USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=34 USER MOD reduce.3.24.130724 removed 329 hydrogens (89 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 NoAdj-H: A 3 ASNHD21 : A 3 ASN ND2 : A 33 NAG C1 :(H bumps) USER MOD Set 1.1: A 35 MAN O4 : rot 180:sc= 0.521 USER MOD Set 1.2: A 37 MAN O6 : rot 12:sc= 0.623 USER MOD Set 1.3: A 39 MAN O2 : rot 153:sc= 0.0171 USER MOD Set 2.1: A 6 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 33 NAG O3 : rot -100:sc= -0.487 USER MOD Set 2.3: A 34 NAG O6 : rot 180:sc= 0 USER MOD Set 3.1: A 17 HIS : no HD1:sc= 0 X(o=-0.4,f=-0.32) USER MOD Set 3.2: A 20 GLN : amide:sc= -0.654 X(o=-0.4,f=-0.32) USER MOD Set 3.3: A 21 THR OG1 : rot 79:sc= 0.252 USER MOD Set 4.1: A 2 SER OG : rot 180:sc= 0 USER MOD Set 4.2: A 33 NAG O6 : rot 26:sc= 0.00187 USER MOD Single : A 1 CYS N :NH3+ -141:sc= 0 (180deg=-0.0982) USER MOD Single : A 5 SER OG : rot -25:sc= 0.726 USER MOD Single : A 11 LYS NZ :NH3+ -123:sc= -0.0645 (180deg=-0.976) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -150:sc= -0.128 (180deg=-0.557) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 30:sc= 0.0165 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0437 USER MOD Single : A 34 NAG O3 : rot -121:sc= 0.368 USER MOD Single : A 35 MAN O2 : rot -23:sc= -0.433 USER MOD Single : A 36 MAN O2 : rot 37:sc= 0.0144 USER MOD Single : A 36 MAN O4 : rot 160:sc= 0 USER MOD Single : A 37 MAN O3 : rot 34:sc= 0.0292 USER MOD Single : A 37 MAN O4 : rot 160:sc= 0 USER MOD Single : A 38 MAN O2 : rot 153:sc= 0.0277 USER MOD Single : A 38 MAN O3 : rot 152:sc= 0.0234 USER MOD Single : A 38 MAN O4 : rot 160:sc= 0.00116 USER MOD Single : A 38 MAN O6 : rot 30:sc=0.000262 USER MOD Single : A 39 MAN O3 : rot 180:sc= 0 USER MOD Single : A 39 MAN O4 : rot 160:sc= 0 USER MOD Single : A 39 MAN O6 : rot 31:sc=0.000176 USER MOD Single : A 40 MAN O2 : rot 147:sc= 0.0271 USER MOD Single : A 40 MAN O3 : rot 146:sc= 0.0315 USER MOD Single : A 40 MAN O4 : rot 160:sc= 0 USER MOD Single : A 40 MAN O6 : rot 28:sc= 0.00282 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.199 7.691 -1.533 1.00 0.00 N ATOM 2 CA CYS A 1 -4.034 7.284 -0.127 1.00 0.00 C ATOM 3 C CYS A 1 -5.031 8.017 0.776 1.00 0.00 C ATOM 4 O CYS A 1 -4.641 8.745 1.688 1.00 0.00 O ATOM 5 CB CYS A 1 -2.579 7.495 0.314 1.00 0.00 C ATOM 6 SG CYS A 1 -2.129 6.829 1.943 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.084 6.862 -2.150 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.148 8.094 -1.669 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.482 8.405 -1.774 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.255 6.221 -0.034 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.926 7.043 -0.433 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.373 8.565 0.313 1.00 0.00 H new ATOM 13 N SER A 2 -6.330 7.820 0.513 1.00 0.00 N ATOM 14 CA SER A 2 -7.409 8.402 1.301 1.00 0.00 C ATOM 15 C SER A 2 -7.422 7.755 2.686 1.00 0.00 C ATOM 16 O SER A 2 -7.241 8.430 3.697 1.00 0.00 O ATOM 17 CB SER A 2 -8.743 8.201 0.571 1.00 0.00 C ATOM 18 OG SER A 2 -8.705 8.833 -0.691 1.00 0.00 O ATOM 0 H SER A 2 -6.658 7.245 -0.263 1.00 0.00 H new ATOM 0 HA SER A 2 -7.254 9.474 1.425 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.942 7.136 0.448 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.558 8.611 1.167 1.00 0.00 H new ATOM 0 HG SER A 2 -9.560 8.698 -1.150 1.00 0.00 H new ATOM 24 N ASN A 3 -7.586 6.428 2.702 1.00 0.00 N ATOM 25 CA ASN A 3 -7.403 5.573 3.867 1.00 0.00 C ATOM 26 C ASN A 3 -5.910 5.333 4.110 1.00 0.00 C ATOM 27 O ASN A 3 -5.064 5.765 3.327 1.00 0.00 O ATOM 28 CB ASN A 3 -8.138 4.242 3.641 1.00 0.00 C ATOM 29 CG ASN A 3 -7.647 3.550 2.373 1.00 0.00 C ATOM 30 OD1 ASN A 3 -6.657 2.820 2.404 1.00 0.00 O ATOM 31 ND2 ASN A 3 -8.334 3.826 1.259 1.00 0.00 N ATOM 0 H ASN A 3 -7.860 5.906 1.870 1.00 0.00 H new ATOM 0 HA ASN A 3 -7.818 6.061 4.749 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -7.983 3.588 4.499 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -9.210 4.423 3.568 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -9.147 4.440 1.300 1.00 0.00 H new ATOM 37 N LEU A 4 -5.604 4.616 5.197 1.00 0.00 N ATOM 38 CA LEU A 4 -4.258 4.217 5.575 1.00 0.00 C ATOM 39 C LEU A 4 -4.227 2.710 5.852 1.00 0.00 C ATOM 40 O LEU A 4 -3.682 2.274 6.866 1.00 0.00 O ATOM 41 CB LEU A 4 -3.768 5.071 6.759 1.00 0.00 C ATOM 42 CG LEU A 4 -4.671 5.023 8.008 1.00 0.00 C ATOM 43 CD1 LEU A 4 -3.807 5.143 9.269 1.00 0.00 C ATOM 44 CD2 LEU A 4 -5.703 6.160 8.016 1.00 0.00 C ATOM 0 H LEU A 4 -6.314 4.291 5.854 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.561 4.400 4.757 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.768 4.740 7.038 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.681 6.107 6.430 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.204 4.073 7.988 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.445 5.109 10.152 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.096 4.317 9.303 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.264 6.088 9.250 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.317 6.087 8.913 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -5.187 7.120 8.006 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.338 6.081 7.134 1.00 0.00 H new ATOM 56 N SER A 5 -4.807 1.919 4.936 1.00 0.00 N ATOM 57 CA SER A 5 -4.875 0.465 5.025 1.00 0.00 C ATOM 58 C SER A 5 -4.060 -0.151 3.887 1.00 0.00 C ATOM 59 O SER A 5 -2.900 -0.503 4.092 1.00 0.00 O ATOM 60 CB SER A 5 -6.341 0.004 5.056 1.00 0.00 C ATOM 61 OG SER A 5 -7.073 0.456 3.935 1.00 0.00 O ATOM 0 H SER A 5 -5.250 2.289 4.095 1.00 0.00 H new ATOM 0 HA SER A 5 -4.431 0.116 5.957 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.376 -1.085 5.094 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.815 0.370 5.967 1.00 0.00 H new ATOM 0 HG SER A 5 -6.659 1.270 3.580 1.00 0.00 H new ATOM 67 N THR A 6 -4.649 -0.263 2.690 1.00 0.00 N ATOM 68 CA THR A 6 -3.976 -0.773 1.501 1.00 0.00 C ATOM 69 C THR A 6 -2.816 0.137 1.088 1.00 0.00 C ATOM 70 O THR A 6 -1.823 -0.345 0.549 1.00 0.00 O ATOM 71 CB THR A 6 -4.990 -0.973 0.366 1.00 0.00 C ATOM 72 OG1 THR A 6 -4.402 -1.724 -0.676 1.00 0.00 O ATOM 73 CG2 THR A 6 -5.509 0.348 -0.207 1.00 0.00 C ATOM 0 H THR A 6 -5.620 0.003 2.524 1.00 0.00 H new ATOM 0 HA THR A 6 -3.541 -1.745 1.733 1.00 0.00 H new ATOM 0 HB THR A 6 -5.839 -1.505 0.795 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.054 -1.850 -1.397 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.222 0.143 -1.006 1.00 0.00 H new ATOM 0 HG22 THR A 6 -6.001 0.918 0.581 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.674 0.925 -0.605 1.00 0.00 H new ATOM 81 N CYS A 7 -2.937 1.444 1.362 1.00 0.00 N ATOM 82 CA CYS A 7 -1.878 2.421 1.164 1.00 0.00 C ATOM 83 C CYS A 7 -0.644 2.049 1.990 1.00 0.00 C ATOM 84 O CYS A 7 0.454 1.968 1.444 1.00 0.00 O ATOM 85 CB CYS A 7 -2.395 3.815 1.535 1.00 0.00 C ATOM 86 SG CYS A 7 -1.122 5.106 1.519 1.00 0.00 S ATOM 0 H CYS A 7 -3.795 1.851 1.735 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.582 2.427 0.115 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.188 4.093 0.841 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.842 3.773 2.528 1.00 0.00 H new ATOM 91 N VAL A 8 -0.825 1.825 3.298 1.00 0.00 N ATOM 92 CA VAL A 8 0.257 1.498 4.219 1.00 0.00 C ATOM 93 C VAL A 8 0.880 0.147 3.863 1.00 0.00 C ATOM 94 O VAL A 8 2.099 0.055 3.747 1.00 0.00 O ATOM 95 CB VAL A 8 -0.253 1.545 5.670 1.00 0.00 C ATOM 96 CG1 VAL A 8 0.801 1.030 6.660 1.00 0.00 C ATOM 97 CG2 VAL A 8 -0.606 2.989 6.047 1.00 0.00 C ATOM 0 H VAL A 8 -1.740 1.868 3.746 1.00 0.00 H new ATOM 0 HA VAL A 8 1.047 2.243 4.126 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.132 0.903 5.728 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.403 1.079 7.674 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.053 -0.003 6.419 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.697 1.647 6.592 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.967 3.019 7.075 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.281 3.616 5.955 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.383 3.360 5.379 1.00 0.00 H new ATOM 107 N LEU A 9 0.056 -0.892 3.682 1.00 0.00 N ATOM 108 CA LEU A 9 0.515 -2.228 3.319 1.00 0.00 C ATOM 109 C LEU A 9 1.317 -2.198 2.014 1.00 0.00 C ATOM 110 O LEU A 9 2.384 -2.805 1.936 1.00 0.00 O ATOM 111 CB LEU A 9 -0.686 -3.177 3.198 1.00 0.00 C ATOM 112 CG LEU A 9 -1.389 -3.448 4.541 1.00 0.00 C ATOM 113 CD1 LEU A 9 -2.746 -4.110 4.277 1.00 0.00 C ATOM 114 CD2 LEU A 9 -0.553 -4.359 5.449 1.00 0.00 C ATOM 0 H LEU A 9 -0.956 -0.823 3.786 1.00 0.00 H new ATOM 0 HA LEU A 9 1.176 -2.594 4.105 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.406 -2.752 2.499 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.350 -4.124 2.774 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.520 -2.493 5.050 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.247 -4.304 5.225 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.362 -3.447 3.670 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.595 -5.051 3.748 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.084 -4.525 6.386 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.386 -5.315 4.952 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.407 -3.885 5.655 1.00 0.00 H new ATOM 126 N GLY A 10 0.815 -1.475 1.006 1.00 0.00 N ATOM 127 CA GLY A 10 1.470 -1.296 -0.280 1.00 0.00 C ATOM 128 C GLY A 10 2.817 -0.587 -0.142 1.00 0.00 C ATOM 129 O GLY A 10 3.791 -0.995 -0.772 1.00 0.00 O ATOM 0 H GLY A 10 -0.080 -0.990 1.071 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.618 -2.268 -0.750 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.822 -0.719 -0.940 1.00 0.00 H new ATOM 133 N LYS A 11 2.871 0.469 0.679 1.00 0.00 N ATOM 134 CA LYS A 11 4.070 1.260 0.919 1.00 0.00 C ATOM 135 C LYS A 11 5.163 0.402 1.564 1.00 0.00 C ATOM 136 O LYS A 11 6.293 0.388 1.084 1.00 0.00 O ATOM 137 CB LYS A 11 3.703 2.473 1.784 1.00 0.00 C ATOM 138 CG LYS A 11 4.858 3.470 1.919 1.00 0.00 C ATOM 139 CD LYS A 11 4.588 4.557 2.970 1.00 0.00 C ATOM 140 CE LYS A 11 3.351 5.422 2.684 1.00 0.00 C ATOM 141 NZ LYS A 11 2.106 4.819 3.195 1.00 0.00 N ATOM 0 H LYS A 11 2.061 0.799 1.203 1.00 0.00 H new ATOM 0 HA LYS A 11 4.473 1.621 -0.027 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.841 2.978 1.348 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.405 2.131 2.775 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.767 2.931 2.186 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.039 3.942 0.953 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.467 4.082 3.944 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.462 5.205 3.038 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.487 6.404 3.137 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.261 5.576 1.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.429 4.705 2.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.316 3.889 3.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.694 5.437 3.923 1.00 0.00 H new ATOM 155 N LEU A 12 4.821 -0.326 2.635 1.00 0.00 N ATOM 156 CA LEU A 12 5.731 -1.232 3.325 1.00 0.00 C ATOM 157 C LEU A 12 6.252 -2.303 2.367 1.00 0.00 C ATOM 158 O LEU A 12 7.458 -2.525 2.301 1.00 0.00 O ATOM 159 CB LEU A 12 5.023 -1.880 4.523 1.00 0.00 C ATOM 160 CG LEU A 12 4.670 -0.879 5.636 1.00 0.00 C ATOM 161 CD1 LEU A 12 3.698 -1.539 6.619 1.00 0.00 C ATOM 162 CD2 LEU A 12 5.915 -0.404 6.398 1.00 0.00 C ATOM 0 H LEU A 12 3.889 -0.297 3.048 1.00 0.00 H new ATOM 0 HA LEU A 12 6.583 -0.659 3.691 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.110 -2.365 4.178 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.662 -2.660 4.935 1.00 0.00 H new ATOM 0 HG LEU A 12 4.212 -0.008 5.168 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.445 -0.833 7.410 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.791 -1.833 6.091 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.166 -2.421 7.056 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.619 0.301 7.175 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.410 -1.260 6.855 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.601 0.085 5.706 1.00 0.00 H new ATOM 174 N SER A 13 5.349 -2.947 1.618 1.00 0.00 N ATOM 175 CA SER A 13 5.691 -3.970 0.638 1.00 0.00 C ATOM 176 C SER A 13 6.679 -3.440 -0.407 1.00 0.00 C ATOM 177 O SER A 13 7.639 -4.129 -0.745 1.00 0.00 O ATOM 178 CB SER A 13 4.413 -4.496 -0.024 1.00 0.00 C ATOM 179 OG SER A 13 4.724 -5.520 -0.943 1.00 0.00 O ATOM 0 H SER A 13 4.347 -2.765 1.681 1.00 0.00 H new ATOM 0 HA SER A 13 6.186 -4.793 1.154 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.731 -4.876 0.737 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.899 -3.682 -0.536 1.00 0.00 H new ATOM 0 HG SER A 13 3.899 -5.849 -1.358 1.00 0.00 H new ATOM 185 N GLN A 14 6.449 -2.217 -0.904 1.00 0.00 N ATOM 186 CA GLN A 14 7.298 -1.562 -1.889 1.00 0.00 C ATOM 187 C GLN A 14 8.704 -1.325 -1.331 1.00 0.00 C ATOM 188 O GLN A 14 9.682 -1.637 -2.004 1.00 0.00 O ATOM 189 CB GLN A 14 6.638 -0.253 -2.341 1.00 0.00 C ATOM 190 CG GLN A 14 7.450 0.455 -3.431 1.00 0.00 C ATOM 191 CD GLN A 14 6.737 1.715 -3.918 1.00 0.00 C ATOM 192 OE1 GLN A 14 6.260 1.763 -5.050 1.00 0.00 O ATOM 193 NE2 GLN A 14 6.668 2.738 -3.062 1.00 0.00 N ATOM 0 H GLN A 14 5.649 -1.650 -0.622 1.00 0.00 H new ATOM 0 HA GLN A 14 7.409 -2.212 -2.757 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.636 -0.463 -2.715 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.526 0.411 -1.484 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.434 0.718 -3.043 1.00 0.00 H new ATOM 0 HG3 GLN A 14 7.609 -0.224 -4.269 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.078 2.653 -2.132 1.00 0.00 H new ATOM 0 HE22 GLN A 14 6.205 3.604 -3.338 1.00 0.00 H new ATOM 202 N GLU A 15 8.803 -0.778 -0.112 1.00 0.00 N ATOM 203 CA GLU A 15 10.070 -0.497 0.556 1.00 0.00 C ATOM 204 C GLU A 15 10.875 -1.781 0.779 1.00 0.00 C ATOM 205 O GLU A 15 12.065 -1.821 0.471 1.00 0.00 O ATOM 206 CB GLU A 15 9.806 0.211 1.891 1.00 0.00 C ATOM 207 CG GLU A 15 9.319 1.649 1.680 1.00 0.00 C ATOM 208 CD GLU A 15 8.878 2.279 2.999 1.00 0.00 C ATOM 209 OE1 GLU A 15 7.828 1.839 3.517 1.00 0.00 O ATOM 210 OE2 GLU A 15 9.597 3.188 3.468 1.00 0.00 O ATOM 0 H GLU A 15 7.988 -0.516 0.443 1.00 0.00 H new ATOM 0 HA GLU A 15 10.661 0.157 -0.085 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.061 -0.347 2.458 1.00 0.00 H new ATOM 0 HB3 GLU A 15 10.719 0.219 2.486 1.00 0.00 H new ATOM 0 HG2 GLU A 15 10.117 2.245 1.237 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.488 1.655 0.975 1.00 0.00 H new ATOM 217 N LEU A 16 10.223 -2.825 1.305 1.00 0.00 N ATOM 218 CA LEU A 16 10.834 -4.124 1.552 1.00 0.00 C ATOM 219 C LEU A 16 11.351 -4.737 0.249 1.00 0.00 C ATOM 220 O LEU A 16 12.481 -5.218 0.212 1.00 0.00 O ATOM 221 CB LEU A 16 9.822 -5.058 2.232 1.00 0.00 C ATOM 222 CG LEU A 16 9.500 -4.650 3.681 1.00 0.00 C ATOM 223 CD1 LEU A 16 8.232 -5.376 4.144 1.00 0.00 C ATOM 224 CD2 LEU A 16 10.650 -4.994 4.638 1.00 0.00 C ATOM 0 H LEU A 16 9.240 -2.784 1.573 1.00 0.00 H new ATOM 0 HA LEU A 16 11.686 -3.989 2.218 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.900 -5.069 1.651 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.215 -6.075 2.226 1.00 0.00 H new ATOM 0 HG LEU A 16 9.353 -3.570 3.699 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.002 -5.088 5.170 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.399 -5.103 3.496 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.391 -6.453 4.096 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.384 -4.690 5.650 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.832 -6.069 4.617 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.552 -4.468 4.327 1.00 0.00 H new ATOM 236 N HIS A 17 10.541 -4.706 -0.817 1.00 0.00 N ATOM 237 CA HIS A 17 10.928 -5.214 -2.125 1.00 0.00 C ATOM 238 C HIS A 17 12.093 -4.418 -2.720 1.00 0.00 C ATOM 239 O HIS A 17 12.966 -5.002 -3.358 1.00 0.00 O ATOM 240 CB HIS A 17 9.725 -5.201 -3.073 1.00 0.00 C ATOM 241 CG HIS A 17 10.076 -5.712 -4.446 1.00 0.00 C ATOM 242 ND1 HIS A 17 10.544 -7.000 -4.663 1.00 0.00 N ATOM 243 CD2 HIS A 17 10.109 -5.103 -5.677 1.00 0.00 C ATOM 244 CE1 HIS A 17 10.817 -7.109 -5.974 1.00 0.00 C ATOM 245 NE2 HIS A 17 10.576 -5.983 -6.649 1.00 0.00 N ATOM 0 H HIS A 17 9.595 -4.324 -0.789 1.00 0.00 H new ATOM 0 HA HIS A 17 11.268 -6.242 -1.997 1.00 0.00 H new ATOM 0 HB2 HIS A 17 8.927 -5.813 -2.653 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.339 -4.185 -3.153 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.813 -4.081 -5.865 1.00 0.00 H new ATOM 0 HE1 HIS A 17 11.192 -8.012 -6.433 1.00 0.00 H new ATOM 0 HE2 HIS A 17 10.704 -5.808 -7.646 1.00 0.00 H new ATOM 253 N LYS A 18 12.101 -3.092 -2.525 1.00 0.00 N ATOM 254 CA LYS A 18 13.125 -2.205 -3.053 1.00 0.00 C ATOM 255 C LYS A 18 14.487 -2.565 -2.464 1.00 0.00 C ATOM 256 O LYS A 18 15.399 -2.901 -3.215 1.00 0.00 O ATOM 257 CB LYS A 18 12.740 -0.742 -2.780 1.00 0.00 C ATOM 258 CG LYS A 18 13.803 0.278 -3.212 1.00 0.00 C ATOM 259 CD LYS A 18 14.208 0.235 -4.693 1.00 0.00 C ATOM 260 CE LYS A 18 13.068 0.582 -5.662 1.00 0.00 C ATOM 261 NZ LYS A 18 12.250 -0.590 -6.017 1.00 0.00 N ATOM 0 H LYS A 18 11.383 -2.607 -1.987 1.00 0.00 H new ATOM 0 HA LYS A 18 13.198 -2.329 -4.134 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.807 -0.520 -3.299 1.00 0.00 H new ATOM 0 HB3 LYS A 18 12.548 -0.621 -1.714 1.00 0.00 H new ATOM 0 HG2 LYS A 18 13.433 1.278 -2.985 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.696 0.123 -2.606 1.00 0.00 H new ATOM 0 HD2 LYS A 18 15.032 0.930 -4.854 1.00 0.00 H new ATOM 0 HD3 LYS A 18 14.581 -0.762 -4.929 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.431 1.342 -5.210 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.487 1.016 -6.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.867 -0.468 -6.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.839 -1.447 -5.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.466 -0.684 -5.340 1.00 0.00 H new ATOM 275 N LEU A 19 14.623 -2.512 -1.132 1.00 0.00 N ATOM 276 CA LEU A 19 15.881 -2.810 -0.459 1.00 0.00 C ATOM 277 C LEU A 19 16.304 -4.268 -0.661 1.00 0.00 C ATOM 278 O LEU A 19 17.497 -4.537 -0.773 1.00 0.00 O ATOM 279 CB LEU A 19 15.836 -2.369 1.014 1.00 0.00 C ATOM 280 CG LEU A 19 14.870 -3.161 1.913 1.00 0.00 C ATOM 281 CD1 LEU A 19 15.557 -4.357 2.588 1.00 0.00 C ATOM 282 CD2 LEU A 19 14.318 -2.245 3.012 1.00 0.00 C ATOM 0 H LEU A 19 13.864 -2.262 -0.499 1.00 0.00 H new ATOM 0 HA LEU A 19 16.670 -2.220 -0.925 1.00 0.00 H new ATOM 0 HB2 LEU A 19 16.840 -2.449 1.430 1.00 0.00 H new ATOM 0 HB3 LEU A 19 15.559 -1.316 1.052 1.00 0.00 H new ATOM 0 HG LEU A 19 14.070 -3.534 1.273 1.00 0.00 H new ATOM 0 HD11 LEU A 19 14.837 -4.886 3.212 1.00 0.00 H new ATOM 0 HD12 LEU A 19 15.942 -5.034 1.825 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.381 -4.002 3.207 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.634 -2.809 3.647 1.00 0.00 H new ATOM 0 HD22 LEU A 19 15.142 -1.863 3.615 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.785 -1.411 2.556 1.00 0.00 H new ATOM 294 N GLN A 20 15.342 -5.198 -0.752 1.00 0.00 N ATOM 295 CA GLN A 20 15.604 -6.595 -1.076 1.00 0.00 C ATOM 296 C GLN A 20 16.286 -6.698 -2.441 1.00 0.00 C ATOM 297 O GLN A 20 17.337 -7.328 -2.551 1.00 0.00 O ATOM 298 CB GLN A 20 14.295 -7.395 -0.998 1.00 0.00 C ATOM 299 CG GLN A 20 14.422 -8.857 -1.449 1.00 0.00 C ATOM 300 CD GLN A 20 14.211 -9.022 -2.955 1.00 0.00 C ATOM 301 OE1 GLN A 20 13.106 -8.810 -3.451 1.00 0.00 O ATOM 302 NE2 GLN A 20 15.262 -9.407 -3.684 1.00 0.00 N ATOM 0 H GLN A 20 14.354 -4.993 -0.600 1.00 0.00 H new ATOM 0 HA GLN A 20 16.291 -7.029 -0.350 1.00 0.00 H new ATOM 0 HB2 GLN A 20 13.930 -7.374 0.029 1.00 0.00 H new ATOM 0 HB3 GLN A 20 13.543 -6.901 -1.613 1.00 0.00 H new ATOM 0 HG2 GLN A 20 15.409 -9.233 -1.180 1.00 0.00 H new ATOM 0 HG3 GLN A 20 13.692 -9.464 -0.914 1.00 0.00 H new ATOM 0 HE21 GLN A 20 16.162 -9.573 -3.233 1.00 0.00 H new ATOM 0 HE22 GLN A 20 15.165 -9.535 -4.691 1.00 0.00 H new ATOM 311 N THR A 21 15.713 -6.050 -3.464 1.00 0.00 N ATOM 312 CA THR A 21 16.275 -5.991 -4.810 1.00 0.00 C ATOM 313 C THR A 21 17.232 -4.793 -4.918 1.00 0.00 C ATOM 314 O THR A 21 17.195 -4.054 -5.899 1.00 0.00 O ATOM 315 CB THR A 21 15.127 -5.937 -5.838 1.00 0.00 C ATOM 316 OG1 THR A 21 14.116 -6.857 -5.482 1.00 0.00 O ATOM 317 CG2 THR A 21 15.595 -6.301 -7.254 1.00 0.00 C ATOM 0 H THR A 21 14.831 -5.545 -3.373 1.00 0.00 H new ATOM 0 HA THR A 21 16.861 -6.885 -5.024 1.00 0.00 H new ATOM 0 HB THR A 21 14.757 -4.912 -5.834 1.00 0.00 H new ATOM 0 HG1 THR A 21 13.566 -6.478 -4.765 1.00 0.00 H new ATOM 0 HG21 THR A 21 14.750 -6.248 -7.941 1.00 0.00 H new ATOM 0 HG22 THR A 21 16.367 -5.601 -7.573 1.00 0.00 H new ATOM 0 HG23 THR A 21 16.001 -7.313 -7.254 1.00 0.00 H new ATOM 325 N TYR A 22 18.084 -4.608 -3.895 1.00 0.00 N ATOM 326 CA TYR A 22 19.080 -3.552 -3.753 1.00 0.00 C ATOM 327 C TYR A 22 18.444 -2.159 -3.624 1.00 0.00 C ATOM 328 O TYR A 22 17.666 -1.768 -4.494 1.00 0.00 O ATOM 329 CB TYR A 22 20.101 -3.569 -4.898 1.00 0.00 C ATOM 330 CG TYR A 22 20.799 -4.895 -5.120 1.00 0.00 C ATOM 331 CD1 TYR A 22 21.934 -5.226 -4.359 1.00 0.00 C ATOM 332 CD2 TYR A 22 20.353 -5.771 -6.129 1.00 0.00 C ATOM 333 CE1 TYR A 22 22.619 -6.430 -4.601 1.00 0.00 C ATOM 334 CE2 TYR A 22 21.031 -6.979 -6.362 1.00 0.00 C ATOM 335 CZ TYR A 22 22.165 -7.308 -5.600 1.00 0.00 C ATOM 336 OH TYR A 22 22.826 -8.480 -5.834 1.00 0.00 O ATOM 0 H TYR A 22 18.089 -5.240 -3.095 1.00 0.00 H new ATOM 0 HA TYR A 22 19.608 -3.762 -2.823 1.00 0.00 H new ATOM 0 HB2 TYR A 22 19.594 -3.285 -5.820 1.00 0.00 H new ATOM 0 HB3 TYR A 22 20.856 -2.808 -4.702 1.00 0.00 H new ATOM 0 HD1 TYR A 22 22.280 -4.554 -3.587 1.00 0.00 H new ATOM 0 HD2 TYR A 22 19.489 -5.514 -6.724 1.00 0.00 H new ATOM 0 HE1 TYR A 22 23.494 -6.680 -4.019 1.00 0.00 H new ATOM 0 HE2 TYR A 22 20.680 -7.655 -7.127 1.00 0.00 H new ATOM 0 HH TYR A 22 22.380 -8.969 -6.557 1.00 0.00 H new ATOM 346 N PRO A 23 18.787 -1.365 -2.593 1.00 0.00 N ATOM 347 CA PRO A 23 18.346 0.020 -2.500 1.00 0.00 C ATOM 348 C PRO A 23 18.882 0.810 -3.699 1.00 0.00 C ATOM 349 O PRO A 23 18.133 1.553 -4.333 1.00 0.00 O ATOM 350 CB PRO A 23 18.873 0.538 -1.159 1.00 0.00 C ATOM 351 CG PRO A 23 20.098 -0.333 -0.887 1.00 0.00 C ATOM 352 CD PRO A 23 19.730 -1.672 -1.528 1.00 0.00 C ATOM 0 HA PRO A 23 17.262 0.126 -2.532 1.00 0.00 H new ATOM 0 HB2 PRO A 23 19.137 1.594 -1.214 1.00 0.00 H new ATOM 0 HB3 PRO A 23 18.127 0.437 -0.370 1.00 0.00 H new ATOM 0 HG2 PRO A 23 20.999 0.091 -1.331 1.00 0.00 H new ATOM 0 HG3 PRO A 23 20.288 -0.437 0.181 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.615 -2.171 -1.923 1.00 0.00 H new ATOM 0 HD3 PRO A 23 19.285 -2.345 -0.796 1.00 0.00 H new ATOM 360 N ARG A 24 20.154 0.578 -4.049 1.00 0.00 N ATOM 361 CA ARG A 24 20.732 0.952 -5.327 1.00 0.00 C ATOM 362 C ARG A 24 20.302 -0.087 -6.363 1.00 0.00 C ATOM 363 O ARG A 24 21.005 -1.072 -6.577 1.00 0.00 O ATOM 364 CB ARG A 24 22.263 0.987 -5.202 1.00 0.00 C ATOM 365 CG ARG A 24 22.780 2.169 -4.369 1.00 0.00 C ATOM 366 CD ARG A 24 22.737 3.507 -5.121 1.00 0.00 C ATOM 367 NE ARG A 24 23.500 3.458 -6.376 1.00 0.00 N ATOM 368 CZ ARG A 24 24.841 3.429 -6.479 1.00 0.00 C ATOM 369 NH1 ARG A 24 25.628 3.517 -5.397 1.00 0.00 N ATOM 370 NH2 ARG A 24 25.402 3.308 -7.690 1.00 0.00 N ATOM 0 H ARG A 24 20.818 0.113 -3.430 1.00 0.00 H new ATOM 0 HA ARG A 24 20.389 1.940 -5.634 1.00 0.00 H new ATOM 0 HB2 ARG A 24 22.605 0.056 -4.749 1.00 0.00 H new ATOM 0 HB3 ARG A 24 22.701 1.036 -6.199 1.00 0.00 H new ATOM 0 HG2 ARG A 24 22.184 2.252 -3.460 1.00 0.00 H new ATOM 0 HG3 ARG A 24 23.806 1.966 -4.061 1.00 0.00 H new ATOM 0 HD2 ARG A 24 21.701 3.769 -5.337 1.00 0.00 H new ATOM 0 HD3 ARG A 24 23.138 4.294 -4.483 1.00 0.00 H new ATOM 0 HE ARG A 24 22.966 3.445 -7.245 1.00 0.00 H new ATOM 0 HH11 ARG A 24 25.212 3.608 -4.470 1.00 0.00 H new ATOM 0 HH12 ARG A 24 26.642 3.493 -5.501 1.00 0.00 H new ATOM 0 HH21 ARG A 24 24.813 3.239 -8.520 1.00 0.00 H new ATOM 0 HH22 ARG A 24 26.418 3.285 -7.782 1.00 0.00 H new ATOM 384 N THR A 25 19.155 0.135 -7.018 1.00 0.00 N ATOM 385 CA THR A 25 18.702 -0.704 -8.121 1.00 0.00 C ATOM 386 C THR A 25 19.732 -0.628 -9.251 1.00 0.00 C ATOM 387 O THR A 25 20.154 0.467 -9.621 1.00 0.00 O ATOM 388 CB THR A 25 17.306 -0.271 -8.590 1.00 0.00 C ATOM 389 OG1 THR A 25 17.299 1.101 -8.928 1.00 0.00 O ATOM 390 CG2 THR A 25 16.259 -0.534 -7.504 1.00 0.00 C ATOM 0 H THR A 25 18.520 0.901 -6.794 1.00 0.00 H new ATOM 0 HA THR A 25 18.617 -1.740 -7.793 1.00 0.00 H new ATOM 0 HB THR A 25 17.055 -0.859 -9.472 1.00 0.00 H new ATOM 0 HG1 THR A 25 18.185 1.362 -9.255 1.00 0.00 H new ATOM 0 HG21 THR A 25 15.278 -0.219 -7.860 1.00 0.00 H new ATOM 0 HG22 THR A 25 16.236 -1.599 -7.271 1.00 0.00 H new ATOM 0 HG23 THR A 25 16.517 0.028 -6.606 1.00 0.00 H new ATOM 398 N ASP A 26 20.185 -1.796 -9.728 1.00 0.00 N ATOM 399 CA ASP A 26 21.408 -1.953 -10.508 1.00 0.00 C ATOM 400 C ASP A 26 22.588 -1.463 -9.663 1.00 0.00 C ATOM 401 O ASP A 26 23.054 -0.335 -9.822 1.00 0.00 O ATOM 402 CB ASP A 26 21.302 -1.272 -11.882 1.00 0.00 C ATOM 403 CG ASP A 26 22.513 -1.594 -12.756 1.00 0.00 C ATOM 404 OD1 ASP A 26 22.538 -2.719 -13.301 1.00 0.00 O ATOM 405 OD2 ASP A 26 23.394 -0.713 -12.861 1.00 0.00 O ATOM 0 H ASP A 26 19.694 -2.677 -9.575 1.00 0.00 H new ATOM 0 HA ASP A 26 21.573 -3.005 -10.740 1.00 0.00 H new ATOM 0 HB2 ASP A 26 20.391 -1.600 -12.383 1.00 0.00 H new ATOM 0 HB3 ASP A 26 21.222 -0.193 -11.750 1.00 0.00 H new ATOM 410 N VAL A 27 23.021 -2.312 -8.723 1.00 0.00 N ATOM 411 CA VAL A 27 23.926 -1.943 -7.644 1.00 0.00 C ATOM 412 C VAL A 27 25.302 -1.509 -8.151 1.00 0.00 C ATOM 413 O VAL A 27 25.877 -2.137 -9.039 1.00 0.00 O ATOM 414 CB VAL A 27 24.000 -3.080 -6.608 1.00 0.00 C ATOM 415 CG1 VAL A 27 24.591 -4.378 -7.174 1.00 0.00 C ATOM 416 CG2 VAL A 27 24.798 -2.650 -5.371 1.00 0.00 C ATOM 0 H VAL A 27 22.742 -3.293 -8.697 1.00 0.00 H new ATOM 0 HA VAL A 27 23.520 -1.062 -7.146 1.00 0.00 H new ATOM 0 HB VAL A 27 22.968 -3.288 -6.325 1.00 0.00 H new ATOM 0 HG11 VAL A 27 24.615 -5.138 -6.393 1.00 0.00 H new ATOM 0 HG12 VAL A 27 23.974 -4.728 -8.002 1.00 0.00 H new ATOM 0 HG13 VAL A 27 25.604 -4.192 -7.530 1.00 0.00 H new ATOM 0 HG21 VAL A 27 24.834 -3.473 -4.657 1.00 0.00 H new ATOM 0 HG22 VAL A 27 25.812 -2.383 -5.667 1.00 0.00 H new ATOM 0 HG23 VAL A 27 24.316 -1.789 -4.908 1.00 0.00 H new ATOM 426 N GLY A 28 25.814 -0.428 -7.550 1.00 0.00 N ATOM 427 CA GLY A 28 27.177 0.058 -7.693 1.00 0.00 C ATOM 428 C GLY A 28 27.845 0.050 -6.320 1.00 0.00 C ATOM 429 O GLY A 28 28.936 -0.495 -6.166 1.00 0.00 O ATOM 0 H GLY A 28 25.257 0.153 -6.923 1.00 0.00 H new ATOM 0 HA2 GLY A 28 27.732 -0.573 -8.387 1.00 0.00 H new ATOM 0 HA3 GLY A 28 27.177 1.066 -8.108 1.00 0.00 H new ATOM 433 N ALA A 29 27.170 0.642 -5.324 1.00 0.00 N ATOM 434 CA ALA A 29 27.603 0.666 -3.936 1.00 0.00 C ATOM 435 C ALA A 29 26.376 0.822 -3.035 1.00 0.00 C ATOM 436 O ALA A 29 26.083 1.918 -2.561 1.00 0.00 O ATOM 437 CB ALA A 29 28.619 1.796 -3.728 1.00 0.00 C ATOM 0 H ALA A 29 26.286 1.128 -5.475 1.00 0.00 H new ATOM 0 HA ALA A 29 28.100 -0.268 -3.675 1.00 0.00 H new ATOM 0 HB1 ALA A 29 28.940 1.809 -2.686 1.00 0.00 H new ATOM 0 HB2 ALA A 29 29.483 1.632 -4.372 1.00 0.00 H new ATOM 0 HB3 ALA A 29 28.157 2.751 -3.978 1.00 0.00 H new ATOM 443 N GLY A 30 25.659 -0.286 -2.805 1.00 0.00 N ATOM 444 CA GLY A 30 24.466 -0.307 -1.973 1.00 0.00 C ATOM 445 C GLY A 30 23.996 -1.743 -1.761 1.00 0.00 C ATOM 446 O GLY A 30 23.200 -2.255 -2.546 1.00 0.00 O ATOM 0 H GLY A 30 25.899 -1.196 -3.198 1.00 0.00 H new ATOM 0 HA2 GLY A 30 24.677 0.160 -1.011 1.00 0.00 H new ATOM 0 HA3 GLY A 30 23.675 0.276 -2.444 1.00 0.00 H new ATOM 450 N THR A 31 24.482 -2.375 -0.685 1.00 0.00 N ATOM 451 CA THR A 31 24.128 -3.734 -0.290 1.00 0.00 C ATOM 452 C THR A 31 22.624 -3.828 0.027 1.00 0.00 C ATOM 453 O THR A 31 22.049 -2.830 0.460 1.00 0.00 O ATOM 454 CB THR A 31 25.002 -4.141 0.911 1.00 0.00 C ATOM 455 OG1 THR A 31 24.850 -5.514 1.197 1.00 0.00 O ATOM 456 CG2 THR A 31 24.697 -3.338 2.183 1.00 0.00 C ATOM 0 H THR A 31 25.151 -1.938 -0.051 1.00 0.00 H new ATOM 0 HA THR A 31 24.319 -4.428 -1.109 1.00 0.00 H new ATOM 0 HB THR A 31 26.028 -3.923 0.615 1.00 0.00 H new ATOM 0 HG1 THR A 31 25.414 -5.753 1.962 1.00 0.00 H new ATOM 0 HG21 THR A 31 25.347 -3.675 2.990 1.00 0.00 H new ATOM 0 HG22 THR A 31 24.871 -2.279 1.995 1.00 0.00 H new ATOM 0 HG23 THR A 31 23.656 -3.490 2.468 1.00 0.00 H new ATOM 464 N PRO A 32 21.966 -4.989 -0.172 1.00 0.00 N ATOM 465 CA PRO A 32 20.547 -5.165 0.115 1.00 0.00 C ATOM 466 C PRO A 32 20.148 -4.738 1.530 1.00 0.00 C ATOM 467 O PRO A 32 19.189 -3.989 1.704 1.00 0.00 O ATOM 468 CB PRO A 32 20.243 -6.645 -0.135 1.00 0.00 C ATOM 469 CG PRO A 32 21.259 -7.009 -1.210 1.00 0.00 C ATOM 470 CD PRO A 32 22.487 -6.203 -0.786 1.00 0.00 C ATOM 0 HA PRO A 32 19.958 -4.515 -0.532 1.00 0.00 H new ATOM 0 HB2 PRO A 32 20.372 -7.244 0.766 1.00 0.00 H new ATOM 0 HB3 PRO A 32 19.219 -6.798 -0.475 1.00 0.00 H new ATOM 0 HG2 PRO A 32 21.463 -8.080 -1.231 1.00 0.00 H new ATOM 0 HG3 PRO A 32 20.914 -6.731 -2.206 1.00 0.00 H new ATOM 0 HD2 PRO A 32 23.101 -6.765 -0.083 1.00 0.00 H new ATOM 0 HD3 PRO A 32 23.118 -5.969 -1.644 1.00 0.00 H new HETATM 478 N NH2 A 41 20.886 -5.205 2.542 1.00 0.00 N TER 481 NH2 A 41 HETATM 482 C1 NAG A 33 -7.914 3.436 -0.071 1.00 0.00 C HETATM 483 C2 NAG A 33 -8.845 2.370 -0.633 1.00 0.00 C HETATM 484 C3 NAG A 33 -8.454 2.031 -2.074 1.00 0.00 C HETATM 485 C4 NAG A 33 -8.346 3.299 -2.945 1.00 0.00 C HETATM 486 C5 NAG A 33 -7.494 4.371 -2.245 1.00 0.00 C HETATM 487 C6 NAG A 33 -7.478 5.707 -2.994 1.00 0.00 C HETATM 488 C7 NAG A 33 -9.816 0.356 0.412 1.00 0.00 C HETATM 489 C8 NAG A 33 -9.552 -0.836 1.325 1.00 0.00 C HETATM 490 N2 NAG A 33 -8.782 1.178 0.199 1.00 0.00 N HETATM 491 O3 NAG A 33 -9.413 1.140 -2.605 1.00 0.00 O HETATM 492 O5 NAG A 33 -7.954 4.590 -0.910 1.00 0.00 O HETATM 493 O6 NAG A 33 -8.774 6.262 -3.066 1.00 0.00 O HETATM 494 O7 NAG A 33 -10.928 0.523 -0.087 1.00 0.00 O HETATM 0 HO6 NAG A 33 -9.311 5.939 -2.312 1.00 0.00 H new HETATM 0 HO3 NAG A 33 -9.064 0.225 -2.569 1.00 0.00 H new HETATM 0 HN2 NAG A 33 -7.894 0.955 0.648 1.00 0.00 H new HETATM 0 H83 NAG A 33 -8.761 -1.453 0.898 1.00 0.00 H new HETATM 0 H82 NAG A 33 -9.244 -0.480 2.308 1.00 0.00 H new HETATM 0 H81 NAG A 33 -10.462 -1.428 1.422 1.00 0.00 H new HETATM 0 H62 NAG A 33 -6.808 6.403 -2.489 1.00 0.00 H new HETATM 0 H61 NAG A 33 -7.085 5.559 -4.000 1.00 0.00 H new HETATM 0 H5 NAG A 33 -6.475 3.984 -2.233 1.00 0.00 H new HETATM 0 H3 NAG A 33 -7.470 1.561 -2.075 1.00 0.00 H new HETATM 0 H2 NAG A 33 -9.866 2.752 -0.633 1.00 0.00 H new HETATM 508 C1 NAG A 34 -8.038 1.905 -4.992 1.00 0.00 C HETATM 509 C2 NAG A 34 -7.583 2.083 -6.434 1.00 0.00 C HETATM 510 C3 NAG A 34 -7.741 0.786 -7.234 1.00 0.00 C HETATM 511 C4 NAG A 34 -7.243 -0.467 -6.484 1.00 0.00 C HETATM 512 C5 NAG A 34 -7.644 -0.439 -5.003 1.00 0.00 C HETATM 513 C6 NAG A 34 -6.981 -1.560 -4.200 1.00 0.00 C HETATM 514 C7 NAG A 34 -7.914 3.942 -8.020 1.00 0.00 C HETATM 515 C8 NAG A 34 -8.908 4.950 -8.586 1.00 0.00 C HETATM 516 N2 NAG A 34 -8.371 3.135 -7.057 1.00 0.00 N HETATM 517 O1 NAG A 34 -7.754 3.051 -4.249 1.00 0.00 O HETATM 518 O3 NAG A 34 -7.035 0.928 -8.450 1.00 0.00 O HETATM 519 O5 NAG A 34 -7.306 0.820 -4.419 1.00 0.00 O HETATM 520 O6 NAG A 34 -7.374 -1.493 -2.846 1.00 0.00 O HETATM 521 O7 NAG A 34 -6.764 3.894 -8.453 1.00 0.00 O HETATM 0 HO6 NAG A 34 -6.944 -2.217 -2.344 1.00 0.00 H new HETATM 0 HO3 NAG A 34 -7.652 0.812 -9.202 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -9.332 3.265 -6.740 1.00 0.00 H new HETATM 0 H83 NAG A 34 -9.757 4.420 -9.018 1.00 0.00 H new HETATM 0 H82 NAG A 34 -9.257 5.605 -7.787 1.00 0.00 H new HETATM 0 H81 NAG A 34 -8.422 5.546 -9.358 1.00 0.00 H new HETATM 0 H62 NAG A 34 -7.257 -2.528 -4.618 1.00 0.00 H new HETATM 0 H61 NAG A 34 -5.897 -1.478 -4.275 1.00 0.00 H new HETATM 0 H5 NAG A 34 -8.723 -0.590 -4.967 1.00 0.00 H new HETATM 0 H3 NAG A 34 -8.806 0.631 -7.404 1.00 0.00 H new HETATM 0 H2 NAG A 34 -6.527 2.352 -6.430 1.00 0.00 H new HETATM 0 H1 NAG A 34 -9.111 1.716 -4.978 1.00 0.00 H new HETATM 535 C1 MAN A 35 -7.594 -1.999 -8.409 1.00 0.00 C HETATM 536 C2 MAN A 35 -7.936 -3.464 -8.678 1.00 0.00 C HETATM 537 C3 MAN A 35 -7.851 -3.750 -10.184 1.00 0.00 C HETATM 538 C4 MAN A 35 -8.670 -2.741 -11.004 1.00 0.00 C HETATM 539 C5 MAN A 35 -8.316 -1.314 -10.576 1.00 0.00 C HETATM 540 C6 MAN A 35 -9.141 -0.234 -11.270 1.00 0.00 C HETATM 541 O1 MAN A 35 -7.771 -1.692 -7.059 1.00 0.00 O HETATM 542 O2 MAN A 35 -9.227 -3.751 -8.181 1.00 0.00 O HETATM 543 O4 MAN A 35 -8.386 -2.912 -12.377 1.00 0.00 O HETATM 544 O5 MAN A 35 -8.489 -1.180 -9.164 1.00 0.00 O HETATM 0 HO4 MAN A 35 -8.909 -2.270 -12.902 1.00 0.00 H new HETATM 0 HO2 MAN A 35 -9.461 -3.103 -7.484 1.00 0.00 H new HETATM 0 H5 MAN A 35 -7.278 -1.162 -10.871 1.00 0.00 H new HETATM 0 H4 MAN A 35 -9.732 -2.911 -10.829 1.00 0.00 H new HETATM 0 H2 MAN A 35 -7.219 -4.107 -8.166 1.00 0.00 H new HETATM 0 H1 MAN A 35 -6.555 -1.823 -8.688 1.00 0.00 H new HETATM 554 C1 MAN A 36 -9.203 2.121 -11.569 1.00 0.00 C HETATM 555 C2 MAN A 36 -9.614 1.973 -13.038 1.00 0.00 C HETATM 556 C3 MAN A 36 -8.357 1.777 -13.881 1.00 0.00 C HETATM 557 C4 MAN A 36 -7.425 2.968 -13.693 1.00 0.00 C HETATM 558 C5 MAN A 36 -7.133 3.195 -12.200 1.00 0.00 C HETATM 559 C6 MAN A 36 -6.315 4.468 -11.978 1.00 0.00 C HETATM 560 O1 MAN A 36 -8.488 1.025 -11.062 1.00 0.00 O HETATM 561 O2 MAN A 36 -10.312 3.127 -13.459 1.00 0.00 O HETATM 562 O4 MAN A 36 -6.222 2.743 -14.397 1.00 0.00 O HETATM 563 O5 MAN A 36 -8.357 3.276 -11.441 1.00 0.00 O HETATM 0 HO4 MAN A 36 -5.768 3.598 -14.550 1.00 0.00 H new HETATM 0 HO2 MAN A 36 -9.914 3.920 -13.043 1.00 0.00 H new HETATM 0 H5 MAN A 36 -6.552 2.340 -11.855 1.00 0.00 H new HETATM 0 H4 MAN A 36 -7.910 3.862 -14.086 1.00 0.00 H new HETATM 0 H2 MAN A 36 -10.270 1.111 -13.157 1.00 0.00 H new HETATM 0 H1 MAN A 36 -10.130 2.204 -11.001 1.00 0.00 H new HETATM 573 C1 MAN A 37 -9.564 -5.475 -10.686 1.00 0.00 C HETATM 574 C2 MAN A 37 -9.775 -6.955 -10.371 1.00 0.00 C HETATM 575 C3 MAN A 37 -9.001 -7.814 -11.368 1.00 0.00 C HETATM 576 C4 MAN A 37 -9.416 -7.464 -12.797 1.00 0.00 C HETATM 577 C5 MAN A 37 -9.286 -5.957 -13.049 1.00 0.00 C HETATM 578 C6 MAN A 37 -9.831 -5.568 -14.426 1.00 0.00 C HETATM 579 O1 MAN A 37 -8.206 -5.130 -10.463 1.00 0.00 O HETATM 580 O3 MAN A 37 -9.235 -9.183 -11.113 1.00 0.00 O HETATM 581 O4 MAN A 37 -8.621 -8.183 -13.715 1.00 0.00 O HETATM 582 O5 MAN A 37 -9.989 -5.225 -12.033 1.00 0.00 O HETATM 583 O6 MAN A 37 -9.708 -4.179 -14.639 1.00 0.00 O HETATM 0 HO6 MAN A 37 -9.127 -3.793 -13.951 1.00 0.00 H new HETATM 0 HO4 MAN A 37 -9.074 -8.217 -14.583 1.00 0.00 H new HETATM 0 HO3 MAN A 37 -10.151 -9.303 -10.787 1.00 0.00 H new HETATM 0 H62 MAN A 37 -9.290 -6.109 -15.202 1.00 0.00 H new HETATM 0 H61 MAN A 37 -10.878 -5.861 -14.504 1.00 0.00 H new HETATM 0 H5 MAN A 37 -8.225 -5.707 -13.018 1.00 0.00 H new HETATM 0 H4 MAN A 37 -10.461 -7.742 -12.933 1.00 0.00 H new HETATM 0 H3 MAN A 37 -7.936 -7.613 -11.254 1.00 0.00 H new HETATM 0 H1 MAN A 37 -10.162 -4.845 -10.028 1.00 0.00 H new HETATM 594 C1 MAN A 38 -6.355 6.788 -12.239 1.00 0.00 C HETATM 595 C2 MAN A 38 -6.813 7.499 -10.965 1.00 0.00 C HETATM 596 C3 MAN A 38 -8.280 7.904 -11.091 1.00 0.00 C HETATM 597 C4 MAN A 38 -8.483 8.748 -12.348 1.00 0.00 C HETATM 598 C5 MAN A 38 -7.949 8.004 -13.580 1.00 0.00 C HETATM 599 C6 MAN A 38 -8.063 8.835 -14.861 1.00 0.00 C HETATM 600 O1 MAN A 38 -7.063 5.599 -12.432 1.00 0.00 O HETATM 601 O2 MAN A 38 -6.008 8.636 -10.736 1.00 0.00 O HETATM 602 O3 MAN A 38 -8.691 8.619 -9.945 1.00 0.00 O HETATM 603 O4 MAN A 38 -9.855 9.040 -12.510 1.00 0.00 O HETATM 604 O5 MAN A 38 -6.575 7.629 -13.381 1.00 0.00 O HETATM 605 O6 MAN A 38 -7.320 10.030 -14.752 1.00 0.00 O HETATM 0 HO6 MAN A 38 -6.555 9.887 -14.156 1.00 0.00 H new HETATM 0 HO4 MAN A 38 -9.957 9.817 -13.098 1.00 0.00 H new HETATM 0 HO3 MAN A 38 -9.415 9.234 -10.185 1.00 0.00 H new HETATM 0 HO2 MAN A 38 -6.516 9.299 -10.223 1.00 0.00 H new HETATM 0 H62 MAN A 38 -7.703 8.254 -15.710 1.00 0.00 H new HETATM 0 H61 MAN A 38 -9.110 9.069 -15.056 1.00 0.00 H new HETATM 0 H5 MAN A 38 -8.567 7.115 -13.701 1.00 0.00 H new HETATM 0 H4 MAN A 38 -7.931 9.682 -12.242 1.00 0.00 H new HETATM 0 H3 MAN A 38 -8.889 7.004 -11.172 1.00 0.00 H new HETATM 0 H2 MAN A 38 -6.711 6.819 -10.119 1.00 0.00 H new HETATM 0 H1 MAN A 38 -5.294 6.567 -12.128 1.00 0.00 H new HETATM 617 C1 MAN A 39 -8.951 0.296 -15.724 1.00 0.00 C HETATM 618 C2 MAN A 39 -7.666 -0.537 -15.785 1.00 0.00 C HETATM 619 C3 MAN A 39 -6.742 0.019 -16.867 1.00 0.00 C HETATM 620 C4 MAN A 39 -7.472 0.077 -18.209 1.00 0.00 C HETATM 621 C5 MAN A 39 -8.788 0.855 -18.071 1.00 0.00 C HETATM 622 C6 MAN A 39 -9.611 0.872 -19.363 1.00 0.00 C HETATM 623 O1 MAN A 39 -8.705 1.616 -15.273 1.00 0.00 O HETATM 624 O2 MAN A 39 -7.984 -1.886 -16.059 1.00 0.00 O HETATM 625 O3 MAN A 39 -5.581 -0.778 -16.974 1.00 0.00 O HETATM 626 O4 MAN A 39 -6.645 0.686 -19.179 1.00 0.00 O HETATM 627 O5 MAN A 39 -9.579 0.297 -17.012 1.00 0.00 O HETATM 628 O6 MAN A 39 -9.983 -0.435 -19.743 1.00 0.00 O HETATM 0 HO6 MAN A 39 -10.097 -0.988 -18.942 1.00 0.00 H new HETATM 0 HO4 MAN A 39 -6.958 0.443 -20.075 1.00 0.00 H new HETATM 0 HO3 MAN A 39 -4.997 -0.413 -17.671 1.00 0.00 H new HETATM 0 HO2 MAN A 39 -7.227 -2.315 -16.510 1.00 0.00 H new HETATM 0 H62 MAN A 39 -10.504 1.481 -19.222 1.00 0.00 H new HETATM 0 H61 MAN A 39 -9.032 1.336 -20.161 1.00 0.00 H new HETATM 0 H5 MAN A 39 -8.518 1.886 -17.843 1.00 0.00 H new HETATM 0 H4 MAN A 39 -7.704 -0.940 -18.526 1.00 0.00 H new HETATM 0 H3 MAN A 39 -6.446 1.030 -16.588 1.00 0.00 H new HETATM 0 H2 MAN A 39 -7.155 -0.484 -14.824 1.00 0.00 H new HETATM 0 H1 MAN A 39 -9.623 -0.160 -14.997 1.00 0.00 H new HETATM 640 C1 MAN A 40 -11.900 -7.225 -9.215 1.00 0.00 C HETATM 641 C2 MAN A 40 -13.265 -7.894 -9.383 1.00 0.00 C HETATM 642 C3 MAN A 40 -14.147 -7.078 -10.329 1.00 0.00 C HETATM 643 C4 MAN A 40 -14.259 -5.636 -9.835 1.00 0.00 C HETATM 644 C5 MAN A 40 -12.862 -5.039 -9.639 1.00 0.00 C HETATM 645 C6 MAN A 40 -12.893 -3.614 -9.081 1.00 0.00 C HETATM 646 O1 MAN A 40 -11.181 -7.284 -10.432 1.00 0.00 O HETATM 647 O2 MAN A 40 -13.891 -8.025 -8.123 1.00 0.00 O HETATM 648 O3 MAN A 40 -15.429 -7.662 -10.429 1.00 0.00 O HETATM 649 O4 MAN A 40 -14.994 -4.869 -10.764 1.00 0.00 O HETATM 650 O5 MAN A 40 -12.090 -5.877 -8.764 1.00 0.00 O HETATM 651 O6 MAN A 40 -13.501 -3.588 -7.807 1.00 0.00 O HETATM 0 HO6 MAN A 40 -13.367 -4.451 -7.363 1.00 0.00 H new HETATM 0 HO4 MAN A 40 -15.338 -4.064 -10.324 1.00 0.00 H new HETATM 0 HO3 MAN A 40 -16.101 -6.958 -10.541 1.00 0.00 H new HETATM 0 HO2 MAN A 40 -14.861 -7.933 -8.228 1.00 0.00 H new HETATM 0 H62 MAN A 40 -11.878 -3.223 -9.013 1.00 0.00 H new HETATM 0 H61 MAN A 40 -13.440 -2.963 -9.763 1.00 0.00 H new HETATM 0 H5 MAN A 40 -12.401 -4.990 -10.626 1.00 0.00 H new HETATM 0 H4 MAN A 40 -14.780 -5.625 -8.878 1.00 0.00 H new HETATM 0 H3 MAN A 40 -13.688 -7.074 -11.318 1.00 0.00 H new HETATM 0 H2 MAN A 40 -13.122 -8.884 -9.815 1.00 0.00 H new HETATM 0 H1 MAN A 40 -11.309 -7.752 -8.466 1.00 0.00 H new