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 -80:sc= 1.28 USER MOD Set 1.2: A 35 NAG O6 : rot -91:sc= 1.24 USER MOD Set 2.1: A 30 TYR OH : rot 158:sc= 1.26 USER MOD Set 2.2: A 36 NAG O3 : rot 180:sc= 1.08 USER MOD Set 3.1: A 14 ASN : amide:sc= 1.24 X(o=2.3,f=1.8) USER MOD Set 3.2: A 15 ASN : amide:sc= 1.02 X(o=2.3,f=1.8) USER MOD Set 4.1: A 1 GLU N :NH3+ 148:sc= 0.975 (180deg=2.21) USER MOD Set 4.2: A 6 GLN : amide:sc= -0.961! C(o=0.014!,f=-9.3!) USER MOD Single : A 2 GLN : amide:sc= 1.08 K(o=1.1,f=-4.6!) USER MOD Single : A 10 LYS NZ :NH3+ 158:sc= 3.15 (180deg=0.661) USER MOD Single : A 19 SER OG : rot 175:sc= 3.12 USER MOD Single : A 20 GLN : amide:sc= 0.888! C(o=0.89!,f=-5.5!) USER MOD Single : A 26 SER OG : rot 72:sc= 0.513 USER MOD Single : A 27 THR OG1 : rot -93:sc= 1.05 USER MOD Single : A 32 SER OG : rot 118:sc= 1.29 USER MOD Single : A 34 NAG O1 : rot 180:sc= 0 USER MOD Single : A 34 NAG O6 : rot 90:sc= 1.26 USER MOD Single : A 35 NAG O3 : rot -72:sc= 1.96 USER MOD Single : A 36 NAG O4 : rot 160:sc= 0.00211 USER MOD Single : A 36 NAG O6 : rot 68:sc= 1.36 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.118 4.551 1.773 1.00 0.00 N ATOM 2 CA GLU A 1 2.254 5.255 2.391 1.00 0.00 C ATOM 3 C GLU A 1 3.511 4.428 2.162 1.00 0.00 C ATOM 4 O GLU A 1 4.263 4.711 1.232 1.00 0.00 O ATOM 5 CB GLU A 1 1.996 5.533 3.881 1.00 0.00 C ATOM 6 CG GLU A 1 1.059 6.722 4.151 1.00 0.00 C ATOM 7 CD GLU A 1 -0.424 6.401 3.944 1.00 0.00 C ATOM 8 OE1 GLU A 1 -0.762 6.018 2.798 1.00 0.00 O ATOM 9 OE2 GLU A 1 -1.199 6.517 4.923 1.00 0.00 O ATOM 0 H1 GLU A 1 0.254 4.739 2.320 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.990 4.888 0.797 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.306 3.528 1.765 1.00 0.00 H new ATOM 0 HA GLU A 1 2.386 6.233 1.927 1.00 0.00 H new ATOM 0 HB2 GLU A 1 1.570 4.639 4.337 1.00 0.00 H new ATOM 0 HB3 GLU A 1 2.950 5.718 4.374 1.00 0.00 H new ATOM 0 HG2 GLU A 1 1.207 7.064 5.175 1.00 0.00 H new ATOM 0 HG3 GLU A 1 1.337 7.548 3.496 1.00 0.00 H new ATOM 18 N GLN A 2 3.688 3.343 2.922 1.00 0.00 N ATOM 19 CA GLN A 2 4.652 2.291 2.596 1.00 0.00 C ATOM 20 C GLN A 2 4.445 1.802 1.161 1.00 0.00 C ATOM 21 O GLN A 2 5.365 1.844 0.345 1.00 0.00 O ATOM 22 CB GLN A 2 4.465 1.168 3.620 1.00 0.00 C ATOM 23 CG GLN A 2 5.286 -0.101 3.379 1.00 0.00 C ATOM 24 CD GLN A 2 4.961 -1.143 4.449 1.00 0.00 C ATOM 25 OE1 GLN A 2 3.806 -1.377 4.777 1.00 0.00 O ATOM 26 NE2 GLN A 2 5.957 -1.778 5.031 1.00 0.00 N ATOM 0 H GLN A 2 3.166 3.170 3.781 1.00 0.00 H new ATOM 0 HA GLN A 2 5.675 2.664 2.648 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.715 1.557 4.607 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.410 0.896 3.643 1.00 0.00 H new ATOM 0 HG2 GLN A 2 5.068 -0.503 2.390 1.00 0.00 H new ATOM 0 HG3 GLN A 2 6.350 0.135 3.400 1.00 0.00 H new ATOM 0 HE21 GLN A 2 6.919 -1.580 4.755 1.00 0.00 H new ATOM 0 HE22 GLN A 2 5.767 -2.468 5.758 1.00 0.00 H new ATOM 35 N CYS A 3 3.207 1.441 0.831 1.00 0.00 N ATOM 36 CA CYS A 3 2.792 1.080 -0.520 1.00 0.00 C ATOM 37 C CYS A 3 1.567 1.906 -0.932 1.00 0.00 C ATOM 38 O CYS A 3 1.159 2.836 -0.231 1.00 0.00 O ATOM 39 CB CYS A 3 2.538 -0.430 -0.570 1.00 0.00 C ATOM 40 SG CYS A 3 1.075 -0.973 0.338 1.00 0.00 S ATOM 0 H CYS A 3 2.449 1.391 1.511 1.00 0.00 H new ATOM 0 HA CYS A 3 3.576 1.310 -1.241 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.437 -0.735 -1.612 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.411 -0.946 -0.170 1.00 0.00 H new ATOM 45 N GLY A 4 0.969 1.569 -2.071 1.00 0.00 N ATOM 46 CA GLY A 4 -0.345 2.062 -2.458 1.00 0.00 C ATOM 47 C GLY A 4 -0.283 3.274 -3.379 1.00 0.00 C ATOM 48 O GLY A 4 0.669 4.056 -3.367 1.00 0.00 O ATOM 0 H GLY A 4 1.388 0.940 -2.756 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.894 1.263 -2.956 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.907 2.323 -1.561 1.00 0.00 H new ATOM 52 N ARG A 5 -1.337 3.431 -4.185 1.00 0.00 N ATOM 53 CA ARG A 5 -1.487 4.462 -5.207 1.00 0.00 C ATOM 54 C ARG A 5 -0.998 5.840 -4.763 1.00 0.00 C ATOM 55 O ARG A 5 -0.078 6.401 -5.354 1.00 0.00 O ATOM 56 CB ARG A 5 -2.944 4.477 -5.700 1.00 0.00 C ATOM 57 CG ARG A 5 -4.110 4.541 -4.688 1.00 0.00 C ATOM 58 CD ARG A 5 -4.502 3.194 -4.055 1.00 0.00 C ATOM 59 NE ARG A 5 -3.865 2.976 -2.747 1.00 0.00 N ATOM 60 CZ ARG A 5 -3.861 1.845 -2.052 1.00 0.00 C ATOM 61 NH1 ARG A 5 -4.315 0.700 -2.501 1.00 0.00 N ATOM 62 NH2 ARG A 5 -3.367 1.834 -0.852 1.00 0.00 N ATOM 0 H ARG A 5 -2.146 2.811 -4.137 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.834 4.207 -6.042 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.050 5.332 -6.368 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.090 3.581 -6.303 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.841 5.234 -3.891 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.984 4.956 -5.190 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.585 3.153 -3.939 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.223 2.385 -4.730 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.379 3.772 -2.334 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.704 0.639 -3.442 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.280 -0.130 -1.909 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.986 2.690 -0.450 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.360 0.969 -0.311 1.00 0.00 H new ATOM 76 N GLN A 6 -1.554 6.333 -3.662 1.00 0.00 N ATOM 77 CA GLN A 6 -1.276 7.643 -3.085 1.00 0.00 C ATOM 78 C GLN A 6 0.187 7.830 -2.671 1.00 0.00 C ATOM 79 O GLN A 6 0.612 8.950 -2.409 1.00 0.00 O ATOM 80 CB GLN A 6 -2.229 7.863 -1.897 1.00 0.00 C ATOM 81 CG GLN A 6 -1.804 7.212 -0.583 1.00 0.00 C ATOM 82 CD GLN A 6 -1.940 5.701 -0.586 1.00 0.00 C ATOM 83 OE1 GLN A 6 -2.448 5.045 -1.496 1.00 0.00 O ATOM 84 NE2 GLN A 6 -1.544 5.088 0.493 1.00 0.00 N ATOM 0 H GLN A 6 -2.242 5.807 -3.123 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.449 8.396 -3.854 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.335 8.935 -1.733 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.214 7.483 -2.169 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.767 7.475 -0.375 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.406 7.622 0.228 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -1.121 5.618 1.255 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.656 4.078 0.576 1.00 0.00 H new ATOM 93 N ALA A 7 0.964 6.745 -2.612 1.00 0.00 N ATOM 94 CA ALA A 7 2.384 6.778 -2.310 1.00 0.00 C ATOM 95 C ALA A 7 3.186 6.037 -3.389 1.00 0.00 C ATOM 96 O ALA A 7 4.184 5.381 -3.079 1.00 0.00 O ATOM 97 CB ALA A 7 2.591 6.201 -0.911 1.00 0.00 C ATOM 0 H ALA A 7 0.609 5.803 -2.777 1.00 0.00 H new ATOM 0 HA ALA A 7 2.755 7.803 -2.316 1.00 0.00 H new ATOM 0 HB1 ALA A 7 3.653 6.217 -0.664 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.041 6.800 -0.185 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.227 5.174 -0.884 1.00 0.00 H new ATOM 103 N GLY A 8 2.737 6.103 -4.649 1.00 0.00 N ATOM 104 CA GLY A 8 3.527 5.626 -5.783 1.00 0.00 C ATOM 105 C GLY A 8 3.408 4.123 -6.025 1.00 0.00 C ATOM 106 O GLY A 8 4.263 3.530 -6.677 1.00 0.00 O ATOM 0 H GLY A 8 1.826 6.484 -4.906 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.212 6.156 -6.682 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.575 5.876 -5.616 1.00 0.00 H new ATOM 110 N GLY A 9 2.395 3.465 -5.461 1.00 0.00 N ATOM 111 CA GLY A 9 2.178 2.033 -5.647 1.00 0.00 C ATOM 112 C GLY A 9 3.100 1.200 -4.764 1.00 0.00 C ATOM 113 O GLY A 9 2.601 0.423 -3.953 1.00 0.00 O ATOM 0 H GLY A 9 1.701 3.912 -4.862 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.140 1.790 -5.419 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.344 1.773 -6.692 1.00 0.00 H new ATOM 117 N LYS A 10 4.422 1.393 -4.914 1.00 0.00 N ATOM 118 CA LYS A 10 5.519 0.750 -4.167 1.00 0.00 C ATOM 119 C LYS A 10 5.143 -0.632 -3.616 1.00 0.00 C ATOM 120 O LYS A 10 4.782 -0.763 -2.450 1.00 0.00 O ATOM 121 CB LYS A 10 6.010 1.677 -3.045 1.00 0.00 C ATOM 122 CG LYS A 10 6.750 2.918 -3.567 1.00 0.00 C ATOM 123 CD LYS A 10 7.567 3.620 -2.467 1.00 0.00 C ATOM 124 CE LYS A 10 6.816 4.660 -1.622 1.00 0.00 C ATOM 125 NZ LYS A 10 5.534 4.153 -1.093 1.00 0.00 N ATOM 0 H LYS A 10 4.778 2.049 -5.609 1.00 0.00 H new ATOM 0 HA LYS A 10 6.331 0.581 -4.874 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.157 1.996 -2.446 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.672 1.118 -2.384 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.415 2.626 -4.379 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.028 3.620 -3.983 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.965 2.858 -1.797 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.420 4.111 -2.935 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.449 4.971 -0.791 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.628 5.546 -2.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.255 4.713 -0.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.800 4.232 -1.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.642 3.156 -0.818 1.00 0.00 H new ATOM 139 N LEU A 11 5.211 -1.650 -4.478 1.00 0.00 N ATOM 140 CA LEU A 11 4.798 -3.011 -4.141 1.00 0.00 C ATOM 141 C LEU A 11 5.620 -3.609 -2.988 1.00 0.00 C ATOM 142 O LEU A 11 6.675 -3.100 -2.615 1.00 0.00 O ATOM 143 CB LEU A 11 4.859 -3.900 -5.394 1.00 0.00 C ATOM 144 CG LEU A 11 3.998 -3.390 -6.561 1.00 0.00 C ATOM 145 CD1 LEU A 11 4.096 -4.374 -7.725 1.00 0.00 C ATOM 146 CD2 LEU A 11 2.528 -3.251 -6.171 1.00 0.00 C ATOM 0 H LEU A 11 5.556 -1.551 -5.433 1.00 0.00 H new ATOM 0 HA LEU A 11 3.768 -2.968 -3.786 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.895 -3.974 -5.725 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.536 -4.907 -5.129 1.00 0.00 H new ATOM 0 HG LEU A 11 4.374 -2.406 -6.842 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.487 -4.017 -8.556 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.135 -4.456 -8.046 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.736 -5.352 -7.406 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.958 -2.888 -7.026 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.140 -4.222 -5.862 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.436 -2.544 -5.347 1.00 0.00 H new ATOM 158 N CYS A 12 5.107 -4.693 -2.407 1.00 0.00 N ATOM 159 CA CYS A 12 5.504 -5.130 -1.077 1.00 0.00 C ATOM 160 C CYS A 12 6.496 -6.304 -1.082 1.00 0.00 C ATOM 161 O CYS A 12 6.701 -6.943 -2.113 1.00 0.00 O ATOM 162 CB CYS A 12 4.213 -5.466 -0.332 1.00 0.00 C ATOM 163 SG CYS A 12 3.240 -3.986 0.023 1.00 0.00 S ATOM 0 H CYS A 12 4.406 -5.289 -2.847 1.00 0.00 H new ATOM 0 HA CYS A 12 6.054 -4.334 -0.576 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.618 -6.158 -0.929 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.454 -5.975 0.601 1.00 0.00 H new ATOM 168 N PRO A 13 7.129 -6.602 0.068 1.00 0.00 N ATOM 169 CA PRO A 13 8.204 -7.583 0.134 1.00 0.00 C ATOM 170 C PRO A 13 7.766 -9.009 -0.211 1.00 0.00 C ATOM 171 O PRO A 13 6.622 -9.398 0.031 1.00 0.00 O ATOM 172 CB PRO A 13 8.739 -7.516 1.568 1.00 0.00 C ATOM 173 CG PRO A 13 8.373 -6.105 2.019 1.00 0.00 C ATOM 174 CD PRO A 13 7.036 -5.873 1.325 1.00 0.00 C ATOM 0 HA PRO A 13 8.961 -7.343 -0.613 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.279 -8.273 2.204 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.816 -7.682 1.603 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.285 -6.036 3.103 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.121 -5.374 1.713 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.208 -6.239 1.932 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.860 -4.811 1.153 1.00 0.00 H new ATOM 182 N ASN A 14 8.733 -9.795 -0.703 1.00 0.00 N ATOM 183 CA ASN A 14 8.690 -11.225 -1.032 1.00 0.00 C ATOM 184 C ASN A 14 7.508 -11.662 -1.910 1.00 0.00 C ATOM 185 O ASN A 14 7.697 -12.097 -3.041 1.00 0.00 O ATOM 186 CB ASN A 14 8.792 -12.046 0.265 1.00 0.00 C ATOM 187 CG ASN A 14 9.287 -13.452 -0.024 1.00 0.00 C ATOM 188 OD1 ASN A 14 10.465 -13.661 -0.264 1.00 0.00 O ATOM 189 ND2 ASN A 14 8.430 -14.450 -0.016 1.00 0.00 N ATOM 0 H ASN A 14 9.655 -9.406 -0.900 1.00 0.00 H new ATOM 0 HA ASN A 14 9.553 -11.425 -1.667 1.00 0.00 H new ATOM 0 HB2 ASN A 14 9.471 -11.553 0.961 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.817 -12.091 0.750 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.750 -15.399 -0.210 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.445 -14.275 0.185 1.00 0.00 H new ATOM 196 N ASN A 15 6.295 -11.574 -1.372 1.00 0.00 N ATOM 197 CA ASN A 15 5.052 -11.986 -2.014 1.00 0.00 C ATOM 198 C ASN A 15 3.819 -11.284 -1.417 1.00 0.00 C ATOM 199 O ASN A 15 2.715 -11.824 -1.514 1.00 0.00 O ATOM 200 CB ASN A 15 4.941 -13.516 -1.905 1.00 0.00 C ATOM 201 CG ASN A 15 4.759 -13.978 -0.469 1.00 0.00 C ATOM 202 OD1 ASN A 15 5.689 -14.426 0.185 1.00 0.00 O ATOM 203 ND2 ASN A 15 3.562 -13.851 0.063 1.00 0.00 N ATOM 0 H ASN A 15 6.146 -11.197 -0.436 1.00 0.00 H new ATOM 0 HA ASN A 15 5.076 -11.687 -3.062 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.099 -13.861 -2.505 1.00 0.00 H new ATOM 0 HB3 ASN A 15 5.838 -13.974 -2.321 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.402 -14.128 1.032 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.794 -13.476 -0.493 1.00 0.00 H new ATOM 210 N LEU A 16 3.987 -10.175 -0.689 1.00 0.00 N ATOM 211 CA LEU A 16 2.896 -9.611 0.093 1.00 0.00 C ATOM 212 C LEU A 16 1.986 -8.678 -0.710 1.00 0.00 C ATOM 213 O LEU A 16 2.327 -8.176 -1.778 1.00 0.00 O ATOM 214 CB LEU A 16 3.480 -8.892 1.314 1.00 0.00 C ATOM 215 CG LEU A 16 4.149 -9.830 2.327 1.00 0.00 C ATOM 216 CD1 LEU A 16 4.571 -9.014 3.545 1.00 0.00 C ATOM 217 CD2 LEU A 16 3.181 -10.901 2.823 1.00 0.00 C ATOM 0 H LEU A 16 4.864 -9.657 -0.629 1.00 0.00 H new ATOM 0 HA LEU A 16 2.257 -10.435 0.409 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.211 -8.158 0.976 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.683 -8.341 1.814 1.00 0.00 H new ATOM 0 HG LEU A 16 4.996 -10.305 1.833 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.048 -9.669 4.274 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.274 -8.239 3.238 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.693 -8.550 3.994 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.689 -11.547 3.539 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.328 -10.425 3.306 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.834 -11.497 1.979 1.00 0.00 H new ATOM 229 N CYS A 17 0.819 -8.427 -0.125 1.00 0.00 N ATOM 230 CA CYS A 17 -0.229 -7.561 -0.624 1.00 0.00 C ATOM 231 C CYS A 17 -0.068 -6.136 -0.083 1.00 0.00 C ATOM 232 O CYS A 17 0.803 -5.875 0.749 1.00 0.00 O ATOM 233 CB CYS A 17 -1.566 -8.135 -0.157 1.00 0.00 C ATOM 234 SG CYS A 17 -1.928 -9.848 -0.617 1.00 0.00 S ATOM 0 H CYS A 17 0.570 -8.854 0.767 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.179 -7.513 -1.712 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.606 -8.060 0.930 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.362 -7.503 -0.550 1.00 0.00 H new ATOM 239 N CYS A 18 -0.945 -5.230 -0.523 1.00 0.00 N ATOM 240 CA CYS A 18 -0.937 -3.810 -0.194 1.00 0.00 C ATOM 241 C CYS A 18 -2.369 -3.327 0.063 1.00 0.00 C ATOM 242 O CYS A 18 -3.265 -3.596 -0.735 1.00 0.00 O ATOM 243 CB CYS A 18 -0.330 -3.027 -1.361 1.00 0.00 C ATOM 244 SG CYS A 18 -0.341 -1.235 -1.097 1.00 0.00 S ATOM 0 H CYS A 18 -1.713 -5.482 -1.146 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.342 -3.648 0.705 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.696 -3.359 -1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.883 -3.257 -2.272 1.00 0.00 H new ATOM 249 N SER A 19 -2.581 -2.605 1.164 1.00 0.00 N ATOM 250 CA SER A 19 -3.904 -2.290 1.679 1.00 0.00 C ATOM 251 C SER A 19 -4.677 -1.293 0.819 1.00 0.00 C ATOM 252 O SER A 19 -4.161 -0.643 -0.098 1.00 0.00 O ATOM 253 CB SER A 19 -3.808 -1.819 3.140 1.00 0.00 C ATOM 254 OG SER A 19 -3.148 -0.585 3.324 1.00 0.00 O ATOM 0 H SER A 19 -1.824 -2.219 1.728 1.00 0.00 H new ATOM 0 HA SER A 19 -4.483 -3.213 1.639 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.816 -1.740 3.548 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.288 -2.582 3.719 1.00 0.00 H new ATOM 0 HG SER A 19 -3.202 -0.322 4.267 1.00 0.00 H new ATOM 260 N GLN A 20 -5.950 -1.134 1.176 1.00 0.00 N ATOM 261 CA GLN A 20 -6.836 -0.119 0.620 1.00 0.00 C ATOM 262 C GLN A 20 -6.280 1.253 0.997 1.00 0.00 C ATOM 263 O GLN A 20 -6.237 2.156 0.167 1.00 0.00 O ATOM 264 CB GLN A 20 -8.283 -0.268 1.142 1.00 0.00 C ATOM 265 CG GLN A 20 -8.819 -1.709 1.252 1.00 0.00 C ATOM 266 CD GLN A 20 -8.236 -2.460 2.447 1.00 0.00 C ATOM 267 OE1 GLN A 20 -7.523 -1.887 3.263 1.00 0.00 O ATOM 268 NE2 GLN A 20 -8.402 -3.760 2.529 1.00 0.00 N ATOM 0 H GLN A 20 -6.402 -1.722 1.876 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.876 -0.237 -0.463 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.342 0.196 2.126 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.945 0.295 0.484 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -9.905 -1.684 1.338 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.584 -2.252 0.336 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.994 -4.242 1.853 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -7.939 -4.288 3.269 1.00 0.00 H new ATOM 277 N TRP A 21 -5.770 1.374 2.230 1.00 0.00 N ATOM 278 CA TRP A 21 -5.104 2.588 2.676 1.00 0.00 C ATOM 279 C TRP A 21 -3.754 2.766 1.995 1.00 0.00 C ATOM 280 O TRP A 21 -3.620 3.633 1.139 1.00 0.00 O ATOM 281 CB TRP A 21 -4.997 2.669 4.206 1.00 0.00 C ATOM 282 CG TRP A 21 -5.570 3.947 4.722 1.00 0.00 C ATOM 283 CD1 TRP A 21 -6.635 4.062 5.546 1.00 0.00 C ATOM 284 CD2 TRP A 21 -5.178 5.311 4.373 1.00 0.00 C ATOM 285 NE1 TRP A 21 -6.926 5.402 5.724 1.00 0.00 N ATOM 286 CE2 TRP A 21 -6.115 6.209 4.956 1.00 0.00 C ATOM 287 CE3 TRP A 21 -4.117 5.885 3.642 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -6.040 7.598 4.783 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -4.032 7.278 3.454 1.00 0.00 C ATOM 290 CH2 TRP A 21 -5.006 8.132 3.998 1.00 0.00 C ATOM 0 H TRP A 21 -5.811 0.637 2.934 1.00 0.00 H new ATOM 0 HA TRP A 21 -5.732 3.425 2.371 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -5.521 1.825 4.655 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -3.952 2.590 4.504 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -7.173 3.239 5.994 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -7.653 5.751 6.348 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -3.357 5.245 3.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -6.767 8.248 5.247 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -3.212 7.693 2.887 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -4.959 9.195 3.813 1.00 0.00 H new ATOM 301 N GLY A 22 -2.737 1.960 2.299 1.00 0.00 N ATOM 302 CA GLY A 22 -1.373 2.302 1.887 1.00 0.00 C ATOM 303 C GLY A 22 -0.249 1.410 2.421 1.00 0.00 C ATOM 304 O GLY A 22 0.896 1.876 2.462 1.00 0.00 O ATOM 0 H GLY A 22 -2.825 1.086 2.817 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.332 2.285 0.798 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.171 3.327 2.198 1.00 0.00 H new ATOM 308 N TRP A 23 -0.536 0.195 2.900 1.00 0.00 N ATOM 309 CA TRP A 23 0.439 -0.541 3.707 1.00 0.00 C ATOM 310 C TRP A 23 0.501 -2.021 3.355 1.00 0.00 C ATOM 311 O TRP A 23 -0.475 -2.588 2.882 1.00 0.00 O ATOM 312 CB TRP A 23 0.058 -0.351 5.166 1.00 0.00 C ATOM 313 CG TRP A 23 0.070 1.078 5.594 1.00 0.00 C ATOM 314 CD1 TRP A 23 -0.969 1.940 5.529 1.00 0.00 C ATOM 315 CD2 TRP A 23 1.199 1.848 6.095 1.00 0.00 C ATOM 316 NE1 TRP A 23 -0.609 3.097 6.177 1.00 0.00 N ATOM 317 CE2 TRP A 23 0.731 3.130 6.481 1.00 0.00 C ATOM 318 CE3 TRP A 23 2.566 1.585 6.290 1.00 0.00 C ATOM 319 CZ2 TRP A 23 1.570 4.114 7.019 1.00 0.00 C ATOM 320 CZ3 TRP A 23 3.436 2.577 6.782 1.00 0.00 C ATOM 321 CH2 TRP A 23 2.945 3.848 7.128 1.00 0.00 C ATOM 0 H TRP A 23 -1.419 -0.291 2.746 1.00 0.00 H new ATOM 0 HA TRP A 23 1.436 -0.149 3.505 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.936 -0.765 5.332 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.748 -0.917 5.792 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.919 1.752 5.050 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.262 3.846 6.406 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.956 0.605 6.058 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.167 5.061 7.345 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.488 2.360 6.894 1.00 0.00 H new ATOM 0 HH2 TRP A 23 3.621 4.615 7.476 1.00 0.00 H new ATOM 332 N CYS A 24 1.646 -2.658 3.570 1.00 0.00 N ATOM 333 CA CYS A 24 1.855 -4.021 3.109 1.00 0.00 C ATOM 334 C CYS A 24 1.198 -5.040 4.041 1.00 0.00 C ATOM 335 O CYS A 24 1.019 -4.767 5.225 1.00 0.00 O ATOM 336 CB CYS A 24 3.361 -4.265 2.997 1.00 0.00 C ATOM 337 SG CYS A 24 4.145 -3.278 1.698 1.00 0.00 S ATOM 0 H CYS A 24 2.442 -2.251 4.061 1.00 0.00 H new ATOM 0 HA CYS A 24 1.385 -4.149 2.134 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.832 -4.037 3.953 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.538 -5.322 2.799 1.00 0.00 H new ATOM 342 N GLY A 25 0.878 -6.238 3.546 1.00 0.00 N ATOM 343 CA GLY A 25 0.339 -7.283 4.418 1.00 0.00 C ATOM 344 C GLY A 25 0.143 -8.635 3.739 1.00 0.00 C ATOM 345 O GLY A 25 0.292 -8.759 2.529 1.00 0.00 O ATOM 0 H GLY A 25 0.980 -6.505 2.567 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.010 -7.411 5.268 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.619 -6.948 4.816 1.00 0.00 H new ATOM 349 N SER A 26 -0.177 -9.666 4.524 1.00 0.00 N ATOM 350 CA SER A 26 -0.160 -11.069 4.089 1.00 0.00 C ATOM 351 C SER A 26 -1.526 -11.743 4.194 1.00 0.00 C ATOM 352 O SER A 26 -1.589 -12.923 4.537 1.00 0.00 O ATOM 353 CB SER A 26 0.845 -11.838 4.959 1.00 0.00 C ATOM 354 OG SER A 26 0.276 -12.118 6.220 1.00 0.00 O ATOM 0 H SER A 26 -0.460 -9.550 5.497 1.00 0.00 H new ATOM 0 HA SER A 26 0.124 -11.084 3.037 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.130 -12.767 4.465 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.755 -11.251 5.084 1.00 0.00 H new ATOM 0 HG SER A 26 -0.416 -12.805 6.121 1.00 0.00 H new ATOM 360 N THR A 27 -2.618 -10.989 4.076 1.00 0.00 N ATOM 361 CA THR A 27 -3.911 -11.437 4.593 1.00 0.00 C ATOM 362 C THR A 27 -5.047 -10.524 4.130 1.00 0.00 C ATOM 363 O THR A 27 -4.808 -9.476 3.529 1.00 0.00 O ATOM 364 CB THR A 27 -3.835 -11.566 6.124 1.00 0.00 C ATOM 365 OG1 THR A 27 -5.118 -11.750 6.672 1.00 0.00 O ATOM 366 CG2 THR A 27 -3.137 -10.364 6.771 1.00 0.00 C ATOM 0 H THR A 27 -2.634 -10.072 3.630 1.00 0.00 H new ATOM 0 HA THR A 27 -4.140 -12.422 4.186 1.00 0.00 H new ATOM 0 HB THR A 27 -3.231 -12.446 6.344 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.493 -10.881 6.927 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.107 -10.499 7.852 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.120 -10.284 6.387 1.00 0.00 H new ATOM 0 HG23 THR A 27 -3.687 -9.453 6.535 1.00 0.00 H new ATOM 374 N ASP A 28 -6.286 -10.953 4.376 1.00 0.00 N ATOM 375 CA ASP A 28 -7.514 -10.401 3.799 1.00 0.00 C ATOM 376 C ASP A 28 -7.569 -8.873 3.870 1.00 0.00 C ATOM 377 O ASP A 28 -7.713 -8.205 2.850 1.00 0.00 O ATOM 378 CB ASP A 28 -8.722 -11.023 4.510 1.00 0.00 C ATOM 379 CG ASP A 28 -10.039 -10.523 3.916 1.00 0.00 C ATOM 380 OD1 ASP A 28 -10.109 -10.459 2.667 1.00 0.00 O ATOM 381 OD2 ASP A 28 -10.948 -10.201 4.708 1.00 0.00 O ATOM 0 H ASP A 28 -6.470 -11.730 5.011 1.00 0.00 H new ATOM 0 HA ASP A 28 -7.531 -10.654 2.739 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -8.674 -12.109 4.429 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -8.685 -10.781 5.572 1.00 0.00 H new ATOM 386 N GLU A 29 -7.366 -8.302 5.057 1.00 0.00 N ATOM 387 CA GLU A 29 -7.439 -6.852 5.258 1.00 0.00 C ATOM 388 C GLU A 29 -6.393 -6.091 4.435 1.00 0.00 C ATOM 389 O GLU A 29 -6.547 -4.892 4.214 1.00 0.00 O ATOM 390 CB GLU A 29 -7.338 -6.435 6.744 1.00 0.00 C ATOM 391 CG GLU A 29 -7.420 -7.545 7.801 1.00 0.00 C ATOM 392 CD GLU A 29 -6.138 -8.380 7.826 1.00 0.00 C ATOM 393 OE1 GLU A 29 -5.167 -7.959 8.487 1.00 0.00 O ATOM 394 OE2 GLU A 29 -6.126 -9.416 7.118 1.00 0.00 O ATOM 0 H GLU A 29 -7.147 -8.827 5.904 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.431 -6.574 4.901 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.393 -5.909 6.882 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.134 -5.719 6.947 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.589 -7.104 8.783 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -8.273 -8.190 7.590 1.00 0.00 H new ATOM 401 N TYR A 30 -5.358 -6.777 3.942 1.00 0.00 N ATOM 402 CA TYR A 30 -4.288 -6.182 3.151 1.00 0.00 C ATOM 403 C TYR A 30 -4.254 -6.705 1.711 1.00 0.00 C ATOM 404 O TYR A 30 -3.573 -6.113 0.878 1.00 0.00 O ATOM 405 CB TYR A 30 -2.960 -6.425 3.872 1.00 0.00 C ATOM 406 CG TYR A 30 -2.841 -5.644 5.169 1.00 0.00 C ATOM 407 CD1 TYR A 30 -3.492 -6.085 6.337 1.00 0.00 C ATOM 408 CD2 TYR A 30 -2.142 -4.426 5.186 1.00 0.00 C ATOM 409 CE1 TYR A 30 -3.545 -5.251 7.469 1.00 0.00 C ATOM 410 CE2 TYR A 30 -2.184 -3.599 6.323 1.00 0.00 C ATOM 411 CZ TYR A 30 -2.922 -3.996 7.449 1.00 0.00 C ATOM 412 OH TYR A 30 -3.040 -3.154 8.512 1.00 0.00 O ATOM 0 H TYR A 30 -5.242 -7.780 4.087 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.472 -5.111 3.064 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.857 -7.489 4.084 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -2.138 -6.150 3.211 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -3.950 -7.063 6.364 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.569 -4.123 4.322 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -4.067 -5.579 8.356 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -1.650 -2.661 6.330 1.00 0.00 H new ATOM 0 HH TYR A 30 -2.303 -2.509 8.501 1.00 0.00 H new ATOM 422 N CYS A 31 -4.990 -7.775 1.392 1.00 0.00 N ATOM 423 CA CYS A 31 -5.108 -8.313 0.041 1.00 0.00 C ATOM 424 C CYS A 31 -6.437 -7.954 -0.636 1.00 0.00 C ATOM 425 O CYS A 31 -6.491 -7.869 -1.860 1.00 0.00 O ATOM 426 CB CYS A 31 -4.932 -9.831 0.117 1.00 0.00 C ATOM 427 SG CYS A 31 -3.333 -10.418 0.751 1.00 0.00 S ATOM 0 H CYS A 31 -5.529 -8.298 2.082 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.332 -7.862 -0.578 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.722 -10.237 0.749 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.078 -10.244 -0.881 1.00 0.00 H new ATOM 432 N SER A 32 -7.501 -7.703 0.129 1.00 0.00 N ATOM 433 CA SER A 32 -8.823 -7.391 -0.413 1.00 0.00 C ATOM 434 C SER A 32 -9.013 -5.884 -0.547 1.00 0.00 C ATOM 435 O SER A 32 -9.405 -5.203 0.403 1.00 0.00 O ATOM 436 CB SER A 32 -9.907 -8.018 0.466 1.00 0.00 C ATOM 437 OG SER A 32 -9.827 -9.418 0.322 1.00 0.00 O ATOM 0 H SER A 32 -7.468 -7.711 1.148 1.00 0.00 H new ATOM 0 HA SER A 32 -8.906 -7.817 -1.413 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.765 -7.733 1.508 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.893 -7.660 0.169 1.00 0.00 H new ATOM 0 HG SER A 32 -9.609 -9.824 1.187 1.00 0.00 H new HETATM 443 N NH2 A 33 -8.711 -5.355 -1.734 1.00 0.00 N TER 446 NH2 A 33 HETATM 447 C1 NAG A 34 -8.795 9.334 10.085 1.00 0.00 C HETATM 448 C2 NAG A 34 -8.849 8.038 9.299 1.00 0.00 C HETATM 449 C3 NAG A 34 -7.424 7.490 9.100 1.00 0.00 C HETATM 450 C4 NAG A 34 -6.392 8.542 8.635 1.00 0.00 C HETATM 451 C5 NAG A 34 -6.567 9.807 9.489 1.00 0.00 C HETATM 452 C6 NAG A 34 -5.650 10.960 9.038 1.00 0.00 C HETATM 453 C7 NAG A 34 -9.635 5.840 10.336 1.00 0.00 C HETATM 454 C8 NAG A 34 -10.807 5.218 11.029 1.00 0.00 C HETATM 455 N2 NAG A 34 -9.804 7.100 9.949 1.00 0.00 N HETATM 456 O1 NAG A 34 -10.067 9.899 10.056 1.00 0.00 O HETATM 457 O3 NAG A 34 -7.579 6.473 8.124 1.00 0.00 O HETATM 458 O4 NAG A 34 -5.010 8.106 8.745 1.00 0.00 O HETATM 459 O5 NAG A 34 -7.915 10.232 9.426 1.00 0.00 O HETATM 460 O6 NAG A 34 -4.342 10.843 9.563 1.00 0.00 O HETATM 461 O7 NAG A 34 -8.614 5.188 10.147 1.00 0.00 O HETATM 0 HO6 NAG A 34 -3.787 10.324 8.945 1.00 0.00 H new HETATM 0 HO3 NAG A 34 -7.908 5.656 8.553 1.00 0.00 H new HETATM 0 HO1 NAG A 34 -10.063 10.740 10.559 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -10.733 7.484 10.125 1.00 0.00 H new HETATM 0 H83 NAG A 34 -11.042 5.787 11.928 1.00 0.00 H new HETATM 0 H82 NAG A 34 -11.669 5.222 10.361 1.00 0.00 H new HETATM 0 H81 NAG A 34 -10.565 4.191 11.303 1.00 0.00 H new HETATM 0 H62 NAG A 34 -5.602 10.978 7.949 1.00 0.00 H new HETATM 0 H61 NAG A 34 -6.082 11.910 9.354 1.00 0.00 H new HETATM 0 H5 NAG A 34 -6.288 9.549 10.511 1.00 0.00 H new HETATM 0 H4 NAG A 34 -6.584 8.721 7.577 1.00 0.00 H new HETATM 0 H3 NAG A 34 -7.019 7.138 10.049 1.00 0.00 H new HETATM 0 H2 NAG A 34 -9.238 8.198 8.293 1.00 0.00 H new HETATM 0 H1 NAG A 34 -8.460 9.147 11.105 1.00 0.00 H new HETATM 476 C1 NAG A 35 -4.671 6.898 8.149 1.00 0.00 C HETATM 477 C2 NAG A 35 -3.187 6.852 7.794 1.00 0.00 C HETATM 478 C3 NAG A 35 -2.821 5.409 7.441 1.00 0.00 C HETATM 479 C4 NAG A 35 -3.214 4.399 8.534 1.00 0.00 C HETATM 480 C5 NAG A 35 -4.734 4.566 8.652 1.00 0.00 C HETATM 481 C6 NAG A 35 -5.404 3.536 9.583 1.00 0.00 C HETATM 482 C7 NAG A 35 -2.552 9.019 6.763 1.00 0.00 C HETATM 483 C8 NAG A 35 -1.958 9.675 5.555 1.00 0.00 C HETATM 484 N2 NAG A 35 -2.822 7.729 6.656 1.00 0.00 N HETATM 485 O3 NAG A 35 -1.429 5.415 7.234 1.00 0.00 O HETATM 486 O4 NAG A 35 -2.870 3.046 8.128 1.00 0.00 O HETATM 487 O5 NAG A 35 -4.992 5.882 9.100 1.00 0.00 O HETATM 488 O6 NAG A 35 -6.800 3.435 9.352 1.00 0.00 O HETATM 489 O7 NAG A 35 -2.739 9.664 7.784 1.00 0.00 O HETATM 0 HO6 NAG A 35 -7.275 4.062 9.937 1.00 0.00 H new HETATM 0 HO3 NAG A 35 -1.225 5.878 6.395 1.00 0.00 H new HETATM 0 HN2 NAG A 35 -2.776 7.309 5.728 1.00 0.00 H new HETATM 0 H83 NAG A 35 -1.014 9.191 5.306 1.00 0.00 H new HETATM 0 H82 NAG A 35 -2.646 9.582 4.715 1.00 0.00 H new HETATM 0 H81 NAG A 35 -1.781 10.730 5.764 1.00 0.00 H new HETATM 0 H62 NAG A 35 -4.941 2.560 9.436 1.00 0.00 H new HETATM 0 H61 NAG A 35 -5.228 3.818 10.621 1.00 0.00 H new HETATM 0 H5 NAG A 35 -5.170 4.387 7.669 1.00 0.00 H new HETATM 0 H4 NAG A 35 -2.697 4.570 9.478 1.00 0.00 H new HETATM 0 H3 NAG A 35 -3.371 5.085 6.558 1.00 0.00 H new HETATM 0 H2 NAG A 35 -2.636 7.216 8.661 1.00 0.00 H new HETATM 503 C1 NAG A 36 -2.307 2.185 9.077 1.00 0.00 C HETATM 504 C2 NAG A 36 -2.203 0.797 8.440 1.00 0.00 C HETATM 505 C3 NAG A 36 -1.243 -0.108 9.215 1.00 0.00 C HETATM 506 C4 NAG A 36 0.098 0.618 9.380 1.00 0.00 C HETATM 507 C5 NAG A 36 -0.235 1.852 10.219 1.00 0.00 C HETATM 508 C6 NAG A 36 1.047 2.550 10.716 1.00 0.00 C HETATM 509 C7 NAG A 36 -4.018 -0.203 7.053 1.00 0.00 C HETATM 510 C8 NAG A 36 -5.360 -0.867 7.095 1.00 0.00 C HETATM 511 N2 NAG A 36 -3.523 0.159 8.233 1.00 0.00 N HETATM 512 O3 NAG A 36 -1.066 -1.292 8.469 1.00 0.00 O HETATM 513 O4 NAG A 36 1.112 -0.196 10.019 1.00 0.00 O HETATM 514 O5 NAG A 36 -1.015 2.707 9.400 1.00 0.00 O HETATM 515 O6 NAG A 36 2.098 2.545 9.766 1.00 0.00 O HETATM 516 O7 NAG A 36 -3.452 -0.027 5.975 1.00 0.00 O HETATM 0 HO6 NAG A 36 1.856 3.116 9.007 1.00 0.00 H new HETATM 0 HO4 NAG A 36 1.999 0.168 9.817 1.00 0.00 H new HETATM 0 HO3 NAG A 36 -0.452 -1.890 8.945 1.00 0.00 H new HETATM 0 HN2 NAG A 36 -4.096 -0.016 9.058 1.00 0.00 H new HETATM 0 H83 NAG A 36 -5.298 -1.775 7.695 1.00 0.00 H new HETATM 0 H82 NAG A 36 -6.088 -0.188 7.539 1.00 0.00 H new HETATM 0 H81 NAG A 36 -5.672 -1.121 6.082 1.00 0.00 H new HETATM 0 H62 NAG A 36 0.811 3.581 10.979 1.00 0.00 H new HETATM 0 H61 NAG A 36 1.389 2.059 11.627 1.00 0.00 H new HETATM 0 H5 NAG A 36 -0.791 1.575 11.115 1.00 0.00 H new HETATM 0 H4 NAG A 36 0.529 0.869 8.411 1.00 0.00 H new HETATM 0 H3 NAG A 36 -1.639 -0.348 10.202 1.00 0.00 H new HETATM 0 H2 NAG A 36 -1.781 0.944 7.446 1.00 0.00 H new