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+ 180:sc=-0.00261 (180deg=-0.00261) USER MOD Single : 1 4 THR OG1 : rot 66:sc= 1.02 USER MOD Single : 1 7 LYS NZ :NH3+ 155:sc= -0.231 (180deg=-1.23) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG 1 1 3.113 -4.832 5.717 1.00 0.00 N ATOM 2 CA ARG 1 1 3.890 -4.348 4.537 1.00 0.00 C ATOM 3 C ARG 1 1 3.578 -2.873 4.287 1.00 0.00 C ATOM 4 O ARG 1 1 2.440 -2.450 4.350 1.00 0.00 O ATOM 5 CB ARG 1 1 3.499 -5.155 3.295 1.00 0.00 C ATOM 6 CG ARG 1 1 3.958 -4.418 2.037 1.00 0.00 C ATOM 7 CD ARG 1 1 2.778 -3.655 1.432 1.00 0.00 C ATOM 8 NE ARG 1 1 2.120 -4.500 0.395 1.00 0.00 N ATOM 9 CZ ARG 1 1 0.826 -4.445 0.234 1.00 0.00 C ATOM 10 NH1 ARG 1 1 0.107 -3.671 1.000 1.00 0.00 N ATOM 11 NH2 ARG 1 1 0.252 -5.159 -0.694 1.00 0.00 N ATOM 0 H3 ARG 1 1 3.327 -5.836 5.885 1.00 0.00 H new ATOM 0 HA ARG 1 1 4.954 -4.472 4.737 1.00 0.00 H new ATOM 0 HB2 ARG 1 1 3.954 -6.145 3.335 1.00 0.00 H new ATOM 0 HB3 ARG 1 1 2.419 -5.301 3.269 1.00 0.00 H new ATOM 0 HG2 ARG 1 1 4.764 -3.727 2.282 1.00 0.00 H new ATOM 0 HG3 ARG 1 1 4.356 -5.128 1.312 1.00 0.00 H new ATOM 0 HD2 ARG 1 1 2.062 -3.393 2.211 1.00 0.00 H new ATOM 0 HD3 ARG 1 1 3.123 -2.721 0.990 1.00 0.00 H new ATOM 0 HE ARG 1 1 2.681 -5.121 -0.188 1.00 0.00 H new ATOM 0 HH11 ARG 1 1 0.556 -3.110 1.724 1.00 0.00 H new ATOM 0 HH12 ARG 1 1 -0.904 -3.627 0.875 1.00 0.00 H new ATOM 0 HH21 ARG 1 1 0.814 -5.761 -1.295 1.00 0.00 H new ATOM 0 HH22 ARG 1 1 -0.759 -5.115 -0.819 1.00 0.00 H new ATOM 25 N VAL 1 2 4.577 -2.090 3.988 1.00 0.00 N ATOM 26 CA VAL 1 2 4.339 -0.648 3.718 1.00 0.00 C ATOM 27 C VAL 1 2 4.895 -0.306 2.335 1.00 0.00 C ATOM 28 O VAL 1 2 5.980 -0.716 1.975 1.00 0.00 O ATOM 29 CB VAL 1 2 5.049 0.198 4.775 1.00 0.00 C ATOM 30 CG1 VAL 1 2 6.528 -0.185 4.827 1.00 0.00 C ATOM 31 CG2 VAL 1 2 4.921 1.681 4.417 1.00 0.00 C ATOM 0 H VAL 1 2 5.550 -2.389 3.919 1.00 0.00 H new ATOM 0 HA VAL 1 2 3.270 -0.439 3.752 1.00 0.00 H new ATOM 0 HB VAL 1 2 4.591 0.018 5.748 1.00 0.00 H new ATOM 0 HG11 VAL 1 2 7.034 0.418 5.581 1.00 0.00 H new ATOM 0 HG12 VAL 1 2 6.622 -1.240 5.084 1.00 0.00 H new ATOM 0 HG13 VAL 1 2 6.984 -0.007 3.853 1.00 0.00 H new ATOM 0 HG21 VAL 1 2 5.428 2.283 5.172 1.00 0.00 H new ATOM 0 HG22 VAL 1 2 5.377 1.861 3.443 1.00 0.00 H new ATOM 0 HG23 VAL 1 2 3.867 1.957 4.381 1.00 0.00 H new ATOM 41 N ARG 1 3 4.162 0.436 1.552 1.00 0.00 N ATOM 42 CA ARG 1 3 4.656 0.789 0.192 1.00 0.00 C ATOM 43 C ARG 1 3 5.378 2.134 0.249 1.00 0.00 C ATOM 44 O ARG 1 3 4.769 3.180 0.146 1.00 0.00 O ATOM 45 CB ARG 1 3 3.474 0.884 -0.778 1.00 0.00 C ATOM 46 CG ARG 1 3 3.077 -0.518 -1.250 1.00 0.00 C ATOM 47 CD ARG 1 3 2.084 -0.404 -2.407 1.00 0.00 C ATOM 48 NE ARG 1 3 0.743 -0.032 -1.873 1.00 0.00 N ATOM 49 CZ ARG 1 3 0.062 -0.892 -1.165 1.00 0.00 C ATOM 50 NH1 ARG 1 3 0.565 -2.070 -0.912 1.00 0.00 N ATOM 51 NH2 ARG 1 3 -1.121 -0.577 -0.716 1.00 0.00 N ATOM 0 H ARG 1 3 3.245 0.812 1.794 1.00 0.00 H new ATOM 0 HA ARG 1 3 5.345 0.018 -0.155 1.00 0.00 H new ATOM 0 HB2 ARG 1 3 2.628 1.366 -0.289 1.00 0.00 H new ATOM 0 HB3 ARG 1 3 3.743 1.503 -1.634 1.00 0.00 H new ATOM 0 HG2 ARG 1 3 3.961 -1.070 -1.569 1.00 0.00 H new ATOM 0 HG3 ARG 1 3 2.631 -1.078 -0.428 1.00 0.00 H new ATOM 0 HD2 ARG 1 3 2.425 0.346 -3.121 1.00 0.00 H new ATOM 0 HD3 ARG 1 3 2.024 -1.351 -2.944 1.00 0.00 H new ATOM 0 HE ARG 1 3 0.358 0.894 -2.061 1.00 0.00 H new ATOM 0 HH11 ARG 1 3 1.489 -2.317 -1.267 1.00 0.00 H new ATOM 0 HH12 ARG 1 3 0.034 -2.743 -0.359 1.00 0.00 H new ATOM 0 HH21 ARG 1 3 -1.515 0.342 -0.918 1.00 0.00 H new ATOM 0 HH22 ARG 1 3 -1.652 -1.250 -0.163 1.00 0.00 H new ATOM 65 N THR 1 4 6.673 2.117 0.413 1.00 0.00 N ATOM 66 CA THR 1 4 7.432 3.399 0.467 1.00 0.00 C ATOM 67 C THR 1 4 7.306 4.120 -0.876 1.00 0.00 C ATOM 68 O THR 1 4 8.291 4.462 -1.500 1.00 0.00 O ATOM 69 CB THR 1 4 8.907 3.111 0.754 1.00 0.00 C ATOM 70 OG1 THR 1 4 9.568 2.774 -0.457 1.00 0.00 O ATOM 71 CG2 THR 1 4 9.018 1.947 1.741 1.00 0.00 C ATOM 0 H THR 1 4 7.237 1.273 0.512 1.00 0.00 H new ATOM 0 HA THR 1 4 7.026 4.028 1.259 1.00 0.00 H new ATOM 0 HB THR 1 4 9.373 3.997 1.186 1.00 0.00 H new ATOM 0 HG1 THR 1 4 9.576 3.552 -1.053 1.00 0.00 H new ATOM 0 HG21 THR 1 4 10.069 1.742 1.945 1.00 0.00 H new ATOM 0 HG22 THR 1 4 8.512 2.208 2.670 1.00 0.00 H new ATOM 0 HG23 THR 1 4 8.552 1.060 1.311 1.00 0.00 H new ATOM 79 N ARG 1 5 6.105 4.352 -1.328 1.00 0.00 N ATOM 80 CA ARG 1 5 5.929 5.036 -2.641 1.00 0.00 C ATOM 81 C ARG 1 5 6.954 6.162 -2.774 1.00 0.00 C ATOM 82 O ARG 1 5 6.981 7.088 -1.987 1.00 0.00 O ATOM 83 CB ARG 1 5 4.518 5.621 -2.734 1.00 0.00 C ATOM 84 CG ARG 1 5 4.265 6.096 -4.166 1.00 0.00 C ATOM 85 CD ARG 1 5 2.928 6.833 -4.228 1.00 0.00 C ATOM 86 NE ARG 1 5 2.151 6.355 -5.406 1.00 0.00 N ATOM 87 CZ ARG 1 5 2.463 6.769 -6.605 1.00 0.00 C ATOM 88 NH1 ARG 1 5 3.454 7.602 -6.772 1.00 0.00 N ATOM 89 NH2 ARG 1 5 1.783 6.349 -7.636 1.00 0.00 N ATOM 0 H ARG 1 5 5.241 4.099 -0.848 1.00 0.00 H new ATOM 0 HA ARG 1 5 6.075 4.313 -3.444 1.00 0.00 H new ATOM 0 HB2 ARG 1 5 3.780 4.870 -2.451 1.00 0.00 H new ATOM 0 HB3 ARG 1 5 4.409 6.452 -2.038 1.00 0.00 H new ATOM 0 HG2 ARG 1 5 5.071 6.754 -4.490 1.00 0.00 H new ATOM 0 HG3 ARG 1 5 4.255 5.245 -4.847 1.00 0.00 H new ATOM 0 HD2 ARG 1 5 2.363 6.661 -3.312 1.00 0.00 H new ATOM 0 HD3 ARG 1 5 3.096 7.907 -4.301 1.00 0.00 H new ATOM 0 HE ARG 1 5 1.376 5.705 -5.276 1.00 0.00 H new ATOM 0 HH11 ARG 1 5 3.986 7.930 -5.966 1.00 0.00 H new ATOM 0 HH12 ARG 1 5 3.697 7.925 -7.709 1.00 0.00 H new ATOM 0 HH21 ARG 1 5 1.009 5.698 -7.505 1.00 0.00 H new ATOM 0 HH22 ARG 1 5 2.026 6.672 -8.573 1.00 0.00 H new ATOM 103 N GLY 1 6 7.801 6.089 -3.765 1.00 0.00 N ATOM 104 CA GLY 1 6 8.827 7.154 -3.949 1.00 0.00 C ATOM 105 C GLY 1 6 9.416 7.535 -2.591 1.00 0.00 C ATOM 106 O GLY 1 6 10.369 6.940 -2.129 1.00 0.00 O ATOM 0 H GLY 1 6 7.826 5.338 -4.455 1.00 0.00 H new ATOM 0 HA2 GLY 1 6 9.616 6.803 -4.614 1.00 0.00 H new ATOM 0 HA3 GLY 1 6 8.378 8.028 -4.421 1.00 0.00 H new ATOM 110 N LYS 1 7 8.858 8.523 -1.945 1.00 0.00 N ATOM 111 CA LYS 1 7 9.392 8.930 -0.616 1.00 0.00 C ATOM 112 C LYS 1 7 8.277 8.841 0.425 1.00 0.00 C ATOM 113 O LYS 1 7 8.499 9.013 1.606 1.00 0.00 O ATOM 114 CB LYS 1 7 9.912 10.371 -0.687 1.00 0.00 C ATOM 115 CG LYS 1 7 11.009 10.476 -1.750 1.00 0.00 C ATOM 116 CD LYS 1 7 11.355 11.949 -1.985 1.00 0.00 C ATOM 117 CE LYS 1 7 12.330 12.067 -3.158 1.00 0.00 C ATOM 118 NZ LYS 1 7 11.775 11.349 -4.341 1.00 0.00 N ATOM 0 H LYS 1 7 8.060 9.063 -2.279 1.00 0.00 H new ATOM 0 HA LYS 1 7 10.210 8.266 -0.335 1.00 0.00 H new ATOM 0 HB2 LYS 1 7 9.094 11.051 -0.927 1.00 0.00 H new ATOM 0 HB3 LYS 1 7 10.304 10.674 0.284 1.00 0.00 H new ATOM 0 HG2 LYS 1 7 11.896 9.930 -1.427 1.00 0.00 H new ATOM 0 HG3 LYS 1 7 10.673 10.018 -2.680 1.00 0.00 H new ATOM 0 HD2 LYS 1 7 10.448 12.517 -2.194 1.00 0.00 H new ATOM 0 HD3 LYS 1 7 11.799 12.377 -1.086 1.00 0.00 H new ATOM 0 HE2 LYS 1 7 12.497 13.116 -3.402 1.00 0.00 H new ATOM 0 HE3 LYS 1 7 13.297 11.645 -2.884 1.00 0.00 H new ATOM 0 HZ1 LYS 1 7 12.175 11.754 -5.212 1.00 0.00 H new ATOM 0 HZ2 LYS 1 7 12.023 10.341 -4.283 1.00 0.00 H new ATOM 0 HZ3 LYS 1 7 10.740 11.451 -4.355 1.00 0.00 H new ATOM 132 N ARG 1 8 7.066 8.580 0.003 1.00 0.00 N ATOM 133 CA ARG 1 8 5.946 8.496 0.979 1.00 0.00 C ATOM 134 C ARG 1 8 5.909 7.105 1.615 1.00 0.00 C ATOM 135 O ARG 1 8 6.676 6.228 1.262 1.00 0.00 O ATOM 136 CB ARG 1 8 4.625 8.766 0.254 1.00 0.00 C ATOM 137 CG ARG 1 8 4.458 10.272 0.060 1.00 0.00 C ATOM 138 CD ARG 1 8 3.913 10.894 1.347 1.00 0.00 C ATOM 139 NE ARG 1 8 3.343 12.235 1.047 1.00 0.00 N ATOM 140 CZ ARG 1 8 4.121 13.185 0.610 1.00 0.00 C ATOM 141 NH1 ARG 1 8 5.406 12.979 0.505 1.00 0.00 N ATOM 142 NH2 ARG 1 8 3.619 14.345 0.287 1.00 0.00 N ATOM 0 H ARG 1 8 6.808 8.423 -0.971 1.00 0.00 H new ATOM 0 HA ARG 1 8 6.094 9.239 1.763 1.00 0.00 H new ATOM 0 HB2 ARG 1 8 4.616 8.260 -0.711 1.00 0.00 H new ATOM 0 HB3 ARG 1 8 3.791 8.367 0.831 1.00 0.00 H new ATOM 0 HG2 ARG 1 8 5.415 10.725 -0.198 1.00 0.00 H new ATOM 0 HG3 ARG 1 8 3.778 10.470 -0.769 1.00 0.00 H new ATOM 0 HD2 ARG 1 8 3.147 10.250 1.779 1.00 0.00 H new ATOM 0 HD3 ARG 1 8 4.709 10.983 2.086 1.00 0.00 H new ATOM 0 HE ARG 1 8 2.347 12.410 1.183 1.00 0.00 H new ATOM 0 HH11 ARG 1 8 5.800 12.075 0.765 1.00 0.00 H new ATOM 0 HH12 ARG 1 8 6.015 13.722 0.163 1.00 0.00 H new ATOM 0 HH21 ARG 1 8 2.616 14.510 0.376 1.00 0.00 H new ATOM 0 HH22 ARG 1 8 4.229 15.087 -0.055 1.00 0.00 H new ATOM 156 N ARG 1 9 5.023 6.892 2.553 1.00 0.00 N ATOM 157 CA ARG 1 9 4.947 5.560 3.214 1.00 0.00 C ATOM 158 C ARG 1 9 3.484 5.180 3.447 1.00 0.00 C ATOM 159 O ARG 1 9 2.793 5.788 4.242 1.00 0.00 O ATOM 160 CB ARG 1 9 5.667 5.615 4.561 1.00 0.00 C ATOM 161 CG ARG 1 9 7.179 5.529 4.330 1.00 0.00 C ATOM 162 CD ARG 1 9 7.627 4.067 4.363 1.00 0.00 C ATOM 163 NE ARG 1 9 8.985 3.952 3.760 1.00 0.00 N ATOM 164 CZ ARG 1 9 10.039 4.293 4.452 1.00 0.00 C ATOM 165 NH1 ARG 1 9 9.905 4.738 5.671 1.00 0.00 N ATOM 166 NH2 ARG 1 9 11.227 4.188 3.924 1.00 0.00 N ATOM 0 H ARG 1 9 4.351 7.583 2.888 1.00 0.00 H new ATOM 0 HA ARG 1 9 5.420 4.817 2.572 1.00 0.00 H new ATOM 0 HB2 ARG 1 9 5.419 6.540 5.082 1.00 0.00 H new ATOM 0 HB3 ARG 1 9 5.337 4.793 5.197 1.00 0.00 H new ATOM 0 HG2 ARG 1 9 7.435 5.976 3.369 1.00 0.00 H new ATOM 0 HG3 ARG 1 9 7.706 6.098 5.096 1.00 0.00 H new ATOM 0 HD2 ARG 1 9 7.641 3.703 5.390 1.00 0.00 H new ATOM 0 HD3 ARG 1 9 6.919 3.446 3.814 1.00 0.00 H new ATOM 0 HE ARG 1 9 9.091 3.607 2.806 1.00 0.00 H new ATOM 0 HH11 ARG 1 9 8.976 4.820 6.085 1.00 0.00 H new ATOM 0 HH12 ARG 1 9 10.729 5.004 6.210 1.00 0.00 H new ATOM 0 HH21 ARG 1 9 11.333 3.840 2.971 1.00 0.00 H new ATOM 0 HH22 ARG 1 9 12.050 4.454 4.464 1.00 0.00 H new ATOM 180 N ILE 1 10 3.006 4.177 2.764 1.00 0.00 N ATOM 181 CA ILE 1 10 1.584 3.771 2.944 1.00 0.00 C ATOM 182 C ILE 1 10 1.529 2.416 3.658 1.00 0.00 C ATOM 183 O ILE 1 10 1.472 1.376 3.031 1.00 0.00 O ATOM 184 CB ILE 1 10 0.905 3.673 1.575 1.00 0.00 C ATOM 185 CG1 ILE 1 10 1.423 4.799 0.677 1.00 0.00 C ATOM 186 CG2 ILE 1 10 -0.607 3.825 1.746 1.00 0.00 C ATOM 187 CD1 ILE 1 10 1.076 6.154 1.302 1.00 0.00 C ATOM 0 H ILE 1 10 3.536 3.623 2.092 1.00 0.00 H new ATOM 0 HA ILE 1 10 1.062 4.513 3.547 1.00 0.00 H new ATOM 0 HB ILE 1 10 1.128 2.706 1.124 1.00 0.00 H new ATOM 0 HG12 ILE 1 10 2.502 4.711 0.551 1.00 0.00 H new ATOM 0 HG13 ILE 1 10 0.979 4.720 -0.315 1.00 0.00 H new ATOM 0 HG21 ILE 1 10 -1.092 3.756 0.772 1.00 0.00 H new ATOM 0 HG22 ILE 1 10 -0.981 3.033 2.395 1.00 0.00 H new ATOM 0 HG23 ILE 1 10 -0.827 4.795 2.193 1.00 0.00 H new ATOM 0 HD11 ILE 1 10 1.445 6.955 0.662 1.00 0.00 H new ATOM 0 HD12 ILE 1 10 -0.006 6.241 1.405 1.00 0.00 H new ATOM 0 HD13 ILE 1 10 1.541 6.231 2.285 1.00 0.00 H new ATOM 199 N ARG 1 11 1.559 2.418 4.962 1.00 0.00 N ATOM 200 CA ARG 1 11 1.522 1.128 5.709 1.00 0.00 C ATOM 201 C ARG 1 11 0.298 0.305 5.279 1.00 0.00 C ATOM 202 O ARG 1 11 -0.773 0.836 5.058 1.00 0.00 O ATOM 203 CB ARG 1 11 1.432 1.420 7.210 1.00 0.00 C ATOM 204 CG ARG 1 11 2.801 1.864 7.739 1.00 0.00 C ATOM 205 CD ARG 1 11 3.640 0.635 8.099 1.00 0.00 C ATOM 206 NE ARG 1 11 3.546 0.376 9.565 1.00 0.00 N ATOM 207 CZ ARG 1 11 3.543 -0.850 10.014 1.00 0.00 C ATOM 208 NH1 ARG 1 11 3.643 -1.851 9.183 1.00 0.00 N ATOM 209 NH2 ARG 1 11 3.434 -1.076 11.294 1.00 0.00 N ATOM 0 H ARG 1 11 1.607 3.255 5.542 1.00 0.00 H new ATOM 0 HA ARG 1 11 2.427 0.561 5.492 1.00 0.00 H new ATOM 0 HB2 ARG 1 11 0.692 2.198 7.394 1.00 0.00 H new ATOM 0 HB3 ARG 1 11 1.098 0.530 7.743 1.00 0.00 H new ATOM 0 HG2 ARG 1 11 3.317 2.460 6.986 1.00 0.00 H new ATOM 0 HG3 ARG 1 11 2.674 2.499 8.616 1.00 0.00 H new ATOM 0 HD2 ARG 1 11 3.288 -0.234 7.543 1.00 0.00 H new ATOM 0 HD3 ARG 1 11 4.680 0.796 7.814 1.00 0.00 H new ATOM 0 HE ARG 1 11 3.484 1.158 10.217 1.00 0.00 H new ATOM 0 HH11 ARG 1 11 3.724 -1.676 8.181 1.00 0.00 H new ATOM 0 HH12 ARG 1 11 3.641 -2.808 9.535 1.00 0.00 H new ATOM 0 HH21 ARG 1 11 3.351 -0.295 11.945 1.00 0.00 H new ATOM 0 HH22 ARG 1 11 3.432 -2.034 11.644 1.00 0.00 H new ATOM 223 N VAL 1 12 0.451 -0.989 5.175 1.00 0.00 N ATOM 224 CA VAL 1 12 -0.695 -1.860 4.775 1.00 0.00 C ATOM 225 C VAL 1 12 -0.508 -3.223 5.448 1.00 0.00 C ATOM 226 O VAL 1 12 0.001 -4.155 4.853 1.00 0.00 O ATOM 227 CB VAL 1 12 -0.710 -2.011 3.244 1.00 0.00 C ATOM 228 CG1 VAL 1 12 -1.701 -3.102 2.831 1.00 0.00 C ATOM 229 CG2 VAL 1 12 -1.138 -0.685 2.608 1.00 0.00 C ATOM 0 H VAL 1 12 1.326 -1.483 5.351 1.00 0.00 H new ATOM 0 HA VAL 1 12 -1.644 -1.423 5.086 1.00 0.00 H new ATOM 0 HB VAL 1 12 0.290 -2.285 2.906 1.00 0.00 H new ATOM 0 HG11 VAL 1 12 -1.703 -3.200 1.745 1.00 0.00 H new ATOM 0 HG12 VAL 1 12 -1.406 -4.050 3.280 1.00 0.00 H new ATOM 0 HG13 VAL 1 12 -2.701 -2.834 3.173 1.00 0.00 H new ATOM 0 HG21 VAL 1 12 -1.150 -0.789 1.523 1.00 0.00 H new ATOM 0 HG22 VAL 1 12 -2.136 -0.419 2.958 1.00 0.00 H new ATOM 0 HG23 VAL 1 12 -0.434 0.098 2.890 1.00 0.00 H new ATOM 239 N PRO 1 13 -0.882 -3.321 6.699 1.00 0.00 N ATOM 240 CA PRO 1 13 -0.701 -4.564 7.493 1.00 0.00 C ATOM 241 C PRO 1 13 0.763 -4.747 7.860 1.00 0.00 C ATOM 242 O PRO 1 13 1.375 -3.894 8.478 1.00 0.00 O ATOM 243 CB PRO 1 13 -1.551 -4.361 8.751 1.00 0.00 C ATOM 244 CG PRO 1 13 -1.731 -2.884 8.897 1.00 0.00 C ATOM 245 CD PRO 1 13 -1.541 -2.267 7.510 1.00 0.00 C ATOM 0 HA PRO 1 13 -1.001 -5.454 6.939 1.00 0.00 H new ATOM 0 HB2 PRO 1 13 -2.514 -4.863 8.656 1.00 0.00 H new ATOM 0 HB3 PRO 1 13 -1.057 -4.782 9.627 1.00 0.00 H new ATOM 0 HG2 PRO 1 13 -2.722 -2.654 9.288 1.00 0.00 H new ATOM 0 HG3 PRO 1 13 -1.007 -2.476 9.602 1.00 0.00 H new ATOM 0 HD2 PRO 1 13 -2.497 -1.976 7.075 1.00 0.00 H new ATOM 0 HD3 PRO 1 13 -0.927 -1.368 7.560 1.00 0.00 H new ATOM 253 N PRO 1 14 1.319 -5.846 7.454 1.00 0.00 N ATOM 254 CA PRO 1 14 2.738 -6.174 7.698 1.00 0.00 C ATOM 255 C PRO 1 14 3.613 -5.738 6.517 1.00 0.00 C ATOM 256 O PRO 1 14 4.716 -6.213 6.330 1.00 0.00 O ATOM 257 CB PRO 1 14 2.711 -7.695 7.838 1.00 0.00 C ATOM 258 CG PRO 1 14 1.622 -8.162 6.917 1.00 0.00 C ATOM 259 CD PRO 1 14 0.663 -6.987 6.710 1.00 0.00 C ATOM 0 HA PRO 1 14 3.158 -5.670 8.568 1.00 0.00 H new ATOM 0 HB2 PRO 1 14 3.671 -8.132 7.564 1.00 0.00 H new ATOM 0 HB3 PRO 1 14 2.509 -7.991 8.867 1.00 0.00 H new ATOM 0 HG2 PRO 1 14 2.039 -8.490 5.965 1.00 0.00 H new ATOM 0 HG3 PRO 1 14 1.097 -9.015 7.345 1.00 0.00 H new ATOM 0 HD2 PRO 1 14 0.538 -6.755 5.652 1.00 0.00 H new ATOM 0 HD3 PRO 1 14 -0.328 -7.206 7.107 1.00 0.00 H new