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 -152:sc= 0.812 USER MOD Set 1.2: A 36 NAG O3 : rot 145:sc= 1.04 USER MOD Single : A 1 GLU N :NH3+ -174:sc= 2.73 (180deg=2.49) USER MOD Single : A 2 GLN : amide:sc= 0.944 K(o=0.94,f=-6!) USER MOD Single : A 6 GLN : amide:sc= 1.11 K(o=1.1,f=-12!) USER MOD Single : A 10 LYS NZ :NH3+ -178:sc= 2.2 (180deg=2.08) USER MOD Single : A 14 ASN : amide:sc= -0.547 K(o=-0.55,f=-4.9!) USER MOD Single : A 15 ASN : amide:sc= 0.286 X(o=0.29,f=-0.17) USER MOD Single : A 19 SER OG : rot 170:sc= 2.85 USER MOD Single : A 20 GLN : amide:sc= 1.41 K(o=1.4,f=-5.1!) USER MOD Single : A 26 SER OG : rot 180:sc= -0.407 USER MOD Single : A 27 THR OG1 : rot 128:sc= 1.05 USER MOD Single : A 32 SER OG : rot -93:sc= 1.29 USER MOD Single : A 34 NAG O1 : rot 180:sc= 0 USER MOD Single : A 34 NAG O3 : rot -165:sc= 0.282 USER MOD Single : A 34 NAG O6 : rot 92:sc= 1.35 USER MOD Single : A 35 NAG O3 : rot -86:sc= 2.09 USER MOD Single : A 35 NAG O6 : rot 180:sc= 0 USER MOD Single : A 36 NAG O4 : rot 162:sc= 0.00357 USER MOD Single : A 36 NAG O6 : rot 64:sc= 1.52 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.561 4.064 1.654 1.00 0.00 N ATOM 2 CA GLU A 1 2.793 4.612 2.266 1.00 0.00 C ATOM 3 C GLU A 1 3.935 3.609 2.148 1.00 0.00 C ATOM 4 O GLU A 1 4.823 3.792 1.325 1.00 0.00 O ATOM 5 CB GLU A 1 2.567 4.988 3.736 1.00 0.00 C ATOM 6 CG GLU A 1 1.956 6.378 3.959 1.00 0.00 C ATOM 7 CD GLU A 1 0.454 6.406 3.683 1.00 0.00 C ATOM 8 OE1 GLU A 1 0.091 5.966 2.572 1.00 0.00 O ATOM 9 OE2 GLU A 1 -0.309 6.821 4.588 1.00 0.00 O ATOM 0 H1 GLU A 1 0.821 4.794 1.650 1.00 0.00 H new ATOM 0 H2 GLU A 1 1.761 3.768 0.677 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.235 3.244 2.204 1.00 0.00 H new ATOM 0 HA GLU A 1 3.060 5.519 1.724 1.00 0.00 H new ATOM 0 HB2 GLU A 1 1.914 4.243 4.191 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.522 4.938 4.260 1.00 0.00 H new ATOM 0 HG2 GLU A 1 2.140 6.692 4.987 1.00 0.00 H new ATOM 0 HG3 GLU A 1 2.455 7.099 3.312 1.00 0.00 H new ATOM 18 N GLN A 2 3.904 2.517 2.917 1.00 0.00 N ATOM 19 CA GLN A 2 4.844 1.405 2.742 1.00 0.00 C ATOM 20 C GLN A 2 4.640 0.726 1.380 1.00 0.00 C ATOM 21 O GLN A 2 5.571 0.142 0.826 1.00 0.00 O ATOM 22 CB GLN A 2 4.603 0.438 3.901 1.00 0.00 C ATOM 23 CG GLN A 2 5.479 -0.817 4.006 1.00 0.00 C ATOM 24 CD GLN A 2 4.889 -1.767 5.050 1.00 0.00 C ATOM 25 OE1 GLN A 2 3.682 -1.888 5.178 1.00 0.00 O ATOM 26 NE2 GLN A 2 5.674 -2.469 5.840 1.00 0.00 N ATOM 0 H GLN A 2 3.233 2.379 3.672 1.00 0.00 H new ATOM 0 HA GLN A 2 5.876 1.756 2.752 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.716 0.999 4.829 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.564 0.113 3.850 1.00 0.00 H new ATOM 0 HG2 GLN A 2 5.537 -1.315 3.038 1.00 0.00 H new ATOM 0 HG3 GLN A 2 6.496 -0.541 4.284 1.00 0.00 H new ATOM 0 HE21 GLN A 2 6.687 -2.388 5.755 1.00 0.00 H new ATOM 0 HE22 GLN A 2 5.269 -3.094 6.537 1.00 0.00 H new ATOM 35 N CYS A 3 3.438 0.856 0.816 1.00 0.00 N ATOM 36 CA CYS A 3 3.093 0.449 -0.538 1.00 0.00 C ATOM 37 C CYS A 3 1.930 1.314 -1.058 1.00 0.00 C ATOM 38 O CYS A 3 1.500 2.257 -0.383 1.00 0.00 O ATOM 39 CB CYS A 3 2.740 -1.043 -0.499 1.00 0.00 C ATOM 40 SG CYS A 3 1.273 -1.425 0.492 1.00 0.00 S ATOM 0 H CYS A 3 2.648 1.266 1.315 1.00 0.00 H new ATOM 0 HA CYS A 3 3.926 0.595 -1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.580 -1.395 -1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.590 -1.597 -0.100 1.00 0.00 H new ATOM 45 N GLY A 4 1.405 0.984 -2.238 1.00 0.00 N ATOM 46 CA GLY A 4 0.060 1.375 -2.661 1.00 0.00 C ATOM 47 C GLY A 4 -0.034 2.744 -3.333 1.00 0.00 C ATOM 48 O GLY A 4 0.958 3.444 -3.530 1.00 0.00 O ATOM 0 H GLY A 4 1.906 0.432 -2.934 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.321 0.622 -3.351 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.595 1.369 -1.789 1.00 0.00 H new ATOM 52 N ARG A 5 -1.263 3.135 -3.696 1.00 0.00 N ATOM 53 CA ARG A 5 -1.587 4.369 -4.431 1.00 0.00 C ATOM 54 C ARG A 5 -0.926 5.604 -3.810 1.00 0.00 C ATOM 55 O ARG A 5 -0.307 6.414 -4.505 1.00 0.00 O ATOM 56 CB ARG A 5 -3.121 4.505 -4.471 1.00 0.00 C ATOM 57 CG ARG A 5 -3.680 5.360 -5.616 1.00 0.00 C ATOM 58 CD ARG A 5 -3.143 6.791 -5.673 1.00 0.00 C ATOM 59 NE ARG A 5 -3.245 7.485 -4.377 1.00 0.00 N ATOM 60 CZ ARG A 5 -2.561 8.560 -4.023 1.00 0.00 C ATOM 61 NH1 ARG A 5 -1.433 8.877 -4.609 1.00 0.00 N ATOM 62 NH2 ARG A 5 -2.979 9.277 -3.010 1.00 0.00 N ATOM 0 H ARG A 5 -2.091 2.581 -3.478 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.190 4.304 -5.444 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.555 3.507 -4.541 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.455 4.932 -3.526 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.457 4.866 -6.561 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.766 5.398 -5.525 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.100 6.772 -5.990 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.695 7.353 -6.427 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.900 7.103 -3.694 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.064 8.289 -5.356 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.924 9.712 -4.318 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.822 9.004 -2.505 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.461 10.109 -2.726 1.00 0.00 H new ATOM 76 N GLN A 6 -1.026 5.740 -2.487 1.00 0.00 N ATOM 77 CA GLN A 6 -0.424 6.846 -1.739 1.00 0.00 C ATOM 78 C GLN A 6 1.110 6.825 -1.782 1.00 0.00 C ATOM 79 O GLN A 6 1.738 7.851 -1.548 1.00 0.00 O ATOM 80 CB GLN A 6 -0.934 6.824 -0.295 1.00 0.00 C ATOM 81 CG GLN A 6 -2.362 7.371 -0.154 1.00 0.00 C ATOM 82 CD GLN A 6 -3.426 6.606 -0.935 1.00 0.00 C ATOM 83 OE1 GLN A 6 -4.072 7.146 -1.829 1.00 0.00 O ATOM 84 NE2 GLN A 6 -3.610 5.334 -0.637 1.00 0.00 N ATOM 0 H GLN A 6 -1.532 5.079 -1.898 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.728 7.776 -2.219 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.904 5.801 0.079 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -0.262 7.412 0.331 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -2.634 7.366 0.901 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.370 8.411 -0.481 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.065 4.901 0.108 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.297 4.784 -1.152 1.00 0.00 H new ATOM 93 N ALA A 7 1.715 5.698 -2.167 1.00 0.00 N ATOM 94 CA ALA A 7 3.126 5.591 -2.510 1.00 0.00 C ATOM 95 C ALA A 7 3.294 5.385 -4.026 1.00 0.00 C ATOM 96 O ALA A 7 4.140 4.611 -4.472 1.00 0.00 O ATOM 97 CB ALA A 7 3.728 4.449 -1.691 1.00 0.00 C ATOM 0 H ALA A 7 1.217 4.812 -2.249 1.00 0.00 H new ATOM 0 HA ALA A 7 3.657 6.511 -2.266 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.787 4.348 -1.930 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.615 4.664 -0.628 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.212 3.519 -1.929 1.00 0.00 H new ATOM 103 N GLY A 8 2.429 6.007 -4.837 1.00 0.00 N ATOM 104 CA GLY A 8 2.546 5.993 -6.294 1.00 0.00 C ATOM 105 C GLY A 8 2.299 4.625 -6.930 1.00 0.00 C ATOM 106 O GLY A 8 2.559 4.453 -8.116 1.00 0.00 O ATOM 0 H GLY A 8 1.626 6.535 -4.496 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.837 6.708 -6.711 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.543 6.335 -6.570 1.00 0.00 H new ATOM 110 N GLY A 9 1.828 3.643 -6.158 1.00 0.00 N ATOM 111 CA GLY A 9 1.705 2.263 -6.613 1.00 0.00 C ATOM 112 C GLY A 9 2.863 1.371 -6.162 1.00 0.00 C ATOM 113 O GLY A 9 2.910 0.214 -6.570 1.00 0.00 O ATOM 0 H GLY A 9 1.521 3.787 -5.196 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.769 1.847 -6.240 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.649 2.250 -7.701 1.00 0.00 H new ATOM 117 N LYS A 10 3.795 1.865 -5.327 1.00 0.00 N ATOM 118 CA LYS A 10 4.898 1.054 -4.801 1.00 0.00 C ATOM 119 C LYS A 10 4.403 -0.298 -4.264 1.00 0.00 C ATOM 120 O LYS A 10 3.433 -0.357 -3.508 1.00 0.00 O ATOM 121 CB LYS A 10 5.623 1.844 -3.701 1.00 0.00 C ATOM 122 CG LYS A 10 6.858 1.087 -3.200 1.00 0.00 C ATOM 123 CD LYS A 10 7.376 1.638 -1.869 1.00 0.00 C ATOM 124 CE LYS A 10 8.366 0.650 -1.241 1.00 0.00 C ATOM 125 NZ LYS A 10 7.690 -0.580 -0.756 1.00 0.00 N ATOM 0 H LYS A 10 3.802 2.832 -5.002 1.00 0.00 H new ATOM 0 HA LYS A 10 5.591 0.838 -5.614 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.922 2.819 -4.086 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.942 2.025 -2.870 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.612 0.032 -3.083 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.648 1.149 -3.949 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.862 2.600 -2.029 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.542 1.812 -1.189 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.125 0.381 -1.975 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.882 1.132 -0.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.389 -1.207 -0.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.960 -0.324 -0.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.248 -1.072 -1.558 1.00 0.00 H new ATOM 139 N LEU A 11 5.104 -1.378 -4.613 1.00 0.00 N ATOM 140 CA LEU A 11 4.775 -2.730 -4.172 1.00 0.00 C ATOM 141 C LEU A 11 5.318 -3.043 -2.767 1.00 0.00 C ATOM 142 O LEU A 11 6.074 -2.265 -2.173 1.00 0.00 O ATOM 143 CB LEU A 11 5.307 -3.739 -5.206 1.00 0.00 C ATOM 144 CG LEU A 11 4.834 -3.469 -6.644 1.00 0.00 C ATOM 145 CD1 LEU A 11 5.388 -4.555 -7.564 1.00 0.00 C ATOM 146 CD2 LEU A 11 3.311 -3.477 -6.753 1.00 0.00 C ATOM 0 H LEU A 11 5.925 -1.336 -5.217 1.00 0.00 H new ATOM 0 HA LEU A 11 3.690 -2.809 -4.101 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.397 -3.725 -5.184 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.995 -4.742 -4.914 1.00 0.00 H new ATOM 0 HG LEU A 11 5.196 -2.482 -6.933 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.057 -4.370 -8.586 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.477 -4.542 -7.528 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.026 -5.529 -7.236 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.019 -3.282 -7.785 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.929 -4.451 -6.445 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.896 -2.704 -6.106 1.00 0.00 H new ATOM 158 N CYS A 12 4.940 -4.209 -2.243 1.00 0.00 N ATOM 159 CA CYS A 12 5.388 -4.729 -0.957 1.00 0.00 C ATOM 160 C CYS A 12 6.589 -5.669 -1.110 1.00 0.00 C ATOM 161 O CYS A 12 6.862 -6.153 -2.209 1.00 0.00 O ATOM 162 CB CYS A 12 4.207 -5.476 -0.331 1.00 0.00 C ATOM 163 SG CYS A 12 2.973 -4.362 0.364 1.00 0.00 S ATOM 0 H CYS A 12 4.292 -4.836 -2.720 1.00 0.00 H new ATOM 0 HA CYS A 12 5.715 -3.905 -0.323 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.738 -6.106 -1.087 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.575 -6.139 0.452 1.00 0.00 H new ATOM 168 N PRO A 13 7.292 -5.977 -0.009 1.00 0.00 N ATOM 169 CA PRO A 13 8.321 -7.005 -0.006 1.00 0.00 C ATOM 170 C PRO A 13 7.705 -8.399 -0.168 1.00 0.00 C ATOM 171 O PRO A 13 6.488 -8.574 -0.085 1.00 0.00 O ATOM 172 CB PRO A 13 9.035 -6.845 1.341 1.00 0.00 C ATOM 173 CG PRO A 13 7.929 -6.314 2.252 1.00 0.00 C ATOM 174 CD PRO A 13 7.136 -5.403 1.319 1.00 0.00 C ATOM 0 HA PRO A 13 9.016 -6.899 -0.839 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.435 -7.793 1.701 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.872 -6.150 1.275 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.313 -7.119 2.653 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.333 -5.768 3.104 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.086 -5.363 1.608 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.515 -4.382 1.352 1.00 0.00 H new ATOM 182 N ASN A 14 8.566 -9.394 -0.395 1.00 0.00 N ATOM 183 CA ASN A 14 8.344 -10.844 -0.345 1.00 0.00 C ATOM 184 C ASN A 14 7.055 -11.408 -0.980 1.00 0.00 C ATOM 185 O ASN A 14 6.780 -12.592 -0.793 1.00 0.00 O ATOM 186 CB ASN A 14 8.550 -11.313 1.106 1.00 0.00 C ATOM 187 CG ASN A 14 9.898 -10.893 1.683 1.00 0.00 C ATOM 188 OD1 ASN A 14 10.620 -10.079 1.119 1.00 0.00 O ATOM 189 ND2 ASN A 14 10.236 -11.399 2.846 1.00 0.00 N ATOM 0 H ASN A 14 9.533 -9.185 -0.643 1.00 0.00 H new ATOM 0 HA ASN A 14 9.087 -11.273 -1.017 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.752 -10.909 1.729 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.466 -12.399 1.146 1.00 0.00 H new ATOM 0 HD21 ASN A 14 11.109 -11.116 3.291 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.626 -12.076 3.305 1.00 0.00 H new ATOM 196 N ASN A 15 6.306 -10.613 -1.756 1.00 0.00 N ATOM 197 CA ASN A 15 5.037 -10.921 -2.428 1.00 0.00 C ATOM 198 C ASN A 15 3.813 -10.643 -1.538 1.00 0.00 C ATOM 199 O ASN A 15 2.738 -11.176 -1.804 1.00 0.00 O ATOM 200 CB ASN A 15 4.985 -12.342 -3.024 1.00 0.00 C ATOM 201 CG ASN A 15 6.171 -12.684 -3.908 1.00 0.00 C ATOM 202 OD1 ASN A 15 6.202 -12.378 -5.089 1.00 0.00 O ATOM 203 ND2 ASN A 15 7.167 -13.342 -3.355 1.00 0.00 N ATOM 0 H ASN A 15 6.598 -9.654 -1.946 1.00 0.00 H new ATOM 0 HA ASN A 15 4.992 -10.231 -3.271 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.931 -13.065 -2.210 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.069 -12.448 -3.605 1.00 0.00 H new ATOM 0 HD21 ASN A 15 7.979 -13.603 -3.915 1.00 0.00 H new ATOM 0 HD22 ASN A 15 7.127 -13.591 -2.367 1.00 0.00 H new ATOM 210 N LEU A 16 3.943 -9.845 -0.470 1.00 0.00 N ATOM 211 CA LEU A 16 2.792 -9.543 0.376 1.00 0.00 C ATOM 212 C LEU A 16 1.759 -8.662 -0.343 1.00 0.00 C ATOM 213 O LEU A 16 2.069 -7.990 -1.326 1.00 0.00 O ATOM 214 CB LEU A 16 3.263 -8.853 1.659 1.00 0.00 C ATOM 215 CG LEU A 16 4.332 -9.612 2.450 1.00 0.00 C ATOM 216 CD1 LEU A 16 4.492 -8.918 3.799 1.00 0.00 C ATOM 217 CD2 LEU A 16 3.944 -11.070 2.671 1.00 0.00 C ATOM 0 H LEU A 16 4.817 -9.407 -0.179 1.00 0.00 H new ATOM 0 HA LEU A 16 2.303 -10.487 0.618 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.654 -7.869 1.401 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.400 -8.694 2.305 1.00 0.00 H new ATOM 0 HG LEU A 16 5.265 -9.606 1.886 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.249 -9.437 4.388 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.800 -7.884 3.642 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.542 -8.937 4.333 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.728 -11.574 3.236 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.008 -11.117 3.228 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.817 -11.563 1.707 1.00 0.00 H new ATOM 229 N CYS A 17 0.539 -8.612 0.195 1.00 0.00 N ATOM 230 CA CYS A 17 -0.521 -7.753 -0.325 1.00 0.00 C ATOM 231 C CYS A 17 -0.446 -6.351 0.298 1.00 0.00 C ATOM 232 O CYS A 17 0.412 -6.097 1.143 1.00 0.00 O ATOM 233 CB CYS A 17 -1.864 -8.460 -0.121 1.00 0.00 C ATOM 234 SG CYS A 17 -2.562 -9.149 -1.643 1.00 0.00 S ATOM 0 H CYS A 17 0.260 -9.167 1.004 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.399 -7.589 -1.396 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.735 -9.263 0.605 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.575 -7.754 0.307 1.00 0.00 H new ATOM 239 N CYS A 18 -1.302 -5.425 -0.144 1.00 0.00 N ATOM 240 CA CYS A 18 -1.155 -3.994 0.126 1.00 0.00 C ATOM 241 C CYS A 18 -2.501 -3.305 0.386 1.00 0.00 C ATOM 242 O CYS A 18 -3.399 -3.344 -0.453 1.00 0.00 O ATOM 243 CB CYS A 18 -0.472 -3.337 -1.076 1.00 0.00 C ATOM 244 SG CYS A 18 -0.228 -1.553 -0.873 1.00 0.00 S ATOM 0 H CYS A 18 -2.124 -5.651 -0.704 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.555 -3.882 1.029 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.495 -3.813 -1.241 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.072 -3.516 -1.969 1.00 0.00 H new ATOM 249 N SER A 19 -2.621 -2.637 1.536 1.00 0.00 N ATOM 250 CA SER A 19 -3.851 -2.002 1.988 1.00 0.00 C ATOM 251 C SER A 19 -4.327 -0.879 1.076 1.00 0.00 C ATOM 252 O SER A 19 -3.579 -0.292 0.295 1.00 0.00 O ATOM 253 CB SER A 19 -3.697 -1.460 3.416 1.00 0.00 C ATOM 254 OG SER A 19 -3.101 -0.179 3.458 1.00 0.00 O ATOM 0 H SER A 19 -1.846 -2.523 2.189 1.00 0.00 H new ATOM 0 HA SER A 19 -4.608 -2.786 1.963 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.678 -1.414 3.889 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.093 -2.155 4.000 1.00 0.00 H new ATOM 0 HG SER A 19 -3.170 0.184 4.366 1.00 0.00 H new ATOM 260 N GLN A 20 -5.590 -0.512 1.274 1.00 0.00 N ATOM 261 CA GLN A 20 -6.270 0.546 0.544 1.00 0.00 C ATOM 262 C GLN A 20 -5.637 1.914 0.847 1.00 0.00 C ATOM 263 O GLN A 20 -5.664 2.818 0.011 1.00 0.00 O ATOM 264 CB GLN A 20 -7.766 0.517 0.911 1.00 0.00 C ATOM 265 CG GLN A 20 -8.472 -0.826 0.617 1.00 0.00 C ATOM 266 CD GLN A 20 -8.192 -1.948 1.626 1.00 0.00 C ATOM 267 OE1 GLN A 20 -7.573 -1.744 2.662 1.00 0.00 O ATOM 268 NE2 GLN A 20 -8.599 -3.169 1.335 1.00 0.00 N ATOM 0 H GLN A 20 -6.185 -0.960 1.971 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.165 0.382 -0.528 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.871 0.744 1.972 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.277 1.309 0.364 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -9.547 -0.652 0.581 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.171 -1.167 -0.374 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -9.115 -3.343 0.472 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.398 -3.939 1.973 1.00 0.00 H new ATOM 277 N TRP A 21 -4.998 2.050 2.016 1.00 0.00 N ATOM 278 CA TRP A 21 -4.205 3.230 2.344 1.00 0.00 C ATOM 279 C TRP A 21 -2.762 3.094 1.857 1.00 0.00 C ATOM 280 O TRP A 21 -2.197 4.067 1.366 1.00 0.00 O ATOM 281 CB TRP A 21 -4.286 3.531 3.848 1.00 0.00 C ATOM 282 CG TRP A 21 -5.015 4.804 4.128 1.00 0.00 C ATOM 283 CD1 TRP A 21 -6.297 4.914 4.547 1.00 0.00 C ATOM 284 CD2 TRP A 21 -4.549 6.165 3.895 1.00 0.00 C ATOM 285 NE1 TRP A 21 -6.659 6.249 4.569 1.00 0.00 N ATOM 286 CE2 TRP A 21 -5.632 7.060 4.132 1.00 0.00 C ATOM 287 CE3 TRP A 21 -3.324 6.734 3.487 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -5.519 8.443 3.936 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -3.182 8.127 3.347 1.00 0.00 C ATOM 290 CH2 TRP A 21 -4.281 8.980 3.549 1.00 0.00 C ATOM 0 H TRP A 21 -5.019 1.346 2.754 1.00 0.00 H new ATOM 0 HA TRP A 21 -4.628 4.083 1.814 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -4.788 2.707 4.356 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -3.279 3.593 4.260 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -6.937 4.089 4.821 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -7.571 6.591 4.871 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -2.482 6.090 3.279 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -6.373 9.087 4.081 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -2.221 8.544 3.082 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -4.173 10.045 3.407 1.00 0.00 H new ATOM 301 N GLY A 22 -2.181 1.894 1.908 1.00 0.00 N ATOM 302 CA GLY A 22 -0.857 1.622 1.364 1.00 0.00 C ATOM 303 C GLY A 22 0.088 0.974 2.358 1.00 0.00 C ATOM 304 O GLY A 22 1.221 1.449 2.515 1.00 0.00 O ATOM 0 H GLY A 22 -2.623 1.079 2.333 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.957 0.972 0.495 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.418 2.557 1.015 1.00 0.00 H new ATOM 308 N TRP A 23 -0.372 -0.089 3.020 1.00 0.00 N ATOM 309 CA TRP A 23 0.407 -0.794 4.028 1.00 0.00 C ATOM 310 C TRP A 23 0.342 -2.308 3.834 1.00 0.00 C ATOM 311 O TRP A 23 -0.691 -2.848 3.458 1.00 0.00 O ATOM 312 CB TRP A 23 -0.129 -0.359 5.382 1.00 0.00 C ATOM 313 CG TRP A 23 0.087 1.098 5.645 1.00 0.00 C ATOM 314 CD1 TRP A 23 -0.793 2.104 5.438 1.00 0.00 C ATOM 315 CD2 TRP A 23 1.302 1.735 6.121 1.00 0.00 C ATOM 316 NE1 TRP A 23 -0.283 3.250 6.013 1.00 0.00 N ATOM 317 CE2 TRP A 23 1.027 3.100 6.388 1.00 0.00 C ATOM 318 CE3 TRP A 23 2.605 1.284 6.371 1.00 0.00 C ATOM 319 CZ2 TRP A 23 1.996 3.983 6.884 1.00 0.00 C ATOM 320 CZ3 TRP A 23 3.597 2.156 6.862 1.00 0.00 C ATOM 321 CH2 TRP A 23 3.305 3.514 7.084 1.00 0.00 C ATOM 0 H TRP A 23 -1.300 -0.483 2.868 1.00 0.00 H new ATOM 0 HA TRP A 23 1.465 -0.543 3.947 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.195 -0.580 5.435 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.356 -0.942 6.165 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.733 2.024 4.913 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.818 4.108 6.144 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.853 0.250 6.184 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.740 5.008 7.109 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.588 1.779 7.069 1.00 0.00 H new ATOM 0 HH2 TRP A 23 4.082 4.192 7.406 1.00 0.00 H new ATOM 332 N CYS A 24 1.454 -3.005 4.038 1.00 0.00 N ATOM 333 CA CYS A 24 1.603 -4.366 3.549 1.00 0.00 C ATOM 334 C CYS A 24 0.917 -5.402 4.442 1.00 0.00 C ATOM 335 O CYS A 24 0.696 -5.182 5.634 1.00 0.00 O ATOM 336 CB CYS A 24 3.092 -4.668 3.364 1.00 0.00 C ATOM 337 SG CYS A 24 3.849 -3.658 2.065 1.00 0.00 S ATOM 0 H CYS A 24 2.266 -2.647 4.540 1.00 0.00 H new ATOM 0 HA CYS A 24 1.095 -4.440 2.587 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.614 -4.495 4.305 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.218 -5.723 3.119 1.00 0.00 H new ATOM 342 N GLY A 25 0.596 -6.551 3.848 1.00 0.00 N ATOM 343 CA GLY A 25 -0.234 -7.563 4.484 1.00 0.00 C ATOM 344 C GLY A 25 -0.010 -8.966 3.925 1.00 0.00 C ATOM 345 O GLY A 25 -0.380 -9.272 2.792 1.00 0.00 O ATOM 0 H GLY A 25 0.907 -6.803 2.910 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.031 -7.569 5.555 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.283 -7.293 4.360 1.00 0.00 H new ATOM 349 N SER A 26 0.523 -9.860 4.758 1.00 0.00 N ATOM 350 CA SER A 26 0.463 -11.318 4.601 1.00 0.00 C ATOM 351 C SER A 26 -0.961 -11.840 4.852 1.00 0.00 C ATOM 352 O SER A 26 -1.141 -12.817 5.576 1.00 0.00 O ATOM 353 CB SER A 26 1.419 -11.978 5.609 1.00 0.00 C ATOM 354 OG SER A 26 2.718 -11.420 5.553 1.00 0.00 O ATOM 0 H SER A 26 1.030 -9.579 5.597 1.00 0.00 H new ATOM 0 HA SER A 26 0.754 -11.566 3.580 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.019 -11.864 6.616 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.475 -13.048 5.408 1.00 0.00 H new ATOM 0 HG SER A 26 3.294 -11.865 6.209 1.00 0.00 H new ATOM 360 N THR A 27 -1.978 -11.113 4.385 1.00 0.00 N ATOM 361 CA THR A 27 -3.298 -11.047 5.024 1.00 0.00 C ATOM 362 C THR A 27 -4.406 -10.854 3.976 1.00 0.00 C ATOM 363 O THR A 27 -4.141 -11.042 2.791 1.00 0.00 O ATOM 364 CB THR A 27 -3.280 -9.930 6.074 1.00 0.00 C ATOM 365 OG1 THR A 27 -2.889 -8.721 5.472 1.00 0.00 O ATOM 366 CG2 THR A 27 -2.294 -10.193 7.210 1.00 0.00 C ATOM 0 H THR A 27 -1.909 -10.545 3.541 1.00 0.00 H new ATOM 0 HA THR A 27 -3.519 -11.988 5.527 1.00 0.00 H new ATOM 0 HB THR A 27 -4.290 -9.885 6.483 1.00 0.00 H new ATOM 0 HG1 THR A 27 -3.547 -8.025 5.679 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.328 -9.367 7.920 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.563 -11.119 7.718 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.286 -10.281 6.804 1.00 0.00 H new ATOM 374 N ASP A 28 -5.657 -10.563 4.364 1.00 0.00 N ATOM 375 CA ASP A 28 -6.805 -10.692 3.450 1.00 0.00 C ATOM 376 C ASP A 28 -7.508 -9.349 3.219 1.00 0.00 C ATOM 377 O ASP A 28 -7.651 -8.885 2.092 1.00 0.00 O ATOM 378 CB ASP A 28 -7.771 -11.738 4.024 1.00 0.00 C ATOM 379 CG ASP A 28 -8.982 -11.980 3.122 1.00 0.00 C ATOM 380 OD1 ASP A 28 -8.884 -11.664 1.913 1.00 0.00 O ATOM 381 OD2 ASP A 28 -10.002 -12.471 3.650 1.00 0.00 O ATOM 0 H ASP A 28 -5.900 -10.238 5.300 1.00 0.00 H new ATOM 0 HA ASP A 28 -6.448 -11.019 2.473 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -7.238 -12.678 4.170 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -8.114 -11.410 5.005 1.00 0.00 H new ATOM 386 N GLU A 29 -7.886 -8.679 4.301 1.00 0.00 N ATOM 387 CA GLU A 29 -8.359 -7.295 4.339 1.00 0.00 C ATOM 388 C GLU A 29 -7.493 -6.301 3.534 1.00 0.00 C ATOM 389 O GLU A 29 -8.026 -5.380 2.915 1.00 0.00 O ATOM 390 CB GLU A 29 -8.505 -6.882 5.818 1.00 0.00 C ATOM 391 CG GLU A 29 -7.201 -6.770 6.634 1.00 0.00 C ATOM 392 CD GLU A 29 -6.193 -7.885 6.331 1.00 0.00 C ATOM 393 OE1 GLU A 29 -6.525 -9.082 6.506 1.00 0.00 O ATOM 394 OE2 GLU A 29 -5.160 -7.563 5.706 1.00 0.00 O ATOM 0 H GLU A 29 -7.871 -9.107 5.227 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.325 -7.253 3.835 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -9.014 -5.919 5.854 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.155 -7.605 6.311 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.736 -5.805 6.431 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.444 -6.789 7.696 1.00 0.00 H new ATOM 401 N TYR A 30 -6.172 -6.497 3.481 1.00 0.00 N ATOM 402 CA TYR A 30 -5.239 -5.716 2.664 1.00 0.00 C ATOM 403 C TYR A 30 -4.963 -6.364 1.296 1.00 0.00 C ATOM 404 O TYR A 30 -4.018 -5.975 0.615 1.00 0.00 O ATOM 405 CB TYR A 30 -3.927 -5.531 3.447 1.00 0.00 C ATOM 406 CG TYR A 30 -3.953 -4.615 4.660 1.00 0.00 C ATOM 407 CD1 TYR A 30 -5.127 -3.950 5.074 1.00 0.00 C ATOM 408 CD2 TYR A 30 -2.743 -4.360 5.335 1.00 0.00 C ATOM 409 CE1 TYR A 30 -5.093 -3.086 6.183 1.00 0.00 C ATOM 410 CE2 TYR A 30 -2.700 -3.439 6.397 1.00 0.00 C ATOM 411 CZ TYR A 30 -3.883 -2.829 6.843 1.00 0.00 C ATOM 412 OH TYR A 30 -3.865 -1.967 7.892 1.00 0.00 O ATOM 0 H TYR A 30 -5.708 -7.226 4.023 1.00 0.00 H new ATOM 0 HA TYR A 30 -5.698 -4.749 2.459 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -3.591 -6.514 3.776 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.174 -5.152 2.756 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -6.052 -4.105 4.539 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.842 -4.875 5.035 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -6.003 -2.618 6.528 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -1.758 -3.201 6.869 1.00 0.00 H new ATOM 0 HH TYR A 30 -2.982 -1.546 7.955 1.00 0.00 H new ATOM 422 N CYS A 31 -5.735 -7.377 0.893 1.00 0.00 N ATOM 423 CA CYS A 31 -5.432 -8.198 -0.278 1.00 0.00 C ATOM 424 C CYS A 31 -6.635 -8.393 -1.211 1.00 0.00 C ATOM 425 O CYS A 31 -6.515 -8.201 -2.417 1.00 0.00 O ATOM 426 CB CYS A 31 -4.900 -9.540 0.227 1.00 0.00 C ATOM 427 SG CYS A 31 -3.919 -10.500 -0.952 1.00 0.00 S ATOM 0 H CYS A 31 -6.592 -7.650 1.374 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.686 -7.684 -0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.290 -9.357 1.112 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.747 -10.148 0.544 1.00 0.00 H new ATOM 432 N SER A 32 -7.799 -8.763 -0.669 1.00 0.00 N ATOM 433 CA SER A 32 -9.016 -9.018 -1.435 1.00 0.00 C ATOM 434 C SER A 32 -9.965 -7.828 -1.359 1.00 0.00 C ATOM 435 O SER A 32 -10.478 -7.373 -2.381 1.00 0.00 O ATOM 436 CB SER A 32 -9.716 -10.253 -0.877 1.00 0.00 C ATOM 437 OG SER A 32 -10.153 -9.965 0.431 1.00 0.00 O ATOM 0 H SER A 32 -7.921 -8.895 0.335 1.00 0.00 H new ATOM 0 HA SER A 32 -8.741 -9.180 -2.477 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.562 -10.527 -1.508 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.035 -11.104 -0.870 1.00 0.00 H new ATOM 0 HG SER A 32 -9.473 -10.255 1.074 1.00 0.00 H new HETATM 443 N NH2 A 33 -9.963 -7.153 -0.206 1.00 0.00 N TER 446 NH2 A 33 HETATM 447 C1 NAG A 34 -7.919 10.993 7.464 1.00 0.00 C HETATM 448 C2 NAG A 34 -7.871 9.539 7.016 1.00 0.00 C HETATM 449 C3 NAG A 34 -6.703 8.854 7.737 1.00 0.00 C HETATM 450 C4 NAG A 34 -5.384 9.568 7.377 1.00 0.00 C HETATM 451 C5 NAG A 34 -5.566 11.005 7.891 1.00 0.00 C HETATM 452 C6 NAG A 34 -4.312 11.875 7.694 1.00 0.00 C HETATM 453 C7 NAG A 34 -9.593 7.868 6.430 1.00 0.00 C HETATM 454 C8 NAG A 34 -10.910 7.263 6.817 1.00 0.00 C HETATM 455 N2 NAG A 34 -9.152 8.833 7.230 1.00 0.00 N HETATM 456 O1 NAG A 34 -8.864 11.662 6.695 1.00 0.00 O HETATM 457 O3 NAG A 34 -6.705 7.508 7.332 1.00 0.00 O HETATM 458 O4 NAG A 34 -4.181 8.951 7.911 1.00 0.00 O HETATM 459 O5 NAG A 34 -6.654 11.596 7.197 1.00 0.00 O HETATM 460 O6 NAG A 34 -3.330 11.628 8.683 1.00 0.00 O HETATM 461 O7 NAG A 34 -9.004 7.474 5.429 1.00 0.00 O HETATM 0 HO6 NAG A 34 -2.714 10.935 8.366 1.00 0.00 H new HETATM 0 HO3 NAG A 34 -6.136 6.984 7.934 1.00 0.00 H new HETATM 0 HO1 NAG A 34 -8.907 12.601 6.973 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -9.725 9.100 8.031 1.00 0.00 H new HETATM 0 H83 NAG A 34 -10.831 6.826 7.812 1.00 0.00 H new HETATM 0 H82 NAG A 34 -11.679 8.036 6.820 1.00 0.00 H new HETATM 0 H81 NAG A 34 -11.179 6.487 6.100 1.00 0.00 H new HETATM 0 H62 NAG A 34 -3.889 11.682 6.708 1.00 0.00 H new HETATM 0 H61 NAG A 34 -4.594 12.928 7.719 1.00 0.00 H new HETATM 0 H5 NAG A 34 -5.754 10.952 8.963 1.00 0.00 H new HETATM 0 H4 NAG A 34 -5.216 9.513 6.301 1.00 0.00 H new HETATM 0 H3 NAG A 34 -6.804 8.907 8.821 1.00 0.00 H new HETATM 0 H2 NAG A 34 -7.709 9.502 5.939 1.00 0.00 H new HETATM 0 H1 NAG A 34 -8.163 11.045 8.525 1.00 0.00 H new HETATM 476 C1 NAG A 35 -3.863 7.667 7.463 1.00 0.00 C HETATM 477 C2 NAG A 35 -2.358 7.460 7.337 1.00 0.00 C HETATM 478 C3 NAG A 35 -2.137 5.971 7.052 1.00 0.00 C HETATM 479 C4 NAG A 35 -2.697 5.095 8.180 1.00 0.00 C HETATM 480 C5 NAG A 35 -4.198 5.400 8.189 1.00 0.00 C HETATM 481 C6 NAG A 35 -4.960 4.604 9.262 1.00 0.00 C HETATM 482 C7 NAG A 35 -1.335 9.511 6.401 1.00 0.00 C HETATM 483 C8 NAG A 35 -0.627 10.119 5.229 1.00 0.00 C HETATM 484 N2 NAG A 35 -1.765 8.270 6.253 1.00 0.00 N HETATM 485 O3 NAG A 35 -0.754 5.769 6.891 1.00 0.00 O HETATM 486 O4 NAG A 35 -2.494 3.691 7.890 1.00 0.00 O HETATM 487 O5 NAG A 35 -4.417 6.779 8.439 1.00 0.00 O HETATM 488 O6 NAG A 35 -4.410 4.818 10.549 1.00 0.00 O HETATM 489 O7 NAG A 35 -1.491 10.154 7.429 1.00 0.00 O HETATM 0 HO6 NAG A 35 -4.915 4.301 11.211 1.00 0.00 H new HETATM 0 HO3 NAG A 35 -0.504 5.943 5.960 1.00 0.00 H new HETATM 0 HN2 NAG A 35 -1.682 7.844 5.330 1.00 0.00 H new HETATM 0 H83 NAG A 35 0.255 9.526 4.989 1.00 0.00 H new HETATM 0 H82 NAG A 35 -1.296 10.137 4.369 1.00 0.00 H new HETATM 0 H81 NAG A 35 -0.324 11.137 5.475 1.00 0.00 H new HETATM 0 H62 NAG A 35 -6.010 4.898 9.259 1.00 0.00 H new HETATM 0 H61 NAG A 35 -4.926 3.541 9.022 1.00 0.00 H new HETATM 0 H5 NAG A 35 -4.572 5.111 7.207 1.00 0.00 H new HETATM 0 H4 NAG A 35 -2.210 5.300 9.134 1.00 0.00 H new HETATM 0 H3 NAG A 35 -2.669 5.682 6.146 1.00 0.00 H new HETATM 0 H2 NAG A 35 -1.871 7.777 8.259 1.00 0.00 H new HETATM 503 C1 NAG A 36 -2.126 2.844 8.940 1.00 0.00 C HETATM 504 C2 NAG A 36 -2.255 1.418 8.407 1.00 0.00 C HETATM 505 C3 NAG A 36 -1.484 0.414 9.272 1.00 0.00 C HETATM 506 C4 NAG A 36 -0.047 0.931 9.425 1.00 0.00 C HETATM 507 C5 NAG A 36 -0.177 2.250 10.184 1.00 0.00 C HETATM 508 C6 NAG A 36 1.201 2.746 10.662 1.00 0.00 C HETATM 509 C7 NAG A 36 -4.229 0.787 7.024 1.00 0.00 C HETATM 510 C8 NAG A 36 -5.705 0.532 7.051 1.00 0.00 C HETATM 511 N2 NAG A 36 -3.671 1.043 8.204 1.00 0.00 N HETATM 512 O3 NAG A 36 -1.481 -0.840 8.620 1.00 0.00 O HETATM 513 O4 NAG A 36 0.841 0.007 10.104 1.00 0.00 O HETATM 514 O5 NAG A 36 -0.778 3.171 9.290 1.00 0.00 O HETATM 515 O6 NAG A 36 2.222 2.563 9.698 1.00 0.00 O HETATM 516 O7 NAG A 36 -3.622 0.768 5.958 1.00 0.00 O HETATM 0 HO6 NAG A 36 2.026 3.106 8.906 1.00 0.00 H new HETATM 0 HO4 NAG A 36 1.772 0.252 9.919 1.00 0.00 H new HETATM 0 HO3 NAG A 36 -0.628 -1.293 8.785 1.00 0.00 H new HETATM 0 HN2 NAG A 36 -4.264 0.976 9.031 1.00 0.00 H new HETATM 0 H83 NAG A 36 -5.914 -0.331 7.683 1.00 0.00 H new HETATM 0 H82 NAG A 36 -6.218 1.407 7.450 1.00 0.00 H new HETATM 0 H81 NAG A 36 -6.059 0.334 6.039 1.00 0.00 H new HETATM 0 H62 NAG A 36 1.132 3.804 10.913 1.00 0.00 H new HETATM 0 H61 NAG A 36 1.474 2.218 11.576 1.00 0.00 H new HETATM 0 H5 NAG A 36 -0.786 2.131 11.080 1.00 0.00 H new HETATM 0 H4 NAG A 36 0.416 1.056 8.446 1.00 0.00 H new HETATM 0 H3 NAG A 36 -1.946 0.303 10.253 1.00 0.00 H new HETATM 0 H2 NAG A 36 -1.786 1.386 7.424 1.00 0.00 H new