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 34 NAG O3 : rot 97:sc= 1.1 USER MOD Set 1.2: A 38 MAN O2 : rot -83:sc= 1.59 USER MOD Set 1.3: A 38 MAN O6 : rot 35:sc= 0.00463 USER MOD Set 2.1: A 20 GLN : amide:sc= -0.611 X(o=-0.61,f=-0.39) USER MOD Set 2.2: A 21 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 5 SER OG : rot -127:sc= 0.5 USER MOD Set 3.2: A 34 NAG O6 : rot -28:sc= 0.65 USER MOD Single : A 1 CYS N :NH3+ 179:sc= 0.08 (180deg=0.08) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc=-0.000913 USER MOD Single : A 11 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0455) 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=-0.058) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -73:sc= 0.626 USER MOD Single : A 31 THR OG1 : rot 180:sc=-0.00499 USER MOD Single : A 33 NAG O3 : rot 140:sc=-0.00377 USER MOD Single : A 33 NAG O6 : rot 180:sc= 0 USER MOD Single : A 35 MAN O2 : rot -25:sc= 0.0249 USER MOD Single : A 35 MAN O4 : rot 28:sc= 0.00143 USER MOD Single : A 36 MAN O2 : rot 31:sc= -0.767 USER MOD Single : A 36 MAN O4 : rot 160:sc= 0 USER MOD Single : A 37 MAN O3 : rot 151:sc= 0.0027 USER MOD Single : A 37 MAN O4 : rot 160:sc=0.000638 USER MOD Single : A 37 MAN O6 : rot 26:sc= 0.00144 USER MOD Single : A 38 MAN O3 : rot 146:sc= 0.00127 USER MOD Single : A 38 MAN O4 : rot 160:sc= 0.00236 USER MOD Single : A 39 MAN O2 : rot 153:sc= 0.0231 USER MOD Single : A 39 MAN O3 : rot 161:sc= 0.0292 USER MOD Single : A 39 MAN O4 : rot -24:sc= 0.407 USER MOD Single : A 39 MAN O6 : rot 26:sc=0.000701 USER MOD Single : A 40 MAN O2 : rot 158:sc= 0.028 USER MOD Single : A 40 MAN O3 : rot 180:sc= 0.0206 USER MOD Single : A 40 MAN O4 : rot 160:sc= 0 USER MOD Single : A 40 MAN O6 : rot -35:sc= 0.0225 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.827 6.556 -0.664 1.00 0.00 N ATOM 2 CA CYS A 1 -3.909 7.143 0.687 1.00 0.00 C ATOM 3 C CYS A 1 -5.186 7.969 0.856 1.00 0.00 C ATOM 4 O CYS A 1 -5.873 8.246 -0.126 1.00 0.00 O ATOM 5 CB CYS A 1 -2.636 7.932 1.030 1.00 0.00 C ATOM 6 SG CYS A 1 -1.363 7.008 1.943 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.943 6.016 -0.755 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.637 5.922 -0.817 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.843 7.316 -1.374 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.971 6.329 1.410 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.197 8.301 0.103 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.918 8.805 1.618 1.00 0.00 H new ATOM 13 N SER A 2 -5.514 8.280 2.120 1.00 0.00 N ATOM 14 CA SER A 2 -6.837 8.644 2.634 1.00 0.00 C ATOM 15 C SER A 2 -7.540 7.379 3.137 1.00 0.00 C ATOM 16 O SER A 2 -8.184 7.403 4.185 1.00 0.00 O ATOM 17 CB SER A 2 -7.704 9.427 1.638 1.00 0.00 C ATOM 18 OG SER A 2 -8.823 9.965 2.308 1.00 0.00 O ATOM 0 H SER A 2 -4.810 8.283 2.858 1.00 0.00 H new ATOM 0 HA SER A 2 -6.688 9.339 3.461 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.120 10.227 1.183 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.031 8.772 0.831 1.00 0.00 H new ATOM 0 HG SER A 2 -9.375 10.466 1.672 1.00 0.00 H new ATOM 24 N ASN A 3 -7.360 6.265 2.413 1.00 0.00 N ATOM 25 CA ASN A 3 -7.686 4.922 2.865 1.00 0.00 C ATOM 26 C ASN A 3 -6.892 4.594 4.135 1.00 0.00 C ATOM 27 O ASN A 3 -7.478 4.211 5.145 1.00 0.00 O ATOM 28 CB ASN A 3 -7.368 3.940 1.730 1.00 0.00 C ATOM 29 CG ASN A 3 -7.741 2.505 2.086 1.00 0.00 C ATOM 30 OD1 ASN A 3 -7.042 1.865 2.870 1.00 0.00 O ATOM 31 ND2 ASN A 3 -8.831 2.004 1.495 1.00 0.00 N ATOM 0 H ASN A 3 -6.972 6.284 1.470 1.00 0.00 H new ATOM 0 HA ASN A 3 -8.745 4.844 3.113 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -7.906 4.241 0.831 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.304 3.990 1.497 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -9.374 2.581 0.853 1.00 0.00 H new ATOM 37 N LEU A 4 -5.562 4.756 4.070 1.00 0.00 N ATOM 38 CA LEU A 4 -4.626 4.551 5.171 1.00 0.00 C ATOM 39 C LEU A 4 -4.699 3.124 5.725 1.00 0.00 C ATOM 40 O LEU A 4 -4.832 2.924 6.931 1.00 0.00 O ATOM 41 CB LEU A 4 -4.814 5.616 6.268 1.00 0.00 C ATOM 42 CG LEU A 4 -4.771 7.066 5.756 1.00 0.00 C ATOM 43 CD1 LEU A 4 -4.952 8.026 6.937 1.00 0.00 C ATOM 44 CD2 LEU A 4 -3.461 7.390 5.031 1.00 0.00 C ATOM 0 H LEU A 4 -5.096 5.046 3.210 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.618 4.674 4.774 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.770 5.446 6.763 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.037 5.486 7.021 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.581 7.186 5.036 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.922 9.055 6.578 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.913 7.837 7.416 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.150 7.870 7.659 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.481 8.425 4.689 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.623 7.249 5.714 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.346 6.727 4.174 1.00 0.00 H new ATOM 56 N SER A 5 -4.580 2.135 4.831 1.00 0.00 N ATOM 57 CA SER A 5 -4.481 0.722 5.170 1.00 0.00 C ATOM 58 C SER A 5 -3.895 -0.019 3.969 1.00 0.00 C ATOM 59 O SER A 5 -2.867 -0.682 4.087 1.00 0.00 O ATOM 60 CB SER A 5 -5.847 0.155 5.580 1.00 0.00 C ATOM 61 OG SER A 5 -5.716 -1.204 5.938 1.00 0.00 O ATOM 0 H SER A 5 -4.550 2.307 3.826 1.00 0.00 H new ATOM 0 HA SER A 5 -3.824 0.590 6.030 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.250 0.724 6.418 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.554 0.257 4.757 1.00 0.00 H new ATOM 0 HG SER A 5 -6.362 -1.739 5.432 1.00 0.00 H new ATOM 67 N THR A 6 -4.538 0.133 2.806 1.00 0.00 N ATOM 68 CA THR A 6 -4.035 -0.346 1.528 1.00 0.00 C ATOM 69 C THR A 6 -2.797 0.451 1.107 1.00 0.00 C ATOM 70 O THR A 6 -1.851 -0.123 0.571 1.00 0.00 O ATOM 71 CB THR A 6 -5.141 -0.240 0.470 1.00 0.00 C ATOM 72 OG1 THR A 6 -5.606 1.089 0.361 1.00 0.00 O ATOM 73 CG2 THR A 6 -6.311 -1.170 0.798 1.00 0.00 C ATOM 0 H THR A 6 -5.440 0.603 2.733 1.00 0.00 H new ATOM 0 HA THR A 6 -3.741 -1.391 1.626 1.00 0.00 H new ATOM 0 HB THR A 6 -4.711 -0.545 -0.484 1.00 0.00 H new ATOM 0 HG1 THR A 6 -6.310 1.135 -0.320 1.00 0.00 H new ATOM 0 HG21 THR A 6 -7.079 -1.073 0.031 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.958 -2.201 0.830 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.730 -0.900 1.767 1.00 0.00 H new ATOM 81 N CYS A 7 -2.807 1.769 1.354 1.00 0.00 N ATOM 82 CA CYS A 7 -1.719 2.673 1.011 1.00 0.00 C ATOM 83 C CYS A 7 -0.446 2.313 1.777 1.00 0.00 C ATOM 84 O CYS A 7 0.602 2.123 1.163 1.00 0.00 O ATOM 85 CB CYS A 7 -2.138 4.117 1.303 1.00 0.00 C ATOM 86 SG CYS A 7 -0.910 5.364 0.816 1.00 0.00 S ATOM 0 H CYS A 7 -3.591 2.238 1.807 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.503 2.574 -0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.074 4.324 0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.337 4.217 2.370 1.00 0.00 H new ATOM 91 N VAL A 8 -0.539 2.229 3.111 1.00 0.00 N ATOM 92 CA VAL A 8 0.595 1.936 3.978 1.00 0.00 C ATOM 93 C VAL A 8 1.135 0.523 3.728 1.00 0.00 C ATOM 94 O VAL A 8 2.348 0.326 3.734 1.00 0.00 O ATOM 95 CB VAL A 8 0.225 2.201 5.450 1.00 0.00 C ATOM 96 CG1 VAL A 8 -0.820 1.225 5.997 1.00 0.00 C ATOM 97 CG2 VAL A 8 1.469 2.177 6.346 1.00 0.00 C ATOM 0 H VAL A 8 -1.414 2.365 3.617 1.00 0.00 H new ATOM 0 HA VAL A 8 1.415 2.611 3.735 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.220 3.196 5.467 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.035 1.468 7.038 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.735 1.304 5.410 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.435 0.207 5.934 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.177 2.367 7.379 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.948 1.200 6.278 1.00 0.00 H new ATOM 0 HG23 VAL A 8 2.168 2.947 6.019 1.00 0.00 H new ATOM 107 N LEU A 9 0.244 -0.445 3.471 1.00 0.00 N ATOM 108 CA LEU A 9 0.610 -1.805 3.100 1.00 0.00 C ATOM 109 C LEU A 9 1.410 -1.802 1.794 1.00 0.00 C ATOM 110 O LEU A 9 2.453 -2.445 1.711 1.00 0.00 O ATOM 111 CB LEU A 9 -0.662 -2.655 2.996 1.00 0.00 C ATOM 112 CG LEU A 9 -0.429 -4.086 2.488 1.00 0.00 C ATOM 113 CD1 LEU A 9 0.538 -4.873 3.382 1.00 0.00 C ATOM 114 CD2 LEU A 9 -1.775 -4.814 2.436 1.00 0.00 C ATOM 0 H LEU A 9 -0.764 -0.296 3.518 1.00 0.00 H new ATOM 0 HA LEU A 9 1.251 -2.243 3.865 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.133 -2.703 3.978 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.365 -2.156 2.329 1.00 0.00 H new ATOM 0 HG LEU A 9 0.022 -4.022 1.498 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.669 -5.878 2.980 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.502 -4.365 3.411 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.131 -4.936 4.391 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.624 -5.832 2.077 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.212 -4.842 3.434 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.448 -4.287 1.760 1.00 0.00 H new ATOM 126 N GLY A 10 0.934 -1.061 0.785 1.00 0.00 N ATOM 127 CA GLY A 10 1.625 -0.889 -0.483 1.00 0.00 C ATOM 128 C GLY A 10 3.007 -0.262 -0.299 1.00 0.00 C ATOM 129 O GLY A 10 3.967 -0.703 -0.928 1.00 0.00 O ATOM 0 H GLY A 10 0.046 -0.561 0.835 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.728 -1.856 -0.974 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.025 -0.260 -1.141 1.00 0.00 H new ATOM 133 N LYS A 11 3.104 0.759 0.562 1.00 0.00 N ATOM 134 CA LYS A 11 4.333 1.492 0.821 1.00 0.00 C ATOM 135 C LYS A 11 5.403 0.578 1.423 1.00 0.00 C ATOM 136 O LYS A 11 6.501 0.491 0.878 1.00 0.00 O ATOM 137 CB LYS A 11 4.032 2.693 1.728 1.00 0.00 C ATOM 138 CG LYS A 11 5.285 3.544 1.973 1.00 0.00 C ATOM 139 CD LYS A 11 4.971 4.839 2.735 1.00 0.00 C ATOM 140 CE LYS A 11 4.304 4.617 4.099 1.00 0.00 C ATOM 141 NZ LYS A 11 5.085 3.715 4.962 1.00 0.00 N ATOM 0 H LYS A 11 2.310 1.099 1.105 1.00 0.00 H new ATOM 0 HA LYS A 11 4.733 1.865 -0.122 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.257 3.309 1.272 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.639 2.340 2.681 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.013 2.961 2.537 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.746 3.791 1.017 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.897 5.395 2.882 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.319 5.461 2.121 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.178 5.577 4.600 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.307 4.202 3.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.641 3.662 5.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.112 2.766 4.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.054 4.079 5.058 1.00 0.00 H new ATOM 155 N LEU A 12 5.092 -0.096 2.540 1.00 0.00 N ATOM 156 CA LEU A 12 6.047 -0.962 3.222 1.00 0.00 C ATOM 157 C LEU A 12 6.405 -2.184 2.372 1.00 0.00 C ATOM 158 O LEU A 12 7.558 -2.609 2.380 1.00 0.00 O ATOM 159 CB LEU A 12 5.574 -1.307 4.645 1.00 0.00 C ATOM 160 CG LEU A 12 4.344 -2.227 4.743 1.00 0.00 C ATOM 161 CD1 LEU A 12 4.728 -3.713 4.803 1.00 0.00 C ATOM 162 CD2 LEU A 12 3.552 -1.897 6.014 1.00 0.00 C ATOM 0 H LEU A 12 4.177 -0.053 2.988 1.00 0.00 H new ATOM 0 HA LEU A 12 6.980 -0.413 3.348 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.400 -1.780 5.176 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.350 -0.377 5.167 1.00 0.00 H new ATOM 0 HG LEU A 12 3.750 -2.055 3.846 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.825 -4.320 4.871 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.279 -3.983 3.902 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.353 -3.892 5.678 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.682 -2.550 6.080 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.186 -2.048 6.887 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.224 -0.858 5.979 1.00 0.00 H new ATOM 174 N SER A 13 5.442 -2.730 1.615 1.00 0.00 N ATOM 175 CA SER A 13 5.683 -3.844 0.708 1.00 0.00 C ATOM 176 C SER A 13 6.707 -3.447 -0.357 1.00 0.00 C ATOM 177 O SER A 13 7.685 -4.162 -0.564 1.00 0.00 O ATOM 178 CB SER A 13 4.364 -4.300 0.075 1.00 0.00 C ATOM 179 OG SER A 13 4.594 -5.380 -0.804 1.00 0.00 O ATOM 0 H SER A 13 4.475 -2.406 1.620 1.00 0.00 H new ATOM 0 HA SER A 13 6.095 -4.683 1.269 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.662 -4.598 0.854 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.906 -3.472 -0.466 1.00 0.00 H new ATOM 0 HG SER A 13 3.745 -5.665 -1.202 1.00 0.00 H new ATOM 185 N GLN A 14 6.488 -2.295 -1.005 1.00 0.00 N ATOM 186 CA GLN A 14 7.382 -1.740 -2.010 1.00 0.00 C ATOM 187 C GLN A 14 8.775 -1.483 -1.429 1.00 0.00 C ATOM 188 O GLN A 14 9.769 -1.778 -2.086 1.00 0.00 O ATOM 189 CB GLN A 14 6.768 -0.455 -2.583 1.00 0.00 C ATOM 190 CG GLN A 14 7.621 0.138 -3.711 1.00 0.00 C ATOM 191 CD GLN A 14 6.979 1.396 -4.289 1.00 0.00 C ATOM 192 OE1 GLN A 14 7.464 2.503 -4.062 1.00 0.00 O ATOM 193 NE2 GLN A 14 5.888 1.229 -5.041 1.00 0.00 N ATOM 0 H GLN A 14 5.665 -1.717 -0.836 1.00 0.00 H new ATOM 0 HA GLN A 14 7.503 -2.462 -2.817 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.767 -0.668 -2.959 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.659 0.281 -1.786 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.615 0.376 -3.332 1.00 0.00 H new ATOM 0 HG3 GLN A 14 7.750 -0.603 -4.500 1.00 0.00 H new ATOM 0 HE21 GLN A 14 5.519 0.292 -5.204 1.00 0.00 H new ATOM 0 HE22 GLN A 14 5.424 2.038 -5.453 1.00 0.00 H new ATOM 202 N GLU A 15 8.849 -0.930 -0.211 1.00 0.00 N ATOM 203 CA GLU A 15 10.103 -0.566 0.432 1.00 0.00 C ATOM 204 C GLU A 15 10.962 -1.803 0.708 1.00 0.00 C ATOM 205 O GLU A 15 12.130 -1.834 0.328 1.00 0.00 O ATOM 206 CB GLU A 15 9.810 0.224 1.716 1.00 0.00 C ATOM 207 CG GLU A 15 11.081 0.732 2.407 1.00 0.00 C ATOM 208 CD GLU A 15 11.887 1.669 1.509 1.00 0.00 C ATOM 209 OE1 GLU A 15 11.473 2.843 1.395 1.00 0.00 O ATOM 210 OE2 GLU A 15 12.899 1.195 0.947 1.00 0.00 O ATOM 0 H GLU A 15 8.026 -0.724 0.356 1.00 0.00 H new ATOM 0 HA GLU A 15 10.678 0.070 -0.241 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.169 1.072 1.476 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.255 -0.410 2.408 1.00 0.00 H new ATOM 0 HG2 GLU A 15 10.810 1.254 3.325 1.00 0.00 H new ATOM 0 HG3 GLU A 15 11.701 -0.117 2.694 1.00 0.00 H new ATOM 217 N LEU A 16 10.387 -2.822 1.358 1.00 0.00 N ATOM 218 CA LEU A 16 11.081 -4.067 1.667 1.00 0.00 C ATOM 219 C LEU A 16 11.453 -4.829 0.391 1.00 0.00 C ATOM 220 O LEU A 16 12.520 -5.435 0.342 1.00 0.00 O ATOM 221 CB LEU A 16 10.229 -4.933 2.608 1.00 0.00 C ATOM 222 CG LEU A 16 10.438 -4.647 4.108 1.00 0.00 C ATOM 223 CD1 LEU A 16 11.785 -5.192 4.603 1.00 0.00 C ATOM 224 CD2 LEU A 16 10.313 -3.163 4.477 1.00 0.00 C ATOM 0 H LEU A 16 9.421 -2.801 1.684 1.00 0.00 H new ATOM 0 HA LEU A 16 12.012 -3.822 2.178 1.00 0.00 H new ATOM 0 HB2 LEU A 16 9.177 -4.782 2.366 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.453 -5.982 2.417 1.00 0.00 H new ATOM 0 HG LEU A 16 9.626 -5.171 4.612 1.00 0.00 H new ATOM 0 HD11 LEU A 16 11.898 -4.972 5.665 1.00 0.00 H new ATOM 0 HD12 LEU A 16 11.819 -6.271 4.450 1.00 0.00 H new ATOM 0 HD13 LEU A 16 12.595 -4.721 4.046 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.472 -3.040 5.548 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.060 -2.588 3.930 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.317 -2.806 4.215 1.00 0.00 H new ATOM 236 N HIS A 17 10.599 -4.791 -0.640 1.00 0.00 N ATOM 237 CA HIS A 17 10.883 -5.395 -1.937 1.00 0.00 C ATOM 238 C HIS A 17 12.081 -4.716 -2.611 1.00 0.00 C ATOM 239 O HIS A 17 12.943 -5.396 -3.164 1.00 0.00 O ATOM 240 CB HIS A 17 9.635 -5.322 -2.823 1.00 0.00 C ATOM 241 CG HIS A 17 9.859 -5.876 -4.205 1.00 0.00 C ATOM 242 ND1 HIS A 17 10.189 -5.069 -5.284 1.00 0.00 N ATOM 243 CD2 HIS A 17 9.841 -7.157 -4.701 1.00 0.00 C ATOM 244 CE1 HIS A 17 10.347 -5.874 -6.349 1.00 0.00 C ATOM 245 NE2 HIS A 17 10.148 -7.162 -6.059 1.00 0.00 N ATOM 0 H HIS A 17 9.687 -4.336 -0.592 1.00 0.00 H new ATOM 0 HA HIS A 17 11.147 -6.442 -1.788 1.00 0.00 H new ATOM 0 HB2 HIS A 17 8.824 -5.872 -2.345 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.313 -4.284 -2.902 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.619 -8.039 -4.118 1.00 0.00 H new ATOM 0 HE1 HIS A 17 10.607 -5.517 -7.334 1.00 0.00 H new ATOM 0 HE2 HIS A 17 10.207 -7.964 -6.687 1.00 0.00 H new ATOM 253 N LYS A 18 12.127 -3.378 -2.564 1.00 0.00 N ATOM 254 CA LYS A 18 13.195 -2.569 -3.134 1.00 0.00 C ATOM 255 C LYS A 18 14.527 -2.886 -2.452 1.00 0.00 C ATOM 256 O LYS A 18 15.525 -3.117 -3.132 1.00 0.00 O ATOM 257 CB LYS A 18 12.818 -1.086 -3.000 1.00 0.00 C ATOM 258 CG LYS A 18 13.825 -0.148 -3.677 1.00 0.00 C ATOM 259 CD LYS A 18 13.521 1.325 -3.373 1.00 0.00 C ATOM 260 CE LYS A 18 12.142 1.768 -3.877 1.00 0.00 C ATOM 261 NZ LYS A 18 11.945 3.214 -3.687 1.00 0.00 N ATOM 0 H LYS A 18 11.400 -2.821 -2.115 1.00 0.00 H new ATOM 0 HA LYS A 18 13.319 -2.801 -4.192 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.832 -0.927 -3.436 1.00 0.00 H new ATOM 0 HB3 LYS A 18 12.745 -0.830 -1.943 1.00 0.00 H new ATOM 0 HG2 LYS A 18 14.832 -0.389 -3.338 1.00 0.00 H new ATOM 0 HG3 LYS A 18 13.805 -0.309 -4.755 1.00 0.00 H new ATOM 0 HD2 LYS A 18 13.578 1.487 -2.297 1.00 0.00 H new ATOM 0 HD3 LYS A 18 14.287 1.951 -3.831 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.041 1.520 -4.934 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.364 1.219 -3.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.004 3.485 -4.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.018 3.444 -2.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.674 3.736 -4.214 1.00 0.00 H new ATOM 275 N LEU A 19 14.534 -2.906 -1.112 1.00 0.00 N ATOM 276 CA LEU A 19 15.709 -3.209 -0.308 1.00 0.00 C ATOM 277 C LEU A 19 16.078 -4.687 -0.475 1.00 0.00 C ATOM 278 O LEU A 19 16.986 -5.002 -1.242 1.00 0.00 O ATOM 279 CB LEU A 19 15.434 -2.838 1.160 1.00 0.00 C ATOM 280 CG LEU A 19 15.282 -1.326 1.392 1.00 0.00 C ATOM 281 CD1 LEU A 19 14.705 -1.090 2.792 1.00 0.00 C ATOM 282 CD2 LEU A 19 16.620 -0.584 1.271 1.00 0.00 C ATOM 0 H LEU A 19 13.704 -2.707 -0.553 1.00 0.00 H new ATOM 0 HA LEU A 19 16.562 -2.619 -0.643 1.00 0.00 H new ATOM 0 HB2 LEU A 19 14.525 -3.341 1.490 1.00 0.00 H new ATOM 0 HB3 LEU A 19 16.249 -3.213 1.780 1.00 0.00 H new ATOM 0 HG LEU A 19 14.614 -0.937 0.623 1.00 0.00 H new ATOM 0 HD11 LEU A 19 14.594 -0.019 2.964 1.00 0.00 H new ATOM 0 HD12 LEU A 19 13.731 -1.573 2.870 1.00 0.00 H new ATOM 0 HD13 LEU A 19 15.379 -1.510 3.539 1.00 0.00 H new ATOM 0 HD21 LEU A 19 16.462 0.481 1.443 1.00 0.00 H new ATOM 0 HD22 LEU A 19 17.319 -0.971 2.012 1.00 0.00 H new ATOM 0 HD23 LEU A 19 17.030 -0.734 0.272 1.00 0.00 H new ATOM 294 N GLN A 20 15.361 -5.572 0.232 1.00 0.00 N ATOM 295 CA GLN A 20 15.469 -7.026 0.186 1.00 0.00 C ATOM 296 C GLN A 20 16.844 -7.505 0.665 1.00 0.00 C ATOM 297 O GLN A 20 16.979 -7.916 1.816 1.00 0.00 O ATOM 298 CB GLN A 20 15.037 -7.551 -1.195 1.00 0.00 C ATOM 299 CG GLN A 20 14.739 -9.057 -1.218 1.00 0.00 C ATOM 300 CD GLN A 20 15.998 -9.918 -1.287 1.00 0.00 C ATOM 301 OE1 GLN A 20 16.567 -10.094 -2.362 1.00 0.00 O ATOM 302 NE2 GLN A 20 16.426 -10.473 -0.149 1.00 0.00 N ATOM 0 H GLN A 20 14.646 -5.265 0.892 1.00 0.00 H new ATOM 0 HA GLN A 20 14.771 -7.468 0.898 1.00 0.00 H new ATOM 0 HB2 GLN A 20 14.148 -7.009 -1.518 1.00 0.00 H new ATOM 0 HB3 GLN A 20 15.823 -7.334 -1.918 1.00 0.00 H new ATOM 0 HG2 GLN A 20 14.173 -9.323 -0.325 1.00 0.00 H new ATOM 0 HG3 GLN A 20 14.105 -9.282 -2.076 1.00 0.00 H new ATOM 0 HE21 GLN A 20 15.924 -10.301 0.722 1.00 0.00 H new ATOM 0 HE22 GLN A 20 17.254 -11.068 -0.152 1.00 0.00 H new ATOM 311 N THR A 21 17.859 -7.443 -0.206 1.00 0.00 N ATOM 312 CA THR A 21 19.243 -7.748 0.126 1.00 0.00 C ATOM 313 C THR A 21 19.901 -6.505 0.728 1.00 0.00 C ATOM 314 O THR A 21 20.495 -6.591 1.800 1.00 0.00 O ATOM 315 CB THR A 21 19.990 -8.229 -1.127 1.00 0.00 C ATOM 316 OG1 THR A 21 19.317 -9.340 -1.680 1.00 0.00 O ATOM 317 CG2 THR A 21 21.426 -8.652 -0.796 1.00 0.00 C ATOM 0 H THR A 21 17.731 -7.173 -1.181 1.00 0.00 H new ATOM 0 HA THR A 21 19.282 -8.551 0.862 1.00 0.00 H new ATOM 0 HB THR A 21 20.019 -7.400 -1.834 1.00 0.00 H new ATOM 0 HG1 THR A 21 19.793 -9.646 -2.480 1.00 0.00 H new ATOM 0 HG21 THR A 21 21.925 -8.987 -1.705 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.967 -7.804 -0.376 1.00 0.00 H new ATOM 0 HG23 THR A 21 21.408 -9.466 -0.071 1.00 0.00 H new ATOM 325 N TYR A 22 19.780 -5.363 0.033 1.00 0.00 N ATOM 326 CA TYR A 22 20.359 -4.068 0.381 1.00 0.00 C ATOM 327 C TYR A 22 21.823 -4.172 0.838 1.00 0.00 C ATOM 328 O TYR A 22 22.116 -3.947 2.011 1.00 0.00 O ATOM 329 CB TYR A 22 19.448 -3.280 1.343 1.00 0.00 C ATOM 330 CG TYR A 22 19.186 -3.873 2.719 1.00 0.00 C ATOM 331 CD1 TYR A 22 18.189 -4.852 2.886 1.00 0.00 C ATOM 332 CD2 TYR A 22 19.849 -3.361 3.851 1.00 0.00 C ATOM 333 CE1 TYR A 22 17.915 -5.375 4.160 1.00 0.00 C ATOM 334 CE2 TYR A 22 19.571 -3.878 5.127 1.00 0.00 C ATOM 335 CZ TYR A 22 18.611 -4.893 5.282 1.00 0.00 C ATOM 336 OH TYR A 22 18.355 -5.413 6.517 1.00 0.00 O ATOM 0 H TYR A 22 19.245 -5.323 -0.834 1.00 0.00 H new ATOM 0 HA TYR A 22 20.406 -3.475 -0.533 1.00 0.00 H new ATOM 0 HB2 TYR A 22 19.884 -2.291 1.482 1.00 0.00 H new ATOM 0 HB3 TYR A 22 18.486 -3.137 0.851 1.00 0.00 H new ATOM 0 HD1 TYR A 22 17.632 -5.203 2.030 1.00 0.00 H new ATOM 0 HD2 TYR A 22 20.574 -2.568 3.738 1.00 0.00 H new ATOM 0 HE1 TYR A 22 17.170 -6.148 4.278 1.00 0.00 H new ATOM 0 HE2 TYR A 22 20.095 -3.495 5.990 1.00 0.00 H new ATOM 0 HH TYR A 22 18.922 -4.970 7.182 1.00 0.00 H new ATOM 346 N PRO A 23 22.762 -4.490 -0.072 1.00 0.00 N ATOM 347 CA PRO A 23 24.183 -4.508 0.241 1.00 0.00 C ATOM 348 C PRO A 23 24.652 -3.094 0.593 1.00 0.00 C ATOM 349 O PRO A 23 25.302 -2.900 1.618 1.00 0.00 O ATOM 350 CB PRO A 23 24.878 -5.078 -0.998 1.00 0.00 C ATOM 351 CG PRO A 23 23.924 -4.737 -2.142 1.00 0.00 C ATOM 352 CD PRO A 23 22.543 -4.770 -1.484 1.00 0.00 C ATOM 0 HA PRO A 23 24.419 -5.124 1.109 1.00 0.00 H new ATOM 0 HB2 PRO A 23 25.859 -4.628 -1.148 1.00 0.00 H new ATOM 0 HB3 PRO A 23 25.030 -6.154 -0.912 1.00 0.00 H new ATOM 0 HG2 PRO A 23 24.142 -3.757 -2.567 1.00 0.00 H new ATOM 0 HG3 PRO A 23 23.998 -5.460 -2.954 1.00 0.00 H new ATOM 0 HD2 PRO A 23 21.881 -4.028 -1.930 1.00 0.00 H new ATOM 0 HD3 PRO A 23 22.070 -5.742 -1.620 1.00 0.00 H new ATOM 360 N ARG A 24 24.260 -2.104 -0.220 1.00 0.00 N ATOM 361 CA ARG A 24 24.401 -0.694 0.101 1.00 0.00 C ATOM 362 C ARG A 24 23.544 -0.372 1.327 1.00 0.00 C ATOM 363 O ARG A 24 22.367 -0.729 1.375 1.00 0.00 O ATOM 364 CB ARG A 24 23.977 0.147 -1.116 1.00 0.00 C ATOM 365 CG ARG A 24 23.763 1.641 -0.818 1.00 0.00 C ATOM 366 CD ARG A 24 25.025 2.353 -0.318 1.00 0.00 C ATOM 367 NE ARG A 24 24.710 3.699 0.175 1.00 0.00 N ATOM 368 CZ ARG A 24 24.519 4.787 -0.591 1.00 0.00 C ATOM 369 NH1 ARG A 24 24.637 4.728 -1.925 1.00 0.00 N ATOM 370 NH2 ARG A 24 24.204 5.952 -0.010 1.00 0.00 N ATOM 0 H ARG A 24 23.831 -2.272 -1.130 1.00 0.00 H new ATOM 0 HA ARG A 24 25.439 -0.456 0.335 1.00 0.00 H new ATOM 0 HB2 ARG A 24 24.737 0.050 -1.891 1.00 0.00 H new ATOM 0 HB3 ARG A 24 23.053 -0.265 -1.522 1.00 0.00 H new ATOM 0 HG2 ARG A 24 23.410 2.137 -1.722 1.00 0.00 H new ATOM 0 HG3 ARG A 24 22.977 1.745 -0.070 1.00 0.00 H new ATOM 0 HD2 ARG A 24 25.485 1.769 0.479 1.00 0.00 H new ATOM 0 HD3 ARG A 24 25.754 2.419 -1.126 1.00 0.00 H new ATOM 0 HE ARG A 24 24.629 3.819 1.185 1.00 0.00 H new ATOM 0 HH11 ARG A 24 24.876 3.846 -2.377 1.00 0.00 H new ATOM 0 HH12 ARG A 24 24.488 5.566 -2.488 1.00 0.00 H new ATOM 0 HH21 ARG A 24 24.111 6.007 1.004 1.00 0.00 H new ATOM 0 HH22 ARG A 24 24.057 6.784 -0.582 1.00 0.00 H new ATOM 384 N THR A 25 24.141 0.326 2.299 1.00 0.00 N ATOM 385 CA THR A 25 23.454 0.880 3.453 1.00 0.00 C ATOM 386 C THR A 25 24.174 2.157 3.892 1.00 0.00 C ATOM 387 O THR A 25 25.402 2.186 3.956 1.00 0.00 O ATOM 388 CB THR A 25 23.345 -0.169 4.574 1.00 0.00 C ATOM 389 OG1 THR A 25 22.632 0.373 5.666 1.00 0.00 O ATOM 390 CG2 THR A 25 24.700 -0.693 5.063 1.00 0.00 C ATOM 0 H THR A 25 25.142 0.522 2.297 1.00 0.00 H new ATOM 0 HA THR A 25 22.430 1.148 3.194 1.00 0.00 H new ATOM 0 HB THR A 25 22.816 -1.020 4.146 1.00 0.00 H new ATOM 0 HG1 THR A 25 23.194 1.027 6.132 1.00 0.00 H new ATOM 0 HG21 THR A 25 24.543 -1.428 5.852 1.00 0.00 H new ATOM 0 HG22 THR A 25 25.231 -1.160 4.233 1.00 0.00 H new ATOM 0 HG23 THR A 25 25.292 0.136 5.452 1.00 0.00 H new ATOM 398 N ASP A 26 23.391 3.208 4.177 1.00 0.00 N ATOM 399 CA ASP A 26 23.833 4.509 4.666 1.00 0.00 C ATOM 400 C ASP A 26 24.599 5.296 3.596 1.00 0.00 C ATOM 401 O ASP A 26 24.046 6.223 3.007 1.00 0.00 O ATOM 402 CB ASP A 26 24.610 4.386 5.989 1.00 0.00 C ATOM 403 CG ASP A 26 23.814 3.616 7.041 1.00 0.00 C ATOM 404 OD1 ASP A 26 22.933 4.247 7.664 1.00 0.00 O ATOM 405 OD2 ASP A 26 24.097 2.408 7.199 1.00 0.00 O ATOM 0 H ASP A 26 22.378 3.164 4.064 1.00 0.00 H new ATOM 0 HA ASP A 26 22.940 5.093 4.887 1.00 0.00 H new ATOM 0 HB2 ASP A 26 25.559 3.881 5.808 1.00 0.00 H new ATOM 0 HB3 ASP A 26 24.846 5.381 6.367 1.00 0.00 H new ATOM 410 N VAL A 27 25.870 4.940 3.371 1.00 0.00 N ATOM 411 CA VAL A 27 26.794 5.614 2.463 1.00 0.00 C ATOM 412 C VAL A 27 27.474 4.603 1.534 1.00 0.00 C ATOM 413 O VAL A 27 27.740 4.919 0.375 1.00 0.00 O ATOM 414 CB VAL A 27 27.821 6.447 3.255 1.00 0.00 C ATOM 415 CG1 VAL A 27 27.126 7.581 4.020 1.00 0.00 C ATOM 416 CG2 VAL A 27 28.657 5.611 4.234 1.00 0.00 C ATOM 0 H VAL A 27 26.296 4.140 3.839 1.00 0.00 H new ATOM 0 HA VAL A 27 26.228 6.303 1.836 1.00 0.00 H new ATOM 0 HB VAL A 27 28.505 6.859 2.513 1.00 0.00 H new ATOM 0 HG11 VAL A 27 27.869 8.156 4.572 1.00 0.00 H new ATOM 0 HG12 VAL A 27 26.612 8.234 3.315 1.00 0.00 H new ATOM 0 HG13 VAL A 27 26.402 7.159 4.717 1.00 0.00 H new ATOM 0 HG21 VAL A 27 29.359 6.259 4.758 1.00 0.00 H new ATOM 0 HG22 VAL A 27 27.998 5.130 4.957 1.00 0.00 H new ATOM 0 HG23 VAL A 27 29.208 4.849 3.683 1.00 0.00 H new ATOM 426 N GLY A 28 27.745 3.391 2.035 1.00 0.00 N ATOM 427 CA GLY A 28 28.390 2.326 1.288 1.00 0.00 C ATOM 428 C GLY A 28 28.249 1.029 2.076 1.00 0.00 C ATOM 429 O GLY A 28 27.133 0.543 2.248 1.00 0.00 O ATOM 0 H GLY A 28 27.513 3.127 2.993 1.00 0.00 H new ATOM 0 HA2 GLY A 28 27.933 2.223 0.304 1.00 0.00 H new ATOM 0 HA3 GLY A 28 29.443 2.559 1.128 1.00 0.00 H new ATOM 433 N ALA A 29 29.377 0.495 2.567 1.00 0.00 N ATOM 434 CA ALA A 29 29.446 -0.676 3.433 1.00 0.00 C ATOM 435 C ALA A 29 28.676 -1.859 2.841 1.00 0.00 C ATOM 436 O ALA A 29 27.542 -2.114 3.241 1.00 0.00 O ATOM 437 CB ALA A 29 28.958 -0.312 4.841 1.00 0.00 C ATOM 0 H ALA A 29 30.296 0.886 2.360 1.00 0.00 H new ATOM 0 HA ALA A 29 30.485 -0.996 3.508 1.00 0.00 H new ATOM 0 HB1 ALA A 29 29.012 -1.191 5.483 1.00 0.00 H new ATOM 0 HB2 ALA A 29 29.588 0.477 5.252 1.00 0.00 H new ATOM 0 HB3 ALA A 29 27.927 0.037 4.790 1.00 0.00 H new ATOM 443 N GLY A 30 29.299 -2.565 1.886 1.00 0.00 N ATOM 444 CA GLY A 30 28.712 -3.688 1.167 1.00 0.00 C ATOM 445 C GLY A 30 28.436 -4.865 2.102 1.00 0.00 C ATOM 446 O GLY A 30 29.268 -5.762 2.233 1.00 0.00 O ATOM 0 H GLY A 30 30.253 -2.358 1.589 1.00 0.00 H new ATOM 0 HA2 GLY A 30 27.783 -3.373 0.692 1.00 0.00 H new ATOM 0 HA3 GLY A 30 29.385 -4.004 0.370 1.00 0.00 H new ATOM 450 N THR A 31 27.266 -4.843 2.752 1.00 0.00 N ATOM 451 CA THR A 31 26.841 -5.798 3.763 1.00 0.00 C ATOM 452 C THR A 31 25.310 -5.860 3.717 1.00 0.00 C ATOM 453 O THR A 31 24.668 -4.817 3.845 1.00 0.00 O ATOM 454 CB THR A 31 27.331 -5.338 5.147 1.00 0.00 C ATOM 455 OG1 THR A 31 28.737 -5.198 5.149 1.00 0.00 O ATOM 456 CG2 THR A 31 26.940 -6.335 6.243 1.00 0.00 C ATOM 0 H THR A 31 26.564 -4.124 2.574 1.00 0.00 H new ATOM 0 HA THR A 31 27.260 -6.786 3.575 1.00 0.00 H new ATOM 0 HB THR A 31 26.856 -4.379 5.353 1.00 0.00 H new ATOM 0 HG1 THR A 31 29.035 -4.903 6.035 1.00 0.00 H new ATOM 0 HG21 THR A 31 27.303 -5.977 7.207 1.00 0.00 H new ATOM 0 HG22 THR A 31 25.855 -6.431 6.277 1.00 0.00 H new ATOM 0 HG23 THR A 31 27.384 -7.307 6.026 1.00 0.00 H new ATOM 464 N PRO A 32 24.702 -7.044 3.527 1.00 0.00 N ATOM 465 CA PRO A 32 23.262 -7.178 3.375 1.00 0.00 C ATOM 466 C PRO A 32 22.543 -7.013 4.716 1.00 0.00 C ATOM 467 O PRO A 32 23.138 -7.179 5.780 1.00 0.00 O ATOM 468 CB PRO A 32 23.049 -8.574 2.786 1.00 0.00 C ATOM 469 CG PRO A 32 24.215 -9.367 3.373 1.00 0.00 C ATOM 470 CD PRO A 32 25.348 -8.340 3.386 1.00 0.00 C ATOM 0 HA PRO A 32 22.848 -6.404 2.728 1.00 0.00 H new ATOM 0 HB2 PRO A 32 22.086 -8.994 3.077 1.00 0.00 H new ATOM 0 HB3 PRO A 32 23.075 -8.562 1.696 1.00 0.00 H new ATOM 0 HG2 PRO A 32 23.991 -9.735 4.374 1.00 0.00 H new ATOM 0 HG3 PRO A 32 24.462 -10.235 2.762 1.00 0.00 H new ATOM 0 HD2 PRO A 32 26.036 -8.526 4.211 1.00 0.00 H new ATOM 0 HD3 PRO A 32 25.931 -8.389 2.467 1.00 0.00 H new HETATM 478 N NH2 A 41 21.251 -6.681 4.665 1.00 0.00 N TER 481 NH2 A 41 HETATM 482 C1 NAG A 33 -9.331 0.664 1.744 1.00 0.00 C HETATM 483 C2 NAG A 33 -10.699 0.719 2.424 1.00 0.00 C HETATM 484 C3 NAG A 33 -11.225 -0.699 2.636 1.00 0.00 C HETATM 485 C4 NAG A 33 -11.203 -1.497 1.322 1.00 0.00 C HETATM 486 C5 NAG A 33 -9.836 -1.408 0.630 1.00 0.00 C HETATM 487 C6 NAG A 33 -9.838 -2.078 -0.749 1.00 0.00 C HETATM 488 C7 NAG A 33 -10.825 2.694 3.898 1.00 0.00 C HETATM 489 C8 NAG A 33 -10.673 3.212 5.323 1.00 0.00 C HETATM 490 N2 NAG A 33 -10.595 1.389 3.712 1.00 0.00 N HETATM 491 O3 NAG A 33 -12.539 -0.652 3.150 1.00 0.00 O HETATM 492 O5 NAG A 33 -9.440 -0.038 0.503 1.00 0.00 O HETATM 493 O6 NAG A 33 -10.783 -1.468 -1.602 1.00 0.00 O HETATM 494 O7 NAG A 33 -11.140 3.461 2.989 1.00 0.00 O HETATM 0 HO6 NAG A 33 -10.767 -1.909 -2.477 1.00 0.00 H new HETATM 0 HO3 NAG A 33 -13.081 -1.350 2.726 1.00 0.00 H new HETATM 0 HN2 NAG A 33 -10.331 0.829 4.523 1.00 0.00 H new HETATM 0 H83 NAG A 33 -11.372 2.690 5.977 1.00 0.00 H new HETATM 0 H82 NAG A 33 -9.654 3.036 5.667 1.00 0.00 H new HETATM 0 H81 NAG A 33 -10.885 4.281 5.346 1.00 0.00 H new HETATM 0 H62 NAG A 33 -8.845 -2.011 -1.192 1.00 0.00 H new HETATM 0 H61 NAG A 33 -10.068 -3.138 -0.643 1.00 0.00 H new HETATM 0 H5 NAG A 33 -9.121 -1.944 1.254 1.00 0.00 H new HETATM 0 H3 NAG A 33 -10.575 -1.202 3.351 1.00 0.00 H new HETATM 0 H2 NAG A 33 -11.385 1.275 1.785 1.00 0.00 H new HETATM 508 C1 NAG A 34 -11.293 -3.545 2.710 1.00 0.00 C HETATM 509 C2 NAG A 34 -11.679 -5.017 2.634 1.00 0.00 C HETATM 510 C3 NAG A 34 -11.305 -5.696 3.950 1.00 0.00 C HETATM 511 C4 NAG A 34 -9.821 -5.479 4.269 1.00 0.00 C HETATM 512 C5 NAG A 34 -9.520 -3.970 4.250 1.00 0.00 C HETATM 513 C6 NAG A 34 -8.062 -3.593 4.523 1.00 0.00 C HETATM 514 C7 NAG A 34 -13.629 -5.264 1.160 1.00 0.00 C HETATM 515 C8 NAG A 34 -15.147 -5.382 1.079 1.00 0.00 C HETATM 516 N2 NAG A 34 -13.105 -5.151 2.386 1.00 0.00 N HETATM 517 O1 NAG A 34 -11.560 -2.890 1.506 1.00 0.00 O HETATM 518 O3 NAG A 34 -11.602 -7.074 3.889 1.00 0.00 O HETATM 519 O5 NAG A 34 -9.891 -3.443 2.971 1.00 0.00 O HETATM 520 O6 NAG A 34 -7.824 -2.251 4.157 1.00 0.00 O HETATM 521 O7 NAG A 34 -12.950 -5.273 0.134 1.00 0.00 O HETATM 0 HO6 NAG A 34 -8.439 -1.994 3.438 1.00 0.00 H new HETATM 0 HO3 NAG A 34 -10.792 -7.573 3.656 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -13.738 -5.159 3.186 1.00 0.00 H new HETATM 0 H83 NAG A 34 -15.473 -6.267 1.625 1.00 0.00 H new HETATM 0 H82 NAG A 34 -15.605 -4.496 1.518 1.00 0.00 H new HETATM 0 H81 NAG A 34 -15.450 -5.468 0.035 1.00 0.00 H new HETATM 0 H62 NAG A 34 -7.835 -3.734 5.580 1.00 0.00 H new HETATM 0 H61 NAG A 34 -7.398 -4.252 3.964 1.00 0.00 H new HETATM 0 H5 NAG A 34 -10.100 -3.543 5.068 1.00 0.00 H new HETATM 0 H3 NAG A 34 -11.894 -5.247 4.750 1.00 0.00 H new HETATM 0 H2 NAG A 34 -11.144 -5.493 1.812 1.00 0.00 H new HETATM 0 H1 NAG A 34 -11.877 -3.081 3.505 1.00 0.00 H new HETATM 535 C1 MAN A 35 -8.252 -6.556 5.848 1.00 0.00 C HETATM 536 C2 MAN A 35 -8.268 -7.382 7.133 1.00 0.00 C HETATM 537 C3 MAN A 35 -6.877 -7.957 7.403 1.00 0.00 C HETATM 538 C4 MAN A 35 -6.352 -8.701 6.174 1.00 0.00 C HETATM 539 C5 MAN A 35 -6.427 -7.791 4.946 1.00 0.00 C HETATM 540 C6 MAN A 35 -5.932 -8.456 3.665 1.00 0.00 C HETATM 541 O1 MAN A 35 -9.536 -6.091 5.550 1.00 0.00 O HETATM 542 O2 MAN A 35 -9.213 -8.426 7.026 1.00 0.00 O HETATM 543 O4 MAN A 35 -5.021 -9.115 6.399 1.00 0.00 O HETATM 544 O5 MAN A 35 -7.778 -7.352 4.758 1.00 0.00 O HETATM 0 HO4 MAN A 35 -4.877 -9.247 7.359 1.00 0.00 H new HETATM 0 HO2 MAN A 35 -9.908 -8.174 6.383 1.00 0.00 H new HETATM 0 H5 MAN A 35 -5.764 -6.948 5.142 1.00 0.00 H new HETATM 0 H4 MAN A 35 -6.968 -9.582 5.995 1.00 0.00 H new HETATM 0 H2 MAN A 35 -8.550 -6.736 7.965 1.00 0.00 H new HETATM 0 H1 MAN A 35 -7.587 -5.705 5.997 1.00 0.00 H new HETATM 554 C1 MAN A 36 -5.607 -8.050 1.386 1.00 0.00 C HETATM 555 C2 MAN A 36 -4.478 -7.200 0.812 1.00 0.00 C HETATM 556 C3 MAN A 36 -4.994 -5.802 0.437 1.00 0.00 C HETATM 557 C4 MAN A 36 -6.241 -5.881 -0.454 1.00 0.00 C HETATM 558 C5 MAN A 36 -7.283 -6.794 0.207 1.00 0.00 C HETATM 559 C6 MAN A 36 -8.554 -6.961 -0.638 1.00 0.00 C HETATM 560 O1 MAN A 36 -6.060 -7.518 2.595 1.00 0.00 O HETATM 561 O2 MAN A 36 -3.928 -7.860 -0.307 1.00 0.00 O HETATM 562 O4 MAN A 36 -6.784 -4.591 -0.641 1.00 0.00 O HETATM 563 O5 MAN A 36 -6.706 -8.083 0.465 1.00 0.00 O HETATM 0 HO4 MAN A 36 -7.357 -4.589 -1.436 1.00 0.00 H new HETATM 0 HO2 MAN A 36 -4.625 -8.385 -0.753 1.00 0.00 H new HETATM 0 H5 MAN A 36 -7.578 -6.314 1.140 1.00 0.00 H new HETATM 0 H4 MAN A 36 -5.964 -6.290 -1.425 1.00 0.00 H new HETATM 0 H2 MAN A 36 -3.699 -7.069 1.563 1.00 0.00 H new HETATM 0 H1 MAN A 36 -5.222 -9.056 1.554 1.00 0.00 H new HETATM 573 C1 MAN A 37 -6.378 -8.347 9.745 1.00 0.00 C HETATM 574 C2 MAN A 37 -6.245 -9.475 10.768 1.00 0.00 C HETATM 575 C3 MAN A 37 -7.627 -9.978 11.180 1.00 0.00 C HETATM 576 C4 MAN A 37 -8.472 -8.819 11.705 1.00 0.00 C HETATM 577 C5 MAN A 37 -8.521 -7.689 10.670 1.00 0.00 C HETATM 578 C6 MAN A 37 -9.283 -6.460 11.170 1.00 0.00 C HETATM 579 O1 MAN A 37 -6.913 -8.850 8.536 1.00 0.00 O HETATM 580 O3 MAN A 37 -7.508 -10.981 12.166 1.00 0.00 O HETATM 581 O4 MAN A 37 -9.776 -9.272 11.998 1.00 0.00 O HETATM 582 O5 MAN A 37 -7.190 -7.302 10.298 1.00 0.00 O HETATM 583 O6 MAN A 37 -8.663 -5.920 12.317 1.00 0.00 O HETATM 0 HO6 MAN A 37 -7.712 -6.157 12.317 1.00 0.00 H new HETATM 0 HO4 MAN A 37 -10.209 -8.645 12.615 1.00 0.00 H new HETATM 0 HO3 MAN A 37 -8.302 -10.971 12.740 1.00 0.00 H new HETATM 0 H62 MAN A 37 -9.323 -5.706 10.384 1.00 0.00 H new HETATM 0 H61 MAN A 37 -10.312 -6.734 11.402 1.00 0.00 H new HETATM 0 H5 MAN A 37 -9.058 -8.080 9.806 1.00 0.00 H new HETATM 0 H4 MAN A 37 -8.019 -8.433 12.618 1.00 0.00 H new HETATM 0 H3 MAN A 37 -8.120 -10.405 10.307 1.00 0.00 H new HETATM 0 H1 MAN A 37 -5.397 -7.930 9.516 1.00 0.00 H new HETATM 594 C1 MAN A 38 -9.800 -7.985 1.084 1.00 0.00 C HETATM 595 C2 MAN A 38 -9.359 -9.186 1.927 1.00 0.00 C HETATM 596 C3 MAN A 38 -9.994 -10.469 1.401 1.00 0.00 C HETATM 597 C4 MAN A 38 -11.511 -10.309 1.342 1.00 0.00 C HETATM 598 C5 MAN A 38 -11.882 -9.071 0.514 1.00 0.00 C HETATM 599 C6 MAN A 38 -13.392 -8.826 0.477 1.00 0.00 C HETATM 600 O1 MAN A 38 -9.327 -8.098 -0.229 1.00 0.00 O HETATM 601 O2 MAN A 38 -9.712 -8.990 3.279 1.00 0.00 O HETATM 602 O3 MAN A 38 -9.647 -11.559 2.229 1.00 0.00 O HETATM 603 O4 MAN A 38 -12.090 -11.468 0.783 1.00 0.00 O HETATM 604 O5 MAN A 38 -11.233 -7.903 1.043 1.00 0.00 O HETATM 605 O6 MAN A 38 -13.891 -8.586 1.776 1.00 0.00 O HETATM 0 HO6 MAN A 38 -13.226 -8.088 2.295 1.00 0.00 H new HETATM 0 HO4 MAN A 38 -13.037 -11.513 1.031 1.00 0.00 H new HETATM 0 HO3 MAN A 38 -10.396 -12.189 2.272 1.00 0.00 H new HETATM 0 HO2 MAN A 38 -9.031 -8.440 3.719 1.00 0.00 H new HETATM 0 H62 MAN A 38 -13.611 -7.973 -0.165 1.00 0.00 H new HETATM 0 H61 MAN A 38 -13.895 -9.690 0.043 1.00 0.00 H new HETATM 0 H5 MAN A 38 -11.544 -9.263 -0.504 1.00 0.00 H new HETATM 0 H4 MAN A 38 -11.896 -10.174 2.353 1.00 0.00 H new HETATM 0 H3 MAN A 38 -9.621 -10.665 0.396 1.00 0.00 H new HETATM 0 H2 MAN A 38 -8.275 -9.279 1.855 1.00 0.00 H new HETATM 0 H1 MAN A 38 -9.387 -7.088 1.546 1.00 0.00 H new HETATM 617 C1 MAN A 39 -3.596 -5.105 -1.505 1.00 0.00 C HETATM 618 C2 MAN A 39 -2.145 -4.663 -1.701 1.00 0.00 C HETATM 619 C3 MAN A 39 -1.999 -3.163 -1.449 1.00 0.00 C HETATM 620 C4 MAN A 39 -2.958 -2.398 -2.357 1.00 0.00 C HETATM 621 C5 MAN A 39 -4.390 -2.898 -2.125 1.00 0.00 C HETATM 622 C6 MAN A 39 -5.420 -2.203 -3.018 1.00 0.00 C HETATM 623 O1 MAN A 39 -3.932 -4.995 -0.131 1.00 0.00 O HETATM 624 O2 MAN A 39 -1.719 -4.983 -3.009 1.00 0.00 O HETATM 625 O3 MAN A 39 -0.670 -2.754 -1.684 1.00 0.00 O HETATM 626 O4 MAN A 39 -2.859 -1.013 -2.105 1.00 0.00 O HETATM 627 O5 MAN A 39 -4.450 -4.315 -2.345 1.00 0.00 O HETATM 628 O6 MAN A 39 -5.136 -2.432 -4.381 1.00 0.00 O HETATM 0 HO6 MAN A 39 -4.633 -3.268 -4.474 1.00 0.00 H new HETATM 0 HO4 MAN A 39 -2.519 -0.869 -1.197 1.00 0.00 H new HETATM 0 HO3 MAN A 39 -0.646 -1.784 -1.821 1.00 0.00 H new HETATM 0 HO2 MAN A 39 -1.011 -4.364 -3.283 1.00 0.00 H new HETATM 0 H62 MAN A 39 -6.419 -2.571 -2.783 1.00 0.00 H new HETATM 0 H61 MAN A 39 -5.419 -1.132 -2.816 1.00 0.00 H new HETATM 0 H5 MAN A 39 -4.644 -2.657 -1.093 1.00 0.00 H new HETATM 0 H4 MAN A 39 -2.693 -2.572 -3.400 1.00 0.00 H new HETATM 0 H3 MAN A 39 -2.244 -2.949 -0.409 1.00 0.00 H new HETATM 0 H2 MAN A 39 -1.519 -5.192 -0.982 1.00 0.00 H new HETATM 0 H1 MAN A 39 -3.729 -6.147 -1.795 1.00 0.00 H new HETATM 640 C1 MAN A 40 -4.165 -9.364 12.028 1.00 0.00 C HETATM 641 C2 MAN A 40 -4.019 -10.817 12.484 1.00 0.00 C HETATM 642 C3 MAN A 40 -4.479 -10.960 13.936 1.00 0.00 C HETATM 643 C4 MAN A 40 -3.745 -9.966 14.836 1.00 0.00 C HETATM 644 C5 MAN A 40 -3.888 -8.541 14.286 1.00 0.00 C HETATM 645 C6 MAN A 40 -3.092 -7.520 15.100 1.00 0.00 C HETATM 646 O1 MAN A 40 -5.526 -8.991 11.923 1.00 0.00 O HETATM 647 O2 MAN A 40 -2.672 -11.222 12.358 1.00 0.00 O HETATM 648 O3 MAN A 40 -4.264 -12.281 14.387 1.00 0.00 O HETATM 649 O4 MAN A 40 -4.262 -10.040 16.148 1.00 0.00 O HETATM 650 O5 MAN A 40 -3.450 -8.502 12.920 1.00 0.00 O HETATM 651 O6 MAN A 40 -3.242 -6.229 14.549 1.00 0.00 O HETATM 0 HO6 MAN A 40 -3.301 -6.295 13.573 1.00 0.00 H new HETATM 0 HO4 MAN A 40 -3.611 -9.665 16.778 1.00 0.00 H new HETATM 0 HO3 MAN A 40 -4.560 -12.361 15.318 1.00 0.00 H new HETATM 0 HO2 MAN A 40 -2.503 -11.984 12.951 1.00 0.00 H new HETATM 0 H62 MAN A 40 -3.435 -7.523 16.135 1.00 0.00 H new HETATM 0 H61 MAN A 40 -2.038 -7.797 15.113 1.00 0.00 H new HETATM 0 H5 MAN A 40 -4.942 -8.273 14.356 1.00 0.00 H new HETATM 0 H4 MAN A 40 -2.685 -10.221 14.856 1.00 0.00 H new HETATM 0 H3 MAN A 40 -5.546 -10.741 13.983 1.00 0.00 H new HETATM 0 H2 MAN A 40 -4.642 -11.454 11.856 1.00 0.00 H new HETATM 0 H1 MAN A 40 -3.733 -9.265 11.032 1.00 0.00 H new