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 180:sc= 0.989 USER MOD Set 1.2: A 36 NAG O3 : rot -65:sc= 1.19 USER MOD Set 2.1: A 14 ASN : amide:sc= 1.17 K(o=2.2,f=1.4) USER MOD Set 2.2: A 15 ASN : amide:sc= 1 K(o=2.2,f=1.4) USER MOD Set 3.1: A 2 GLN : amide:sc= 1.07 K(o=3.8,f=-7.5!) USER MOD Set 3.2: A 10 LYS NZ :NH3+ 167:sc= 2.77 (180deg=1.45) USER MOD Single : A 1 GLU N :NH3+ 148:sc= 2.04 (180deg=1.02) USER MOD Single : A 6 GLN : amide:sc= 2.67 K(o=2.7,f=-9.6!) USER MOD Single : A 19 SER OG : rot 130:sc= 2.01 USER MOD Single : A 20 GLN : amide:sc= 0.0455 K(o=0.046,f=-0.71) USER MOD Single : A 26 SER OG : rot 58:sc= 0.807 USER MOD Single : A 27 THR OG1 : rot 101:sc= 1.3 USER MOD Single : A 32 SER OG : rot 74:sc= 1.17 USER MOD Single : A 34 NAG O1 : rot 180:sc= 0 USER MOD Single : A 34 NAG O3 : rot 102:sc= 0.406 USER MOD Single : A 34 NAG O6 : rot 121:sc= 1.24 USER MOD Single : A 35 NAG O3 : rot -76:sc= 1.73 USER MOD Single : A 35 NAG O6 : rot 180:sc= 0 USER MOD Single : A 36 NAG O4 : rot -135:sc= 0.396 USER MOD Single : A 36 NAG O6 : rot 180:sc= 0.555 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.944 6.001 4.412 1.00 0.00 N ATOM 2 CA GLU A 1 2.340 4.906 3.627 1.00 0.00 C ATOM 3 C GLU A 1 3.458 4.307 2.784 1.00 0.00 C ATOM 4 O GLU A 1 4.445 5.001 2.559 1.00 0.00 O ATOM 5 CB GLU A 1 1.155 5.411 2.785 1.00 0.00 C ATOM 6 CG GLU A 1 -0.204 5.344 3.511 1.00 0.00 C ATOM 7 CD GLU A 1 -0.320 6.172 4.796 1.00 0.00 C ATOM 8 OE1 GLU A 1 0.647 6.894 5.115 1.00 0.00 O ATOM 9 OE2 GLU A 1 -1.349 6.048 5.501 1.00 0.00 O ATOM 0 H1 GLU A 1 2.239 6.750 4.563 1.00 0.00 H new ATOM 0 H2 GLU A 1 3.262 5.634 5.332 1.00 0.00 H new ATOM 0 H3 GLU A 1 3.758 6.391 3.895 1.00 0.00 H new ATOM 0 HA GLU A 1 1.916 4.138 4.273 1.00 0.00 H new ATOM 0 HB2 GLU A 1 1.347 6.442 2.489 1.00 0.00 H new ATOM 0 HB3 GLU A 1 1.096 4.822 1.870 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -0.980 5.672 2.819 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -0.413 4.302 3.753 1.00 0.00 H new ATOM 18 N GLN A 2 3.369 3.032 2.396 1.00 0.00 N ATOM 19 CA GLN A 2 4.495 2.282 1.826 1.00 0.00 C ATOM 20 C GLN A 2 4.150 1.517 0.534 1.00 0.00 C ATOM 21 O GLN A 2 5.053 1.040 -0.147 1.00 0.00 O ATOM 22 CB GLN A 2 5.026 1.347 2.924 1.00 0.00 C ATOM 23 CG GLN A 2 6.413 0.747 2.649 1.00 0.00 C ATOM 24 CD GLN A 2 6.371 -0.771 2.531 1.00 0.00 C ATOM 25 OE1 GLN A 2 6.593 -1.325 1.463 1.00 0.00 O ATOM 26 NE2 GLN A 2 6.114 -1.481 3.616 1.00 0.00 N ATOM 0 H GLN A 2 2.510 2.487 2.468 1.00 0.00 H new ATOM 0 HA GLN A 2 5.263 2.989 1.512 1.00 0.00 H new ATOM 0 HB2 GLN A 2 5.065 1.899 3.863 1.00 0.00 H new ATOM 0 HB3 GLN A 2 4.315 0.532 3.062 1.00 0.00 H new ATOM 0 HG2 GLN A 2 6.814 1.170 1.728 1.00 0.00 H new ATOM 0 HG3 GLN A 2 7.094 1.028 3.452 1.00 0.00 H new ATOM 0 HE21 GLN A 2 5.930 -1.010 4.502 1.00 0.00 H new ATOM 0 HE22 GLN A 2 6.100 -2.500 3.567 1.00 0.00 H new ATOM 35 N CYS A 3 2.876 1.427 0.148 1.00 0.00 N ATOM 36 CA CYS A 3 2.450 0.895 -1.146 1.00 0.00 C ATOM 37 C CYS A 3 1.100 1.510 -1.533 1.00 0.00 C ATOM 38 O CYS A 3 0.560 2.335 -0.797 1.00 0.00 O ATOM 39 CB CYS A 3 2.381 -0.636 -1.082 1.00 0.00 C ATOM 40 SG CYS A 3 0.998 -1.273 -0.108 1.00 0.00 S ATOM 0 H CYS A 3 2.099 1.727 0.736 1.00 0.00 H new ATOM 0 HA CYS A 3 3.174 1.161 -1.916 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.308 -1.028 -2.096 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.313 -1.014 -0.660 1.00 0.00 H new ATOM 45 N GLY A 4 0.543 1.122 -2.679 1.00 0.00 N ATOM 46 CA GLY A 4 -0.774 1.590 -3.099 1.00 0.00 C ATOM 47 C GLY A 4 -0.778 3.081 -3.444 1.00 0.00 C ATOM 48 O GLY A 4 0.253 3.755 -3.393 1.00 0.00 O ATOM 0 H GLY A 4 0.988 0.481 -3.336 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.101 1.018 -3.967 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.495 1.402 -2.303 1.00 0.00 H new ATOM 52 N ARG A 5 -1.936 3.618 -3.840 1.00 0.00 N ATOM 53 CA ARG A 5 -2.043 4.985 -4.364 1.00 0.00 C ATOM 54 C ARG A 5 -1.360 6.010 -3.456 1.00 0.00 C ATOM 55 O ARG A 5 -0.542 6.791 -3.935 1.00 0.00 O ATOM 56 CB ARG A 5 -3.521 5.299 -4.638 1.00 0.00 C ATOM 57 CG ARG A 5 -3.749 6.586 -5.448 1.00 0.00 C ATOM 58 CD ARG A 5 -3.739 7.878 -4.621 1.00 0.00 C ATOM 59 NE ARG A 5 -4.707 7.808 -3.515 1.00 0.00 N ATOM 60 CZ ARG A 5 -5.977 8.178 -3.507 1.00 0.00 C ATOM 61 NH1 ARG A 5 -6.526 8.838 -4.500 1.00 0.00 N ATOM 62 NH2 ARG A 5 -6.716 7.861 -2.473 1.00 0.00 N ATOM 0 H ARG A 5 -2.825 3.119 -3.807 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.501 5.055 -5.307 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.966 4.461 -5.174 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.046 5.383 -3.687 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.978 6.657 -6.215 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.706 6.509 -5.964 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.739 8.050 -4.223 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.977 8.726 -5.263 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.352 7.424 -2.639 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -5.969 9.085 -5.318 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.510 9.104 -4.453 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.310 7.340 -1.696 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.698 8.136 -2.445 1.00 0.00 H new ATOM 76 N GLN A 6 -1.618 5.955 -2.146 1.00 0.00 N ATOM 77 CA GLN A 6 -1.024 6.884 -1.177 1.00 0.00 C ATOM 78 C GLN A 6 0.512 6.815 -1.098 1.00 0.00 C ATOM 79 O GLN A 6 1.116 7.710 -0.514 1.00 0.00 O ATOM 80 CB GLN A 6 -1.619 6.664 0.224 1.00 0.00 C ATOM 81 CG GLN A 6 -3.094 7.071 0.352 1.00 0.00 C ATOM 82 CD GLN A 6 -4.055 6.084 -0.292 1.00 0.00 C ATOM 83 OE1 GLN A 6 -4.833 6.435 -1.172 1.00 0.00 O ATOM 84 NE2 GLN A 6 -4.003 4.834 0.114 1.00 0.00 N ATOM 0 H GLN A 6 -2.243 5.267 -1.727 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.274 7.880 -1.544 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.520 5.611 0.487 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.033 7.230 0.948 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.344 7.173 1.408 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.233 8.051 -0.104 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.348 4.563 0.848 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.617 4.136 -0.305 1.00 0.00 H new ATOM 93 N ALA A 7 1.159 5.810 -1.698 1.00 0.00 N ATOM 94 CA ALA A 7 2.613 5.738 -1.789 1.00 0.00 C ATOM 95 C ALA A 7 3.105 5.642 -3.243 1.00 0.00 C ATOM 96 O ALA A 7 4.241 5.237 -3.475 1.00 0.00 O ATOM 97 CB ALA A 7 3.099 4.546 -0.964 1.00 0.00 C ATOM 0 H ALA A 7 0.682 5.022 -2.135 1.00 0.00 H new ATOM 0 HA ALA A 7 3.031 6.662 -1.389 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.185 4.481 -1.024 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.800 4.677 0.076 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.659 3.629 -1.355 1.00 0.00 H new ATOM 103 N GLY A 8 2.267 5.955 -4.241 1.00 0.00 N ATOM 104 CA GLY A 8 2.692 5.812 -5.635 1.00 0.00 C ATOM 105 C GLY A 8 2.789 4.347 -6.070 1.00 0.00 C ATOM 106 O GLY A 8 3.696 3.947 -6.796 1.00 0.00 O ATOM 0 H GLY A 8 1.316 6.300 -4.113 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.987 6.334 -6.282 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.662 6.292 -5.767 1.00 0.00 H new ATOM 110 N GLY A 9 1.883 3.505 -5.579 1.00 0.00 N ATOM 111 CA GLY A 9 1.799 2.093 -5.941 1.00 0.00 C ATOM 112 C GLY A 9 2.804 1.233 -5.179 1.00 0.00 C ATOM 113 O GLY A 9 2.389 0.272 -4.531 1.00 0.00 O ATOM 0 H GLY A 9 1.173 3.791 -4.905 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.791 1.730 -5.742 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.972 1.985 -7.012 1.00 0.00 H new ATOM 117 N LYS A 10 4.095 1.594 -5.258 1.00 0.00 N ATOM 118 CA LYS A 10 5.271 0.951 -4.638 1.00 0.00 C ATOM 119 C LYS A 10 4.972 -0.429 -4.040 1.00 0.00 C ATOM 120 O LYS A 10 4.711 -0.546 -2.844 1.00 0.00 O ATOM 121 CB LYS A 10 5.896 1.906 -3.600 1.00 0.00 C ATOM 122 CG LYS A 10 7.426 1.781 -3.497 1.00 0.00 C ATOM 123 CD LYS A 10 8.020 0.431 -3.058 1.00 0.00 C ATOM 124 CE LYS A 10 7.915 0.145 -1.554 1.00 0.00 C ATOM 125 NZ LYS A 10 6.729 -0.662 -1.207 1.00 0.00 N ATOM 0 H LYS A 10 4.369 2.412 -5.803 1.00 0.00 H new ATOM 0 HA LYS A 10 5.994 0.760 -5.431 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.640 2.933 -3.861 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.456 1.707 -2.623 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.846 2.028 -4.472 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.775 2.541 -2.798 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.515 -0.367 -3.602 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.070 0.400 -3.348 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.813 -0.377 -1.224 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.878 1.089 -1.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.819 -1.010 -0.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.874 -0.075 -1.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.657 -1.470 -1.857 1.00 0.00 H new ATOM 139 N LEU A 11 5.015 -1.472 -4.872 1.00 0.00 N ATOM 140 CA LEU A 11 4.598 -2.823 -4.488 1.00 0.00 C ATOM 141 C LEU A 11 5.384 -3.392 -3.293 1.00 0.00 C ATOM 142 O LEU A 11 6.400 -2.845 -2.863 1.00 0.00 O ATOM 143 CB LEU A 11 4.677 -3.757 -5.708 1.00 0.00 C ATOM 144 CG LEU A 11 3.823 -3.300 -6.901 1.00 0.00 C ATOM 145 CD1 LEU A 11 3.932 -4.332 -8.021 1.00 0.00 C ATOM 146 CD2 LEU A 11 2.348 -3.150 -6.529 1.00 0.00 C ATOM 0 H LEU A 11 5.342 -1.403 -5.836 1.00 0.00 H new ATOM 0 HA LEU A 11 3.565 -2.756 -4.148 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.716 -3.834 -6.027 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.360 -4.756 -5.409 1.00 0.00 H new ATOM 0 HG LEU A 11 4.198 -2.327 -7.219 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.328 -4.013 -8.870 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.973 -4.424 -8.331 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.573 -5.297 -7.663 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.783 -2.825 -7.403 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.961 -4.108 -6.182 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.246 -2.409 -5.736 1.00 0.00 H new ATOM 158 N CYS A 12 4.875 -4.484 -2.727 1.00 0.00 N ATOM 159 CA CYS A 12 5.294 -4.971 -1.418 1.00 0.00 C ATOM 160 C CYS A 12 6.405 -6.028 -1.486 1.00 0.00 C ATOM 161 O CYS A 12 6.620 -6.644 -2.528 1.00 0.00 O ATOM 162 CB CYS A 12 4.046 -5.510 -0.725 1.00 0.00 C ATOM 163 SG CYS A 12 2.936 -4.188 -0.200 1.00 0.00 S ATOM 0 H CYS A 12 4.156 -5.058 -3.168 1.00 0.00 H new ATOM 0 HA CYS A 12 5.736 -4.151 -0.853 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.516 -6.180 -1.403 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.340 -6.101 0.142 1.00 0.00 H new ATOM 168 N PRO A 13 7.124 -6.247 -0.373 1.00 0.00 N ATOM 169 CA PRO A 13 8.304 -7.097 -0.364 1.00 0.00 C ATOM 170 C PRO A 13 7.981 -8.584 -0.168 1.00 0.00 C ATOM 171 O PRO A 13 6.871 -8.968 0.214 1.00 0.00 O ATOM 172 CB PRO A 13 9.159 -6.557 0.786 1.00 0.00 C ATOM 173 CG PRO A 13 8.113 -6.066 1.784 1.00 0.00 C ATOM 174 CD PRO A 13 7.022 -5.503 0.875 1.00 0.00 C ATOM 0 HA PRO A 13 8.815 -7.062 -1.326 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.795 -7.331 1.215 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.815 -5.751 0.458 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.740 -6.876 2.411 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.516 -5.305 2.452 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.037 -5.626 1.324 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.165 -4.436 0.707 1.00 0.00 H new ATOM 182 N ASN A 14 9.015 -9.405 -0.397 1.00 0.00 N ATOM 183 CA ASN A 14 9.103 -10.855 -0.202 1.00 0.00 C ATOM 184 C ASN A 14 8.023 -11.657 -0.940 1.00 0.00 C ATOM 185 O ASN A 14 8.324 -12.407 -1.862 1.00 0.00 O ATOM 186 CB ASN A 14 9.156 -11.168 1.303 1.00 0.00 C ATOM 187 CG ASN A 14 9.837 -12.501 1.556 1.00 0.00 C ATOM 188 OD1 ASN A 14 11.053 -12.590 1.546 1.00 0.00 O ATOM 189 ND2 ASN A 14 9.101 -13.568 1.785 1.00 0.00 N ATOM 0 H ASN A 14 9.894 -9.033 -0.758 1.00 0.00 H new ATOM 0 HA ASN A 14 10.031 -11.190 -0.666 1.00 0.00 H new ATOM 0 HB2 ASN A 14 9.693 -10.376 1.824 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.145 -11.189 1.710 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.548 -14.469 1.954 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.084 -13.494 1.793 1.00 0.00 H new ATOM 196 N ASN A 15 6.771 -11.502 -0.519 1.00 0.00 N ATOM 197 CA ASN A 15 5.609 -12.196 -1.061 1.00 0.00 C ATOM 198 C ASN A 15 4.277 -11.519 -0.680 1.00 0.00 C ATOM 199 O ASN A 15 3.244 -12.193 -0.676 1.00 0.00 O ATOM 200 CB ASN A 15 5.649 -13.657 -0.579 1.00 0.00 C ATOM 201 CG ASN A 15 5.441 -13.770 0.923 1.00 0.00 C ATOM 202 OD1 ASN A 15 6.378 -13.924 1.691 1.00 0.00 O ATOM 203 ND2 ASN A 15 4.209 -13.667 1.375 1.00 0.00 N ATOM 0 H ASN A 15 6.530 -10.864 0.239 1.00 0.00 H new ATOM 0 HA ASN A 15 5.657 -12.156 -2.149 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.879 -14.230 -1.095 1.00 0.00 H new ATOM 0 HB3 ASN A 15 6.608 -14.100 -0.846 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.028 -13.716 2.378 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.435 -13.539 0.723 1.00 0.00 H new ATOM 210 N LEU A 16 4.286 -10.261 -0.225 1.00 0.00 N ATOM 211 CA LEU A 16 3.114 -9.686 0.425 1.00 0.00 C ATOM 212 C LEU A 16 2.203 -8.926 -0.546 1.00 0.00 C ATOM 213 O LEU A 16 2.604 -8.499 -1.626 1.00 0.00 O ATOM 214 CB LEU A 16 3.595 -8.768 1.552 1.00 0.00 C ATOM 215 CG LEU A 16 4.402 -9.474 2.652 1.00 0.00 C ATOM 216 CD1 LEU A 16 4.855 -8.427 3.663 1.00 0.00 C ATOM 217 CD2 LEU A 16 3.582 -10.522 3.405 1.00 0.00 C ATOM 0 H LEU A 16 5.085 -9.631 -0.296 1.00 0.00 H new ATOM 0 HA LEU A 16 2.507 -10.499 0.823 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.208 -7.976 1.121 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.728 -8.288 2.007 1.00 0.00 H new ATOM 0 HG LEU A 16 5.239 -9.979 2.170 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.430 -8.909 4.453 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.476 -7.684 3.163 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.982 -7.938 4.096 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.203 -10.989 4.170 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.724 -10.043 3.876 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.234 -11.283 2.706 1.00 0.00 H new ATOM 229 N CYS A 17 0.969 -8.717 -0.099 1.00 0.00 N ATOM 230 CA CYS A 17 -0.061 -7.908 -0.720 1.00 0.00 C ATOM 231 C CYS A 17 -0.123 -6.527 -0.045 1.00 0.00 C ATOM 232 O CYS A 17 0.659 -6.237 0.859 1.00 0.00 O ATOM 233 CB CYS A 17 -1.356 -8.734 -0.732 1.00 0.00 C ATOM 234 SG CYS A 17 -1.983 -9.414 0.837 1.00 0.00 S ATOM 0 H CYS A 17 0.644 -9.142 0.770 1.00 0.00 H new ATOM 0 HA CYS A 17 0.149 -7.668 -1.762 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.141 -8.109 -1.157 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.208 -9.569 -1.417 1.00 0.00 H new ATOM 239 N CYS A 18 -0.992 -5.649 -0.540 1.00 0.00 N ATOM 240 CA CYS A 18 -0.980 -4.204 -0.308 1.00 0.00 C ATOM 241 C CYS A 18 -2.376 -3.669 0.048 1.00 0.00 C ATOM 242 O CYS A 18 -3.340 -3.917 -0.670 1.00 0.00 O ATOM 243 CB CYS A 18 -0.471 -3.507 -1.574 1.00 0.00 C ATOM 244 SG CYS A 18 -0.462 -1.696 -1.463 1.00 0.00 S ATOM 0 H CYS A 18 -1.762 -5.938 -1.143 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.324 -3.997 0.538 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.541 -3.853 -1.786 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.094 -3.806 -2.417 1.00 0.00 H new ATOM 249 N SER A 19 -2.484 -2.909 1.141 1.00 0.00 N ATOM 250 CA SER A 19 -3.745 -2.363 1.636 1.00 0.00 C ATOM 251 C SER A 19 -4.252 -1.183 0.807 1.00 0.00 C ATOM 252 O SER A 19 -3.492 -0.518 0.103 1.00 0.00 O ATOM 253 CB SER A 19 -3.575 -1.963 3.107 1.00 0.00 C ATOM 254 OG SER A 19 -2.742 -0.845 3.290 1.00 0.00 O ATOM 0 H SER A 19 -1.681 -2.653 1.715 1.00 0.00 H new ATOM 0 HA SER A 19 -4.503 -3.141 1.544 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.555 -1.750 3.533 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.164 -2.807 3.660 1.00 0.00 H new ATOM 0 HG SER A 19 -3.192 -0.193 3.867 1.00 0.00 H new ATOM 260 N GLN A 20 -5.538 -0.859 0.955 1.00 0.00 N ATOM 261 CA GLN A 20 -6.167 0.291 0.311 1.00 0.00 C ATOM 262 C GLN A 20 -5.667 1.570 0.977 1.00 0.00 C ATOM 263 O GLN A 20 -5.521 2.601 0.316 1.00 0.00 O ATOM 264 CB GLN A 20 -7.700 0.189 0.428 1.00 0.00 C ATOM 265 CG GLN A 20 -8.332 -0.825 -0.538 1.00 0.00 C ATOM 266 CD GLN A 20 -7.616 -2.168 -0.564 1.00 0.00 C ATOM 267 OE1 GLN A 20 -6.931 -2.485 -1.527 1.00 0.00 O ATOM 268 NE2 GLN A 20 -7.712 -2.963 0.486 1.00 0.00 N ATOM 0 H GLN A 20 -6.180 -1.398 1.536 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.904 0.308 -0.747 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.959 -0.088 1.450 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.135 1.171 0.244 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -9.373 -0.983 -0.256 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.334 -0.404 -1.543 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.286 -2.688 1.283 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -7.212 -3.852 0.500 1.00 0.00 H new ATOM 277 N TRP A 21 -5.328 1.491 2.271 1.00 0.00 N ATOM 278 CA TRP A 21 -4.610 2.578 2.931 1.00 0.00 C ATOM 279 C TRP A 21 -3.169 2.707 2.433 1.00 0.00 C ATOM 280 O TRP A 21 -2.689 3.828 2.292 1.00 0.00 O ATOM 281 CB TRP A 21 -4.700 2.470 4.460 1.00 0.00 C ATOM 282 CG TRP A 21 -5.504 3.584 5.057 1.00 0.00 C ATOM 283 CD1 TRP A 21 -6.640 3.458 5.779 1.00 0.00 C ATOM 284 CD2 TRP A 21 -5.277 5.019 4.913 1.00 0.00 C ATOM 285 NE1 TRP A 21 -7.121 4.717 6.091 1.00 0.00 N ATOM 286 CE2 TRP A 21 -6.375 5.712 5.498 1.00 0.00 C ATOM 287 CE3 TRP A 21 -4.240 5.808 4.372 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -6.467 7.112 5.496 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -4.326 7.212 4.354 1.00 0.00 C ATOM 290 CH2 TRP A 21 -5.447 7.864 4.893 1.00 0.00 C ATOM 0 H TRP A 21 -5.538 0.694 2.871 1.00 0.00 H new ATOM 0 HA TRP A 21 -5.108 3.507 2.653 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -5.149 1.514 4.730 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -3.696 2.481 4.884 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -7.099 2.523 6.066 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -7.930 4.888 6.688 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -3.364 5.325 3.964 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -7.312 7.605 5.953 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -3.524 7.793 3.923 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -5.524 8.940 4.844 1.00 0.00 H new ATOM 301 N GLY A 22 -2.503 1.613 2.057 1.00 0.00 N ATOM 302 CA GLY A 22 -1.234 1.693 1.334 1.00 0.00 C ATOM 303 C GLY A 22 -0.058 1.111 2.099 1.00 0.00 C ATOM 304 O GLY A 22 1.002 1.730 2.172 1.00 0.00 O ATOM 0 H GLY A 22 -2.822 0.662 2.242 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.334 1.168 0.384 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.024 2.737 1.101 1.00 0.00 H new ATOM 308 N TRP A 23 -0.227 -0.072 2.682 1.00 0.00 N ATOM 309 CA TRP A 23 0.825 -0.743 3.438 1.00 0.00 C ATOM 310 C TRP A 23 0.820 -2.244 3.126 1.00 0.00 C ATOM 311 O TRP A 23 -0.059 -2.704 2.411 1.00 0.00 O ATOM 312 CB TRP A 23 0.597 -0.444 4.913 1.00 0.00 C ATOM 313 CG TRP A 23 0.495 1.006 5.277 1.00 0.00 C ATOM 314 CD1 TRP A 23 -0.645 1.727 5.364 1.00 0.00 C ATOM 315 CD2 TRP A 23 1.564 1.915 5.666 1.00 0.00 C ATOM 316 NE1 TRP A 23 -0.368 2.894 6.043 1.00 0.00 N ATOM 317 CE2 TRP A 23 0.980 3.085 6.221 1.00 0.00 C ATOM 318 CE3 TRP A 23 2.968 1.849 5.656 1.00 0.00 C ATOM 319 CZ2 TRP A 23 1.744 4.108 6.802 1.00 0.00 C ATOM 320 CZ3 TRP A 23 3.754 2.867 6.233 1.00 0.00 C ATOM 321 CH2 TRP A 23 3.141 3.973 6.849 1.00 0.00 C ATOM 0 H TRP A 23 -1.102 -0.595 2.643 1.00 0.00 H new ATOM 0 HA TRP A 23 1.813 -0.378 3.158 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.319 -0.943 5.228 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.413 -0.886 5.484 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.608 1.438 4.969 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.083 3.542 6.375 1.00 0.00 H new ATOM 0 HE3 TRP A 23 3.454 1.001 5.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.265 4.987 7.207 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.831 2.797 6.202 1.00 0.00 H new ATOM 0 HH2 TRP A 23 3.741 4.714 7.355 1.00 0.00 H new ATOM 332 N CYS A 24 1.778 -3.026 3.625 1.00 0.00 N ATOM 333 CA CYS A 24 2.037 -4.372 3.105 1.00 0.00 C ATOM 334 C CYS A 24 1.659 -5.494 4.081 1.00 0.00 C ATOM 335 O CYS A 24 1.876 -5.382 5.285 1.00 0.00 O ATOM 336 CB CYS A 24 3.516 -4.454 2.731 1.00 0.00 C ATOM 337 SG CYS A 24 3.954 -3.362 1.356 1.00 0.00 S ATOM 0 H CYS A 24 2.391 -2.750 4.392 1.00 0.00 H new ATOM 0 HA CYS A 24 1.401 -4.528 2.234 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.121 -4.196 3.600 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.762 -5.482 2.465 1.00 0.00 H new ATOM 342 N GLY A 25 1.111 -6.603 3.583 1.00 0.00 N ATOM 343 CA GLY A 25 0.564 -7.630 4.464 1.00 0.00 C ATOM 344 C GLY A 25 0.263 -8.951 3.771 1.00 0.00 C ATOM 345 O GLY A 25 0.514 -9.118 2.585 1.00 0.00 O ATOM 0 H GLY A 25 1.035 -6.810 2.587 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.270 -7.811 5.275 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.353 -7.253 4.917 1.00 0.00 H new ATOM 349 N SER A 26 -0.280 -9.905 4.524 1.00 0.00 N ATOM 350 CA SER A 26 -0.753 -11.193 4.010 1.00 0.00 C ATOM 351 C SER A 26 -2.124 -11.492 4.615 1.00 0.00 C ATOM 352 O SER A 26 -2.301 -12.503 5.294 1.00 0.00 O ATOM 353 CB SER A 26 0.253 -12.296 4.351 1.00 0.00 C ATOM 354 OG SER A 26 0.280 -12.506 5.748 1.00 0.00 O ATOM 0 H SER A 26 -0.407 -9.804 5.531 1.00 0.00 H new ATOM 0 HA SER A 26 -0.845 -11.152 2.925 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.020 -13.220 3.841 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.246 -12.017 3.997 1.00 0.00 H new ATOM 0 HG SER A 26 -0.619 -12.737 6.062 1.00 0.00 H new ATOM 360 N THR A 27 -3.053 -10.547 4.478 1.00 0.00 N ATOM 361 CA THR A 27 -4.332 -10.545 5.191 1.00 0.00 C ATOM 362 C THR A 27 -5.385 -9.862 4.325 1.00 0.00 C ATOM 363 O THR A 27 -5.054 -9.224 3.332 1.00 0.00 O ATOM 364 CB THR A 27 -4.222 -9.905 6.599 1.00 0.00 C ATOM 365 OG1 THR A 27 -4.984 -8.726 6.715 1.00 0.00 O ATOM 366 CG2 THR A 27 -2.794 -9.529 7.016 1.00 0.00 C ATOM 0 H THR A 27 -2.937 -9.746 3.857 1.00 0.00 H new ATOM 0 HA THR A 27 -4.637 -11.577 5.367 1.00 0.00 H new ATOM 0 HB THR A 27 -4.597 -10.693 7.251 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.823 -8.923 7.181 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.810 -9.088 8.013 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.170 -10.423 7.024 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.386 -8.808 6.307 1.00 0.00 H new ATOM 374 N ASP A 28 -6.647 -10.006 4.713 1.00 0.00 N ATOM 375 CA ASP A 28 -7.852 -9.410 4.138 1.00 0.00 C ATOM 376 C ASP A 28 -7.664 -8.035 3.474 1.00 0.00 C ATOM 377 O ASP A 28 -7.532 -7.978 2.252 1.00 0.00 O ATOM 378 CB ASP A 28 -8.896 -9.382 5.267 1.00 0.00 C ATOM 379 CG ASP A 28 -8.255 -8.803 6.532 1.00 0.00 C ATOM 380 OD1 ASP A 28 -7.431 -9.527 7.147 1.00 0.00 O ATOM 381 OD2 ASP A 28 -8.417 -7.581 6.728 1.00 0.00 O ATOM 0 H ASP A 28 -6.876 -10.597 5.512 1.00 0.00 H new ATOM 0 HA ASP A 28 -8.176 -10.021 3.295 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -9.754 -8.778 4.970 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.267 -10.389 5.461 1.00 0.00 H new ATOM 386 N GLU A 29 -7.669 -6.927 4.224 1.00 0.00 N ATOM 387 CA GLU A 29 -7.496 -5.570 3.686 1.00 0.00 C ATOM 388 C GLU A 29 -6.260 -5.484 2.786 1.00 0.00 C ATOM 389 O GLU A 29 -6.304 -4.916 1.694 1.00 0.00 O ATOM 390 CB GLU A 29 -7.427 -4.598 4.881 1.00 0.00 C ATOM 391 CG GLU A 29 -6.745 -3.243 4.646 1.00 0.00 C ATOM 392 CD GLU A 29 -7.372 -2.372 3.554 1.00 0.00 C ATOM 393 OE1 GLU A 29 -8.419 -2.756 2.987 1.00 0.00 O ATOM 394 OE2 GLU A 29 -6.755 -1.331 3.229 1.00 0.00 O ATOM 0 H GLU A 29 -7.795 -6.947 5.236 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.339 -5.298 3.051 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -8.445 -4.409 5.222 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.906 -5.101 5.696 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.753 -2.684 5.582 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.701 -3.421 4.390 1.00 0.00 H new ATOM 401 N TYR A 30 -5.165 -6.123 3.199 1.00 0.00 N ATOM 402 CA TYR A 30 -3.929 -6.123 2.430 1.00 0.00 C ATOM 403 C TYR A 30 -4.044 -6.920 1.123 1.00 0.00 C ATOM 404 O TYR A 30 -3.336 -6.621 0.167 1.00 0.00 O ATOM 405 CB TYR A 30 -2.787 -6.641 3.312 1.00 0.00 C ATOM 406 CG TYR A 30 -2.468 -5.758 4.507 1.00 0.00 C ATOM 407 CD1 TYR A 30 -1.511 -4.738 4.379 1.00 0.00 C ATOM 408 CD2 TYR A 30 -3.044 -6.007 5.767 1.00 0.00 C ATOM 409 CE1 TYR A 30 -1.104 -3.992 5.503 1.00 0.00 C ATOM 410 CE2 TYR A 30 -2.633 -5.264 6.891 1.00 0.00 C ATOM 411 CZ TYR A 30 -1.658 -4.261 6.762 1.00 0.00 C ATOM 412 OH TYR A 30 -1.278 -3.545 7.859 1.00 0.00 O ATOM 0 H TYR A 30 -5.114 -6.651 4.070 1.00 0.00 H new ATOM 0 HA TYR A 30 -3.715 -5.098 2.128 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -3.044 -7.638 3.670 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.890 -6.743 2.701 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -1.083 -4.524 3.411 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -3.802 -6.769 5.872 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -0.365 -3.212 5.394 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -3.070 -5.467 7.858 1.00 0.00 H new ATOM 0 HH TYR A 30 -1.766 -3.868 8.645 1.00 0.00 H new ATOM 422 N CYS A 31 -4.927 -7.915 1.026 1.00 0.00 N ATOM 423 CA CYS A 31 -5.064 -8.723 -0.185 1.00 0.00 C ATOM 424 C CYS A 31 -6.359 -8.405 -0.944 1.00 0.00 C ATOM 425 O CYS A 31 -6.541 -8.875 -2.063 1.00 0.00 O ATOM 426 CB CYS A 31 -4.951 -10.201 0.195 1.00 0.00 C ATOM 427 SG CYS A 31 -3.270 -10.900 0.267 1.00 0.00 S ATOM 0 H CYS A 31 -5.562 -8.181 1.778 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.259 -8.478 -0.878 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.419 -10.339 1.170 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.531 -10.782 -0.522 1.00 0.00 H new ATOM 432 N SER A 32 -7.228 -7.567 -0.376 1.00 0.00 N ATOM 433 CA SER A 32 -8.421 -7.046 -1.045 1.00 0.00 C ATOM 434 C SER A 32 -8.147 -5.728 -1.772 1.00 0.00 C ATOM 435 O SER A 32 -9.046 -5.183 -2.404 1.00 0.00 O ATOM 436 CB SER A 32 -9.537 -6.822 -0.024 1.00 0.00 C ATOM 437 OG SER A 32 -9.759 -8.007 0.711 1.00 0.00 O ATOM 0 H SER A 32 -7.120 -7.225 0.579 1.00 0.00 H new ATOM 0 HA SER A 32 -8.722 -7.788 -1.784 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.267 -6.010 0.651 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.453 -6.522 -0.533 1.00 0.00 H new ATOM 0 HG SER A 32 -9.025 -8.140 1.347 1.00 0.00 H new HETATM 443 N NH2 A 33 -6.935 -5.189 -1.678 1.00 0.00 N TER 446 NH2 A 33 HETATM 447 C1 NAG A 34 -9.129 8.336 10.202 1.00 0.00 C HETATM 448 C2 NAG A 34 -9.033 7.049 9.392 1.00 0.00 C HETATM 449 C3 NAG A 34 -7.638 6.425 9.557 1.00 0.00 C HETATM 450 C4 NAG A 34 -6.519 7.440 9.242 1.00 0.00 C HETATM 451 C5 NAG A 34 -6.779 8.653 10.149 1.00 0.00 C HETATM 452 C6 NAG A 34 -5.723 9.763 9.993 1.00 0.00 C HETATM 453 C7 NAG A 34 -10.291 5.522 10.906 1.00 0.00 C HETATM 454 C8 NAG A 34 -11.442 4.567 11.001 1.00 0.00 C HETATM 455 N2 NAG A 34 -10.120 6.101 9.726 1.00 0.00 N HETATM 456 O1 NAG A 34 -10.302 8.989 9.840 1.00 0.00 O HETATM 457 O3 NAG A 34 -7.596 5.330 8.666 1.00 0.00 O HETATM 458 O4 NAG A 34 -5.170 6.936 9.448 1.00 0.00 O HETATM 459 O5 NAG A 34 -8.052 9.186 9.829 1.00 0.00 O HETATM 460 O6 NAG A 34 -4.542 9.488 10.724 1.00 0.00 O HETATM 461 O7 NAG A 34 -9.581 5.737 11.876 1.00 0.00 O HETATM 0 HO6 NAG A 34 -3.777 9.460 10.112 1.00 0.00 H new HETATM 0 HO3 NAG A 34 -7.093 5.581 7.863 1.00 0.00 H new HETATM 0 HO1 NAG A 34 -10.384 9.821 10.351 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -10.790 5.876 8.990 1.00 0.00 H new HETATM 0 H83 NAG A 34 -12.371 5.094 10.782 1.00 0.00 H new HETATM 0 H82 NAG A 34 -11.305 3.759 10.282 1.00 0.00 H new HETATM 0 H81 NAG A 34 -11.489 4.152 12.008 1.00 0.00 H new HETATM 0 H62 NAG A 34 -5.476 9.880 8.938 1.00 0.00 H new HETATM 0 H61 NAG A 34 -6.143 10.711 10.329 1.00 0.00 H new HETATM 0 H5 NAG A 34 -6.730 8.307 11.181 1.00 0.00 H new HETATM 0 H4 NAG A 34 -6.556 7.684 8.180 1.00 0.00 H new HETATM 0 H3 NAG A 34 -7.471 6.110 10.587 1.00 0.00 H new HETATM 0 H2 NAG A 34 -9.167 7.295 8.339 1.00 0.00 H new HETATM 0 H1 NAG A 34 -9.106 8.111 11.268 1.00 0.00 H new HETATM 476 C1 NAG A 35 -4.740 5.860 8.675 1.00 0.00 C HETATM 477 C2 NAG A 35 -3.241 5.955 8.408 1.00 0.00 C HETATM 478 C3 NAG A 35 -2.758 4.610 7.870 1.00 0.00 C HETATM 479 C4 NAG A 35 -3.084 3.463 8.833 1.00 0.00 C HETATM 480 C5 NAG A 35 -4.611 3.451 8.915 1.00 0.00 C HETATM 481 C6 NAG A 35 -5.105 2.329 9.844 1.00 0.00 C HETATM 482 C7 NAG A 35 -2.630 8.263 7.741 1.00 0.00 C HETATM 483 C8 NAG A 35 -2.095 9.127 6.641 1.00 0.00 C HETATM 484 N2 NAG A 35 -2.904 7.009 7.425 1.00 0.00 N HETATM 485 O3 NAG A 35 -1.372 4.760 7.695 1.00 0.00 O HETATM 486 O4 NAG A 35 -2.613 2.185 8.325 1.00 0.00 O HETATM 487 O5 NAG A 35 -5.104 4.687 9.416 1.00 0.00 O HETATM 488 O6 NAG A 35 -4.556 2.462 11.143 1.00 0.00 O HETATM 489 O7 NAG A 35 -2.787 8.719 8.865 1.00 0.00 O HETATM 0 HO6 NAG A 35 -4.887 1.738 11.714 1.00 0.00 H new HETATM 0 HO3 NAG A 35 -1.200 5.293 6.891 1.00 0.00 H new HETATM 0 HN2 NAG A 35 -2.882 6.751 6.439 1.00 0.00 H new HETATM 0 H83 NAG A 35 -1.163 8.704 6.267 1.00 0.00 H new HETATM 0 H82 NAG A 35 -2.822 9.176 5.831 1.00 0.00 H new HETATM 0 H81 NAG A 35 -1.910 10.131 7.024 1.00 0.00 H new HETATM 0 H62 NAG A 35 -6.193 2.354 9.902 1.00 0.00 H new HETATM 0 H61 NAG A 35 -4.830 1.360 9.427 1.00 0.00 H new HETATM 0 H5 NAG A 35 -4.982 3.285 7.903 1.00 0.00 H new HETATM 0 H4 NAG A 35 -2.601 3.608 9.799 1.00 0.00 H new HETATM 0 H3 NAG A 35 -3.257 4.349 6.937 1.00 0.00 H new HETATM 0 H2 NAG A 35 -2.751 6.213 9.347 1.00 0.00 H new HETATM 503 C1 NAG A 36 -1.710 1.479 9.126 1.00 0.00 C HETATM 504 C2 NAG A 36 -1.265 0.231 8.365 1.00 0.00 C HETATM 505 C3 NAG A 36 0.014 -0.386 8.963 1.00 0.00 C HETATM 506 C4 NAG A 36 1.080 0.712 9.119 1.00 0.00 C HETATM 507 C5 NAG A 36 0.483 1.785 10.032 1.00 0.00 C HETATM 508 C6 NAG A 36 1.486 2.915 10.352 1.00 0.00 C HETATM 509 C7 NAG A 36 -3.020 -1.038 7.123 1.00 0.00 C HETATM 510 C8 NAG A 36 -4.169 -1.986 7.273 1.00 0.00 C HETATM 511 N2 NAG A 36 -2.370 -0.746 8.245 1.00 0.00 N HETATM 512 O3 NAG A 36 0.466 -1.397 8.075 1.00 0.00 O HETATM 513 O4 NAG A 36 2.328 0.227 9.673 1.00 0.00 O HETATM 514 O5 NAG A 36 -0.607 2.350 9.342 1.00 0.00 O HETATM 515 O6 NAG A 36 2.489 2.554 11.293 1.00 0.00 O HETATM 516 O7 NAG A 36 -2.743 -0.583 6.018 1.00 0.00 O HETATM 0 HO6 NAG A 36 3.086 3.317 11.444 1.00 0.00 H new HETATM 0 HO4 NAG A 36 2.644 0.849 10.361 1.00 0.00 H new HETATM 0 HO3 NAG A 36 -0.191 -2.124 8.045 1.00 0.00 H new HETATM 0 HN2 NAG A 36 -2.656 -1.235 9.093 1.00 0.00 H new HETATM 0 H83 NAG A 36 -3.809 -2.933 7.675 1.00 0.00 H new HETATM 0 H82 NAG A 36 -4.906 -1.559 7.953 1.00 0.00 H new HETATM 0 H81 NAG A 36 -4.629 -2.157 6.300 1.00 0.00 H new HETATM 0 H62 NAG A 36 1.968 3.231 9.427 1.00 0.00 H new HETATM 0 H61 NAG A 36 0.937 3.775 10.735 1.00 0.00 H new HETATM 0 H5 NAG A 36 0.198 1.322 10.976 1.00 0.00 H new HETATM 0 H4 NAG A 36 1.329 1.102 8.132 1.00 0.00 H new HETATM 0 H3 NAG A 36 -0.181 -0.818 9.944 1.00 0.00 H new HETATM 0 H2 NAG A 36 -1.004 0.538 7.352 1.00 0.00 H new