USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 247 hydrogens (43 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 TYR OH : rot 30:sc= 1.07 USER MOD Set 1.2: A 36 NAG O3 : rot -80:sc= 1.19 USER MOD Set 2.1: A 14 ASN : amide:sc= 1.21 K(o=2.4,f=0.13) USER MOD Set 2.2: A 15 ASN : amide:sc= 1.16 K(o=2.4,f=-0.61) USER MOD Single : A 1 GLU N :NH3+ -157:sc= 1.07 (180deg=0.737) USER MOD Single : A 2 GLN : amide:sc= 0.7 K(o=0.7,f=-5.6!) USER MOD Single : A 6 GLN : amide:sc= 3.06 K(o=3.1,f=-18!) USER MOD Single : A 10 LYS NZ :NH3+ 167:sc= 1.93 (180deg=1.39) USER MOD Single : A 19 SER OG : rot 176:sc= 3.09 USER MOD Single : A 20 GLN : amide:sc= 1.97! C(o=2!,f=-5.4!) USER MOD Single : A 26 SER OG : rot 66:sc= 0.394 USER MOD Single : A 27 THR OG1 : rot 83:sc= 1.23 USER MOD Single : A 32 SER OG : rot 77:sc= 1.25 USER MOD Single : A 34 NAG O1 : rot 180:sc= 0 USER MOD Single : A 34 NAG O3 : rot -77:sc= 1.47 USER MOD Single : A 34 NAG O6 : rot 25:sc= 0.0982 USER MOD Single : A 35 NAG O3 : rot -75:sc= 1.41 USER MOD Single : A 35 NAG O6 : rot 180:sc= 0 USER MOD Single : A 36 NAG O4 : rot -151:sc= 0.728 USER MOD Single : A 36 NAG O6 : rot 180:sc= 0.722 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 3.258 6.223 3.252 1.00 0.00 N ATOM 2 CA GLU A 1 2.805 4.814 3.240 1.00 0.00 C ATOM 3 C GLU A 1 3.882 3.971 2.558 1.00 0.00 C ATOM 4 O GLU A 1 4.899 4.545 2.184 1.00 0.00 O ATOM 5 CB GLU A 1 1.416 4.659 2.593 1.00 0.00 C ATOM 6 CG GLU A 1 0.442 5.825 2.839 1.00 0.00 C ATOM 7 CD GLU A 1 0.315 6.196 4.314 1.00 0.00 C ATOM 8 OE1 GLU A 1 1.273 6.845 4.786 1.00 0.00 O ATOM 9 OE2 GLU A 1 -0.676 5.797 4.971 1.00 0.00 O ATOM 0 H1 GLU A 1 2.773 6.737 4.015 1.00 0.00 H new ATOM 0 H2 GLU A 1 4.285 6.256 3.410 1.00 0.00 H new ATOM 0 H3 GLU A 1 3.034 6.667 2.339 1.00 0.00 H new ATOM 0 HA GLU A 1 2.675 4.457 4.262 1.00 0.00 H new ATOM 0 HB2 GLU A 1 1.546 4.536 1.518 1.00 0.00 H new ATOM 0 HB3 GLU A 1 0.960 3.742 2.966 1.00 0.00 H new ATOM 0 HG2 GLU A 1 0.779 6.697 2.279 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -0.541 5.558 2.451 1.00 0.00 H new ATOM 18 N GLN A 2 3.708 2.654 2.401 1.00 0.00 N ATOM 19 CA GLN A 2 4.702 1.789 1.749 1.00 0.00 C ATOM 20 C GLN A 2 4.428 1.604 0.257 1.00 0.00 C ATOM 21 O GLN A 2 5.344 1.629 -0.561 1.00 0.00 O ATOM 22 CB GLN A 2 4.692 0.398 2.404 1.00 0.00 C ATOM 23 CG GLN A 2 5.427 0.384 3.748 1.00 0.00 C ATOM 24 CD GLN A 2 5.115 -0.862 4.578 1.00 0.00 C ATOM 25 OE1 GLN A 2 4.015 -1.403 4.553 1.00 0.00 O ATOM 26 NE2 GLN A 2 6.064 -1.315 5.376 1.00 0.00 N ATOM 0 H GLN A 2 2.877 2.157 2.721 1.00 0.00 H new ATOM 0 HA GLN A 2 5.668 2.279 1.869 1.00 0.00 H new ATOM 0 HB2 GLN A 2 3.661 0.076 2.553 1.00 0.00 H new ATOM 0 HB3 GLN A 2 5.157 -0.322 1.730 1.00 0.00 H new ATOM 0 HG2 GLN A 2 6.501 0.438 3.571 1.00 0.00 H new ATOM 0 HG3 GLN A 2 5.153 1.273 4.317 1.00 0.00 H new ATOM 0 HE21 GLN A 2 6.977 -0.860 5.392 1.00 0.00 H new ATOM 0 HE22 GLN A 2 5.884 -2.120 5.977 1.00 0.00 H new ATOM 35 N CYS A 3 3.166 1.368 -0.094 1.00 0.00 N ATOM 36 CA CYS A 3 2.787 0.796 -1.377 1.00 0.00 C ATOM 37 C CYS A 3 1.490 1.414 -1.910 1.00 0.00 C ATOM 38 O CYS A 3 0.809 2.173 -1.220 1.00 0.00 O ATOM 39 CB CYS A 3 2.647 -0.719 -1.173 1.00 0.00 C ATOM 40 SG CYS A 3 1.351 -1.177 0.010 1.00 0.00 S ATOM 0 H CYS A 3 2.372 1.572 0.513 1.00 0.00 H new ATOM 0 HA CYS A 3 3.548 1.010 -2.127 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.433 -1.188 -2.133 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.600 -1.120 -0.828 1.00 0.00 H new ATOM 45 N GLY A 4 1.126 1.065 -3.144 1.00 0.00 N ATOM 46 CA GLY A 4 -0.150 1.462 -3.719 1.00 0.00 C ATOM 47 C GLY A 4 -0.281 2.969 -3.954 1.00 0.00 C ATOM 48 O GLY A 4 0.693 3.727 -3.921 1.00 0.00 O ATOM 0 H GLY A 4 1.706 0.503 -3.766 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.288 0.943 -4.667 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.953 1.136 -3.058 1.00 0.00 H new ATOM 52 N ARG A 5 -1.517 3.390 -4.245 1.00 0.00 N ATOM 53 CA ARG A 5 -1.902 4.748 -4.632 1.00 0.00 C ATOM 54 C ARG A 5 -1.191 5.803 -3.781 1.00 0.00 C ATOM 55 O ARG A 5 -0.430 6.614 -4.302 1.00 0.00 O ATOM 56 CB ARG A 5 -3.432 4.929 -4.558 1.00 0.00 C ATOM 57 CG ARG A 5 -4.330 3.826 -5.148 1.00 0.00 C ATOM 58 CD ARG A 5 -4.454 2.496 -4.375 1.00 0.00 C ATOM 59 NE ARG A 5 -4.106 2.596 -2.945 1.00 0.00 N ATOM 60 CZ ARG A 5 -3.862 1.605 -2.102 1.00 0.00 C ATOM 61 NH1 ARG A 5 -4.077 0.344 -2.385 1.00 0.00 N ATOM 62 NH2 ARG A 5 -3.364 1.873 -0.929 1.00 0.00 N ATOM 0 H ARG A 5 -2.317 2.757 -4.215 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.587 4.892 -5.666 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.701 5.050 -3.509 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.680 5.864 -5.061 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.332 4.239 -5.263 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.962 3.597 -6.148 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.477 2.130 -4.464 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.808 1.754 -4.844 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.046 3.539 -2.561 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.452 0.083 -3.297 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.869 -0.376 -1.694 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.166 2.839 -0.668 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.172 1.117 -0.272 1.00 0.00 H new ATOM 76 N GLN A 6 -1.383 5.748 -2.464 1.00 0.00 N ATOM 77 CA GLN A 6 -0.859 6.727 -1.514 1.00 0.00 C ATOM 78 C GLN A 6 0.668 6.679 -1.349 1.00 0.00 C ATOM 79 O GLN A 6 1.232 7.570 -0.719 1.00 0.00 O ATOM 80 CB GLN A 6 -1.534 6.540 -0.149 1.00 0.00 C ATOM 81 CG GLN A 6 -3.062 6.718 -0.163 1.00 0.00 C ATOM 82 CD GLN A 6 -3.838 5.420 -0.380 1.00 0.00 C ATOM 83 OE1 GLN A 6 -3.440 4.539 -1.137 1.00 0.00 O ATOM 84 NE2 GLN A 6 -4.974 5.253 0.271 1.00 0.00 N ATOM 0 H GLN A 6 -1.920 5.004 -2.018 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.092 7.708 -1.928 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.301 5.543 0.224 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.104 7.252 0.555 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.374 7.162 0.782 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.328 7.424 -0.950 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.312 5.980 0.902 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -5.514 4.397 0.143 1.00 0.00 H new ATOM 93 N ALA A 7 1.361 5.694 -1.931 1.00 0.00 N ATOM 94 CA ALA A 7 2.819 5.724 -2.028 1.00 0.00 C ATOM 95 C ALA A 7 3.284 6.081 -3.447 1.00 0.00 C ATOM 96 O ALA A 7 4.482 6.069 -3.732 1.00 0.00 O ATOM 97 CB ALA A 7 3.366 4.364 -1.593 1.00 0.00 C ATOM 0 H ALA A 7 0.931 4.865 -2.342 1.00 0.00 H new ATOM 0 HA ALA A 7 3.206 6.502 -1.370 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.454 4.371 -1.660 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.067 4.164 -0.564 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.967 3.586 -2.244 1.00 0.00 H new ATOM 103 N GLY A 8 2.365 6.357 -4.377 1.00 0.00 N ATOM 104 CA GLY A 8 2.716 6.504 -5.782 1.00 0.00 C ATOM 105 C GLY A 8 3.100 5.167 -6.410 1.00 0.00 C ATOM 106 O GLY A 8 4.117 5.071 -7.094 1.00 0.00 O ATOM 0 H GLY A 8 1.373 6.482 -4.176 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.873 6.933 -6.325 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.546 7.203 -5.879 1.00 0.00 H new ATOM 110 N GLY A 9 2.325 4.117 -6.133 1.00 0.00 N ATOM 111 CA GLY A 9 2.324 2.897 -6.940 1.00 0.00 C ATOM 112 C GLY A 9 3.378 1.850 -6.577 1.00 0.00 C ATOM 113 O GLY A 9 3.586 0.921 -7.352 1.00 0.00 O ATOM 0 H GLY A 9 1.681 4.089 -5.343 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.340 2.435 -6.862 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.463 3.176 -7.984 1.00 0.00 H new ATOM 117 N LYS A 10 4.059 1.965 -5.430 1.00 0.00 N ATOM 118 CA LYS A 10 5.034 0.936 -5.038 1.00 0.00 C ATOM 119 C LYS A 10 4.349 -0.379 -4.655 1.00 0.00 C ATOM 120 O LYS A 10 3.160 -0.409 -4.336 1.00 0.00 O ATOM 121 CB LYS A 10 5.960 1.439 -3.915 1.00 0.00 C ATOM 122 CG LYS A 10 7.297 1.953 -4.474 1.00 0.00 C ATOM 123 CD LYS A 10 7.156 3.143 -5.429 1.00 0.00 C ATOM 124 CE LYS A 10 6.581 4.333 -4.666 1.00 0.00 C ATOM 125 NZ LYS A 10 6.315 5.488 -5.549 1.00 0.00 N ATOM 0 H LYS A 10 3.959 2.738 -4.772 1.00 0.00 H new ATOM 0 HA LYS A 10 5.656 0.731 -5.909 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.464 2.238 -3.364 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.147 0.631 -3.207 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.940 2.242 -3.642 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.798 1.138 -4.997 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.126 3.402 -5.853 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.504 2.881 -6.262 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.656 4.034 -4.174 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.277 4.630 -3.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.730 6.184 -5.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.216 5.929 -5.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.812 5.166 -6.400 1.00 0.00 H new ATOM 139 N LEU A 11 5.129 -1.458 -4.671 1.00 0.00 N ATOM 140 CA LEU A 11 4.703 -2.815 -4.333 1.00 0.00 C ATOM 141 C LEU A 11 5.169 -3.185 -2.919 1.00 0.00 C ATOM 142 O LEU A 11 5.723 -2.353 -2.204 1.00 0.00 O ATOM 143 CB LEU A 11 5.248 -3.789 -5.393 1.00 0.00 C ATOM 144 CG LEU A 11 4.863 -3.414 -6.833 1.00 0.00 C ATOM 145 CD1 LEU A 11 5.420 -4.465 -7.791 1.00 0.00 C ATOM 146 CD2 LEU A 11 3.348 -3.351 -7.019 1.00 0.00 C ATOM 0 H LEU A 11 6.114 -1.409 -4.930 1.00 0.00 H new ATOM 0 HA LEU A 11 3.615 -2.877 -4.335 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.335 -3.826 -5.315 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.878 -4.791 -5.177 1.00 0.00 H new ATOM 0 HG LEU A 11 5.280 -2.428 -7.041 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.150 -4.204 -8.814 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.506 -4.501 -7.700 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.003 -5.441 -7.543 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.119 -3.083 -8.050 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.913 -4.324 -6.792 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.930 -2.601 -6.348 1.00 0.00 H new ATOM 158 N CYS A 12 4.927 -4.430 -2.512 1.00 0.00 N ATOM 159 CA CYS A 12 5.285 -4.936 -1.195 1.00 0.00 C ATOM 160 C CYS A 12 6.367 -6.021 -1.267 1.00 0.00 C ATOM 161 O CYS A 12 6.580 -6.615 -2.324 1.00 0.00 O ATOM 162 CB CYS A 12 4.003 -5.465 -0.562 1.00 0.00 C ATOM 163 SG CYS A 12 2.973 -4.135 0.078 1.00 0.00 S ATOM 0 H CYS A 12 4.468 -5.125 -3.101 1.00 0.00 H new ATOM 0 HA CYS A 12 5.716 -4.138 -0.590 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.441 -6.035 -1.302 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.254 -6.151 0.247 1.00 0.00 H new ATOM 168 N PRO A 13 7.059 -6.290 -0.148 1.00 0.00 N ATOM 169 CA PRO A 13 8.191 -7.201 -0.120 1.00 0.00 C ATOM 170 C PRO A 13 7.761 -8.660 0.067 1.00 0.00 C ATOM 171 O PRO A 13 6.587 -8.968 0.291 1.00 0.00 O ATOM 172 CB PRO A 13 9.040 -6.713 1.059 1.00 0.00 C ATOM 173 CG PRO A 13 7.984 -6.215 2.045 1.00 0.00 C ATOM 174 CD PRO A 13 6.933 -5.594 1.124 1.00 0.00 C ATOM 0 HA PRO A 13 8.738 -7.194 -1.063 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.644 -7.515 1.483 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.726 -5.919 0.764 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.571 -7.029 2.641 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.394 -5.485 2.743 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.931 -5.713 1.537 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.103 -4.524 1.003 1.00 0.00 H new ATOM 182 N ASN A 14 8.757 -9.552 0.012 1.00 0.00 N ATOM 183 CA ASN A 14 8.686 -10.984 0.314 1.00 0.00 C ATOM 184 C ASN A 14 7.763 -11.746 -0.648 1.00 0.00 C ATOM 185 O ASN A 14 8.225 -12.536 -1.464 1.00 0.00 O ATOM 186 CB ASN A 14 8.304 -11.164 1.797 1.00 0.00 C ATOM 187 CG ASN A 14 8.987 -12.365 2.422 1.00 0.00 C ATOM 188 OD1 ASN A 14 10.013 -12.222 3.071 1.00 0.00 O ATOM 189 ND2 ASN A 14 8.458 -13.559 2.261 1.00 0.00 N ATOM 0 H ASN A 14 9.698 -9.272 -0.264 1.00 0.00 H new ATOM 0 HA ASN A 14 9.668 -11.431 0.156 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.574 -10.265 2.352 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.223 -11.278 1.881 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.904 -14.375 2.679 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.602 -13.668 1.718 1.00 0.00 H new ATOM 196 N ASN A 15 6.464 -11.480 -0.540 1.00 0.00 N ATOM 197 CA ASN A 15 5.368 -12.060 -1.311 1.00 0.00 C ATOM 198 C ASN A 15 4.021 -11.391 -0.958 1.00 0.00 C ATOM 199 O ASN A 15 2.984 -12.057 -1.008 1.00 0.00 O ATOM 200 CB ASN A 15 5.325 -13.577 -1.049 1.00 0.00 C ATOM 201 CG ASN A 15 5.090 -13.894 0.418 1.00 0.00 C ATOM 202 OD1 ASN A 15 6.007 -14.197 1.166 1.00 0.00 O ATOM 203 ND2 ASN A 15 3.857 -13.789 0.867 1.00 0.00 N ATOM 0 H ASN A 15 6.124 -10.801 0.141 1.00 0.00 H new ATOM 0 HA ASN A 15 5.539 -11.883 -2.373 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.533 -14.026 -1.648 1.00 0.00 H new ATOM 0 HB3 ASN A 15 6.264 -14.028 -1.372 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.657 -13.962 1.852 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.102 -13.535 0.230 1.00 0.00 H new ATOM 210 N LEU A 16 4.025 -10.149 -0.456 1.00 0.00 N ATOM 211 CA LEU A 16 2.881 -9.609 0.269 1.00 0.00 C ATOM 212 C LEU A 16 1.986 -8.712 -0.595 1.00 0.00 C ATOM 213 O LEU A 16 2.365 -8.262 -1.674 1.00 0.00 O ATOM 214 CB LEU A 16 3.420 -8.859 1.494 1.00 0.00 C ATOM 215 CG LEU A 16 4.183 -9.761 2.477 1.00 0.00 C ATOM 216 CD1 LEU A 16 4.765 -8.901 3.594 1.00 0.00 C ATOM 217 CD2 LEU A 16 3.259 -10.785 3.128 1.00 0.00 C ATOM 0 H LEU A 16 4.811 -9.504 -0.542 1.00 0.00 H new ATOM 0 HA LEU A 16 2.235 -10.432 0.576 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.081 -8.059 1.159 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.588 -8.387 2.017 1.00 0.00 H new ATOM 0 HG LEU A 16 4.961 -10.279 1.916 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.308 -9.534 4.296 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.446 -8.164 3.168 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.957 -8.389 4.117 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.832 -11.406 3.817 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.471 -10.268 3.675 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.813 -11.414 2.358 1.00 0.00 H new ATOM 229 N CYS A 17 0.789 -8.437 -0.079 1.00 0.00 N ATOM 230 CA CYS A 17 -0.228 -7.593 -0.698 1.00 0.00 C ATOM 231 C CYS A 17 -0.224 -6.197 -0.056 1.00 0.00 C ATOM 232 O CYS A 17 0.495 -5.965 0.915 1.00 0.00 O ATOM 233 CB CYS A 17 -1.590 -8.283 -0.548 1.00 0.00 C ATOM 234 SG CYS A 17 -2.737 -8.059 -1.928 1.00 0.00 S ATOM 0 H CYS A 17 0.490 -8.813 0.821 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.015 -7.458 -1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.422 -9.351 -0.408 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.066 -7.913 0.360 1.00 0.00 H new ATOM 239 N CYS A 18 -1.030 -5.270 -0.583 1.00 0.00 N ATOM 240 CA CYS A 18 -0.994 -3.852 -0.228 1.00 0.00 C ATOM 241 C CYS A 18 -2.378 -3.330 0.170 1.00 0.00 C ATOM 242 O CYS A 18 -3.329 -3.464 -0.597 1.00 0.00 O ATOM 243 CB CYS A 18 -0.488 -3.060 -1.436 1.00 0.00 C ATOM 244 SG CYS A 18 -0.340 -1.285 -1.113 1.00 0.00 S ATOM 0 H CYS A 18 -1.739 -5.491 -1.282 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.331 -3.728 0.628 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.484 -3.450 -1.737 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.167 -3.215 -2.274 1.00 0.00 H new ATOM 249 N SER A 19 -2.472 -2.692 1.339 1.00 0.00 N ATOM 250 CA SER A 19 -3.717 -2.197 1.919 1.00 0.00 C ATOM 251 C SER A 19 -4.382 -1.107 1.087 1.00 0.00 C ATOM 252 O SER A 19 -3.795 -0.524 0.170 1.00 0.00 O ATOM 253 CB SER A 19 -3.477 -1.682 3.344 1.00 0.00 C ATOM 254 OG SER A 19 -2.949 -0.370 3.371 1.00 0.00 O ATOM 0 H SER A 19 -1.658 -2.501 1.923 1.00 0.00 H new ATOM 0 HA SER A 19 -4.400 -3.046 1.936 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.417 -1.702 3.896 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.791 -2.355 3.858 1.00 0.00 H new ATOM 0 HG SER A 19 -2.871 -0.068 4.300 1.00 0.00 H new ATOM 260 N GLN A 20 -5.606 -0.754 1.477 1.00 0.00 N ATOM 261 CA GLN A 20 -6.367 0.343 0.889 1.00 0.00 C ATOM 262 C GLN A 20 -5.755 1.697 1.267 1.00 0.00 C ATOM 263 O GLN A 20 -5.918 2.676 0.540 1.00 0.00 O ATOM 264 CB GLN A 20 -7.835 0.283 1.347 1.00 0.00 C ATOM 265 CG GLN A 20 -8.520 -1.075 1.110 1.00 0.00 C ATOM 266 CD GLN A 20 -8.140 -2.144 2.133 1.00 0.00 C ATOM 267 OE1 GLN A 20 -7.462 -1.878 3.119 1.00 0.00 O ATOM 268 NE2 GLN A 20 -8.510 -3.383 1.900 1.00 0.00 N ATOM 0 H GLN A 20 -6.105 -1.234 2.226 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.329 0.237 -0.195 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.881 0.519 2.410 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.398 1.056 0.824 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -9.601 -0.935 1.130 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.263 -1.432 0.113 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -9.074 -3.601 1.079 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.233 -4.127 2.541 1.00 0.00 H new ATOM 277 N TRP A 21 -4.988 1.746 2.365 1.00 0.00 N ATOM 278 CA TRP A 21 -4.266 2.951 2.761 1.00 0.00 C ATOM 279 C TRP A 21 -2.862 2.999 2.156 1.00 0.00 C ATOM 280 O TRP A 21 -2.401 4.074 1.809 1.00 0.00 O ATOM 281 CB TRP A 21 -4.256 3.112 4.289 1.00 0.00 C ATOM 282 CG TRP A 21 -4.978 4.340 4.745 1.00 0.00 C ATOM 283 CD1 TRP A 21 -6.109 4.377 5.483 1.00 0.00 C ATOM 284 CD2 TRP A 21 -4.645 5.729 4.449 1.00 0.00 C ATOM 285 NE1 TRP A 21 -6.502 5.694 5.646 1.00 0.00 N ATOM 286 CE2 TRP A 21 -5.682 6.561 4.955 1.00 0.00 C ATOM 287 CE3 TRP A 21 -3.557 6.373 3.825 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -5.671 7.954 4.798 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -3.539 7.770 3.650 1.00 0.00 C ATOM 290 CH2 TRP A 21 -4.602 8.560 4.121 1.00 0.00 C ATOM 0 H TRP A 21 -4.855 0.955 2.995 1.00 0.00 H new ATOM 0 HA TRP A 21 -4.801 3.809 2.353 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -4.715 2.235 4.746 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -3.225 3.151 4.639 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -6.624 3.516 5.882 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -7.301 5.987 6.209 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -2.722 5.784 3.475 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -6.477 8.554 5.194 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -2.703 8.238 3.151 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -4.596 9.628 3.962 1.00 0.00 H new ATOM 301 N GLY A 22 -2.212 1.854 1.933 1.00 0.00 N ATOM 302 CA GLY A 22 -0.892 1.809 1.300 1.00 0.00 C ATOM 303 C GLY A 22 0.156 1.039 2.087 1.00 0.00 C ATOM 304 O GLY A 22 1.329 1.407 2.041 1.00 0.00 O ATOM 0 H GLY A 22 -2.583 0.938 2.184 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.991 1.358 0.313 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.539 2.829 1.150 1.00 0.00 H new ATOM 308 N TRP A 23 -0.230 0.002 2.833 1.00 0.00 N ATOM 309 CA TRP A 23 0.710 -0.682 3.718 1.00 0.00 C ATOM 310 C TRP A 23 0.658 -2.191 3.519 1.00 0.00 C ATOM 311 O TRP A 23 -0.359 -2.722 3.084 1.00 0.00 O ATOM 312 CB TRP A 23 0.378 -0.271 5.143 1.00 0.00 C ATOM 313 CG TRP A 23 0.451 1.206 5.374 1.00 0.00 C ATOM 314 CD1 TRP A 23 -0.557 2.093 5.220 1.00 0.00 C ATOM 315 CD2 TRP A 23 1.609 1.996 5.760 1.00 0.00 C ATOM 316 NE1 TRP A 23 -0.143 3.325 5.680 1.00 0.00 N ATOM 317 CE2 TRP A 23 1.184 3.320 6.042 1.00 0.00 C ATOM 318 CE3 TRP A 23 2.976 1.718 5.917 1.00 0.00 C ATOM 319 CZ2 TRP A 23 2.061 4.308 6.509 1.00 0.00 C ATOM 320 CZ3 TRP A 23 3.874 2.694 6.390 1.00 0.00 C ATOM 321 CH2 TRP A 23 3.416 3.987 6.698 1.00 0.00 C ATOM 0 H TRP A 23 -1.177 -0.378 2.842 1.00 0.00 H new ATOM 0 HA TRP A 23 1.736 -0.393 3.488 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.625 -0.619 5.388 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.065 -0.771 5.826 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.529 1.873 4.804 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.749 4.143 5.744 1.00 0.00 H new ATOM 0 HE3 TRP A 23 3.347 0.734 5.670 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.700 5.304 6.721 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.918 2.448 6.517 1.00 0.00 H new ATOM 0 HH2 TRP A 23 4.102 4.730 7.078 1.00 0.00 H new ATOM 332 N CYS A 24 1.752 -2.897 3.790 1.00 0.00 N ATOM 333 CA CYS A 24 1.881 -4.262 3.293 1.00 0.00 C ATOM 334 C CYS A 24 1.222 -5.306 4.208 1.00 0.00 C ATOM 335 O CYS A 24 1.097 -5.108 5.413 1.00 0.00 O ATOM 336 CB CYS A 24 3.364 -4.527 3.040 1.00 0.00 C ATOM 337 SG CYS A 24 4.021 -3.494 1.703 1.00 0.00 S ATOM 0 H CYS A 24 2.543 -2.557 4.337 1.00 0.00 H new ATOM 0 HA CYS A 24 1.331 -4.363 2.358 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.927 -4.338 3.954 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.507 -5.578 2.789 1.00 0.00 H new ATOM 342 N GLY A 25 0.771 -6.428 3.643 1.00 0.00 N ATOM 343 CA GLY A 25 0.045 -7.436 4.415 1.00 0.00 C ATOM 344 C GLY A 25 0.075 -8.824 3.781 1.00 0.00 C ATOM 345 O GLY A 25 0.182 -8.954 2.565 1.00 0.00 O ATOM 0 H GLY A 25 0.896 -6.660 2.658 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.472 -7.493 5.416 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.992 -7.119 4.528 1.00 0.00 H new ATOM 349 N SER A 26 -0.066 -9.872 4.596 1.00 0.00 N ATOM 350 CA SER A 26 -0.101 -11.265 4.133 1.00 0.00 C ATOM 351 C SER A 26 -1.513 -11.844 4.217 1.00 0.00 C ATOM 352 O SER A 26 -1.661 -13.044 4.448 1.00 0.00 O ATOM 353 CB SER A 26 0.864 -12.128 4.962 1.00 0.00 C ATOM 354 OG SER A 26 0.269 -12.537 6.174 1.00 0.00 O ATOM 0 H SER A 26 -0.160 -9.778 5.607 1.00 0.00 H new ATOM 0 HA SER A 26 0.212 -11.275 3.089 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.160 -13.004 4.385 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.772 -11.563 5.172 1.00 0.00 H new ATOM 0 HG SER A 26 -0.477 -13.143 5.984 1.00 0.00 H new ATOM 360 N THR A 27 -2.530 -10.984 4.212 1.00 0.00 N ATOM 361 CA THR A 27 -3.837 -11.294 4.784 1.00 0.00 C ATOM 362 C THR A 27 -4.952 -10.624 3.984 1.00 0.00 C ATOM 363 O THR A 27 -4.723 -9.666 3.243 1.00 0.00 O ATOM 364 CB THR A 27 -3.865 -10.806 6.238 1.00 0.00 C ATOM 365 OG1 THR A 27 -3.569 -9.433 6.272 1.00 0.00 O ATOM 366 CG2 THR A 27 -2.801 -11.483 7.101 1.00 0.00 C ATOM 0 H THR A 27 -2.469 -10.049 3.809 1.00 0.00 H new ATOM 0 HA THR A 27 -4.000 -12.371 4.748 1.00 0.00 H new ATOM 0 HB THR A 27 -4.858 -11.038 6.623 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.381 -8.919 6.081 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.863 -11.103 8.121 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.967 -12.560 7.105 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.813 -11.270 6.694 1.00 0.00 H new ATOM 374 N ASP A 28 -6.167 -11.155 4.094 1.00 0.00 N ATOM 375 CA ASP A 28 -7.247 -10.887 3.151 1.00 0.00 C ATOM 376 C ASP A 28 -7.824 -9.473 3.256 1.00 0.00 C ATOM 377 O ASP A 28 -8.242 -8.899 2.251 1.00 0.00 O ATOM 378 CB ASP A 28 -8.363 -11.921 3.377 1.00 0.00 C ATOM 379 CG ASP A 28 -7.818 -13.350 3.458 1.00 0.00 C ATOM 380 OD1 ASP A 28 -7.022 -13.589 4.399 1.00 0.00 O ATOM 381 OD2 ASP A 28 -8.178 -14.159 2.578 1.00 0.00 O ATOM 0 H ASP A 28 -6.431 -11.789 4.848 1.00 0.00 H new ATOM 0 HA ASP A 28 -6.826 -10.966 2.149 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -8.895 -11.684 4.298 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.087 -11.855 2.565 1.00 0.00 H new ATOM 386 N GLU A 29 -7.820 -8.867 4.444 1.00 0.00 N ATOM 387 CA GLU A 29 -8.362 -7.524 4.640 1.00 0.00 C ATOM 388 C GLU A 29 -7.374 -6.476 4.128 1.00 0.00 C ATOM 389 O GLU A 29 -7.772 -5.505 3.490 1.00 0.00 O ATOM 390 CB GLU A 29 -8.764 -7.297 6.110 1.00 0.00 C ATOM 391 CG GLU A 29 -7.630 -7.044 7.118 1.00 0.00 C ATOM 392 CD GLU A 29 -6.677 -8.232 7.266 1.00 0.00 C ATOM 393 OE1 GLU A 29 -5.983 -8.538 6.265 1.00 0.00 O ATOM 394 OE2 GLU A 29 -6.625 -8.824 8.361 1.00 0.00 O ATOM 0 H GLU A 29 -7.443 -9.291 5.292 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.275 -7.420 4.054 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -9.444 -6.446 6.147 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.326 -8.169 6.445 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.062 -6.168 6.804 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -8.063 -6.811 8.091 1.00 0.00 H new ATOM 401 N TYR A 30 -6.078 -6.728 4.314 1.00 0.00 N ATOM 402 CA TYR A 30 -5.019 -5.986 3.644 1.00 0.00 C ATOM 403 C TYR A 30 -5.089 -6.193 2.133 1.00 0.00 C ATOM 404 O TYR A 30 -5.002 -5.232 1.377 1.00 0.00 O ATOM 405 CB TYR A 30 -3.650 -6.428 4.176 1.00 0.00 C ATOM 406 CG TYR A 30 -3.135 -5.564 5.305 1.00 0.00 C ATOM 407 CD1 TYR A 30 -3.648 -5.702 6.608 1.00 0.00 C ATOM 408 CD2 TYR A 30 -2.176 -4.572 5.034 1.00 0.00 C ATOM 409 CE1 TYR A 30 -3.224 -4.824 7.624 1.00 0.00 C ATOM 410 CE2 TYR A 30 -1.775 -3.680 6.044 1.00 0.00 C ATOM 411 CZ TYR A 30 -2.291 -3.813 7.341 1.00 0.00 C ATOM 412 OH TYR A 30 -1.929 -2.934 8.315 1.00 0.00 O ATOM 0 H TYR A 30 -5.735 -7.458 4.938 1.00 0.00 H new ATOM 0 HA TYR A 30 -5.155 -4.925 3.852 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -3.719 -7.460 4.521 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -2.929 -6.412 3.359 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.365 -6.479 6.828 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.746 -4.495 4.046 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.618 -4.928 8.624 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -1.070 -2.893 5.821 1.00 0.00 H new ATOM 0 HH TYR A 30 -1.990 -3.372 9.190 1.00 0.00 H new ATOM 422 N CYS A 31 -5.233 -7.437 1.672 1.00 0.00 N ATOM 423 CA CYS A 31 -5.149 -7.709 0.243 1.00 0.00 C ATOM 424 C CYS A 31 -6.415 -7.287 -0.521 1.00 0.00 C ATOM 425 O CYS A 31 -6.345 -6.963 -1.704 1.00 0.00 O ATOM 426 CB CYS A 31 -4.803 -9.180 0.022 1.00 0.00 C ATOM 427 SG CYS A 31 -4.102 -9.549 -1.611 1.00 0.00 S ATOM 0 H CYS A 31 -5.405 -8.255 2.257 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.349 -7.095 -0.172 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.093 -9.492 0.788 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.704 -9.777 0.160 1.00 0.00 H new ATOM 432 N SER A 32 -7.574 -7.226 0.145 1.00 0.00 N ATOM 433 CA SER A 32 -8.806 -6.707 -0.458 1.00 0.00 C ATOM 434 C SER A 32 -8.591 -5.306 -1.036 1.00 0.00 C ATOM 435 O SER A 32 -9.194 -4.334 -0.572 1.00 0.00 O ATOM 436 CB SER A 32 -9.948 -6.700 0.562 1.00 0.00 C ATOM 437 OG SER A 32 -10.353 -8.023 0.835 1.00 0.00 O ATOM 0 H SER A 32 -7.684 -7.533 1.111 1.00 0.00 H new ATOM 0 HA SER A 32 -9.081 -7.370 -1.278 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.624 -6.212 1.481 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.789 -6.125 0.176 1.00 0.00 H new ATOM 0 HG SER A 32 -9.706 -8.445 1.438 1.00 0.00 H new HETATM 443 N NH2 A 33 -7.695 -5.199 -2.019 1.00 0.00 N TER 446 NH2 A 33 HETATM 447 C1 NAG A 34 -8.438 9.592 9.843 1.00 0.00 C HETATM 448 C2 NAG A 34 -8.574 8.241 9.162 1.00 0.00 C HETATM 449 C3 NAG A 34 -7.175 7.611 9.014 1.00 0.00 C HETATM 450 C4 NAG A 34 -6.106 8.586 8.475 1.00 0.00 C HETATM 451 C5 NAG A 34 -6.249 9.990 9.071 1.00 0.00 C HETATM 452 C6 NAG A 34 -5.451 11.016 8.249 1.00 0.00 C HETATM 453 C7 NAG A 34 -9.550 6.146 10.264 1.00 0.00 C HETATM 454 C8 NAG A 34 -10.731 5.688 11.063 1.00 0.00 C HETATM 455 N2 NAG A 34 -9.572 7.426 9.902 1.00 0.00 N HETATM 456 O1 NAG A 34 -9.698 10.182 9.864 1.00 0.00 O HETATM 457 O3 NAG A 34 -7.326 6.544 8.091 1.00 0.00 O HETATM 458 O4 NAG A 34 -4.745 8.165 8.741 1.00 0.00 O HETATM 459 O5 NAG A 34 -7.596 10.425 9.059 1.00 0.00 O HETATM 460 O6 NAG A 34 -6.055 11.168 6.977 1.00 0.00 O HETATM 461 O7 NAG A 34 -8.657 5.360 9.979 1.00 0.00 O HETATM 0 HO6 NAG A 34 -7.005 10.935 7.036 1.00 0.00 H new HETATM 0 HO3 NAG A 34 -7.743 5.780 8.540 1.00 0.00 H new HETATM 0 HO1 NAG A 34 -9.642 11.058 10.300 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -10.414 7.932 10.178 1.00 0.00 H new HETATM 0 H83 NAG A 34 -10.795 6.269 11.983 1.00 0.00 H new HETATM 0 H82 NAG A 34 -11.641 5.829 10.480 1.00 0.00 H new HETATM 0 H81 NAG A 34 -10.617 4.632 11.308 1.00 0.00 H new HETATM 0 H62 NAG A 34 -5.424 11.974 8.769 1.00 0.00 H new HETATM 0 H61 NAG A 34 -4.418 10.685 8.137 1.00 0.00 H new HETATM 0 H5 NAG A 34 -5.877 9.926 10.093 1.00 0.00 H new HETATM 0 H4 NAG A 34 -6.285 8.592 7.400 1.00 0.00 H new HETATM 0 H3 NAG A 34 -6.825 7.297 9.997 1.00 0.00 H new HETATM 0 H2 NAG A 34 -8.963 8.322 8.147 1.00 0.00 H new HETATM 0 H1 NAG A 34 -8.029 9.469 10.846 1.00 0.00 H new HETATM 476 C1 NAG A 35 -4.351 6.925 8.264 1.00 0.00 C HETATM 477 C2 NAG A 35 -2.861 6.919 7.957 1.00 0.00 C HETATM 478 C3 NAG A 35 -2.448 5.492 7.595 1.00 0.00 C HETATM 479 C4 NAG A 35 -2.864 4.495 8.688 1.00 0.00 C HETATM 480 C5 NAG A 35 -4.370 4.651 8.907 1.00 0.00 C HETATM 481 C6 NAG A 35 -4.887 3.723 10.019 1.00 0.00 C HETATM 482 C7 NAG A 35 -1.841 8.971 7.026 1.00 0.00 C HETATM 483 C8 NAG A 35 -1.457 9.696 5.774 1.00 0.00 C HETATM 484 N2 NAG A 35 -2.516 7.842 6.856 1.00 0.00 N HETATM 485 O3 NAG A 35 -1.048 5.521 7.460 1.00 0.00 O HETATM 486 O4 NAG A 35 -2.582 3.135 8.278 1.00 0.00 O HETATM 487 O5 NAG A 35 -4.659 5.982 9.285 1.00 0.00 O HETATM 488 O6 NAG A 35 -4.215 3.974 11.239 1.00 0.00 O HETATM 489 O7 NAG A 35 -1.526 9.417 8.119 1.00 0.00 O HETATM 0 HO6 NAG A 35 -4.561 3.374 11.932 1.00 0.00 H new HETATM 0 HO3 NAG A 35 -0.810 5.948 6.611 1.00 0.00 H new HETATM 0 HN2 NAG A 35 -2.814 7.597 5.912 1.00 0.00 H new HETATM 0 H83 NAG A 35 -0.825 9.054 5.161 1.00 0.00 H new HETATM 0 H82 NAG A 35 -2.356 9.960 5.216 1.00 0.00 H new HETATM 0 H81 NAG A 35 -0.910 10.603 6.032 1.00 0.00 H new HETATM 0 H62 NAG A 35 -5.959 3.871 10.152 1.00 0.00 H new HETATM 0 H61 NAG A 35 -4.742 2.683 9.727 1.00 0.00 H new HETATM 0 H5 NAG A 35 -4.861 4.390 7.970 1.00 0.00 H new HETATM 0 H4 NAG A 35 -2.306 4.697 9.602 1.00 0.00 H new HETATM 0 H3 NAG A 35 -2.937 5.164 6.678 1.00 0.00 H new HETATM 0 H2 NAG A 35 -2.323 7.264 8.840 1.00 0.00 H new HETATM 503 C1 NAG A 36 -1.781 2.361 9.117 1.00 0.00 C HETATM 504 C2 NAG A 36 -1.528 1.053 8.382 1.00 0.00 C HETATM 505 C3 NAG A 36 -0.397 0.263 9.052 1.00 0.00 C HETATM 506 C4 NAG A 36 0.850 1.151 9.209 1.00 0.00 C HETATM 507 C5 NAG A 36 0.452 2.394 10.007 1.00 0.00 C HETATM 508 C6 NAG A 36 1.642 3.367 10.183 1.00 0.00 C HETATM 509 C7 NAG A 36 -3.375 -0.089 7.141 1.00 0.00 C HETATM 510 C8 NAG A 36 -4.602 -0.932 7.306 1.00 0.00 C HETATM 511 N2 NAG A 36 -2.762 0.242 8.271 1.00 0.00 N HETATM 512 O3 NAG A 36 -0.158 -0.851 8.211 1.00 0.00 O HETATM 513 O4 NAG A 36 1.945 0.482 9.880 1.00 0.00 O HETATM 514 O5 NAG A 36 -0.557 3.067 9.284 1.00 0.00 O HETATM 515 O6 NAG A 36 2.705 2.884 10.999 1.00 0.00 O HETATM 516 O7 NAG A 36 -3.017 0.252 6.017 1.00 0.00 O HETATM 0 HO6 NAG A 36 3.411 3.562 11.052 1.00 0.00 H new HETATM 0 HO4 NAG A 36 2.490 1.143 10.356 1.00 0.00 H new HETATM 0 HO3 NAG A 36 -0.833 -1.541 8.382 1.00 0.00 H new HETATM 0 HN2 NAG A 36 -3.178 -0.092 9.140 1.00 0.00 H new HETATM 0 H83 NAG A 36 -4.338 -1.866 7.801 1.00 0.00 H new HETATM 0 H82 NAG A 36 -5.333 -0.396 7.910 1.00 0.00 H new HETATM 0 H81 NAG A 36 -5.029 -1.148 6.327 1.00 0.00 H new HETATM 0 H62 NAG A 36 2.042 3.608 9.198 1.00 0.00 H new HETATM 0 H61 NAG A 36 1.270 4.297 10.612 1.00 0.00 H new HETATM 0 H5 NAG A 36 0.114 2.080 10.994 1.00 0.00 H new HETATM 0 H4 NAG A 36 1.205 1.407 8.211 1.00 0.00 H new HETATM 0 H3 NAG A 36 -0.659 -0.068 10.057 1.00 0.00 H new HETATM 0 H2 NAG A 36 -1.213 1.297 7.367 1.00 0.00 H new