USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=2 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+ -177:sc=-0.00962 (180deg=-0.0168) USER MOD Single : 1 4 THR OG1 : rot 180:sc= 0 USER MOD Single : 1 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG 1 1 2.762 -4.577 6.296 1.00 0.00 N ATOM 2 CA ARG 1 1 3.766 -4.197 5.258 1.00 0.00 C ATOM 3 C ARG 1 1 4.091 -2.709 5.381 1.00 0.00 C ATOM 4 O ARG 1 1 3.587 -2.022 6.248 1.00 0.00 O ATOM 5 CB ARG 1 1 3.192 -4.463 3.862 1.00 0.00 C ATOM 6 CG ARG 1 1 4.274 -4.234 2.808 1.00 0.00 C ATOM 7 CD ARG 1 1 4.046 -5.179 1.626 1.00 0.00 C ATOM 8 NE ARG 1 1 2.805 -4.778 0.902 1.00 0.00 N ATOM 9 CZ ARG 1 1 1.661 -5.315 1.225 1.00 0.00 C ATOM 10 NH1 ARG 1 1 1.608 -6.224 2.160 1.00 0.00 N ATOM 11 NH2 ARG 1 1 0.569 -4.939 0.617 1.00 0.00 N ATOM 0 H3 ARG 1 1 2.580 -5.600 6.245 1.00 0.00 H new ATOM 0 HA ARG 1 1 4.670 -4.788 5.405 1.00 0.00 H new ATOM 0 HB2 ARG 1 1 2.821 -5.486 3.800 1.00 0.00 H new ATOM 0 HB3 ARG 1 1 2.344 -3.804 3.675 1.00 0.00 H new ATOM 0 HG2 ARG 1 1 4.252 -3.198 2.468 1.00 0.00 H new ATOM 0 HG3 ARG 1 1 5.260 -4.407 3.240 1.00 0.00 H new ATOM 0 HD2 ARG 1 1 4.901 -5.147 0.950 1.00 0.00 H new ATOM 0 HD3 ARG 1 1 3.958 -6.206 1.979 1.00 0.00 H new ATOM 0 HE ARG 1 1 2.851 -4.085 0.155 1.00 0.00 H new ATOM 0 HH11 ARG 1 1 2.461 -6.514 2.638 1.00 0.00 H new ATOM 0 HH12 ARG 1 1 0.714 -6.644 2.413 1.00 0.00 H new ATOM 0 HH21 ARG 1 1 0.610 -4.225 -0.111 1.00 0.00 H new ATOM 0 HH22 ARG 1 1 -0.326 -5.359 0.869 1.00 0.00 H new ATOM 25 N VAL 1 2 4.921 -2.202 4.513 1.00 0.00 N ATOM 26 CA VAL 1 2 5.265 -0.756 4.566 1.00 0.00 C ATOM 27 C VAL 1 2 6.079 -0.395 3.322 1.00 0.00 C ATOM 28 O VAL 1 2 7.294 -0.388 3.345 1.00 0.00 O ATOM 29 CB VAL 1 2 6.097 -0.471 5.819 1.00 0.00 C ATOM 30 CG1 VAL 1 2 7.313 -1.398 5.845 1.00 0.00 C ATOM 31 CG2 VAL 1 2 6.568 0.986 5.802 1.00 0.00 C ATOM 0 H VAL 1 2 5.376 -2.729 3.768 1.00 0.00 H new ATOM 0 HA VAL 1 2 4.352 -0.161 4.599 1.00 0.00 H new ATOM 0 HB VAL 1 2 5.487 -0.645 6.705 1.00 0.00 H new ATOM 0 HG11 VAL 1 2 7.906 -1.196 6.737 1.00 0.00 H new ATOM 0 HG12 VAL 1 2 6.979 -2.436 5.859 1.00 0.00 H new ATOM 0 HG13 VAL 1 2 7.922 -1.225 4.958 1.00 0.00 H new ATOM 0 HG21 VAL 1 2 7.160 1.187 6.695 1.00 0.00 H new ATOM 0 HG22 VAL 1 2 7.177 1.161 4.915 1.00 0.00 H new ATOM 0 HG23 VAL 1 2 5.702 1.648 5.784 1.00 0.00 H new ATOM 41 N ARG 1 3 5.424 -0.101 2.234 1.00 0.00 N ATOM 42 CA ARG 1 3 6.172 0.232 0.990 1.00 0.00 C ATOM 43 C ARG 1 3 6.649 1.684 1.059 1.00 0.00 C ATOM 44 O ARG 1 3 5.946 2.556 1.530 1.00 0.00 O ATOM 45 CB ARG 1 3 5.256 0.054 -0.226 1.00 0.00 C ATOM 46 CG ARG 1 3 3.944 0.812 -0.001 1.00 0.00 C ATOM 47 CD ARG 1 3 3.009 -0.032 0.866 1.00 0.00 C ATOM 48 NE ARG 1 3 1.664 -0.093 0.226 1.00 0.00 N ATOM 49 CZ ARG 1 3 0.589 0.012 0.958 1.00 0.00 C ATOM 50 NH1 ARG 1 3 0.690 0.072 2.259 1.00 0.00 N ATOM 51 NH2 ARG 1 3 -0.585 0.052 0.392 1.00 0.00 N ATOM 0 H ARG 1 3 4.408 -0.077 2.152 1.00 0.00 H new ATOM 0 HA ARG 1 3 7.031 -0.432 0.895 1.00 0.00 H new ATOM 0 HB2 ARG 1 3 5.751 0.424 -1.124 1.00 0.00 H new ATOM 0 HB3 ARG 1 3 5.052 -1.004 -0.388 1.00 0.00 H new ATOM 0 HG2 ARG 1 3 4.143 1.768 0.484 1.00 0.00 H new ATOM 0 HG3 ARG 1 3 3.470 1.032 -0.958 1.00 0.00 H new ATOM 0 HD2 ARG 1 3 3.414 -1.037 0.985 1.00 0.00 H new ATOM 0 HD3 ARG 1 3 2.930 0.400 1.864 1.00 0.00 H new ATOM 0 HE ARG 1 3 1.584 -0.217 -0.783 1.00 0.00 H new ATOM 0 HH11 ARG 1 3 1.608 0.037 2.701 1.00 0.00 H new ATOM 0 HH12 ARG 1 3 -0.150 0.154 2.832 1.00 0.00 H new ATOM 0 HH21 ARG 1 3 -0.663 0.001 -0.624 1.00 0.00 H new ATOM 0 HH22 ARG 1 3 -1.425 0.134 0.965 1.00 0.00 H new ATOM 65 N THR 1 4 7.840 1.950 0.596 1.00 0.00 N ATOM 66 CA THR 1 4 8.353 3.348 0.627 1.00 0.00 C ATOM 67 C THR 1 4 8.093 4.015 -0.724 1.00 0.00 C ATOM 68 O THR 1 4 8.737 3.713 -1.710 1.00 0.00 O ATOM 69 CB THR 1 4 9.858 3.338 0.907 1.00 0.00 C ATOM 70 OG1 THR 1 4 10.148 2.356 1.893 1.00 0.00 O ATOM 71 CG2 THR 1 4 10.294 4.715 1.409 1.00 0.00 C ATOM 0 H THR 1 4 8.478 1.261 0.199 1.00 0.00 H new ATOM 0 HA THR 1 4 7.842 3.903 1.414 1.00 0.00 H new ATOM 0 HB THR 1 4 10.398 3.102 -0.010 1.00 0.00 H new ATOM 0 HG1 THR 1 4 11.111 2.347 2.072 1.00 0.00 H new ATOM 0 HG21 THR 1 4 11.366 4.707 1.608 1.00 0.00 H new ATOM 0 HG22 THR 1 4 10.071 5.466 0.651 1.00 0.00 H new ATOM 0 HG23 THR 1 4 9.756 4.955 2.326 1.00 0.00 H new ATOM 79 N ARG 1 5 7.153 4.919 -0.783 1.00 0.00 N ATOM 80 CA ARG 1 5 6.851 5.589 -2.078 1.00 0.00 C ATOM 81 C ARG 1 5 7.997 6.531 -2.448 1.00 0.00 C ATOM 82 O ARG 1 5 7.890 7.328 -3.359 1.00 0.00 O ATOM 83 CB ARG 1 5 5.555 6.392 -1.956 1.00 0.00 C ATOM 84 CG ARG 1 5 5.043 6.736 -3.355 1.00 0.00 C ATOM 85 CD ARG 1 5 3.599 7.230 -3.261 1.00 0.00 C ATOM 86 NE ARG 1 5 3.090 7.541 -4.626 1.00 0.00 N ATOM 87 CZ ARG 1 5 3.404 8.673 -5.198 1.00 0.00 C ATOM 88 NH1 ARG 1 5 4.160 9.532 -4.573 1.00 0.00 N ATOM 89 NH2 ARG 1 5 2.960 8.942 -6.395 1.00 0.00 N ATOM 0 H ARG 1 5 6.583 5.221 0.007 1.00 0.00 H new ATOM 0 HA ARG 1 5 6.736 4.832 -2.853 1.00 0.00 H new ATOM 0 HB2 ARG 1 5 4.806 5.816 -1.413 1.00 0.00 H new ATOM 0 HB3 ARG 1 5 5.731 7.304 -1.386 1.00 0.00 H new ATOM 0 HG2 ARG 1 5 5.673 7.503 -3.806 1.00 0.00 H new ATOM 0 HG3 ARG 1 5 5.098 5.859 -4.000 1.00 0.00 H new ATOM 0 HD2 ARG 1 5 2.973 6.470 -2.792 1.00 0.00 H new ATOM 0 HD3 ARG 1 5 3.548 8.118 -2.631 1.00 0.00 H new ATOM 0 HE ARG 1 5 2.496 6.870 -5.114 1.00 0.00 H new ATOM 0 HH11 ARG 1 5 4.506 9.320 -3.637 1.00 0.00 H new ATOM 0 HH12 ARG 1 5 4.405 10.416 -5.020 1.00 0.00 H new ATOM 0 HH21 ARG 1 5 2.369 8.269 -6.883 1.00 0.00 H new ATOM 0 HH22 ARG 1 5 3.204 9.825 -6.843 1.00 0.00 H new ATOM 103 N GLY 1 6 9.094 6.446 -1.747 1.00 0.00 N ATOM 104 CA GLY 1 6 10.249 7.336 -2.055 1.00 0.00 C ATOM 105 C GLY 1 6 10.010 8.712 -1.433 1.00 0.00 C ATOM 106 O GLY 1 6 10.451 8.992 -0.335 1.00 0.00 O ATOM 0 H GLY 1 6 9.241 5.798 -0.973 1.00 0.00 H new ATOM 0 HA2 GLY 1 6 11.170 6.903 -1.664 1.00 0.00 H new ATOM 0 HA3 GLY 1 6 10.373 7.429 -3.134 1.00 0.00 H new ATOM 110 N LYS 1 7 9.315 9.577 -2.121 1.00 0.00 N ATOM 111 CA LYS 1 7 9.052 10.928 -1.555 1.00 0.00 C ATOM 112 C LYS 1 7 8.230 10.787 -0.273 1.00 0.00 C ATOM 113 O LYS 1 7 8.381 11.548 0.662 1.00 0.00 O ATOM 114 CB LYS 1 7 8.274 11.772 -2.571 1.00 0.00 C ATOM 115 CG LYS 1 7 9.226 12.295 -3.649 1.00 0.00 C ATOM 116 CD LYS 1 7 9.853 13.612 -3.182 1.00 0.00 C ATOM 117 CE LYS 1 7 10.809 14.136 -4.257 1.00 0.00 C ATOM 118 NZ LYS 1 7 12.107 13.409 -4.165 1.00 0.00 N ATOM 0 H LYS 1 7 8.920 9.407 -3.046 1.00 0.00 H new ATOM 0 HA LYS 1 7 9.999 11.418 -1.331 1.00 0.00 H new ATOM 0 HB2 LYS 1 7 7.487 11.173 -3.028 1.00 0.00 H new ATOM 0 HB3 LYS 1 7 7.787 12.607 -2.067 1.00 0.00 H new ATOM 0 HG2 LYS 1 7 10.005 11.560 -3.849 1.00 0.00 H new ATOM 0 HG3 LYS 1 7 8.686 12.448 -4.583 1.00 0.00 H new ATOM 0 HD2 LYS 1 7 9.073 14.348 -2.985 1.00 0.00 H new ATOM 0 HD3 LYS 1 7 10.391 13.459 -2.246 1.00 0.00 H new ATOM 0 HE2 LYS 1 7 10.372 13.998 -5.246 1.00 0.00 H new ATOM 0 HE3 LYS 1 7 10.969 15.206 -4.126 1.00 0.00 H new ATOM 0 HZ1 LYS 1 7 12.757 13.765 -4.895 1.00 0.00 H new ATOM 0 HZ2 LYS 1 7 12.525 13.562 -3.225 1.00 0.00 H new ATOM 0 HZ3 LYS 1 7 11.946 12.392 -4.310 1.00 0.00 H new ATOM 132 N ARG 1 8 7.362 9.812 -0.224 1.00 0.00 N ATOM 133 CA ARG 1 8 6.534 9.609 0.997 1.00 0.00 C ATOM 134 C ARG 1 8 6.505 8.124 1.369 1.00 0.00 C ATOM 135 O ARG 1 8 7.425 7.382 1.079 1.00 0.00 O ATOM 136 CB ARG 1 8 5.110 10.099 0.724 1.00 0.00 C ATOM 137 CG ARG 1 8 4.856 11.375 1.526 1.00 0.00 C ATOM 138 CD ARG 1 8 3.388 11.779 1.392 1.00 0.00 C ATOM 139 NE ARG 1 8 2.797 11.959 2.745 1.00 0.00 N ATOM 140 CZ ARG 1 8 2.887 10.999 3.623 1.00 0.00 C ATOM 141 NH1 ARG 1 8 3.641 9.962 3.380 1.00 0.00 N ATOM 142 NH2 ARG 1 8 2.215 11.070 4.739 1.00 0.00 N ATOM 0 H ARG 1 8 7.191 9.147 -0.979 1.00 0.00 H new ATOM 0 HA ARG 1 8 6.965 10.172 1.825 1.00 0.00 H new ATOM 0 HB2 ARG 1 8 4.977 10.292 -0.341 1.00 0.00 H new ATOM 0 HB3 ARG 1 8 4.389 9.331 1.002 1.00 0.00 H new ATOM 0 HG2 ARG 1 8 5.105 11.213 2.575 1.00 0.00 H new ATOM 0 HG3 ARG 1 8 5.499 12.178 1.165 1.00 0.00 H new ATOM 0 HD2 ARG 1 8 3.305 12.704 0.821 1.00 0.00 H new ATOM 0 HD3 ARG 1 8 2.838 11.015 0.842 1.00 0.00 H new ATOM 0 HE ARG 1 8 2.323 12.830 2.985 1.00 0.00 H new ATOM 0 HH11 ARG 1 8 4.160 9.903 2.504 1.00 0.00 H new ATOM 0 HH12 ARG 1 8 3.712 9.211 4.066 1.00 0.00 H new ATOM 0 HH21 ARG 1 8 1.619 11.877 4.925 1.00 0.00 H new ATOM 0 HH22 ARG 1 8 2.286 10.319 5.426 1.00 0.00 H new ATOM 156 N ARG 1 9 5.457 7.683 2.011 1.00 0.00 N ATOM 157 CA ARG 1 9 5.386 6.255 2.428 1.00 0.00 C ATOM 158 C ARG 1 9 3.934 5.863 2.696 1.00 0.00 C ATOM 159 O ARG 1 9 3.023 6.641 2.487 1.00 0.00 O ATOM 160 CB ARG 1 9 6.202 6.054 3.705 1.00 0.00 C ATOM 161 CG ARG 1 9 6.119 4.586 4.134 1.00 0.00 C ATOM 162 CD ARG 1 9 7.414 4.176 4.835 1.00 0.00 C ATOM 163 NE ARG 1 9 8.017 5.368 5.496 1.00 0.00 N ATOM 164 CZ ARG 1 9 9.196 5.282 6.050 1.00 0.00 C ATOM 165 NH1 ARG 1 9 9.844 4.151 6.035 1.00 0.00 N ATOM 166 NH2 ARG 1 9 9.725 6.330 6.621 1.00 0.00 N ATOM 0 H ARG 1 9 4.648 8.250 2.264 1.00 0.00 H new ATOM 0 HA ARG 1 9 5.789 5.632 1.630 1.00 0.00 H new ATOM 0 HB2 ARG 1 9 7.241 6.337 3.535 1.00 0.00 H new ATOM 0 HB3 ARG 1 9 5.822 6.698 4.498 1.00 0.00 H new ATOM 0 HG2 ARG 1 9 5.271 4.441 4.803 1.00 0.00 H new ATOM 0 HG3 ARG 1 9 5.950 3.952 3.263 1.00 0.00 H new ATOM 0 HD2 ARG 1 9 7.211 3.400 5.574 1.00 0.00 H new ATOM 0 HD3 ARG 1 9 8.113 3.754 4.113 1.00 0.00 H new ATOM 0 HE ARG 1 9 7.508 6.252 5.516 1.00 0.00 H new ATOM 0 HH11 ARG 1 9 9.430 3.332 5.590 1.00 0.00 H new ATOM 0 HH12 ARG 1 9 10.765 4.085 6.468 1.00 0.00 H new ATOM 0 HH21 ARG 1 9 9.217 7.215 6.634 1.00 0.00 H new ATOM 0 HH22 ARG 1 9 10.646 6.264 7.054 1.00 0.00 H new ATOM 180 N ILE 1 10 3.708 4.666 3.162 1.00 0.00 N ATOM 181 CA ILE 1 10 2.312 4.240 3.460 1.00 0.00 C ATOM 182 C ILE 1 10 2.329 2.829 4.059 1.00 0.00 C ATOM 183 O ILE 1 10 3.317 2.125 3.984 1.00 0.00 O ATOM 184 CB ILE 1 10 1.488 4.255 2.171 1.00 0.00 C ATOM 185 CG1 ILE 1 10 0.066 4.724 2.488 1.00 0.00 C ATOM 186 CG2 ILE 1 10 1.430 2.843 1.587 1.00 0.00 C ATOM 187 CD1 ILE 1 10 -0.087 6.197 2.097 1.00 0.00 C ATOM 0 H ILE 1 10 4.427 3.967 3.349 1.00 0.00 H new ATOM 0 HA ILE 1 10 1.862 4.927 4.177 1.00 0.00 H new ATOM 0 HB ILE 1 10 1.950 4.931 1.451 1.00 0.00 H new ATOM 0 HG12 ILE 1 10 -0.658 4.116 1.946 1.00 0.00 H new ATOM 0 HG13 ILE 1 10 -0.142 4.595 3.550 1.00 0.00 H new ATOM 0 HG21 ILE 1 10 0.843 2.853 0.669 1.00 0.00 H new ATOM 0 HG22 ILE 1 10 2.441 2.498 1.368 1.00 0.00 H new ATOM 0 HG23 ILE 1 10 0.965 2.170 2.307 1.00 0.00 H new ATOM 0 HD11 ILE 1 10 -1.100 6.530 2.323 1.00 0.00 H new ATOM 0 HD12 ILE 1 10 0.627 6.799 2.659 1.00 0.00 H new ATOM 0 HD13 ILE 1 10 0.103 6.312 1.030 1.00 0.00 H new ATOM 199 N ARG 1 11 1.249 2.416 4.665 1.00 0.00 N ATOM 200 CA ARG 1 11 1.219 1.062 5.290 1.00 0.00 C ATOM 201 C ARG 1 11 -0.018 0.288 4.809 1.00 0.00 C ATOM 202 O ARG 1 11 -1.053 0.862 4.528 1.00 0.00 O ATOM 203 CB ARG 1 11 1.158 1.215 6.813 1.00 0.00 C ATOM 204 CG ARG 1 11 2.271 2.156 7.289 1.00 0.00 C ATOM 205 CD ARG 1 11 3.581 1.375 7.435 1.00 0.00 C ATOM 206 NE ARG 1 11 3.436 0.347 8.504 1.00 0.00 N ATOM 207 CZ ARG 1 11 4.486 -0.070 9.159 1.00 0.00 C ATOM 208 NH1 ARG 1 11 5.668 0.404 8.871 1.00 0.00 N ATOM 209 NH2 ARG 1 11 4.357 -0.968 10.096 1.00 0.00 N ATOM 0 H ARG 1 11 0.388 2.956 4.754 1.00 0.00 H new ATOM 0 HA ARG 1 11 2.117 0.514 5.005 1.00 0.00 H new ATOM 0 HB2 ARG 1 11 0.186 1.609 7.109 1.00 0.00 H new ATOM 0 HB3 ARG 1 11 1.265 0.241 7.290 1.00 0.00 H new ATOM 0 HG2 ARG 1 11 2.400 2.971 6.577 1.00 0.00 H new ATOM 0 HG3 ARG 1 11 1.997 2.606 8.243 1.00 0.00 H new ATOM 0 HD2 ARG 1 11 3.838 0.897 6.490 1.00 0.00 H new ATOM 0 HD3 ARG 1 11 4.396 2.056 7.680 1.00 0.00 H new ATOM 0 HE ARG 1 11 2.515 -0.032 8.725 1.00 0.00 H new ATOM 0 HH11 ARG 1 11 5.772 1.101 8.134 1.00 0.00 H new ATOM 0 HH12 ARG 1 11 6.487 0.077 9.383 1.00 0.00 H new ATOM 0 HH21 ARG 1 11 3.436 -1.345 10.318 1.00 0.00 H new ATOM 0 HH22 ARG 1 11 5.178 -1.293 10.607 1.00 0.00 H new ATOM 223 N VAL 1 12 0.082 -1.012 4.727 1.00 0.00 N ATOM 224 CA VAL 1 12 -1.088 -1.840 4.308 1.00 0.00 C ATOM 225 C VAL 1 12 -0.996 -3.187 5.033 1.00 0.00 C ATOM 226 O VAL 1 12 -0.437 -4.140 4.524 1.00 0.00 O ATOM 227 CB VAL 1 12 -1.050 -2.043 2.784 1.00 0.00 C ATOM 228 CG1 VAL 1 12 0.322 -2.572 2.357 1.00 0.00 C ATOM 229 CG2 VAL 1 12 -2.121 -3.060 2.382 1.00 0.00 C ATOM 0 H VAL 1 12 0.930 -1.540 4.934 1.00 0.00 H new ATOM 0 HA VAL 1 12 -2.026 -1.347 4.564 1.00 0.00 H new ATOM 0 HB VAL 1 12 -1.237 -1.087 2.295 1.00 0.00 H new ATOM 0 HG11 VAL 1 12 0.338 -2.712 1.276 1.00 0.00 H new ATOM 0 HG12 VAL 1 12 1.093 -1.856 2.641 1.00 0.00 H new ATOM 0 HG13 VAL 1 12 0.514 -3.525 2.849 1.00 0.00 H new ATOM 0 HG21 VAL 1 12 -2.097 -3.206 1.302 1.00 0.00 H new ATOM 0 HG22 VAL 1 12 -1.927 -4.009 2.881 1.00 0.00 H new ATOM 0 HG23 VAL 1 12 -3.103 -2.690 2.676 1.00 0.00 H new ATOM 239 N PRO 1 13 -1.510 -3.247 6.237 1.00 0.00 N ATOM 240 CA PRO 1 13 -1.389 -4.452 7.098 1.00 0.00 C ATOM 241 C PRO 1 13 -0.046 -4.459 7.811 1.00 0.00 C ATOM 242 O PRO 1 13 0.349 -3.487 8.434 1.00 0.00 O ATOM 243 CB PRO 1 13 -2.535 -4.338 8.108 1.00 0.00 C ATOM 244 CG PRO 1 13 -3.196 -3.024 7.836 1.00 0.00 C ATOM 245 CD PRO 1 13 -2.264 -2.228 6.921 1.00 0.00 C ATOM 0 HA PRO 1 13 -1.445 -5.376 6.522 1.00 0.00 H new ATOM 0 HB2 PRO 1 13 -3.240 -5.161 7.992 1.00 0.00 H new ATOM 0 HB3 PRO 1 13 -2.160 -4.382 9.130 1.00 0.00 H new ATOM 0 HG2 PRO 1 13 -4.166 -3.173 7.361 1.00 0.00 H new ATOM 0 HG3 PRO 1 13 -3.375 -2.484 8.766 1.00 0.00 H new ATOM 0 HD2 PRO 1 13 -2.823 -1.606 6.222 1.00 0.00 H new ATOM 0 HD3 PRO 1 13 -1.615 -1.563 7.491 1.00 0.00 H new ATOM 253 N PRO 1 14 0.657 -5.543 7.694 1.00 0.00 N ATOM 254 CA PRO 1 14 1.996 -5.708 8.296 1.00 0.00 C ATOM 255 C PRO 1 14 3.097 -5.363 7.287 1.00 0.00 C ATOM 256 O PRO 1 14 4.226 -5.800 7.400 1.00 0.00 O ATOM 257 CB PRO 1 14 2.017 -7.192 8.658 1.00 0.00 C ATOM 258 CG PRO 1 14 1.194 -7.873 7.604 1.00 0.00 C ATOM 259 CD PRO 1 14 0.273 -6.814 6.988 1.00 0.00 C ATOM 0 HA PRO 1 14 2.176 -5.054 9.150 1.00 0.00 H new ATOM 0 HB2 PRO 1 14 3.036 -7.579 8.671 1.00 0.00 H new ATOM 0 HB3 PRO 1 14 1.600 -7.360 9.651 1.00 0.00 H new ATOM 0 HG2 PRO 1 14 1.836 -8.314 6.841 1.00 0.00 H new ATOM 0 HG3 PRO 1 14 0.610 -8.685 8.038 1.00 0.00 H new ATOM 0 HD2 PRO 1 14 0.422 -6.733 5.911 1.00 0.00 H new ATOM 0 HD3 PRO 1 14 -0.778 -7.057 7.147 1.00 0.00 H new