USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 181 hydrogens (0 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 Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -1.57 X(o=-1.6,f=-1.6!) USER MOD Single : A 15 LYS NZ :NH3+ 162:sc= -1.15 (180deg=-1.55) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N ARG A 5 -12.443 -0.285 3.849 1.00 0.00 N ATOM 69 CA ARG A 5 -11.703 0.864 3.358 1.00 0.00 C ATOM 70 C ARG A 5 -10.470 1.115 4.227 1.00 0.00 C ATOM 71 O ARG A 5 -9.437 1.563 3.734 1.00 0.00 O ATOM 72 CB ARG A 5 -12.576 2.120 3.350 1.00 0.00 C ATOM 73 CG ARG A 5 -12.765 2.649 1.927 1.00 0.00 C ATOM 74 CD ARG A 5 -13.067 4.150 1.935 1.00 0.00 C ATOM 75 NE ARG A 5 -13.954 4.493 0.801 1.00 0.00 N ATOM 76 CZ ARG A 5 -13.536 4.625 -0.465 1.00 0.00 C ATOM 77 NH1 ARG A 5 -12.244 4.442 -0.767 1.00 0.00 N ATOM 78 NH2 ARG A 5 -14.412 4.939 -1.430 1.00 0.00 N ATOM 0 HA ARG A 5 -11.392 0.644 2.337 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.548 1.894 3.790 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.117 2.890 3.970 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -11.865 2.459 1.342 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.580 2.113 1.441 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -13.541 4.429 2.876 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -12.138 4.717 1.866 1.00 0.00 H new ATOM 0 HE ARG A 5 -14.945 4.638 0.995 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -11.578 4.202 -0.033 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.926 4.543 -1.731 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -15.396 5.077 -1.200 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -14.094 5.040 -2.394 1.00 0.00 H new ATOM 89 N LEU A 6 -10.620 0.811 5.509 1.00 0.00 N ATOM 90 CA LEU A 6 -9.529 0.998 6.453 1.00 0.00 C ATOM 91 C LEU A 6 -8.504 -0.122 6.270 1.00 0.00 C ATOM 92 O LEU A 6 -7.323 0.142 6.054 1.00 0.00 O ATOM 93 CB LEU A 6 -10.071 1.110 7.880 1.00 0.00 C ATOM 94 CG LEU A 6 -10.943 2.332 8.174 1.00 0.00 C ATOM 95 CD1 LEU A 6 -11.931 2.041 9.305 1.00 0.00 C ATOM 96 CD2 LEU A 6 -10.082 3.562 8.466 1.00 0.00 C ATOM 0 H LEU A 6 -11.478 0.438 5.915 1.00 0.00 H new ATOM 0 HA LEU A 6 -9.012 1.937 6.258 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.652 0.214 8.098 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.226 1.118 8.568 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.531 2.555 7.283 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -12.539 2.926 9.494 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -12.577 1.211 9.019 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -11.382 1.778 10.209 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -10.726 4.417 8.672 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.451 3.367 9.333 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.455 3.780 7.602 1.00 0.00 H new ATOM 107 N GLY A 7 -8.992 -1.350 6.361 1.00 0.00 N ATOM 108 CA GLY A 7 -8.133 -2.511 6.210 1.00 0.00 C ATOM 109 C GLY A 7 -7.064 -2.266 5.143 1.00 0.00 C ATOM 110 O GLY A 7 -5.996 -1.733 5.441 1.00 0.00 O ATOM 0 H GLY A 7 -9.973 -1.566 6.538 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.655 -2.741 7.162 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.733 -3.379 5.936 1.00 0.00 H new ATOM 114 N ARG A 8 -7.389 -2.664 3.921 1.00 0.00 N ATOM 115 CA ARG A 8 -6.470 -2.494 2.810 1.00 0.00 C ATOM 116 C ARG A 8 -7.173 -1.799 1.641 1.00 0.00 C ATOM 117 O ARG A 8 -7.550 -2.447 0.667 1.00 0.00 O ATOM 118 CB ARG A 8 -5.921 -3.842 2.337 1.00 0.00 C ATOM 119 CG ARG A 8 -6.454 -4.984 3.204 1.00 0.00 C ATOM 120 CD ARG A 8 -5.978 -6.339 2.677 1.00 0.00 C ATOM 121 NE ARG A 8 -6.991 -7.379 2.965 1.00 0.00 N ATOM 122 CZ ARG A 8 -8.136 -7.521 2.283 1.00 0.00 C ATOM 123 NH1 ARG A 8 -8.422 -6.691 1.272 1.00 0.00 N ATOM 124 NH2 ARG A 8 -8.996 -8.493 2.615 1.00 0.00 N ATOM 0 H ARG A 8 -8.276 -3.104 3.677 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.640 -1.879 3.158 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.201 -4.008 1.297 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.832 -3.829 2.375 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.119 -4.852 4.233 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.544 -4.957 3.218 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.802 -6.279 1.603 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.029 -6.606 3.141 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.806 -8.028 3.730 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.768 -5.950 1.020 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.294 -6.800 0.754 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.779 -9.124 3.386 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.868 -8.602 2.097 1.00 0.00 H new ATOM 135 N LYS A 9 -7.326 -0.490 1.779 1.00 0.00 N ATOM 136 CA LYS A 9 -7.977 0.299 0.746 1.00 0.00 C ATOM 137 C LYS A 9 -7.302 1.670 0.658 1.00 0.00 C ATOM 138 O LYS A 9 -6.600 1.958 -0.309 1.00 0.00 O ATOM 139 CB LYS A 9 -9.484 0.370 0.999 1.00 0.00 C ATOM 140 CG LYS A 9 -10.259 0.395 -0.321 1.00 0.00 C ATOM 141 CD LYS A 9 -11.133 -0.851 -0.466 1.00 0.00 C ATOM 142 CE LYS A 9 -11.960 -0.794 -1.753 1.00 0.00 C ATOM 143 NZ LYS A 9 -12.516 -2.129 -2.072 1.00 0.00 N ATOM 0 H LYS A 9 -7.011 0.044 2.589 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.862 -0.176 -0.228 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.798 -0.488 1.593 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.718 1.262 1.580 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.882 1.288 -0.364 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.561 0.453 -1.156 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.505 -1.742 -0.472 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.797 -0.936 0.394 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -12.770 -0.074 -1.640 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.337 -0.446 -2.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -13.074 -2.072 -2.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.738 -2.807 -2.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -13.127 -2.446 -1.292 1.00 0.00 H new ATOM 153 N ILE A 10 -7.539 2.478 1.682 1.00 0.00 N ATOM 154 CA ILE A 10 -6.963 3.811 1.731 1.00 0.00 C ATOM 155 C ILE A 10 -5.436 3.702 1.753 1.00 0.00 C ATOM 156 O ILE A 10 -4.769 4.081 0.791 1.00 0.00 O ATOM 157 CB ILE A 10 -7.541 4.600 2.908 1.00 0.00 C ATOM 158 CG1 ILE A 10 -9.068 4.514 2.930 1.00 0.00 C ATOM 159 CG2 ILE A 10 -7.048 6.049 2.890 1.00 0.00 C ATOM 160 CD1 ILE A 10 -9.621 4.919 4.298 1.00 0.00 C ATOM 0 H ILE A 10 -8.122 2.235 2.483 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.229 4.375 0.837 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.181 4.148 3.832 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -9.483 5.163 2.159 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -9.382 3.497 2.693 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.473 6.588 3.736 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.960 6.064 2.959 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.359 6.528 1.962 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -10.709 4.849 4.286 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -9.223 4.253 5.063 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -9.326 5.944 4.521 1.00 0.00 H new ATOM 171 N ALA A 11 -4.928 3.181 2.860 1.00 0.00 N ATOM 172 CA ALA A 11 -3.494 3.018 3.020 1.00 0.00 C ATOM 173 C ALA A 11 -3.077 1.651 2.477 1.00 0.00 C ATOM 174 O ALA A 11 -3.431 1.289 1.358 1.00 0.00 O ATOM 175 CB ALA A 11 -3.119 3.201 4.493 1.00 0.00 C ATOM 0 H ALA A 11 -5.484 2.866 3.655 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.956 3.776 2.451 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.043 3.078 4.612 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.409 4.199 4.821 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.638 2.456 5.096 1.00 0.00 H new ATOM 181 N HIS A 12 -2.330 0.926 3.298 1.00 0.00 N ATOM 182 CA HIS A 12 -1.861 -0.395 2.914 1.00 0.00 C ATOM 183 C HIS A 12 -1.309 -0.348 1.489 1.00 0.00 C ATOM 184 O HIS A 12 -2.065 -0.201 0.530 1.00 0.00 O ATOM 185 CB HIS A 12 -2.970 -1.436 3.087 1.00 0.00 C ATOM 186 CG HIS A 12 -2.805 -2.312 4.306 1.00 0.00 C ATOM 187 ND1 HIS A 12 -1.748 -2.176 5.189 1.00 0.00 N ATOM 188 CD2 HIS A 12 -3.573 -3.334 4.779 1.00 0.00 C ATOM 189 CE1 HIS A 12 -1.884 -3.082 6.147 1.00 0.00 C ATOM 190 NE2 HIS A 12 -3.016 -3.798 5.891 1.00 0.00 N ATOM 0 H HIS A 12 -2.038 1.229 4.227 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.048 -0.703 3.572 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.930 -0.923 3.148 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.003 -2.068 2.200 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.481 -3.704 4.326 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -1.216 -3.227 6.983 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.376 -4.564 6.460 1.00 0.00 H new ATOM 197 N GLY A 13 0.007 -0.479 1.395 1.00 0.00 N ATOM 198 CA GLY A 13 0.669 -0.453 0.101 1.00 0.00 C ATOM 199 C GLY A 13 1.288 0.919 -0.171 1.00 0.00 C ATOM 200 O GLY A 13 1.953 1.114 -1.187 1.00 0.00 O ATOM 0 H GLY A 13 0.631 -0.603 2.192 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.445 -1.218 0.070 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.048 -0.694 -0.683 1.00 0.00 H new ATOM 204 N VAL A 14 1.046 1.836 0.754 1.00 0.00 N ATOM 205 CA VAL A 14 1.570 3.186 0.627 1.00 0.00 C ATOM 206 C VAL A 14 2.131 3.640 1.975 1.00 0.00 C ATOM 207 O VAL A 14 3.197 4.252 2.034 1.00 0.00 O ATOM 208 CB VAL A 14 0.485 4.120 0.085 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.294 4.776 1.228 1.00 0.00 C ATOM 210 CG2 VAL A 14 1.085 5.174 -0.847 1.00 0.00 C ATOM 0 H VAL A 14 0.494 1.671 1.595 1.00 0.00 H new ATOM 0 HA VAL A 14 2.390 3.211 -0.091 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.215 3.520 -0.496 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.059 5.435 0.816 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.768 4.005 1.835 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.389 5.357 1.848 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.293 5.825 -1.218 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.817 5.769 -0.300 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.573 4.681 -1.688 1.00 0.00 H new ATOM 220 N LYS A 15 1.390 3.323 3.026 1.00 0.00 N ATOM 221 CA LYS A 15 1.800 3.691 4.370 1.00 0.00 C ATOM 222 C LYS A 15 2.996 2.831 4.787 1.00 0.00 C ATOM 223 O LYS A 15 3.864 3.287 5.530 1.00 0.00 O ATOM 224 CB LYS A 15 0.615 3.605 5.335 1.00 0.00 C ATOM 225 CG LYS A 15 -0.078 4.962 5.474 1.00 0.00 C ATOM 226 CD LYS A 15 -0.470 5.230 6.929 1.00 0.00 C ATOM 227 CE LYS A 15 -1.893 4.744 7.210 1.00 0.00 C ATOM 228 NZ LYS A 15 -2.884 5.673 6.621 1.00 0.00 N ATOM 0 H LYS A 15 0.507 2.815 2.974 1.00 0.00 H new ATOM 0 HA LYS A 15 2.128 4.730 4.397 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.098 2.863 4.975 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.961 3.267 6.312 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.586 5.751 5.121 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.967 4.987 4.843 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.229 4.726 7.597 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.398 6.297 7.138 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.031 3.745 6.796 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.052 4.668 8.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.805 5.196 6.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.976 6.513 7.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.567 5.964 5.674 1.00 0.00 H new ATOM 238 N LYS A 16 3.002 1.603 4.290 1.00 0.00 N ATOM 239 CA LYS A 16 4.077 0.676 4.602 1.00 0.00 C ATOM 240 C LYS A 16 4.931 0.454 3.353 1.00 0.00 C ATOM 241 O LYS A 16 6.145 0.278 3.449 1.00 0.00 O ATOM 242 CB LYS A 16 3.514 -0.615 5.200 1.00 0.00 C ATOM 243 CG LYS A 16 1.993 -0.670 5.052 1.00 0.00 C ATOM 244 CD LYS A 16 1.319 0.397 5.918 1.00 0.00 C ATOM 245 CE LYS A 16 0.442 -0.246 6.995 1.00 0.00 C ATOM 246 NZ LYS A 16 0.540 0.513 8.263 1.00 0.00 N ATOM 0 H LYS A 16 2.280 1.228 3.674 1.00 0.00 H new ATOM 0 HA LYS A 16 4.732 1.095 5.366 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.963 -1.476 4.704 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.783 -0.679 6.254 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.720 -0.521 4.007 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.632 -1.658 5.338 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.078 1.023 6.388 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.712 1.049 5.291 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.595 -0.274 6.660 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.752 -1.278 7.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.061 0.064 8.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.527 0.518 8.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.222 1.491 8.108 1.00 0.00 H new ATOM 256 N TYR A 17 4.263 0.470 2.208 1.00 0.00 N ATOM 257 CA TYR A 17 4.946 0.272 0.940 1.00 0.00 C ATOM 258 C TYR A 17 5.527 1.588 0.420 1.00 0.00 C ATOM 259 O TYR A 17 6.667 1.628 -0.039 1.00 0.00 O ATOM 260 CB TYR A 17 3.880 -0.225 -0.040 1.00 0.00 C ATOM 261 CG TYR A 17 3.722 -1.746 -0.068 1.00 0.00 C ATOM 262 CD1 TYR A 17 3.622 -2.452 1.114 1.00 0.00 C ATOM 263 CD2 TYR A 17 3.678 -2.413 -1.276 1.00 0.00 C ATOM 264 CE1 TYR A 17 3.475 -3.885 1.087 1.00 0.00 C ATOM 265 CE2 TYR A 17 3.529 -3.846 -1.302 1.00 0.00 C ATOM 266 CZ TYR A 17 3.435 -4.509 -0.120 1.00 0.00 C ATOM 267 OH TYR A 17 3.295 -5.862 -0.145 1.00 0.00 O ATOM 0 H TYR A 17 3.257 0.617 2.132 1.00 0.00 H new ATOM 0 HA TYR A 17 5.770 -0.432 1.053 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.922 0.225 0.222 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.132 0.122 -1.042 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.654 -1.930 2.059 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.755 -1.861 -2.201 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.398 -4.450 2.004 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.493 -4.381 -2.240 1.00 0.00 H new ATOM 0 HH TYR A 17 3.281 -6.172 -1.074 1.00 0.00 H new ATOM 276 N GLY A 18 4.716 2.631 0.506 1.00 0.00 N ATOM 277 CA GLY A 18 5.135 3.946 0.049 1.00 0.00 C ATOM 278 C GLY A 18 6.513 4.306 0.609 1.00 0.00 C ATOM 279 O GLY A 18 7.371 4.803 -0.119 1.00 0.00 O ATOM 0 H GLY A 18 3.770 2.593 0.886 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.165 3.964 -1.040 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.405 4.693 0.360 1.00 0.00 H new ATOM 308 N VAL A 21 9.959 1.895 -0.449 1.00 0.00 N ATOM 309 CA VAL A 21 10.063 1.886 -1.899 1.00 0.00 C ATOM 310 C VAL A 21 10.927 0.700 -2.336 1.00 0.00 C ATOM 311 O VAL A 21 11.076 -0.270 -1.595 1.00 0.00 O ATOM 312 CB VAL A 21 10.600 3.229 -2.393 1.00 0.00 C ATOM 313 CG1 VAL A 21 9.962 4.391 -1.628 1.00 0.00 C ATOM 314 CG2 VAL A 21 12.125 3.282 -2.293 1.00 0.00 C ATOM 0 HA VAL A 21 9.080 1.758 -2.352 1.00 0.00 H new ATOM 0 HB VAL A 21 10.329 3.329 -3.444 1.00 0.00 H new ATOM 0 HG11 VAL A 21 10.362 5.334 -2.000 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.882 4.373 -1.773 1.00 0.00 H new ATOM 0 HG13 VAL A 21 10.187 4.295 -0.566 1.00 0.00 H new ATOM 0 HG21 VAL A 21 12.480 4.248 -2.651 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.426 3.147 -1.254 1.00 0.00 H new ATOM 0 HG23 VAL A 21 12.557 2.488 -2.902 1.00 0.00 H new ATOM 324 N LEU A 22 11.472 0.818 -3.538 1.00 0.00 N ATOM 325 CA LEU A 22 12.315 -0.232 -4.085 1.00 0.00 C ATOM 326 C LEU A 22 11.454 -1.204 -4.891 1.00 0.00 C ATOM 327 O LEU A 22 10.445 -1.705 -4.396 1.00 0.00 O ATOM 328 CB LEU A 22 13.122 -0.903 -2.970 1.00 0.00 C ATOM 329 CG LEU A 22 14.452 -1.531 -3.391 1.00 0.00 C ATOM 330 CD1 LEU A 22 15.479 -1.452 -2.259 1.00 0.00 C ATOM 331 CD2 LEU A 22 14.249 -2.966 -3.880 1.00 0.00 C ATOM 0 H LEU A 22 11.346 1.625 -4.149 1.00 0.00 H new ATOM 0 HA LEU A 22 13.049 0.187 -4.773 1.00 0.00 H new ATOM 0 HB2 LEU A 22 13.322 -0.162 -2.196 1.00 0.00 H new ATOM 0 HB3 LEU A 22 12.504 -1.678 -2.517 1.00 0.00 H new ATOM 0 HG LEU A 22 14.851 -0.958 -4.228 1.00 0.00 H new ATOM 0 HD11 LEU A 22 16.415 -1.905 -2.585 1.00 0.00 H new ATOM 0 HD12 LEU A 22 15.653 -0.408 -1.998 1.00 0.00 H new ATOM 0 HD13 LEU A 22 15.101 -1.986 -1.387 1.00 0.00 H new ATOM 0 HD21 LEU A 22 15.209 -3.390 -4.173 1.00 0.00 H new ATOM 0 HD22 LEU A 22 13.817 -3.566 -3.079 1.00 0.00 H new ATOM 0 HD23 LEU A 22 13.575 -2.967 -4.737 1.00 0.00 H new ATOM 342 N ARG A 23 11.882 -1.445 -6.121 1.00 0.00 N ATOM 343 CA ARG A 23 11.163 -2.349 -7.001 1.00 0.00 C ATOM 344 C ARG A 23 9.669 -2.022 -6.992 1.00 0.00 C ATOM 345 O ARG A 23 8.854 -2.811 -7.470 1.00 0.00 O ATOM 346 CB ARG A 23 11.363 -3.806 -6.577 1.00 0.00 C ATOM 347 CG ARG A 23 12.648 -4.381 -7.174 1.00 0.00 C ATOM 348 CD ARG A 23 12.385 -5.008 -8.545 1.00 0.00 C ATOM 349 NE ARG A 23 12.374 -6.483 -8.434 1.00 0.00 N ATOM 350 CZ ARG A 23 12.008 -7.308 -9.424 1.00 0.00 C ATOM 351 NH1 ARG A 23 11.623 -6.809 -10.605 1.00 0.00 N ATOM 352 NH2 ARG A 23 12.030 -8.635 -9.232 1.00 0.00 N ATOM 0 H ARG A 23 12.719 -1.029 -6.529 1.00 0.00 H new ATOM 0 HA ARG A 23 11.560 -2.218 -8.007 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.403 -3.869 -5.490 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.510 -4.402 -6.900 1.00 0.00 H new ATOM 0 HG2 ARG A 23 13.394 -3.592 -7.268 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.062 -5.132 -6.501 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.430 -4.658 -8.937 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.154 -4.694 -9.251 1.00 0.00 H new ATOM 0 HE ARG A 23 12.663 -6.898 -7.548 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.608 -5.800 -10.752 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.345 -7.438 -11.358 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.325 -9.015 -8.333 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.751 -9.264 -9.985 1.00 0.00 H new ATOM 363 N ILE A 24 9.353 -0.858 -6.445 1.00 0.00 N ATOM 364 CA ILE A 24 7.972 -0.416 -6.366 1.00 0.00 C ATOM 365 C ILE A 24 7.890 1.063 -6.754 1.00 0.00 C ATOM 366 O ILE A 24 7.072 1.444 -7.588 1.00 0.00 O ATOM 367 CB ILE A 24 7.388 -0.724 -4.988 1.00 0.00 C ATOM 368 CG1 ILE A 24 8.156 0.015 -3.889 1.00 0.00 C ATOM 369 CG2 ILE A 24 7.339 -2.232 -4.736 1.00 0.00 C ATOM 370 CD1 ILE A 24 7.247 0.321 -2.696 1.00 0.00 C ATOM 0 H ILE A 24 10.032 -0.206 -6.051 1.00 0.00 H new ATOM 0 HA ILE A 24 7.356 -0.966 -7.077 1.00 0.00 H new ATOM 0 HB ILE A 24 6.361 -0.360 -4.965 1.00 0.00 H new ATOM 0 HG12 ILE A 24 9.001 -0.590 -3.561 1.00 0.00 H new ATOM 0 HG13 ILE A 24 8.564 0.944 -4.287 1.00 0.00 H new ATOM 0 HG21 ILE A 24 6.919 -2.422 -3.748 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.715 -2.707 -5.493 1.00 0.00 H new ATOM 0 HG23 ILE A 24 8.348 -2.642 -4.787 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.817 0.846 -1.930 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.416 0.946 -3.023 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.860 -0.611 -2.285 1.00 0.00 H new ATOM 381 N ILE A 25 8.752 1.852 -6.129 1.00 0.00 N ATOM 382 CA ILE A 25 8.787 3.279 -6.398 1.00 0.00 C ATOM 383 C ILE A 25 10.169 3.659 -6.937 1.00 0.00 C ATOM 384 O ILE A 25 10.295 4.599 -7.719 1.00 0.00 O ATOM 385 CB ILE A 25 8.377 4.069 -5.152 1.00 0.00 C ATOM 386 CG1 ILE A 25 7.731 3.153 -4.111 1.00 0.00 C ATOM 387 CG2 ILE A 25 7.471 5.245 -5.523 1.00 0.00 C ATOM 388 CD1 ILE A 25 6.750 3.931 -3.232 1.00 0.00 C ATOM 0 H ILE A 25 9.430 1.530 -5.438 1.00 0.00 H new ATOM 0 HA ILE A 25 8.060 3.539 -7.168 1.00 0.00 H new ATOM 0 HB ILE A 25 9.277 4.486 -4.699 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.209 2.338 -4.612 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.504 2.702 -3.489 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.194 5.790 -4.620 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.001 5.913 -6.202 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.571 4.871 -6.012 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.304 3.257 -2.500 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.280 4.730 -2.714 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.965 4.361 -3.855 1.00 0.00 H new ATOM 399 N ARG A 26 11.166 2.905 -6.501 1.00 0.00 N ATOM 400 CA ARG A 26 12.532 3.149 -6.931 1.00 0.00 C ATOM 401 C ARG A 26 12.823 4.652 -6.948 1.00 0.00 C ATOM 402 O ARG A 26 13.763 5.098 -7.601 1.00 0.00 O ATOM 403 CB ARG A 26 12.782 2.573 -8.327 1.00 0.00 C ATOM 404 CG ARG A 26 11.765 1.480 -8.658 1.00 0.00 C ATOM 405 CD ARG A 26 12.466 0.205 -9.134 1.00 0.00 C ATOM 406 NE ARG A 26 11.483 -0.714 -9.751 1.00 0.00 N ATOM 407 CZ ARG A 26 11.813 -1.786 -10.482 1.00 0.00 C ATOM 408 NH1 ARG A 26 13.103 -2.081 -10.694 1.00 0.00 N ATOM 409 NH2 ARG A 26 10.853 -2.563 -11.005 1.00 0.00 N ATOM 0 H ARG A 26 11.056 2.124 -5.854 1.00 0.00 H new ATOM 0 HA ARG A 26 13.196 2.654 -6.222 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.721 3.369 -9.069 1.00 0.00 H new ATOM 0 HB3 ARG A 26 13.791 2.164 -8.381 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.162 1.261 -7.777 1.00 0.00 H new ATOM 0 HG3 ARG A 26 11.083 1.835 -9.431 1.00 0.00 H new ATOM 0 HD2 ARG A 26 13.244 0.456 -9.855 1.00 0.00 H new ATOM 0 HD3 ARG A 26 12.957 -0.285 -8.293 1.00 0.00 H new ATOM 0 HE ARG A 26 10.492 -0.518 -9.610 1.00 0.00 H new ATOM 0 HH11 ARG A 26 13.833 -1.489 -10.298 1.00 0.00 H new ATOM 0 HH12 ARG A 26 13.355 -2.898 -11.251 1.00 0.00 H new ATOM 0 HH21 ARG A 26 9.871 -2.337 -10.846 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.105 -3.380 -11.562 1.00 0.00 H new ATOM 420 N ILE A 27 11.997 5.389 -6.221 1.00 0.00 N ATOM 421 CA ILE A 27 12.153 6.832 -6.143 1.00 0.00 C ATOM 422 C ILE A 27 12.348 7.242 -4.682 1.00 0.00 C ATOM 423 O ILE A 27 13.327 7.903 -4.346 1.00 0.00 O ATOM 424 CB ILE A 27 10.980 7.535 -6.829 1.00 0.00 C ATOM 425 CG1 ILE A 27 10.899 7.152 -8.308 1.00 0.00 C ATOM 426 CG2 ILE A 27 11.059 9.051 -6.632 1.00 0.00 C ATOM 427 CD1 ILE A 27 9.493 6.668 -8.673 1.00 0.00 C ATOM 0 H ILE A 27 11.217 5.014 -5.680 1.00 0.00 H new ATOM 0 HA ILE A 27 13.045 7.149 -6.684 1.00 0.00 H new ATOM 0 HB ILE A 27 10.057 7.197 -6.359 1.00 0.00 H new ATOM 0 HG12 ILE A 27 11.163 8.011 -8.925 1.00 0.00 H new ATOM 0 HG13 ILE A 27 11.625 6.368 -8.525 1.00 0.00 H new ATOM 0 HG21 ILE A 27 10.214 9.527 -7.129 1.00 0.00 H new ATOM 0 HG22 ILE A 27 11.030 9.281 -5.567 1.00 0.00 H new ATOM 0 HG23 ILE A 27 11.989 9.425 -7.059 1.00 0.00 H new ATOM 0 HD11 ILE A 27 9.463 6.402 -9.730 1.00 0.00 H new ATOM 0 HD12 ILE A 27 9.241 5.794 -8.072 1.00 0.00 H new ATOM 0 HD13 ILE A 27 8.773 7.462 -8.478 1.00 0.00 H new ATOM 438 N ALA A 28 11.397 6.832 -3.856 1.00 0.00 N ATOM 439 CA ALA A 28 11.452 7.149 -2.437 1.00 0.00 C ATOM 440 C ALA A 28 11.361 8.665 -2.255 1.00 0.00 C ATOM 441 O ALA A 28 12.003 9.227 -1.368 1.00 0.00 O ATOM 442 CB ALA A 28 12.730 6.565 -1.833 1.00 0.00 C ATOM 0 H ALA A 28 10.585 6.284 -4.140 1.00 0.00 H new ATOM 0 HA ALA A 28 10.609 6.702 -1.910 1.00 0.00 H new ATOM 0 HB1 ALA A 28 12.771 6.802 -0.770 1.00 0.00 H new ATOM 0 HB2 ALA A 28 12.733 5.483 -1.964 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.598 6.993 -2.334 1.00 0.00 H new ATOM 448 N GLY A 29 10.558 9.283 -3.107 1.00 0.00 N ATOM 449 CA GLY A 29 10.374 10.724 -3.049 1.00 0.00 C ATOM 450 C GLY A 29 9.253 11.096 -2.075 1.00 0.00 C ATOM 451 O GLY A 29 9.503 11.727 -1.048 1.00 0.00 O ATOM 0 H GLY A 29 10.027 8.814 -3.841 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.304 11.201 -2.738 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.138 11.104 -4.043 1.00 0.00 H new