USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, 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 1 CYS N :NH3+ -165:sc= 0.497 (180deg=-0.0288) USER MOD Set 1.2: A 33 NAG O6 : rot -149:sc= 0.056 USER MOD Set 1.3: A 34 NAG O6 : rot -160:sc= 0 USER MOD Set 1.4: A 39 MAN O2 : rot 150:sc= 0.0371 USER MOD Set 1.5: A 39 MAN O6 : rot -77:sc= 0.628 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -160:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -157:sc= -0.432 (180deg=-0.9) 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 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -142:sc= -0.109 (180deg=-0.961) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) 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 -150:sc= 0 USER MOD Single : A 34 NAG O3 : rot 180:sc= 0 USER MOD Single : A 35 MAN O2 : rot 145:sc= 0.0407 USER MOD Single : A 35 MAN O4 : rot 160:sc= 0 USER MOD Single : A 36 MAN O2 : rot 31:sc=-0.000603 USER MOD Single : A 36 MAN O4 : rot 27:sc= 0.00249 USER MOD Single : A 37 MAN O3 : rot 151:sc=-0.00704 USER MOD Single : A 37 MAN O4 : rot -148:sc= 0.666 USER MOD Single : A 37 MAN O6 : rot 180:sc= 0.566 USER MOD Single : A 38 MAN O2 : rot 148:sc= 0.0297 USER MOD Single : A 38 MAN O3 : rot 149:sc= 0.0235 USER MOD Single : A 38 MAN O4 : rot 160:sc= 0 USER MOD Single : A 38 MAN O6 : rot 180:sc= 0 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 157:sc= 0.0238 USER MOD Single : A 40 MAN O3 : rot 153:sc= 0.0337 USER MOD Single : A 40 MAN O4 : rot 160:sc= 0 USER MOD Single : A 40 MAN O6 : rot 26:sc= 0.0006 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.032 8.676 0.577 1.00 0.00 N ATOM 2 CA CYS A 1 -3.731 7.720 1.453 1.00 0.00 C ATOM 3 C CYS A 1 -5.227 8.009 1.514 1.00 0.00 C ATOM 4 O CYS A 1 -5.701 8.667 2.439 1.00 0.00 O ATOM 5 CB CYS A 1 -3.110 7.700 2.851 1.00 0.00 C ATOM 6 SG CYS A 1 -1.458 6.963 2.959 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.084 8.313 0.353 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.572 8.799 -0.303 1.00 0.00 H new ATOM 0 H3 CYS A 1 -2.946 9.592 1.062 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.610 6.727 1.021 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.057 8.724 3.221 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.777 7.154 3.518 1.00 0.00 H new ATOM 13 N SER A 2 -5.972 7.470 0.540 1.00 0.00 N ATOM 14 CA SER A 2 -7.429 7.503 0.512 1.00 0.00 C ATOM 15 C SER A 2 -7.982 6.279 1.253 1.00 0.00 C ATOM 16 O SER A 2 -8.869 5.594 0.746 1.00 0.00 O ATOM 17 CB SER A 2 -7.893 7.543 -0.950 1.00 0.00 C ATOM 18 OG SER A 2 -7.342 8.665 -1.607 1.00 0.00 O ATOM 0 H SER A 2 -5.565 6.991 -0.263 1.00 0.00 H new ATOM 0 HA SER A 2 -7.806 8.393 1.017 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.590 6.629 -1.460 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.981 7.586 -0.993 1.00 0.00 H new ATOM 0 HG SER A 2 -7.644 8.679 -2.539 1.00 0.00 H new ATOM 24 N ASN A 3 -7.426 5.989 2.439 1.00 0.00 N ATOM 25 CA ASN A 3 -7.684 4.772 3.200 1.00 0.00 C ATOM 26 C ASN A 3 -6.906 4.764 4.517 1.00 0.00 C ATOM 27 O ASN A 3 -7.473 4.403 5.547 1.00 0.00 O ATOM 28 CB ASN A 3 -7.357 3.511 2.379 1.00 0.00 C ATOM 29 CG ASN A 3 -6.102 3.641 1.514 1.00 0.00 C ATOM 30 OD1 ASN A 3 -4.984 3.588 2.020 1.00 0.00 O ATOM 31 ND2 ASN A 3 -6.320 3.781 0.201 1.00 0.00 N ATOM 0 H ASN A 3 -6.768 6.616 2.902 1.00 0.00 H new ATOM 0 HA ASN A 3 -8.749 4.760 3.430 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -7.231 2.669 3.060 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -8.206 3.278 1.737 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -7.275 3.818 -0.156 1.00 0.00 H new ATOM 37 N LEU A 4 -5.611 5.114 4.476 1.00 0.00 N ATOM 38 CA LEU A 4 -4.673 4.971 5.587 1.00 0.00 C ATOM 39 C LEU A 4 -4.596 3.504 6.023 1.00 0.00 C ATOM 40 O LEU A 4 -4.688 3.197 7.210 1.00 0.00 O ATOM 41 CB LEU A 4 -5.023 5.923 6.750 1.00 0.00 C ATOM 42 CG LEU A 4 -4.939 7.411 6.368 1.00 0.00 C ATOM 43 CD1 LEU A 4 -5.749 8.247 7.364 1.00 0.00 C ATOM 44 CD2 LEU A 4 -3.485 7.902 6.379 1.00 0.00 C ATOM 0 H LEU A 4 -5.181 5.515 3.643 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.679 5.265 5.250 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.031 5.702 7.100 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.347 5.731 7.583 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.343 7.524 5.362 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.687 9.300 7.090 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.791 7.928 7.344 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.346 8.109 8.367 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.455 8.957 6.105 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.065 7.774 7.377 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.901 7.325 5.663 1.00 0.00 H new ATOM 56 N SER A 5 -4.434 2.599 5.047 1.00 0.00 N ATOM 57 CA SER A 5 -4.380 1.162 5.273 1.00 0.00 C ATOM 58 C SER A 5 -3.765 0.481 4.051 1.00 0.00 C ATOM 59 O SER A 5 -2.698 -0.119 4.151 1.00 0.00 O ATOM 60 CB SER A 5 -5.785 0.620 5.573 1.00 0.00 C ATOM 61 OG SER A 5 -5.734 -0.778 5.759 1.00 0.00 O ATOM 0 H SER A 5 -4.336 2.857 4.065 1.00 0.00 H new ATOM 0 HA SER A 5 -3.754 0.947 6.139 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.186 1.099 6.466 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.460 0.861 4.752 1.00 0.00 H new ATOM 0 HG SER A 5 -6.634 -1.115 5.952 1.00 0.00 H new ATOM 67 N THR A 6 -4.436 0.583 2.898 1.00 0.00 N ATOM 68 CA THR A 6 -3.951 0.044 1.635 1.00 0.00 C ATOM 69 C THR A 6 -2.662 0.755 1.211 1.00 0.00 C ATOM 70 O THR A 6 -1.750 0.109 0.699 1.00 0.00 O ATOM 71 CB THR A 6 -5.061 0.147 0.579 1.00 0.00 C ATOM 72 OG1 THR A 6 -6.158 -0.643 0.989 1.00 0.00 O ATOM 73 CG2 THR A 6 -4.597 -0.317 -0.806 1.00 0.00 C ATOM 0 H THR A 6 -5.340 1.048 2.821 1.00 0.00 H new ATOM 0 HA THR A 6 -3.700 -1.011 1.749 1.00 0.00 H new ATOM 0 HB THR A 6 -5.342 1.197 0.495 1.00 0.00 H new ATOM 0 HG1 THR A 6 -6.723 -0.845 0.214 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.419 -0.224 -1.515 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.762 0.301 -1.136 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.279 -1.358 -0.753 1.00 0.00 H new ATOM 81 N CYS A 7 -2.572 2.070 1.454 1.00 0.00 N ATOM 82 CA CYS A 7 -1.371 2.852 1.200 1.00 0.00 C ATOM 83 C CYS A 7 -0.216 2.403 2.099 1.00 0.00 C ATOM 84 O CYS A 7 0.924 2.365 1.644 1.00 0.00 O ATOM 85 CB CYS A 7 -1.657 4.350 1.369 1.00 0.00 C ATOM 86 SG CYS A 7 -1.814 4.954 3.072 1.00 0.00 S ATOM 0 H CYS A 7 -3.342 2.619 1.836 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.067 2.679 0.168 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.858 4.908 0.881 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.579 4.584 0.837 1.00 0.00 H new ATOM 91 N VAL A 8 -0.507 2.068 3.364 1.00 0.00 N ATOM 92 CA VAL A 8 0.489 1.652 4.343 1.00 0.00 C ATOM 93 C VAL A 8 1.087 0.308 3.925 1.00 0.00 C ATOM 94 O VAL A 8 2.305 0.186 3.807 1.00 0.00 O ATOM 95 CB VAL A 8 -0.136 1.601 5.751 1.00 0.00 C ATOM 96 CG1 VAL A 8 0.906 1.187 6.797 1.00 0.00 C ATOM 97 CG2 VAL A 8 -0.719 2.964 6.149 1.00 0.00 C ATOM 0 H VAL A 8 -1.457 2.081 3.734 1.00 0.00 H new ATOM 0 HA VAL A 8 1.300 2.380 4.380 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.937 0.862 5.719 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.441 1.158 7.782 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.296 0.199 6.551 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.723 1.909 6.802 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.153 2.897 7.147 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.073 3.713 6.147 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.492 3.251 5.436 1.00 0.00 H new ATOM 107 N LEU A 9 0.221 -0.684 3.682 1.00 0.00 N ATOM 108 CA LEU A 9 0.594 -2.022 3.241 1.00 0.00 C ATOM 109 C LEU A 9 1.375 -1.969 1.925 1.00 0.00 C ATOM 110 O LEU A 9 2.410 -2.620 1.801 1.00 0.00 O ATOM 111 CB LEU A 9 -0.669 -2.882 3.086 1.00 0.00 C ATOM 112 CG LEU A 9 -1.376 -3.177 4.421 1.00 0.00 C ATOM 113 CD1 LEU A 9 -2.785 -3.711 4.142 1.00 0.00 C ATOM 114 CD2 LEU A 9 -0.604 -4.206 5.258 1.00 0.00 C ATOM 0 H LEU A 9 -0.786 -0.568 3.792 1.00 0.00 H new ATOM 0 HA LEU A 9 1.243 -2.471 3.993 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.366 -2.374 2.419 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.401 -3.825 2.609 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.424 -2.247 4.988 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.288 -3.921 5.086 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.353 -2.965 3.586 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.717 -4.627 3.555 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.135 -4.387 6.192 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.521 -5.139 4.701 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.393 -3.823 5.476 1.00 0.00 H new ATOM 126 N GLY A 10 0.887 -1.189 0.953 1.00 0.00 N ATOM 127 CA GLY A 10 1.530 -1.013 -0.340 1.00 0.00 C ATOM 128 C GLY A 10 2.928 -0.410 -0.201 1.00 0.00 C ATOM 129 O GLY A 10 3.871 -0.892 -0.826 1.00 0.00 O ATOM 0 H GLY A 10 0.022 -0.658 1.051 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.598 -1.976 -0.846 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.916 -0.366 -0.966 1.00 0.00 H new ATOM 133 N LYS A 11 3.053 0.642 0.617 1.00 0.00 N ATOM 134 CA LYS A 11 4.290 1.378 0.829 1.00 0.00 C ATOM 135 C LYS A 11 5.370 0.490 1.449 1.00 0.00 C ATOM 136 O LYS A 11 6.473 0.422 0.911 1.00 0.00 O ATOM 137 CB LYS A 11 3.994 2.616 1.685 1.00 0.00 C ATOM 138 CG LYS A 11 5.250 3.429 2.014 1.00 0.00 C ATOM 139 CD LYS A 11 4.921 4.829 2.553 1.00 0.00 C ATOM 140 CE LYS A 11 4.035 4.828 3.808 1.00 0.00 C ATOM 141 NZ LYS A 11 2.597 4.772 3.485 1.00 0.00 N ATOM 0 H LYS A 11 2.272 1.009 1.161 1.00 0.00 H new ATOM 0 HA LYS A 11 4.686 1.706 -0.132 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.283 3.253 1.159 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.516 2.303 2.614 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.845 2.890 2.751 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.863 3.523 1.118 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.853 5.347 2.780 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.422 5.400 1.770 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.297 3.974 4.433 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.238 5.725 4.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.047 5.155 4.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.411 5.336 2.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.318 3.785 3.315 1.00 0.00 H new ATOM 155 N LEU A 12 5.066 -0.186 2.566 1.00 0.00 N ATOM 156 CA LEU A 12 6.037 -1.039 3.243 1.00 0.00 C ATOM 157 C LEU A 12 6.399 -2.265 2.400 1.00 0.00 C ATOM 158 O LEU A 12 7.553 -2.686 2.413 1.00 0.00 O ATOM 159 CB LEU A 12 5.590 -1.378 4.676 1.00 0.00 C ATOM 160 CG LEU A 12 4.354 -2.286 4.801 1.00 0.00 C ATOM 161 CD1 LEU A 12 4.720 -3.776 4.848 1.00 0.00 C ATOM 162 CD2 LEU A 12 3.604 -1.947 6.095 1.00 0.00 C ATOM 0 H LEU A 12 4.151 -0.154 3.016 1.00 0.00 H new ATOM 0 HA LEU A 12 6.965 -0.477 3.350 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.422 -1.858 5.191 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.385 -0.445 5.202 1.00 0.00 H new ATOM 0 HG LEU A 12 3.739 -2.109 3.919 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.811 -4.371 4.936 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.246 -4.050 3.934 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.363 -3.966 5.707 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.728 -2.589 6.186 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.262 -2.107 6.949 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.289 -0.904 6.070 1.00 0.00 H new ATOM 174 N SER A 13 5.439 -2.820 1.646 1.00 0.00 N ATOM 175 CA SER A 13 5.687 -3.943 0.750 1.00 0.00 C ATOM 176 C SER A 13 6.674 -3.543 -0.349 1.00 0.00 C ATOM 177 O SER A 13 7.632 -4.268 -0.607 1.00 0.00 O ATOM 178 CB SER A 13 4.365 -4.442 0.157 1.00 0.00 C ATOM 179 OG SER A 13 4.600 -5.533 -0.707 1.00 0.00 O ATOM 0 H SER A 13 4.471 -2.498 1.645 1.00 0.00 H new ATOM 0 HA SER A 13 6.135 -4.759 1.317 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.689 -4.742 0.958 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.875 -3.635 -0.389 1.00 0.00 H new ATOM 0 HG SER A 13 3.749 -5.845 -1.079 1.00 0.00 H new ATOM 185 N GLN A 14 6.443 -2.382 -0.976 1.00 0.00 N ATOM 186 CA GLN A 14 7.306 -1.827 -2.009 1.00 0.00 C ATOM 187 C GLN A 14 8.711 -1.565 -1.459 1.00 0.00 C ATOM 188 O GLN A 14 9.694 -1.929 -2.099 1.00 0.00 O ATOM 189 CB GLN A 14 6.666 -0.550 -2.568 1.00 0.00 C ATOM 190 CG GLN A 14 7.470 0.025 -3.740 1.00 0.00 C ATOM 191 CD GLN A 14 6.818 1.288 -4.296 1.00 0.00 C ATOM 192 OE1 GLN A 14 7.330 2.389 -4.104 1.00 0.00 O ATOM 193 NE2 GLN A 14 5.687 1.131 -4.989 1.00 0.00 N ATOM 0 H GLN A 14 5.634 -1.796 -0.770 1.00 0.00 H new ATOM 0 HA GLN A 14 7.413 -2.545 -2.822 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.650 -0.767 -2.896 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.593 0.196 -1.777 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.484 0.252 -3.411 1.00 0.00 H new ATOM 0 HG3 GLN A 14 7.551 -0.722 -4.529 1.00 0.00 H new ATOM 0 HE21 GLN A 14 5.297 0.198 -5.124 1.00 0.00 H new ATOM 0 HE22 GLN A 14 5.213 1.944 -5.383 1.00 0.00 H new ATOM 202 N GLU A 15 8.802 -0.946 -0.275 1.00 0.00 N ATOM 203 CA GLU A 15 10.058 -0.630 0.392 1.00 0.00 C ATOM 204 C GLU A 15 10.892 -1.894 0.616 1.00 0.00 C ATOM 205 O GLU A 15 12.062 -1.932 0.242 1.00 0.00 O ATOM 206 CB GLU A 15 9.752 0.096 1.709 1.00 0.00 C ATOM 207 CG GLU A 15 11.025 0.523 2.445 1.00 0.00 C ATOM 208 CD GLU A 15 10.681 1.319 3.701 1.00 0.00 C ATOM 209 OE1 GLU A 15 10.387 0.665 4.725 1.00 0.00 O ATOM 210 OE2 GLU A 15 10.712 2.565 3.614 1.00 0.00 O ATOM 0 H GLU A 15 7.982 -0.647 0.253 1.00 0.00 H new ATOM 0 HA GLU A 15 10.655 0.028 -0.240 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.141 0.975 1.504 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.164 -0.557 2.354 1.00 0.00 H new ATOM 0 HG2 GLU A 15 11.608 -0.358 2.715 1.00 0.00 H new ATOM 0 HG3 GLU A 15 11.647 1.127 1.785 1.00 0.00 H new ATOM 217 N LEU A 16 10.281 -2.930 1.206 1.00 0.00 N ATOM 218 CA LEU A 16 10.916 -4.219 1.443 1.00 0.00 C ATOM 219 C LEU A 16 11.353 -4.873 0.129 1.00 0.00 C ATOM 220 O LEU A 16 12.440 -5.442 0.069 1.00 0.00 O ATOM 221 CB LEU A 16 9.963 -5.139 2.220 1.00 0.00 C ATOM 222 CG LEU A 16 9.744 -4.695 3.677 1.00 0.00 C ATOM 223 CD1 LEU A 16 8.527 -5.428 4.252 1.00 0.00 C ATOM 224 CD2 LEU A 16 10.967 -4.992 4.555 1.00 0.00 C ATOM 0 H LEU A 16 9.316 -2.888 1.535 1.00 0.00 H new ATOM 0 HA LEU A 16 11.812 -4.055 2.041 1.00 0.00 H new ATOM 0 HB2 LEU A 16 9.001 -5.170 1.708 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.361 -6.154 2.212 1.00 0.00 H new ATOM 0 HG LEU A 16 9.581 -3.617 3.676 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.369 -5.116 5.284 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.644 -5.187 3.660 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.702 -6.503 4.221 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.771 -4.663 5.576 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.166 -6.064 4.551 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.834 -4.460 4.163 1.00 0.00 H new ATOM 236 N HIS A 17 10.524 -4.788 -0.920 1.00 0.00 N ATOM 237 CA HIS A 17 10.828 -5.350 -2.230 1.00 0.00 C ATOM 238 C HIS A 17 12.000 -4.631 -2.911 1.00 0.00 C ATOM 239 O HIS A 17 12.739 -5.258 -3.669 1.00 0.00 O ATOM 240 CB HIS A 17 9.574 -5.320 -3.109 1.00 0.00 C ATOM 241 CG HIS A 17 9.799 -5.944 -4.461 1.00 0.00 C ATOM 242 ND1 HIS A 17 10.003 -5.189 -5.606 1.00 0.00 N ATOM 243 CD2 HIS A 17 9.916 -7.253 -4.863 1.00 0.00 C ATOM 244 CE1 HIS A 17 10.222 -6.049 -6.615 1.00 0.00 C ATOM 245 NE2 HIS A 17 10.182 -7.325 -6.227 1.00 0.00 N ATOM 0 H HIS A 17 9.618 -4.322 -0.876 1.00 0.00 H new ATOM 0 HA HIS A 17 11.140 -6.385 -2.089 1.00 0.00 H new ATOM 0 HB2 HIS A 17 8.766 -5.846 -2.600 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.251 -4.287 -3.239 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.815 -8.108 -4.210 1.00 0.00 H new ATOM 0 HE1 HIS A 17 10.410 -5.740 -7.633 1.00 0.00 H new ATOM 0 HE2 HIS A 17 10.315 -8.160 -6.798 1.00 0.00 H new ATOM 253 N LYS A 18 12.175 -3.327 -2.653 1.00 0.00 N ATOM 254 CA LYS A 18 13.274 -2.544 -3.201 1.00 0.00 C ATOM 255 C LYS A 18 14.594 -2.949 -2.543 1.00 0.00 C ATOM 256 O LYS A 18 15.505 -3.396 -3.238 1.00 0.00 O ATOM 257 CB LYS A 18 13.000 -1.044 -3.027 1.00 0.00 C ATOM 258 CG LYS A 18 11.966 -0.543 -4.042 1.00 0.00 C ATOM 259 CD LYS A 18 11.367 0.823 -3.676 1.00 0.00 C ATOM 260 CE LYS A 18 12.394 1.959 -3.594 1.00 0.00 C ATOM 261 NZ LYS A 18 13.069 2.015 -2.286 1.00 0.00 N ATOM 0 H LYS A 18 11.549 -2.789 -2.053 1.00 0.00 H new ATOM 0 HA LYS A 18 13.355 -2.747 -4.269 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.641 -0.853 -2.016 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.929 -0.487 -3.146 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.434 -0.475 -5.024 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.162 -1.275 -4.122 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.610 1.085 -4.416 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.858 0.738 -2.716 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.139 1.828 -4.379 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.895 2.910 -3.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.213 3.008 -2.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.481 1.540 -1.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 13.990 1.536 -2.350 1.00 0.00 H new ATOM 275 N LEU A 19 14.704 -2.789 -1.215 1.00 0.00 N ATOM 276 CA LEU A 19 15.938 -3.069 -0.488 1.00 0.00 C ATOM 277 C LEU A 19 16.270 -4.565 -0.522 1.00 0.00 C ATOM 278 O LEU A 19 17.362 -4.927 -0.954 1.00 0.00 O ATOM 279 CB LEU A 19 15.905 -2.433 0.914 1.00 0.00 C ATOM 280 CG LEU A 19 14.843 -2.975 1.889 1.00 0.00 C ATOM 281 CD1 LEU A 19 15.423 -4.032 2.838 1.00 0.00 C ATOM 282 CD2 LEU A 19 14.289 -1.827 2.743 1.00 0.00 C ATOM 0 H LEU A 19 13.940 -2.463 -0.623 1.00 0.00 H new ATOM 0 HA LEU A 19 16.778 -2.590 -0.992 1.00 0.00 H new ATOM 0 HB2 LEU A 19 16.886 -2.563 1.371 1.00 0.00 H new ATOM 0 HB3 LEU A 19 15.747 -1.361 0.799 1.00 0.00 H new ATOM 0 HG LEU A 19 14.058 -3.432 1.287 1.00 0.00 H new ATOM 0 HD11 LEU A 19 14.641 -4.388 3.508 1.00 0.00 H new ATOM 0 HD12 LEU A 19 15.811 -4.869 2.257 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.230 -3.592 3.424 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.538 -2.215 3.431 1.00 0.00 H new ATOM 0 HD22 LEU A 19 15.100 -1.371 3.311 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.834 -1.078 2.095 1.00 0.00 H new ATOM 294 N GLN A 20 15.304 -5.413 -0.139 1.00 0.00 N ATOM 295 CA GLN A 20 15.281 -6.864 -0.294 1.00 0.00 C ATOM 296 C GLN A 20 16.517 -7.573 0.271 1.00 0.00 C ATOM 297 O GLN A 20 16.477 -8.059 1.400 1.00 0.00 O ATOM 298 CB GLN A 20 14.969 -7.212 -1.756 1.00 0.00 C ATOM 299 CG GLN A 20 14.600 -8.688 -1.933 1.00 0.00 C ATOM 300 CD GLN A 20 14.226 -8.993 -3.382 1.00 0.00 C ATOM 301 OE1 GLN A 20 14.943 -9.716 -4.071 1.00 0.00 O ATOM 302 NE2 GLN A 20 13.100 -8.443 -3.848 1.00 0.00 N ATOM 0 H GLN A 20 14.460 -5.072 0.320 1.00 0.00 H new ATOM 0 HA GLN A 20 14.477 -7.260 0.327 1.00 0.00 H new ATOM 0 HB2 GLN A 20 14.147 -6.589 -2.109 1.00 0.00 H new ATOM 0 HB3 GLN A 20 15.835 -6.979 -2.376 1.00 0.00 H new ATOM 0 HG2 GLN A 20 15.440 -9.314 -1.632 1.00 0.00 H new ATOM 0 HG3 GLN A 20 13.765 -8.938 -1.279 1.00 0.00 H new ATOM 0 HE21 GLN A 20 12.534 -7.849 -3.242 1.00 0.00 H new ATOM 0 HE22 GLN A 20 12.807 -8.618 -4.809 1.00 0.00 H new ATOM 311 N THR A 21 17.596 -7.656 -0.518 1.00 0.00 N ATOM 312 CA THR A 21 18.843 -8.326 -0.167 1.00 0.00 C ATOM 313 C THR A 21 19.802 -7.412 0.612 1.00 0.00 C ATOM 314 O THR A 21 20.889 -7.855 0.978 1.00 0.00 O ATOM 315 CB THR A 21 19.516 -8.841 -1.449 1.00 0.00 C ATOM 316 OG1 THR A 21 19.819 -7.757 -2.304 1.00 0.00 O ATOM 317 CG2 THR A 21 18.630 -9.843 -2.197 1.00 0.00 C ATOM 0 H THR A 21 17.620 -7.242 -1.450 1.00 0.00 H new ATOM 0 HA THR A 21 18.603 -9.160 0.492 1.00 0.00 H new ATOM 0 HB THR A 21 20.432 -9.353 -1.153 1.00 0.00 H new ATOM 0 HG1 THR A 21 20.249 -8.093 -3.118 1.00 0.00 H new ATOM 0 HG21 THR A 21 19.144 -10.182 -3.097 1.00 0.00 H new ATOM 0 HG22 THR A 21 18.424 -10.698 -1.553 1.00 0.00 H new ATOM 0 HG23 THR A 21 17.691 -9.363 -2.474 1.00 0.00 H new ATOM 325 N TYR A 22 19.419 -6.150 0.862 1.00 0.00 N ATOM 326 CA TYR A 22 20.247 -5.159 1.537 1.00 0.00 C ATOM 327 C TYR A 22 20.711 -5.595 2.940 1.00 0.00 C ATOM 328 O TYR A 22 21.875 -5.364 3.261 1.00 0.00 O ATOM 329 CB TYR A 22 19.533 -3.801 1.532 1.00 0.00 C ATOM 330 CG TYR A 22 20.366 -2.638 2.032 1.00 0.00 C ATOM 331 CD1 TYR A 22 21.374 -2.095 1.215 1.00 0.00 C ATOM 332 CD2 TYR A 22 20.079 -2.044 3.275 1.00 0.00 C ATOM 333 CE1 TYR A 22 22.103 -0.973 1.645 1.00 0.00 C ATOM 334 CE2 TYR A 22 20.808 -0.922 3.705 1.00 0.00 C ATOM 335 CZ TYR A 22 21.826 -0.391 2.894 1.00 0.00 C ATOM 336 OH TYR A 22 22.546 0.686 3.323 1.00 0.00 O ATOM 0 H TYR A 22 18.504 -5.790 0.591 1.00 0.00 H new ATOM 0 HA TYR A 22 21.175 -5.060 0.974 1.00 0.00 H new ATOM 0 HB2 TYR A 22 19.205 -3.583 0.515 1.00 0.00 H new ATOM 0 HB3 TYR A 22 18.636 -3.877 2.147 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.588 -2.541 0.255 1.00 0.00 H new ATOM 0 HD2 TYR A 22 19.297 -2.451 3.899 1.00 0.00 H new ATOM 0 HE1 TYR A 22 22.876 -0.558 1.016 1.00 0.00 H new ATOM 0 HE2 TYR A 22 20.586 -0.467 4.659 1.00 0.00 H new ATOM 0 HH TYR A 22 22.224 0.964 4.206 1.00 0.00 H new ATOM 346 N PRO A 23 19.874 -6.247 3.774 1.00 0.00 N ATOM 347 CA PRO A 23 20.290 -6.787 5.066 1.00 0.00 C ATOM 348 C PRO A 23 21.319 -7.915 4.931 1.00 0.00 C ATOM 349 O PRO A 23 21.788 -8.216 3.835 1.00 0.00 O ATOM 350 CB PRO A 23 19.010 -7.293 5.746 1.00 0.00 C ATOM 351 CG PRO A 23 17.895 -6.542 5.025 1.00 0.00 C ATOM 352 CD PRO A 23 18.448 -6.464 3.607 1.00 0.00 C ATOM 0 HA PRO A 23 20.786 -6.015 5.654 1.00 0.00 H new ATOM 0 HB2 PRO A 23 18.900 -8.372 5.639 1.00 0.00 H new ATOM 0 HB3 PRO A 23 19.012 -7.077 6.814 1.00 0.00 H new ATOM 0 HG2 PRO A 23 16.947 -7.077 5.066 1.00 0.00 H new ATOM 0 HG3 PRO A 23 17.722 -5.554 5.453 1.00 0.00 H new ATOM 0 HD2 PRO A 23 18.250 -7.383 3.055 1.00 0.00 H new ATOM 0 HD3 PRO A 23 17.987 -5.650 3.047 1.00 0.00 H new ATOM 360 N ARG A 24 21.667 -8.533 6.067 1.00 0.00 N ATOM 361 CA ARG A 24 22.688 -9.571 6.194 1.00 0.00 C ATOM 362 C ARG A 24 24.105 -9.034 5.939 1.00 0.00 C ATOM 363 O ARG A 24 25.039 -9.827 5.831 1.00 0.00 O ATOM 364 CB ARG A 24 22.379 -10.798 5.315 1.00 0.00 C ATOM 365 CG ARG A 24 20.951 -11.344 5.465 1.00 0.00 C ATOM 366 CD ARG A 24 20.686 -11.925 6.859 1.00 0.00 C ATOM 367 NE ARG A 24 19.341 -12.508 6.936 1.00 0.00 N ATOM 368 CZ ARG A 24 18.200 -11.821 7.111 1.00 0.00 C ATOM 369 NH2 ARG A 24 18.204 -10.496 7.317 1.00 0.00 N ATOM 0 H ARG A 24 21.224 -8.311 6.958 1.00 0.00 H new ATOM 0 HA ARG A 24 22.659 -9.903 7.232 1.00 0.00 H new ATOM 0 HB2 ARG A 24 22.545 -10.533 4.271 1.00 0.00 H new ATOM 0 HB3 ARG A 24 23.086 -11.591 5.559 1.00 0.00 H new ATOM 0 HG2 ARG A 24 20.237 -10.544 5.267 1.00 0.00 H new ATOM 0 HG3 ARG A 24 20.780 -12.116 4.715 1.00 0.00 H new ATOM 0 HD2 ARG A 24 21.431 -12.687 7.087 1.00 0.00 H new ATOM 0 HD3 ARG A 24 20.791 -11.142 7.610 1.00 0.00 H new ATOM 0 HE ARG A 24 19.266 -13.522 6.849 1.00 0.00 H new ATOM 0 HH21 ARG A 24 19.087 -9.987 7.344 1.00 0.00 H new ATOM 0 HH22 ARG A 24 17.324 -9.997 7.447 1.00 0.00 H new ATOM 383 N THR A 25 24.278 -7.705 5.860 1.00 0.00 N ATOM 384 CA THR A 25 25.569 -7.058 5.667 1.00 0.00 C ATOM 385 C THR A 25 25.490 -5.582 6.070 1.00 0.00 C ATOM 386 O THR A 25 26.311 -5.128 6.866 1.00 0.00 O ATOM 387 CB THR A 25 26.101 -7.271 4.235 1.00 0.00 C ATOM 388 OG1 THR A 25 27.363 -6.650 4.108 1.00 0.00 O ATOM 389 CG2 THR A 25 25.178 -6.756 3.126 1.00 0.00 C ATOM 0 H THR A 25 23.504 -7.044 5.931 1.00 0.00 H new ATOM 0 HA THR A 25 26.300 -7.528 6.324 1.00 0.00 H new ATOM 0 HB THR A 25 26.165 -8.351 4.100 1.00 0.00 H new ATOM 0 HG1 THR A 25 27.704 -6.785 3.199 1.00 0.00 H new ATOM 0 HG21 THR A 25 25.634 -6.949 2.155 1.00 0.00 H new ATOM 0 HG22 THR A 25 24.218 -7.269 3.185 1.00 0.00 H new ATOM 0 HG23 THR A 25 25.025 -5.684 3.249 1.00 0.00 H new ATOM 397 N ASP A 26 24.504 -4.838 5.547 1.00 0.00 N ATOM 398 CA ASP A 26 24.307 -3.433 5.879 1.00 0.00 C ATOM 399 C ASP A 26 23.541 -3.326 7.197 1.00 0.00 C ATOM 400 O ASP A 26 24.102 -2.895 8.203 1.00 0.00 O ATOM 401 CB ASP A 26 23.573 -2.708 4.743 1.00 0.00 C ATOM 402 CG ASP A 26 24.387 -2.692 3.452 1.00 0.00 C ATOM 403 OD1 ASP A 26 25.393 -1.951 3.423 1.00 0.00 O ATOM 404 OD2 ASP A 26 23.986 -3.413 2.513 1.00 0.00 O ATOM 0 H ASP A 26 23.823 -5.202 4.881 1.00 0.00 H new ATOM 0 HA ASP A 26 25.276 -2.949 6.000 1.00 0.00 H new ATOM 0 HB2 ASP A 26 22.615 -3.196 4.561 1.00 0.00 H new ATOM 0 HB3 ASP A 26 23.356 -1.684 5.047 1.00 0.00 H new ATOM 409 N VAL A 27 22.266 -3.732 7.187 1.00 0.00 N ATOM 410 CA VAL A 27 21.409 -3.746 8.364 1.00 0.00 C ATOM 411 C VAL A 27 21.764 -4.951 9.237 1.00 0.00 C ATOM 412 O VAL A 27 21.848 -4.822 10.457 1.00 0.00 O ATOM 413 CB VAL A 27 19.928 -3.773 7.941 1.00 0.00 C ATOM 414 CG1 VAL A 27 19.001 -3.778 9.164 1.00 0.00 C ATOM 415 CG2 VAL A 27 19.587 -2.556 7.072 1.00 0.00 C ATOM 0 H VAL A 27 21.799 -4.064 6.343 1.00 0.00 H new ATOM 0 HA VAL A 27 21.569 -2.840 8.948 1.00 0.00 H new ATOM 0 HB VAL A 27 19.775 -4.688 7.369 1.00 0.00 H new ATOM 0 HG11 VAL A 27 17.963 -3.797 8.833 1.00 0.00 H new ATOM 0 HG12 VAL A 27 19.205 -4.660 9.771 1.00 0.00 H new ATOM 0 HG13 VAL A 27 19.176 -2.880 9.757 1.00 0.00 H new ATOM 0 HG21 VAL A 27 18.536 -2.597 6.785 1.00 0.00 H new ATOM 0 HG22 VAL A 27 19.774 -1.642 7.636 1.00 0.00 H new ATOM 0 HG23 VAL A 27 20.208 -2.563 6.176 1.00 0.00 H new ATOM 425 N GLY A 28 21.954 -6.118 8.608 1.00 0.00 N ATOM 426 CA GLY A 28 22.171 -7.378 9.295 1.00 0.00 C ATOM 427 C GLY A 28 20.818 -8.038 9.534 1.00 0.00 C ATOM 428 O GLY A 28 20.356 -8.806 8.694 1.00 0.00 O ATOM 0 H GLY A 28 21.960 -6.204 7.592 1.00 0.00 H new ATOM 0 HA2 GLY A 28 22.810 -8.029 8.699 1.00 0.00 H new ATOM 0 HA3 GLY A 28 22.683 -7.210 10.242 1.00 0.00 H new ATOM 432 N ALA A 29 20.194 -7.710 10.675 1.00 0.00 N ATOM 433 CA ALA A 29 18.883 -8.175 11.117 1.00 0.00 C ATOM 434 C ALA A 29 18.893 -9.653 11.518 1.00 0.00 C ATOM 435 O ALA A 29 18.686 -9.970 12.688 1.00 0.00 O ATOM 436 CB ALA A 29 17.787 -7.854 10.091 1.00 0.00 C ATOM 0 H ALA A 29 20.621 -7.075 11.349 1.00 0.00 H new ATOM 0 HA ALA A 29 18.640 -7.617 12.021 1.00 0.00 H new ATOM 0 HB1 ALA A 29 16.827 -8.217 10.458 1.00 0.00 H new ATOM 0 HB2 ALA A 29 17.734 -6.776 9.941 1.00 0.00 H new ATOM 0 HB3 ALA A 29 18.021 -8.341 9.144 1.00 0.00 H new ATOM 442 N GLY A 30 19.108 -10.554 10.550 1.00 0.00 N ATOM 443 CA GLY A 30 19.036 -11.992 10.754 1.00 0.00 C ATOM 444 C GLY A 30 17.605 -12.405 11.090 1.00 0.00 C ATOM 445 O GLY A 30 17.381 -13.103 12.078 1.00 0.00 O ATOM 0 H GLY A 30 19.340 -10.292 9.592 1.00 0.00 H new ATOM 0 HA2 GLY A 30 19.371 -12.511 9.856 1.00 0.00 H new ATOM 0 HA3 GLY A 30 19.706 -12.286 11.561 1.00 0.00 H new ATOM 449 N THR A 31 16.645 -11.944 10.278 1.00 0.00 N ATOM 450 CA THR A 31 15.217 -12.137 10.489 1.00 0.00 C ATOM 451 C THR A 31 14.566 -12.423 9.131 1.00 0.00 C ATOM 452 O THR A 31 14.145 -11.487 8.452 1.00 0.00 O ATOM 453 CB THR A 31 14.631 -10.886 11.168 1.00 0.00 C ATOM 454 OG1 THR A 31 15.328 -10.623 12.369 1.00 0.00 O ATOM 455 CG2 THR A 31 13.146 -11.070 11.500 1.00 0.00 C ATOM 0 H THR A 31 16.854 -11.412 9.433 1.00 0.00 H new ATOM 0 HA THR A 31 15.022 -12.984 11.147 1.00 0.00 H new ATOM 0 HB THR A 31 14.737 -10.054 10.471 1.00 0.00 H new ATOM 0 HG1 THR A 31 14.953 -9.825 12.797 1.00 0.00 H new ATOM 0 HG21 THR A 31 12.766 -10.167 11.978 1.00 0.00 H new ATOM 0 HG22 THR A 31 12.588 -11.257 10.582 1.00 0.00 H new ATOM 0 HG23 THR A 31 13.026 -11.917 12.176 1.00 0.00 H new ATOM 463 N PRO A 32 14.490 -13.699 8.713 1.00 0.00 N ATOM 464 CA PRO A 32 13.867 -14.116 7.463 1.00 0.00 C ATOM 465 C PRO A 32 12.424 -13.622 7.328 1.00 0.00 C ATOM 466 O PRO A 32 12.060 -13.048 6.303 1.00 0.00 O ATOM 467 CB PRO A 32 13.950 -15.646 7.447 1.00 0.00 C ATOM 468 CG PRO A 32 15.184 -15.928 8.301 1.00 0.00 C ATOM 469 CD PRO A 32 15.101 -14.843 9.372 1.00 0.00 C ATOM 0 HA PRO A 32 14.385 -13.678 6.610 1.00 0.00 H new ATOM 0 HB2 PRO A 32 13.054 -16.104 7.867 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.062 -16.034 6.435 1.00 0.00 H new ATOM 0 HG2 PRO A 32 15.158 -16.928 8.734 1.00 0.00 H new ATOM 0 HG3 PRO A 32 16.104 -15.856 7.721 1.00 0.00 H new ATOM 0 HD2 PRO A 32 14.503 -15.173 10.221 1.00 0.00 H new ATOM 0 HD3 PRO A 32 16.090 -14.593 9.757 1.00 0.00 H new HETATM 477 N NH2 A 41 11.602 -13.834 8.361 1.00 0.00 N TER 480 NH2 A 41 HETATM 481 C1 NAG A 33 -5.307 3.714 -0.837 1.00 0.00 C HETATM 482 C2 NAG A 33 -5.995 3.494 -2.193 1.00 0.00 C HETATM 483 C3 NAG A 33 -5.005 3.591 -3.353 1.00 0.00 C HETATM 484 C4 NAG A 33 -4.268 4.922 -3.261 1.00 0.00 C HETATM 485 C5 NAG A 33 -3.557 4.987 -1.901 1.00 0.00 C HETATM 486 C6 NAG A 33 -2.691 6.233 -1.691 1.00 0.00 C HETATM 487 C7 NAG A 33 -7.945 2.025 -1.875 1.00 0.00 C HETATM 488 C8 NAG A 33 -8.505 0.616 -2.035 1.00 0.00 C HETATM 489 N2 NAG A 33 -6.664 2.203 -2.225 1.00 0.00 N HETATM 490 O3 NAG A 33 -5.690 3.493 -4.584 1.00 0.00 O HETATM 491 O5 NAG A 33 -4.544 4.925 -0.863 1.00 0.00 O HETATM 492 O6 NAG A 33 -1.568 6.243 -2.545 1.00 0.00 O HETATM 493 O7 NAG A 33 -8.659 2.930 -1.446 1.00 0.00 O HETATM 0 HO6 NAG A 33 -0.826 6.706 -2.104 1.00 0.00 H new HETATM 0 HO3 NAG A 33 -5.101 3.087 -5.254 1.00 0.00 H new HETATM 0 HN2 NAG A 33 -6.129 1.390 -2.530 1.00 0.00 H new HETATM 0 H83 NAG A 33 -8.438 0.314 -3.080 1.00 0.00 H new HETATM 0 H82 NAG A 33 -7.930 -0.076 -1.420 1.00 0.00 H new HETATM 0 H81 NAG A 33 -9.548 0.601 -1.719 1.00 0.00 H new HETATM 0 H62 NAG A 33 -3.290 7.126 -1.869 1.00 0.00 H new HETATM 0 H61 NAG A 33 -2.359 6.274 -0.654 1.00 0.00 H new HETATM 0 H5 NAG A 33 -2.874 4.138 -1.873 1.00 0.00 H new HETATM 0 H3 NAG A 33 -4.287 2.773 -3.295 1.00 0.00 H new HETATM 0 H2 NAG A 33 -6.734 4.286 -2.311 1.00 0.00 H new HETATM 507 C1 NAG A 34 -3.385 6.184 -5.167 1.00 0.00 C HETATM 508 C2 NAG A 34 -4.553 6.116 -6.157 1.00 0.00 C HETATM 509 C3 NAG A 34 -4.587 7.395 -7.003 1.00 0.00 C HETATM 510 C4 NAG A 34 -4.671 8.602 -6.066 1.00 0.00 C HETATM 511 C5 NAG A 34 -3.535 8.571 -5.031 1.00 0.00 C HETATM 512 C6 NAG A 34 -3.650 9.716 -4.026 1.00 0.00 C HETATM 513 C7 NAG A 34 -3.467 4.619 -7.825 1.00 0.00 C HETATM 514 C8 NAG A 34 -3.606 3.307 -8.590 1.00 0.00 C HETATM 515 N2 NAG A 34 -4.473 4.926 -6.995 1.00 0.00 N HETATM 516 O1 NAG A 34 -3.319 5.056 -4.344 1.00 0.00 O HETATM 517 O3 NAG A 34 -5.695 7.379 -7.878 1.00 0.00 O HETATM 518 O5 NAG A 34 -3.554 7.330 -4.326 1.00 0.00 O HETATM 519 O6 NAG A 34 -2.666 9.584 -3.026 1.00 0.00 O HETATM 520 O7 NAG A 34 -2.473 5.324 -7.989 1.00 0.00 O HETATM 0 HO6 NAG A 34 -2.928 10.105 -2.238 1.00 0.00 H new HETATM 0 HO3 NAG A 34 -5.704 8.202 -8.410 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -5.252 4.269 -6.945 1.00 0.00 H new HETATM 0 H83 NAG A 34 -3.677 2.480 -7.884 1.00 0.00 H new HETATM 0 H82 NAG A 34 -4.506 3.338 -9.205 1.00 0.00 H new HETATM 0 H81 NAG A 34 -2.735 3.164 -9.229 1.00 0.00 H new HETATM 0 H62 NAG A 34 -3.534 10.672 -4.537 1.00 0.00 H new HETATM 0 H61 NAG A 34 -4.642 9.715 -3.574 1.00 0.00 H new HETATM 0 H5 NAG A 34 -2.596 8.684 -5.573 1.00 0.00 H new HETATM 0 H3 NAG A 34 -3.681 7.458 -7.606 1.00 0.00 H new HETATM 0 H2 NAG A 34 -5.484 6.044 -5.594 1.00 0.00 H new HETATM 0 H1 NAG A 34 -2.467 6.240 -5.752 1.00 0.00 H new HETATM 534 C1 MAN A 35 -3.762 10.166 -7.772 1.00 0.00 C HETATM 535 C2 MAN A 35 -4.076 11.523 -8.402 1.00 0.00 C HETATM 536 C3 MAN A 35 -2.969 11.923 -9.378 1.00 0.00 C HETATM 537 C4 MAN A 35 -1.604 11.860 -8.693 1.00 0.00 C HETATM 538 C5 MAN A 35 -1.405 10.476 -8.067 1.00 0.00 C HETATM 539 C6 MAN A 35 -0.076 10.327 -7.325 1.00 0.00 C HETATM 540 O1 MAN A 35 -4.707 9.860 -6.787 1.00 0.00 O HETATM 541 O2 MAN A 35 -4.213 12.506 -7.396 1.00 0.00 O HETATM 542 O4 MAN A 35 -0.585 12.132 -9.632 1.00 0.00 O HETATM 543 O5 MAN A 35 -2.473 10.210 -7.154 1.00 0.00 O HETATM 0 HO4 MAN A 35 0.229 12.406 -9.161 1.00 0.00 H new HETATM 0 HO2 MAN A 35 -3.865 13.361 -7.725 1.00 0.00 H new HETATM 0 H5 MAN A 35 -1.396 9.762 -8.890 1.00 0.00 H new HETATM 0 H4 MAN A 35 -1.557 12.610 -7.904 1.00 0.00 H new HETATM 0 H2 MAN A 35 -5.015 11.445 -8.950 1.00 0.00 H new HETATM 0 H1 MAN A 35 -3.784 9.409 -8.556 1.00 0.00 H new HETATM 553 C1 MAN A 36 1.169 11.099 -5.514 1.00 0.00 C HETATM 554 C2 MAN A 36 0.975 11.077 -3.998 1.00 0.00 C HETATM 555 C3 MAN A 36 0.390 12.401 -3.503 1.00 0.00 C HETATM 556 C4 MAN A 36 1.237 13.566 -4.008 1.00 0.00 C HETATM 557 C5 MAN A 36 1.416 13.493 -5.530 1.00 0.00 C HETATM 558 C6 MAN A 36 2.319 14.609 -6.053 1.00 0.00 C HETATM 559 O1 MAN A 36 -0.053 11.190 -6.185 1.00 0.00 O HETATM 560 O2 MAN A 36 2.213 10.826 -3.367 1.00 0.00 O HETATM 561 O4 MAN A 36 0.633 14.789 -3.645 1.00 0.00 O HETATM 562 O5 MAN A 36 1.975 12.222 -5.899 1.00 0.00 O HETATM 0 HO4 MAN A 36 0.093 14.660 -2.837 1.00 0.00 H new HETATM 0 HO2 MAN A 36 2.939 11.190 -3.915 1.00 0.00 H new HETATM 0 H5 MAN A 36 0.430 13.615 -5.979 1.00 0.00 H new HETATM 0 H4 MAN A 36 2.223 13.503 -3.548 1.00 0.00 H new HETATM 0 H2 MAN A 36 0.272 10.283 -3.748 1.00 0.00 H new HETATM 0 H1 MAN A 36 1.662 10.166 -5.786 1.00 0.00 H new HETATM 572 C1 MAN A 37 -3.724 13.348 -11.193 1.00 0.00 C HETATM 573 C2 MAN A 37 -3.660 14.792 -11.683 1.00 0.00 C HETATM 574 C3 MAN A 37 -4.603 15.664 -10.857 1.00 0.00 C HETATM 575 C4 MAN A 37 -6.023 15.102 -10.907 1.00 0.00 C HETATM 576 C5 MAN A 37 -6.026 13.628 -10.476 1.00 0.00 C HETATM 577 C6 MAN A 37 -7.399 12.963 -10.606 1.00 0.00 C HETATM 578 O1 MAN A 37 -3.200 13.256 -9.882 1.00 0.00 O HETATM 579 O3 MAN A 37 -4.585 16.994 -11.329 1.00 0.00 O HETATM 580 O4 MAN A 37 -6.861 15.868 -10.068 1.00 0.00 O HETATM 581 O5 MAN A 37 -5.080 12.888 -11.264 1.00 0.00 O HETATM 582 O6 MAN A 37 -8.312 13.493 -9.669 1.00 0.00 O HETATM 0 HO6 MAN A 37 -9.181 13.053 -9.774 1.00 0.00 H new HETATM 0 HO4 MAN A 37 -7.562 15.294 -9.693 1.00 0.00 H new HETATM 0 HO3 MAN A 37 -5.451 17.417 -11.149 1.00 0.00 H new HETATM 0 H62 MAN A 37 -7.783 13.110 -11.615 1.00 0.00 H new HETATM 0 H61 MAN A 37 -7.301 11.888 -10.455 1.00 0.00 H new HETATM 0 H5 MAN A 37 -5.753 13.616 -9.421 1.00 0.00 H new HETATM 0 H4 MAN A 37 -6.399 15.158 -11.929 1.00 0.00 H new HETATM 0 H3 MAN A 37 -4.262 15.660 -9.822 1.00 0.00 H new HETATM 0 H1 MAN A 37 -3.114 12.707 -11.829 1.00 0.00 H new HETATM 593 C1 MAN A 38 4.440 15.556 -5.818 1.00 0.00 C HETATM 594 C2 MAN A 38 5.901 15.196 -5.554 1.00 0.00 C HETATM 595 C3 MAN A 38 6.140 15.028 -4.054 1.00 0.00 C HETATM 596 C4 MAN A 38 5.679 16.275 -3.300 1.00 0.00 C HETATM 597 C5 MAN A 38 4.224 16.608 -3.659 1.00 0.00 C HETATM 598 C6 MAN A 38 3.716 17.886 -2.986 1.00 0.00 C HETATM 599 O1 MAN A 38 3.598 14.516 -5.420 1.00 0.00 O HETATM 600 O2 MAN A 38 6.742 16.205 -6.075 1.00 0.00 O HETATM 601 O3 MAN A 38 7.507 14.782 -3.800 1.00 0.00 O HETATM 602 O4 MAN A 38 5.806 16.066 -1.910 1.00 0.00 O HETATM 603 O5 MAN A 38 4.084 16.739 -5.084 1.00 0.00 O HETATM 604 O6 MAN A 38 4.489 19.002 -3.371 1.00 0.00 O HETATM 0 HO6 MAN A 38 4.144 19.806 -2.930 1.00 0.00 H new HETATM 0 HO4 MAN A 38 5.825 16.931 -1.450 1.00 0.00 H new HETATM 0 HO3 MAN A 38 7.747 15.146 -2.922 1.00 0.00 H new HETATM 0 HO2 MAN A 38 7.547 16.278 -5.521 1.00 0.00 H new HETATM 0 H62 MAN A 38 2.673 18.052 -3.254 1.00 0.00 H new HETATM 0 H61 MAN A 38 3.753 17.770 -1.903 1.00 0.00 H new HETATM 0 H5 MAN A 38 3.619 15.781 -3.288 1.00 0.00 H new HETATM 0 H4 MAN A 38 6.306 17.118 -3.591 1.00 0.00 H new HETATM 0 H3 MAN A 38 5.560 14.174 -3.704 1.00 0.00 H new HETATM 0 H2 MAN A 38 6.131 14.252 -6.049 1.00 0.00 H new HETATM 0 H1 MAN A 38 4.324 15.730 -6.888 1.00 0.00 H new HETATM 616 C1 MAN A 39 -0.730 11.736 -1.443 1.00 0.00 C HETATM 617 C2 MAN A 39 -0.972 12.272 -0.031 1.00 0.00 C HETATM 618 C3 MAN A 39 0.190 11.915 0.897 1.00 0.00 C HETATM 619 C4 MAN A 39 0.444 10.409 0.873 1.00 0.00 C HETATM 620 C5 MAN A 39 0.656 9.947 -0.572 1.00 0.00 C HETATM 621 C6 MAN A 39 0.879 8.439 -0.692 1.00 0.00 C HETATM 622 O1 MAN A 39 0.330 12.443 -2.059 1.00 0.00 O HETATM 623 O2 MAN A 39 -2.180 11.744 0.476 1.00 0.00 O HETATM 624 O3 MAN A 39 -0.089 12.342 2.214 1.00 0.00 O HETATM 625 O4 MAN A 39 1.574 10.098 1.659 1.00 0.00 O HETATM 626 O5 MAN A 39 -0.471 10.327 -1.373 1.00 0.00 O HETATM 627 O6 MAN A 39 -0.223 7.730 -0.172 1.00 0.00 O HETATM 0 HO6 MAN A 39 -0.188 7.743 0.807 1.00 0.00 H new HETATM 0 HO4 MAN A 39 1.550 9.150 1.905 1.00 0.00 H new HETATM 0 HO3 MAN A 39 0.661 12.107 2.800 1.00 0.00 H new HETATM 0 HO2 MAN A 39 -2.119 11.665 1.451 1.00 0.00 H new HETATM 0 H62 MAN A 39 1.030 8.171 -1.738 1.00 0.00 H new HETATM 0 H61 MAN A 39 1.785 8.156 -0.156 1.00 0.00 H new HETATM 0 H5 MAN A 39 1.563 10.436 -0.929 1.00 0.00 H new HETATM 0 H4 MAN A 39 -0.420 9.890 1.288 1.00 0.00 H new HETATM 0 H3 MAN A 39 1.087 12.425 0.546 1.00 0.00 H new HETATM 0 H2 MAN A 39 -1.043 13.359 -0.079 1.00 0.00 H new HETATM 0 H1 MAN A 39 -1.616 11.888 -2.059 1.00 0.00 H new HETATM 639 C1 MAN A 40 -2.995 15.104 -14.007 1.00 0.00 C HETATM 640 C2 MAN A 40 -2.582 16.577 -13.976 1.00 0.00 C HETATM 641 C3 MAN A 40 -3.720 17.447 -14.513 1.00 0.00 C HETATM 642 C4 MAN A 40 -4.144 16.975 -15.904 1.00 0.00 C HETATM 643 C5 MAN A 40 -4.478 15.478 -15.881 1.00 0.00 C HETATM 644 C6 MAN A 40 -4.823 14.928 -17.268 1.00 0.00 C HETATM 645 O1 MAN A 40 -4.030 14.839 -13.079 1.00 0.00 O HETATM 646 O2 MAN A 40 -1.418 16.762 -14.754 1.00 0.00 O HETATM 647 O3 MAN A 40 -3.321 18.800 -14.554 1.00 0.00 O HETATM 648 O4 MAN A 40 -5.262 17.718 -16.341 1.00 0.00 O HETATM 649 O5 MAN A 40 -3.376 14.737 -15.338 1.00 0.00 O HETATM 650 O6 MAN A 40 -3.734 15.081 -18.152 1.00 0.00 O HETATM 0 HO6 MAN A 40 -2.899 15.114 -17.640 1.00 0.00 H new HETATM 0 HO4 MAN A 40 -5.335 17.655 -17.316 1.00 0.00 H new HETATM 0 HO3 MAN A 40 -3.818 19.266 -15.258 1.00 0.00 H new HETATM 0 HO2 MAN A 40 -1.360 17.698 -15.039 1.00 0.00 H new HETATM 0 H62 MAN A 40 -5.089 13.874 -17.190 1.00 0.00 H new HETATM 0 H61 MAN A 40 -5.695 15.449 -17.664 1.00 0.00 H new HETATM 0 H5 MAN A 40 -5.360 15.362 -15.252 1.00 0.00 H new HETATM 0 H4 MAN A 40 -3.318 17.134 -16.598 1.00 0.00 H new HETATM 0 H3 MAN A 40 -4.574 17.354 -13.843 1.00 0.00 H new HETATM 0 H2 MAN A 40 -2.371 16.870 -12.948 1.00 0.00 H new HETATM 0 H1 MAN A 40 -2.141 14.495 -13.710 1.00 0.00 H new