USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=33 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 -149:sc= 0.692 USER MOD Set 1.2: A 39 MAN O6 : rot -37:sc= 0.0242 USER MOD Set 2.1: A 37 MAN O3 : rot -169:sc= 0.285 USER MOD Set 2.2: A 37 MAN O4 : rot 160:sc= 0 USER MOD Set 2.3: A 39 MAN O2 : rot 158:sc= 0.286 USER MOD Set 3.1: A 13 SER OG : rot -68:sc= 0.535 USER MOD Set 3.2: A 17 HIS : no HD1:sc= 0.456 K(o=0.99,f=-0.33) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0.145 USER MOD Single : A 6 THR OG1 : rot 140:sc= -0.03 USER MOD Single : A 11 LYS NZ :NH3+ 155:sc= -0.447 (180deg=-1.45!) USER MOD Single : A 14 GLN : amide:sc= -0.107 X(o=-0.11,f=-0.11) USER MOD Single : A 18 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0122) USER MOD Single : A 20 GLN : amide:sc= -1.42 X(o=-1.4,f=-1.4) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 NAG O3 : rot 154:sc= 0.00428 USER MOD Single : A 33 NAG O6 : rot -23:sc= 0.116 USER MOD Single : A 34 NAG O3 : rot 133:sc= 0.329 USER MOD Single : A 34 NAG O6 : rot -28:sc= 0.0182 USER MOD Single : A 35 MAN O2 : rot 157:sc= 0.0194 USER MOD Single : A 36 MAN O2 : rot 47:sc= 0.0763 USER MOD Single : A 36 MAN O4 : rot 29:sc= 0.0144 USER MOD Single : A 37 MAN O6 : rot 180:sc= 0 USER MOD Single : A 38 MAN O2 : rot 144:sc= 0.025 USER MOD Single : A 38 MAN O3 : rot 155:sc= 0.0307 USER MOD Single : A 38 MAN O4 : rot -151:sc= 0.646 USER MOD Single : A 38 MAN O6 : rot 180:sc= 0.653 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 40 MAN O2 : rot 145:sc= 0.0292 USER MOD Single : A 40 MAN O3 : rot 151:sc= 0.0364 USER MOD Single : A 40 MAN O4 : rot -149:sc= 0.513 USER MOD Single : A 40 MAN O6 : rot 180:sc= 0.523 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.695 4.920 -2.869 1.00 0.00 N ATOM 2 CA CYS A 1 -5.189 5.363 -1.558 1.00 0.00 C ATOM 3 C CYS A 1 -6.334 5.916 -0.700 1.00 0.00 C ATOM 4 O CYS A 1 -6.407 7.123 -0.475 1.00 0.00 O ATOM 5 CB CYS A 1 -4.030 6.356 -1.737 1.00 0.00 C ATOM 6 SG CYS A 1 -2.905 6.549 -0.320 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.907 4.548 -3.438 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.406 4.173 -2.732 1.00 0.00 H new ATOM 0 H3 CYS A 1 -6.129 5.725 -3.364 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.783 4.508 -1.017 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.442 6.043 -2.600 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.451 7.333 -1.975 1.00 0.00 H new ATOM 13 N SER A 2 -7.229 5.021 -0.244 1.00 0.00 N ATOM 14 CA SER A 2 -8.383 5.314 0.609 1.00 0.00 C ATOM 15 C SER A 2 -7.973 6.148 1.830 1.00 0.00 C ATOM 16 O SER A 2 -8.043 7.371 1.742 1.00 0.00 O ATOM 17 CB SER A 2 -9.088 4.007 0.993 1.00 0.00 C ATOM 18 OG SER A 2 -9.558 3.355 -0.167 1.00 0.00 O ATOM 0 H SER A 2 -7.159 4.030 -0.474 1.00 0.00 H new ATOM 0 HA SER A 2 -9.096 5.923 0.054 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.399 3.357 1.532 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.920 4.217 1.665 1.00 0.00 H new ATOM 0 HG SER A 2 -10.005 2.520 0.085 1.00 0.00 H new ATOM 24 N ASN A 3 -7.509 5.509 2.921 1.00 0.00 N ATOM 25 CA ASN A 3 -6.517 6.077 3.835 1.00 0.00 C ATOM 26 C ASN A 3 -6.152 5.165 5.012 1.00 0.00 C ATOM 27 O ASN A 3 -6.986 4.416 5.518 1.00 0.00 O ATOM 28 CB ASN A 3 -6.843 7.506 4.325 1.00 0.00 C ATOM 29 CG ASN A 3 -5.816 8.447 3.706 1.00 0.00 C ATOM 30 OD1 ASN A 3 -6.095 9.132 2.723 1.00 0.00 O ATOM 31 ND2 ASN A 3 -4.590 8.355 4.230 1.00 0.00 N ATOM 0 H ASN A 3 -7.819 4.575 3.189 1.00 0.00 H new ATOM 0 HA ASN A 3 -5.630 6.157 3.207 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -7.852 7.792 4.029 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.803 7.557 5.413 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -4.428 7.767 5.048 1.00 0.00 H new ATOM 37 N LEU A 4 -4.886 5.287 5.444 1.00 0.00 N ATOM 38 CA LEU A 4 -4.297 4.713 6.650 1.00 0.00 C ATOM 39 C LEU A 4 -4.534 3.206 6.773 1.00 0.00 C ATOM 40 O LEU A 4 -5.127 2.743 7.745 1.00 0.00 O ATOM 41 CB LEU A 4 -4.759 5.483 7.900 1.00 0.00 C ATOM 42 CG LEU A 4 -4.493 6.998 7.849 1.00 0.00 C ATOM 43 CD1 LEU A 4 -4.983 7.636 9.153 1.00 0.00 C ATOM 44 CD2 LEU A 4 -3.008 7.329 7.649 1.00 0.00 C ATOM 0 H LEU A 4 -4.203 5.830 4.916 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.216 4.828 6.566 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.828 5.319 8.038 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.257 5.068 8.774 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.033 7.399 6.991 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.798 8.710 9.125 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.052 7.455 9.268 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.448 7.198 9.996 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.877 8.411 7.620 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.429 6.915 8.474 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.662 6.897 6.710 1.00 0.00 H new ATOM 56 N SER A 5 -4.031 2.460 5.783 1.00 0.00 N ATOM 57 CA SER A 5 -4.067 1.005 5.665 1.00 0.00 C ATOM 58 C SER A 5 -3.636 0.673 4.240 1.00 0.00 C ATOM 59 O SER A 5 -2.614 0.029 4.021 1.00 0.00 O ATOM 60 CB SER A 5 -5.460 0.423 5.966 1.00 0.00 C ATOM 61 OG SER A 5 -6.482 1.142 5.303 1.00 0.00 O ATOM 0 H SER A 5 -3.556 2.891 4.990 1.00 0.00 H new ATOM 0 HA SER A 5 -3.399 0.557 6.400 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.492 -0.622 5.658 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.639 0.444 7.041 1.00 0.00 H new ATOM 0 HG SER A 5 -7.352 0.745 5.515 1.00 0.00 H new ATOM 67 N THR A 6 -4.428 1.173 3.287 1.00 0.00 N ATOM 68 CA THR A 6 -4.218 1.170 1.849 1.00 0.00 C ATOM 69 C THR A 6 -2.763 1.441 1.450 1.00 0.00 C ATOM 70 O THR A 6 -2.188 0.711 0.645 1.00 0.00 O ATOM 71 CB THR A 6 -5.166 2.231 1.261 1.00 0.00 C ATOM 72 OG1 THR A 6 -5.132 2.177 -0.148 1.00 0.00 O ATOM 73 CG2 THR A 6 -4.861 3.663 1.748 1.00 0.00 C ATOM 0 H THR A 6 -5.307 1.628 3.531 1.00 0.00 H new ATOM 0 HA THR A 6 -4.434 0.178 1.452 1.00 0.00 H new ATOM 0 HB THR A 6 -6.167 1.991 1.621 1.00 0.00 H new ATOM 0 HG1 THR A 6 -6.038 2.297 -0.502 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.566 4.359 1.295 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.955 3.706 2.833 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.846 3.937 1.461 1.00 0.00 H new ATOM 81 N CYS A 7 -2.196 2.512 2.009 1.00 0.00 N ATOM 82 CA CYS A 7 -0.928 3.103 1.628 1.00 0.00 C ATOM 83 C CYS A 7 0.122 2.901 2.725 1.00 0.00 C ATOM 84 O CYS A 7 1.295 3.170 2.485 1.00 0.00 O ATOM 85 CB CYS A 7 -1.176 4.578 1.288 1.00 0.00 C ATOM 86 SG CYS A 7 -1.733 4.872 -0.414 1.00 0.00 S ATOM 0 H CYS A 7 -2.639 3.011 2.780 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.519 2.611 0.745 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.922 4.976 1.975 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.256 5.137 1.458 1.00 0.00 H new ATOM 91 N VAL A 8 -0.271 2.375 3.896 1.00 0.00 N ATOM 92 CA VAL A 8 0.663 1.800 4.855 1.00 0.00 C ATOM 93 C VAL A 8 1.222 0.516 4.238 1.00 0.00 C ATOM 94 O VAL A 8 2.436 0.357 4.130 1.00 0.00 O ATOM 95 CB VAL A 8 -0.042 1.533 6.197 1.00 0.00 C ATOM 96 CG1 VAL A 8 0.927 0.902 7.206 1.00 0.00 C ATOM 97 CG2 VAL A 8 -0.599 2.832 6.792 1.00 0.00 C ATOM 0 H VAL A 8 -1.245 2.340 4.197 1.00 0.00 H new ATOM 0 HA VAL A 8 1.481 2.489 5.066 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.863 0.844 6.001 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.407 0.722 8.147 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.299 -0.043 6.811 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.764 1.578 7.378 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.092 2.616 7.740 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.217 3.535 6.960 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.319 3.270 6.100 1.00 0.00 H new ATOM 107 N LEU A 9 0.320 -0.368 3.790 1.00 0.00 N ATOM 108 CA LEU A 9 0.632 -1.546 2.992 1.00 0.00 C ATOM 109 C LEU A 9 1.393 -1.152 1.724 1.00 0.00 C ATOM 110 O LEU A 9 2.350 -1.829 1.356 1.00 0.00 O ATOM 111 CB LEU A 9 -0.665 -2.287 2.633 1.00 0.00 C ATOM 112 CG LEU A 9 -1.359 -2.933 3.845 1.00 0.00 C ATOM 113 CD1 LEU A 9 -2.769 -3.378 3.439 1.00 0.00 C ATOM 114 CD2 LEU A 9 -0.583 -4.149 4.370 1.00 0.00 C ATOM 0 H LEU A 9 -0.677 -0.273 3.983 1.00 0.00 H new ATOM 0 HA LEU A 9 1.270 -2.209 3.576 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.354 -1.588 2.160 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.441 -3.060 1.898 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.400 -2.190 4.642 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.266 -3.837 4.294 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.342 -2.512 3.107 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.702 -4.102 2.627 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.108 -4.574 5.225 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.505 -4.899 3.583 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.416 -3.839 4.675 1.00 0.00 H new ATOM 126 N GLY A 10 0.985 -0.050 1.077 1.00 0.00 N ATOM 127 CA GLY A 10 1.676 0.509 -0.074 1.00 0.00 C ATOM 128 C GLY A 10 3.146 0.798 0.234 1.00 0.00 C ATOM 129 O GLY A 10 4.021 0.376 -0.517 1.00 0.00 O ATOM 0 H GLY A 10 0.155 0.477 1.349 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.609 -0.186 -0.911 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.181 1.430 -0.384 1.00 0.00 H new ATOM 133 N LYS A 11 3.417 1.502 1.341 1.00 0.00 N ATOM 134 CA LYS A 11 4.765 1.867 1.762 1.00 0.00 C ATOM 135 C LYS A 11 5.593 0.601 1.998 1.00 0.00 C ATOM 136 O LYS A 11 6.660 0.450 1.408 1.00 0.00 O ATOM 137 CB LYS A 11 4.686 2.768 3.008 1.00 0.00 C ATOM 138 CG LYS A 11 5.866 3.741 3.175 1.00 0.00 C ATOM 139 CD LYS A 11 7.253 3.147 3.464 1.00 0.00 C ATOM 140 CE LYS A 11 7.442 2.598 4.884 1.00 0.00 C ATOM 141 NZ LYS A 11 6.810 1.285 5.087 1.00 0.00 N ATOM 0 H LYS A 11 2.691 1.836 1.975 1.00 0.00 H new ATOM 0 HA LYS A 11 5.268 2.437 0.981 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.762 3.344 2.965 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.627 2.135 3.894 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.940 4.336 2.265 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.621 4.428 3.985 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.443 2.344 2.752 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.005 3.916 3.285 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.508 2.518 5.096 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.027 3.308 5.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.294 0.782 5.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.808 1.416 5.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.881 0.727 4.212 1.00 0.00 H new ATOM 155 N LEU A 12 5.076 -0.323 2.820 1.00 0.00 N ATOM 156 CA LEU A 12 5.713 -1.598 3.135 1.00 0.00 C ATOM 157 C LEU A 12 6.058 -2.393 1.873 1.00 0.00 C ATOM 158 O LEU A 12 7.116 -3.017 1.821 1.00 0.00 O ATOM 159 CB LEU A 12 4.806 -2.422 4.059 1.00 0.00 C ATOM 160 CG LEU A 12 4.651 -1.799 5.457 1.00 0.00 C ATOM 161 CD1 LEU A 12 3.456 -2.435 6.176 1.00 0.00 C ATOM 162 CD2 LEU A 12 5.909 -2.002 6.312 1.00 0.00 C ATOM 0 H LEU A 12 4.181 -0.196 3.293 1.00 0.00 H new ATOM 0 HA LEU A 12 6.651 -1.384 3.647 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.822 -2.521 3.600 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.214 -3.428 4.158 1.00 0.00 H new ATOM 0 HG LEU A 12 4.493 -0.729 5.325 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.349 -1.992 7.166 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.548 -2.258 5.599 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.620 -3.508 6.275 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.760 -1.548 7.292 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.100 -3.069 6.431 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.762 -1.534 5.821 1.00 0.00 H new ATOM 174 N SER A 13 5.190 -2.356 0.854 1.00 0.00 N ATOM 175 CA SER A 13 5.445 -3.005 -0.426 1.00 0.00 C ATOM 176 C SER A 13 6.726 -2.465 -1.068 1.00 0.00 C ATOM 177 O SER A 13 7.542 -3.251 -1.542 1.00 0.00 O ATOM 178 CB SER A 13 4.236 -2.856 -1.356 1.00 0.00 C ATOM 179 OG SER A 13 4.400 -3.667 -2.498 1.00 0.00 O ATOM 0 H SER A 13 4.292 -1.874 0.900 1.00 0.00 H new ATOM 0 HA SER A 13 5.596 -4.070 -0.250 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.325 -3.137 -0.828 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.123 -1.814 -1.654 1.00 0.00 H new ATOM 0 HG SER A 13 5.132 -3.315 -3.047 1.00 0.00 H new ATOM 185 N GLN A 14 6.924 -1.139 -1.051 1.00 0.00 N ATOM 186 CA GLN A 14 8.136 -0.513 -1.569 1.00 0.00 C ATOM 187 C GLN A 14 9.379 -0.924 -0.774 1.00 0.00 C ATOM 188 O GLN A 14 10.442 -1.079 -1.370 1.00 0.00 O ATOM 189 CB GLN A 14 8.007 1.018 -1.613 1.00 0.00 C ATOM 190 CG GLN A 14 6.784 1.515 -2.393 1.00 0.00 C ATOM 191 CD GLN A 14 6.639 0.847 -3.758 1.00 0.00 C ATOM 192 OE1 GLN A 14 5.728 0.047 -3.965 1.00 0.00 O ATOM 193 NE2 GLN A 14 7.539 1.171 -4.690 1.00 0.00 N ATOM 0 H GLN A 14 6.245 -0.476 -0.677 1.00 0.00 H new ATOM 0 HA GLN A 14 8.260 -0.874 -2.590 1.00 0.00 H new ATOM 0 HB2 GLN A 14 7.954 1.398 -0.593 1.00 0.00 H new ATOM 0 HB3 GLN A 14 8.907 1.436 -2.063 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.885 1.329 -1.806 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.859 2.594 -2.528 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.278 1.840 -4.474 1.00 0.00 H new ATOM 0 HE22 GLN A 14 7.487 0.750 -5.617 1.00 0.00 H new ATOM 202 N GLU A 15 9.262 -1.114 0.549 1.00 0.00 N ATOM 203 CA GLU A 15 10.377 -1.575 1.372 1.00 0.00 C ATOM 204 C GLU A 15 10.795 -2.990 0.967 1.00 0.00 C ATOM 205 O GLU A 15 11.985 -3.255 0.809 1.00 0.00 O ATOM 206 CB GLU A 15 10.036 -1.522 2.869 1.00 0.00 C ATOM 207 CG GLU A 15 9.573 -0.142 3.352 1.00 0.00 C ATOM 208 CD GLU A 15 10.553 0.969 2.986 1.00 0.00 C ATOM 209 OE1 GLU A 15 11.595 1.059 3.670 1.00 0.00 O ATOM 210 OE2 GLU A 15 10.244 1.707 2.025 1.00 0.00 O ATOM 0 H GLU A 15 8.399 -0.953 1.069 1.00 0.00 H new ATOM 0 HA GLU A 15 11.215 -0.899 1.200 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.254 -2.251 3.079 1.00 0.00 H new ATOM 0 HB3 GLU A 15 10.913 -1.821 3.442 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.598 0.082 2.919 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.443 -0.165 4.434 1.00 0.00 H new ATOM 217 N LEU A 16 9.817 -3.887 0.779 1.00 0.00 N ATOM 218 CA LEU A 16 10.052 -5.251 0.323 1.00 0.00 C ATOM 219 C LEU A 16 10.727 -5.259 -1.051 1.00 0.00 C ATOM 220 O LEU A 16 11.663 -6.027 -1.259 1.00 0.00 O ATOM 221 CB LEU A 16 8.737 -6.043 0.297 1.00 0.00 C ATOM 222 CG LEU A 16 8.143 -6.294 1.696 1.00 0.00 C ATOM 223 CD1 LEU A 16 6.706 -6.806 1.552 1.00 0.00 C ATOM 224 CD2 LEU A 16 8.959 -7.321 2.491 1.00 0.00 C ATOM 0 H LEU A 16 8.832 -3.677 0.943 1.00 0.00 H new ATOM 0 HA LEU A 16 10.727 -5.737 1.027 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.008 -5.502 -0.307 1.00 0.00 H new ATOM 0 HB3 LEU A 16 8.909 -7.001 -0.193 1.00 0.00 H new ATOM 0 HG LEU A 16 8.166 -5.349 2.240 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.283 -6.985 2.540 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.105 -6.062 1.029 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.706 -7.736 0.984 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.504 -7.467 3.471 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.974 -8.269 1.953 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.979 -6.958 2.615 1.00 0.00 H new ATOM 236 N HIS A 17 10.282 -4.396 -1.975 1.00 0.00 N ATOM 237 CA HIS A 17 10.885 -4.266 -3.297 1.00 0.00 C ATOM 238 C HIS A 17 12.341 -3.803 -3.192 1.00 0.00 C ATOM 239 O HIS A 17 13.206 -4.346 -3.876 1.00 0.00 O ATOM 240 CB HIS A 17 10.082 -3.285 -4.163 1.00 0.00 C ATOM 241 CG HIS A 17 8.630 -3.642 -4.358 1.00 0.00 C ATOM 242 ND1 HIS A 17 8.126 -4.919 -4.153 1.00 0.00 N ATOM 243 CD2 HIS A 17 7.548 -2.886 -4.739 1.00 0.00 C ATOM 244 CE1 HIS A 17 6.806 -4.872 -4.398 1.00 0.00 C ATOM 245 NE2 HIS A 17 6.390 -3.657 -4.760 1.00 0.00 N ATOM 0 H HIS A 17 9.492 -3.770 -1.821 1.00 0.00 H new ATOM 0 HA HIS A 17 10.868 -5.248 -3.770 1.00 0.00 H new ATOM 0 HB2 HIS A 17 10.139 -2.295 -3.710 1.00 0.00 H new ATOM 0 HB3 HIS A 17 10.557 -3.216 -5.141 1.00 0.00 H new ATOM 0 HD2 HIS A 17 7.591 -1.836 -4.988 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.151 -5.727 -4.311 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.443 -3.362 -4.997 1.00 0.00 H new ATOM 253 N LYS A 18 12.599 -2.800 -2.341 1.00 0.00 N ATOM 254 CA LYS A 18 13.902 -2.172 -2.172 1.00 0.00 C ATOM 255 C LYS A 18 14.951 -3.189 -1.718 1.00 0.00 C ATOM 256 O LYS A 18 16.004 -3.297 -2.343 1.00 0.00 O ATOM 257 CB LYS A 18 13.776 -1.001 -1.184 1.00 0.00 C ATOM 258 CG LYS A 18 15.090 -0.244 -0.936 1.00 0.00 C ATOM 259 CD LYS A 18 15.721 0.367 -2.196 1.00 0.00 C ATOM 260 CE LYS A 18 14.798 1.322 -2.963 1.00 0.00 C ATOM 261 NZ LYS A 18 14.323 2.431 -2.119 1.00 0.00 N ATOM 0 H LYS A 18 11.882 -2.397 -1.738 1.00 0.00 H new ATOM 0 HA LYS A 18 14.241 -1.782 -3.132 1.00 0.00 H new ATOM 0 HB2 LYS A 18 13.031 -0.300 -1.561 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.403 -1.381 -0.233 1.00 0.00 H new ATOM 0 HG2 LYS A 18 14.905 0.552 -0.215 1.00 0.00 H new ATOM 0 HG3 LYS A 18 15.807 -0.927 -0.480 1.00 0.00 H new ATOM 0 HD2 LYS A 18 16.625 0.905 -1.911 1.00 0.00 H new ATOM 0 HD3 LYS A 18 16.026 -0.439 -2.863 1.00 0.00 H new ATOM 0 HE2 LYS A 18 15.330 1.725 -3.825 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.942 0.767 -3.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.758 3.088 -2.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.736 2.054 -1.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 15.139 2.936 -1.718 1.00 0.00 H new ATOM 275 N LEU A 19 14.668 -3.931 -0.639 1.00 0.00 N ATOM 276 CA LEU A 19 15.588 -4.931 -0.106 1.00 0.00 C ATOM 277 C LEU A 19 15.706 -6.153 -1.023 1.00 0.00 C ATOM 278 O LEU A 19 16.768 -6.771 -1.067 1.00 0.00 O ATOM 279 CB LEU A 19 15.229 -5.283 1.347 1.00 0.00 C ATOM 280 CG LEU A 19 13.871 -5.981 1.549 1.00 0.00 C ATOM 281 CD1 LEU A 19 13.987 -7.511 1.495 1.00 0.00 C ATOM 282 CD2 LEU A 19 13.294 -5.593 2.916 1.00 0.00 C ATOM 0 H LEU A 19 13.796 -3.851 -0.116 1.00 0.00 H new ATOM 0 HA LEU A 19 16.588 -4.497 -0.082 1.00 0.00 H new ATOM 0 HB2 LEU A 19 16.011 -5.927 1.749 1.00 0.00 H new ATOM 0 HB3 LEU A 19 15.237 -4.366 1.936 1.00 0.00 H new ATOM 0 HG LEU A 19 13.220 -5.656 0.737 1.00 0.00 H new ATOM 0 HD11 LEU A 19 13.003 -7.956 1.643 1.00 0.00 H new ATOM 0 HD12 LEU A 19 14.379 -7.812 0.524 1.00 0.00 H new ATOM 0 HD13 LEU A 19 14.661 -7.853 2.280 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.333 -6.087 3.059 1.00 0.00 H new ATOM 0 HD22 LEU A 19 13.982 -5.903 3.703 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.157 -4.513 2.960 1.00 0.00 H new ATOM 294 N GLN A 20 14.640 -6.492 -1.764 1.00 0.00 N ATOM 295 CA GLN A 20 14.635 -7.608 -2.702 1.00 0.00 C ATOM 296 C GLN A 20 15.628 -7.359 -3.837 1.00 0.00 C ATOM 297 O GLN A 20 16.464 -8.218 -4.111 1.00 0.00 O ATOM 298 CB GLN A 20 13.204 -7.854 -3.208 1.00 0.00 C ATOM 299 CG GLN A 20 13.082 -8.975 -4.253 1.00 0.00 C ATOM 300 CD GLN A 20 13.528 -8.556 -5.655 1.00 0.00 C ATOM 301 OE1 GLN A 20 14.443 -9.151 -6.221 1.00 0.00 O ATOM 302 NE2 GLN A 20 12.882 -7.532 -6.221 1.00 0.00 N ATOM 0 H GLN A 20 13.753 -5.990 -1.723 1.00 0.00 H new ATOM 0 HA GLN A 20 14.963 -8.516 -2.196 1.00 0.00 H new ATOM 0 HB2 GLN A 20 12.568 -8.097 -2.357 1.00 0.00 H new ATOM 0 HB3 GLN A 20 12.820 -6.929 -3.639 1.00 0.00 H new ATOM 0 HG2 GLN A 20 13.679 -9.828 -3.930 1.00 0.00 H new ATOM 0 HG3 GLN A 20 12.046 -9.310 -4.295 1.00 0.00 H new ATOM 0 HE21 GLN A 20 12.128 -7.064 -5.718 1.00 0.00 H new ATOM 0 HE22 GLN A 20 13.143 -7.218 -7.156 1.00 0.00 H new ATOM 311 N THR A 21 15.534 -6.199 -4.501 1.00 0.00 N ATOM 312 CA THR A 21 16.401 -5.864 -5.623 1.00 0.00 C ATOM 313 C THR A 21 17.808 -5.475 -5.155 1.00 0.00 C ATOM 314 O THR A 21 18.774 -5.774 -5.854 1.00 0.00 O ATOM 315 CB THR A 21 15.755 -4.783 -6.506 1.00 0.00 C ATOM 316 OG1 THR A 21 16.421 -4.742 -7.751 1.00 0.00 O ATOM 317 CG2 THR A 21 15.785 -3.379 -5.893 1.00 0.00 C ATOM 0 H THR A 21 14.855 -5.473 -4.271 1.00 0.00 H new ATOM 0 HA THR A 21 16.520 -6.756 -6.238 1.00 0.00 H new ATOM 0 HB THR A 21 14.707 -5.062 -6.613 1.00 0.00 H new ATOM 0 HG1 THR A 21 16.012 -4.055 -8.318 1.00 0.00 H new ATOM 0 HG21 THR A 21 15.311 -2.674 -6.576 1.00 0.00 H new ATOM 0 HG22 THR A 21 15.247 -3.384 -4.945 1.00 0.00 H new ATOM 0 HG23 THR A 21 16.819 -3.079 -5.722 1.00 0.00 H new ATOM 325 N TYR A 22 17.907 -4.813 -3.989 1.00 0.00 N ATOM 326 CA TYR A 22 19.118 -4.241 -3.406 1.00 0.00 C ATOM 327 C TYR A 22 19.915 -3.412 -4.428 1.00 0.00 C ATOM 328 O TYR A 22 20.776 -3.959 -5.114 1.00 0.00 O ATOM 329 CB TYR A 22 19.962 -5.288 -2.651 1.00 0.00 C ATOM 330 CG TYR A 22 20.390 -6.534 -3.408 1.00 0.00 C ATOM 331 CD1 TYR A 22 19.577 -7.682 -3.379 1.00 0.00 C ATOM 332 CD2 TYR A 22 21.635 -6.582 -4.063 1.00 0.00 C ATOM 333 CE1 TYR A 22 19.963 -8.841 -4.072 1.00 0.00 C ATOM 334 CE2 TYR A 22 22.028 -7.744 -4.748 1.00 0.00 C ATOM 335 CZ TYR A 22 21.188 -8.871 -4.762 1.00 0.00 C ATOM 336 OH TYR A 22 21.560 -9.997 -5.438 1.00 0.00 O ATOM 0 H TYR A 22 17.090 -4.657 -3.398 1.00 0.00 H new ATOM 0 HA TYR A 22 18.803 -3.532 -2.641 1.00 0.00 H new ATOM 0 HB2 TYR A 22 20.862 -4.793 -2.286 1.00 0.00 H new ATOM 0 HB3 TYR A 22 19.396 -5.606 -1.776 1.00 0.00 H new ATOM 0 HD1 TYR A 22 18.652 -7.672 -2.821 1.00 0.00 H new ATOM 0 HD2 TYR A 22 22.290 -5.723 -4.039 1.00 0.00 H new ATOM 0 HE1 TYR A 22 19.320 -9.708 -4.075 1.00 0.00 H new ATOM 0 HE2 TYR A 22 22.976 -7.771 -5.264 1.00 0.00 H new ATOM 0 HH TYR A 22 22.432 -9.852 -5.861 1.00 0.00 H new ATOM 346 N PRO A 23 19.663 -2.095 -4.554 1.00 0.00 N ATOM 347 CA PRO A 23 20.398 -1.247 -5.484 1.00 0.00 C ATOM 348 C PRO A 23 21.871 -1.158 -5.073 1.00 0.00 C ATOM 349 O PRO A 23 22.746 -1.244 -5.932 1.00 0.00 O ATOM 350 CB PRO A 23 19.690 0.109 -5.467 1.00 0.00 C ATOM 351 CG PRO A 23 19.038 0.159 -4.088 1.00 0.00 C ATOM 352 CD PRO A 23 18.704 -1.304 -3.795 1.00 0.00 C ATOM 0 HA PRO A 23 20.404 -1.648 -6.498 1.00 0.00 H new ATOM 0 HB2 PRO A 23 20.393 0.930 -5.607 1.00 0.00 H new ATOM 0 HB3 PRO A 23 18.949 0.184 -6.263 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.714 0.574 -3.340 1.00 0.00 H new ATOM 0 HG3 PRO A 23 18.144 0.782 -4.090 1.00 0.00 H new ATOM 0 HD2 PRO A 23 18.781 -1.516 -2.729 1.00 0.00 H new ATOM 0 HD3 PRO A 23 17.682 -1.538 -4.093 1.00 0.00 H new ATOM 360 N ARG A 24 22.128 -1.048 -3.761 1.00 0.00 N ATOM 361 CA ARG A 24 23.437 -1.216 -3.146 1.00 0.00 C ATOM 362 C ARG A 24 24.440 -0.189 -3.678 1.00 0.00 C ATOM 363 O ARG A 24 25.243 -0.500 -4.556 1.00 0.00 O ATOM 364 CB ARG A 24 23.912 -2.669 -3.320 1.00 0.00 C ATOM 365 CG ARG A 24 25.133 -2.966 -2.441 1.00 0.00 C ATOM 366 CD ARG A 24 25.694 -4.368 -2.703 1.00 0.00 C ATOM 367 NE ARG A 24 24.706 -5.436 -2.491 1.00 0.00 N ATOM 368 CZ ARG A 24 24.263 -5.872 -1.300 1.00 0.00 C ATOM 369 NH1 ARG A 24 24.673 -5.307 -0.155 1.00 0.00 N ATOM 370 NH2 ARG A 24 23.396 -6.893 -1.252 1.00 0.00 N ATOM 0 H ARG A 24 21.398 -0.832 -3.082 1.00 0.00 H new ATOM 0 HA ARG A 24 23.358 -1.024 -2.076 1.00 0.00 H new ATOM 0 HB2 ARG A 24 23.102 -3.352 -3.063 1.00 0.00 H new ATOM 0 HB3 ARG A 24 24.162 -2.849 -4.366 1.00 0.00 H new ATOM 0 HG2 ARG A 24 25.907 -2.223 -2.631 1.00 0.00 H new ATOM 0 HG3 ARG A 24 24.856 -2.876 -1.391 1.00 0.00 H new ATOM 0 HD2 ARG A 24 26.061 -4.420 -3.728 1.00 0.00 H new ATOM 0 HD3 ARG A 24 26.549 -4.538 -2.049 1.00 0.00 H new ATOM 0 HE ARG A 24 24.323 -5.886 -3.322 1.00 0.00 H new ATOM 0 HH11 ARG A 24 25.334 -4.530 -0.178 1.00 0.00 H new ATOM 0 HH12 ARG A 24 24.324 -5.654 0.738 1.00 0.00 H new ATOM 0 HH21 ARG A 24 23.078 -7.333 -2.116 1.00 0.00 H new ATOM 0 HH22 ARG A 24 23.055 -7.230 -0.352 1.00 0.00 H new ATOM 384 N THR A 25 24.409 1.028 -3.119 1.00 0.00 N ATOM 385 CA THR A 25 25.338 2.101 -3.464 1.00 0.00 C ATOM 386 C THR A 25 26.581 1.999 -2.565 1.00 0.00 C ATOM 387 O THR A 25 27.010 2.983 -1.965 1.00 0.00 O ATOM 388 CB THR A 25 24.614 3.459 -3.366 1.00 0.00 C ATOM 389 OG1 THR A 25 23.349 3.378 -3.992 1.00 0.00 O ATOM 390 CG2 THR A 25 25.394 4.582 -4.061 1.00 0.00 C ATOM 0 H THR A 25 23.729 1.294 -2.407 1.00 0.00 H new ATOM 0 HA THR A 25 25.684 2.008 -4.494 1.00 0.00 H new ATOM 0 HB THR A 25 24.522 3.687 -2.304 1.00 0.00 H new ATOM 0 HG1 THR A 25 22.894 4.244 -3.924 1.00 0.00 H new ATOM 0 HG21 THR A 25 24.845 5.519 -3.966 1.00 0.00 H new ATOM 0 HG22 THR A 25 26.374 4.686 -3.595 1.00 0.00 H new ATOM 0 HG23 THR A 25 25.518 4.340 -5.117 1.00 0.00 H new ATOM 398 N ASP A 26 27.152 0.789 -2.480 1.00 0.00 N ATOM 399 CA ASP A 26 28.345 0.459 -1.712 1.00 0.00 C ATOM 400 C ASP A 26 28.727 -0.981 -2.063 1.00 0.00 C ATOM 401 O ASP A 26 28.567 -1.891 -1.251 1.00 0.00 O ATOM 402 CB ASP A 26 28.094 0.639 -0.202 1.00 0.00 C ATOM 403 CG ASP A 26 29.317 0.301 0.655 1.00 0.00 C ATOM 404 OD1 ASP A 26 30.448 0.484 0.153 1.00 0.00 O ATOM 405 OD2 ASP A 26 29.098 -0.131 1.807 1.00 0.00 O ATOM 0 H ASP A 26 26.771 -0.020 -2.971 1.00 0.00 H new ATOM 0 HA ASP A 26 29.167 1.130 -1.963 1.00 0.00 H new ATOM 0 HB2 ASP A 26 27.797 1.670 -0.010 1.00 0.00 H new ATOM 0 HB3 ASP A 26 27.260 0.005 0.100 1.00 0.00 H new ATOM 410 N VAL A 27 29.211 -1.186 -3.294 1.00 0.00 N ATOM 411 CA VAL A 27 29.552 -2.501 -3.814 1.00 0.00 C ATOM 412 C VAL A 27 30.993 -2.826 -3.414 1.00 0.00 C ATOM 413 O VAL A 27 31.927 -2.508 -4.148 1.00 0.00 O ATOM 414 CB VAL A 27 29.339 -2.543 -5.340 1.00 0.00 C ATOM 415 CG1 VAL A 27 29.567 -3.963 -5.877 1.00 0.00 C ATOM 416 CG2 VAL A 27 27.915 -2.105 -5.713 1.00 0.00 C ATOM 0 H VAL A 27 29.376 -0.430 -3.959 1.00 0.00 H new ATOM 0 HA VAL A 27 28.899 -3.263 -3.388 1.00 0.00 H new ATOM 0 HB VAL A 27 30.058 -1.856 -5.786 1.00 0.00 H new ATOM 0 HG11 VAL A 27 29.412 -3.973 -6.956 1.00 0.00 H new ATOM 0 HG12 VAL A 27 30.587 -4.277 -5.654 1.00 0.00 H new ATOM 0 HG13 VAL A 27 28.864 -4.648 -5.403 1.00 0.00 H new ATOM 0 HG21 VAL A 27 27.794 -2.145 -6.796 1.00 0.00 H new ATOM 0 HG22 VAL A 27 27.194 -2.773 -5.243 1.00 0.00 H new ATOM 0 HG23 VAL A 27 27.745 -1.086 -5.366 1.00 0.00 H new ATOM 426 N GLY A 28 31.169 -3.459 -2.246 1.00 0.00 N ATOM 427 CA GLY A 28 32.474 -3.871 -1.751 1.00 0.00 C ATOM 428 C GLY A 28 32.871 -5.195 -2.399 1.00 0.00 C ATOM 429 O GLY A 28 33.185 -5.227 -3.588 1.00 0.00 O ATOM 0 H GLY A 28 30.400 -3.697 -1.620 1.00 0.00 H new ATOM 0 HA2 GLY A 28 33.218 -3.107 -1.976 1.00 0.00 H new ATOM 0 HA3 GLY A 28 32.446 -3.979 -0.667 1.00 0.00 H new ATOM 433 N ALA A 29 32.828 -6.288 -1.625 1.00 0.00 N ATOM 434 CA ALA A 29 33.034 -7.642 -2.124 1.00 0.00 C ATOM 435 C ALA A 29 31.688 -8.190 -2.602 1.00 0.00 C ATOM 436 O ALA A 29 31.173 -9.161 -2.051 1.00 0.00 O ATOM 437 CB ALA A 29 33.650 -8.500 -1.013 1.00 0.00 C ATOM 0 H ALA A 29 32.646 -6.249 -0.622 1.00 0.00 H new ATOM 0 HA ALA A 29 33.725 -7.654 -2.967 1.00 0.00 H new ATOM 0 HB1 ALA A 29 33.806 -9.514 -1.381 1.00 0.00 H new ATOM 0 HB2 ALA A 29 34.606 -8.072 -0.711 1.00 0.00 H new ATOM 0 HB3 ALA A 29 32.976 -8.525 -0.156 1.00 0.00 H new ATOM 443 N GLY A 30 31.098 -7.517 -3.600 1.00 0.00 N ATOM 444 CA GLY A 30 29.691 -7.652 -3.930 1.00 0.00 C ATOM 445 C GLY A 30 28.892 -6.995 -2.809 1.00 0.00 C ATOM 446 O GLY A 30 28.696 -5.782 -2.820 1.00 0.00 O ATOM 0 H GLY A 30 31.597 -6.860 -4.200 1.00 0.00 H new ATOM 0 HA2 GLY A 30 29.474 -7.175 -4.886 1.00 0.00 H new ATOM 0 HA3 GLY A 30 29.420 -8.703 -4.029 1.00 0.00 H new ATOM 450 N THR A 31 28.500 -7.795 -1.810 1.00 0.00 N ATOM 451 CA THR A 31 28.000 -7.309 -0.534 1.00 0.00 C ATOM 452 C THR A 31 29.206 -6.807 0.276 1.00 0.00 C ATOM 453 O THR A 31 30.193 -7.534 0.389 1.00 0.00 O ATOM 454 CB THR A 31 27.265 -8.453 0.184 1.00 0.00 C ATOM 455 OG1 THR A 31 26.177 -8.884 -0.608 1.00 0.00 O ATOM 456 CG2 THR A 31 26.728 -8.035 1.556 1.00 0.00 C ATOM 0 H THR A 31 28.525 -8.813 -1.874 1.00 0.00 H new ATOM 0 HA THR A 31 27.292 -6.490 -0.661 1.00 0.00 H new ATOM 0 HB THR A 31 27.989 -9.255 0.332 1.00 0.00 H new ATOM 0 HG1 THR A 31 25.709 -9.614 -0.152 1.00 0.00 H new ATOM 0 HG21 THR A 31 26.218 -8.879 2.020 1.00 0.00 H new ATOM 0 HG22 THR A 31 27.556 -7.719 2.190 1.00 0.00 H new ATOM 0 HG23 THR A 31 26.027 -7.209 1.436 1.00 0.00 H new ATOM 464 N PRO A 32 29.167 -5.583 0.830 1.00 0.00 N ATOM 465 CA PRO A 32 30.289 -4.992 1.545 1.00 0.00 C ATOM 466 C PRO A 32 30.446 -5.616 2.935 1.00 0.00 C ATOM 467 O PRO A 32 29.500 -6.169 3.493 1.00 0.00 O ATOM 468 CB PRO A 32 29.963 -3.499 1.634 1.00 0.00 C ATOM 469 CG PRO A 32 28.437 -3.498 1.711 1.00 0.00 C ATOM 470 CD PRO A 32 28.055 -4.650 0.783 1.00 0.00 C ATOM 0 HA PRO A 32 31.236 -5.166 1.035 1.00 0.00 H new ATOM 0 HB2 PRO A 32 30.414 -3.037 2.512 1.00 0.00 H new ATOM 0 HB3 PRO A 32 30.326 -2.952 0.764 1.00 0.00 H new ATOM 0 HG2 PRO A 32 28.082 -3.663 2.728 1.00 0.00 H new ATOM 0 HG3 PRO A 32 28.015 -2.551 1.376 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.131 -5.126 1.111 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.886 -4.294 -0.233 1.00 0.00 H new HETATM 478 N NH2 A 41 31.655 -5.527 3.496 1.00 0.00 N TER 481 NH2 A 41 HETATM 482 C1 NAG A 33 -3.391 8.461 3.423 1.00 0.00 C HETATM 483 C2 NAG A 33 -2.799 9.862 3.429 1.00 0.00 C HETATM 484 C3 NAG A 33 -1.552 9.827 2.551 1.00 0.00 C HETATM 485 C4 NAG A 33 -0.544 8.820 3.095 1.00 0.00 C HETATM 486 C5 NAG A 33 -1.194 7.445 3.280 1.00 0.00 C HETATM 487 C6 NAG A 33 -0.286 6.478 4.045 1.00 0.00 C HETATM 488 C7 NAG A 33 -4.457 11.662 3.692 1.00 0.00 C HETATM 489 C8 NAG A 33 -5.386 12.636 2.975 1.00 0.00 C HETATM 490 N2 NAG A 33 -3.737 10.845 2.913 1.00 0.00 N HETATM 491 O3 NAG A 33 -0.962 11.108 2.478 1.00 0.00 O HETATM 492 O5 NAG A 33 -2.435 7.560 3.985 1.00 0.00 O HETATM 493 O6 NAG A 33 -0.994 5.317 4.418 1.00 0.00 O HETATM 494 O7 NAG A 33 -4.402 11.648 4.921 1.00 0.00 O HETATM 0 HO6 NAG A 33 -1.953 5.515 4.450 1.00 0.00 H new HETATM 0 HO3 NAG A 33 -0.003 11.017 2.300 1.00 0.00 H new HETATM 0 HN2 NAG A 33 -3.853 10.916 1.902 1.00 0.00 H new HETATM 0 H83 NAG A 33 -4.801 13.284 2.323 1.00 0.00 H new HETATM 0 H82 NAG A 33 -6.108 12.078 2.379 1.00 0.00 H new HETATM 0 H81 NAG A 33 -5.914 13.243 3.710 1.00 0.00 H new HETATM 0 H62 NAG A 33 0.568 6.205 3.424 1.00 0.00 H new HETATM 0 H61 NAG A 33 0.110 6.969 4.934 1.00 0.00 H new HETATM 0 H5 NAG A 33 -1.367 7.047 2.280 1.00 0.00 H new HETATM 0 H3 NAG A 33 -1.849 9.520 1.548 1.00 0.00 H new HETATM 0 H2 NAG A 33 -2.561 10.155 4.452 1.00 0.00 H new HETATM 508 C1 NAG A 34 1.860 8.738 2.677 1.00 0.00 C HETATM 509 C2 NAG A 34 2.885 8.637 1.545 1.00 0.00 C HETATM 510 C3 NAG A 34 4.303 8.708 2.112 1.00 0.00 C HETATM 511 C4 NAG A 34 4.445 9.977 2.949 1.00 0.00 C HETATM 512 C5 NAG A 34 3.337 10.064 4.007 1.00 0.00 C HETATM 513 C6 NAG A 34 3.414 11.361 4.816 1.00 0.00 C HETATM 514 C7 NAG A 34 2.795 6.177 1.159 1.00 0.00 C HETATM 515 C8 NAG A 34 2.616 5.098 0.095 1.00 0.00 C HETATM 516 N2 NAG A 34 2.689 7.443 0.733 1.00 0.00 N HETATM 517 O1 NAG A 34 0.563 8.729 2.171 1.00 0.00 O HETATM 518 O3 NAG A 34 5.253 8.707 1.068 1.00 0.00 O HETATM 519 O5 NAG A 34 2.052 9.973 3.377 1.00 0.00 O HETATM 520 O6 NAG A 34 2.361 11.419 5.753 1.00 0.00 O HETATM 521 O7 NAG A 34 3.031 5.865 2.325 1.00 0.00 O HETATM 0 HO6 NAG A 34 1.597 10.904 5.419 1.00 0.00 H new HETATM 0 HO3 NAG A 34 5.911 9.416 1.224 1.00 0.00 H new HETATM 0 HN2 NAG A 34 2.449 7.584 -0.248 1.00 0.00 H new HETATM 0 H83 NAG A 34 1.625 5.186 -0.349 1.00 0.00 H new HETATM 0 H82 NAG A 34 3.373 5.222 -0.679 1.00 0.00 H new HETATM 0 H81 NAG A 34 2.722 4.114 0.553 1.00 0.00 H new HETATM 0 H62 NAG A 34 4.372 11.419 5.332 1.00 0.00 H new HETATM 0 H61 NAG A 34 3.361 12.219 4.146 1.00 0.00 H new HETATM 0 H5 NAG A 34 3.479 9.230 4.695 1.00 0.00 H new HETATM 0 H3 NAG A 34 4.483 7.834 2.739 1.00 0.00 H new HETATM 0 H2 NAG A 34 2.737 9.487 0.879 1.00 0.00 H new HETATM 0 H1 NAG A 34 1.998 7.885 3.341 1.00 0.00 H new HETATM 535 C1 MAN A 35 6.553 11.097 3.345 1.00 0.00 C HETATM 536 C2 MAN A 35 7.771 11.085 4.266 1.00 0.00 C HETATM 537 C3 MAN A 35 8.634 12.301 3.949 1.00 0.00 C HETATM 538 C4 MAN A 35 8.989 12.318 2.467 1.00 0.00 C HETATM 539 C5 MAN A 35 7.736 12.196 1.587 1.00 0.00 C HETATM 540 C6 MAN A 35 8.127 12.095 0.112 1.00 0.00 C HETATM 541 O1 MAN A 35 5.739 9.995 3.586 1.00 0.00 O HETATM 542 O2 MAN A 35 8.508 9.892 4.090 1.00 0.00 O HETATM 543 O4 MAN A 35 9.698 13.499 2.159 1.00 0.00 O HETATM 544 O5 MAN A 35 6.978 11.044 1.976 1.00 0.00 O HETATM 0 HO4 MAN A 35 9.507 13.764 1.235 1.00 0.00 H new HETATM 0 HO2 MAN A 35 9.433 10.033 4.382 1.00 0.00 H new HETATM 0 H5 MAN A 35 7.124 13.088 1.722 1.00 0.00 H new HETATM 0 H4 MAN A 35 9.621 11.455 2.257 1.00 0.00 H new HETATM 0 H2 MAN A 35 7.449 11.128 5.306 1.00 0.00 H new HETATM 0 H1 MAN A 35 5.996 12.013 3.540 1.00 0.00 H new HETATM 554 C1 MAN A 36 9.186 13.337 -1.566 1.00 0.00 C HETATM 555 C2 MAN A 36 10.666 13.659 -1.365 1.00 0.00 C HETATM 556 C3 MAN A 36 10.794 15.082 -0.831 1.00 0.00 C HETATM 557 C4 MAN A 36 10.149 16.055 -1.810 1.00 0.00 C HETATM 558 C5 MAN A 36 8.677 15.660 -2.016 1.00 0.00 C HETATM 559 C6 MAN A 36 7.878 16.568 -2.970 1.00 0.00 C HETATM 560 O1 MAN A 36 8.534 13.390 -0.334 1.00 0.00 O HETATM 561 O2 MAN A 36 11.378 13.520 -2.576 1.00 0.00 O HETATM 562 O4 MAN A 36 10.239 17.369 -1.302 1.00 0.00 O HETATM 563 O5 MAN A 36 8.573 14.291 -2.449 1.00 0.00 O HETATM 0 HO4 MAN A 36 11.035 17.447 -0.735 1.00 0.00 H new HETATM 0 HO2 MAN A 36 10.887 13.966 -3.297 1.00 0.00 H new HETATM 0 H5 MAN A 36 8.220 15.791 -1.035 1.00 0.00 H new HETATM 0 H4 MAN A 36 10.667 16.016 -2.768 1.00 0.00 H new HETATM 0 H2 MAN A 36 11.093 12.959 -0.647 1.00 0.00 H new HETATM 0 H1 MAN A 36 9.105 12.342 -2.003 1.00 0.00 H new HETATM 573 C1 MAN A 37 9.958 13.282 5.740 1.00 0.00 C HETATM 574 C2 MAN A 37 10.086 14.683 5.129 1.00 0.00 C HETATM 575 C3 MAN A 37 11.459 14.863 4.483 1.00 0.00 C HETATM 576 C4 MAN A 37 12.579 14.524 5.458 1.00 0.00 C HETATM 577 C5 MAN A 37 12.360 13.115 6.020 1.00 0.00 C HETATM 578 C6 MAN A 37 13.421 12.718 7.049 1.00 0.00 C HETATM 579 O1 MAN A 37 9.841 12.284 4.744 1.00 0.00 O HETATM 580 O3 MAN A 37 11.608 16.180 3.998 1.00 0.00 O HETATM 581 O4 MAN A 37 13.824 14.603 4.796 1.00 0.00 O HETATM 582 O5 MAN A 37 11.060 13.027 6.621 1.00 0.00 O HETATM 583 O6 MAN A 37 13.409 13.603 8.147 1.00 0.00 O HETATM 0 HO6 MAN A 37 14.093 13.331 8.794 1.00 0.00 H new HETATM 0 HO4 MAN A 37 14.540 14.706 5.457 1.00 0.00 H new HETATM 0 HO3 MAN A 37 12.413 16.234 3.441 1.00 0.00 H new HETATM 0 H62 MAN A 37 13.237 11.701 7.394 1.00 0.00 H new HETATM 0 H61 MAN A 37 14.406 12.723 6.583 1.00 0.00 H new HETATM 0 H5 MAN A 37 12.441 12.423 5.182 1.00 0.00 H new HETATM 0 H4 MAN A 37 12.575 15.236 6.283 1.00 0.00 H new HETATM 0 H3 MAN A 37 11.526 14.171 3.643 1.00 0.00 H new HETATM 0 H1 MAN A 37 9.038 13.246 6.323 1.00 0.00 H new HETATM 594 C1 MAN A 38 9.200 16.295 -4.907 1.00 0.00 C HETATM 595 C2 MAN A 38 9.095 16.867 -6.320 1.00 0.00 C HETATM 596 C3 MAN A 38 8.358 15.891 -7.233 1.00 0.00 C HETATM 597 C4 MAN A 38 9.019 14.515 -7.185 1.00 0.00 C HETATM 598 C5 MAN A 38 9.142 14.027 -5.733 1.00 0.00 C HETATM 599 C6 MAN A 38 9.876 12.688 -5.610 1.00 0.00 C HETATM 600 O1 MAN A 38 7.931 16.147 -4.340 1.00 0.00 O HETATM 601 O2 MAN A 38 10.388 17.129 -6.825 1.00 0.00 O HETATM 602 O3 MAN A 38 8.338 16.379 -8.558 1.00 0.00 O HETATM 603 O4 MAN A 38 8.262 13.606 -7.957 1.00 0.00 O HETATM 604 O5 MAN A 38 9.838 15.009 -4.945 1.00 0.00 O HETATM 605 O6 MAN A 38 9.128 11.639 -6.185 1.00 0.00 O HETATM 0 HO6 MAN A 38 9.621 10.797 -6.094 1.00 0.00 H new HETATM 0 HO4 MAN A 38 8.371 12.701 -7.597 1.00 0.00 H new HETATM 0 HO3 MAN A 38 8.249 15.628 -9.182 1.00 0.00 H new HETATM 0 HO2 MAN A 38 10.409 16.938 -7.786 1.00 0.00 H new HETATM 0 H62 MAN A 38 10.847 12.757 -6.101 1.00 0.00 H new HETATM 0 H61 MAN A 38 10.065 12.469 -4.559 1.00 0.00 H new HETATM 0 H5 MAN A 38 8.125 13.882 -5.368 1.00 0.00 H new HETATM 0 H4 MAN A 38 10.025 14.583 -7.600 1.00 0.00 H new HETATM 0 H3 MAN A 38 7.331 15.795 -6.881 1.00 0.00 H new HETATM 0 H2 MAN A 38 8.531 17.799 -6.285 1.00 0.00 H new HETATM 0 H1 MAN A 38 9.788 16.987 -4.305 1.00 0.00 H new HETATM 617 C1 MAN A 39 12.524 15.575 0.761 1.00 0.00 C HETATM 618 C2 MAN A 39 13.889 16.246 0.898 1.00 0.00 C HETATM 619 C3 MAN A 39 14.994 15.315 0.402 1.00 0.00 C HETATM 620 C4 MAN A 39 14.922 13.971 1.125 1.00 0.00 C HETATM 621 C5 MAN A 39 13.518 13.374 0.994 1.00 0.00 C HETATM 622 C6 MAN A 39 13.369 12.074 1.785 1.00 0.00 C HETATM 623 O1 MAN A 39 12.175 15.425 -0.601 1.00 0.00 O HETATM 624 O2 MAN A 39 14.113 16.593 2.249 1.00 0.00 O HETATM 625 O3 MAN A 39 16.259 15.910 0.601 1.00 0.00 O HETATM 626 O4 MAN A 39 15.882 13.088 0.587 1.00 0.00 O HETATM 627 O5 MAN A 39 12.540 14.319 1.452 1.00 0.00 O HETATM 628 O6 MAN A 39 12.073 11.546 1.616 1.00 0.00 O HETATM 0 HO6 MAN A 39 11.424 12.279 1.577 1.00 0.00 H new HETATM 0 HO4 MAN A 39 16.062 12.370 1.229 1.00 0.00 H new HETATM 0 HO3 MAN A 39 16.960 15.304 0.281 1.00 0.00 H new HETATM 0 HO2 MAN A 39 15.076 16.683 2.408 1.00 0.00 H new HETATM 0 H62 MAN A 39 14.111 11.349 1.450 1.00 0.00 H new HETATM 0 H61 MAN A 39 13.559 12.259 2.842 1.00 0.00 H new HETATM 0 H5 MAN A 39 13.360 13.147 -0.060 1.00 0.00 H new HETATM 0 H4 MAN A 39 15.135 14.124 2.183 1.00 0.00 H new HETATM 0 H3 MAN A 39 14.851 15.143 -0.665 1.00 0.00 H new HETATM 0 H2 MAN A 39 13.902 17.149 0.288 1.00 0.00 H new HETATM 0 H1 MAN A 39 11.760 16.205 1.216 1.00 0.00 H new HETATM 640 C1 MAN A 40 8.987 16.734 5.810 1.00 0.00 C HETATM 641 C2 MAN A 40 8.849 17.704 6.982 1.00 0.00 C HETATM 642 C3 MAN A 40 8.113 17.027 8.139 1.00 0.00 C HETATM 643 C4 MAN A 40 6.769 16.460 7.672 1.00 0.00 C HETATM 644 C5 MAN A 40 6.968 15.551 6.451 1.00 0.00 C HETATM 645 C6 MAN A 40 5.659 15.025 5.855 1.00 0.00 C HETATM 646 O1 MAN A 40 9.860 15.674 6.154 1.00 0.00 O HETATM 647 O2 MAN A 40 8.151 18.859 6.567 1.00 0.00 O HETATM 648 O3 MAN A 40 7.914 17.944 9.193 1.00 0.00 O HETATM 649 O4 MAN A 40 6.165 15.747 8.729 1.00 0.00 O HETATM 650 O5 MAN A 40 7.684 16.264 5.434 1.00 0.00 O HETATM 651 O6 MAN A 40 5.050 14.086 6.715 1.00 0.00 O HETATM 0 HO6 MAN A 40 4.215 13.767 6.312 1.00 0.00 H new HETATM 0 HO4 MAN A 40 5.620 15.019 8.363 1.00 0.00 H new HETATM 0 HO3 MAN A 40 7.102 17.704 9.687 1.00 0.00 H new HETATM 0 HO2 MAN A 40 7.594 19.187 7.304 1.00 0.00 H new HETATM 0 H62 MAN A 40 4.977 15.856 5.678 1.00 0.00 H new HETATM 0 H61 MAN A 40 5.856 14.563 4.888 1.00 0.00 H new HETATM 0 H5 MAN A 40 7.530 14.686 6.803 1.00 0.00 H new HETATM 0 H4 MAN A 40 6.115 17.282 7.380 1.00 0.00 H new HETATM 0 H3 MAN A 40 8.727 16.201 8.499 1.00 0.00 H new HETATM 0 H2 MAN A 40 9.842 17.995 7.324 1.00 0.00 H new HETATM 0 H1 MAN A 40 9.425 17.241 4.950 1.00 0.00 H new