.967 1.00 0.00 H new ATOM 0 HA VAL A 27 4.087 2.610 -4.512 1.00 0.00 H new ATOM 0 HB VAL A 27 5.511 2.343 -7.188 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.562 2.439 -5.827 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.580 3.913 -5.657 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.573 2.687 -4.368 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.503 0.283 -6.273 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.462 0.430 -4.837 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.736 0.156 -6.438 1.00 0.00 H new ATOM 349 N LEU A 28 3.727 5.012 -5.051 1.00 0.00 N ATOM 350 CA LEU A 28 3.537 6.421 -5.330 1.00 0.00 C ATOM 351 C LEU A 28 4.836 7.169 -5.143 1.00 0.00 C ATOM 352 O LEU A 28 5.253 7.963 -5.994 1.00 0.00 O ATOM 353 CB LEU A 28 2.470 7.019 -4.403 1.00 0.00 C ATOM 354 CG LEU A 28 1.077 6.380 -4.448 1.00 0.00 C ATOM 355 CD1 LEU A 28 0.134 7.104 -3.506 1.00 0.00 C ATOM 356 CD2 LEU A 28 0.522 6.391 -5.858 1.00 0.00 C ATOM 0 H LEU A 28 3.657 4.761 -4.065 1.00 0.00 H new ATOM 0 HA LEU A 28 3.205 6.519 -6.363 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.838 6.959 -3.379 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.366 8.077 -4.643 1.00 0.00 H new ATOM 0 HG LEU A 28 1.168 5.343 -4.126 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.851 6.639 -3.549 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.520 7.044 -2.488 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.055 8.150 -3.803 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.467 5.932 -5.863 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.447 7.419 -6.211 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.186 5.829 -6.515 1.00 0.00 H new ATOM 368 N ASN A 29 5.492 6.875 -4.060 1.00 0.00 N ATOM 369 CA ASN A 29 6.696 7.574 -3.664 1.00 0.00 C ATOM 370 C ASN A 29 7.792 6.531 -3.447 1.00 0.00 C ATOM 371 O ASN A 29 7.496 5.342 -3.529 1.00 0.00 O ATOM 372 CB ASN A 29 6.420 8.362 -2.364 1.00 0.00 C ATOM 373 CG ASN A 29 5.320 9.403 -2.487 1.00 0.00 C ATOM 374 OD1 ASN A 29 5.121 10.002 -3.543 1.00 0.00 O ATOM 375 ND2 ASN A 29 4.596 9.621 -1.423 1.00 0.00 N ATOM 0 H ASN A 29 5.210 6.137 -3.415 1.00 0.00 H new ATOM 0 HA ASN A 29 7.013 8.281 -4.430 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.152 7.658 -1.576 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.339 8.857 -2.050 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.840 10.305 -1.452 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.787 9.108 -0.562 1.00 0.00 H new ATOM 382 N PRO A 30 9.074 6.929 -3.197 1.00 0.00 N ATOM 383 CA PRO A 30 10.172 5.966 -2.973 1.00 0.00 C ATOM 384 C PRO A 30 9.862 4.942 -1.871 1.00 0.00 C ATOM 385 O PRO A 30 10.107 3.744 -2.044 1.00 0.00 O ATOM 386 CB PRO A 30 11.343 6.859 -2.554 1.00 0.00 C ATOM 387 CG PRO A 30 11.064 8.157 -3.215 1.00 0.00 C ATOM 388 CD PRO A 30 9.578 8.324 -3.164 1.00 0.00 C ATOM 0 HA PRO A 30 10.363 5.364 -3.862 1.00 0.00 H new ATOM 0 HB2 PRO A 30 11.394 6.967 -1.471 1.00 0.00 H new ATOM 0 HB3 PRO A 30 12.297 6.443 -2.879 1.00 0.00 H new ATOM 0 HG2 PRO A 30 11.568 8.975 -2.701 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.423 8.158 -4.244 1.00 0.00 H new ATOM 0 HD2 PRO A 30 9.263 8.844 -2.259 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.210 8.904 -4.010 1.00 0.00 H new ATOM 396 N TYR A 31 9.300 5.404 -0.766 1.00 0.00 N ATOM 397 CA TYR A 31 8.986 4.525 0.351 1.00 0.00 C ATOM 398 C TYR A 31 7.479 4.257 0.426 1.00 0.00 C ATOM 399 O TYR A 31 7.034 3.255 0.990 1.00 0.00 O ATOM 400 CB TYR A 31 9.412 5.176 1.683 1.00 0.00 C ATOM 401 CG TYR A 31 10.862 5.631 1.785 1.00 0.00 C ATOM 402 CD1 TYR A 31 11.855 4.783 2.255 1.00 0.00 C ATOM 403 CD2 TYR A 31 11.225 6.926 1.444 1.00 0.00 C ATOM 404 CE1 TYR A 31 13.164 5.216 2.381 1.00 0.00 C ATOM 405 CE2 TYR A 31 12.522 7.361 1.558 1.00 0.00 C ATOM 406 CZ TYR A 31 13.488 6.509 2.026 1.00 0.00 C ATOM 407 OH TYR A 31 14.790 6.962 2.156 1.00 0.00 O ATOM 0 H TYR A 31 9.052 6.382 -0.617 1.00 0.00 H new ATOM 0 HA TYR A 31 9.525 3.591 0.192 1.00 0.00 H new ATOM 0 HB2 TYR A 31 8.770 6.039 1.861 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.220 4.465 2.487 1.00 0.00 H new ATOM 0 HD1 TYR A 31 11.603 3.769 2.527 1.00 0.00 H new ATOM 0 HD2 TYR A 31 10.470 7.607 1.081 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.925 4.547 2.754 1.00 0.00 H new ATOM 0 HE2 TYR A 31 12.780 8.372 1.280 1.00 0.00 H new ATOM 0 HH TYR A 31 14.843 7.895 1.860 1.00 0.00 H new ATOM 417 N TYR A 32 6.694 5.158 -0.112 1.00 0.00 N ATOM 418 CA TYR A 32 5.258 5.041 0.009 1.00 0.00 C ATOM 419 C TYR A 32 4.604 4.305 -1.161 1.00 0.00 C ATOM 420 O TYR A 32 4.616 4.783 -2.310 1.00 0.00 O ATOM 421 CB TYR A 32 4.616 6.408 0.219 1.00 0.00 C ATOM 422 CG TYR A 32 3.185 6.360 0.691 1.00 0.00 C ATOM 423 CD1 TYR A 32 2.891 6.069 2.017 1.00 0.00 C ATOM 424 CD2 TYR A 32 2.130 6.622 -0.171 1.00 0.00 C ATOM 425 CE1 TYR A 32 1.592 6.038 2.470 1.00 0.00 C ATOM 426 CE2 TYR A 32 0.829 6.591 0.278 1.00 0.00 C ATOM 427 CZ TYR A 32 0.565 6.299 1.596 1.00 0.00 C ATOM 428 OH TYR A 32 -0.740 6.267 2.040 1.00 0.00 O ATOM 0 H TYR A 32 7.018 5.973 -0.633 1.00 0.00 H new ATOM 0 HA TYR A 32 5.079 4.426 0.891 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.207 6.965 0.946 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.658 6.963 -0.718 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.697 5.863 2.706 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.332 6.853 -1.207 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.382 5.810 3.505 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.017 6.796 -0.404 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.770 6.522 2.986 1.00 0.00 H new ATOM 438 N SER A 33 4.028 3.178 -0.861 1.00 0.00 N ATOM 439 CA SER A 33 3.224 2.434 -1.796 1.00 0.00 C ATOM 440 C SER A 33 1.827 2.355 -1.182 1.00 0.00 C ATOM 441 O SER A 33 1.707 2.072 0.011 1.00 0.00 O ATOM 442 CB SER A 33 3.818 1.035 -2.007 1.00 0.00 C ATOM 443 OG SER A 33 5.191 1.115 -2.387 1.00 0.00 O ATOM 0 H SER A 33 4.103 2.739 0.057 1.00 0.00 H new ATOM 0 HA SER A 33 3.191 2.913 -2.775 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.724 0.454 -1.090 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.254 0.509 -2.777 1.00 0.00 H new ATOM 0 HG SER A 33 5.548 0.211 -2.514 1.00 0.00 H new ATOM 449 N GLN A 34 0.802 2.618 -1.958 1.00 0.00 N ATOM 450 CA GLN A 34 -0.554 2.720 -1.431 1.00 0.00 C ATOM 451 C GLN A 34 -1.519 1.808 -2.196 1.00 0.00 C ATOM 452 O GLN A 34 -1.342 1.577 -3.392 1.00 0.00 O ATOM 453 CB GLN A 34 -0.998 4.180 -1.534 1.00 0.00 C ATOM 454 CG GLN A 34 -2.375 4.473 -0.989 1.00 0.00 C ATOM 455 CD GLN A 34 -2.754 5.933 -1.118 1.00 0.00 C ATOM 456 OE1 GLN A 34 -3.321 6.353 -2.117 1.00 0.00 O ATOM 457 NE2 GLN A 34 -2.456 6.711 -0.121 1.00 0.00 N ATOM 0 H GLN A 34 0.874 2.767 -2.964 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.565 2.395 -0.391 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.275 4.801 -1.005 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -0.968 4.479 -2.582 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.108 3.863 -1.517 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.416 4.182 0.061 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -1.983 6.331 0.699 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -2.695 7.702 -0.158 1.00 0.00 H new ATOM 466 N CYS A 35 -2.514 1.273 -1.502 1.00 0.00 N ATOM 467 CA CYS A 35 -3.515 0.449 -2.131 1.00 0.00 C ATOM 468 C CYS A 35 -4.591 1.288 -2.788 1.00 0.00 C ATOM 469 O CYS A 35 -5.418 1.932 -2.105 1.00 0.00 O ATOM 470 CB CYS A 35 -4.152 -0.496 -1.139 1.00 0.00 C ATOM 471 SG CYS A 35 -2.984 -1.595 -0.309 1.00 0.00 S ATOM 0 H CYS A 35 -2.642 1.401 -0.498 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.006 -0.134 -2.899 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.682 0.088 -0.386 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.897 -1.100 -1.657 1.00 0.00 H new ATOM 476 N LEU A 36 -4.567 1.283 -4.084 1.00 0.00 N ATOM 477 CA LEU A 36 -5.506 1.966 -4.910 1.00 0.00 C ATOM 478 C LEU A 36 -6.290 0.922 -5.662 1.00 0.00 C ATOM 479 O LEU A 36 -7.437 0.675 -5.314 1.00 0.00 O ATOM 480 CB LEU A 36 -4.780 2.896 -5.885 1.00 0.00 C ATOM 481 CG LEU A 36 -3.972 4.029 -5.250 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.199 4.783 -6.309 1.00 0.00 C ATOM 483 CD2 LEU A 36 -4.893 4.978 -4.503 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.716 0.263 -6.558 1.00 0.00 O ATOM 0 H LEU A 36 -3.859 0.779 -4.617 1.00 0.00 H new ATOM 0 HA LEU A 36 -6.173 2.580 -4.305 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.108 2.295 -6.498 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.518 3.334 -6.557 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.265 3.595 -4.543 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.629 5.586 -5.841 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.516 4.101 -6.816 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.894 5.206 -7.034 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.305 5.779 -4.056 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.618 5.404 -5.197 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.419 4.433 -3.719 1.00 0.00 H new TER 496 LEU A 36 HETATM 497 C1 MAN A 101 9.236 -2.940 10.054 1.00 0.00 C HETATM 498 C2 MAN A 101 8.485 -2.997 11.411 1.00 0.00 C HETATM 499 C3 MAN A 101 7.563 -1.789 11.540 1.00 0.00 C HETATM 500 C4 MAN A 101 8.375 -0.508 11.405 1.00 0.00 C HETATM 501 C5 MAN A 101 9.135 -0.525 10.070 1.00 0.00 C HETATM 502 C6 MAN A 101 10.032 0.679 9.877 1.00 0.00 C HETATM 503 O2 MAN A 101 9.410 -2.994 12.491 1.00 0.00 O HETATM 504 O3 MAN A 101 6.927 -1.806 12.808 1.00 0.00 O HETATM 505 O4 MAN A 101 7.497 0.599 11.459 1.00 0.00 O HETATM 506 O5 MAN A 101 9.978 -1.718 9.998 1.00 0.00 O HETATM 507 O6 MAN A 101 11.178 0.610 10.720 1.00 0.00 O HETATM 0 HO6 MAN A 101 11.394 -0.328 10.903 1.00 0.00 H new HETATM 0 HO4 MAN A 101 8.002 1.406 11.694 1.00 0.00 H new HETATM 0 HO3 MAN A 101 6.701 -0.890 13.073 1.00 0.00 H new HETATM 0 HO2 MAN A 101 8.966 -2.666 13.301 1.00 0.00 H new HETATM 0 H62 MAN A 101 10.347 0.737 8.835 1.00 0.00 H new HETATM 0 H61 MAN A 101 9.473 1.590 10.093 1.00 0.00 H new HETATM 0 H5 MAN A 101 8.375 -0.515 9.289 1.00 0.00 H new HETATM 0 H4 MAN A 101 9.097 -0.432 12.218 1.00 0.00 H new HETATM 0 H3 MAN A 101 6.810 -1.830 10.753 1.00 0.00 H new HETATM 0 H2 MAN A 101 7.899 -3.916 11.444 1.00 0.00 H new