USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 247 hydrogens (43 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 TYR OH : rot 30:sc= 1.06 USER MOD Set 1.2: A 36 NAG O3 : rot -86:sc= 1.3 USER MOD Set 2.1: A 14 ASN : amide:sc= 1.23 X(o=2.1,f=1.8) USER MOD Set 2.2: A 15 ASN : amide:sc= 0.893 X(o=2.1,f=1.8) USER MOD Single : A 1 GLU N :NH3+ 147:sc= 2.54 (180deg=0.689) USER MOD Single : A 2 GLN : amide:sc= 0.832 K(o=0.83,f=-4.2!) USER MOD Single : A 6 GLN : amide:sc= -0.133 K(o=-0.13,f=-14!) USER MOD Single : A 10 LYS NZ :NH3+ -175:sc= 2.21 (180deg=2.13) USER MOD Single : A 19 SER OG : rot 179:sc= 3.37 USER MOD Single : A 20 GLN : amide:sc= 1.92! C(o=1.9!,f=-6.2!) USER MOD Single : A 26 SER OG : rot -44:sc= 1.06 USER MOD Single : A 27 THR OG1 : rot 104:sc= 1.25 USER MOD Single : A 32 SER OG : rot -28:sc= 1.13! USER MOD Single : A 34 NAG O1 : rot 180:sc= 0 USER MOD Single : A 34 NAG O3 : rot 68:sc= 0.842 USER MOD Single : A 34 NAG O6 : rot -111:sc= 1.23 USER MOD Single : A 35 NAG O3 : rot 154:sc= 1.89 USER MOD Single : A 35 NAG O6 : rot 180:sc= 0 USER MOD Single : A 36 NAG O4 : rot -122:sc= 1 USER MOD Single : A 36 NAG O6 : rot 180:sc= 0.918 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.005 5.981 4.371 1.00 0.00 N ATOM 2 CA GLU A 1 1.735 4.858 3.451 1.00 0.00 C ATOM 3 C GLU A 1 3.074 4.337 2.957 1.00 0.00 C ATOM 4 O GLU A 1 4.066 5.035 3.144 1.00 0.00 O ATOM 5 CB GLU A 1 0.841 5.294 2.279 1.00 0.00 C ATOM 6 CG GLU A 1 -0.658 5.148 2.570 1.00 0.00 C ATOM 7 CD GLU A 1 -1.228 6.184 3.543 1.00 0.00 C ATOM 8 OE1 GLU A 1 -0.479 6.588 4.455 1.00 0.00 O ATOM 9 OE2 GLU A 1 -2.405 6.578 3.358 1.00 0.00 O ATOM 0 H1 GLU A 1 1.242 6.683 4.295 1.00 0.00 H new ATOM 0 H2 GLU A 1 2.053 5.626 5.347 1.00 0.00 H new ATOM 0 H3 GLU A 1 2.911 6.426 4.120 1.00 0.00 H new ATOM 0 HA GLU A 1 1.193 4.070 3.973 1.00 0.00 H new ATOM 0 HB2 GLU A 1 1.057 6.334 2.034 1.00 0.00 H new ATOM 0 HB3 GLU A 1 1.092 4.701 1.400 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -1.204 5.215 1.629 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -0.840 4.152 2.974 1.00 0.00 H new ATOM 18 N GLN A 2 3.124 3.159 2.331 1.00 0.00 N ATOM 19 CA GLN A 2 4.375 2.632 1.771 1.00 0.00 C ATOM 20 C GLN A 2 4.234 2.061 0.351 1.00 0.00 C ATOM 21 O GLN A 2 5.235 1.939 -0.351 1.00 0.00 O ATOM 22 CB GLN A 2 4.956 1.584 2.733 1.00 0.00 C ATOM 23 CG GLN A 2 4.226 0.245 2.588 1.00 0.00 C ATOM 24 CD GLN A 2 4.420 -0.673 3.785 1.00 0.00 C ATOM 25 OE1 GLN A 2 3.505 -0.878 4.571 1.00 0.00 O ATOM 26 NE2 GLN A 2 5.576 -1.291 3.923 1.00 0.00 N ATOM 0 H GLN A 2 2.316 2.551 2.198 1.00 0.00 H new ATOM 0 HA GLN A 2 5.060 3.474 1.670 1.00 0.00 H new ATOM 0 HB2 GLN A 2 6.018 1.448 2.530 1.00 0.00 H new ATOM 0 HB3 GLN A 2 4.871 1.940 3.760 1.00 0.00 H new ATOM 0 HG2 GLN A 2 3.161 0.432 2.450 1.00 0.00 H new ATOM 0 HG3 GLN A 2 4.580 -0.260 1.689 1.00 0.00 H new ATOM 0 HE21 GLN A 2 6.332 -1.112 3.262 1.00 0.00 H new ATOM 0 HE22 GLN A 2 5.715 -1.948 4.691 1.00 0.00 H new ATOM 35 N CYS A 3 3.020 1.730 -0.096 1.00 0.00 N ATOM 36 CA CYS A 3 2.806 1.070 -1.381 1.00 0.00 C ATOM 37 C CYS A 3 1.531 1.580 -2.065 1.00 0.00 C ATOM 38 O CYS A 3 0.716 2.268 -1.451 1.00 0.00 O ATOM 39 CB CYS A 3 2.756 -0.444 -1.126 1.00 0.00 C ATOM 40 SG CYS A 3 1.404 -0.978 -0.045 1.00 0.00 S ATOM 0 H CYS A 3 2.161 1.913 0.423 1.00 0.00 H new ATOM 0 HA CYS A 3 3.623 1.299 -2.065 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.664 -0.958 -2.083 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.702 -0.757 -0.685 1.00 0.00 H new ATOM 45 N GLY A 4 1.351 1.221 -3.339 1.00 0.00 N ATOM 46 CA GLY A 4 0.138 1.432 -4.128 1.00 0.00 C ATOM 47 C GLY A 4 -0.367 2.874 -4.202 1.00 0.00 C ATOM 48 O GLY A 4 -0.204 3.540 -5.222 1.00 0.00 O ATOM 0 H GLY A 4 2.084 0.753 -3.872 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.322 1.079 -5.143 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.655 0.810 -3.713 1.00 0.00 H new ATOM 52 N ARG A 5 -1.029 3.332 -3.137 1.00 0.00 N ATOM 53 CA ARG A 5 -1.833 4.552 -3.108 1.00 0.00 C ATOM 54 C ARG A 5 -1.016 5.786 -2.715 1.00 0.00 C ATOM 55 O ARG A 5 -0.241 6.280 -3.527 1.00 0.00 O ATOM 56 CB ARG A 5 -3.044 4.333 -2.197 1.00 0.00 C ATOM 57 CG ARG A 5 -4.195 3.561 -2.851 1.00 0.00 C ATOM 58 CD ARG A 5 -5.392 3.444 -1.892 1.00 0.00 C ATOM 59 NE ARG A 5 -5.807 4.754 -1.353 1.00 0.00 N ATOM 60 CZ ARG A 5 -6.792 5.011 -0.510 1.00 0.00 C ATOM 61 NH1 ARG A 5 -7.629 4.094 -0.085 1.00 0.00 N ATOM 62 NH2 ARG A 5 -6.911 6.233 -0.061 1.00 0.00 N ATOM 0 H ARG A 5 -1.018 2.845 -2.241 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.188 4.761 -4.117 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.721 3.794 -1.306 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.415 5.303 -1.866 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.505 4.067 -3.765 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.855 2.566 -3.137 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.231 2.987 -2.416 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.131 2.780 -1.068 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.268 5.560 -1.670 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.536 3.130 -0.406 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.373 4.345 0.566 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.255 6.953 -0.363 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.660 6.466 0.591 1.00 0.00 H new ATOM 76 N GLN A 6 -1.158 6.312 -1.492 1.00 0.00 N ATOM 77 CA GLN A 6 -0.616 7.639 -1.166 1.00 0.00 C ATOM 78 C GLN A 6 0.922 7.662 -1.099 1.00 0.00 C ATOM 79 O GLN A 6 1.514 8.734 -1.047 1.00 0.00 O ATOM 80 CB GLN A 6 -1.244 8.207 0.121 1.00 0.00 C ATOM 81 CG GLN A 6 -2.737 8.563 0.000 1.00 0.00 C ATOM 82 CD GLN A 6 -3.624 7.328 -0.014 1.00 0.00 C ATOM 83 OE1 GLN A 6 -4.493 7.140 -0.859 1.00 0.00 O ATOM 84 NE2 GLN A 6 -3.399 6.420 0.907 1.00 0.00 N ATOM 0 H GLN A 6 -1.637 5.847 -0.720 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.896 8.292 -1.993 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.121 7.478 0.922 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -0.693 9.100 0.415 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.024 9.205 0.833 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.899 9.135 -0.914 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.677 6.575 1.610 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.946 5.559 0.919 1.00 0.00 H new ATOM 93 N ALA A 7 1.583 6.501 -1.168 1.00 0.00 N ATOM 94 CA ALA A 7 3.031 6.422 -1.338 1.00 0.00 C ATOM 95 C ALA A 7 3.465 6.337 -2.812 1.00 0.00 C ATOM 96 O ALA A 7 4.663 6.366 -3.092 1.00 0.00 O ATOM 97 CB ALA A 7 3.534 5.206 -0.563 1.00 0.00 C ATOM 0 H ALA A 7 1.125 5.592 -1.107 1.00 0.00 H new ATOM 0 HA ALA A 7 3.470 7.342 -0.953 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.615 5.125 -0.675 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.286 5.319 0.492 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.061 4.305 -0.953 1.00 0.00 H new ATOM 103 N GLY A 8 2.532 6.225 -3.762 1.00 0.00 N ATOM 104 CA GLY A 8 2.838 6.195 -5.188 1.00 0.00 C ATOM 105 C GLY A 8 3.316 4.830 -5.683 1.00 0.00 C ATOM 106 O GLY A 8 4.521 4.572 -5.740 1.00 0.00 O ATOM 0 H GLY A 8 1.535 6.152 -3.557 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.949 6.484 -5.748 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.605 6.939 -5.402 1.00 0.00 H new ATOM 110 N GLY A 9 2.376 3.957 -6.052 1.00 0.00 N ATOM 111 CA GLY A 9 2.542 2.840 -6.993 1.00 0.00 C ATOM 112 C GLY A 9 3.463 1.680 -6.596 1.00 0.00 C ATOM 113 O GLY A 9 3.357 0.607 -7.183 1.00 0.00 O ATOM 0 H GLY A 9 1.426 4.011 -5.684 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.554 2.425 -7.193 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.912 3.250 -7.933 1.00 0.00 H new ATOM 117 N LYS A 10 4.362 1.855 -5.626 1.00 0.00 N ATOM 118 CA LYS A 10 5.323 0.819 -5.231 1.00 0.00 C ATOM 119 C LYS A 10 4.627 -0.415 -4.649 1.00 0.00 C ATOM 120 O LYS A 10 3.488 -0.338 -4.191 1.00 0.00 O ATOM 121 CB LYS A 10 6.340 1.416 -4.251 1.00 0.00 C ATOM 122 CG LYS A 10 7.317 2.322 -5.012 1.00 0.00 C ATOM 123 CD LYS A 10 8.164 3.181 -4.066 1.00 0.00 C ATOM 124 CE LYS A 10 7.338 4.257 -3.351 1.00 0.00 C ATOM 125 NZ LYS A 10 6.754 5.236 -4.298 1.00 0.00 N ATOM 0 H LYS A 10 4.446 2.719 -5.091 1.00 0.00 H new ATOM 0 HA LYS A 10 5.852 0.475 -6.120 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.824 1.987 -3.479 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.885 0.619 -3.746 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.973 1.709 -5.629 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.758 2.970 -5.687 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.638 2.539 -3.324 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.964 3.658 -4.632 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.538 3.781 -2.784 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.970 4.781 -2.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.276 5.991 -3.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.510 5.649 -4.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.066 4.756 -4.913 1.00 0.00 H new ATOM 139 N LEU A 11 5.329 -1.548 -4.657 1.00 0.00 N ATOM 140 CA LEU A 11 4.801 -2.850 -4.251 1.00 0.00 C ATOM 141 C LEU A 11 5.409 -3.304 -2.917 1.00 0.00 C ATOM 142 O LEU A 11 6.193 -2.584 -2.303 1.00 0.00 O ATOM 143 CB LEU A 11 5.061 -3.867 -5.377 1.00 0.00 C ATOM 144 CG LEU A 11 4.490 -3.440 -6.738 1.00 0.00 C ATOM 145 CD1 LEU A 11 4.770 -4.535 -7.764 1.00 0.00 C ATOM 146 CD2 LEU A 11 2.979 -3.219 -6.679 1.00 0.00 C ATOM 0 H LEU A 11 6.304 -1.587 -4.953 1.00 0.00 H new ATOM 0 HA LEU A 11 3.726 -2.773 -4.089 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.136 -4.020 -5.476 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.627 -4.826 -5.096 1.00 0.00 H new ATOM 0 HG LEU A 11 4.969 -2.501 -7.016 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.367 -4.238 -8.732 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.846 -4.687 -7.850 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.297 -5.463 -7.444 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.617 -2.918 -7.662 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.487 -4.144 -6.378 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.754 -2.437 -5.954 1.00 0.00 H new ATOM 158 N CYS A 12 5.023 -4.495 -2.459 1.00 0.00 N ATOM 159 CA CYS A 12 5.393 -5.032 -1.157 1.00 0.00 C ATOM 160 C CYS A 12 6.373 -6.208 -1.281 1.00 0.00 C ATOM 161 O CYS A 12 6.506 -6.791 -2.356 1.00 0.00 O ATOM 162 CB CYS A 12 4.086 -5.433 -0.480 1.00 0.00 C ATOM 163 SG CYS A 12 3.077 -3.991 -0.079 1.00 0.00 S ATOM 0 H CYS A 12 4.430 -5.125 -2.999 1.00 0.00 H new ATOM 0 HA CYS A 12 5.924 -4.291 -0.560 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.525 -6.099 -1.136 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.303 -5.991 0.431 1.00 0.00 H new ATOM 168 N PRO A 13 7.086 -6.558 -0.200 1.00 0.00 N ATOM 169 CA PRO A 13 8.214 -7.474 -0.284 1.00 0.00 C ATOM 170 C PRO A 13 7.810 -8.953 -0.241 1.00 0.00 C ATOM 171 O PRO A 13 6.704 -9.311 0.173 1.00 0.00 O ATOM 172 CB PRO A 13 9.105 -7.106 0.907 1.00 0.00 C ATOM 173 CG PRO A 13 8.093 -6.633 1.950 1.00 0.00 C ATOM 174 CD PRO A 13 7.056 -5.902 1.099 1.00 0.00 C ATOM 0 HA PRO A 13 8.722 -7.369 -1.243 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.682 -7.961 1.261 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.819 -6.323 0.652 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.654 -7.468 2.496 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.550 -5.974 2.688 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.065 -5.966 1.548 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.298 -4.843 1.009 1.00 0.00 H new ATOM 182 N ASN A 14 8.771 -9.800 -0.633 1.00 0.00 N ATOM 183 CA ASN A 14 8.772 -11.267 -0.620 1.00 0.00 C ATOM 184 C ASN A 14 7.581 -11.914 -1.340 1.00 0.00 C ATOM 185 O ASN A 14 7.749 -12.572 -2.361 1.00 0.00 O ATOM 186 CB ASN A 14 8.932 -11.767 0.825 1.00 0.00 C ATOM 187 CG ASN A 14 9.466 -13.189 0.848 1.00 0.00 C ATOM 188 OD1 ASN A 14 10.649 -13.413 0.654 1.00 0.00 O ATOM 189 ND2 ASN A 14 8.637 -14.184 1.078 1.00 0.00 N ATOM 0 H ASN A 14 9.651 -9.440 -1.002 1.00 0.00 H new ATOM 0 HA ASN A 14 9.630 -11.590 -1.209 1.00 0.00 H new ATOM 0 HB2 ASN A 14 9.611 -11.110 1.369 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.971 -11.726 1.337 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.984 -15.143 1.094 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.648 -13.996 1.240 1.00 0.00 H new ATOM 196 N ASN A 15 6.385 -11.738 -0.789 1.00 0.00 N ATOM 197 CA ASN A 15 5.137 -12.302 -1.289 1.00 0.00 C ATOM 198 C ASN A 15 3.897 -11.540 -0.787 1.00 0.00 C ATOM 199 O ASN A 15 2.807 -12.115 -0.776 1.00 0.00 O ATOM 200 CB ASN A 15 5.083 -13.784 -0.884 1.00 0.00 C ATOM 201 CG ASN A 15 4.940 -13.964 0.619 1.00 0.00 C ATOM 202 OD1 ASN A 15 5.900 -14.234 1.325 1.00 0.00 O ATOM 203 ND2 ASN A 15 3.745 -13.783 1.141 1.00 0.00 N ATOM 0 H ASN A 15 6.254 -11.176 0.052 1.00 0.00 H new ATOM 0 HA ASN A 15 5.119 -12.206 -2.375 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.245 -14.266 -1.387 1.00 0.00 H new ATOM 0 HB3 ASN A 15 5.990 -14.285 -1.224 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.610 -13.868 2.149 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.954 -13.558 0.538 1.00 0.00 H new ATOM 210 N LEU A 16 4.046 -10.324 -0.250 1.00 0.00 N ATOM 211 CA LEU A 16 2.947 -9.673 0.449 1.00 0.00 C ATOM 212 C LEU A 16 2.039 -8.868 -0.486 1.00 0.00 C ATOM 213 O LEU A 16 2.417 -8.465 -1.585 1.00 0.00 O ATOM 214 CB LEU A 16 3.527 -8.776 1.549 1.00 0.00 C ATOM 215 CG LEU A 16 4.265 -9.538 2.659 1.00 0.00 C ATOM 216 CD1 LEU A 16 4.713 -8.537 3.723 1.00 0.00 C ATOM 217 CD2 LEU A 16 3.360 -10.556 3.349 1.00 0.00 C ATOM 0 H LEU A 16 4.909 -9.781 -0.288 1.00 0.00 H new ATOM 0 HA LEU A 16 2.316 -10.448 0.885 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.214 -8.062 1.095 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.717 -8.199 1.996 1.00 0.00 H new ATOM 0 HG LEU A 16 5.105 -10.060 2.201 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.239 -9.063 4.519 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.379 -7.801 3.273 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.841 -8.031 4.137 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.921 -11.073 4.127 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.509 -10.042 3.796 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.003 -11.281 2.617 1.00 0.00 H new ATOM 229 N CYS A 17 0.844 -8.582 0.016 1.00 0.00 N ATOM 230 CA CYS A 17 -0.131 -7.693 -0.578 1.00 0.00 C ATOM 231 C CYS A 17 0.198 -6.253 -0.196 1.00 0.00 C ATOM 232 O CYS A 17 0.900 -5.998 0.783 1.00 0.00 O ATOM 233 CB CYS A 17 -1.517 -8.047 -0.021 1.00 0.00 C ATOM 234 SG CYS A 17 -2.136 -9.690 -0.450 1.00 0.00 S ATOM 0 H CYS A 17 0.518 -8.988 0.893 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.117 -7.798 -1.663 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.484 -7.963 1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.232 -7.305 -0.377 1.00 0.00 H new ATOM 239 N CYS A 18 -0.422 -5.321 -0.910 1.00 0.00 N ATOM 240 CA CYS A 18 -0.556 -3.935 -0.504 1.00 0.00 C ATOM 241 C CYS A 18 -2.029 -3.723 -0.156 1.00 0.00 C ATOM 242 O CYS A 18 -2.879 -4.470 -0.637 1.00 0.00 O ATOM 243 CB CYS A 18 -0.117 -3.039 -1.662 1.00 0.00 C ATOM 244 SG CYS A 18 -0.169 -1.261 -1.303 1.00 0.00 S ATOM 0 H CYS A 18 -0.856 -5.518 -1.812 1.00 0.00 H new ATOM 0 HA CYS A 18 0.065 -3.690 0.357 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.900 -3.309 -1.948 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.755 -3.241 -2.523 1.00 0.00 H new ATOM 249 N SER A 19 -2.332 -2.744 0.690 1.00 0.00 N ATOM 250 CA SER A 19 -3.662 -2.603 1.252 1.00 0.00 C ATOM 251 C SER A 19 -4.593 -1.822 0.339 1.00 0.00 C ATOM 252 O SER A 19 -4.176 -1.132 -0.591 1.00 0.00 O ATOM 253 CB SER A 19 -3.606 -1.953 2.639 1.00 0.00 C ATOM 254 OG SER A 19 -3.411 -0.555 2.588 1.00 0.00 O ATOM 0 H SER A 19 -1.667 -2.035 1.000 1.00 0.00 H new ATOM 0 HA SER A 19 -4.070 -3.609 1.352 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.533 -2.165 3.171 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.798 -2.406 3.214 1.00 0.00 H new ATOM 0 HG SER A 19 -3.401 -0.193 3.498 1.00 0.00 H new ATOM 260 N GLN A 20 -5.866 -1.822 0.716 1.00 0.00 N ATOM 261 CA GLN A 20 -6.883 -0.938 0.165 1.00 0.00 C ATOM 262 C GLN A 20 -6.532 0.539 0.407 1.00 0.00 C ATOM 263 O GLN A 20 -7.132 1.420 -0.212 1.00 0.00 O ATOM 264 CB GLN A 20 -8.265 -1.246 0.778 1.00 0.00 C ATOM 265 CG GLN A 20 -8.549 -2.727 1.099 1.00 0.00 C ATOM 266 CD GLN A 20 -8.023 -3.147 2.472 1.00 0.00 C ATOM 267 OE1 GLN A 20 -7.089 -2.559 3.004 1.00 0.00 O ATOM 268 NE2 GLN A 20 -8.591 -4.160 3.086 1.00 0.00 N ATOM 0 H GLN A 20 -6.227 -2.453 1.431 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.919 -1.115 -0.910 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.369 -0.670 1.697 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.032 -0.891 0.090 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -9.624 -2.903 1.057 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.093 -3.354 0.333 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -9.369 -4.652 2.646 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.254 -4.455 4.003 1.00 0.00 H new ATOM 277 N TRP A 21 -5.569 0.830 1.296 1.00 0.00 N ATOM 278 CA TRP A 21 -5.222 2.192 1.673 1.00 0.00 C ATOM 279 C TRP A 21 -3.782 2.605 1.369 1.00 0.00 C ATOM 280 O TRP A 21 -3.552 3.798 1.218 1.00 0.00 O ATOM 281 CB TRP A 21 -5.624 2.454 3.132 1.00 0.00 C ATOM 282 CG TRP A 21 -6.718 3.472 3.215 1.00 0.00 C ATOM 283 CD1 TRP A 21 -8.048 3.241 3.305 1.00 0.00 C ATOM 284 CD2 TRP A 21 -6.573 4.912 3.088 1.00 0.00 C ATOM 285 NE1 TRP A 21 -8.726 4.447 3.226 1.00 0.00 N ATOM 286 CE2 TRP A 21 -7.864 5.506 3.048 1.00 0.00 C ATOM 287 CE3 TRP A 21 -5.468 5.776 3.002 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -8.053 6.886 2.874 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -5.642 7.163 2.845 1.00 0.00 C ATOM 290 CH2 TRP A 21 -6.927 7.718 2.756 1.00 0.00 C ATOM 0 H TRP A 21 -5.013 0.118 1.770 1.00 0.00 H new ATOM 0 HA TRP A 21 -5.805 2.845 1.024 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -5.953 1.523 3.594 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -4.757 2.800 3.695 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -8.508 2.271 3.420 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -9.740 4.539 3.292 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -4.469 5.369 3.057 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -9.049 7.302 2.831 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -4.777 7.807 2.792 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -7.050 8.779 2.598 1.00 0.00 H new ATOM 301 N GLY A 22 -2.835 1.679 1.193 1.00 0.00 N ATOM 302 CA GLY A 22 -1.448 2.028 0.855 1.00 0.00 C ATOM 303 C GLY A 22 -0.360 1.300 1.646 1.00 0.00 C ATOM 304 O GLY A 22 0.777 1.784 1.683 1.00 0.00 O ATOM 0 H GLY A 22 -3.003 0.677 1.279 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.293 1.829 -0.205 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.319 3.100 1.000 1.00 0.00 H new ATOM 308 N TRP A 23 -0.680 0.193 2.327 1.00 0.00 N ATOM 309 CA TRP A 23 0.240 -0.413 3.291 1.00 0.00 C ATOM 310 C TRP A 23 0.418 -1.914 3.067 1.00 0.00 C ATOM 311 O TRP A 23 -0.457 -2.554 2.500 1.00 0.00 O ATOM 312 CB TRP A 23 -0.316 -0.114 4.674 1.00 0.00 C ATOM 313 CG TRP A 23 -0.421 1.343 4.988 1.00 0.00 C ATOM 314 CD1 TRP A 23 -1.506 2.133 4.809 1.00 0.00 C ATOM 315 CD2 TRP A 23 0.599 2.192 5.584 1.00 0.00 C ATOM 316 NE1 TRP A 23 -1.276 3.336 5.443 1.00 0.00 N ATOM 317 CE2 TRP A 23 0.002 3.429 5.939 1.00 0.00 C ATOM 318 CE3 TRP A 23 1.965 2.034 5.881 1.00 0.00 C ATOM 319 CZ2 TRP A 23 0.694 4.432 6.628 1.00 0.00 C ATOM 320 CZ3 TRP A 23 2.685 3.039 6.556 1.00 0.00 C ATOM 321 CH2 TRP A 23 2.035 4.211 6.987 1.00 0.00 C ATOM 0 H TRP A 23 -1.568 -0.299 2.227 1.00 0.00 H new ATOM 0 HA TRP A 23 1.238 0.009 3.172 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.304 -0.566 4.762 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.320 -0.591 5.420 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.399 1.867 4.263 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.975 4.073 5.533 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.470 1.126 5.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.205 5.361 6.880 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 3.741 2.910 6.744 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.563 4.935 7.589 1.00 0.00 H new ATOM 332 N CYS A 24 1.535 -2.510 3.481 1.00 0.00 N ATOM 333 CA CYS A 24 1.838 -3.887 3.093 1.00 0.00 C ATOM 334 C CYS A 24 1.262 -4.901 4.084 1.00 0.00 C ATOM 335 O CYS A 24 1.262 -4.666 5.291 1.00 0.00 O ATOM 336 CB CYS A 24 3.349 -4.057 2.931 1.00 0.00 C ATOM 337 SG CYS A 24 4.041 -3.170 1.511 1.00 0.00 S ATOM 0 H CYS A 24 2.236 -2.069 4.076 1.00 0.00 H new ATOM 0 HA CYS A 24 1.358 -4.086 2.135 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.843 -3.711 3.839 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.576 -5.118 2.830 1.00 0.00 H new ATOM 342 N GLY A 25 0.783 -6.044 3.588 1.00 0.00 N ATOM 343 CA GLY A 25 0.062 -7.005 4.417 1.00 0.00 C ATOM 344 C GLY A 25 0.130 -8.431 3.889 1.00 0.00 C ATOM 345 O GLY A 25 0.388 -8.647 2.711 1.00 0.00 O ATOM 0 H GLY A 25 0.883 -6.325 2.613 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.470 -6.980 5.427 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.982 -6.701 4.487 1.00 0.00 H new ATOM 349 N SER A 26 -0.145 -9.419 4.745 1.00 0.00 N ATOM 350 CA SER A 26 -0.138 -10.835 4.355 1.00 0.00 C ATOM 351 C SER A 26 -1.534 -11.454 4.349 1.00 0.00 C ATOM 352 O SER A 26 -1.646 -12.677 4.269 1.00 0.00 O ATOM 353 CB SER A 26 0.745 -11.641 5.315 1.00 0.00 C ATOM 354 OG SER A 26 0.920 -12.945 4.802 1.00 0.00 O ATOM 0 H SER A 26 -0.378 -9.262 5.726 1.00 0.00 H new ATOM 0 HA SER A 26 0.255 -10.873 3.339 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.712 -11.152 5.436 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.284 -11.684 6.302 1.00 0.00 H new ATOM 0 HG SER A 26 0.061 -13.287 4.477 1.00 0.00 H new ATOM 360 N THR A 27 -2.582 -10.651 4.545 1.00 0.00 N ATOM 361 CA THR A 27 -3.884 -11.145 4.985 1.00 0.00 C ATOM 362 C THR A 27 -5.006 -10.338 4.334 1.00 0.00 C ATOM 363 O THR A 27 -4.779 -9.237 3.826 1.00 0.00 O ATOM 364 CB THR A 27 -3.969 -11.060 6.515 1.00 0.00 C ATOM 365 OG1 THR A 27 -4.109 -9.720 6.909 1.00 0.00 O ATOM 366 CG2 THR A 27 -2.718 -11.595 7.218 1.00 0.00 C ATOM 0 H THR A 27 -2.550 -9.641 4.403 1.00 0.00 H new ATOM 0 HA THR A 27 -3.999 -12.185 4.681 1.00 0.00 H new ATOM 0 HB THR A 27 -4.826 -11.670 6.800 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.040 -9.549 7.162 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.841 -11.507 8.297 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.572 -12.642 6.954 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.849 -11.017 6.904 1.00 0.00 H new ATOM 374 N ASP A 28 -6.231 -10.869 4.317 1.00 0.00 N ATOM 375 CA ASP A 28 -7.288 -10.277 3.496 1.00 0.00 C ATOM 376 C ASP A 28 -7.757 -8.911 4.008 1.00 0.00 C ATOM 377 O ASP A 28 -8.204 -8.076 3.223 1.00 0.00 O ATOM 378 CB ASP A 28 -8.457 -11.250 3.351 1.00 0.00 C ATOM 379 CG ASP A 28 -9.413 -10.763 2.264 1.00 0.00 C ATOM 380 OD1 ASP A 28 -8.906 -10.353 1.192 1.00 0.00 O ATOM 381 OD2 ASP A 28 -10.636 -10.785 2.504 1.00 0.00 O ATOM 0 H ASP A 28 -6.512 -11.691 4.851 1.00 0.00 H new ATOM 0 HA ASP A 28 -6.859 -10.093 2.511 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -8.085 -12.243 3.100 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -8.987 -11.338 4.299 1.00 0.00 H new ATOM 386 N GLU A 29 -7.533 -8.618 5.291 1.00 0.00 N ATOM 387 CA GLU A 29 -7.727 -7.287 5.858 1.00 0.00 C ATOM 388 C GLU A 29 -6.845 -6.242 5.166 1.00 0.00 C ATOM 389 O GLU A 29 -7.137 -5.051 5.249 1.00 0.00 O ATOM 390 CB GLU A 29 -7.439 -7.280 7.370 1.00 0.00 C ATOM 391 CG GLU A 29 -8.214 -8.339 8.170 1.00 0.00 C ATOM 392 CD GLU A 29 -7.506 -9.699 8.229 1.00 0.00 C ATOM 393 OE1 GLU A 29 -6.624 -9.937 7.366 1.00 0.00 O ATOM 394 OE2 GLU A 29 -7.839 -10.492 9.134 1.00 0.00 O ATOM 0 H GLU A 29 -7.209 -9.307 5.970 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.772 -7.024 5.692 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.371 -7.435 7.525 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.679 -6.294 7.768 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -8.369 -7.974 9.185 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.200 -8.470 7.724 1.00 0.00 H new ATOM 401 N TYR A 30 -5.808 -6.678 4.439 1.00 0.00 N ATOM 402 CA TYR A 30 -5.034 -5.839 3.534 1.00 0.00 C ATOM 403 C TYR A 30 -5.359 -6.185 2.078 1.00 0.00 C ATOM 404 O TYR A 30 -5.679 -5.290 1.299 1.00 0.00 O ATOM 405 CB TYR A 30 -3.536 -6.017 3.822 1.00 0.00 C ATOM 406 CG TYR A 30 -3.071 -5.343 5.100 1.00 0.00 C ATOM 407 CD1 TYR A 30 -3.541 -5.785 6.352 1.00 0.00 C ATOM 408 CD2 TYR A 30 -2.183 -4.254 5.038 1.00 0.00 C ATOM 409 CE1 TYR A 30 -3.276 -5.024 7.506 1.00 0.00 C ATOM 410 CE2 TYR A 30 -1.923 -3.492 6.191 1.00 0.00 C ATOM 411 CZ TYR A 30 -2.505 -3.857 7.415 1.00 0.00 C ATOM 412 OH TYR A 30 -2.386 -3.041 8.494 1.00 0.00 O ATOM 0 H TYR A 30 -5.482 -7.644 4.469 1.00 0.00 H new ATOM 0 HA TYR A 30 -5.298 -4.794 3.696 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -3.312 -7.082 3.882 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -2.965 -5.618 2.984 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.103 -6.704 6.426 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.701 -4.003 4.105 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.667 -5.339 8.462 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -1.277 -2.628 6.135 1.00 0.00 H new ATOM 0 HH TYR A 30 -2.452 -3.572 9.315 1.00 0.00 H new ATOM 422 N CYS A 31 -5.279 -7.466 1.697 1.00 0.00 N ATOM 423 CA CYS A 31 -5.410 -7.878 0.302 1.00 0.00 C ATOM 424 C CYS A 31 -6.782 -7.538 -0.301 1.00 0.00 C ATOM 425 O CYS A 31 -6.863 -7.247 -1.492 1.00 0.00 O ATOM 426 CB CYS A 31 -5.147 -9.384 0.181 1.00 0.00 C ATOM 427 SG CYS A 31 -3.615 -10.034 0.914 1.00 0.00 S ATOM 0 H CYS A 31 -5.123 -8.238 2.345 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.669 -7.316 -0.266 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.986 -9.909 0.637 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.148 -9.641 -0.878 1.00 0.00 H new ATOM 432 N SER A 32 -7.857 -7.542 0.498 1.00 0.00 N ATOM 433 CA SER A 32 -9.150 -7.056 0.033 1.00 0.00 C ATOM 434 C SER A 32 -10.082 -6.820 1.213 1.00 0.00 C ATOM 435 O SER A 32 -10.286 -5.681 1.625 1.00 0.00 O ATOM 436 CB SER A 32 -9.795 -8.019 -0.975 1.00 0.00 C ATOM 437 OG SER A 32 -10.526 -9.051 -0.355 1.00 0.00 O ATOM 0 H SER A 32 -7.851 -7.875 1.462 1.00 0.00 H new ATOM 0 HA SER A 32 -8.980 -6.110 -0.481 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.457 -7.457 -1.635 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.017 -8.457 -1.601 1.00 0.00 H new ATOM 0 HG SER A 32 -10.149 -9.232 0.531 1.00 0.00 H new HETATM 443 N NH2 A 33 -10.658 -7.898 1.749 1.00 0.00 N TER 446 NH2 A 33 HETATM 447 C1 NAG A 34 -10.773 8.799 6.440 1.00 0.00 C HETATM 448 C2 NAG A 34 -10.426 7.445 5.842 1.00 0.00 C HETATM 449 C3 NAG A 34 -9.175 6.906 6.549 1.00 0.00 C HETATM 450 C4 NAG A 34 -7.996 7.889 6.376 1.00 0.00 C HETATM 451 C5 NAG A 34 -8.487 9.197 7.014 1.00 0.00 C HETATM 452 C6 NAG A 34 -7.407 10.294 7.043 1.00 0.00 C HETATM 453 C7 NAG A 34 -11.825 5.585 4.975 1.00 0.00 C HETATM 454 C8 NAG A 34 -13.019 4.722 5.250 1.00 0.00 C HETATM 455 N2 NAG A 34 -11.558 6.495 5.907 1.00 0.00 N HETATM 456 O1 NAG A 34 -11.795 9.364 5.685 1.00 0.00 O HETATM 457 O3 NAG A 34 -8.910 5.651 5.979 1.00 0.00 O HETATM 458 O4 NAG A 34 -6.733 7.479 6.975 1.00 0.00 O HETATM 459 O5 NAG A 34 -9.644 9.660 6.332 1.00 0.00 O HETATM 460 O6 NAG A 34 -6.655 10.382 5.850 1.00 0.00 O HETATM 461 O7 NAG A 34 -11.178 5.427 3.944 1.00 0.00 O HETATM 0 HO6 NAG A 34 -5.738 10.079 6.018 1.00 0.00 H new HETATM 0 HO3 NAG A 34 -8.622 5.768 5.050 1.00 0.00 H new HETATM 0 HO1 NAG A 34 -12.032 10.239 6.058 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -12.173 6.541 6.719 1.00 0.00 H new HETATM 0 H83 NAG A 34 -12.867 4.177 6.181 1.00 0.00 H new HETATM 0 H82 NAG A 34 -13.908 5.347 5.337 1.00 0.00 H new HETATM 0 H81 NAG A 34 -13.152 4.014 4.432 1.00 0.00 H new HETATM 0 H62 NAG A 34 -7.883 11.256 7.234 1.00 0.00 H new HETATM 0 H61 NAG A 34 -6.730 10.103 7.876 1.00 0.00 H new HETATM 0 H5 NAG A 34 -8.732 8.976 8.053 1.00 0.00 H new HETATM 0 H4 NAG A 34 -7.752 7.964 5.316 1.00 0.00 H new HETATM 0 H3 NAG A 34 -9.325 6.803 7.624 1.00 0.00 H new HETATM 0 H2 NAG A 34 -10.215 7.567 4.780 1.00 0.00 H new HETATM 0 H1 NAG A 34 -11.068 8.675 7.482 1.00 0.00 H new HETATM 476 C1 NAG A 35 -6.100 6.342 6.470 1.00 0.00 C HETATM 477 C2 NAG A 35 -4.572 6.440 6.601 1.00 0.00 C HETATM 478 C3 NAG A 35 -3.967 5.036 6.510 1.00 0.00 C HETATM 479 C4 NAG A 35 -4.633 3.997 7.414 1.00 0.00 C HETATM 480 C5 NAG A 35 -6.091 3.977 6.982 1.00 0.00 C HETATM 481 C6 NAG A 35 -6.879 2.884 7.730 1.00 0.00 C HETATM 482 C7 NAG A 35 -3.737 8.605 5.715 1.00 0.00 C HETATM 483 C8 NAG A 35 -2.794 9.262 4.756 1.00 0.00 C HETATM 484 N2 NAG A 35 -3.931 7.303 5.573 1.00 0.00 N HETATM 485 O3 NAG A 35 -2.611 5.127 6.879 1.00 0.00 O HETATM 486 O4 NAG A 35 -4.021 2.701 7.200 1.00 0.00 O HETATM 487 O5 NAG A 35 -6.639 5.259 7.237 1.00 0.00 O HETATM 488 O6 NAG A 35 -6.632 2.883 9.127 1.00 0.00 O HETATM 489 O7 NAG A 35 -4.295 9.279 6.570 1.00 0.00 O HETATM 0 HO6 NAG A 35 -7.157 2.173 9.552 1.00 0.00 H new HETATM 0 HO3 NAG A 35 -2.309 4.263 7.230 1.00 0.00 H new HETATM 0 HN2 NAG A 35 -3.622 6.865 4.705 1.00 0.00 H new HETATM 0 H83 NAG A 35 -1.807 8.808 4.848 1.00 0.00 H new HETATM 0 H82 NAG A 35 -3.161 9.131 3.738 1.00 0.00 H new HETATM 0 H81 NAG A 35 -2.727 10.326 4.983 1.00 0.00 H new HETATM 0 H62 NAG A 35 -7.945 3.028 7.555 1.00 0.00 H new HETATM 0 H61 NAG A 35 -6.617 1.909 7.319 1.00 0.00 H new HETATM 0 H5 NAG A 35 -6.159 3.744 5.919 1.00 0.00 H new HETATM 0 H4 NAG A 35 -4.528 4.233 8.473 1.00 0.00 H new HETATM 0 H3 NAG A 35 -4.116 4.696 5.485 1.00 0.00 H new HETATM 0 H2 NAG A 35 -4.377 6.903 7.568 1.00 0.00 H new HETATM 503 C1 NAG A 36 -3.323 2.125 8.262 1.00 0.00 C HETATM 504 C2 NAG A 36 -2.697 0.831 7.752 1.00 0.00 C HETATM 505 C3 NAG A 36 -1.597 0.317 8.696 1.00 0.00 C HETATM 506 C4 NAG A 36 -0.589 1.436 9.020 1.00 0.00 C HETATM 507 C5 NAG A 36 -1.418 2.584 9.610 1.00 0.00 C HETATM 508 C6 NAG A 36 -0.509 3.735 10.081 1.00 0.00 C HETATM 509 C7 NAG A 36 -4.187 -0.516 6.266 1.00 0.00 C HETATM 510 C8 NAG A 36 -5.242 -1.581 6.236 1.00 0.00 C HETATM 511 N2 NAG A 36 -3.719 -0.205 7.472 1.00 0.00 N HETATM 512 O3 NAG A 36 -0.990 -0.756 8.005 1.00 0.00 O HETATM 513 O4 NAG A 36 0.452 1.047 9.961 1.00 0.00 O HETATM 514 O5 NAG A 36 -2.299 3.055 8.607 1.00 0.00 O HETATM 515 O6 NAG A 36 0.275 3.378 11.205 1.00 0.00 O HETATM 516 O7 NAG A 36 -3.822 0.012 5.219 1.00 0.00 O HETATM 0 HO6 NAG A 36 0.836 4.137 11.467 1.00 0.00 H new HETATM 0 HO4 NAG A 36 0.427 1.641 10.740 1.00 0.00 H new HETATM 0 HO3 NAG A 36 -1.489 -1.581 8.179 1.00 0.00 H new HETATM 0 HN2 NAG A 36 -4.094 -0.721 8.268 1.00 0.00 H new HETATM 0 H83 NAG A 36 -4.840 -2.503 6.656 1.00 0.00 H new HETATM 0 H82 NAG A 36 -6.101 -1.259 6.824 1.00 0.00 H new HETATM 0 H81 NAG A 36 -5.553 -1.756 5.206 1.00 0.00 H new HETATM 0 H62 NAG A 36 0.147 4.034 9.264 1.00 0.00 H new HETATM 0 H61 NAG A 36 -1.123 4.601 10.330 1.00 0.00 H new HETATM 0 H5 NAG A 36 -1.975 2.220 10.473 1.00 0.00 H new HETATM 0 H4 NAG A 36 -0.056 1.708 8.109 1.00 0.00 H new HETATM 0 H3 NAG A 36 -1.994 -0.008 9.658 1.00 0.00 H new HETATM 0 H2 NAG A 36 -2.215 1.062 6.802 1.00 0.00 H new