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= 1.05 USER MOD Set 1.2: A 36 NAG O3 : rot -83:sc= 1.22 USER MOD Set 2.1: A 14 ASN : amide:sc= 1.19 K(o=4.7,f=4) USER MOD Set 2.2: A 15 ASN : amide:sc= 1.76 K(o=4.7,f=4) USER MOD Set 2.3: A 26 SER OG : rot -47:sc= 1.78 USER MOD Single : A 1 GLU N :NH3+ 161:sc= 1.63 (180deg=0.836) USER MOD Single : A 2 GLN : amide:sc= 1.88 K(o=1.9,f=-2.1) USER MOD Single : A 6 GLN : amide:sc= -0.133 K(o=-0.13,f=-11!) USER MOD Single : A 10 LYS NZ :NH3+ 167:sc= 2.09 (180deg=1.92) USER MOD Single : A 19 SER OG : rot 171:sc= 2.66 USER MOD Single : A 20 GLN : amide:sc= 0.879! C(o=0.88!,f=-5!) USER MOD Single : A 27 THR OG1 : rot 82:sc= 1.23 USER MOD Single : A 32 SER OG : rot 74:sc= 1.24 USER MOD Single : A 34 NAG O1 : rot 180:sc= 0 USER MOD Single : A 34 NAG O3 : rot 59:sc= 0.439 USER MOD Single : A 34 NAG O6 : rot -23:sc= 0.237 USER MOD Single : A 35 NAG O3 : rot -58:sc= 2.05 USER MOD Single : A 35 NAG O6 : rot 25:sc= 0.678 USER MOD Single : A 36 NAG O4 : rot -136:sc= 0.151 USER MOD Single : A 36 NAG O6 : rot 180:sc= 0.372 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 3.014 5.007 5.325 1.00 0.00 N ATOM 2 CA GLU A 1 2.598 4.271 4.114 1.00 0.00 C ATOM 3 C GLU A 1 3.849 3.664 3.488 1.00 0.00 C ATOM 4 O GLU A 1 4.934 4.159 3.775 1.00 0.00 O ATOM 5 CB GLU A 1 1.867 5.173 3.096 1.00 0.00 C ATOM 6 CG GLU A 1 1.405 6.547 3.610 1.00 0.00 C ATOM 7 CD GLU A 1 0.307 6.450 4.667 1.00 0.00 C ATOM 8 OE1 GLU A 1 0.636 6.004 5.790 1.00 0.00 O ATOM 9 OE2 GLU A 1 -0.849 6.821 4.364 1.00 0.00 O ATOM 0 H1 GLU A 1 2.271 5.684 5.592 1.00 0.00 H new ATOM 0 H2 GLU A 1 3.167 4.335 6.104 1.00 0.00 H new ATOM 0 H3 GLU A 1 3.898 5.521 5.133 1.00 0.00 H new ATOM 0 HA GLU A 1 1.886 3.496 4.397 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.527 5.331 2.243 1.00 0.00 H new ATOM 0 HB3 GLU A 1 0.994 4.635 2.727 1.00 0.00 H new ATOM 0 HG2 GLU A 1 2.260 7.078 4.029 1.00 0.00 H new ATOM 0 HG3 GLU A 1 1.042 7.140 2.770 1.00 0.00 H new ATOM 18 N GLN A 2 3.721 2.634 2.650 1.00 0.00 N ATOM 19 CA GLN A 2 4.843 2.079 1.882 1.00 0.00 C ATOM 20 C GLN A 2 4.483 1.802 0.420 1.00 0.00 C ATOM 21 O GLN A 2 5.343 1.930 -0.451 1.00 0.00 O ATOM 22 CB GLN A 2 5.352 0.793 2.562 1.00 0.00 C ATOM 23 CG GLN A 2 6.696 0.278 2.004 1.00 0.00 C ATOM 24 CD GLN A 2 6.582 -0.864 0.988 1.00 0.00 C ATOM 25 OE1 GLN A 2 6.762 -2.026 1.315 1.00 0.00 O ATOM 26 NE2 GLN A 2 6.321 -0.572 -0.271 1.00 0.00 N ATOM 0 H GLN A 2 2.835 2.158 2.482 1.00 0.00 H new ATOM 0 HA GLN A 2 5.632 2.831 1.871 1.00 0.00 H new ATOM 0 HB2 GLN A 2 5.461 0.978 3.631 1.00 0.00 H new ATOM 0 HB3 GLN A 2 4.600 0.012 2.449 1.00 0.00 H new ATOM 0 HG2 GLN A 2 7.220 1.111 1.535 1.00 0.00 H new ATOM 0 HG3 GLN A 2 7.313 -0.058 2.837 1.00 0.00 H new ATOM 0 HE21 GLN A 2 6.170 0.398 -0.549 1.00 0.00 H new ATOM 0 HE22 GLN A 2 6.270 -1.316 -0.967 1.00 0.00 H new ATOM 35 N CYS A 3 3.244 1.407 0.136 1.00 0.00 N ATOM 36 CA CYS A 3 2.853 0.856 -1.157 1.00 0.00 C ATOM 37 C CYS A 3 1.597 1.542 -1.709 1.00 0.00 C ATOM 38 O CYS A 3 1.000 2.404 -1.063 1.00 0.00 O ATOM 39 CB CYS A 3 2.653 -0.654 -0.966 1.00 0.00 C ATOM 40 SG CYS A 3 1.289 -1.097 0.139 1.00 0.00 S ATOM 0 H CYS A 3 2.476 1.462 0.805 1.00 0.00 H new ATOM 0 HA CYS A 3 3.630 1.037 -1.900 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.478 -1.111 -1.940 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.575 -1.083 -0.574 1.00 0.00 H new ATOM 45 N GLY A 4 1.183 1.154 -2.917 1.00 0.00 N ATOM 46 CA GLY A 4 -0.089 1.569 -3.492 1.00 0.00 C ATOM 47 C GLY A 4 -0.238 3.086 -3.631 1.00 0.00 C ATOM 48 O GLY A 4 0.702 3.790 -3.999 1.00 0.00 O ATOM 0 H GLY A 4 1.727 0.540 -3.523 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.200 1.111 -4.475 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.900 1.189 -2.870 1.00 0.00 H new ATOM 52 N ARG A 5 -1.463 3.567 -3.396 1.00 0.00 N ATOM 53 CA ARG A 5 -1.935 4.933 -3.640 1.00 0.00 C ATOM 54 C ARG A 5 -0.958 6.015 -3.165 1.00 0.00 C ATOM 55 O ARG A 5 -0.266 6.593 -3.999 1.00 0.00 O ATOM 56 CB ARG A 5 -3.338 5.046 -3.036 1.00 0.00 C ATOM 57 CG ARG A 5 -4.018 6.396 -3.289 1.00 0.00 C ATOM 58 CD ARG A 5 -5.404 6.405 -2.636 1.00 0.00 C ATOM 59 NE ARG A 5 -5.280 6.200 -1.187 1.00 0.00 N ATOM 60 CZ ARG A 5 -5.886 5.302 -0.427 1.00 0.00 C ATOM 61 NH1 ARG A 5 -6.860 4.527 -0.828 1.00 0.00 N ATOM 62 NH2 ARG A 5 -5.460 5.121 0.788 1.00 0.00 N ATOM 0 H ARG A 5 -2.197 2.976 -3.006 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.988 5.121 -4.712 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.964 4.253 -3.446 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.274 4.879 -1.961 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.408 7.203 -2.883 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.109 6.573 -4.361 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.903 7.353 -2.836 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.024 5.621 -3.070 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.643 6.833 -0.703 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.202 4.592 -1.787 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.278 3.857 -0.182 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.673 5.666 1.139 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.913 4.434 1.390 1.00 0.00 H new ATOM 76 N GLN A 6 -0.870 6.308 -1.861 1.00 0.00 N ATOM 77 CA GLN A 6 -0.006 7.414 -1.405 1.00 0.00 C ATOM 78 C GLN A 6 1.479 7.203 -1.737 1.00 0.00 C ATOM 79 O GLN A 6 2.227 8.172 -1.807 1.00 0.00 O ATOM 80 CB GLN A 6 -0.120 7.687 0.103 1.00 0.00 C ATOM 81 CG GLN A 6 -1.541 7.883 0.638 1.00 0.00 C ATOM 82 CD GLN A 6 -2.143 6.535 0.979 1.00 0.00 C ATOM 83 OE1 GLN A 6 -2.977 6.015 0.248 1.00 0.00 O ATOM 84 NE2 GLN A 6 -1.701 5.915 2.050 1.00 0.00 N ATOM 0 H GLN A 6 -1.368 5.814 -1.120 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.379 8.275 -1.959 1.00 0.00 H new ATOM 0 HB2 GLN A 6 0.339 6.856 0.639 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.462 8.578 0.337 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.523 8.520 1.523 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.155 8.389 -0.107 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -1.006 6.362 2.648 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.053 4.986 2.283 1.00 0.00 H new ATOM 93 N ALA A 7 1.920 5.964 -1.981 1.00 0.00 N ATOM 94 CA ALA A 7 3.298 5.707 -2.390 1.00 0.00 C ATOM 95 C ALA A 7 3.502 5.862 -3.904 1.00 0.00 C ATOM 96 O ALA A 7 4.621 5.707 -4.395 1.00 0.00 O ATOM 97 CB ALA A 7 3.691 4.304 -1.928 1.00 0.00 C ATOM 0 H ALA A 7 1.341 5.128 -1.902 1.00 0.00 H new ATOM 0 HA ALA A 7 3.941 6.452 -1.921 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.719 4.097 -2.226 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.609 4.242 -0.843 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.026 3.571 -2.385 1.00 0.00 H new ATOM 103 N GLY A 8 2.447 6.142 -4.675 1.00 0.00 N ATOM 104 CA GLY A 8 2.549 6.232 -6.125 1.00 0.00 C ATOM 105 C GLY A 8 2.782 4.865 -6.764 1.00 0.00 C ATOM 106 O GLY A 8 3.764 4.675 -7.480 1.00 0.00 O ATOM 0 H GLY A 8 1.509 6.310 -4.311 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.635 6.670 -6.527 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.367 6.901 -6.391 1.00 0.00 H new ATOM 110 N GLY A 9 1.892 3.915 -6.470 1.00 0.00 N ATOM 111 CA GLY A 9 1.709 2.680 -7.238 1.00 0.00 C ATOM 112 C GLY A 9 2.664 1.538 -6.892 1.00 0.00 C ATOM 113 O GLY A 9 2.713 0.548 -7.616 1.00 0.00 O ATOM 0 H GLY A 9 1.262 3.984 -5.671 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.687 2.331 -7.092 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.819 2.913 -8.297 1.00 0.00 H new ATOM 117 N LYS A 10 3.455 1.660 -5.822 1.00 0.00 N ATOM 118 CA LYS A 10 4.562 0.731 -5.565 1.00 0.00 C ATOM 119 C LYS A 10 4.108 -0.499 -4.775 1.00 0.00 C ATOM 120 O LYS A 10 3.073 -0.475 -4.114 1.00 0.00 O ATOM 121 CB LYS A 10 5.707 1.497 -4.891 1.00 0.00 C ATOM 122 CG LYS A 10 6.261 2.511 -5.903 1.00 0.00 C ATOM 123 CD LYS A 10 7.152 3.574 -5.257 1.00 0.00 C ATOM 124 CE LYS A 10 7.437 4.702 -6.258 1.00 0.00 C ATOM 125 NZ LYS A 10 6.215 5.487 -6.571 1.00 0.00 N ATOM 0 H LYS A 10 3.350 2.392 -5.120 1.00 0.00 H new ATOM 0 HA LYS A 10 4.930 0.333 -6.510 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.349 2.008 -3.997 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.490 0.809 -4.573 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.832 1.981 -6.665 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.430 3.001 -6.410 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.664 3.979 -4.370 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.089 3.124 -4.928 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.200 5.365 -5.850 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.841 4.278 -7.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.482 6.361 -7.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.586 4.923 -7.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.721 5.728 -5.688 1.00 0.00 H new ATOM 139 N LEU A 11 4.881 -1.582 -4.867 1.00 0.00 N ATOM 140 CA LEU A 11 4.528 -2.899 -4.343 1.00 0.00 C ATOM 141 C LEU A 11 5.117 -3.139 -2.942 1.00 0.00 C ATOM 142 O LEU A 11 5.763 -2.267 -2.363 1.00 0.00 O ATOM 143 CB LEU A 11 4.988 -3.972 -5.349 1.00 0.00 C ATOM 144 CG LEU A 11 4.237 -3.940 -6.690 1.00 0.00 C ATOM 145 CD1 LEU A 11 4.749 -2.874 -7.662 1.00 0.00 C ATOM 146 CD2 LEU A 11 4.388 -5.294 -7.381 1.00 0.00 C ATOM 0 H LEU A 11 5.794 -1.565 -5.321 1.00 0.00 H new ATOM 0 HA LEU A 11 3.446 -2.957 -4.225 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.054 -3.843 -5.539 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.861 -4.956 -4.897 1.00 0.00 H new ATOM 0 HG LEU A 11 3.201 -3.703 -6.448 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.170 -2.914 -8.584 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.643 -1.888 -7.210 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.800 -3.060 -7.885 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.857 -5.278 -8.333 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.444 -5.497 -7.558 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.970 -6.075 -6.746 1.00 0.00 H new ATOM 158 N CYS A 12 4.878 -4.330 -2.392 1.00 0.00 N ATOM 159 CA CYS A 12 5.379 -4.770 -1.097 1.00 0.00 C ATOM 160 C CYS A 12 6.394 -5.914 -1.250 1.00 0.00 C ATOM 161 O CYS A 12 6.464 -6.537 -2.310 1.00 0.00 O ATOM 162 CB CYS A 12 4.172 -5.256 -0.302 1.00 0.00 C ATOM 163 SG CYS A 12 3.082 -3.940 0.264 1.00 0.00 S ATOM 0 H CYS A 12 4.309 -5.038 -2.856 1.00 0.00 H new ATOM 0 HA CYS A 12 5.891 -3.950 -0.593 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.598 -5.947 -0.920 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.523 -5.819 0.563 1.00 0.00 H new ATOM 168 N PRO A 13 7.172 -6.217 -0.200 1.00 0.00 N ATOM 169 CA PRO A 13 8.231 -7.219 -0.256 1.00 0.00 C ATOM 170 C PRO A 13 7.756 -8.649 0.053 1.00 0.00 C ATOM 171 O PRO A 13 6.604 -8.894 0.425 1.00 0.00 O ATOM 172 CB PRO A 13 9.254 -6.739 0.781 1.00 0.00 C ATOM 173 CG PRO A 13 8.370 -6.098 1.849 1.00 0.00 C ATOM 174 CD PRO A 13 7.286 -5.422 1.014 1.00 0.00 C ATOM 0 HA PRO A 13 8.636 -7.296 -1.265 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.842 -7.564 1.183 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.958 -6.024 0.355 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.954 -6.840 2.531 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.922 -5.380 2.456 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.339 -5.391 1.553 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.555 -4.391 0.783 1.00 0.00 H new ATOM 182 N ASN A 14 8.705 -9.587 -0.073 1.00 0.00 N ATOM 183 CA ASN A 14 8.649 -11.003 0.304 1.00 0.00 C ATOM 184 C ASN A 14 7.506 -11.788 -0.350 1.00 0.00 C ATOM 185 O ASN A 14 7.737 -12.646 -1.194 1.00 0.00 O ATOM 186 CB ASN A 14 8.641 -11.128 1.838 1.00 0.00 C ATOM 187 CG ASN A 14 9.002 -12.541 2.267 1.00 0.00 C ATOM 188 OD1 ASN A 14 10.159 -12.923 2.235 1.00 0.00 O ATOM 189 ND2 ASN A 14 8.051 -13.359 2.668 1.00 0.00 N ATOM 0 H ASN A 14 9.611 -9.351 -0.478 1.00 0.00 H new ATOM 0 HA ASN A 14 9.549 -11.473 -0.091 1.00 0.00 H new ATOM 0 HB2 ASN A 14 9.349 -10.420 2.269 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.655 -10.867 2.223 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.283 -14.311 2.951 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.082 -13.041 2.695 1.00 0.00 H new ATOM 196 N ASN A 15 6.277 -11.507 0.071 1.00 0.00 N ATOM 197 CA ASN A 15 5.069 -12.183 -0.390 1.00 0.00 C ATOM 198 C ASN A 15 3.797 -11.343 -0.195 1.00 0.00 C ATOM 199 O ASN A 15 2.699 -11.899 -0.257 1.00 0.00 O ATOM 200 CB ASN A 15 4.948 -13.527 0.351 1.00 0.00 C ATOM 201 CG ASN A 15 4.499 -13.374 1.800 1.00 0.00 C ATOM 202 OD1 ASN A 15 5.309 -13.343 2.715 1.00 0.00 O ATOM 203 ND2 ASN A 15 3.201 -13.258 2.013 1.00 0.00 N ATOM 0 H ASN A 15 6.088 -10.781 0.763 1.00 0.00 H new ATOM 0 HA ASN A 15 5.160 -12.342 -1.464 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.238 -14.164 -0.177 1.00 0.00 H new ATOM 0 HB3 ASN A 15 5.912 -14.036 0.327 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.849 -13.138 2.963 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.551 -13.288 1.228 1.00 0.00 H new ATOM 210 N LEU A 16 3.911 -10.063 0.176 1.00 0.00 N ATOM 211 CA LEU A 16 2.781 -9.363 0.761 1.00 0.00 C ATOM 212 C LEU A 16 1.955 -8.637 -0.304 1.00 0.00 C ATOM 213 O LEU A 16 2.462 -8.213 -1.342 1.00 0.00 O ATOM 214 CB LEU A 16 3.302 -8.371 1.807 1.00 0.00 C ATOM 215 CG LEU A 16 4.293 -8.943 2.832 1.00 0.00 C ATOM 216 CD1 LEU A 16 4.854 -7.818 3.699 1.00 0.00 C ATOM 217 CD2 LEU A 16 3.620 -9.946 3.755 1.00 0.00 C ATOM 0 H LEU A 16 4.760 -9.506 0.081 1.00 0.00 H new ATOM 0 HA LEU A 16 2.122 -10.091 1.235 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.783 -7.542 1.287 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.449 -7.957 2.345 1.00 0.00 H new ATOM 0 HG LEU A 16 5.087 -9.438 2.273 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.556 -8.232 4.423 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.369 -7.094 3.067 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.038 -7.324 4.226 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.349 -10.331 4.468 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.809 -9.457 4.294 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.218 -10.770 3.166 1.00 0.00 H new ATOM 229 N CYS A 17 0.684 -8.426 0.013 1.00 0.00 N ATOM 230 CA CYS A 17 -0.216 -7.555 -0.723 1.00 0.00 C ATOM 231 C CYS A 17 -0.159 -6.146 -0.120 1.00 0.00 C ATOM 232 O CYS A 17 0.495 -5.929 0.901 1.00 0.00 O ATOM 233 CB CYS A 17 -1.630 -8.146 -0.663 1.00 0.00 C ATOM 234 SG CYS A 17 -2.689 -7.797 -2.087 1.00 0.00 S ATOM 0 H CYS A 17 0.239 -8.872 0.815 1.00 0.00 H new ATOM 0 HA CYS A 17 0.080 -7.481 -1.770 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.547 -9.227 -0.552 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.123 -7.770 0.234 1.00 0.00 H new ATOM 239 N CYS A 18 -0.868 -5.198 -0.729 1.00 0.00 N ATOM 240 CA CYS A 18 -0.909 -3.805 -0.303 1.00 0.00 C ATOM 241 C CYS A 18 -2.328 -3.435 0.136 1.00 0.00 C ATOM 242 O CYS A 18 -3.292 -3.952 -0.421 1.00 0.00 O ATOM 243 CB CYS A 18 -0.468 -2.924 -1.475 1.00 0.00 C ATOM 244 SG CYS A 18 -0.348 -1.168 -1.061 1.00 0.00 S ATOM 0 H CYS A 18 -1.442 -5.384 -1.551 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.239 -3.653 0.543 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.501 -3.271 -1.834 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.174 -3.047 -2.296 1.00 0.00 H new ATOM 249 N SER A 19 -2.457 -2.536 1.112 1.00 0.00 N ATOM 250 CA SER A 19 -3.731 -2.190 1.726 1.00 0.00 C ATOM 251 C SER A 19 -4.445 -1.054 1.009 1.00 0.00 C ATOM 252 O SER A 19 -3.844 -0.242 0.299 1.00 0.00 O ATOM 253 CB SER A 19 -3.525 -1.788 3.193 1.00 0.00 C ATOM 254 OG SER A 19 -3.092 -0.449 3.323 1.00 0.00 O ATOM 0 H SER A 19 -1.666 -2.023 1.501 1.00 0.00 H new ATOM 0 HA SER A 19 -4.355 -3.081 1.654 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.459 -1.921 3.739 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.791 -2.452 3.650 1.00 0.00 H new ATOM 0 HG SER A 19 -3.120 -0.186 4.267 1.00 0.00 H new ATOM 260 N GLN A 20 -5.719 -0.888 1.359 1.00 0.00 N ATOM 261 CA GLN A 20 -6.550 0.252 0.978 1.00 0.00 C ATOM 262 C GLN A 20 -5.991 1.579 1.520 1.00 0.00 C ATOM 263 O GLN A 20 -6.462 2.655 1.134 1.00 0.00 O ATOM 264 CB GLN A 20 -7.993 0.052 1.477 1.00 0.00 C ATOM 265 CG GLN A 20 -8.591 -1.337 1.182 1.00 0.00 C ATOM 266 CD GLN A 20 -8.198 -2.407 2.202 1.00 0.00 C ATOM 267 OE1 GLN A 20 -7.390 -2.178 3.093 1.00 0.00 O ATOM 268 NE2 GLN A 20 -8.726 -3.604 2.074 1.00 0.00 N ATOM 0 H GLN A 20 -6.218 -1.566 1.935 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.544 0.307 -0.111 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.017 0.221 2.553 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.629 0.810 1.021 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -9.678 -1.256 1.154 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.270 -1.658 0.191 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -9.399 -3.788 1.329 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.463 -4.349 2.719 1.00 0.00 H new ATOM 277 N TRP A 21 -4.969 1.510 2.385 1.00 0.00 N ATOM 278 CA TRP A 21 -4.245 2.653 2.912 1.00 0.00 C ATOM 279 C TRP A 21 -2.744 2.620 2.629 1.00 0.00 C ATOM 280 O TRP A 21 -2.016 3.446 3.171 1.00 0.00 O ATOM 281 CB TRP A 21 -4.634 2.902 4.375 1.00 0.00 C ATOM 282 CG TRP A 21 -5.558 4.075 4.454 1.00 0.00 C ATOM 283 CD1 TRP A 21 -6.896 4.044 4.632 1.00 0.00 C ATOM 284 CD2 TRP A 21 -5.221 5.462 4.177 1.00 0.00 C ATOM 285 NE1 TRP A 21 -7.406 5.321 4.451 1.00 0.00 N ATOM 286 CE2 TRP A 21 -6.421 6.219 4.098 1.00 0.00 C ATOM 287 CE3 TRP A 21 -4.011 6.153 3.977 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -6.429 7.576 3.740 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -4.002 7.522 3.654 1.00 0.00 C ATOM 290 CH2 TRP A 21 -5.207 8.220 3.481 1.00 0.00 C ATOM 0 H TRP A 21 -4.619 0.621 2.743 1.00 0.00 H new ATOM 0 HA TRP A 21 -4.560 3.537 2.358 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -5.117 2.017 4.789 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -3.742 3.088 4.973 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -7.476 3.166 4.876 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -8.390 5.566 4.565 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -3.075 5.624 4.073 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -7.360 8.117 3.665 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -3.061 8.040 3.538 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -5.195 9.248 3.150 1.00 0.00 H new ATOM 301 N GLY A 22 -2.266 1.765 1.722 1.00 0.00 N ATOM 302 CA GLY A 22 -0.876 1.844 1.282 1.00 0.00 C ATOM 303 C GLY A 22 0.097 1.078 2.155 1.00 0.00 C ATOM 304 O GLY A 22 1.278 1.427 2.184 1.00 0.00 O ATOM 0 H GLY A 22 -2.812 1.022 1.285 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.807 1.465 0.262 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.575 2.891 1.254 1.00 0.00 H new ATOM 308 N TRP A 23 -0.364 0.054 2.872 1.00 0.00 N ATOM 309 CA TRP A 23 0.512 -0.704 3.758 1.00 0.00 C ATOM 310 C TRP A 23 0.522 -2.187 3.426 1.00 0.00 C ATOM 311 O TRP A 23 -0.357 -2.676 2.729 1.00 0.00 O ATOM 312 CB TRP A 23 0.048 -0.450 5.175 1.00 0.00 C ATOM 313 CG TRP A 23 0.285 0.950 5.629 1.00 0.00 C ATOM 314 CD1 TRP A 23 -0.608 1.961 5.636 1.00 0.00 C ATOM 315 CD2 TRP A 23 1.495 1.478 6.229 1.00 0.00 C ATOM 316 NE1 TRP A 23 -0.108 2.957 6.450 1.00 0.00 N ATOM 317 CE2 TRP A 23 1.188 2.722 6.835 1.00 0.00 C ATOM 318 CE3 TRP A 23 2.809 1.008 6.358 1.00 0.00 C ATOM 319 CZ2 TRP A 23 2.106 3.420 7.631 1.00 0.00 C ATOM 320 CZ3 TRP A 23 3.762 1.713 7.120 1.00 0.00 C ATOM 321 CH2 TRP A 23 3.396 2.889 7.801 1.00 0.00 C ATOM 0 H TRP A 23 -1.332 -0.267 2.856 1.00 0.00 H new ATOM 0 HA TRP A 23 1.543 -0.374 3.631 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.016 -0.673 5.247 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.564 -1.135 5.848 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.546 1.986 5.101 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.643 3.778 6.734 1.00 0.00 H new ATOM 0 HE3 TRP A 23 3.096 0.091 5.865 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.827 4.349 8.105 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.777 1.349 7.182 1.00 0.00 H new ATOM 0 HH2 TRP A 23 4.104 3.381 8.452 1.00 0.00 H new ATOM 332 N CYS A 24 1.521 -2.920 3.908 1.00 0.00 N ATOM 333 CA CYS A 24 1.772 -4.258 3.395 1.00 0.00 C ATOM 334 C CYS A 24 1.148 -5.321 4.294 1.00 0.00 C ATOM 335 O CYS A 24 1.229 -5.220 5.517 1.00 0.00 O ATOM 336 CB CYS A 24 3.277 -4.445 3.225 1.00 0.00 C ATOM 337 SG CYS A 24 3.970 -3.320 1.988 1.00 0.00 S ATOM 0 H CYS A 24 2.160 -2.614 4.642 1.00 0.00 H new ATOM 0 HA CYS A 24 1.297 -4.376 2.421 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.772 -4.280 4.182 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.483 -5.475 2.933 1.00 0.00 H new ATOM 342 N GLY A 25 0.532 -6.335 3.688 1.00 0.00 N ATOM 343 CA GLY A 25 -0.212 -7.360 4.409 1.00 0.00 C ATOM 344 C GLY A 25 -0.063 -8.726 3.756 1.00 0.00 C ATOM 345 O GLY A 25 -0.271 -8.859 2.557 1.00 0.00 O ATOM 0 H GLY A 25 0.537 -6.467 2.677 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.140 -7.409 5.439 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.267 -7.087 4.445 1.00 0.00 H new ATOM 349 N SER A 26 0.228 -9.775 4.528 1.00 0.00 N ATOM 350 CA SER A 26 0.292 -11.141 3.987 1.00 0.00 C ATOM 351 C SER A 26 -1.093 -11.790 3.892 1.00 0.00 C ATOM 352 O SER A 26 -1.183 -13.017 3.925 1.00 0.00 O ATOM 353 CB SER A 26 1.201 -12.026 4.846 1.00 0.00 C ATOM 354 OG SER A 26 1.443 -13.224 4.137 1.00 0.00 O ATOM 0 H SER A 26 0.423 -9.709 5.527 1.00 0.00 H new ATOM 0 HA SER A 26 0.703 -11.057 2.981 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.139 -11.514 5.060 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.729 -12.240 5.805 1.00 0.00 H new ATOM 0 HG SER A 26 0.596 -13.577 3.792 1.00 0.00 H new ATOM 360 N THR A 27 -2.153 -10.980 3.892 1.00 0.00 N ATOM 361 CA THR A 27 -3.483 -11.350 4.360 1.00 0.00 C ATOM 362 C THR A 27 -4.560 -10.668 3.513 1.00 0.00 C ATOM 363 O THR A 27 -4.309 -9.682 2.817 1.00 0.00 O ATOM 364 CB THR A 27 -3.621 -10.904 5.820 1.00 0.00 C ATOM 365 OG1 THR A 27 -3.312 -9.535 5.905 1.00 0.00 O ATOM 366 CG2 THR A 27 -2.649 -11.619 6.756 1.00 0.00 C ATOM 0 H THR A 27 -2.104 -10.019 3.555 1.00 0.00 H new ATOM 0 HA THR A 27 -3.612 -12.429 4.275 1.00 0.00 H new ATOM 0 HB THR A 27 -4.643 -11.136 6.121 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.099 -9.006 5.657 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.795 -11.261 7.775 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.832 -12.693 6.719 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.625 -11.414 6.443 1.00 0.00 H new ATOM 374 N ASP A 28 -5.775 -11.208 3.543 1.00 0.00 N ATOM 375 CA ASP A 28 -6.825 -10.886 2.583 1.00 0.00 C ATOM 376 C ASP A 28 -7.623 -9.628 2.934 1.00 0.00 C ATOM 377 O ASP A 28 -8.188 -9.003 2.037 1.00 0.00 O ATOM 378 CB ASP A 28 -7.750 -12.103 2.439 1.00 0.00 C ATOM 379 CG ASP A 28 -8.239 -12.626 3.792 1.00 0.00 C ATOM 380 OD1 ASP A 28 -7.349 -12.987 4.601 1.00 0.00 O ATOM 381 OD2 ASP A 28 -9.470 -12.649 3.997 1.00 0.00 O ATOM 0 H ASP A 28 -6.061 -11.891 4.245 1.00 0.00 H new ATOM 0 HA ASP A 28 -6.342 -10.657 1.633 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -8.609 -11.833 1.825 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -7.221 -12.899 1.914 1.00 0.00 H new ATOM 386 N GLU A 29 -7.625 -9.181 4.189 1.00 0.00 N ATOM 387 CA GLU A 29 -8.311 -7.947 4.566 1.00 0.00 C ATOM 388 C GLU A 29 -7.483 -6.732 4.148 1.00 0.00 C ATOM 389 O GLU A 29 -8.031 -5.740 3.671 1.00 0.00 O ATOM 390 CB GLU A 29 -8.673 -7.952 6.064 1.00 0.00 C ATOM 391 CG GLU A 29 -7.546 -7.638 7.061 1.00 0.00 C ATOM 392 CD GLU A 29 -6.408 -8.663 7.044 1.00 0.00 C ATOM 393 OE1 GLU A 29 -5.768 -8.794 5.972 1.00 0.00 O ATOM 394 OE2 GLU A 29 -6.140 -9.278 8.094 1.00 0.00 O ATOM 0 H GLU A 29 -7.159 -9.656 4.962 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.257 -7.883 4.029 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -9.473 -7.229 6.220 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.078 -8.934 6.310 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.139 -6.652 6.837 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.965 -7.589 8.066 1.00 0.00 H new ATOM 401 N TYR A 30 -6.154 -6.851 4.214 1.00 0.00 N ATOM 402 CA TYR A 30 -5.233 -5.947 3.533 1.00 0.00 C ATOM 403 C TYR A 30 -5.377 -6.112 2.022 1.00 0.00 C ATOM 404 O TYR A 30 -5.625 -5.132 1.326 1.00 0.00 O ATOM 405 CB TYR A 30 -3.783 -6.215 3.967 1.00 0.00 C ATOM 406 CG TYR A 30 -3.355 -5.473 5.220 1.00 0.00 C ATOM 407 CD1 TYR A 30 -4.021 -5.707 6.436 1.00 0.00 C ATOM 408 CD2 TYR A 30 -2.304 -4.533 5.172 1.00 0.00 C ATOM 409 CE1 TYR A 30 -3.708 -4.938 7.571 1.00 0.00 C ATOM 410 CE2 TYR A 30 -1.989 -3.767 6.311 1.00 0.00 C ATOM 411 CZ TYR A 30 -2.711 -3.955 7.500 1.00 0.00 C ATOM 412 OH TYR A 30 -2.505 -3.142 8.571 1.00 0.00 O ATOM 0 H TYR A 30 -5.687 -7.585 4.747 1.00 0.00 H new ATOM 0 HA TYR A 30 -5.481 -4.921 3.807 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -3.658 -7.285 4.133 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.116 -5.939 3.151 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.774 -6.479 6.498 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.740 -4.401 4.260 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -4.236 -5.105 8.498 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -1.194 -3.037 6.270 1.00 0.00 H new ATOM 0 HH TYR A 30 -2.732 -3.622 9.395 1.00 0.00 H new ATOM 422 N CYS A 31 -5.229 -7.336 1.501 1.00 0.00 N ATOM 423 CA CYS A 31 -5.176 -7.530 0.053 1.00 0.00 C ATOM 424 C CYS A 31 -6.476 -7.128 -0.666 1.00 0.00 C ATOM 425 O CYS A 31 -6.444 -6.717 -1.823 1.00 0.00 O ATOM 426 CB CYS A 31 -4.801 -8.978 -0.262 1.00 0.00 C ATOM 427 SG CYS A 31 -4.118 -9.244 -1.919 1.00 0.00 S ATOM 0 H CYS A 31 -5.145 -8.191 2.051 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.407 -6.860 -0.331 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.073 -9.318 0.474 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.687 -9.601 -0.146 1.00 0.00 H new ATOM 432 N SER A 32 -7.630 -7.197 0.009 1.00 0.00 N ATOM 433 CA SER A 32 -8.893 -6.701 -0.543 1.00 0.00 C ATOM 434 C SER A 32 -8.743 -5.231 -0.917 1.00 0.00 C ATOM 435 O SER A 32 -9.728 -4.558 -1.205 1.00 0.00 O ATOM 436 CB SER A 32 -10.039 -6.906 0.451 1.00 0.00 C ATOM 437 OG SER A 32 -10.323 -8.282 0.575 1.00 0.00 O ATOM 0 H SER A 32 -7.713 -7.595 0.945 1.00 0.00 H new ATOM 0 HA SER A 32 -9.137 -7.267 -1.442 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.769 -6.492 1.422 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.926 -6.371 0.112 1.00 0.00 H new ATOM 0 HG SER A 32 -9.617 -8.716 1.099 1.00 0.00 H new HETATM 443 N NH2 A 33 -7.512 -4.720 -0.851 1.00 0.00 N TER 446 NH2 A 33 HETATM 447 C1 NAG A 34 -8.456 9.995 7.204 1.00 0.00 C HETATM 448 C2 NAG A 34 -8.410 8.510 6.873 1.00 0.00 C HETATM 449 C3 NAG A 34 -7.241 7.880 7.641 1.00 0.00 C HETATM 450 C4 NAG A 34 -5.924 8.569 7.243 1.00 0.00 C HETATM 451 C5 NAG A 34 -6.096 10.053 7.579 1.00 0.00 C HETATM 452 C6 NAG A 34 -4.870 10.863 7.131 1.00 0.00 C HETATM 453 C7 NAG A 34 -10.211 6.892 6.362 1.00 0.00 C HETATM 454 C8 NAG A 34 -11.500 6.295 6.839 1.00 0.00 C HETATM 455 N2 NAG A 34 -9.690 7.825 7.152 1.00 0.00 N HETATM 456 O1 NAG A 34 -9.420 10.597 6.405 1.00 0.00 O HETATM 457 O3 NAG A 34 -7.221 6.514 7.312 1.00 0.00 O HETATM 458 O4 NAG A 34 -4.744 8.045 7.907 1.00 0.00 O HETATM 459 O5 NAG A 34 -7.204 10.587 6.865 1.00 0.00 O HETATM 460 O6 NAG A 34 -5.208 12.233 7.217 1.00 0.00 O HETATM 461 O7 NAG A 34 -9.715 6.521 5.304 1.00 0.00 O HETATM 0 HO6 NAG A 34 -6.182 12.333 7.173 1.00 0.00 H new HETATM 0 HO3 NAG A 34 -7.107 6.412 6.344 1.00 0.00 H new HETATM 0 HO1 NAG A 34 -9.462 11.555 6.608 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -10.201 8.082 7.996 1.00 0.00 H new HETATM 0 H83 NAG A 34 -11.346 5.826 7.811 1.00 0.00 H new HETATM 0 H82 NAG A 34 -12.252 7.078 6.929 1.00 0.00 H new HETATM 0 H81 NAG A 34 -11.840 5.546 6.124 1.00 0.00 H new HETATM 0 H62 NAG A 34 -4.011 10.640 7.764 1.00 0.00 H new HETATM 0 H61 NAG A 34 -4.590 10.601 6.111 1.00 0.00 H new HETATM 0 H5 NAG A 34 -6.236 10.124 8.658 1.00 0.00 H new HETATM 0 H4 NAG A 34 -5.748 8.387 6.183 1.00 0.00 H new HETATM 0 H3 NAG A 34 -7.358 8.003 8.718 1.00 0.00 H new HETATM 0 H2 NAG A 34 -8.252 8.390 5.801 1.00 0.00 H new HETATM 0 H1 NAG A 34 -8.676 10.126 8.263 1.00 0.00 H new HETATM 476 C1 NAG A 35 -4.267 6.800 7.496 1.00 0.00 C HETATM 477 C2 NAG A 35 -2.748 6.727 7.608 1.00 0.00 C HETATM 478 C3 NAG A 35 -2.302 5.279 7.387 1.00 0.00 C HETATM 479 C4 NAG A 35 -3.048 4.275 8.290 1.00 0.00 C HETATM 480 C5 NAG A 35 -4.536 4.502 8.009 1.00 0.00 C HETATM 481 C6 NAG A 35 -5.409 3.498 8.784 1.00 0.00 C HETATM 482 C7 NAG A 35 -1.624 8.831 6.962 1.00 0.00 C HETATM 483 C8 NAG A 35 -0.913 9.586 5.882 1.00 0.00 C HETATM 484 N2 NAG A 35 -2.072 7.624 6.644 1.00 0.00 N HETATM 485 O3 NAG A 35 -0.921 5.244 7.668 1.00 0.00 O HETATM 486 O4 NAG A 35 -2.709 2.887 7.993 1.00 0.00 O HETATM 487 O5 NAG A 35 -4.880 5.831 8.350 1.00 0.00 O HETATM 488 O6 NAG A 35 -5.272 2.183 8.267 1.00 0.00 O HETATM 489 O7 NAG A 35 -1.760 9.328 8.069 1.00 0.00 O HETATM 0 HO6 NAG A 35 -4.402 2.094 7.825 1.00 0.00 H new HETATM 0 HO3 NAG A 35 -0.453 5.878 7.086 1.00 0.00 H new HETATM 0 HN2 NAG A 35 -1.944 7.297 5.686 1.00 0.00 H new HETATM 0 H83 NAG A 35 -0.039 9.021 5.557 1.00 0.00 H new HETATM 0 H82 NAG A 35 -1.586 9.732 5.037 1.00 0.00 H new HETATM 0 H81 NAG A 35 -0.596 10.556 6.265 1.00 0.00 H new HETATM 0 H62 NAG A 35 -5.128 3.507 9.837 1.00 0.00 H new HETATM 0 H61 NAG A 35 -6.454 3.805 8.730 1.00 0.00 H new HETATM 0 H5 NAG A 35 -4.721 4.343 6.947 1.00 0.00 H new HETATM 0 H4 NAG A 35 -2.774 4.438 9.332 1.00 0.00 H new HETATM 0 H3 NAG A 35 -2.528 4.981 6.363 1.00 0.00 H new HETATM 0 H2 NAG A 35 -2.463 7.062 8.605 1.00 0.00 H new HETATM 503 C1 NAG A 36 -2.162 2.099 9.017 1.00 0.00 C HETATM 504 C2 NAG A 36 -1.935 0.691 8.463 1.00 0.00 C HETATM 505 C3 NAG A 36 -0.961 -0.120 9.328 1.00 0.00 C HETATM 506 C4 NAG A 36 0.285 0.694 9.682 1.00 0.00 C HETATM 507 C5 NAG A 36 -0.210 1.974 10.361 1.00 0.00 C HETATM 508 C6 NAG A 36 0.949 2.823 10.926 1.00 0.00 C HETATM 509 C7 NAG A 36 -3.749 -0.296 7.056 1.00 0.00 C HETATM 510 C8 NAG A 36 -5.026 -1.076 7.087 1.00 0.00 C HETATM 511 N2 NAG A 36 -3.209 -0.030 8.242 1.00 0.00 N HETATM 512 O3 NAG A 36 -0.548 -1.260 8.596 1.00 0.00 O HETATM 513 O4 NAG A 36 1.114 -0.064 10.582 1.00 0.00 O HETATM 514 O5 NAG A 36 -0.934 2.708 9.396 1.00 0.00 O HETATM 515 O6 NAG A 36 1.438 2.345 12.172 1.00 0.00 O HETATM 516 O7 NAG A 36 -3.283 0.084 5.987 1.00 0.00 O HETATM 0 HO6 NAG A 36 2.170 2.920 12.478 1.00 0.00 H new HETATM 0 HO4 NAG A 36 1.436 0.520 11.300 1.00 0.00 H new HETATM 0 HO3 NAG A 36 -1.217 -1.970 8.691 1.00 0.00 H new HETATM 0 HN2 NAG A 36 -3.715 -0.349 9.068 1.00 0.00 H new HETATM 0 H83 NAG A 36 -4.853 -2.039 7.567 1.00 0.00 H new HETATM 0 H82 NAG A 36 -5.778 -0.521 7.648 1.00 0.00 H new HETATM 0 H81 NAG A 36 -5.379 -1.237 6.068 1.00 0.00 H new HETATM 0 H62 NAG A 36 1.766 2.838 10.204 1.00 0.00 H new HETATM 0 H61 NAG A 36 0.612 3.852 11.046 1.00 0.00 H new HETATM 0 H5 NAG A 36 -0.838 1.712 11.212 1.00 0.00 H new HETATM 0 H4 NAG A 36 0.878 0.929 8.798 1.00 0.00 H new HETATM 0 H3 NAG A 36 -1.473 -0.398 10.250 1.00 0.00 H new HETATM 0 H2 NAG A 36 -1.465 0.811 7.487 1.00 0.00 H new