USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 256 hydrogens (16 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 NoAdj-H: A 3 ASNHD21 : A 3 ASN ND2 : A 300 NAG C1 :(H bumps) USER MOD Set 1.1: A 17 HIS : no HE2:sc= -0.0468 K(o=-0.047,f=-1.4) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 1 CYS N :NH3+ 154:sc= 0.735 (180deg=0) USER MOD Set 2.2: A 300 NAG O6 : rot -25:sc= 0.717 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -150:sc= 0.501 USER MOD Single : A 11 LYS NZ :NH3+ -153:sc= -0.164 (180deg=-0.63) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 172:sc=-0.00134 (180deg=-0.069) USER MOD Single : A 20 GLN : amide:sc= 0.00934 X(o=0.0093,f=-0.061) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0253 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 300 NAG O3 : rot 145:sc=0.000556 USER MOD Single : A 300 NAG O4 : rot 160:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.982 -16.118 6.825 1.00 0.00 N ATOM 2 CA CYS A 1 4.092 -15.282 7.311 1.00 0.00 C ATOM 3 C CYS A 1 4.844 -15.981 8.444 1.00 0.00 C ATOM 4 O CYS A 1 4.227 -16.361 9.439 1.00 0.00 O ATOM 5 CB CYS A 1 3.567 -13.918 7.766 1.00 0.00 C ATOM 6 SG CYS A 1 4.843 -12.704 8.190 1.00 0.00 S ATOM 0 H1 CYS A 1 2.247 -15.511 6.409 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.335 -16.778 6.103 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.579 -16.656 7.619 1.00 0.00 H new ATOM 0 HA CYS A 1 4.793 -15.127 6.491 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.943 -13.504 6.974 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.925 -14.065 8.634 1.00 0.00 H new ATOM 13 N SER A 2 6.163 -16.161 8.289 1.00 0.00 N ATOM 14 CA SER A 2 7.003 -16.870 9.249 1.00 0.00 C ATOM 15 C SER A 2 8.410 -16.273 9.259 1.00 0.00 C ATOM 16 O SER A 2 8.867 -15.781 10.290 1.00 0.00 O ATOM 17 CB SER A 2 7.045 -18.365 8.905 1.00 0.00 C ATOM 18 OG SER A 2 5.764 -18.944 9.034 1.00 0.00 O ATOM 0 H SER A 2 6.678 -15.812 7.481 1.00 0.00 H new ATOM 0 HA SER A 2 6.579 -16.759 10.247 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.409 -18.499 7.886 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.748 -18.875 9.564 1.00 0.00 H new ATOM 0 HG SER A 2 5.811 -19.897 8.809 1.00 0.00 H new ATOM 24 N ASN A 3 9.095 -16.332 8.111 1.00 0.00 N ATOM 25 CA ASN A 3 10.466 -15.864 7.939 1.00 0.00 C ATOM 26 C ASN A 3 10.620 -14.359 8.174 1.00 0.00 C ATOM 27 O ASN A 3 11.702 -13.926 8.568 1.00 0.00 O ATOM 28 CB ASN A 3 10.996 -16.260 6.554 1.00 0.00 C ATOM 29 CG ASN A 3 10.048 -15.885 5.417 1.00 0.00 C ATOM 30 OD1 ASN A 3 10.052 -14.749 4.943 1.00 0.00 O ATOM 31 ND2 ASN A 3 9.258 -16.872 4.975 1.00 0.00 N ATOM 0 H ASN A 3 8.696 -16.718 7.255 1.00 0.00 H new ATOM 0 HA ASN A 3 11.066 -16.355 8.705 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.959 -15.777 6.389 1.00 0.00 H new ATOM 0 HB3 ASN A 3 11.171 -17.336 6.533 1.00 0.00 H new ATOM 0 HD22 ASN A 3 9.301 -17.794 5.410 1.00 0.00 H new ATOM 37 N LEU A 4 9.562 -13.571 7.930 1.00 0.00 N ATOM 38 CA LEU A 4 9.566 -12.119 8.068 1.00 0.00 C ATOM 39 C LEU A 4 10.657 -11.511 7.183 1.00 0.00 C ATOM 40 O LEU A 4 11.571 -10.848 7.671 1.00 0.00 O ATOM 41 CB LEU A 4 9.684 -11.700 9.546 1.00 0.00 C ATOM 42 CG LEU A 4 8.441 -12.081 10.368 1.00 0.00 C ATOM 43 CD1 LEU A 4 8.802 -12.147 11.856 1.00 0.00 C ATOM 44 CD2 LEU A 4 7.319 -11.054 10.171 1.00 0.00 C ATOM 0 H LEU A 4 8.662 -13.941 7.624 1.00 0.00 H new ATOM 0 HA LEU A 4 8.612 -11.723 7.720 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.564 -12.171 9.985 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.837 -10.622 9.604 1.00 0.00 H new ATOM 0 HG LEU A 4 8.093 -13.055 10.025 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.918 -12.417 12.433 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.578 -12.897 12.009 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.167 -11.174 12.185 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.451 -11.345 10.762 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.664 -10.072 10.493 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.043 -11.014 9.117 1.00 0.00 H new ATOM 56 N SER A 5 10.547 -11.754 5.872 1.00 0.00 N ATOM 57 CA SER A 5 11.470 -11.260 4.863 1.00 0.00 C ATOM 58 C SER A 5 10.700 -11.096 3.555 1.00 0.00 C ATOM 59 O SER A 5 10.474 -9.973 3.112 1.00 0.00 O ATOM 60 CB SER A 5 12.661 -12.217 4.728 1.00 0.00 C ATOM 61 OG SER A 5 13.536 -11.764 3.717 1.00 0.00 O ATOM 0 H SER A 5 9.791 -12.315 5.481 1.00 0.00 H new ATOM 0 HA SER A 5 11.880 -10.291 5.147 1.00 0.00 H new ATOM 0 HB2 SER A 5 13.193 -12.284 5.677 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.306 -13.220 4.490 1.00 0.00 H new ATOM 0 HG SER A 5 14.294 -12.381 3.640 1.00 0.00 H new ATOM 67 N THR A 6 10.260 -12.213 2.965 1.00 0.00 N ATOM 68 CA THR A 6 9.349 -12.214 1.828 1.00 0.00 C ATOM 69 C THR A 6 7.985 -11.681 2.270 1.00 0.00 C ATOM 70 O THR A 6 7.363 -10.907 1.545 1.00 0.00 O ATOM 71 CB THR A 6 9.248 -13.635 1.265 1.00 0.00 C ATOM 72 OG1 THR A 6 10.534 -14.070 0.875 1.00 0.00 O ATOM 73 CG2 THR A 6 8.314 -13.723 0.055 1.00 0.00 C ATOM 0 H THR A 6 10.532 -13.147 3.270 1.00 0.00 H new ATOM 0 HA THR A 6 9.723 -11.563 1.038 1.00 0.00 H new ATOM 0 HB THR A 6 8.836 -14.268 2.051 1.00 0.00 H new ATOM 0 HG1 THR A 6 10.454 -14.700 0.128 1.00 0.00 H new ATOM 0 HG21 THR A 6 8.279 -14.752 -0.304 1.00 0.00 H new ATOM 0 HG22 THR A 6 7.312 -13.406 0.345 1.00 0.00 H new ATOM 0 HG23 THR A 6 8.685 -13.074 -0.739 1.00 0.00 H new ATOM 81 N CYS A 7 7.544 -12.075 3.473 1.00 0.00 N ATOM 82 CA CYS A 7 6.356 -11.546 4.126 1.00 0.00 C ATOM 83 C CYS A 7 6.446 -10.024 4.282 1.00 0.00 C ATOM 84 O CYS A 7 5.501 -9.322 3.933 1.00 0.00 O ATOM 85 CB CYS A 7 6.178 -12.234 5.484 1.00 0.00 C ATOM 86 SG CYS A 7 4.920 -11.486 6.555 1.00 0.00 S ATOM 0 H CYS A 7 8.021 -12.788 4.025 1.00 0.00 H new ATOM 0 HA CYS A 7 5.484 -11.754 3.506 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.917 -13.279 5.315 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.134 -12.225 6.008 1.00 0.00 H new ATOM 91 N VAL A 8 7.574 -9.522 4.804 1.00 0.00 N ATOM 92 CA VAL A 8 7.794 -8.099 5.044 1.00 0.00 C ATOM 93 C VAL A 8 7.751 -7.313 3.730 1.00 0.00 C ATOM 94 O VAL A 8 7.015 -6.333 3.632 1.00 0.00 O ATOM 95 CB VAL A 8 9.116 -7.898 5.809 1.00 0.00 C ATOM 96 CG1 VAL A 8 9.525 -6.421 5.880 1.00 0.00 C ATOM 97 CG2 VAL A 8 8.976 -8.431 7.241 1.00 0.00 C ATOM 0 H VAL A 8 8.366 -10.105 5.073 1.00 0.00 H new ATOM 0 HA VAL A 8 6.990 -7.707 5.666 1.00 0.00 H new ATOM 0 HB VAL A 8 9.886 -8.445 5.264 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.462 -6.329 6.428 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.655 -6.031 4.871 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.748 -5.853 6.391 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.914 -8.286 7.777 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.179 -7.893 7.753 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.736 -9.494 7.212 1.00 0.00 H new ATOM 107 N LEU A 9 8.526 -7.747 2.727 1.00 0.00 N ATOM 108 CA LEU A 9 8.569 -7.130 1.406 1.00 0.00 C ATOM 109 C LEU A 9 7.180 -7.108 0.763 1.00 0.00 C ATOM 110 O LEU A 9 6.778 -6.088 0.208 1.00 0.00 O ATOM 111 CB LEU A 9 9.568 -7.878 0.511 1.00 0.00 C ATOM 112 CG LEU A 9 11.035 -7.652 0.917 1.00 0.00 C ATOM 113 CD1 LEU A 9 11.917 -8.710 0.244 1.00 0.00 C ATOM 114 CD2 LEU A 9 11.530 -6.258 0.509 1.00 0.00 C ATOM 0 H LEU A 9 9.148 -8.550 2.818 1.00 0.00 H new ATOM 0 HA LEU A 9 8.899 -6.097 1.518 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.349 -8.945 0.546 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.430 -7.558 -0.522 1.00 0.00 H new ATOM 0 HG LEU A 9 11.097 -7.732 2.002 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.957 -8.552 0.530 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.600 -9.703 0.562 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.822 -8.628 -0.839 1.00 0.00 H new ATOM 0 HD21 LEU A 9 12.570 -6.138 0.813 1.00 0.00 H new ATOM 0 HD22 LEU A 9 11.453 -6.147 -0.573 1.00 0.00 H new ATOM 0 HD23 LEU A 9 10.919 -5.498 0.996 1.00 0.00 H new ATOM 126 N GLY A 10 6.444 -8.223 0.854 1.00 0.00 N ATOM 127 CA GLY A 10 5.088 -8.342 0.343 1.00 0.00 C ATOM 128 C GLY A 10 4.137 -7.356 1.022 1.00 0.00 C ATOM 129 O GLY A 10 3.331 -6.718 0.347 1.00 0.00 O ATOM 0 H GLY A 10 6.787 -9.077 1.293 1.00 0.00 H new ATOM 0 HA2 GLY A 10 5.088 -8.165 -0.733 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.729 -9.359 0.499 1.00 0.00 H new ATOM 133 N LYS A 11 4.232 -7.237 2.352 1.00 0.00 N ATOM 134 CA LYS A 11 3.358 -6.400 3.160 1.00 0.00 C ATOM 135 C LYS A 11 3.538 -4.922 2.816 1.00 0.00 C ATOM 136 O LYS A 11 2.552 -4.245 2.531 1.00 0.00 O ATOM 137 CB LYS A 11 3.610 -6.679 4.649 1.00 0.00 C ATOM 138 CG LYS A 11 2.735 -5.842 5.595 1.00 0.00 C ATOM 139 CD LYS A 11 1.215 -5.975 5.401 1.00 0.00 C ATOM 140 CE LYS A 11 0.665 -7.383 5.669 1.00 0.00 C ATOM 141 NZ LYS A 11 0.754 -8.263 4.490 1.00 0.00 N ATOM 0 H LYS A 11 4.935 -7.733 2.901 1.00 0.00 H new ATOM 0 HA LYS A 11 2.320 -6.647 2.938 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.433 -7.736 4.846 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.659 -6.485 4.873 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.976 -6.119 6.621 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.006 -4.793 5.476 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.713 -5.269 6.063 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.964 -5.688 4.380 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.216 -7.833 6.495 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.376 -7.308 5.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.009 -8.987 4.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.630 -7.699 3.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.685 -8.725 4.471 1.00 0.00 H new ATOM 155 N LEU A 12 4.779 -4.418 2.843 1.00 0.00 N ATOM 156 CA LEU A 12 5.059 -3.016 2.556 1.00 0.00 C ATOM 157 C LEU A 12 4.772 -2.670 1.092 1.00 0.00 C ATOM 158 O LEU A 12 4.295 -1.573 0.813 1.00 0.00 O ATOM 159 CB LEU A 12 6.468 -2.618 3.027 1.00 0.00 C ATOM 160 CG LEU A 12 7.637 -3.278 2.275 1.00 0.00 C ATOM 161 CD1 LEU A 12 8.110 -2.439 1.079 1.00 0.00 C ATOM 162 CD2 LEU A 12 8.823 -3.453 3.231 1.00 0.00 C ATOM 0 H LEU A 12 5.607 -4.971 3.063 1.00 0.00 H new ATOM 0 HA LEU A 12 4.370 -2.404 3.138 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.568 -1.536 2.938 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.559 -2.861 4.086 1.00 0.00 H new ATOM 0 HG LEU A 12 7.278 -4.238 1.903 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.936 -2.948 0.582 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.287 -2.311 0.376 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.443 -1.462 1.429 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.652 -3.920 2.700 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.135 -2.478 3.606 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.526 -4.085 4.068 1.00 0.00 H new ATOM 174 N SER A 13 5.022 -3.604 0.162 1.00 0.00 N ATOM 175 CA SER A 13 4.709 -3.417 -1.249 1.00 0.00 C ATOM 176 C SER A 13 3.201 -3.250 -1.443 1.00 0.00 C ATOM 177 O SER A 13 2.770 -2.319 -2.121 1.00 0.00 O ATOM 178 CB SER A 13 5.249 -4.595 -2.068 1.00 0.00 C ATOM 179 OG SER A 13 4.943 -4.419 -3.435 1.00 0.00 O ATOM 0 H SER A 13 5.447 -4.507 0.374 1.00 0.00 H new ATOM 0 HA SER A 13 5.193 -2.507 -1.604 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.328 -4.674 -1.937 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.815 -5.527 -1.708 1.00 0.00 H new ATOM 0 HG SER A 13 5.294 -5.176 -3.949 1.00 0.00 H new ATOM 185 N GLN A 14 2.408 -4.141 -0.833 1.00 0.00 N ATOM 186 CA GLN A 14 0.954 -4.090 -0.876 1.00 0.00 C ATOM 187 C GLN A 14 0.442 -2.782 -0.271 1.00 0.00 C ATOM 188 O GLN A 14 -0.393 -2.123 -0.880 1.00 0.00 O ATOM 189 CB GLN A 14 0.368 -5.314 -0.160 1.00 0.00 C ATOM 190 CG GLN A 14 -1.163 -5.342 -0.264 1.00 0.00 C ATOM 191 CD GLN A 14 -1.745 -6.585 0.403 1.00 0.00 C ATOM 192 OE1 GLN A 14 -2.343 -6.495 1.474 1.00 0.00 O ATOM 193 NE2 GLN A 14 -1.578 -7.748 -0.232 1.00 0.00 N ATOM 0 H GLN A 14 2.770 -4.925 -0.291 1.00 0.00 H new ATOM 0 HA GLN A 14 0.625 -4.116 -1.915 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.781 -6.224 -0.595 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.663 -5.300 0.889 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.577 -4.449 0.204 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.458 -5.318 -1.313 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.075 -7.777 -1.119 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.953 -8.607 0.170 1.00 0.00 H new ATOM 202 N GLU A 15 0.945 -2.403 0.910 1.00 0.00 N ATOM 203 CA GLU A 15 0.562 -1.181 1.604 1.00 0.00 C ATOM 204 C GLU A 15 0.735 0.039 0.698 1.00 0.00 C ATOM 205 O GLU A 15 -0.218 0.788 0.486 1.00 0.00 O ATOM 206 CB GLU A 15 1.387 -1.054 2.891 1.00 0.00 C ATOM 207 CG GLU A 15 1.069 0.234 3.657 1.00 0.00 C ATOM 208 CD GLU A 15 1.812 0.268 4.989 1.00 0.00 C ATOM 209 OE1 GLU A 15 3.011 0.622 4.962 1.00 0.00 O ATOM 210 OE2 GLU A 15 1.171 -0.066 6.010 1.00 0.00 O ATOM 0 H GLU A 15 1.642 -2.951 1.414 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.494 -1.229 1.870 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.192 -1.914 3.532 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.448 -1.075 2.644 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.350 1.099 3.056 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.005 0.303 3.832 1.00 0.00 H new ATOM 217 N LEU A 16 1.947 0.221 0.157 1.00 0.00 N ATOM 218 CA LEU A 16 2.287 1.329 -0.724 1.00 0.00 C ATOM 219 C LEU A 16 1.402 1.340 -1.973 1.00 0.00 C ATOM 220 O LEU A 16 0.934 2.404 -2.372 1.00 0.00 O ATOM 221 CB LEU A 16 3.772 1.255 -1.109 1.00 0.00 C ATOM 222 CG LEU A 16 4.721 1.548 0.067 1.00 0.00 C ATOM 223 CD1 LEU A 16 6.140 1.100 -0.304 1.00 0.00 C ATOM 224 CD2 LEU A 16 4.745 3.040 0.424 1.00 0.00 C ATOM 0 H LEU A 16 2.728 -0.413 0.327 1.00 0.00 H new ATOM 0 HA LEU A 16 2.107 2.261 -0.188 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.989 0.262 -1.503 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.968 1.966 -1.911 1.00 0.00 H new ATOM 0 HG LEU A 16 4.357 0.998 0.935 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.815 1.306 0.526 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.140 0.031 -0.516 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.474 1.645 -1.187 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.427 3.203 1.259 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.082 3.615 -0.438 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.743 3.363 0.706 1.00 0.00 H new ATOM 236 N HIS A 17 1.161 0.170 -2.580 1.00 0.00 N ATOM 237 CA HIS A 17 0.310 0.041 -3.755 1.00 0.00 C ATOM 238 C HIS A 17 -1.117 0.510 -3.456 1.00 0.00 C ATOM 239 O HIS A 17 -1.665 1.314 -4.205 1.00 0.00 O ATOM 240 CB HIS A 17 0.322 -1.409 -4.254 1.00 0.00 C ATOM 241 CG HIS A 17 -0.543 -1.618 -5.471 1.00 0.00 C ATOM 242 ND1 HIS A 17 -0.048 -1.526 -6.763 1.00 0.00 N ATOM 243 CD2 HIS A 17 -1.884 -1.883 -5.614 1.00 0.00 C ATOM 244 CE1 HIS A 17 -1.078 -1.737 -7.600 1.00 0.00 C ATOM 245 NE2 HIS A 17 -2.229 -1.951 -6.961 1.00 0.00 N ATOM 0 H HIS A 17 1.557 -0.715 -2.262 1.00 0.00 H new ATOM 0 HA HIS A 17 0.705 0.682 -4.543 1.00 0.00 H new ATOM 0 HB2 HIS A 17 1.346 -1.699 -4.488 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.020 -2.066 -3.454 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.918 -1.334 -7.029 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -2.574 -2.020 -4.795 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -0.984 -1.734 -8.676 1.00 0.00 H new ATOM 253 N LYS A 18 -1.716 0.003 -2.372 1.00 0.00 N ATOM 254 CA LYS A 18 -3.092 0.286 -1.992 1.00 0.00 C ATOM 255 C LYS A 18 -3.317 1.789 -1.811 1.00 0.00 C ATOM 256 O LYS A 18 -4.242 2.336 -2.404 1.00 0.00 O ATOM 257 CB LYS A 18 -3.454 -0.484 -0.713 1.00 0.00 C ATOM 258 CG LYS A 18 -3.540 -2.002 -0.930 1.00 0.00 C ATOM 259 CD LYS A 18 -4.880 -2.437 -1.536 1.00 0.00 C ATOM 260 CE LYS A 18 -4.890 -3.943 -1.823 1.00 0.00 C ATOM 261 NZ LYS A 18 -4.793 -4.746 -0.592 1.00 0.00 N ATOM 0 H LYS A 18 -1.242 -0.628 -1.726 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.748 -0.048 -2.796 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.709 -0.274 0.054 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.410 -0.122 -0.336 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.729 -2.318 -1.586 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.395 -2.510 0.023 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.691 -2.188 -0.851 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.062 -1.886 -2.459 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.806 -4.204 -2.353 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.058 -4.191 -2.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.939 -5.750 -0.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.851 -4.621 -0.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.520 -4.435 0.084 1.00 0.00 H new ATOM 275 N LEU A 19 -2.480 2.460 -1.008 1.00 0.00 N ATOM 276 CA LEU A 19 -2.637 3.886 -0.739 1.00 0.00 C ATOM 277 C LEU A 19 -2.292 4.756 -1.951 1.00 0.00 C ATOM 278 O LEU A 19 -2.899 5.813 -2.121 1.00 0.00 O ATOM 279 CB LEU A 19 -1.888 4.289 0.543 1.00 0.00 C ATOM 280 CG LEU A 19 -0.354 4.163 0.484 1.00 0.00 C ATOM 281 CD1 LEU A 19 0.322 5.457 0.011 1.00 0.00 C ATOM 282 CD2 LEU A 19 0.187 3.825 1.879 1.00 0.00 C ATOM 0 H LEU A 19 -1.685 2.031 -0.534 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.695 4.075 -0.555 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -2.141 5.322 0.781 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -2.254 3.674 1.365 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.127 3.374 -0.232 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.402 5.315 -0.013 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.033 5.709 -0.988 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.078 6.267 0.698 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.273 3.736 1.837 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.085 4.617 2.577 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.241 2.881 2.217 1.00 0.00 H new ATOM 294 N GLN A 20 -1.351 4.321 -2.802 1.00 0.00 N ATOM 295 CA GLN A 20 -0.990 5.045 -4.014 1.00 0.00 C ATOM 296 C GLN A 20 -2.163 5.011 -4.995 1.00 0.00 C ATOM 297 O GLN A 20 -2.738 6.053 -5.302 1.00 0.00 O ATOM 298 CB GLN A 20 0.294 4.454 -4.619 1.00 0.00 C ATOM 299 CG GLN A 20 0.705 5.103 -5.947 1.00 0.00 C ATOM 300 CD GLN A 20 0.977 6.600 -5.807 1.00 0.00 C ATOM 301 OE1 GLN A 20 2.101 7.002 -5.512 1.00 0.00 O ATOM 302 NE2 GLN A 20 -0.047 7.429 -6.029 1.00 0.00 N ATOM 0 H GLN A 20 -0.824 3.459 -2.663 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.783 6.089 -3.779 1.00 0.00 H new ATOM 0 HB2 GLN A 20 1.108 4.566 -3.903 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.153 3.385 -4.776 1.00 0.00 H new ATOM 0 HG2 GLN A 20 1.599 4.609 -6.328 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.084 4.948 -6.683 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.964 7.054 -6.272 1.00 0.00 H new ATOM 0 HE22 GLN A 20 0.088 8.437 -5.956 1.00 0.00 H new ATOM 311 N THR A 21 -2.515 3.807 -5.463 1.00 0.00 N ATOM 312 CA THR A 21 -3.665 3.554 -6.315 1.00 0.00 C ATOM 313 C THR A 21 -4.793 2.978 -5.456 1.00 0.00 C ATOM 314 O THR A 21 -4.976 1.764 -5.382 1.00 0.00 O ATOM 315 CB THR A 21 -3.268 2.682 -7.526 1.00 0.00 C ATOM 316 OG1 THR A 21 -4.416 2.285 -8.248 1.00 0.00 O ATOM 317 CG2 THR A 21 -2.440 1.435 -7.197 1.00 0.00 C ATOM 0 H THR A 21 -1.986 2.962 -5.248 1.00 0.00 H new ATOM 0 HA THR A 21 -4.040 4.479 -6.753 1.00 0.00 H new ATOM 0 HB THR A 21 -2.623 3.328 -8.121 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.147 1.735 -9.013 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.215 0.894 -8.116 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.509 1.733 -6.715 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.006 0.789 -6.526 1.00 0.00 H new ATOM 325 N TYR A 22 -5.573 3.870 -4.825 1.00 0.00 N ATOM 326 CA TYR A 22 -6.800 3.511 -4.127 1.00 0.00 C ATOM 327 C TYR A 22 -7.826 2.796 -5.021 1.00 0.00 C ATOM 328 O TYR A 22 -8.516 1.920 -4.502 1.00 0.00 O ATOM 329 CB TYR A 22 -7.394 4.704 -3.360 1.00 0.00 C ATOM 330 CG TYR A 22 -7.952 5.833 -4.204 1.00 0.00 C ATOM 331 CD1 TYR A 22 -9.219 5.706 -4.806 1.00 0.00 C ATOM 332 CD2 TYR A 22 -7.176 6.982 -4.448 1.00 0.00 C ATOM 333 CE1 TYR A 22 -9.688 6.701 -5.679 1.00 0.00 C ATOM 334 CE2 TYR A 22 -7.661 7.993 -5.295 1.00 0.00 C ATOM 335 CZ TYR A 22 -8.915 7.851 -5.916 1.00 0.00 C ATOM 336 OH TYR A 22 -9.385 8.825 -6.747 1.00 0.00 O ATOM 0 H TYR A 22 -5.361 4.867 -4.789 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.519 2.770 -3.379 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.190 4.334 -2.714 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.620 5.113 -2.710 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -9.831 4.841 -4.596 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.207 7.087 -3.984 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -10.643 6.583 -6.169 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -7.070 8.880 -5.469 1.00 0.00 H new ATOM 0 HH TYR A 22 -8.730 9.552 -6.802 1.00 0.00 H new ATOM 346 N PRO A 23 -7.942 3.088 -6.336 1.00 0.00 N ATOM 347 CA PRO A 23 -8.774 2.293 -7.227 1.00 0.00 C ATOM 348 C PRO A 23 -8.331 0.828 -7.240 1.00 0.00 C ATOM 349 O PRO A 23 -9.172 -0.066 -7.187 1.00 0.00 O ATOM 350 CB PRO A 23 -8.660 2.931 -8.616 1.00 0.00 C ATOM 351 CG PRO A 23 -8.251 4.366 -8.303 1.00 0.00 C ATOM 352 CD PRO A 23 -7.332 4.165 -7.103 1.00 0.00 C ATOM 0 HA PRO A 23 -9.811 2.287 -6.892 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -7.917 2.425 -9.233 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -9.605 2.890 -9.158 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -7.736 4.838 -9.140 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.109 4.994 -8.062 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -6.323 3.902 -7.419 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -7.253 5.076 -6.510 1.00 0.00 H new ATOM 360 N ARG A 24 -7.008 0.599 -7.283 1.00 0.00 N ATOM 361 CA ARG A 24 -6.369 -0.712 -7.258 1.00 0.00 C ATOM 362 C ARG A 24 -6.484 -1.356 -8.644 1.00 0.00 C ATOM 363 O ARG A 24 -7.547 -1.310 -9.263 1.00 0.00 O ATOM 364 CB ARG A 24 -6.950 -1.589 -6.129 1.00 0.00 C ATOM 365 CG ARG A 24 -5.913 -2.438 -5.382 1.00 0.00 C ATOM 366 CD ARG A 24 -5.285 -3.545 -6.231 1.00 0.00 C ATOM 367 NE ARG A 24 -4.441 -4.417 -5.404 1.00 0.00 N ATOM 368 CZ ARG A 24 -3.333 -5.065 -5.806 1.00 0.00 C ATOM 369 NH1 ARG A 24 -2.911 -5.018 -7.079 1.00 0.00 N ATOM 370 NH2 ARG A 24 -2.633 -5.774 -4.911 1.00 0.00 N ATOM 0 H ARG A 24 -6.332 1.361 -7.338 1.00 0.00 H new ATOM 0 HA ARG A 24 -5.308 -0.605 -7.032 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.458 -0.945 -5.411 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.705 -2.251 -6.553 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -5.122 -1.785 -5.013 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.388 -2.888 -4.510 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.069 -4.134 -6.707 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.688 -3.104 -7.029 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.722 -4.543 -4.432 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.434 -4.481 -7.770 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.067 -5.520 -7.355 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -2.942 -5.817 -3.940 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -1.791 -6.271 -5.200 1.00 0.00 H new ATOM 384 N THR A 25 -5.383 -1.940 -9.135 1.00 0.00 N ATOM 385 CA THR A 25 -5.281 -2.567 -10.448 1.00 0.00 C ATOM 386 C THR A 25 -5.916 -3.968 -10.458 1.00 0.00 C ATOM 387 O THR A 25 -5.305 -4.927 -10.927 1.00 0.00 O ATOM 388 CB THR A 25 -3.800 -2.607 -10.865 1.00 0.00 C ATOM 389 OG1 THR A 25 -3.054 -3.361 -9.930 1.00 0.00 O ATOM 390 CG2 THR A 25 -3.204 -1.199 -10.969 1.00 0.00 C ATOM 0 H THR A 25 -4.512 -1.988 -8.606 1.00 0.00 H new ATOM 0 HA THR A 25 -5.840 -1.976 -11.174 1.00 0.00 H new ATOM 0 HB THR A 25 -3.748 -3.075 -11.848 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.113 -3.383 -10.203 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.157 -1.268 -11.265 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.755 -0.625 -11.714 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.275 -0.701 -10.002 1.00 0.00 H new ATOM 398 N ASP A 26 -7.156 -4.069 -9.961 1.00 0.00 N ATOM 399 CA ASP A 26 -7.988 -5.264 -9.953 1.00 0.00 C ATOM 400 C ASP A 26 -9.452 -4.823 -9.911 1.00 0.00 C ATOM 401 O ASP A 26 -10.238 -5.201 -10.778 1.00 0.00 O ATOM 402 CB ASP A 26 -7.670 -6.152 -8.740 1.00 0.00 C ATOM 403 CG ASP A 26 -6.297 -6.812 -8.833 1.00 0.00 C ATOM 404 OD1 ASP A 26 -6.167 -7.742 -9.658 1.00 0.00 O ATOM 405 OD2 ASP A 26 -5.400 -6.375 -8.081 1.00 0.00 O ATOM 0 H ASP A 26 -7.625 -3.271 -9.532 1.00 0.00 H new ATOM 0 HA ASP A 26 -7.790 -5.851 -10.850 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.718 -5.550 -7.833 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -8.434 -6.924 -8.651 1.00 0.00 H new ATOM 410 N VAL A 27 -9.807 -4.027 -8.893 1.00 0.00 N ATOM 411 CA VAL A 27 -11.165 -3.567 -8.644 1.00 0.00 C ATOM 412 C VAL A 27 -11.478 -2.358 -9.528 1.00 0.00 C ATOM 413 O VAL A 27 -12.442 -2.388 -10.291 1.00 0.00 O ATOM 414 CB VAL A 27 -11.342 -3.242 -7.149 1.00 0.00 C ATOM 415 CG1 VAL A 27 -12.776 -2.779 -6.857 1.00 0.00 C ATOM 416 CG2 VAL A 27 -11.037 -4.470 -6.279 1.00 0.00 C ATOM 0 H VAL A 27 -9.136 -3.681 -8.208 1.00 0.00 H new ATOM 0 HA VAL A 27 -11.872 -4.356 -8.900 1.00 0.00 H new ATOM 0 HB VAL A 27 -10.642 -2.442 -6.908 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -12.877 -2.555 -5.795 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -12.995 -1.884 -7.439 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -13.476 -3.569 -7.129 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.170 -4.213 -5.228 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -11.716 -5.281 -6.543 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.008 -4.789 -6.448 1.00 0.00 H new ATOM 426 N GLY A 28 -10.682 -1.289 -9.400 1.00 0.00 N ATOM 427 CA GLY A 28 -10.943 -0.009 -10.040 1.00 0.00 C ATOM 428 C GLY A 28 -12.043 0.738 -9.285 1.00 0.00 C ATOM 429 O GLY A 28 -13.057 1.112 -9.871 1.00 0.00 O ATOM 0 H GLY A 28 -9.829 -1.297 -8.840 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -10.032 0.590 -10.059 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.243 -0.166 -11.076 1.00 0.00 H new ATOM 433 N ALA A 29 -11.835 0.937 -7.977 1.00 0.00 N ATOM 434 CA ALA A 29 -12.786 1.554 -7.062 1.00 0.00 C ATOM 435 C ALA A 29 -12.738 3.085 -7.135 1.00 0.00 C ATOM 436 O ALA A 29 -11.920 3.661 -7.852 1.00 0.00 O ATOM 437 CB ALA A 29 -12.482 1.067 -5.640 1.00 0.00 C ATOM 0 H ALA A 29 -10.967 0.661 -7.517 1.00 0.00 H new ATOM 0 HA ALA A 29 -13.795 1.260 -7.350 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -13.186 1.520 -4.942 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -12.578 -0.018 -5.599 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -11.466 1.352 -5.367 1.00 0.00 H new ATOM 443 N GLY A 30 -13.627 3.733 -6.371 1.00 0.00 N ATOM 444 CA GLY A 30 -13.710 5.177 -6.225 1.00 0.00 C ATOM 445 C GLY A 30 -13.903 5.510 -4.749 1.00 0.00 C ATOM 446 O GLY A 30 -15.014 5.828 -4.328 1.00 0.00 O ATOM 0 H GLY A 30 -14.330 3.240 -5.821 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -12.802 5.648 -6.603 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -14.540 5.569 -6.812 1.00 0.00 H new ATOM 450 N THR A 31 -12.819 5.412 -3.967 1.00 0.00 N ATOM 451 CA THR A 31 -12.846 5.553 -2.516 1.00 0.00 C ATOM 452 C THR A 31 -13.358 6.927 -2.049 1.00 0.00 C ATOM 453 O THR A 31 -14.179 6.952 -1.133 1.00 0.00 O ATOM 454 CB THR A 31 -11.488 5.159 -1.907 1.00 0.00 C ATOM 455 OG1 THR A 31 -11.124 3.875 -2.373 1.00 0.00 O ATOM 456 CG2 THR A 31 -11.546 5.125 -0.376 1.00 0.00 C ATOM 0 H THR A 31 -11.886 5.229 -4.337 1.00 0.00 H new ATOM 0 HA THR A 31 -13.585 4.850 -2.131 1.00 0.00 H new ATOM 0 HB THR A 31 -10.754 5.906 -2.210 1.00 0.00 H new ATOM 0 HG1 THR A 31 -10.259 3.621 -1.989 1.00 0.00 H new ATOM 0 HG21 THR A 31 -10.570 4.843 0.019 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.819 6.111 -0.000 1.00 0.00 H new ATOM 0 HG23 THR A 31 -12.291 4.396 -0.056 1.00 0.00 H new ATOM 464 N PRO A 32 -12.937 8.062 -2.644 1.00 0.00 N ATOM 465 CA PRO A 32 -13.436 9.385 -2.281 1.00 0.00 C ATOM 466 C PRO A 32 -14.958 9.498 -2.417 1.00 0.00 C ATOM 467 O PRO A 32 -15.562 8.855 -3.274 1.00 0.00 O ATOM 468 CB PRO A 32 -12.733 10.374 -3.216 1.00 0.00 C ATOM 469 CG PRO A 32 -11.442 9.648 -3.581 1.00 0.00 C ATOM 470 CD PRO A 32 -11.902 8.195 -3.656 1.00 0.00 C ATOM 0 HA PRO A 32 -13.223 9.592 -1.232 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -13.335 10.593 -4.098 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -12.535 11.325 -2.721 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -11.033 9.996 -4.530 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -10.667 9.792 -2.828 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -12.289 7.957 -4.647 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -11.075 7.511 -3.464 1.00 0.00 H new HETATM 478 N NH2 A 33 -15.578 10.322 -1.568 1.00 0.00 N TER 481 NH2 A 33 HETATM 482 C1 NAG A 300 8.353 -16.747 3.850 1.00 0.00 C HETATM 483 C2 NAG A 300 8.976 -17.352 2.585 1.00 0.00 C HETATM 484 C3 NAG A 300 7.977 -17.238 1.437 1.00 0.00 C HETATM 485 C4 NAG A 300 6.674 -17.935 1.821 1.00 0.00 C HETATM 486 C5 NAG A 300 6.130 -17.388 3.147 1.00 0.00 C HETATM 487 C6 NAG A 300 4.906 -18.177 3.615 1.00 0.00 C HETATM 488 C7 NAG A 300 11.430 -17.099 2.638 1.00 0.00 C HETATM 489 C8 NAG A 300 12.618 -16.252 2.196 1.00 0.00 C HETATM 490 N2 NAG A 300 10.221 -16.683 2.239 1.00 0.00 N HETATM 491 O3 NAG A 300 8.509 -17.812 0.262 1.00 0.00 O HETATM 492 O4 NAG A 300 5.720 -17.761 0.795 1.00 0.00 O HETATM 493 O5 NAG A 300 7.144 -17.446 4.160 1.00 0.00 O HETATM 494 O6 NAG A 300 4.486 -17.729 4.884 1.00 0.00 O HETATM 495 O7 NAG A 300 11.606 -18.100 3.331 1.00 0.00 O HETATM 0 HO6 NAG A 300 5.244 -17.325 5.356 1.00 0.00 H new HETATM 0 HO4 NAG A 300 5.024 -18.446 0.876 1.00 0.00 H new HETATM 0 HO3 NAG A 300 7.789 -18.234 -0.251 1.00 0.00 H new HETATM 0 HN2 NAG A 300 10.170 -15.847 1.657 1.00 0.00 H new HETATM 0 H83 NAG A 300 12.657 -16.221 1.107 1.00 0.00 H new HETATM 0 H82 NAG A 300 12.508 -15.240 2.584 1.00 0.00 H new HETATM 0 H81 NAG A 300 13.540 -16.689 2.580 1.00 0.00 H new HETATM 0 H62 NAG A 300 4.095 -18.062 2.896 1.00 0.00 H new HETATM 0 H61 NAG A 300 5.146 -19.239 3.659 1.00 0.00 H new HETATM 0 H5 NAG A 300 5.834 -16.353 2.979 1.00 0.00 H new HETATM 0 H4 NAG A 300 6.875 -18.998 1.950 1.00 0.00 H new HETATM 0 H3 NAG A 300 7.777 -16.184 1.244 1.00 0.00 H new HETATM 0 H2 NAG A 300 9.207 -18.401 2.772 1.00 0.00 H new