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 1 CYS N :NH3+ -117:sc= 0.28 (180deg=0) USER MOD Set 1.2: A 300 NAG O6 : rot 30:sc= 0.264 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0.0642 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 169:sc= -0.112 (180deg=-0.265) 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 17 HIS : no HD1:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 18 LYS NZ :NH3+ 176:sc= -0.0195 (180deg=-0.0228) USER MOD Single : A 20 GLN : amide:sc= -1.25 X(o=-1.3,f=-1.3) 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 109:sc= 0.682 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 300 NAG O3 : rot 148:sc= 0.00278 USER MOD Single : A 300 NAG O4 : rot 160:sc= 0.00299 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.890 -15.257 7.345 1.00 0.00 N ATOM 2 CA CYS A 1 4.287 -14.858 7.588 1.00 0.00 C ATOM 3 C CYS A 1 5.002 -15.846 8.507 1.00 0.00 C ATOM 4 O CYS A 1 5.144 -15.599 9.704 1.00 0.00 O ATOM 5 CB CYS A 1 4.365 -13.431 8.141 1.00 0.00 C ATOM 6 SG CYS A 1 3.978 -12.129 6.941 1.00 0.00 S ATOM 0 H1 CYS A 1 2.757 -15.457 6.333 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.671 -16.110 7.898 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.254 -14.486 7.632 1.00 0.00 H new ATOM 0 HA CYS A 1 4.803 -14.874 6.628 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.679 -13.345 8.984 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.369 -13.261 8.529 1.00 0.00 H new ATOM 13 N SER A 2 5.489 -16.950 7.927 1.00 0.00 N ATOM 14 CA SER A 2 6.416 -17.853 8.593 1.00 0.00 C ATOM 15 C SER A 2 7.763 -17.144 8.742 1.00 0.00 C ATOM 16 O SER A 2 8.298 -17.043 9.844 1.00 0.00 O ATOM 17 CB SER A 2 6.544 -19.146 7.780 1.00 0.00 C ATOM 18 OG SER A 2 7.445 -20.031 8.411 1.00 0.00 O ATOM 0 H SER A 2 5.246 -17.237 6.979 1.00 0.00 H new ATOM 0 HA SER A 2 6.052 -18.121 9.585 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.567 -19.620 7.680 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.892 -18.918 6.773 1.00 0.00 H new ATOM 0 HG SER A 2 7.518 -20.854 7.884 1.00 0.00 H new ATOM 24 N ASN A 3 8.277 -16.623 7.621 1.00 0.00 N ATOM 25 CA ASN A 3 9.479 -15.805 7.555 1.00 0.00 C ATOM 26 C ASN A 3 9.175 -14.353 7.941 1.00 0.00 C ATOM 27 O ASN A 3 8.027 -13.996 8.205 1.00 0.00 O ATOM 28 CB ASN A 3 10.075 -15.888 6.141 1.00 0.00 C ATOM 29 CG ASN A 3 9.211 -15.180 5.099 1.00 0.00 C ATOM 30 OD1 ASN A 3 9.510 -14.049 4.722 1.00 0.00 O ATOM 31 ND2 ASN A 3 8.157 -15.862 4.635 1.00 0.00 N ATOM 0 H ASN A 3 7.847 -16.769 6.707 1.00 0.00 H new ATOM 0 HA ASN A 3 10.209 -16.185 8.270 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.071 -15.445 6.144 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.192 -16.935 5.861 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.960 -16.799 4.988 1.00 0.00 H new ATOM 37 N LEU A 4 10.222 -13.519 7.950 1.00 0.00 N ATOM 38 CA LEU A 4 10.146 -12.095 8.234 1.00 0.00 C ATOM 39 C LEU A 4 11.106 -11.340 7.309 1.00 0.00 C ATOM 40 O LEU A 4 11.957 -10.581 7.771 1.00 0.00 O ATOM 41 CB LEU A 4 10.395 -11.827 9.729 1.00 0.00 C ATOM 42 CG LEU A 4 11.717 -12.400 10.282 1.00 0.00 C ATOM 43 CD1 LEU A 4 12.255 -11.476 11.381 1.00 0.00 C ATOM 44 CD2 LEU A 4 11.532 -13.804 10.875 1.00 0.00 C ATOM 0 H LEU A 4 11.172 -13.834 7.753 1.00 0.00 H new ATOM 0 HA LEU A 4 9.143 -11.722 8.028 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.385 -10.750 9.896 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.567 -12.246 10.301 1.00 0.00 H new ATOM 0 HG LEU A 4 12.417 -12.466 9.449 1.00 0.00 H new ATOM 0 HD11 LEU A 4 13.189 -11.881 11.772 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.435 -10.484 10.967 1.00 0.00 H new ATOM 0 HD13 LEU A 4 11.525 -11.406 12.187 1.00 0.00 H new ATOM 0 HD21 LEU A 4 12.488 -14.168 11.252 1.00 0.00 H new ATOM 0 HD22 LEU A 4 10.812 -13.762 11.692 1.00 0.00 H new ATOM 0 HD23 LEU A 4 11.165 -14.480 10.102 1.00 0.00 H new ATOM 56 N SER A 5 10.956 -11.548 5.994 1.00 0.00 N ATOM 57 CA SER A 5 11.802 -10.942 4.973 1.00 0.00 C ATOM 58 C SER A 5 11.005 -10.765 3.680 1.00 0.00 C ATOM 59 O SER A 5 10.732 -9.637 3.276 1.00 0.00 O ATOM 60 CB SER A 5 13.077 -11.777 4.782 1.00 0.00 C ATOM 61 OG SER A 5 12.788 -13.137 4.525 1.00 0.00 O ATOM 0 H SER A 5 10.230 -12.153 5.610 1.00 0.00 H new ATOM 0 HA SER A 5 12.121 -9.949 5.290 1.00 0.00 H new ATOM 0 HB2 SER A 5 13.658 -11.368 3.955 1.00 0.00 H new ATOM 0 HB3 SER A 5 13.697 -11.701 5.675 1.00 0.00 H new ATOM 0 HG SER A 5 13.625 -13.633 4.408 1.00 0.00 H new ATOM 67 N THR A 6 10.605 -11.875 3.052 1.00 0.00 N ATOM 68 CA THR A 6 9.696 -11.880 1.914 1.00 0.00 C ATOM 69 C THR A 6 8.302 -11.438 2.375 1.00 0.00 C ATOM 70 O THR A 6 7.618 -10.718 1.651 1.00 0.00 O ATOM 71 CB THR A 6 9.692 -13.276 1.277 1.00 0.00 C ATOM 72 OG1 THR A 6 11.001 -13.608 0.863 1.00 0.00 O ATOM 73 CG2 THR A 6 8.754 -13.356 0.069 1.00 0.00 C ATOM 0 H THR A 6 10.912 -12.808 3.329 1.00 0.00 H new ATOM 0 HA THR A 6 10.025 -11.174 1.152 1.00 0.00 H new ATOM 0 HB THR A 6 9.334 -13.979 2.030 1.00 0.00 H new ATOM 0 HG1 THR A 6 10.999 -14.500 0.458 1.00 0.00 H new ATOM 0 HG21 THR A 6 8.784 -14.362 -0.349 1.00 0.00 H new ATOM 0 HG22 THR A 6 7.736 -13.124 0.383 1.00 0.00 H new ATOM 0 HG23 THR A 6 9.073 -12.639 -0.688 1.00 0.00 H new ATOM 81 N CYS A 7 7.915 -11.829 3.598 1.00 0.00 N ATOM 82 CA CYS A 7 6.769 -11.297 4.321 1.00 0.00 C ATOM 83 C CYS A 7 6.820 -9.768 4.350 1.00 0.00 C ATOM 84 O CYS A 7 5.868 -9.117 3.930 1.00 0.00 O ATOM 85 CB CYS A 7 6.781 -11.852 5.751 1.00 0.00 C ATOM 86 SG CYS A 7 5.679 -11.006 6.923 1.00 0.00 S ATOM 0 H CYS A 7 8.413 -12.549 4.122 1.00 0.00 H new ATOM 0 HA CYS A 7 5.851 -11.599 3.817 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.506 -12.906 5.716 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.800 -11.801 6.134 1.00 0.00 H new ATOM 91 N VAL A 8 7.923 -9.207 4.866 1.00 0.00 N ATOM 92 CA VAL A 8 8.086 -7.775 5.080 1.00 0.00 C ATOM 93 C VAL A 8 7.982 -7.020 3.753 1.00 0.00 C ATOM 94 O VAL A 8 7.198 -6.080 3.648 1.00 0.00 O ATOM 95 CB VAL A 8 9.412 -7.500 5.813 1.00 0.00 C ATOM 96 CG1 VAL A 8 9.665 -5.994 5.965 1.00 0.00 C ATOM 97 CG2 VAL A 8 9.394 -8.136 7.210 1.00 0.00 C ATOM 0 H VAL A 8 8.737 -9.752 5.149 1.00 0.00 H new ATOM 0 HA VAL A 8 7.281 -7.408 5.716 1.00 0.00 H new ATOM 0 HB VAL A 8 10.210 -7.938 5.212 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.609 -5.834 6.486 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.712 -5.532 4.979 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.854 -5.545 6.538 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.338 -7.932 7.715 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.574 -7.715 7.791 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.257 -9.213 7.118 1.00 0.00 H new ATOM 107 N LEU A 9 8.746 -7.445 2.740 1.00 0.00 N ATOM 108 CA LEU A 9 8.699 -6.880 1.396 1.00 0.00 C ATOM 109 C LEU A 9 7.283 -6.952 0.815 1.00 0.00 C ATOM 110 O LEU A 9 6.832 -5.997 0.186 1.00 0.00 O ATOM 111 CB LEU A 9 9.695 -7.615 0.488 1.00 0.00 C ATOM 112 CG LEU A 9 11.166 -7.362 0.865 1.00 0.00 C ATOM 113 CD1 LEU A 9 12.055 -8.384 0.150 1.00 0.00 C ATOM 114 CD2 LEU A 9 11.618 -5.947 0.480 1.00 0.00 C ATOM 0 H LEU A 9 9.422 -8.202 2.837 1.00 0.00 H new ATOM 0 HA LEU A 9 8.979 -5.828 1.453 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.495 -8.686 0.533 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.533 -7.303 -0.544 1.00 0.00 H new ATOM 0 HG LEU A 9 11.257 -7.464 1.946 1.00 0.00 H new ATOM 0 HD11 LEU A 9 13.098 -8.208 0.415 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.769 -9.391 0.454 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.932 -8.282 -0.928 1.00 0.00 H new ATOM 0 HD21 LEU A 9 12.662 -5.809 0.763 1.00 0.00 H new ATOM 0 HD22 LEU A 9 11.513 -5.812 -0.596 1.00 0.00 H new ATOM 0 HD23 LEU A 9 11.001 -5.214 1.000 1.00 0.00 H new ATOM 126 N GLY A 10 6.581 -8.069 1.045 1.00 0.00 N ATOM 127 CA GLY A 10 5.207 -8.275 0.617 1.00 0.00 C ATOM 128 C GLY A 10 4.257 -7.247 1.232 1.00 0.00 C ATOM 129 O GLY A 10 3.436 -6.673 0.522 1.00 0.00 O ATOM 0 H GLY A 10 6.969 -8.868 1.546 1.00 0.00 H new ATOM 0 HA2 GLY A 10 5.153 -8.215 -0.470 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.886 -9.278 0.897 1.00 0.00 H new ATOM 133 N LYS A 11 4.371 -7.016 2.547 1.00 0.00 N ATOM 134 CA LYS A 11 3.532 -6.083 3.289 1.00 0.00 C ATOM 135 C LYS A 11 3.785 -4.637 2.851 1.00 0.00 C ATOM 136 O LYS A 11 2.834 -3.871 2.712 1.00 0.00 O ATOM 137 CB LYS A 11 3.773 -6.245 4.798 1.00 0.00 C ATOM 138 CG LYS A 11 3.229 -7.574 5.350 1.00 0.00 C ATOM 139 CD LYS A 11 1.703 -7.598 5.538 1.00 0.00 C ATOM 140 CE LYS A 11 1.253 -7.176 6.944 1.00 0.00 C ATOM 141 NZ LYS A 11 1.578 -5.773 7.249 1.00 0.00 N ATOM 0 H LYS A 11 5.064 -7.485 3.130 1.00 0.00 H new ATOM 0 HA LYS A 11 2.489 -6.314 3.072 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.843 -6.184 4.999 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.302 -5.417 5.327 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.514 -8.380 4.673 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.706 -7.779 6.309 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.244 -6.936 4.804 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.335 -8.604 5.334 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.177 -7.323 7.036 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.727 -7.823 7.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.094 -5.487 8.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.606 -5.674 7.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.264 -5.166 6.465 1.00 0.00 H new ATOM 155 N LEU A 12 5.052 -4.264 2.630 1.00 0.00 N ATOM 156 CA LEU A 12 5.429 -2.936 2.158 1.00 0.00 C ATOM 157 C LEU A 12 4.885 -2.687 0.751 1.00 0.00 C ATOM 158 O LEU A 12 4.345 -1.616 0.485 1.00 0.00 O ATOM 159 CB LEU A 12 6.956 -2.781 2.179 1.00 0.00 C ATOM 160 CG LEU A 12 7.545 -2.767 3.600 1.00 0.00 C ATOM 161 CD1 LEU A 12 9.066 -2.937 3.519 1.00 0.00 C ATOM 162 CD2 LEU A 12 7.225 -1.464 4.343 1.00 0.00 C ATOM 0 H LEU A 12 5.848 -4.885 2.777 1.00 0.00 H new ATOM 0 HA LEU A 12 4.992 -2.194 2.827 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.405 -3.598 1.615 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.228 -1.856 1.671 1.00 0.00 H new ATOM 0 HG LEU A 12 7.093 -3.589 4.155 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.487 -2.928 4.524 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.301 -3.886 3.036 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.493 -2.119 2.939 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.660 -1.498 5.342 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.643 -0.620 3.794 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.144 -1.346 4.422 1.00 0.00 H new ATOM 174 N SER A 13 5.020 -3.676 -0.142 1.00 0.00 N ATOM 175 CA SER A 13 4.512 -3.611 -1.507 1.00 0.00 C ATOM 176 C SER A 13 2.985 -3.476 -1.518 1.00 0.00 C ATOM 177 O SER A 13 2.445 -2.657 -2.260 1.00 0.00 O ATOM 178 CB SER A 13 4.965 -4.854 -2.280 1.00 0.00 C ATOM 179 OG SER A 13 4.518 -4.785 -3.617 1.00 0.00 O ATOM 0 H SER A 13 5.493 -4.554 0.072 1.00 0.00 H new ATOM 0 HA SER A 13 4.918 -2.726 -1.997 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.052 -4.930 -2.256 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.571 -5.752 -1.803 1.00 0.00 H new ATOM 0 HG SER A 13 4.814 -5.583 -4.103 1.00 0.00 H new ATOM 185 N GLN A 14 2.300 -4.274 -0.688 1.00 0.00 N ATOM 186 CA GLN A 14 0.853 -4.252 -0.532 1.00 0.00 C ATOM 187 C GLN A 14 0.386 -2.871 -0.070 1.00 0.00 C ATOM 188 O GLN A 14 -0.533 -2.311 -0.660 1.00 0.00 O ATOM 189 CB GLN A 14 0.435 -5.350 0.455 1.00 0.00 C ATOM 190 CG GLN A 14 -1.085 -5.419 0.641 1.00 0.00 C ATOM 191 CD GLN A 14 -1.466 -6.523 1.624 1.00 0.00 C ATOM 192 OE1 GLN A 14 -1.835 -6.244 2.763 1.00 0.00 O ATOM 193 NE2 GLN A 14 -1.377 -7.782 1.185 1.00 0.00 N ATOM 0 H GLN A 14 2.755 -4.968 -0.095 1.00 0.00 H new ATOM 0 HA GLN A 14 0.376 -4.449 -1.492 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.799 -6.314 0.098 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.909 -5.168 1.420 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.454 -4.460 1.004 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.565 -5.602 -0.321 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.066 -7.969 0.232 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.620 -8.556 1.803 1.00 0.00 H new ATOM 202 N GLU A 15 1.025 -2.328 0.973 1.00 0.00 N ATOM 203 CA GLU A 15 0.729 -1.013 1.525 1.00 0.00 C ATOM 204 C GLU A 15 0.925 0.082 0.476 1.00 0.00 C ATOM 205 O GLU A 15 0.073 0.956 0.337 1.00 0.00 O ATOM 206 CB GLU A 15 1.611 -0.773 2.757 1.00 0.00 C ATOM 207 CG GLU A 15 1.374 0.615 3.362 1.00 0.00 C ATOM 208 CD GLU A 15 2.138 0.780 4.672 1.00 0.00 C ATOM 209 OE1 GLU A 15 3.377 0.925 4.593 1.00 0.00 O ATOM 210 OE2 GLU A 15 1.471 0.754 5.730 1.00 0.00 O ATOM 0 H GLU A 15 1.780 -2.807 1.464 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.318 -0.978 1.827 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.405 -1.537 3.507 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.660 -0.875 2.479 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.689 1.382 2.655 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.308 0.762 3.538 1.00 0.00 H new ATOM 217 N LEU A 16 2.047 0.038 -0.253 1.00 0.00 N ATOM 218 CA LEU A 16 2.398 1.024 -1.261 1.00 0.00 C ATOM 219 C LEU A 16 1.342 1.062 -2.368 1.00 0.00 C ATOM 220 O LEU A 16 0.886 2.139 -2.742 1.00 0.00 O ATOM 221 CB LEU A 16 3.798 0.700 -1.805 1.00 0.00 C ATOM 222 CG LEU A 16 4.273 1.641 -2.923 1.00 0.00 C ATOM 223 CD1 LEU A 16 4.356 3.097 -2.452 1.00 0.00 C ATOM 224 CD2 LEU A 16 5.652 1.186 -3.410 1.00 0.00 C ATOM 0 H LEU A 16 2.743 -0.700 -0.151 1.00 0.00 H new ATOM 0 HA LEU A 16 2.422 2.020 -0.819 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.513 0.740 -0.983 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.802 -0.323 -2.181 1.00 0.00 H new ATOM 0 HG LEU A 16 3.544 1.595 -3.732 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.696 3.727 -3.274 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.371 3.430 -2.123 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.060 3.172 -1.623 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.995 1.850 -4.204 1.00 0.00 H new ATOM 0 HD22 LEU A 16 6.359 1.216 -2.581 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.585 0.168 -3.793 1.00 0.00 H new ATOM 236 N HIS A 17 0.944 -0.111 -2.875 1.00 0.00 N ATOM 237 CA HIS A 17 -0.081 -0.243 -3.901 1.00 0.00 C ATOM 238 C HIS A 17 -1.449 0.225 -3.393 1.00 0.00 C ATOM 239 O HIS A 17 -2.155 0.940 -4.101 1.00 0.00 O ATOM 240 CB HIS A 17 -0.136 -1.704 -4.362 1.00 0.00 C ATOM 241 CG HIS A 17 -1.197 -1.956 -5.402 1.00 0.00 C ATOM 242 ND1 HIS A 17 -2.471 -2.394 -5.073 1.00 0.00 N ATOM 243 CD2 HIS A 17 -1.205 -1.806 -6.768 1.00 0.00 C ATOM 244 CE1 HIS A 17 -3.167 -2.487 -6.218 1.00 0.00 C ATOM 245 NE2 HIS A 17 -2.450 -2.143 -7.290 1.00 0.00 N ATOM 0 H HIS A 17 1.335 -1.004 -2.575 1.00 0.00 H new ATOM 0 HA HIS A 17 0.177 0.396 -4.745 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.836 -1.988 -4.766 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.322 -2.344 -3.500 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -0.362 -1.473 -7.355 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -4.198 -2.806 -6.266 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -2.746 -2.130 -8.266 1.00 0.00 H new ATOM 253 N LYS A 18 -1.823 -0.198 -2.179 1.00 0.00 N ATOM 254 CA LYS A 18 -3.114 0.080 -1.568 1.00 0.00 C ATOM 255 C LYS A 18 -3.315 1.584 -1.372 1.00 0.00 C ATOM 256 O LYS A 18 -4.296 2.140 -1.863 1.00 0.00 O ATOM 257 CB LYS A 18 -3.214 -0.689 -0.244 1.00 0.00 C ATOM 258 CG LYS A 18 -4.528 -0.413 0.497 1.00 0.00 C ATOM 259 CD LYS A 18 -4.734 -1.371 1.680 1.00 0.00 C ATOM 260 CE LYS A 18 -3.582 -1.373 2.693 1.00 0.00 C ATOM 261 NZ LYS A 18 -3.296 -0.025 3.214 1.00 0.00 N ATOM 0 H LYS A 18 -1.213 -0.759 -1.584 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.913 -0.256 -2.229 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.129 -1.758 -0.441 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.375 -0.415 0.396 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.531 0.615 0.858 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.363 -0.509 -0.197 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.656 -1.102 2.195 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.867 -2.382 1.296 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.831 -2.036 3.522 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.686 -1.776 2.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.558 -0.084 3.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.968 0.585 2.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.161 0.378 3.628 1.00 0.00 H new ATOM 275 N LEU A 19 -2.389 2.234 -0.656 1.00 0.00 N ATOM 276 CA LEU A 19 -2.455 3.658 -0.368 1.00 0.00 C ATOM 277 C LEU A 19 -2.141 4.452 -1.635 1.00 0.00 C ATOM 278 O LEU A 19 -3.034 5.105 -2.172 1.00 0.00 O ATOM 279 CB LEU A 19 -1.503 4.013 0.783 1.00 0.00 C ATOM 280 CG LEU A 19 -1.776 3.252 2.091 1.00 0.00 C ATOM 281 CD1 LEU A 19 -0.750 3.689 3.143 1.00 0.00 C ATOM 282 CD2 LEU A 19 -3.190 3.503 2.630 1.00 0.00 C ATOM 0 H LEU A 19 -1.569 1.775 -0.260 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.463 3.922 -0.047 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.479 3.812 0.467 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.572 5.083 0.978 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.691 2.186 1.880 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.935 3.155 4.075 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.255 3.462 2.788 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.840 4.762 3.315 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.332 2.943 3.554 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.321 4.567 2.827 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.924 3.178 1.892 1.00 0.00 H new ATOM 294 N GLN A 20 -0.889 4.372 -2.108 1.00 0.00 N ATOM 295 CA GLN A 20 -0.381 4.985 -3.333 1.00 0.00 C ATOM 296 C GLN A 20 -0.248 6.505 -3.203 1.00 0.00 C ATOM 297 O GLN A 20 0.864 7.027 -3.264 1.00 0.00 O ATOM 298 CB GLN A 20 -1.191 4.520 -4.557 1.00 0.00 C ATOM 299 CG GLN A 20 -0.533 4.884 -5.895 1.00 0.00 C ATOM 300 CD GLN A 20 -0.623 6.374 -6.224 1.00 0.00 C ATOM 301 OE1 GLN A 20 -1.704 6.958 -6.186 1.00 0.00 O ATOM 302 NE2 GLN A 20 0.515 6.993 -6.548 1.00 0.00 N ATOM 0 H GLN A 20 -0.167 3.847 -1.614 1.00 0.00 H new ATOM 0 HA GLN A 20 0.638 4.634 -3.499 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -1.323 3.439 -4.507 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.185 4.965 -4.516 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.515 4.587 -5.870 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -1.007 4.313 -6.693 1.00 0.00 H new ATOM 0 HE21 GLN A 20 1.391 6.472 -6.568 1.00 0.00 H new ATOM 0 HE22 GLN A 20 0.508 7.987 -6.776 1.00 0.00 H new ATOM 311 N THR A 21 -1.370 7.217 -3.042 1.00 0.00 N ATOM 312 CA THR A 21 -1.400 8.671 -2.964 1.00 0.00 C ATOM 313 C THR A 21 -0.685 9.186 -1.710 1.00 0.00 C ATOM 314 O THR A 21 0.060 10.161 -1.796 1.00 0.00 O ATOM 315 CB THR A 21 -2.847 9.181 -3.079 1.00 0.00 C ATOM 316 OG1 THR A 21 -2.841 10.588 -3.201 1.00 0.00 O ATOM 317 CG2 THR A 21 -3.747 8.787 -1.902 1.00 0.00 C ATOM 0 H THR A 21 -2.292 6.788 -2.962 1.00 0.00 H new ATOM 0 HA THR A 21 -0.844 9.076 -3.810 1.00 0.00 H new ATOM 0 HB THR A 21 -3.266 8.703 -3.965 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.762 10.914 -3.276 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.749 9.185 -2.061 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.796 7.701 -1.829 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.337 9.195 -0.978 1.00 0.00 H new ATOM 325 N TYR A 22 -0.899 8.536 -0.557 1.00 0.00 N ATOM 326 CA TYR A 22 -0.286 8.928 0.705 1.00 0.00 C ATOM 327 C TYR A 22 1.239 8.734 0.692 1.00 0.00 C ATOM 328 O TYR A 22 1.949 9.721 0.879 1.00 0.00 O ATOM 329 CB TYR A 22 -0.983 8.244 1.888 1.00 0.00 C ATOM 330 CG TYR A 22 -0.389 8.607 3.236 1.00 0.00 C ATOM 331 CD1 TYR A 22 -0.678 9.856 3.815 1.00 0.00 C ATOM 332 CD2 TYR A 22 0.503 7.729 3.882 1.00 0.00 C ATOM 333 CE1 TYR A 22 -0.089 10.222 5.038 1.00 0.00 C ATOM 334 CE2 TYR A 22 1.092 8.095 5.104 1.00 0.00 C ATOM 335 CZ TYR A 22 0.797 9.341 5.683 1.00 0.00 C ATOM 336 OH TYR A 22 1.372 9.694 6.870 1.00 0.00 O ATOM 0 H TYR A 22 -1.507 7.720 -0.481 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.435 10.000 0.837 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.039 8.513 1.882 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -0.929 7.163 1.756 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.354 10.536 3.318 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.735 6.773 3.437 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.317 11.180 5.482 1.00 0.00 H new ATOM 0 HE2 TYR A 22 1.772 7.418 5.599 1.00 0.00 H new ATOM 0 HH TYR A 22 1.956 8.970 7.179 1.00 0.00 H new ATOM 346 N PRO A 23 1.779 7.519 0.468 1.00 0.00 N ATOM 347 CA PRO A 23 3.218 7.306 0.385 1.00 0.00 C ATOM 348 C PRO A 23 3.794 7.934 -0.887 1.00 0.00 C ATOM 349 O PRO A 23 3.066 8.210 -1.840 1.00 0.00 O ATOM 350 CB PRO A 23 3.409 5.787 0.379 1.00 0.00 C ATOM 351 CG PRO A 23 2.128 5.295 -0.289 1.00 0.00 C ATOM 352 CD PRO A 23 1.087 6.253 0.282 1.00 0.00 C ATOM 0 HA PRO A 23 3.740 7.774 1.220 1.00 0.00 H new ATOM 0 HB2 PRO A 23 4.297 5.492 -0.180 1.00 0.00 H new ATOM 0 HB3 PRO A 23 3.520 5.388 1.387 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.185 5.355 -1.376 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.909 4.257 -0.038 1.00 0.00 H new ATOM 0 HD2 PRO A 23 0.242 6.364 -0.398 1.00 0.00 H new ATOM 0 HD3 PRO A 23 0.689 5.882 1.226 1.00 0.00 H new ATOM 360 N ARG A 24 5.115 8.152 -0.892 1.00 0.00 N ATOM 361 CA ARG A 24 5.834 8.703 -2.030 1.00 0.00 C ATOM 362 C ARG A 24 6.088 7.590 -3.047 1.00 0.00 C ATOM 363 O ARG A 24 7.134 6.944 -3.015 1.00 0.00 O ATOM 364 CB ARG A 24 7.143 9.357 -1.566 1.00 0.00 C ATOM 365 CG ARG A 24 6.879 10.551 -0.640 1.00 0.00 C ATOM 366 CD ARG A 24 8.177 11.254 -0.226 1.00 0.00 C ATOM 367 NE ARG A 24 8.819 11.935 -1.361 1.00 0.00 N ATOM 368 CZ ARG A 24 9.859 11.482 -2.085 1.00 0.00 C ATOM 369 NH1 ARG A 24 10.441 10.302 -1.828 1.00 0.00 N ATOM 370 NH2 ARG A 24 10.323 12.229 -3.096 1.00 0.00 N ATOM 0 H ARG A 24 5.715 7.946 -0.093 1.00 0.00 H new ATOM 0 HA ARG A 24 5.236 9.479 -2.508 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.754 8.620 -1.045 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.713 9.688 -2.434 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.226 11.263 -1.144 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.352 10.210 0.251 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.962 11.980 0.558 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.867 10.523 0.196 1.00 0.00 H new ATOM 0 HE ARG A 24 8.437 12.843 -1.626 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.097 9.719 -1.065 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.228 9.987 -2.396 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.889 13.127 -3.308 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.111 11.899 -3.654 1.00 0.00 H new ATOM 384 N THR A 25 5.123 7.377 -3.951 1.00 0.00 N ATOM 385 CA THR A 25 5.227 6.416 -5.040 1.00 0.00 C ATOM 386 C THR A 25 6.073 7.044 -6.150 1.00 0.00 C ATOM 387 O THR A 25 5.544 7.580 -7.124 1.00 0.00 O ATOM 388 CB THR A 25 3.820 6.016 -5.513 1.00 0.00 C ATOM 389 OG1 THR A 25 3.054 5.559 -4.417 1.00 0.00 O ATOM 390 CG2 THR A 25 3.878 4.892 -6.554 1.00 0.00 C ATOM 0 H THR A 25 4.236 7.880 -3.940 1.00 0.00 H new ATOM 0 HA THR A 25 5.718 5.498 -4.717 1.00 0.00 H new ATOM 0 HB THR A 25 3.364 6.899 -5.961 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.367 6.223 -4.198 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.866 4.633 -6.867 1.00 0.00 H new ATOM 0 HG22 THR A 25 4.451 5.226 -7.419 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.358 4.016 -6.117 1.00 0.00 H new ATOM 398 N ASP A 26 7.399 7.000 -5.975 1.00 0.00 N ATOM 399 CA ASP A 26 8.354 7.663 -6.848 1.00 0.00 C ATOM 400 C ASP A 26 8.570 6.843 -8.119 1.00 0.00 C ATOM 401 O ASP A 26 8.787 5.634 -8.048 1.00 0.00 O ATOM 402 CB ASP A 26 9.678 7.864 -6.103 1.00 0.00 C ATOM 403 CG ASP A 26 9.493 8.650 -4.808 1.00 0.00 C ATOM 404 OD1 ASP A 26 9.055 9.817 -4.905 1.00 0.00 O ATOM 405 OD2 ASP A 26 9.799 8.071 -3.744 1.00 0.00 O ATOM 0 H ASP A 26 7.838 6.492 -5.207 1.00 0.00 H new ATOM 0 HA ASP A 26 7.960 8.638 -7.136 1.00 0.00 H new ATOM 0 HB2 ASP A 26 10.118 6.893 -5.878 1.00 0.00 H new ATOM 0 HB3 ASP A 26 10.381 8.390 -6.749 1.00 0.00 H new ATOM 410 N VAL A 27 8.526 7.514 -9.277 1.00 0.00 N ATOM 411 CA VAL A 27 8.822 6.917 -10.572 1.00 0.00 C ATOM 412 C VAL A 27 10.287 6.475 -10.588 1.00 0.00 C ATOM 413 O VAL A 27 10.574 5.301 -10.819 1.00 0.00 O ATOM 414 CB VAL A 27 8.502 7.915 -11.700 1.00 0.00 C ATOM 415 CG1 VAL A 27 8.829 7.315 -13.074 1.00 0.00 C ATOM 416 CG2 VAL A 27 7.019 8.312 -11.675 1.00 0.00 C ATOM 0 H VAL A 27 8.279 8.502 -9.334 1.00 0.00 H new ATOM 0 HA VAL A 27 8.198 6.039 -10.739 1.00 0.00 H new ATOM 0 HB VAL A 27 9.119 8.798 -11.534 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.594 8.040 -13.853 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.889 7.065 -13.119 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.237 6.413 -13.227 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.818 9.018 -12.481 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.402 7.423 -11.808 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.783 8.777 -10.718 1.00 0.00 H new ATOM 426 N GLY A 28 11.204 7.410 -10.305 1.00 0.00 N ATOM 427 CA GLY A 28 12.619 7.126 -10.128 1.00 0.00 C ATOM 428 C GLY A 28 12.907 6.656 -8.701 1.00 0.00 C ATOM 429 O GLY A 28 11.995 6.511 -7.888 1.00 0.00 O ATOM 0 H GLY A 28 10.972 8.397 -10.193 1.00 0.00 H new ATOM 0 HA2 GLY A 28 12.932 6.360 -10.838 1.00 0.00 H new ATOM 0 HA3 GLY A 28 13.203 8.020 -10.346 1.00 0.00 H new ATOM 433 N ALA A 29 14.190 6.421 -8.402 1.00 0.00 N ATOM 434 CA ALA A 29 14.646 5.970 -7.096 1.00 0.00 C ATOM 435 C ALA A 29 14.716 7.158 -6.134 1.00 0.00 C ATOM 436 O ALA A 29 15.684 7.916 -6.158 1.00 0.00 O ATOM 437 CB ALA A 29 16.008 5.285 -7.243 1.00 0.00 C ATOM 0 H ALA A 29 14.946 6.543 -9.075 1.00 0.00 H new ATOM 0 HA ALA A 29 13.943 5.247 -6.683 1.00 0.00 H new ATOM 0 HB1 ALA A 29 16.352 4.946 -6.266 1.00 0.00 H new ATOM 0 HB2 ALA A 29 15.915 4.429 -7.912 1.00 0.00 H new ATOM 0 HB3 ALA A 29 16.728 5.992 -7.656 1.00 0.00 H new ATOM 443 N GLY A 30 13.682 7.321 -5.296 1.00 0.00 N ATOM 444 CA GLY A 30 13.598 8.393 -4.313 1.00 0.00 C ATOM 445 C GLY A 30 13.027 9.664 -4.936 1.00 0.00 C ATOM 446 O GLY A 30 12.047 10.211 -4.436 1.00 0.00 O ATOM 0 H GLY A 30 12.873 6.700 -5.288 1.00 0.00 H new ATOM 0 HA2 GLY A 30 12.970 8.078 -3.480 1.00 0.00 H new ATOM 0 HA3 GLY A 30 14.589 8.597 -3.906 1.00 0.00 H new ATOM 450 N THR A 31 13.642 10.129 -6.030 1.00 0.00 N ATOM 451 CA THR A 31 13.163 11.255 -6.816 1.00 0.00 C ATOM 452 C THR A 31 12.025 10.760 -7.718 1.00 0.00 C ATOM 453 O THR A 31 12.204 9.747 -8.392 1.00 0.00 O ATOM 454 CB THR A 31 14.326 11.815 -7.652 1.00 0.00 C ATOM 455 OG1 THR A 31 15.385 12.200 -6.800 1.00 0.00 O ATOM 456 CG2 THR A 31 13.900 13.032 -8.480 1.00 0.00 C ATOM 0 H THR A 31 14.502 9.720 -6.394 1.00 0.00 H new ATOM 0 HA THR A 31 12.789 12.052 -6.173 1.00 0.00 H new ATOM 0 HB THR A 31 14.646 11.026 -8.333 1.00 0.00 H new ATOM 0 HG1 THR A 31 16.124 12.555 -7.337 1.00 0.00 H new ATOM 0 HG21 THR A 31 14.751 13.396 -9.056 1.00 0.00 H new ATOM 0 HG22 THR A 31 13.097 12.746 -9.160 1.00 0.00 H new ATOM 0 HG23 THR A 31 13.548 13.820 -7.814 1.00 0.00 H new ATOM 464 N PRO A 32 10.865 11.440 -7.757 1.00 0.00 N ATOM 465 CA PRO A 32 9.735 11.053 -8.588 1.00 0.00 C ATOM 466 C PRO A 32 9.961 11.500 -10.038 1.00 0.00 C ATOM 467 O PRO A 32 9.312 12.422 -10.528 1.00 0.00 O ATOM 468 CB PRO A 32 8.522 11.728 -7.938 1.00 0.00 C ATOM 469 CG PRO A 32 9.117 13.018 -7.376 1.00 0.00 C ATOM 470 CD PRO A 32 10.513 12.583 -6.929 1.00 0.00 C ATOM 0 HA PRO A 32 9.592 9.974 -8.642 1.00 0.00 H new ATOM 0 HB2 PRO A 32 7.733 11.928 -8.663 1.00 0.00 H new ATOM 0 HB3 PRO A 32 8.085 11.109 -7.155 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.161 13.805 -8.129 1.00 0.00 H new ATOM 0 HG3 PRO A 32 8.529 13.406 -6.544 1.00 0.00 H new ATOM 0 HD2 PRO A 32 11.232 13.392 -7.056 1.00 0.00 H new ATOM 0 HD3 PRO A 32 10.518 12.315 -5.873 1.00 0.00 H new HETATM 478 N NH2 A 33 10.887 10.838 -10.737 1.00 0.00 N TER 481 NH2 A 33 HETATM 482 C1 NAG A 300 7.297 -15.410 3.557 1.00 0.00 C HETATM 483 C2 NAG A 300 7.305 -16.440 2.419 1.00 0.00 C HETATM 484 C3 NAG A 300 6.321 -16.034 1.324 1.00 0.00 C HETATM 485 C4 NAG A 300 4.938 -15.793 1.919 1.00 0.00 C HETATM 486 C5 NAG A 300 5.025 -14.776 3.063 1.00 0.00 C HETATM 487 C6 NAG A 300 3.671 -14.521 3.728 1.00 0.00 C HETATM 488 C7 NAG A 300 9.552 -17.448 2.268 1.00 0.00 C HETATM 489 C8 NAG A 300 10.907 -17.400 1.570 1.00 0.00 C HETATM 490 N2 NAG A 300 8.640 -16.561 1.853 1.00 0.00 N HETATM 491 O3 NAG A 300 6.253 -17.037 0.332 1.00 0.00 O HETATM 492 O4 NAG A 300 4.060 -15.331 0.914 1.00 0.00 O HETATM 493 O5 NAG A 300 5.964 -15.233 4.046 1.00 0.00 O HETATM 494 O6 NAG A 300 3.149 -15.713 4.273 1.00 0.00 O HETATM 495 O7 NAG A 300 9.344 -18.265 3.164 1.00 0.00 O HETATM 0 HO6 NAG A 300 3.886 -16.302 4.538 1.00 0.00 H new HETATM 0 HO4 NAG A 300 3.133 -15.480 1.196 1.00 0.00 H new HETATM 0 HO3 NAG A 300 5.350 -17.060 -0.049 1.00 0.00 H new HETATM 0 HN2 NAG A 300 8.897 -15.931 1.093 1.00 0.00 H new HETATM 0 H83 NAG A 300 10.774 -17.584 0.504 1.00 0.00 H new HETATM 0 H82 NAG A 300 11.357 -16.418 1.715 1.00 0.00 H new HETATM 0 H81 NAG A 300 11.560 -18.164 1.991 1.00 0.00 H new HETATM 0 H62 NAG A 300 3.782 -13.774 4.514 1.00 0.00 H new HETATM 0 H61 NAG A 300 2.973 -14.113 2.997 1.00 0.00 H new HETATM 0 H5 NAG A 300 5.357 -13.832 2.630 1.00 0.00 H new HETATM 0 H4 NAG A 300 4.553 -16.731 2.320 1.00 0.00 H new HETATM 0 H3 NAG A 300 6.672 -15.109 0.866 1.00 0.00 H new HETATM 0 H2 NAG A 300 7.003 -17.403 2.830 1.00 0.00 H new