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 34 NAG O3 : rot 70:sc= 1.72 USER MOD Set 1.2: A 35 NAG O6 : rot -33:sc= 1.21 USER MOD Set 2.1: A 30 TYR OH : rot 174:sc= 1.29 USER MOD Set 2.2: A 36 NAG O3 : rot 180:sc= 1.05 USER MOD Set 3.1: A 14 ASN : amide:sc= 1.22 K(o=2.2,f=1.3) USER MOD Set 3.2: A 15 ASN : amide:sc= 0.98 K(o=2.2,f=1.3) USER MOD Single : A 1 GLU N :NH3+ 153:sc= 2.29 (180deg=1.13) USER MOD Single : A 2 GLN : amide:sc= 0.817 K(o=0.82,f=-5.1!) USER MOD Single : A 6 GLN : amide:sc= 0.988 K(o=0.99,f=-13!) USER MOD Single : A 10 LYS NZ :NH3+ -166:sc= 2.42 (180deg=1.78) USER MOD Single : A 19 SER OG : rot 166:sc= 2.73 USER MOD Single : A 20 GLN : amide:sc= 1.42! C(o=1.4!,f=-5.1!) USER MOD Single : A 26 SER OG : rot 72:sc= 0.546 USER MOD Single : A 27 THR OG1 : rot 135:sc= 1.24 USER MOD Single : A 32 SER OG : rot 148:sc= 1.27 USER MOD Single : A 34 NAG O1 : rot 180:sc= 0 USER MOD Single : A 34 NAG O6 : rot -33:sc= 0.241 USER MOD Single : A 35 NAG O3 : rot -62:sc= 2.1 USER MOD Single : A 36 NAG O4 : rot 150:sc= 0 USER MOD Single : A 36 NAG O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.785 6.118 4.215 1.00 0.00 N ATOM 2 CA GLU A 1 1.575 4.985 3.291 1.00 0.00 C ATOM 3 C GLU A 1 2.921 4.369 2.943 1.00 0.00 C ATOM 4 O GLU A 1 3.944 5.002 3.175 1.00 0.00 O ATOM 5 CB GLU A 1 0.815 5.411 2.027 1.00 0.00 C ATOM 6 CG GLU A 1 -0.700 5.307 2.213 1.00 0.00 C ATOM 7 CD GLU A 1 -1.298 6.428 3.061 1.00 0.00 C ATOM 8 OE1 GLU A 1 -0.737 6.692 4.150 1.00 0.00 O ATOM 9 OE2 GLU A 1 -2.336 7.006 2.664 1.00 0.00 O ATOM 0 H1 GLU A 1 1.009 6.802 4.107 1.00 0.00 H new ATOM 0 H2 GLU A 1 1.804 5.768 5.194 1.00 0.00 H new ATOM 0 H3 GLU A 1 2.689 6.582 3.995 1.00 0.00 H new ATOM 0 HA GLU A 1 0.954 4.240 3.788 1.00 0.00 H new ATOM 0 HB2 GLU A 1 1.080 6.437 1.772 1.00 0.00 H new ATOM 0 HB3 GLU A 1 1.122 4.785 1.190 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -1.178 5.312 1.233 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -0.934 4.349 2.677 1.00 0.00 H new ATOM 18 N GLN A 2 2.911 3.145 2.417 1.00 0.00 N ATOM 19 CA GLN A 2 4.097 2.330 2.141 1.00 0.00 C ATOM 20 C GLN A 2 4.094 1.760 0.717 1.00 0.00 C ATOM 21 O GLN A 2 5.153 1.555 0.131 1.00 0.00 O ATOM 22 CB GLN A 2 4.086 1.204 3.180 1.00 0.00 C ATOM 23 CG GLN A 2 5.120 0.083 3.017 1.00 0.00 C ATOM 24 CD GLN A 2 4.833 -1.059 3.992 1.00 0.00 C ATOM 25 OE1 GLN A 2 3.718 -1.225 4.471 1.00 0.00 O ATOM 26 NE2 GLN A 2 5.814 -1.888 4.293 1.00 0.00 N ATOM 0 H GLN A 2 2.043 2.674 2.161 1.00 0.00 H new ATOM 0 HA GLN A 2 5.000 2.937 2.209 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.227 1.652 4.164 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.095 0.751 3.175 1.00 0.00 H new ATOM 0 HG2 GLN A 2 5.100 -0.292 1.994 1.00 0.00 H new ATOM 0 HG3 GLN A 2 6.121 0.476 3.193 1.00 0.00 H new ATOM 0 HE21 GLN A 2 6.742 -1.747 3.893 1.00 0.00 H new ATOM 0 HE22 GLN A 2 5.645 -2.670 4.926 1.00 0.00 H new ATOM 35 N CYS A 3 2.916 1.525 0.141 1.00 0.00 N ATOM 36 CA CYS A 3 2.754 0.909 -1.168 1.00 0.00 C ATOM 37 C CYS A 3 1.530 1.490 -1.886 1.00 0.00 C ATOM 38 O CYS A 3 0.753 2.250 -1.306 1.00 0.00 O ATOM 39 CB CYS A 3 2.643 -0.609 -0.971 1.00 0.00 C ATOM 40 SG CYS A 3 1.242 -1.124 0.058 1.00 0.00 S ATOM 0 H CYS A 3 2.029 1.764 0.585 1.00 0.00 H new ATOM 0 HA CYS A 3 3.615 1.121 -1.802 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.557 -1.086 -1.948 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.565 -0.974 -0.519 1.00 0.00 H new ATOM 45 N GLY A 4 1.345 1.134 -3.157 1.00 0.00 N ATOM 46 CA GLY A 4 0.158 1.524 -3.907 1.00 0.00 C ATOM 47 C GLY A 4 0.007 3.040 -4.081 1.00 0.00 C ATOM 48 O GLY A 4 0.989 3.780 -4.181 1.00 0.00 O ATOM 0 H GLY A 4 2.009 0.572 -3.689 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.191 1.056 -4.891 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.725 1.136 -3.399 1.00 0.00 H new ATOM 52 N ARG A 5 -1.255 3.477 -4.182 1.00 0.00 N ATOM 53 CA ARG A 5 -1.699 4.826 -4.543 1.00 0.00 C ATOM 54 C ARG A 5 -0.907 5.948 -3.867 1.00 0.00 C ATOM 55 O ARG A 5 -0.042 6.548 -4.497 1.00 0.00 O ATOM 56 CB ARG A 5 -3.189 4.963 -4.214 1.00 0.00 C ATOM 57 CG ARG A 5 -4.121 4.038 -5.009 1.00 0.00 C ATOM 58 CD ARG A 5 -5.583 4.433 -4.752 1.00 0.00 C ATOM 59 NE ARG A 5 -5.823 4.684 -3.321 1.00 0.00 N ATOM 60 CZ ARG A 5 -6.279 3.851 -2.403 1.00 0.00 C ATOM 61 NH1 ARG A 5 -6.800 2.681 -2.676 1.00 0.00 N ATOM 62 NH2 ARG A 5 -6.186 4.184 -1.145 1.00 0.00 N ATOM 0 H ARG A 5 -2.043 2.855 -4.001 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.519 4.942 -5.612 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.330 4.768 -3.151 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.490 5.995 -4.391 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.897 4.107 -6.073 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.957 3.001 -4.716 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.827 5.326 -5.327 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.244 3.639 -5.101 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.609 5.627 -2.995 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.871 2.368 -3.644 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.135 2.083 -1.921 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.766 5.076 -0.883 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.533 3.552 -0.423 1.00 0.00 H new ATOM 76 N GLN A 6 -1.197 6.269 -2.601 1.00 0.00 N ATOM 77 CA GLN A 6 -0.645 7.482 -1.988 1.00 0.00 C ATOM 78 C GLN A 6 0.845 7.354 -1.632 1.00 0.00 C ATOM 79 O GLN A 6 1.480 8.355 -1.319 1.00 0.00 O ATOM 80 CB GLN A 6 -1.465 7.942 -0.771 1.00 0.00 C ATOM 81 CG GLN A 6 -2.977 8.081 -1.026 1.00 0.00 C ATOM 82 CD GLN A 6 -3.723 6.789 -0.729 1.00 0.00 C ATOM 83 OE1 GLN A 6 -4.450 6.234 -1.546 1.00 0.00 O ATOM 84 NE2 GLN A 6 -3.519 6.240 0.444 1.00 0.00 N ATOM 0 H GLN A 6 -1.800 5.717 -1.990 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.721 8.255 -2.753 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.312 7.232 0.042 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.078 8.903 -0.432 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.378 8.883 -0.405 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.145 8.367 -2.064 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.915 6.701 1.124 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.965 5.352 0.676 1.00 0.00 H new ATOM 93 N ALA A 7 1.442 6.162 -1.745 1.00 0.00 N ATOM 94 CA ALA A 7 2.898 6.032 -1.724 1.00 0.00 C ATOM 95 C ALA A 7 3.523 6.356 -3.093 1.00 0.00 C ATOM 96 O ALA A 7 4.745 6.460 -3.215 1.00 0.00 O ATOM 97 CB ALA A 7 3.258 4.608 -1.295 1.00 0.00 C ATOM 0 H ALA A 7 0.940 5.280 -1.851 1.00 0.00 H new ATOM 0 HA ALA A 7 3.303 6.752 -1.013 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.342 4.497 -1.275 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.855 4.415 -0.301 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.833 3.896 -2.003 1.00 0.00 H new ATOM 103 N GLY A 8 2.714 6.499 -4.147 1.00 0.00 N ATOM 104 CA GLY A 8 3.210 6.703 -5.498 1.00 0.00 C ATOM 105 C GLY A 8 3.768 5.417 -6.100 1.00 0.00 C ATOM 106 O GLY A 8 4.892 5.413 -6.600 1.00 0.00 O ATOM 0 H GLY A 8 1.696 6.476 -4.080 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.404 7.078 -6.128 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.988 7.466 -5.488 1.00 0.00 H new ATOM 110 N GLY A 9 3.001 4.326 -6.015 1.00 0.00 N ATOM 111 CA GLY A 9 3.194 3.138 -6.848 1.00 0.00 C ATOM 112 C GLY A 9 4.118 2.063 -6.276 1.00 0.00 C ATOM 113 O GLY A 9 4.536 1.174 -7.014 1.00 0.00 O ATOM 0 H GLY A 9 2.223 4.243 -5.361 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.219 2.688 -7.037 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.591 3.455 -7.812 1.00 0.00 H new ATOM 117 N LYS A 10 4.481 2.128 -4.990 1.00 0.00 N ATOM 118 CA LYS A 10 5.451 1.179 -4.422 1.00 0.00 C ATOM 119 C LYS A 10 4.789 -0.172 -4.140 1.00 0.00 C ATOM 120 O LYS A 10 3.566 -0.265 -4.044 1.00 0.00 O ATOM 121 CB LYS A 10 6.132 1.767 -3.172 1.00 0.00 C ATOM 122 CG LYS A 10 7.223 2.796 -3.511 1.00 0.00 C ATOM 123 CD LYS A 10 6.653 3.965 -4.314 1.00 0.00 C ATOM 124 CE LYS A 10 7.589 5.169 -4.377 1.00 0.00 C ATOM 125 NZ LYS A 10 6.861 6.323 -4.947 1.00 0.00 N ATOM 0 H LYS A 10 4.124 2.818 -4.328 1.00 0.00 H new ATOM 0 HA LYS A 10 6.236 1.005 -5.158 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.378 2.239 -2.542 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.572 0.957 -2.590 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.673 3.169 -2.591 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.017 2.313 -4.081 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.437 3.629 -5.328 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.706 4.273 -3.871 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.956 5.412 -3.380 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.460 4.935 -4.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.540 7.065 -5.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.334 6.019 -5.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.197 6.698 -4.240 1.00 0.00 H new ATOM 139 N LEU A 11 5.606 -1.216 -3.999 1.00 0.00 N ATOM 140 CA LEU A 11 5.162 -2.602 -3.851 1.00 0.00 C ATOM 141 C LEU A 11 5.590 -3.171 -2.492 1.00 0.00 C ATOM 142 O LEU A 11 6.214 -2.479 -1.691 1.00 0.00 O ATOM 143 CB LEU A 11 5.728 -3.434 -5.017 1.00 0.00 C ATOM 144 CG LEU A 11 5.344 -2.900 -6.406 1.00 0.00 C ATOM 145 CD1 LEU A 11 5.975 -3.790 -7.475 1.00 0.00 C ATOM 146 CD2 LEU A 11 3.831 -2.905 -6.619 1.00 0.00 C ATOM 0 H LEU A 11 6.621 -1.118 -3.984 1.00 0.00 H new ATOM 0 HA LEU A 11 4.073 -2.644 -3.883 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.815 -3.462 -4.937 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.375 -4.461 -4.923 1.00 0.00 H new ATOM 0 HG LEU A 11 5.704 -1.874 -6.477 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.707 -3.417 -8.464 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.059 -3.778 -7.365 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.610 -4.811 -7.361 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.602 -2.520 -7.613 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.454 -3.924 -6.529 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.356 -2.275 -5.868 1.00 0.00 H new ATOM 158 N CYS A 12 5.239 -4.430 -2.230 1.00 0.00 N ATOM 159 CA CYS A 12 5.458 -5.090 -0.952 1.00 0.00 C ATOM 160 C CYS A 12 6.425 -6.273 -1.096 1.00 0.00 C ATOM 161 O CYS A 12 6.633 -6.768 -2.204 1.00 0.00 O ATOM 162 CB CYS A 12 4.076 -5.521 -0.463 1.00 0.00 C ATOM 163 SG CYS A 12 3.014 -4.105 -0.101 1.00 0.00 S ATOM 0 H CYS A 12 4.784 -5.029 -2.919 1.00 0.00 H new ATOM 0 HA CYS A 12 5.929 -4.425 -0.228 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.602 -6.145 -1.220 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.183 -6.132 0.433 1.00 0.00 H new ATOM 168 N PRO A 13 7.047 -6.730 0.001 1.00 0.00 N ATOM 169 CA PRO A 13 8.161 -7.665 -0.080 1.00 0.00 C ATOM 170 C PRO A 13 7.722 -9.109 -0.334 1.00 0.00 C ATOM 171 O PRO A 13 6.600 -9.504 -0.013 1.00 0.00 O ATOM 172 CB PRO A 13 8.893 -7.532 1.259 1.00 0.00 C ATOM 173 CG PRO A 13 7.781 -7.114 2.222 1.00 0.00 C ATOM 174 CD PRO A 13 6.903 -6.215 1.353 1.00 0.00 C ATOM 0 HA PRO A 13 8.800 -7.426 -0.930 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.355 -8.472 1.561 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.687 -6.787 1.212 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.229 -7.974 2.601 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.174 -6.581 3.088 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.863 -6.248 1.678 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.223 -5.175 1.414 1.00 0.00 H new ATOM 182 N ASN A 14 8.665 -9.895 -0.869 1.00 0.00 N ATOM 183 CA ASN A 14 8.591 -11.319 -1.216 1.00 0.00 C ATOM 184 C ASN A 14 7.396 -11.689 -2.107 1.00 0.00 C ATOM 185 O ASN A 14 7.569 -12.070 -3.259 1.00 0.00 O ATOM 186 CB ASN A 14 8.662 -12.165 0.066 1.00 0.00 C ATOM 187 CG ASN A 14 9.150 -13.571 -0.239 1.00 0.00 C ATOM 188 OD1 ASN A 14 10.340 -13.800 -0.374 1.00 0.00 O ATOM 189 ND2 ASN A 14 8.274 -14.546 -0.362 1.00 0.00 N ATOM 0 H ASN A 14 9.585 -9.514 -1.090 1.00 0.00 H new ATOM 0 HA ASN A 14 9.456 -11.547 -1.838 1.00 0.00 H new ATOM 0 HB2 ASN A 14 9.332 -11.691 0.783 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.678 -12.210 0.532 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.591 -15.493 -0.570 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.279 -14.354 -0.249 1.00 0.00 H new ATOM 196 N ASN A 15 6.189 -11.584 -1.557 1.00 0.00 N ATOM 197 CA ASN A 15 4.924 -11.878 -2.220 1.00 0.00 C ATOM 198 C ASN A 15 3.723 -11.221 -1.511 1.00 0.00 C ATOM 199 O ASN A 15 2.602 -11.718 -1.643 1.00 0.00 O ATOM 200 CB ASN A 15 4.762 -13.406 -2.298 1.00 0.00 C ATOM 201 CG ASN A 15 4.595 -14.036 -0.925 1.00 0.00 C ATOM 202 OD1 ASN A 15 5.527 -14.576 -0.350 1.00 0.00 O ATOM 203 ND2 ASN A 15 3.410 -13.949 -0.356 1.00 0.00 N ATOM 0 H ASN A 15 6.062 -11.277 -0.593 1.00 0.00 H new ATOM 0 HA ASN A 15 4.944 -11.453 -3.224 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.896 -13.647 -2.914 1.00 0.00 H new ATOM 0 HB3 ASN A 15 5.633 -13.837 -2.790 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.262 -14.335 0.576 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.640 -13.495 -0.848 1.00 0.00 H new ATOM 210 N LEU A 16 3.934 -10.209 -0.661 1.00 0.00 N ATOM 211 CA LEU A 16 2.863 -9.699 0.185 1.00 0.00 C ATOM 212 C LEU A 16 1.900 -8.771 -0.559 1.00 0.00 C ATOM 213 O LEU A 16 2.183 -8.253 -1.638 1.00 0.00 O ATOM 214 CB LEU A 16 3.469 -9.003 1.412 1.00 0.00 C ATOM 215 CG LEU A 16 4.118 -9.948 2.434 1.00 0.00 C ATOM 216 CD1 LEU A 16 4.310 -9.192 3.749 1.00 0.00 C ATOM 217 CD2 LEU A 16 3.244 -11.164 2.739 1.00 0.00 C ATOM 0 H LEU A 16 4.830 -9.735 -0.545 1.00 0.00 H new ATOM 0 HA LEU A 16 2.263 -10.550 0.506 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.218 -8.287 1.073 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.686 -8.432 1.912 1.00 0.00 H new ATOM 0 HG LEU A 16 5.061 -10.289 2.006 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.770 -9.852 4.484 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.955 -8.329 3.582 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.342 -8.855 4.120 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.747 -11.801 3.467 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.289 -10.833 3.146 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.072 -11.727 1.822 1.00 0.00 H new ATOM 229 N CYS A 17 0.752 -8.548 0.073 1.00 0.00 N ATOM 230 CA CYS A 17 -0.330 -7.711 -0.408 1.00 0.00 C ATOM 231 C CYS A 17 -0.100 -6.250 -0.017 1.00 0.00 C ATOM 232 O CYS A 17 0.717 -5.954 0.853 1.00 0.00 O ATOM 233 CB CYS A 17 -1.628 -8.211 0.228 1.00 0.00 C ATOM 234 SG CYS A 17 -2.067 -9.924 -0.161 1.00 0.00 S ATOM 0 H CYS A 17 0.546 -8.969 0.979 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.382 -7.766 -1.495 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.546 -8.111 1.310 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.444 -7.562 -0.091 1.00 0.00 H new ATOM 239 N CYS A 18 -0.888 -5.357 -0.617 1.00 0.00 N ATOM 240 CA CYS A 18 -0.926 -3.932 -0.324 1.00 0.00 C ATOM 241 C CYS A 18 -2.382 -3.543 -0.067 1.00 0.00 C ATOM 242 O CYS A 18 -3.274 -3.997 -0.783 1.00 0.00 O ATOM 243 CB CYS A 18 -0.366 -3.146 -1.515 1.00 0.00 C ATOM 244 SG CYS A 18 -0.305 -1.354 -1.241 1.00 0.00 S ATOM 0 H CYS A 18 -1.544 -5.623 -1.351 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.319 -3.703 0.552 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.639 -3.505 -1.736 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.978 -3.350 -2.394 1.00 0.00 H new ATOM 249 N SER A 19 -2.619 -2.727 0.956 1.00 0.00 N ATOM 250 CA SER A 19 -3.947 -2.491 1.498 1.00 0.00 C ATOM 251 C SER A 19 -4.807 -1.605 0.606 1.00 0.00 C ATOM 252 O SER A 19 -4.341 -0.948 -0.323 1.00 0.00 O ATOM 253 CB SER A 19 -3.837 -1.860 2.890 1.00 0.00 C ATOM 254 OG SER A 19 -3.539 -0.479 2.812 1.00 0.00 O ATOM 0 H SER A 19 -1.884 -2.207 1.435 1.00 0.00 H new ATOM 0 HA SER A 19 -4.439 -3.462 1.556 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.774 -2.001 3.429 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.060 -2.369 3.461 1.00 0.00 H new ATOM 0 HG SER A 19 -3.702 -0.059 3.682 1.00 0.00 H new ATOM 260 N GLN A 20 -6.075 -1.486 0.990 1.00 0.00 N ATOM 261 CA GLN A 20 -7.017 -0.551 0.387 1.00 0.00 C ATOM 262 C GLN A 20 -6.568 0.897 0.625 1.00 0.00 C ATOM 263 O GLN A 20 -6.980 1.802 -0.107 1.00 0.00 O ATOM 264 CB GLN A 20 -8.438 -0.756 0.951 1.00 0.00 C ATOM 265 CG GLN A 20 -8.878 -2.221 1.149 1.00 0.00 C ATOM 266 CD GLN A 20 -8.306 -2.850 2.420 1.00 0.00 C ATOM 267 OE1 GLN A 20 -7.548 -2.226 3.150 1.00 0.00 O ATOM 268 NE2 GLN A 20 -8.580 -4.107 2.687 1.00 0.00 N ATOM 0 H GLN A 20 -6.482 -2.045 1.740 1.00 0.00 H new ATOM 0 HA GLN A 20 -7.037 -0.745 -0.685 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.505 -0.244 1.911 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.148 -0.271 0.281 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -9.966 -2.266 1.186 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.564 -2.809 0.286 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -9.211 -4.631 2.081 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.161 -4.559 3.500 1.00 0.00 H new ATOM 277 N TRP A 21 -5.697 1.123 1.619 1.00 0.00 N ATOM 278 CA TRP A 21 -5.216 2.449 1.979 1.00 0.00 C ATOM 279 C TRP A 21 -3.749 2.700 1.634 1.00 0.00 C ATOM 280 O TRP A 21 -3.369 3.861 1.594 1.00 0.00 O ATOM 281 CB TRP A 21 -5.549 2.765 3.445 1.00 0.00 C ATOM 282 CG TRP A 21 -6.620 3.807 3.541 1.00 0.00 C ATOM 283 CD1 TRP A 21 -7.914 3.611 3.886 1.00 0.00 C ATOM 284 CD2 TRP A 21 -6.516 5.208 3.160 1.00 0.00 C ATOM 285 NE1 TRP A 21 -8.617 4.790 3.700 1.00 0.00 N ATOM 286 CE2 TRP A 21 -7.812 5.794 3.205 1.00 0.00 C ATOM 287 CE3 TRP A 21 -5.450 6.047 2.784 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -8.051 7.123 2.825 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -5.671 7.386 2.414 1.00 0.00 C ATOM 290 CH2 TRP A 21 -6.972 7.911 2.385 1.00 0.00 C ATOM 0 H TRP A 21 -5.308 0.378 2.196 1.00 0.00 H new ATOM 0 HA TRP A 21 -5.756 3.156 1.350 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -5.875 1.856 3.951 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -4.652 3.112 3.958 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -8.332 2.683 4.248 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -9.610 4.902 3.904 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -4.444 5.655 2.780 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -9.048 7.535 2.870 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -4.833 8.015 2.150 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -7.144 8.915 2.027 1.00 0.00 H new ATOM 301 N GLY A 22 -2.937 1.690 1.309 1.00 0.00 N ATOM 302 CA GLY A 22 -1.554 1.922 0.876 1.00 0.00 C ATOM 303 C GLY A 22 -0.491 1.218 1.702 1.00 0.00 C ATOM 304 O GLY A 22 0.634 1.717 1.765 1.00 0.00 O ATOM 0 H GLY A 22 -3.211 0.708 1.337 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.456 1.602 -0.161 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.358 2.994 0.899 1.00 0.00 H new ATOM 308 N TRP A 23 -0.815 0.121 2.391 1.00 0.00 N ATOM 309 CA TRP A 23 0.119 -0.452 3.359 1.00 0.00 C ATOM 310 C TRP A 23 0.264 -1.965 3.209 1.00 0.00 C ATOM 311 O TRP A 23 -0.683 -2.635 2.815 1.00 0.00 O ATOM 312 CB TRP A 23 -0.390 -0.056 4.733 1.00 0.00 C ATOM 313 CG TRP A 23 -0.366 1.413 5.001 1.00 0.00 C ATOM 314 CD1 TRP A 23 -1.376 2.294 4.816 1.00 0.00 C ATOM 315 CD2 TRP A 23 0.728 2.177 5.575 1.00 0.00 C ATOM 316 NE1 TRP A 23 -1.048 3.464 5.473 1.00 0.00 N ATOM 317 CE2 TRP A 23 0.241 3.457 5.943 1.00 0.00 C ATOM 318 CE3 TRP A 23 2.068 1.890 5.874 1.00 0.00 C ATOM 319 CZ2 TRP A 23 1.018 4.387 6.647 1.00 0.00 C ATOM 320 CZ3 TRP A 23 2.884 2.832 6.533 1.00 0.00 C ATOM 321 CH2 TRP A 23 2.351 4.064 6.954 1.00 0.00 C ATOM 0 H TRP A 23 -1.699 -0.379 2.299 1.00 0.00 H new ATOM 0 HA TRP A 23 1.125 -0.066 3.193 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.412 -0.417 4.846 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.212 -0.561 5.489 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.280 2.114 4.253 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.692 4.246 5.595 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.481 0.932 5.595 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.600 5.336 6.949 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 3.924 2.607 6.716 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.963 4.758 7.510 1.00 0.00 H new ATOM 332 N CYS A 24 1.443 -2.528 3.474 1.00 0.00 N ATOM 333 CA CYS A 24 1.693 -3.916 3.092 1.00 0.00 C ATOM 334 C CYS A 24 1.100 -4.913 4.094 1.00 0.00 C ATOM 335 O CYS A 24 0.963 -4.609 5.279 1.00 0.00 O ATOM 336 CB CYS A 24 3.197 -4.134 2.914 1.00 0.00 C ATOM 337 SG CYS A 24 3.907 -3.238 1.510 1.00 0.00 S ATOM 0 H CYS A 24 2.220 -2.059 3.939 1.00 0.00 H new ATOM 0 HA CYS A 24 1.189 -4.102 2.144 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.709 -3.826 3.826 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.387 -5.200 2.786 1.00 0.00 H new ATOM 342 N GLY A 25 0.780 -6.129 3.646 1.00 0.00 N ATOM 343 CA GLY A 25 0.193 -7.128 4.534 1.00 0.00 C ATOM 344 C GLY A 25 0.179 -8.541 3.959 1.00 0.00 C ATOM 345 O GLY A 25 0.448 -8.747 2.781 1.00 0.00 O ATOM 0 H GLY A 25 0.916 -6.441 2.685 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.747 -7.135 5.473 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.830 -6.833 4.770 1.00 0.00 H new ATOM 349 N SER A 26 -0.151 -9.529 4.792 1.00 0.00 N ATOM 350 CA SER A 26 -0.163 -10.948 4.415 1.00 0.00 C ATOM 351 C SER A 26 -1.502 -11.597 4.753 1.00 0.00 C ATOM 352 O SER A 26 -1.537 -12.757 5.162 1.00 0.00 O ATOM 353 CB SER A 26 0.976 -11.681 5.136 1.00 0.00 C ATOM 354 OG SER A 26 0.615 -11.974 6.469 1.00 0.00 O ATOM 0 H SER A 26 -0.422 -9.366 5.762 1.00 0.00 H new ATOM 0 HA SER A 26 -0.019 -11.020 3.337 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.214 -12.604 4.607 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.876 -11.066 5.124 1.00 0.00 H new ATOM 0 HG SER A 26 -0.058 -12.687 6.477 1.00 0.00 H new ATOM 360 N THR A 27 -2.574 -10.805 4.755 1.00 0.00 N ATOM 361 CA THR A 27 -3.788 -11.104 5.505 1.00 0.00 C ATOM 362 C THR A 27 -5.004 -10.560 4.761 1.00 0.00 C ATOM 363 O THR A 27 -4.890 -9.595 4.004 1.00 0.00 O ATOM 364 CB THR A 27 -3.682 -10.444 6.884 1.00 0.00 C ATOM 365 OG1 THR A 27 -3.440 -9.068 6.724 1.00 0.00 O ATOM 366 CG2 THR A 27 -2.506 -10.984 7.699 1.00 0.00 C ATOM 0 H THR A 27 -2.622 -9.931 4.231 1.00 0.00 H new ATOM 0 HA THR A 27 -3.902 -12.182 5.616 1.00 0.00 H new ATOM 0 HB THR A 27 -4.619 -10.653 7.400 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.017 -8.561 7.333 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.475 -10.485 8.667 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.629 -12.057 7.848 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.575 -10.796 7.163 1.00 0.00 H new ATOM 374 N ASP A 28 -6.174 -11.175 4.957 1.00 0.00 N ATOM 375 CA ASP A 28 -7.379 -10.860 4.187 1.00 0.00 C ATOM 376 C ASP A 28 -7.649 -9.355 4.155 1.00 0.00 C ATOM 377 O ASP A 28 -7.692 -8.741 3.092 1.00 0.00 O ATOM 378 CB ASP A 28 -8.571 -11.626 4.775 1.00 0.00 C ATOM 379 CG ASP A 28 -9.858 -11.364 3.990 1.00 0.00 C ATOM 380 OD1 ASP A 28 -9.746 -11.154 2.761 1.00 0.00 O ATOM 381 OD2 ASP A 28 -10.934 -11.372 4.623 1.00 0.00 O ATOM 0 H ASP A 28 -6.312 -11.906 5.655 1.00 0.00 H new ATOM 0 HA ASP A 28 -7.227 -11.174 3.154 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -8.354 -12.694 4.771 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -8.714 -11.333 5.815 1.00 0.00 H new ATOM 386 N GLU A 29 -7.713 -8.722 5.323 1.00 0.00 N ATOM 387 CA GLU A 29 -7.972 -7.295 5.448 1.00 0.00 C ATOM 388 C GLU A 29 -6.862 -6.400 4.872 1.00 0.00 C ATOM 389 O GLU A 29 -7.083 -5.200 4.732 1.00 0.00 O ATOM 390 CB GLU A 29 -8.346 -6.958 6.903 1.00 0.00 C ATOM 391 CG GLU A 29 -7.200 -6.928 7.928 1.00 0.00 C ATOM 392 CD GLU A 29 -6.395 -8.229 8.034 1.00 0.00 C ATOM 393 OE1 GLU A 29 -6.953 -9.313 7.749 1.00 0.00 O ATOM 394 OE2 GLU A 29 -5.188 -8.130 8.355 1.00 0.00 O ATOM 0 H GLU A 29 -7.585 -9.193 6.219 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.829 -7.061 4.816 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -8.833 -5.983 6.911 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.084 -7.686 7.241 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.520 -6.117 7.667 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.615 -6.693 8.908 1.00 0.00 H new ATOM 401 N TYR A 30 -5.717 -6.957 4.449 1.00 0.00 N ATOM 402 CA TYR A 30 -4.717 -6.246 3.644 1.00 0.00 C ATOM 403 C TYR A 30 -4.612 -6.778 2.205 1.00 0.00 C ATOM 404 O TYR A 30 -3.907 -6.179 1.398 1.00 0.00 O ATOM 405 CB TYR A 30 -3.345 -6.302 4.329 1.00 0.00 C ATOM 406 CG TYR A 30 -3.186 -5.323 5.476 1.00 0.00 C ATOM 407 CD1 TYR A 30 -3.891 -5.524 6.671 1.00 0.00 C ATOM 408 CD2 TYR A 30 -2.374 -4.181 5.334 1.00 0.00 C ATOM 409 CE1 TYR A 30 -3.888 -4.535 7.672 1.00 0.00 C ATOM 410 CE2 TYR A 30 -2.355 -3.198 6.343 1.00 0.00 C ATOM 411 CZ TYR A 30 -3.140 -3.363 7.495 1.00 0.00 C ATOM 412 OH TYR A 30 -3.201 -2.379 8.431 1.00 0.00 O ATOM 0 H TYR A 30 -5.459 -7.921 4.659 1.00 0.00 H new ATOM 0 HA TYR A 30 -5.052 -5.211 3.573 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -3.178 -7.312 4.702 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -2.572 -6.104 3.587 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.439 -6.442 6.824 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.765 -4.059 4.450 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -4.462 -4.679 8.576 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -1.738 -2.319 6.230 1.00 0.00 H new ATOM 0 HH TYR A 30 -2.553 -1.677 8.211 1.00 0.00 H new ATOM 422 N CYS A 31 -5.298 -7.871 1.856 1.00 0.00 N ATOM 423 CA CYS A 31 -5.286 -8.439 0.510 1.00 0.00 C ATOM 424 C CYS A 31 -6.590 -8.182 -0.258 1.00 0.00 C ATOM 425 O CYS A 31 -6.579 -8.138 -1.486 1.00 0.00 O ATOM 426 CB CYS A 31 -5.038 -9.943 0.639 1.00 0.00 C ATOM 427 SG CYS A 31 -3.412 -10.431 1.285 1.00 0.00 S ATOM 0 H CYS A 31 -5.883 -8.390 2.510 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.496 -7.954 -0.064 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.806 -10.363 1.289 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.168 -10.398 -0.343 1.00 0.00 H new ATOM 432 N SER A 32 -7.708 -7.989 0.442 1.00 0.00 N ATOM 433 CA SER A 32 -9.033 -7.829 -0.152 1.00 0.00 C ATOM 434 C SER A 32 -9.408 -6.355 -0.257 1.00 0.00 C ATOM 435 O SER A 32 -9.713 -5.702 0.744 1.00 0.00 O ATOM 436 CB SER A 32 -10.058 -8.605 0.676 1.00 0.00 C ATOM 437 OG SER A 32 -9.846 -9.982 0.458 1.00 0.00 O ATOM 0 H SER A 32 -7.716 -7.939 1.461 1.00 0.00 H new ATOM 0 HA SER A 32 -9.022 -8.232 -1.165 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.951 -8.366 1.734 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.071 -8.325 0.387 1.00 0.00 H new ATOM 0 HG SER A 32 -10.070 -10.480 1.272 1.00 0.00 H new HETATM 443 N NH2 A 33 -9.373 -5.822 -1.480 1.00 0.00 N TER 446 NH2 A 33 HETATM 447 C1 NAG A 34 -9.929 9.841 6.610 1.00 0.00 C HETATM 448 C2 NAG A 34 -9.770 8.402 6.141 1.00 0.00 C HETATM 449 C3 NAG A 34 -8.401 7.889 6.621 1.00 0.00 C HETATM 450 C4 NAG A 34 -7.286 8.785 6.034 1.00 0.00 C HETATM 451 C5 NAG A 34 -7.590 10.234 6.433 1.00 0.00 C HETATM 452 C6 NAG A 34 -6.618 11.206 5.748 1.00 0.00 C HETATM 453 C7 NAG A 34 -11.274 6.443 5.947 1.00 0.00 C HETATM 454 C8 NAG A 34 -12.518 5.776 6.442 1.00 0.00 C HETATM 455 N2 NAG A 34 -10.895 7.546 6.579 1.00 0.00 N HETATM 456 O1 NAG A 34 -11.137 10.328 6.127 1.00 0.00 O HETATM 457 O3 NAG A 34 -8.290 6.539 6.206 1.00 0.00 O HETATM 458 O4 NAG A 34 -5.938 8.488 6.476 1.00 0.00 O HETATM 459 O5 NAG A 34 -8.894 10.612 6.012 1.00 0.00 O HETATM 460 O6 NAG A 34 -7.093 12.519 5.970 1.00 0.00 O HETATM 461 O7 NAG A 34 -10.628 5.974 5.014 1.00 0.00 O HETATM 0 HO6 NAG A 34 -8.073 12.512 5.997 1.00 0.00 H new HETATM 0 HO3 NAG A 34 -8.192 6.503 5.232 1.00 0.00 H new HETATM 0 HO1 NAG A 34 -11.257 11.255 6.421 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -11.409 7.820 7.416 1.00 0.00 H new HETATM 0 H83 NAG A 34 -12.386 5.487 7.485 1.00 0.00 H new HETATM 0 H82 NAG A 34 -13.358 6.466 6.360 1.00 0.00 H new HETATM 0 H81 NAG A 34 -12.718 4.888 5.842 1.00 0.00 H new HETATM 0 H62 NAG A 34 -5.613 11.090 6.153 1.00 0.00 H new HETATM 0 H61 NAG A 34 -6.558 10.997 4.680 1.00 0.00 H new HETATM 0 H5 NAG A 34 -7.497 10.284 7.518 1.00 0.00 H new HETATM 0 H4 NAG A 34 -7.298 8.602 4.959 1.00 0.00 H new HETATM 0 H3 NAG A 34 -8.302 7.933 7.706 1.00 0.00 H new HETATM 0 H2 NAG A 34 -9.800 8.362 5.052 1.00 0.00 H new HETATM 0 H1 NAG A 34 -9.891 9.895 7.698 1.00 0.00 H new HETATM 476 C1 NAG A 35 -5.430 7.235 6.166 1.00 0.00 C HETATM 477 C2 NAG A 35 -3.906 7.254 6.108 1.00 0.00 C HETATM 478 C3 NAG A 35 -3.393 5.809 6.060 1.00 0.00 C HETATM 479 C4 NAG A 35 -3.991 4.902 7.156 1.00 0.00 C HETATM 480 C5 NAG A 35 -5.502 5.032 6.993 1.00 0.00 C HETATM 481 C6 NAG A 35 -6.325 4.193 7.977 1.00 0.00 C HETATM 482 C7 NAG A 35 -3.007 9.301 5.051 1.00 0.00 C HETATM 483 C8 NAG A 35 -2.447 9.919 3.806 1.00 0.00 C HETATM 484 N2 NAG A 35 -3.390 8.036 4.959 1.00 0.00 N HETATM 485 O3 NAG A 35 -1.994 5.880 6.214 1.00 0.00 O HETATM 486 O4 NAG A 35 -3.590 3.510 7.000 1.00 0.00 O HETATM 487 O5 NAG A 35 -5.831 6.382 7.224 1.00 0.00 O HETATM 488 O6 NAG A 35 -7.701 4.337 7.669 1.00 0.00 O HETATM 489 O7 NAG A 35 -3.084 9.959 6.077 1.00 0.00 O HETATM 0 HO6 NAG A 35 -7.867 5.240 7.327 1.00 0.00 H new HETATM 0 HO3 NAG A 35 -1.608 6.386 5.469 1.00 0.00 H new HETATM 0 HN2 NAG A 35 -3.327 7.576 4.051 1.00 0.00 H new HETATM 0 H83 NAG A 35 -1.565 9.362 3.488 1.00 0.00 H new HETATM 0 H82 NAG A 35 -3.198 9.891 3.016 1.00 0.00 H new HETATM 0 H81 NAG A 35 -2.170 10.954 4.006 1.00 0.00 H new HETATM 0 H62 NAG A 35 -6.033 3.145 7.914 1.00 0.00 H new HETATM 0 H61 NAG A 35 -6.132 4.516 9.000 1.00 0.00 H new HETATM 0 H5 NAG A 35 -5.743 4.675 5.992 1.00 0.00 H new HETATM 0 H4 NAG A 35 -3.641 5.204 8.143 1.00 0.00 H new HETATM 0 H3 NAG A 35 -3.694 5.359 5.114 1.00 0.00 H new HETATM 0 H2 NAG A 35 -3.536 7.752 7.004 1.00 0.00 H new HETATM 503 C1 NAG A 36 -3.057 2.871 8.125 1.00 0.00 C HETATM 504 C2 NAG A 36 -2.723 1.415 7.790 1.00 0.00 C HETATM 505 C3 NAG A 36 -1.740 0.790 8.794 1.00 0.00 C HETATM 506 C4 NAG A 36 -0.537 1.714 9.050 1.00 0.00 C HETATM 507 C5 NAG A 36 -1.147 3.033 9.531 1.00 0.00 C HETATM 508 C6 NAG A 36 -0.074 4.027 10.012 1.00 0.00 C HETATM 509 C7 NAG A 36 -4.404 0.152 6.452 1.00 0.00 C HETATM 510 C8 NAG A 36 -5.646 -0.682 6.525 1.00 0.00 C HETATM 511 N2 NAG A 36 -3.941 0.593 7.617 1.00 0.00 N HETATM 512 O3 NAG A 36 -1.327 -0.429 8.210 1.00 0.00 O HETATM 513 O4 NAG A 36 0.394 1.207 10.042 1.00 0.00 O HETATM 514 O5 NAG A 36 -1.871 3.583 8.452 1.00 0.00 O HETATM 515 O6 NAG A 36 -0.013 4.095 11.428 1.00 0.00 O HETATM 516 O7 NAG A 36 -3.889 0.391 5.363 1.00 0.00 O HETATM 0 HO6 NAG A 36 0.680 4.734 11.695 1.00 0.00 H new HETATM 0 HO4 NAG A 36 1.298 1.525 9.835 1.00 0.00 H new HETATM 0 HO3 NAG A 36 -0.693 -0.879 8.806 1.00 0.00 H new HETATM 0 HN2 NAG A 36 -4.465 0.346 8.456 1.00 0.00 H new HETATM 0 H83 NAG A 36 -5.456 -1.566 7.134 1.00 0.00 H new HETATM 0 H82 NAG A 36 -6.450 -0.099 6.974 1.00 0.00 H new HETATM 0 H81 NAG A 36 -5.938 -0.989 5.521 1.00 0.00 H new HETATM 0 H62 NAG A 36 0.899 3.729 9.621 1.00 0.00 H new HETATM 0 H61 NAG A 36 -0.290 5.017 9.610 1.00 0.00 H new HETATM 0 H5 NAG A 36 -1.796 2.839 10.385 1.00 0.00 H new HETATM 0 H4 NAG A 36 0.054 1.811 8.139 1.00 0.00 H new HETATM 0 H3 NAG A 36 -2.210 0.634 9.765 1.00 0.00 H new HETATM 0 H2 NAG A 36 -2.210 1.429 6.828 1.00 0.00 H new