USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 144 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 NoAdj-H: 1 1 ARG H1 : 1 1 ARG N : 1 14 PRO C :(NH2R) USER MOD NoAdj-H: 1 1 ARG H2 : 1 1 ARG N : 1 14 PRO C :(NH2R) USER MOD Single : 1 1 ARG N :NH3+ 180:sc= -0.11 (180deg=-0.11) USER MOD Single : 1 4 THR OG1 : rot 180:sc= -1.05 USER MOD Single : 1 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG 1 1 5.192 -3.694 5.740 1.00 0.00 N ATOM 2 CA ARG 1 1 5.902 -3.272 4.496 1.00 0.00 C ATOM 3 C ARG 1 1 5.636 -1.790 4.231 1.00 0.00 C ATOM 4 O ARG 1 1 4.546 -1.402 3.857 1.00 0.00 O ATOM 5 CB ARG 1 1 5.389 -4.087 3.305 1.00 0.00 C ATOM 6 CG ARG 1 1 3.953 -3.676 2.979 1.00 0.00 C ATOM 7 CD ARG 1 1 3.195 -4.875 2.405 1.00 0.00 C ATOM 8 NE ARG 1 1 2.549 -4.483 1.119 1.00 0.00 N ATOM 9 CZ ARG 1 1 1.248 -4.482 1.017 1.00 0.00 C ATOM 10 NH1 ARG 1 1 0.513 -4.807 2.046 1.00 0.00 N ATOM 11 NH2 ARG 1 1 0.682 -4.152 -0.110 1.00 0.00 N ATOM 0 H3 ARG 1 1 5.374 -4.702 5.919 1.00 0.00 H new ATOM 0 HA ARG 1 1 6.971 -3.440 4.624 1.00 0.00 H new ATOM 0 HB2 ARG 1 1 6.030 -3.925 2.438 1.00 0.00 H new ATOM 0 HB3 ARG 1 1 5.429 -5.151 3.536 1.00 0.00 H new ATOM 0 HG2 ARG 1 1 3.454 -3.314 3.878 1.00 0.00 H new ATOM 0 HG3 ARG 1 1 3.953 -2.855 2.262 1.00 0.00 H new ATOM 0 HD2 ARG 1 1 3.879 -5.708 2.242 1.00 0.00 H new ATOM 0 HD3 ARG 1 1 2.441 -5.216 3.114 1.00 0.00 H new ATOM 0 HE ARG 1 1 3.124 -4.216 0.320 1.00 0.00 H new ATOM 0 HH11 ARG 1 1 0.956 -5.061 2.929 1.00 0.00 H new ATOM 0 HH12 ARG 1 1 -0.504 -4.806 1.967 1.00 0.00 H new ATOM 0 HH21 ARG 1 1 1.256 -3.894 -0.913 1.00 0.00 H new ATOM 0 HH22 ARG 1 1 -0.335 -4.151 -0.189 1.00 0.00 H new ATOM 25 N VAL 1 2 6.626 -0.961 4.407 1.00 0.00 N ATOM 26 CA VAL 1 2 6.442 0.490 4.138 1.00 0.00 C ATOM 27 C VAL 1 2 6.585 0.735 2.636 1.00 0.00 C ATOM 28 O VAL 1 2 7.658 0.611 2.078 1.00 0.00 O ATOM 29 CB VAL 1 2 7.505 1.292 4.890 1.00 0.00 C ATOM 30 CG1 VAL 1 2 6.935 2.657 5.278 1.00 0.00 C ATOM 31 CG2 VAL 1 2 7.921 0.536 6.153 1.00 0.00 C ATOM 0 H VAL 1 2 7.557 -1.228 4.727 1.00 0.00 H new ATOM 0 HA VAL 1 2 5.454 0.805 4.474 1.00 0.00 H new ATOM 0 HB VAL 1 2 8.375 1.430 4.248 1.00 0.00 H new ATOM 0 HG11 VAL 1 2 7.693 3.229 5.814 1.00 0.00 H new ATOM 0 HG12 VAL 1 2 6.641 3.198 4.378 1.00 0.00 H new ATOM 0 HG13 VAL 1 2 6.064 2.519 5.919 1.00 0.00 H new ATOM 0 HG21 VAL 1 2 8.679 1.109 6.687 1.00 0.00 H new ATOM 0 HG22 VAL 1 2 7.052 0.395 6.796 1.00 0.00 H new ATOM 0 HG23 VAL 1 2 8.329 -0.436 5.877 1.00 0.00 H new ATOM 41 N ARG 1 3 5.517 1.078 1.971 1.00 0.00 N ATOM 42 CA ARG 1 3 5.600 1.301 0.501 1.00 0.00 C ATOM 43 C ARG 1 3 6.182 2.689 0.233 1.00 0.00 C ATOM 44 O ARG 1 3 5.501 3.690 0.345 1.00 0.00 O ATOM 45 CB ARG 1 3 4.201 1.206 -0.115 1.00 0.00 C ATOM 46 CG ARG 1 3 3.321 0.287 0.738 1.00 0.00 C ATOM 47 CD ARG 1 3 2.856 -0.901 -0.106 1.00 0.00 C ATOM 48 NE ARG 1 3 2.087 -0.401 -1.280 1.00 0.00 N ATOM 49 CZ ARG 1 3 2.625 -0.425 -2.469 1.00 0.00 C ATOM 50 NH1 ARG 1 3 3.835 -0.887 -2.627 1.00 0.00 N ATOM 51 NH2 ARG 1 3 1.953 0.017 -3.497 1.00 0.00 N ATOM 0 H ARG 1 3 4.593 1.213 2.381 1.00 0.00 H new ATOM 0 HA ARG 1 3 6.242 0.542 0.054 1.00 0.00 H new ATOM 0 HB2 ARG 1 3 3.753 2.198 -0.178 1.00 0.00 H new ATOM 0 HB3 ARG 1 3 4.267 0.820 -1.132 1.00 0.00 H new ATOM 0 HG2 ARG 1 3 3.879 -0.066 1.606 1.00 0.00 H new ATOM 0 HG3 ARG 1 3 2.460 0.838 1.115 1.00 0.00 H new ATOM 0 HD2 ARG 1 3 3.715 -1.482 -0.441 1.00 0.00 H new ATOM 0 HD3 ARG 1 3 2.235 -1.566 0.493 1.00 0.00 H new ATOM 0 HE ARG 1 3 1.141 -0.040 -1.155 1.00 0.00 H new ATOM 0 HH11 ARG 1 3 4.360 -1.229 -1.822 1.00 0.00 H new ATOM 0 HH12 ARG 1 3 4.256 -0.906 -3.556 1.00 0.00 H new ATOM 0 HH21 ARG 1 3 1.008 0.381 -3.371 1.00 0.00 H new ATOM 0 HH22 ARG 1 3 2.372 -0.001 -4.427 1.00 0.00 H new ATOM 65 N THR 1 4 7.437 2.761 -0.118 1.00 0.00 N ATOM 66 CA THR 1 4 8.056 4.087 -0.396 1.00 0.00 C ATOM 67 C THR 1 4 7.465 4.665 -1.682 1.00 0.00 C ATOM 68 O THR 1 4 8.016 4.511 -2.754 1.00 0.00 O ATOM 69 CB THR 1 4 9.569 3.923 -0.561 1.00 0.00 C ATOM 70 OG1 THR 1 4 10.080 3.143 0.510 1.00 0.00 O ATOM 71 CG2 THR 1 4 10.235 5.301 -0.556 1.00 0.00 C ATOM 0 H THR 1 4 8.059 1.960 -0.224 1.00 0.00 H new ATOM 0 HA THR 1 4 7.853 4.762 0.435 1.00 0.00 H new ATOM 0 HB THR 1 4 9.780 3.423 -1.506 1.00 0.00 H new ATOM 0 HG1 THR 1 4 11.048 3.036 0.404 1.00 0.00 H new ATOM 0 HG21 THR 1 4 11.312 5.185 -0.673 1.00 0.00 H new ATOM 0 HG22 THR 1 4 9.842 5.898 -1.379 1.00 0.00 H new ATOM 0 HG23 THR 1 4 10.025 5.803 0.388 1.00 0.00 H new ATOM 79 N ARG 1 5 6.344 5.328 -1.589 1.00 0.00 N ATOM 80 CA ARG 1 5 5.721 5.903 -2.813 1.00 0.00 C ATOM 81 C ARG 1 5 6.699 6.872 -3.480 1.00 0.00 C ATOM 82 O ARG 1 5 7.864 6.928 -3.137 1.00 0.00 O ATOM 83 CB ARG 1 5 4.441 6.653 -2.440 1.00 0.00 C ATOM 84 CG ARG 1 5 3.243 5.954 -3.083 1.00 0.00 C ATOM 85 CD ARG 1 5 3.228 6.247 -4.583 1.00 0.00 C ATOM 86 NE ARG 1 5 1.865 5.992 -5.127 1.00 0.00 N ATOM 87 CZ ARG 1 5 1.541 6.431 -6.312 1.00 0.00 C ATOM 88 NH1 ARG 1 5 2.409 7.102 -7.020 1.00 0.00 N ATOM 89 NH2 ARG 1 5 0.349 6.201 -6.789 1.00 0.00 N ATOM 0 H ARG 1 5 5.835 5.495 -0.721 1.00 0.00 H new ATOM 0 HA ARG 1 5 5.479 5.095 -3.503 1.00 0.00 H new ATOM 0 HB2 ARG 1 5 4.323 6.679 -1.357 1.00 0.00 H new ATOM 0 HB3 ARG 1 5 4.499 7.687 -2.780 1.00 0.00 H new ATOM 0 HG2 ARG 1 5 3.301 4.879 -2.912 1.00 0.00 H new ATOM 0 HG3 ARG 1 5 2.317 6.301 -2.624 1.00 0.00 H new ATOM 0 HD2 ARG 1 5 3.515 7.283 -4.765 1.00 0.00 H new ATOM 0 HD3 ARG 1 5 3.958 5.619 -5.094 1.00 0.00 H new ATOM 0 HE ARG 1 5 1.184 5.473 -4.572 1.00 0.00 H new ATOM 0 HH11 ARG 1 5 3.341 7.283 -6.647 1.00 0.00 H new ATOM 0 HH12 ARG 1 5 2.155 7.445 -7.946 1.00 0.00 H new ATOM 0 HH21 ARG 1 5 -0.330 5.678 -6.236 1.00 0.00 H new ATOM 0 HH22 ARG 1 5 0.095 6.544 -7.715 1.00 0.00 H new ATOM 103 N GLY 1 6 6.234 7.633 -4.433 1.00 0.00 N ATOM 104 CA GLY 1 6 7.135 8.599 -5.123 1.00 0.00 C ATOM 105 C GLY 1 6 7.185 9.905 -4.330 1.00 0.00 C ATOM 106 O GLY 1 6 6.267 10.702 -4.375 1.00 0.00 O ATOM 0 H GLY 1 6 5.269 7.627 -4.764 1.00 0.00 H new ATOM 0 HA2 GLY 1 6 8.136 8.178 -5.214 1.00 0.00 H new ATOM 0 HA3 GLY 1 6 6.776 8.789 -6.135 1.00 0.00 H new ATOM 110 N LYS 1 7 8.244 10.136 -3.605 1.00 0.00 N ATOM 111 CA LYS 1 7 8.334 11.390 -2.808 1.00 0.00 C ATOM 112 C LYS 1 7 7.494 11.244 -1.539 1.00 0.00 C ATOM 113 O LYS 1 7 7.345 12.172 -0.770 1.00 0.00 O ATOM 114 CB LYS 1 7 7.809 12.568 -3.637 1.00 0.00 C ATOM 115 CG LYS 1 7 8.555 13.848 -3.249 1.00 0.00 C ATOM 116 CD LYS 1 7 9.651 14.134 -4.279 1.00 0.00 C ATOM 117 CE LYS 1 7 10.690 13.010 -4.247 1.00 0.00 C ATOM 118 NZ LYS 1 7 11.815 13.347 -5.166 1.00 0.00 N ATOM 0 H LYS 1 7 9.048 9.513 -3.530 1.00 0.00 H new ATOM 0 HA LYS 1 7 9.374 11.575 -2.539 1.00 0.00 H new ATOM 0 HB2 LYS 1 7 7.944 12.366 -4.700 1.00 0.00 H new ATOM 0 HB3 LYS 1 7 6.739 12.694 -3.470 1.00 0.00 H new ATOM 0 HG2 LYS 1 7 7.860 14.686 -3.200 1.00 0.00 H new ATOM 0 HG3 LYS 1 7 8.993 13.739 -2.257 1.00 0.00 H new ATOM 0 HD2 LYS 1 7 9.216 14.213 -5.275 1.00 0.00 H new ATOM 0 HD3 LYS 1 7 10.128 15.090 -4.062 1.00 0.00 H new ATOM 0 HE2 LYS 1 7 11.064 12.874 -3.232 1.00 0.00 H new ATOM 0 HE3 LYS 1 7 10.231 12.068 -4.547 1.00 0.00 H new ATOM 0 HZ1 LYS 1 7 12.521 12.584 -5.145 1.00 0.00 H new ATOM 0 HZ2 LYS 1 7 11.452 13.456 -6.134 1.00 0.00 H new ATOM 0 HZ3 LYS 1 7 12.258 14.237 -4.861 1.00 0.00 H new ATOM 132 N ARG 1 8 6.946 10.073 -1.316 1.00 0.00 N ATOM 133 CA ARG 1 8 6.120 9.852 -0.096 1.00 0.00 C ATOM 134 C ARG 1 8 6.423 8.473 0.496 1.00 0.00 C ATOM 135 O ARG 1 8 7.426 7.858 0.187 1.00 0.00 O ATOM 136 CB ARG 1 8 4.640 9.939 -0.468 1.00 0.00 C ATOM 137 CG ARG 1 8 4.189 11.398 -0.395 1.00 0.00 C ATOM 138 CD ARG 1 8 3.652 11.697 1.004 1.00 0.00 C ATOM 139 NE ARG 1 8 3.082 13.071 1.034 1.00 0.00 N ATOM 140 CZ ARG 1 8 3.869 14.100 0.882 1.00 0.00 C ATOM 141 NH1 ARG 1 8 5.155 13.924 0.754 1.00 0.00 N ATOM 142 NH2 ARG 1 8 3.370 15.306 0.868 1.00 0.00 N ATOM 0 H ARG 1 8 7.038 9.263 -1.929 1.00 0.00 H new ATOM 0 HA ARG 1 8 6.357 10.615 0.645 1.00 0.00 H new ATOM 0 HB2 ARG 1 8 4.481 9.547 -1.472 1.00 0.00 H new ATOM 0 HB3 ARG 1 8 4.045 9.328 0.211 1.00 0.00 H new ATOM 0 HG2 ARG 1 8 5.024 12.060 -0.624 1.00 0.00 H new ATOM 0 HG3 ARG 1 8 3.417 11.589 -1.141 1.00 0.00 H new ATOM 0 HD2 ARG 1 8 2.888 10.969 1.275 1.00 0.00 H new ATOM 0 HD3 ARG 1 8 4.452 11.608 1.739 1.00 0.00 H new ATOM 0 HE ARG 1 8 2.081 13.208 1.173 1.00 0.00 H new ATOM 0 HH11 ARG 1 8 5.545 12.982 0.773 1.00 0.00 H new ATOM 0 HH12 ARG 1 8 5.771 14.729 0.635 1.00 0.00 H new ATOM 0 HH21 ARG 1 8 2.365 15.443 0.976 1.00 0.00 H new ATOM 0 HH22 ARG 1 8 3.985 16.111 0.749 1.00 0.00 H new ATOM 156 N ARG 1 9 5.562 7.979 1.347 1.00 0.00 N ATOM 157 CA ARG 1 9 5.807 6.645 1.962 1.00 0.00 C ATOM 158 C ARG 1 9 4.501 6.088 2.528 1.00 0.00 C ATOM 159 O ARG 1 9 4.010 6.540 3.545 1.00 0.00 O ATOM 160 CB ARG 1 9 6.824 6.783 3.096 1.00 0.00 C ATOM 161 CG ARG 1 9 7.244 5.389 3.569 1.00 0.00 C ATOM 162 CD ARG 1 9 8.764 5.247 3.484 1.00 0.00 C ATOM 163 NE ARG 1 9 9.135 3.807 3.585 1.00 0.00 N ATOM 164 CZ ARG 1 9 10.344 3.419 3.280 1.00 0.00 C ATOM 165 NH1 ARG 1 9 11.232 4.294 2.897 1.00 0.00 N ATOM 166 NH2 ARG 1 9 10.661 2.157 3.357 1.00 0.00 N ATOM 0 H ARG 1 9 4.702 8.442 1.641 1.00 0.00 H new ATOM 0 HA ARG 1 9 6.193 5.967 1.200 1.00 0.00 H new ATOM 0 HB2 ARG 1 9 7.695 7.341 2.753 1.00 0.00 H new ATOM 0 HB3 ARG 1 9 6.390 7.345 3.923 1.00 0.00 H new ATOM 0 HG2 ARG 1 9 6.912 5.228 4.595 1.00 0.00 H new ATOM 0 HG3 ARG 1 9 6.764 4.627 2.955 1.00 0.00 H new ATOM 0 HD2 ARG 1 9 9.127 5.662 2.544 1.00 0.00 H new ATOM 0 HD3 ARG 1 9 9.238 5.813 4.286 1.00 0.00 H new ATOM 0 HE ARG 1 9 8.443 3.123 3.893 1.00 0.00 H new ATOM 0 HH11 ARG 1 9 10.982 5.281 2.836 1.00 0.00 H new ATOM 0 HH12 ARG 1 9 12.176 3.991 2.659 1.00 0.00 H new ATOM 0 HH21 ARG 1 9 9.965 1.474 3.655 1.00 0.00 H new ATOM 0 HH22 ARG 1 9 11.605 1.853 3.119 1.00 0.00 H new ATOM 180 N ILE 1 10 3.935 5.106 1.884 1.00 0.00 N ATOM 181 CA ILE 1 10 2.668 4.514 2.400 1.00 0.00 C ATOM 182 C ILE 1 10 2.996 3.308 3.286 1.00 0.00 C ATOM 183 O ILE 1 10 4.131 2.877 3.369 1.00 0.00 O ATOM 184 CB ILE 1 10 1.791 4.081 1.224 1.00 0.00 C ATOM 185 CG1 ILE 1 10 2.008 5.045 0.054 1.00 0.00 C ATOM 186 CG2 ILE 1 10 0.321 4.125 1.642 1.00 0.00 C ATOM 187 CD1 ILE 1 10 1.833 6.487 0.540 1.00 0.00 C ATOM 0 H ILE 1 10 4.293 4.688 1.025 1.00 0.00 H new ATOM 0 HA ILE 1 10 2.128 5.254 2.990 1.00 0.00 H new ATOM 0 HB ILE 1 10 2.056 3.067 0.924 1.00 0.00 H new ATOM 0 HG12 ILE 1 10 3.006 4.909 -0.363 1.00 0.00 H new ATOM 0 HG13 ILE 1 10 1.298 4.830 -0.744 1.00 0.00 H new ATOM 0 HG21 ILE 1 10 -0.305 3.817 0.805 1.00 0.00 H new ATOM 0 HG22 ILE 1 10 0.161 3.449 2.482 1.00 0.00 H new ATOM 0 HG23 ILE 1 10 0.057 5.140 1.938 1.00 0.00 H new ATOM 0 HD11 ILE 1 10 1.988 7.173 -0.293 1.00 0.00 H new ATOM 0 HD12 ILE 1 10 0.826 6.618 0.936 1.00 0.00 H new ATOM 0 HD13 ILE 1 10 2.561 6.698 1.323 1.00 0.00 H new ATOM 199 N ARG 1 11 2.018 2.768 3.960 1.00 0.00 N ATOM 200 CA ARG 1 11 2.281 1.595 4.842 1.00 0.00 C ATOM 201 C ARG 1 11 1.143 0.571 4.710 1.00 0.00 C ATOM 202 O ARG 1 11 -0.020 0.923 4.641 1.00 0.00 O ATOM 203 CB ARG 1 11 2.365 2.069 6.296 1.00 0.00 C ATOM 204 CG ARG 1 11 3.238 1.108 7.110 1.00 0.00 C ATOM 205 CD ARG 1 11 2.919 1.257 8.602 1.00 0.00 C ATOM 206 NE ARG 1 11 3.257 2.638 9.049 1.00 0.00 N ATOM 207 CZ ARG 1 11 2.931 3.035 10.249 1.00 0.00 C ATOM 208 NH1 ARG 1 11 2.300 2.228 11.057 1.00 0.00 N ATOM 209 NH2 ARG 1 11 3.231 4.243 10.642 1.00 0.00 N ATOM 0 H ARG 1 11 1.050 3.087 3.939 1.00 0.00 H new ATOM 0 HA ARG 1 11 3.220 1.127 4.546 1.00 0.00 H new ATOM 0 HB2 ARG 1 11 2.782 3.075 6.336 1.00 0.00 H new ATOM 0 HB3 ARG 1 11 1.366 2.121 6.729 1.00 0.00 H new ATOM 0 HG2 ARG 1 11 3.060 0.081 6.791 1.00 0.00 H new ATOM 0 HG3 ARG 1 11 4.292 1.319 6.931 1.00 0.00 H new ATOM 0 HD2 ARG 1 11 1.863 1.054 8.781 1.00 0.00 H new ATOM 0 HD3 ARG 1 11 3.486 0.528 9.180 1.00 0.00 H new ATOM 0 HE ARG 1 11 3.744 3.273 8.417 1.00 0.00 H new ATOM 0 HH11 ARG 1 11 2.060 1.285 10.751 1.00 0.00 H new ATOM 0 HH12 ARG 1 11 2.046 2.540 11.994 1.00 0.00 H new ATOM 0 HH21 ARG 1 11 3.721 4.878 10.011 1.00 0.00 H new ATOM 0 HH22 ARG 1 11 2.976 4.552 11.580 1.00 0.00 H new ATOM 223 N VAL 1 12 1.471 -0.693 4.688 1.00 0.00 N ATOM 224 CA VAL 1 12 0.422 -1.750 4.570 1.00 0.00 C ATOM 225 C VAL 1 12 0.928 -3.000 5.298 1.00 0.00 C ATOM 226 O VAL 1 12 1.495 -3.893 4.697 1.00 0.00 O ATOM 227 CB VAL 1 12 0.170 -2.056 3.084 1.00 0.00 C ATOM 228 CG1 VAL 1 12 -1.085 -2.918 2.928 1.00 0.00 C ATOM 229 CG2 VAL 1 12 -0.031 -0.743 2.324 1.00 0.00 C ATOM 0 H VAL 1 12 2.428 -1.042 4.747 1.00 0.00 H new ATOM 0 HA VAL 1 12 -0.516 -1.418 5.015 1.00 0.00 H new ATOM 0 HB VAL 1 12 1.029 -2.594 2.683 1.00 0.00 H new ATOM 0 HG11 VAL 1 12 -1.253 -3.128 1.872 1.00 0.00 H new ATOM 0 HG12 VAL 1 12 -0.952 -3.856 3.468 1.00 0.00 H new ATOM 0 HG13 VAL 1 12 -1.945 -2.385 3.333 1.00 0.00 H new ATOM 0 HG21 VAL 1 12 -0.210 -0.956 1.270 1.00 0.00 H new ATOM 0 HG22 VAL 1 12 -0.888 -0.211 2.737 1.00 0.00 H new ATOM 0 HG23 VAL 1 12 0.862 -0.125 2.423 1.00 0.00 H new ATOM 239 N PRO 1 13 0.759 -3.036 6.597 1.00 0.00 N ATOM 240 CA PRO 1 13 1.277 -4.145 7.440 1.00 0.00 C ATOM 241 C PRO 1 13 2.729 -3.889 7.815 1.00 0.00 C ATOM 242 O PRO 1 13 3.086 -2.821 8.280 1.00 0.00 O ATOM 243 CB PRO 1 13 0.390 -4.147 8.688 1.00 0.00 C ATOM 244 CG PRO 1 13 -0.124 -2.750 8.832 1.00 0.00 C ATOM 245 CD PRO 1 13 0.021 -2.071 7.469 1.00 0.00 C ATOM 0 HA PRO 1 13 1.249 -5.103 6.921 1.00 0.00 H new ATOM 0 HB2 PRO 1 13 -0.431 -4.856 8.582 1.00 0.00 H new ATOM 0 HB3 PRO 1 13 0.957 -4.447 9.569 1.00 0.00 H new ATOM 0 HG2 PRO 1 13 -1.166 -2.755 9.150 1.00 0.00 H new ATOM 0 HG3 PRO 1 13 0.439 -2.210 9.593 1.00 0.00 H new ATOM 0 HD2 PRO 1 13 -0.955 -1.834 7.047 1.00 0.00 H new ATOM 0 HD3 PRO 1 13 0.567 -1.132 7.558 1.00 0.00 H new ATOM 253 N PRO 1 14 3.558 -4.861 7.585 1.00 0.00 N ATOM 254 CA PRO 1 14 5.000 -4.783 7.895 1.00 0.00 C ATOM 255 C PRO 1 14 5.808 -4.406 6.648 1.00 0.00 C ATOM 256 O PRO 1 14 6.965 -4.753 6.509 1.00 0.00 O ATOM 257 CB PRO 1 14 5.318 -6.206 8.353 1.00 0.00 C ATOM 258 CG PRO 1 14 4.401 -7.096 7.566 1.00 0.00 C ATOM 259 CD PRO 1 14 3.272 -6.217 7.018 1.00 0.00 C ATOM 0 HA PRO 1 14 5.248 -4.025 8.638 1.00 0.00 H new ATOM 0 HB2 PRO 1 14 6.363 -6.454 8.165 1.00 0.00 H new ATOM 0 HB3 PRO 1 14 5.151 -6.320 9.424 1.00 0.00 H new ATOM 0 HG2 PRO 1 14 4.941 -7.580 6.752 1.00 0.00 H new ATOM 0 HG3 PRO 1 14 3.999 -7.888 8.198 1.00 0.00 H new ATOM 0 HD2 PRO 1 14 3.272 -6.202 5.928 1.00 0.00 H new ATOM 0 HD3 PRO 1 14 2.294 -6.582 7.332 1.00 0.00 H new