USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=14 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= 0.219 K(o=0.43,f=-1.5) USER MOD Set 1.2: A 20 GLN : amide:sc= 0.209 X(o=0.43,f=-0.03) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) 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 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -164:sc= -0.225 (180deg=-0.6) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -1.5 X(o=-1.5,f=-2) USER MOD Single : A 18 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.126) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 300 NAG O3 : rot 152:sc= 0.00382 USER MOD Single : A 300 NAG O4 : rot 160:sc= 0.00436 USER MOD Single : A 300 NAG O6 : rot 26:sc= 0.00382 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.540 -14.840 7.202 1.00 0.00 N ATOM 2 CA CYS A 1 3.852 -14.189 7.350 1.00 0.00 C ATOM 3 C CYS A 1 4.971 -15.234 7.320 1.00 0.00 C ATOM 4 O CYS A 1 5.418 -15.599 6.235 1.00 0.00 O ATOM 5 CB CYS A 1 3.863 -13.296 8.600 1.00 0.00 C ATOM 6 SG CYS A 1 5.367 -12.328 8.899 1.00 0.00 S ATOM 0 H1 CYS A 1 1.790 -14.119 7.224 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.505 -15.348 6.295 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.396 -15.513 7.982 1.00 0.00 H new ATOM 0 HA CYS A 1 4.039 -13.527 6.505 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.022 -12.605 8.532 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.687 -13.928 9.471 1.00 0.00 H new ATOM 13 N SER A 2 5.389 -15.737 8.490 1.00 0.00 N ATOM 14 CA SER A 2 6.273 -16.888 8.655 1.00 0.00 C ATOM 15 C SER A 2 7.582 -16.781 7.861 1.00 0.00 C ATOM 16 O SER A 2 8.036 -17.769 7.289 1.00 0.00 O ATOM 17 CB SER A 2 5.504 -18.177 8.324 1.00 0.00 C ATOM 18 OG SER A 2 4.332 -18.261 9.105 1.00 0.00 O ATOM 0 H SER A 2 5.105 -15.332 9.382 1.00 0.00 H new ATOM 0 HA SER A 2 6.585 -16.912 9.699 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.246 -18.193 7.265 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.137 -19.045 8.511 1.00 0.00 H new ATOM 0 HG SER A 2 3.850 -19.085 8.884 1.00 0.00 H new ATOM 24 N ASN A 3 8.197 -15.591 7.842 1.00 0.00 N ATOM 25 CA ASN A 3 9.467 -15.341 7.168 1.00 0.00 C ATOM 26 C ASN A 3 10.224 -14.216 7.870 1.00 0.00 C ATOM 27 O ASN A 3 11.412 -14.358 8.154 1.00 0.00 O ATOM 28 CB ASN A 3 9.237 -14.939 5.705 1.00 0.00 C ATOM 29 CG ASN A 3 8.786 -16.086 4.807 1.00 0.00 C ATOM 30 OD1 ASN A 3 9.577 -16.976 4.497 1.00 0.00 O ATOM 31 ND2 ASN A 3 7.531 -16.023 4.350 1.00 0.00 N ATOM 0 H ASN A 3 7.816 -14.765 8.303 1.00 0.00 H new ATOM 0 HA ASN A 3 10.050 -16.261 7.203 1.00 0.00 H new ATOM 0 HB2 ASN A 3 8.487 -14.148 5.670 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.161 -14.520 5.305 1.00 0.00 H new ATOM 0 HD22 ASN A 3 6.920 -15.261 4.642 1.00 0.00 H new ATOM 37 N LEU A 4 9.540 -13.084 8.092 1.00 0.00 N ATOM 38 CA LEU A 4 10.125 -11.819 8.518 1.00 0.00 C ATOM 39 C LEU A 4 11.157 -11.331 7.492 1.00 0.00 C ATOM 40 O LEU A 4 12.227 -10.849 7.863 1.00 0.00 O ATOM 41 CB LEU A 4 10.701 -11.912 9.944 1.00 0.00 C ATOM 42 CG LEU A 4 9.709 -12.459 10.987 1.00 0.00 C ATOM 43 CD1 LEU A 4 10.422 -12.593 12.337 1.00 0.00 C ATOM 44 CD2 LEU A 4 8.489 -11.546 11.151 1.00 0.00 C ATOM 0 H LEU A 4 8.528 -13.030 7.974 1.00 0.00 H new ATOM 0 HA LEU A 4 9.334 -11.070 8.561 1.00 0.00 H new ATOM 0 HB2 LEU A 4 11.584 -12.551 9.927 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.031 -10.921 10.257 1.00 0.00 H new ATOM 0 HG LEU A 4 9.357 -13.430 10.638 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.725 -12.980 13.080 1.00 0.00 H new ATOM 0 HD12 LEU A 4 11.264 -13.279 12.238 1.00 0.00 H new ATOM 0 HD13 LEU A 4 10.786 -11.616 12.655 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.815 -11.969 11.896 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.815 -10.558 11.476 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.968 -11.460 10.197 1.00 0.00 H new ATOM 56 N SER A 5 10.826 -11.458 6.198 1.00 0.00 N ATOM 57 CA SER A 5 11.677 -11.069 5.082 1.00 0.00 C ATOM 58 C SER A 5 10.818 -10.997 3.820 1.00 0.00 C ATOM 59 O SER A 5 10.533 -9.907 3.330 1.00 0.00 O ATOM 60 CB SER A 5 12.846 -12.054 4.933 1.00 0.00 C ATOM 61 OG SER A 5 13.624 -11.715 3.805 1.00 0.00 O ATOM 0 H SER A 5 9.931 -11.846 5.899 1.00 0.00 H new ATOM 0 HA SER A 5 12.116 -10.087 5.260 1.00 0.00 H new ATOM 0 HB2 SER A 5 13.465 -12.035 5.830 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.465 -13.070 4.830 1.00 0.00 H new ATOM 0 HG SER A 5 14.368 -12.347 3.719 1.00 0.00 H new ATOM 67 N THR A 6 10.373 -12.157 3.320 1.00 0.00 N ATOM 68 CA THR A 6 9.361 -12.263 2.276 1.00 0.00 C ATOM 69 C THR A 6 8.055 -11.632 2.767 1.00 0.00 C ATOM 70 O THR A 6 7.389 -10.921 2.019 1.00 0.00 O ATOM 71 CB THR A 6 9.173 -13.745 1.920 1.00 0.00 C ATOM 72 OG1 THR A 6 10.378 -14.260 1.393 1.00 0.00 O ATOM 73 CG2 THR A 6 8.041 -13.984 0.918 1.00 0.00 C ATOM 0 H THR A 6 10.717 -13.062 3.640 1.00 0.00 H new ATOM 0 HA THR A 6 9.674 -11.728 1.379 1.00 0.00 H new ATOM 0 HB THR A 6 8.900 -14.259 2.841 1.00 0.00 H new ATOM 0 HG1 THR A 6 10.258 -15.206 1.167 1.00 0.00 H new ATOM 0 HG21 THR A 6 7.960 -15.051 0.708 1.00 0.00 H new ATOM 0 HG22 THR A 6 7.102 -13.624 1.338 1.00 0.00 H new ATOM 0 HG23 THR A 6 8.254 -13.448 -0.007 1.00 0.00 H new ATOM 81 N CYS A 7 7.720 -11.882 4.039 1.00 0.00 N ATOM 82 CA CYS A 7 6.608 -11.277 4.752 1.00 0.00 C ATOM 83 C CYS A 7 6.716 -9.750 4.751 1.00 0.00 C ATOM 84 O CYS A 7 5.740 -9.073 4.438 1.00 0.00 O ATOM 85 CB CYS A 7 6.600 -11.828 6.181 1.00 0.00 C ATOM 86 SG CYS A 7 5.443 -11.034 7.325 1.00 0.00 S ATOM 0 H CYS A 7 8.244 -12.540 4.616 1.00 0.00 H new ATOM 0 HA CYS A 7 5.671 -11.527 4.254 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.367 -12.892 6.139 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.606 -11.738 6.591 1.00 0.00 H new ATOM 91 N VAL A 8 7.892 -9.215 5.103 1.00 0.00 N ATOM 92 CA VAL A 8 8.140 -7.780 5.194 1.00 0.00 C ATOM 93 C VAL A 8 7.983 -7.119 3.821 1.00 0.00 C ATOM 94 O VAL A 8 7.275 -6.121 3.700 1.00 0.00 O ATOM 95 CB VAL A 8 9.529 -7.527 5.810 1.00 0.00 C ATOM 96 CG1 VAL A 8 9.894 -6.037 5.795 1.00 0.00 C ATOM 97 CG2 VAL A 8 9.565 -8.024 7.260 1.00 0.00 C ATOM 0 H VAL A 8 8.708 -9.781 5.335 1.00 0.00 H new ATOM 0 HA VAL A 8 7.400 -7.324 5.851 1.00 0.00 H new ATOM 0 HB VAL A 8 10.253 -8.073 5.204 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.880 -5.900 6.238 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.904 -5.675 4.767 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.157 -5.476 6.370 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.552 -7.839 7.684 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.814 -7.493 7.845 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.354 -9.093 7.283 1.00 0.00 H new ATOM 107 N LEU A 9 8.633 -7.681 2.794 1.00 0.00 N ATOM 108 CA LEU A 9 8.559 -7.202 1.419 1.00 0.00 C ATOM 109 C LEU A 9 7.115 -7.214 0.910 1.00 0.00 C ATOM 110 O LEU A 9 6.670 -6.241 0.306 1.00 0.00 O ATOM 111 CB LEU A 9 9.459 -8.063 0.519 1.00 0.00 C ATOM 112 CG LEU A 9 10.960 -7.856 0.788 1.00 0.00 C ATOM 113 CD1 LEU A 9 11.753 -9.001 0.147 1.00 0.00 C ATOM 114 CD2 LEU A 9 11.461 -6.521 0.220 1.00 0.00 C ATOM 0 H LEU A 9 9.235 -8.497 2.904 1.00 0.00 H new ATOM 0 HA LEU A 9 8.912 -6.171 1.390 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.211 -9.114 0.667 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.248 -7.830 -0.525 1.00 0.00 H new ATOM 0 HG LEU A 9 11.108 -7.843 1.868 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.817 -8.857 0.336 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.433 -9.950 0.577 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.573 -9.011 -0.928 1.00 0.00 H new ATOM 0 HD21 LEU A 9 12.525 -6.412 0.431 1.00 0.00 H new ATOM 0 HD22 LEU A 9 11.300 -6.501 -0.858 1.00 0.00 H new ATOM 0 HD23 LEU A 9 10.914 -5.700 0.684 1.00 0.00 H new ATOM 126 N GLY A 10 6.382 -8.305 1.168 1.00 0.00 N ATOM 127 CA GLY A 10 4.984 -8.448 0.796 1.00 0.00 C ATOM 128 C GLY A 10 4.109 -7.386 1.462 1.00 0.00 C ATOM 129 O GLY A 10 3.262 -6.785 0.804 1.00 0.00 O ATOM 0 H GLY A 10 6.758 -9.122 1.649 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.886 -8.373 -0.287 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.632 -9.440 1.080 1.00 0.00 H new ATOM 133 N LYS A 11 4.320 -7.160 2.765 1.00 0.00 N ATOM 134 CA LYS A 11 3.564 -6.218 3.577 1.00 0.00 C ATOM 135 C LYS A 11 3.712 -4.792 3.044 1.00 0.00 C ATOM 136 O LYS A 11 2.706 -4.141 2.768 1.00 0.00 O ATOM 137 CB LYS A 11 4.024 -6.332 5.036 1.00 0.00 C ATOM 138 CG LYS A 11 3.260 -5.380 5.968 1.00 0.00 C ATOM 139 CD LYS A 11 3.744 -5.482 7.422 1.00 0.00 C ATOM 140 CE LYS A 11 4.866 -4.492 7.769 1.00 0.00 C ATOM 141 NZ LYS A 11 6.101 -4.727 7.002 1.00 0.00 N ATOM 0 H LYS A 11 5.045 -7.646 3.292 1.00 0.00 H new ATOM 0 HA LYS A 11 2.503 -6.462 3.525 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.887 -7.358 5.378 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.091 -6.116 5.096 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.381 -4.355 5.617 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.195 -5.608 5.924 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.900 -5.310 8.090 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.096 -6.497 7.608 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.517 -3.476 7.582 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.088 -4.562 8.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.892 -4.226 7.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.306 -5.746 6.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.979 -4.375 6.031 1.00 0.00 H new ATOM 155 N LEU A 12 4.952 -4.302 2.910 1.00 0.00 N ATOM 156 CA LEU A 12 5.208 -2.939 2.462 1.00 0.00 C ATOM 157 C LEU A 12 4.792 -2.733 1.004 1.00 0.00 C ATOM 158 O LEU A 12 4.291 -1.664 0.668 1.00 0.00 O ATOM 159 CB LEU A 12 6.653 -2.510 2.766 1.00 0.00 C ATOM 160 CG LEU A 12 7.753 -3.251 1.985 1.00 0.00 C ATOM 161 CD1 LEU A 12 8.116 -2.544 0.672 1.00 0.00 C ATOM 162 CD2 LEU A 12 9.020 -3.333 2.845 1.00 0.00 C ATOM 0 H LEU A 12 5.796 -4.840 3.109 1.00 0.00 H new ATOM 0 HA LEU A 12 4.573 -2.267 3.039 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.745 -1.443 2.562 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.836 -2.648 3.832 1.00 0.00 H new ATOM 0 HG LEU A 12 7.365 -4.242 1.748 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.896 -3.107 0.159 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.234 -2.484 0.035 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.476 -1.538 0.888 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.801 -3.857 2.294 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.361 -2.326 3.088 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.800 -3.873 3.766 1.00 0.00 H new ATOM 174 N SER A 13 4.958 -3.751 0.146 1.00 0.00 N ATOM 175 CA SER A 13 4.527 -3.689 -1.246 1.00 0.00 C ATOM 176 C SER A 13 3.008 -3.517 -1.325 1.00 0.00 C ATOM 177 O SER A 13 2.527 -2.639 -2.037 1.00 0.00 O ATOM 178 CB SER A 13 4.987 -4.945 -1.994 1.00 0.00 C ATOM 179 OG SER A 13 4.588 -4.884 -3.347 1.00 0.00 O ATOM 0 H SER A 13 5.395 -4.636 0.404 1.00 0.00 H new ATOM 0 HA SER A 13 4.985 -2.823 -1.725 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.071 -5.037 -1.931 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.564 -5.832 -1.523 1.00 0.00 H new ATOM 0 HG SER A 13 4.889 -5.691 -3.814 1.00 0.00 H new ATOM 185 N GLN A 14 2.268 -4.346 -0.576 1.00 0.00 N ATOM 186 CA GLN A 14 0.817 -4.288 -0.477 1.00 0.00 C ATOM 187 C GLN A 14 0.364 -2.911 0.010 1.00 0.00 C ATOM 188 O GLN A 14 -0.532 -2.323 -0.589 1.00 0.00 O ATOM 189 CB GLN A 14 0.329 -5.426 0.435 1.00 0.00 C ATOM 190 CG GLN A 14 -1.193 -5.445 0.647 1.00 0.00 C ATOM 191 CD GLN A 14 -1.680 -4.409 1.664 1.00 0.00 C ATOM 192 OE1 GLN A 14 -1.063 -4.218 2.710 1.00 0.00 O ATOM 193 NE2 GLN A 14 -2.792 -3.736 1.358 1.00 0.00 N ATOM 0 H GLN A 14 2.679 -5.090 -0.012 1.00 0.00 H new ATOM 0 HA GLN A 14 0.370 -4.429 -1.461 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.638 -6.379 0.007 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.820 -5.338 1.404 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.687 -5.266 -0.308 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.493 -6.439 0.980 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.276 -3.923 0.480 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.157 -3.035 2.002 1.00 0.00 H new ATOM 202 N GLU A 15 0.975 -2.406 1.089 1.00 0.00 N ATOM 203 CA GLU A 15 0.614 -1.137 1.706 1.00 0.00 C ATOM 204 C GLU A 15 0.798 0.024 0.728 1.00 0.00 C ATOM 205 O GLU A 15 -0.119 0.821 0.535 1.00 0.00 O ATOM 206 CB GLU A 15 1.456 -0.935 2.974 1.00 0.00 C ATOM 207 CG GLU A 15 1.131 0.378 3.699 1.00 0.00 C ATOM 208 CD GLU A 15 -0.319 0.423 4.174 1.00 0.00 C ATOM 209 OE1 GLU A 15 -0.601 -0.226 5.204 1.00 0.00 O ATOM 210 OE2 GLU A 15 -1.123 1.099 3.496 1.00 0.00 O ATOM 0 H GLU A 15 1.745 -2.880 1.560 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.441 -1.159 1.979 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.289 -1.771 3.653 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.513 -0.947 2.709 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.797 0.495 4.554 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.320 1.218 3.031 1.00 0.00 H new ATOM 217 N LEU A 16 1.985 0.120 0.119 1.00 0.00 N ATOM 218 CA LEU A 16 2.325 1.183 -0.815 1.00 0.00 C ATOM 219 C LEU A 16 1.413 1.149 -2.043 1.00 0.00 C ATOM 220 O LEU A 16 0.974 2.202 -2.495 1.00 0.00 O ATOM 221 CB LEU A 16 3.799 1.072 -1.229 1.00 0.00 C ATOM 222 CG LEU A 16 4.780 1.404 -0.090 1.00 0.00 C ATOM 223 CD1 LEU A 16 6.187 0.937 -0.481 1.00 0.00 C ATOM 224 CD2 LEU A 16 4.820 2.908 0.210 1.00 0.00 C ATOM 0 H LEU A 16 2.741 -0.549 0.267 1.00 0.00 H new ATOM 0 HA LEU A 16 2.174 2.140 -0.316 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.994 0.060 -1.583 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.985 1.744 -2.067 1.00 0.00 H new ATOM 0 HG LEU A 16 4.436 0.888 0.806 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.885 1.171 0.323 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.178 -0.139 -0.653 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.500 1.447 -1.392 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.524 3.099 1.020 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.137 3.449 -0.682 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.827 3.247 0.506 1.00 0.00 H new ATOM 236 N HIS A 17 1.118 -0.046 -2.573 1.00 0.00 N ATOM 237 CA HIS A 17 0.240 -0.214 -3.725 1.00 0.00 C ATOM 238 C HIS A 17 -1.215 0.130 -3.386 1.00 0.00 C ATOM 239 O HIS A 17 -1.924 0.686 -4.224 1.00 0.00 O ATOM 240 CB HIS A 17 0.355 -1.644 -4.263 1.00 0.00 C ATOM 241 CG HIS A 17 -0.494 -1.879 -5.486 1.00 0.00 C ATOM 242 ND1 HIS A 17 -0.462 -1.039 -6.590 1.00 0.00 N ATOM 243 CD2 HIS A 17 -1.438 -2.832 -5.784 1.00 0.00 C ATOM 244 CE1 HIS A 17 -1.360 -1.506 -7.473 1.00 0.00 C ATOM 245 NE2 HIS A 17 -1.989 -2.602 -7.042 1.00 0.00 N ATOM 0 H HIS A 17 1.487 -0.924 -2.208 1.00 0.00 H new ATOM 0 HA HIS A 17 0.559 0.483 -4.500 1.00 0.00 H new ATOM 0 HB2 HIS A 17 1.397 -1.854 -4.504 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.061 -2.346 -3.482 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.133 -0.219 -6.709 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.715 -3.647 -5.132 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -1.553 -1.044 -8.430 1.00 0.00 H new ATOM 253 N LYS A 18 -1.662 -0.201 -2.166 1.00 0.00 N ATOM 254 CA LYS A 18 -3.004 0.100 -1.687 1.00 0.00 C ATOM 255 C LYS A 18 -3.212 1.614 -1.615 1.00 0.00 C ATOM 256 O LYS A 18 -4.235 2.111 -2.082 1.00 0.00 O ATOM 257 CB LYS A 18 -3.227 -0.582 -0.329 1.00 0.00 C ATOM 258 CG LYS A 18 -4.588 -0.287 0.317 1.00 0.00 C ATOM 259 CD LYS A 18 -5.762 -0.798 -0.529 1.00 0.00 C ATOM 260 CE LYS A 18 -7.108 -0.569 0.169 1.00 0.00 C ATOM 261 NZ LYS A 18 -7.241 -1.373 1.396 1.00 0.00 N ATOM 0 H LYS A 18 -1.088 -0.692 -1.481 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.745 -0.292 -2.384 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.126 -1.660 -0.457 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.439 -0.267 0.355 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.626 -0.749 1.303 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.691 0.788 0.465 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.762 -0.292 -1.494 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.631 -1.862 -0.727 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.213 0.488 0.416 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.918 -0.818 -0.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.220 -1.319 1.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.000 -2.364 1.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.596 -1.005 2.124 1.00 0.00 H new ATOM 275 N LEU A 19 -2.234 2.340 -1.056 1.00 0.00 N ATOM 276 CA LEU A 19 -2.237 3.795 -1.018 1.00 0.00 C ATOM 277 C LEU A 19 -2.013 4.327 -2.437 1.00 0.00 C ATOM 278 O LEU A 19 -2.986 4.617 -3.130 1.00 0.00 O ATOM 279 CB LEU A 19 -1.176 4.294 -0.021 1.00 0.00 C ATOM 280 CG LEU A 19 -1.482 3.909 1.436 1.00 0.00 C ATOM 281 CD1 LEU A 19 -0.247 4.184 2.300 1.00 0.00 C ATOM 282 CD2 LEU A 19 -2.677 4.689 2.000 1.00 0.00 C ATOM 0 H LEU A 19 -1.414 1.922 -0.615 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.198 4.172 -0.668 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.204 3.887 -0.301 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.100 5.379 -0.095 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.738 2.850 1.454 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.459 3.913 3.334 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.592 3.592 1.934 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.006 5.243 2.247 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.856 4.384 3.031 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.462 5.757 1.969 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.563 4.480 1.401 1.00 0.00 H new ATOM 294 N GLN A 20 -0.743 4.419 -2.860 1.00 0.00 N ATOM 295 CA GLN A 20 -0.289 4.723 -4.214 1.00 0.00 C ATOM 296 C GLN A 20 -0.669 6.139 -4.656 1.00 0.00 C ATOM 297 O GLN A 20 0.179 7.031 -4.653 1.00 0.00 O ATOM 298 CB GLN A 20 -0.749 3.617 -5.175 1.00 0.00 C ATOM 299 CG GLN A 20 -0.136 3.746 -6.572 1.00 0.00 C ATOM 300 CD GLN A 20 -0.420 2.490 -7.394 1.00 0.00 C ATOM 301 OE1 GLN A 20 0.478 1.685 -7.634 1.00 0.00 O ATOM 302 NE2 GLN A 20 -1.674 2.314 -7.818 1.00 0.00 N ATOM 0 H GLN A 20 0.039 4.273 -2.221 1.00 0.00 H new ATOM 0 HA GLN A 20 0.801 4.728 -4.230 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.484 2.646 -4.756 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.836 3.643 -5.257 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.547 4.620 -7.077 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.940 3.901 -6.492 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.389 3.007 -7.597 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.917 1.487 -8.363 1.00 0.00 H new ATOM 311 N THR A 21 -1.938 6.339 -5.024 1.00 0.00 N ATOM 312 CA THR A 21 -2.519 7.626 -5.377 1.00 0.00 C ATOM 313 C THR A 21 -3.157 8.278 -4.143 1.00 0.00 C ATOM 314 O THR A 21 -2.950 9.470 -3.918 1.00 0.00 O ATOM 315 CB THR A 21 -3.493 7.465 -6.559 1.00 0.00 C ATOM 316 OG1 THR A 21 -4.169 8.683 -6.796 1.00 0.00 O ATOM 317 CG2 THR A 21 -4.514 6.330 -6.400 1.00 0.00 C ATOM 0 H THR A 21 -2.611 5.575 -5.085 1.00 0.00 H new ATOM 0 HA THR A 21 -1.736 8.306 -5.714 1.00 0.00 H new ATOM 0 HB THR A 21 -2.873 7.190 -7.412 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.786 8.574 -7.550 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.157 6.293 -7.280 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.989 5.381 -6.294 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.122 6.509 -5.514 1.00 0.00 H new ATOM 325 N TYR A 22 -3.901 7.494 -3.345 1.00 0.00 N ATOM 326 CA TYR A 22 -4.584 7.895 -2.116 1.00 0.00 C ATOM 327 C TYR A 22 -5.219 9.295 -2.199 1.00 0.00 C ATOM 328 O TYR A 22 -4.772 10.213 -1.516 1.00 0.00 O ATOM 329 CB TYR A 22 -3.670 7.697 -0.890 1.00 0.00 C ATOM 330 CG TYR A 22 -2.353 8.458 -0.874 1.00 0.00 C ATOM 331 CD1 TYR A 22 -1.238 7.948 -1.564 1.00 0.00 C ATOM 332 CD2 TYR A 22 -2.208 9.620 -0.091 1.00 0.00 C ATOM 333 CE1 TYR A 22 -0.012 8.633 -1.541 1.00 0.00 C ATOM 334 CE2 TYR A 22 -0.983 10.309 -0.068 1.00 0.00 C ATOM 335 CZ TYR A 22 0.114 9.820 -0.798 1.00 0.00 C ATOM 336 OH TYR A 22 1.300 10.495 -0.780 1.00 0.00 O ATOM 0 H TYR A 22 -4.047 6.507 -3.558 1.00 0.00 H new ATOM 0 HA TYR A 22 -5.436 7.228 -1.985 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.233 7.978 -0.000 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -3.447 6.634 -0.803 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.325 7.023 -2.115 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.041 9.983 0.493 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.833 8.248 -2.093 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -0.885 11.215 0.511 1.00 0.00 H new ATOM 0 HH TYR A 22 1.213 11.294 -0.219 1.00 0.00 H new ATOM 346 N PRO A 23 -6.264 9.484 -3.025 1.00 0.00 N ATOM 347 CA PRO A 23 -6.919 10.772 -3.199 1.00 0.00 C ATOM 348 C PRO A 23 -7.771 11.119 -1.976 1.00 0.00 C ATOM 349 O PRO A 23 -8.205 10.231 -1.242 1.00 0.00 O ATOM 350 CB PRO A 23 -7.782 10.615 -4.452 1.00 0.00 C ATOM 351 CG PRO A 23 -8.157 9.134 -4.418 1.00 0.00 C ATOM 352 CD PRO A 23 -6.885 8.483 -3.877 1.00 0.00 C ATOM 0 HA PRO A 23 -6.202 11.586 -3.305 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -8.663 11.257 -4.420 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -7.232 10.873 -5.357 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.015 8.947 -3.772 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -8.416 8.758 -5.408 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -7.117 7.579 -3.314 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.218 8.191 -4.689 1.00 0.00 H new ATOM 360 N ARG A 24 -8.007 12.421 -1.766 1.00 0.00 N ATOM 361 CA ARG A 24 -8.821 12.926 -0.668 1.00 0.00 C ATOM 362 C ARG A 24 -10.266 12.459 -0.847 1.00 0.00 C ATOM 363 O ARG A 24 -10.781 11.716 -0.013 1.00 0.00 O ATOM 364 CB ARG A 24 -8.703 14.457 -0.608 1.00 0.00 C ATOM 365 CG ARG A 24 -9.593 15.108 0.461 1.00 0.00 C ATOM 366 CD ARG A 24 -9.274 14.615 1.876 1.00 0.00 C ATOM 367 NE ARG A 24 -10.046 15.358 2.878 1.00 0.00 N ATOM 368 CZ ARG A 24 -9.992 15.142 4.203 1.00 0.00 C ATOM 369 NH1 ARG A 24 -9.193 14.194 4.716 1.00 0.00 N ATOM 370 NH2 ARG A 24 -10.747 15.885 5.024 1.00 0.00 N ATOM 0 H ARG A 24 -7.631 13.156 -2.364 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.466 12.532 0.284 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.664 14.724 -0.414 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.962 14.870 -1.583 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.469 16.190 0.421 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.638 14.898 0.235 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.499 13.551 1.954 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.208 14.731 2.074 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.670 16.093 2.544 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -8.615 13.625 4.098 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.164 14.043 5.724 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.357 16.608 4.642 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.712 15.728 6.031 1.00 0.00 H new ATOM 384 N THR A 25 -10.901 12.873 -1.951 1.00 0.00 N ATOM 385 CA THR A 25 -12.224 12.404 -2.337 1.00 0.00 C ATOM 386 C THR A 25 -12.131 10.968 -2.859 1.00 0.00 C ATOM 387 O THR A 25 -11.127 10.589 -3.461 1.00 0.00 O ATOM 388 CB THR A 25 -12.850 13.361 -3.365 1.00 0.00 C ATOM 389 OG1 THR A 25 -14.191 12.984 -3.602 1.00 0.00 O ATOM 390 CG2 THR A 25 -12.098 13.399 -4.702 1.00 0.00 C ATOM 0 H THR A 25 -10.501 13.549 -2.602 1.00 0.00 H new ATOM 0 HA THR A 25 -12.881 12.396 -1.467 1.00 0.00 H new ATOM 0 HB THR A 25 -12.790 14.361 -2.936 1.00 0.00 H new ATOM 0 HG1 THR A 25 -14.592 13.594 -4.256 1.00 0.00 H new ATOM 0 HG21 THR A 25 -12.594 14.094 -5.379 1.00 0.00 H new ATOM 0 HG22 THR A 25 -11.072 13.727 -4.533 1.00 0.00 H new ATOM 0 HG23 THR A 25 -12.092 12.403 -5.145 1.00 0.00 H new ATOM 398 N ASP A 26 -13.175 10.169 -2.610 1.00 0.00 N ATOM 399 CA ASP A 26 -13.236 8.772 -3.013 1.00 0.00 C ATOM 400 C ASP A 26 -14.694 8.313 -3.058 1.00 0.00 C ATOM 401 O ASP A 26 -15.160 7.842 -4.094 1.00 0.00 O ATOM 402 CB ASP A 26 -12.403 7.913 -2.051 1.00 0.00 C ATOM 403 CG ASP A 26 -12.405 6.444 -2.469 1.00 0.00 C ATOM 404 OD1 ASP A 26 -11.594 6.105 -3.359 1.00 0.00 O ATOM 405 OD2 ASP A 26 -13.219 5.687 -1.897 1.00 0.00 O ATOM 0 H ASP A 26 -14.009 10.485 -2.116 1.00 0.00 H new ATOM 0 HA ASP A 26 -12.814 8.657 -4.012 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -11.378 8.284 -2.025 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -12.801 8.006 -1.041 1.00 0.00 H new ATOM 410 N VAL A 27 -15.402 8.447 -1.929 1.00 0.00 N ATOM 411 CA VAL A 27 -16.796 8.055 -1.779 1.00 0.00 C ATOM 412 C VAL A 27 -17.448 8.919 -0.697 1.00 0.00 C ATOM 413 O VAL A 27 -16.793 9.307 0.270 1.00 0.00 O ATOM 414 CB VAL A 27 -16.888 6.545 -1.479 1.00 0.00 C ATOM 415 CG1 VAL A 27 -16.243 6.166 -0.138 1.00 0.00 C ATOM 416 CG2 VAL A 27 -18.341 6.057 -1.505 1.00 0.00 C ATOM 0 H VAL A 27 -15.004 8.842 -1.077 1.00 0.00 H new ATOM 0 HA VAL A 27 -17.344 8.224 -2.706 1.00 0.00 H new ATOM 0 HB VAL A 27 -16.327 6.049 -2.272 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -16.337 5.092 0.020 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -15.188 6.439 -0.152 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -16.745 6.698 0.670 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -18.370 4.989 -1.290 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -18.919 6.595 -0.753 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -18.769 6.240 -2.491 1.00 0.00 H new ATOM 426 N GLY A 28 -18.737 9.231 -0.873 1.00 0.00 N ATOM 427 CA GLY A 28 -19.493 10.052 0.057 1.00 0.00 C ATOM 428 C GLY A 28 -20.889 10.315 -0.496 1.00 0.00 C ATOM 429 O GLY A 28 -21.869 9.813 0.052 1.00 0.00 O ATOM 0 H GLY A 28 -19.282 8.914 -1.675 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -19.564 9.551 1.023 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -18.975 10.996 0.225 1.00 0.00 H new ATOM 433 N ALA A 29 -20.956 11.102 -1.580 1.00 0.00 N ATOM 434 CA ALA A 29 -22.165 11.495 -2.298 1.00 0.00 C ATOM 435 C ALA A 29 -23.040 12.437 -1.466 1.00 0.00 C ATOM 436 O ALA A 29 -23.074 13.637 -1.735 1.00 0.00 O ATOM 437 CB ALA A 29 -22.929 10.274 -2.830 1.00 0.00 C ATOM 0 H ALA A 29 -20.116 11.501 -1.999 1.00 0.00 H new ATOM 0 HA ALA A 29 -21.859 12.067 -3.174 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -23.823 10.606 -3.358 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -22.290 9.714 -3.513 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -23.217 9.634 -1.996 1.00 0.00 H new ATOM 443 N GLY A 30 -23.740 11.898 -0.459 1.00 0.00 N ATOM 444 CA GLY A 30 -24.588 12.657 0.447 1.00 0.00 C ATOM 445 C GLY A 30 -23.744 13.299 1.545 1.00 0.00 C ATOM 446 O GLY A 30 -23.819 12.892 2.703 1.00 0.00 O ATOM 0 H GLY A 30 -23.727 10.899 -0.254 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -25.126 13.427 -0.106 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -25.337 12.001 0.891 1.00 0.00 H new ATOM 450 N THR A 31 -22.942 14.303 1.166 1.00 0.00 N ATOM 451 CA THR A 31 -22.042 15.024 2.054 1.00 0.00 C ATOM 452 C THR A 31 -21.724 16.389 1.428 1.00 0.00 C ATOM 453 O THR A 31 -21.549 16.463 0.212 1.00 0.00 O ATOM 454 CB THR A 31 -20.772 14.187 2.304 1.00 0.00 C ATOM 455 OG1 THR A 31 -19.917 14.852 3.209 1.00 0.00 O ATOM 456 CG2 THR A 31 -19.982 13.874 1.027 1.00 0.00 C ATOM 0 H THR A 31 -22.906 14.640 0.204 1.00 0.00 H new ATOM 0 HA THR A 31 -22.510 15.193 3.024 1.00 0.00 H new ATOM 0 HB THR A 31 -21.119 13.240 2.717 1.00 0.00 H new ATOM 0 HG1 THR A 31 -19.115 14.309 3.361 1.00 0.00 H new ATOM 0 HG21 THR A 31 -19.102 13.283 1.279 1.00 0.00 H new ATOM 0 HG22 THR A 31 -20.612 13.311 0.338 1.00 0.00 H new ATOM 0 HG23 THR A 31 -19.670 14.805 0.555 1.00 0.00 H new ATOM 464 N PRO A 32 -21.651 17.475 2.219 1.00 0.00 N ATOM 465 CA PRO A 32 -21.325 18.801 1.714 1.00 0.00 C ATOM 466 C PRO A 32 -19.854 18.886 1.289 1.00 0.00 C ATOM 467 O PRO A 32 -19.549 19.453 0.242 1.00 0.00 O ATOM 468 CB PRO A 32 -21.654 19.769 2.853 1.00 0.00 C ATOM 469 CG PRO A 32 -21.482 18.917 4.109 1.00 0.00 C ATOM 470 CD PRO A 32 -21.925 17.529 3.648 1.00 0.00 C ATOM 0 HA PRO A 32 -21.897 19.046 0.819 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -20.983 20.628 2.856 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -22.669 20.158 2.768 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -20.449 18.916 4.457 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -22.095 19.283 4.932 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -21.380 16.749 4.180 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -22.985 17.371 3.848 1.00 0.00 H new HETATM 478 N NH2 A 33 -18.941 18.320 2.084 1.00 0.00 N TER 481 NH2 A 33 HETATM 482 C1 NAG A 300 6.982 -16.899 3.331 1.00 0.00 C HETATM 483 C2 NAG A 300 6.159 -18.021 3.973 1.00 0.00 C HETATM 484 C3 NAG A 300 5.406 -18.843 2.923 1.00 0.00 C HETATM 485 C4 NAG A 300 4.579 -17.916 2.038 1.00 0.00 C HETATM 486 C5 NAG A 300 5.478 -16.831 1.434 1.00 0.00 C HETATM 487 C6 NAG A 300 4.700 -15.847 0.556 1.00 0.00 C HETATM 488 C7 NAG A 300 7.990 -19.657 4.385 1.00 0.00 C HETATM 489 C8 NAG A 300 8.722 -20.463 5.453 1.00 0.00 C HETATM 490 N2 NAG A 300 6.987 -18.877 4.814 1.00 0.00 N HETATM 491 O3 NAG A 300 4.566 -19.787 3.553 1.00 0.00 O HETATM 492 O4 NAG A 300 3.954 -18.663 1.017 1.00 0.00 O HETATM 493 O5 NAG A 300 6.139 -16.112 2.482 1.00 0.00 O HETATM 494 O6 NAG A 300 3.733 -15.155 1.316 1.00 0.00 O HETATM 495 O7 NAG A 300 8.334 -19.742 3.208 1.00 0.00 O HETATM 0 HO6 NAG A 300 4.015 -15.124 2.254 1.00 0.00 H new HETATM 0 HO4 NAG A 300 3.195 -18.157 0.659 1.00 0.00 H new HETATM 0 HO3 NAG A 300 3.795 -19.975 2.977 1.00 0.00 H new HETATM 0 HN2 NAG A 300 6.786 -18.883 5.814 1.00 0.00 H new HETATM 0 H83 NAG A 300 9.162 -19.784 6.184 1.00 0.00 H new HETATM 0 H82 NAG A 300 8.018 -21.128 5.953 1.00 0.00 H new HETATM 0 H81 NAG A 300 9.510 -21.054 4.986 1.00 0.00 H new HETATM 0 H62 NAG A 300 5.389 -15.135 0.101 1.00 0.00 H new HETATM 0 H61 NAG A 300 4.213 -16.385 -0.258 1.00 0.00 H new HETATM 0 H5 NAG A 300 6.207 -17.334 0.798 1.00 0.00 H new HETATM 0 H4 NAG A 300 3.809 -17.434 2.641 1.00 0.00 H new HETATM 0 H3 NAG A 300 6.129 -19.376 2.305 1.00 0.00 H new HETATM 0 H2 NAG A 300 5.415 -17.546 4.613 1.00 0.00 H new