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= -0.0078 (180deg=-0.0078) 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 5.469 -3.855 5.209 1.00 0.00 N ATOM 2 CA ARG 1 1 5.974 -3.328 3.906 1.00 0.00 C ATOM 3 C ARG 1 1 5.682 -1.829 3.813 1.00 0.00 C ATOM 4 O ARG 1 1 4.903 -1.289 4.574 1.00 0.00 O ATOM 5 CB ARG 1 1 5.267 -4.041 2.751 1.00 0.00 C ATOM 6 CG ARG 1 1 3.754 -3.866 2.883 1.00 0.00 C ATOM 7 CD ARG 1 1 3.109 -3.921 1.497 1.00 0.00 C ATOM 8 NE ARG 1 1 4.005 -3.258 0.506 1.00 0.00 N ATOM 9 CZ ARG 1 1 4.273 -1.986 0.619 1.00 0.00 C ATOM 10 NH1 ARG 1 1 3.757 -1.296 1.600 1.00 0.00 N ATOM 11 NH2 ARG 1 1 5.058 -1.405 -0.245 1.00 0.00 N ATOM 0 H3 ARG 1 1 5.668 -4.874 5.272 1.00 0.00 H new ATOM 0 HA ARG 1 1 7.048 -3.503 3.844 1.00 0.00 H new ATOM 0 HB2 ARG 1 1 5.607 -3.635 1.798 1.00 0.00 H new ATOM 0 HB3 ARG 1 1 5.522 -5.101 2.755 1.00 0.00 H new ATOM 0 HG2 ARG 1 1 3.341 -4.649 3.519 1.00 0.00 H new ATOM 0 HG3 ARG 1 1 3.528 -2.914 3.363 1.00 0.00 H new ATOM 0 HD2 ARG 1 1 2.932 -4.957 1.207 1.00 0.00 H new ATOM 0 HD3 ARG 1 1 2.139 -3.425 1.515 1.00 0.00 H new ATOM 0 HE ARG 1 1 4.408 -3.798 -0.259 1.00 0.00 H new ATOM 0 HH11 ARG 1 1 3.145 -1.751 2.277 1.00 0.00 H new ATOM 0 HH12 ARG 1 1 3.966 -0.302 1.689 1.00 0.00 H new ATOM 0 HH21 ARG 1 1 5.463 -1.945 -1.010 1.00 0.00 H new ATOM 0 HH22 ARG 1 1 5.267 -0.411 -0.156 1.00 0.00 H new ATOM 25 N VAL 1 2 6.289 -1.157 2.875 1.00 0.00 N ATOM 26 CA VAL 1 2 6.043 0.302 2.724 1.00 0.00 C ATOM 27 C VAL 1 2 6.107 0.661 1.239 1.00 0.00 C ATOM 28 O VAL 1 2 7.129 0.516 0.599 1.00 0.00 O ATOM 29 CB VAL 1 2 7.112 1.086 3.484 1.00 0.00 C ATOM 30 CG1 VAL 1 2 6.693 2.553 3.589 1.00 0.00 C ATOM 31 CG2 VAL 1 2 7.275 0.502 4.890 1.00 0.00 C ATOM 0 H VAL 1 2 6.946 -1.557 2.205 1.00 0.00 H new ATOM 0 HA VAL 1 2 5.062 0.554 3.127 1.00 0.00 H new ATOM 0 HB VAL 1 2 8.059 1.015 2.949 1.00 0.00 H new ATOM 0 HG11 VAL 1 2 7.456 3.111 4.131 1.00 0.00 H new ATOM 0 HG12 VAL 1 2 6.579 2.971 2.589 1.00 0.00 H new ATOM 0 HG13 VAL 1 2 5.745 2.623 4.122 1.00 0.00 H new ATOM 0 HG21 VAL 1 2 8.038 1.062 5.431 1.00 0.00 H new ATOM 0 HG22 VAL 1 2 6.327 0.570 5.424 1.00 0.00 H new ATOM 0 HG23 VAL 1 2 7.576 -0.543 4.817 1.00 0.00 H new ATOM 41 N ARG 1 3 5.023 1.127 0.680 1.00 0.00 N ATOM 42 CA ARG 1 3 5.034 1.485 -0.766 1.00 0.00 C ATOM 43 C ARG 1 3 5.992 2.655 -0.990 1.00 0.00 C ATOM 44 O ARG 1 3 6.150 3.138 -2.093 1.00 0.00 O ATOM 45 CB ARG 1 3 3.623 1.888 -1.206 1.00 0.00 C ATOM 46 CG ARG 1 3 3.026 0.795 -2.098 1.00 0.00 C ATOM 47 CD ARG 1 3 2.297 -0.230 -1.228 1.00 0.00 C ATOM 48 NE ARG 1 3 0.886 0.206 -1.029 1.00 0.00 N ATOM 49 CZ ARG 1 3 0.192 -0.269 -0.032 1.00 0.00 C ATOM 50 NH1 ARG 1 3 0.706 -1.186 0.742 1.00 0.00 N ATOM 51 NH2 ARG 1 3 -1.019 0.168 0.187 1.00 0.00 N ATOM 0 H ARG 1 3 4.135 1.274 1.160 1.00 0.00 H new ATOM 0 HA ARG 1 3 5.363 0.626 -1.351 1.00 0.00 H new ATOM 0 HB2 ARG 1 3 2.990 2.043 -0.332 1.00 0.00 H new ATOM 0 HB3 ARG 1 3 3.657 2.834 -1.747 1.00 0.00 H new ATOM 0 HG2 ARG 1 3 2.335 1.235 -2.817 1.00 0.00 H new ATOM 0 HG3 ARG 1 3 3.815 0.307 -2.671 1.00 0.00 H new ATOM 0 HD2 ARG 1 3 2.323 -1.211 -1.703 1.00 0.00 H new ATOM 0 HD3 ARG 1 3 2.798 -0.329 -0.265 1.00 0.00 H new ATOM 0 HE ARG 1 3 0.463 0.875 -1.672 1.00 0.00 H new ATOM 0 HH11 ARG 1 3 1.650 -1.531 0.567 1.00 0.00 H new ATOM 0 HH12 ARG 1 3 0.164 -1.558 1.522 1.00 0.00 H new ATOM 0 HH21 ARG 1 3 -1.422 0.881 -0.422 1.00 0.00 H new ATOM 0 HH22 ARG 1 3 -1.562 -0.203 0.967 1.00 0.00 H new ATOM 65 N THR 1 4 6.633 3.117 0.049 1.00 0.00 N ATOM 66 CA THR 1 4 7.569 4.266 -0.107 1.00 0.00 C ATOM 67 C THR 1 4 7.142 5.110 -1.308 1.00 0.00 C ATOM 68 O THR 1 4 7.791 5.116 -2.335 1.00 0.00 O ATOM 69 CB THR 1 4 8.990 3.743 -0.332 1.00 0.00 C ATOM 70 OG1 THR 1 4 9.299 2.772 0.658 1.00 0.00 O ATOM 71 CG2 THR 1 4 9.981 4.904 -0.237 1.00 0.00 C ATOM 0 H THR 1 4 6.549 2.749 0.997 1.00 0.00 H new ATOM 0 HA THR 1 4 7.546 4.877 0.795 1.00 0.00 H new ATOM 0 HB THR 1 4 9.058 3.288 -1.320 1.00 0.00 H new ATOM 0 HG1 THR 1 4 10.208 2.435 0.514 1.00 0.00 H new ATOM 0 HG21 THR 1 4 10.993 4.532 -0.397 1.00 0.00 H new ATOM 0 HG22 THR 1 4 9.743 5.648 -0.997 1.00 0.00 H new ATOM 0 HG23 THR 1 4 9.914 5.360 0.751 1.00 0.00 H new ATOM 79 N ARG 1 5 6.054 5.821 -1.192 1.00 0.00 N ATOM 80 CA ARG 1 5 5.583 6.645 -2.340 1.00 0.00 C ATOM 81 C ARG 1 5 6.785 7.260 -3.057 1.00 0.00 C ATOM 82 O ARG 1 5 7.805 7.537 -2.456 1.00 0.00 O ATOM 83 CB ARG 1 5 4.668 7.762 -1.837 1.00 0.00 C ATOM 84 CG ARG 1 5 3.704 8.165 -2.953 1.00 0.00 C ATOM 85 CD ARG 1 5 2.475 7.255 -2.917 1.00 0.00 C ATOM 86 NE ARG 1 5 1.476 7.730 -3.916 1.00 0.00 N ATOM 87 CZ ARG 1 5 0.611 8.650 -3.586 1.00 0.00 C ATOM 88 NH1 ARG 1 5 0.621 9.155 -2.383 1.00 0.00 N ATOM 89 NH2 ARG 1 5 -0.264 9.064 -4.461 1.00 0.00 N ATOM 0 H ARG 1 5 5.473 5.867 -0.355 1.00 0.00 H new ATOM 0 HA ARG 1 5 5.030 6.009 -3.032 1.00 0.00 H new ATOM 0 HB2 ARG 1 5 4.111 7.425 -0.963 1.00 0.00 H new ATOM 0 HB3 ARG 1 5 5.261 8.621 -1.525 1.00 0.00 H new ATOM 0 HG2 ARG 1 5 3.403 9.206 -2.830 1.00 0.00 H new ATOM 0 HG3 ARG 1 5 4.199 8.088 -3.921 1.00 0.00 H new ATOM 0 HD2 ARG 1 5 2.764 6.227 -3.136 1.00 0.00 H new ATOM 0 HD3 ARG 1 5 2.037 7.257 -1.919 1.00 0.00 H new ATOM 0 HE ARG 1 5 1.468 7.336 -4.857 1.00 0.00 H new ATOM 0 HH11 ARG 1 5 1.305 8.831 -1.700 1.00 0.00 H new ATOM 0 HH12 ARG 1 5 -0.055 9.874 -2.126 1.00 0.00 H new ATOM 0 HH21 ARG 1 5 -0.271 8.669 -5.401 1.00 0.00 H new ATOM 0 HH22 ARG 1 5 -0.941 9.783 -4.205 1.00 0.00 H new ATOM 103 N GLY 1 6 6.674 7.475 -4.341 1.00 0.00 N ATOM 104 CA GLY 1 6 7.815 8.061 -5.100 1.00 0.00 C ATOM 105 C GLY 1 6 8.396 9.239 -4.318 1.00 0.00 C ATOM 106 O GLY 1 6 9.509 9.665 -4.558 1.00 0.00 O ATOM 0 H GLY 1 6 5.843 7.270 -4.896 1.00 0.00 H new ATOM 0 HA2 GLY 1 6 8.583 7.305 -5.264 1.00 0.00 H new ATOM 0 HA3 GLY 1 6 7.480 8.393 -6.083 1.00 0.00 H new ATOM 110 N LYS 1 7 7.656 9.772 -3.385 1.00 0.00 N ATOM 111 CA LYS 1 7 8.174 10.926 -2.601 1.00 0.00 C ATOM 112 C LYS 1 7 7.745 10.778 -1.140 1.00 0.00 C ATOM 113 O LYS 1 7 8.509 11.025 -0.230 1.00 0.00 O ATOM 114 CB LYS 1 7 7.608 12.234 -3.169 1.00 0.00 C ATOM 115 CG LYS 1 7 8.434 13.419 -2.662 1.00 0.00 C ATOM 116 CD LYS 1 7 9.601 13.676 -3.620 1.00 0.00 C ATOM 117 CE LYS 1 7 9.064 14.201 -4.953 1.00 0.00 C ATOM 118 NZ LYS 1 7 9.998 15.230 -5.494 1.00 0.00 N ATOM 0 H LYS 1 7 6.718 9.459 -3.133 1.00 0.00 H new ATOM 0 HA LYS 1 7 9.262 10.947 -2.664 1.00 0.00 H new ATOM 0 HB2 LYS 1 7 7.626 12.206 -4.258 1.00 0.00 H new ATOM 0 HB3 LYS 1 7 6.566 12.350 -2.870 1.00 0.00 H new ATOM 0 HG2 LYS 1 7 7.807 14.308 -2.589 1.00 0.00 H new ATOM 0 HG3 LYS 1 7 8.811 13.211 -1.661 1.00 0.00 H new ATOM 0 HD2 LYS 1 7 10.290 14.399 -3.184 1.00 0.00 H new ATOM 0 HD3 LYS 1 7 10.163 12.756 -3.780 1.00 0.00 H new ATOM 0 HE2 LYS 1 7 8.958 13.381 -5.663 1.00 0.00 H new ATOM 0 HE3 LYS 1 7 8.072 14.632 -4.814 1.00 0.00 H new ATOM 0 HZ1 LYS 1 7 9.634 15.587 -6.400 1.00 0.00 H new ATOM 0 HZ2 LYS 1 7 10.077 16.017 -4.818 1.00 0.00 H new ATOM 0 HZ3 LYS 1 7 10.936 14.805 -5.641 1.00 0.00 H new ATOM 132 N ARG 1 8 6.521 10.404 -0.893 1.00 0.00 N ATOM 133 CA ARG 1 8 6.065 10.284 0.520 1.00 0.00 C ATOM 134 C ARG 1 8 6.282 8.852 1.019 1.00 0.00 C ATOM 135 O ARG 1 8 7.077 8.108 0.478 1.00 0.00 O ATOM 136 CB ARG 1 8 4.580 10.639 0.602 1.00 0.00 C ATOM 137 CG ARG 1 8 4.385 11.750 1.634 1.00 0.00 C ATOM 138 CD ARG 1 8 2.892 11.948 1.894 1.00 0.00 C ATOM 139 NE ARG 1 8 2.572 13.401 1.871 1.00 0.00 N ATOM 140 CZ ARG 1 8 2.727 14.080 0.769 1.00 0.00 C ATOM 141 NH1 ARG 1 8 3.183 13.490 -0.302 1.00 0.00 N ATOM 142 NH2 ARG 1 8 2.436 15.351 0.738 1.00 0.00 N ATOM 0 H ARG 1 8 5.822 10.178 -1.601 1.00 0.00 H new ATOM 0 HA ARG 1 8 6.640 10.967 1.145 1.00 0.00 H new ATOM 0 HB2 ARG 1 8 4.217 10.964 -0.373 1.00 0.00 H new ATOM 0 HB3 ARG 1 8 3.999 9.760 0.882 1.00 0.00 H new ATOM 0 HG2 ARG 1 8 4.896 11.493 2.562 1.00 0.00 H new ATOM 0 HG3 ARG 1 8 4.828 12.678 1.273 1.00 0.00 H new ATOM 0 HD2 ARG 1 8 2.308 11.424 1.137 1.00 0.00 H new ATOM 0 HD3 ARG 1 8 2.620 11.520 2.859 1.00 0.00 H new ATOM 0 HE ARG 1 8 2.233 13.864 2.714 1.00 0.00 H new ATOM 0 HH11 ARG 1 8 3.418 12.498 -0.277 1.00 0.00 H new ATOM 0 HH12 ARG 1 8 3.304 14.021 -1.164 1.00 0.00 H new ATOM 0 HH21 ARG 1 8 2.087 15.815 1.577 1.00 0.00 H new ATOM 0 HH22 ARG 1 8 2.558 15.881 -0.125 1.00 0.00 H new ATOM 156 N ARG 1 9 5.579 8.460 2.048 1.00 0.00 N ATOM 157 CA ARG 1 9 5.754 7.082 2.585 1.00 0.00 C ATOM 158 C ARG 1 9 4.391 6.481 2.926 1.00 0.00 C ATOM 159 O ARG 1 9 3.504 7.161 3.407 1.00 0.00 O ATOM 160 CB ARG 1 9 6.609 7.130 3.851 1.00 0.00 C ATOM 161 CG ARG 1 9 6.978 5.703 4.268 1.00 0.00 C ATOM 162 CD ARG 1 9 8.186 5.732 5.205 1.00 0.00 C ATOM 163 NE ARG 1 9 9.416 6.030 4.420 1.00 0.00 N ATOM 164 CZ ARG 1 9 10.585 6.019 5.004 1.00 0.00 C ATOM 165 NH1 ARG 1 9 10.675 5.749 6.277 1.00 0.00 N ATOM 166 NH2 ARG 1 9 11.660 6.280 4.313 1.00 0.00 N ATOM 0 H ARG 1 9 4.893 9.034 2.538 1.00 0.00 H new ATOM 0 HA ARG 1 9 6.245 6.467 1.831 1.00 0.00 H new ATOM 0 HB2 ARG 1 9 7.512 7.714 3.672 1.00 0.00 H new ATOM 0 HB3 ARG 1 9 6.063 7.626 4.654 1.00 0.00 H new ATOM 0 HG2 ARG 1 9 6.132 5.230 4.766 1.00 0.00 H new ATOM 0 HG3 ARG 1 9 7.205 5.104 3.386 1.00 0.00 H new ATOM 0 HD2 ARG 1 9 8.043 6.488 5.977 1.00 0.00 H new ATOM 0 HD3 ARG 1 9 8.289 4.773 5.713 1.00 0.00 H new ATOM 0 HE ARG 1 9 9.346 6.243 3.425 1.00 0.00 H new ATOM 0 HH11 ARG 1 9 9.833 5.547 6.816 1.00 0.00 H new ATOM 0 HH12 ARG 1 9 11.587 5.740 6.733 1.00 0.00 H new ATOM 0 HH21 ARG 1 9 11.588 6.492 3.318 1.00 0.00 H new ATOM 0 HH22 ARG 1 9 12.573 6.272 4.768 1.00 0.00 H new ATOM 180 N ILE 1 10 4.214 5.211 2.686 1.00 0.00 N ATOM 181 CA ILE 1 10 2.906 4.574 3.003 1.00 0.00 C ATOM 182 C ILE 1 10 3.149 3.191 3.616 1.00 0.00 C ATOM 183 O ILE 1 10 3.341 2.216 2.914 1.00 0.00 O ATOM 184 CB ILE 1 10 2.078 4.445 1.722 1.00 0.00 C ATOM 185 CG1 ILE 1 10 2.370 5.640 0.813 1.00 0.00 C ATOM 186 CG2 ILE 1 10 0.590 4.438 2.077 1.00 0.00 C ATOM 187 CD1 ILE 1 10 1.791 6.914 1.438 1.00 0.00 C ATOM 0 H ILE 1 10 4.916 4.589 2.285 1.00 0.00 H new ATOM 0 HA ILE 1 10 2.360 5.189 3.718 1.00 0.00 H new ATOM 0 HB ILE 1 10 2.337 3.518 1.211 1.00 0.00 H new ATOM 0 HG12 ILE 1 10 3.445 5.748 0.672 1.00 0.00 H new ATOM 0 HG13 ILE 1 10 1.934 5.476 -0.172 1.00 0.00 H new ATOM 0 HG21 ILE 1 10 -0.001 4.346 1.166 1.00 0.00 H new ATOM 0 HG22 ILE 1 10 0.377 3.595 2.734 1.00 0.00 H new ATOM 0 HG23 ILE 1 10 0.333 5.368 2.584 1.00 0.00 H new ATOM 0 HD11 ILE 1 10 2.000 7.765 0.789 1.00 0.00 H new ATOM 0 HD12 ILE 1 10 0.713 6.804 1.556 1.00 0.00 H new ATOM 0 HD13 ILE 1 10 2.248 7.081 2.413 1.00 0.00 H new ATOM 199 N ARG 1 11 3.158 3.097 4.918 1.00 0.00 N ATOM 200 CA ARG 1 11 3.407 1.779 5.568 1.00 0.00 C ATOM 201 C ARG 1 11 2.155 0.895 5.464 1.00 0.00 C ATOM 202 O ARG 1 11 1.045 1.345 5.673 1.00 0.00 O ATOM 203 CB ARG 1 11 3.744 2.004 7.044 1.00 0.00 C ATOM 204 CG ARG 1 11 4.716 3.181 7.186 1.00 0.00 C ATOM 205 CD ARG 1 11 5.107 3.355 8.658 1.00 0.00 C ATOM 206 NE ARG 1 11 4.158 2.595 9.520 1.00 0.00 N ATOM 207 CZ ARG 1 11 3.945 2.975 10.752 1.00 0.00 C ATOM 208 NH1 ARG 1 11 4.571 4.013 11.233 1.00 0.00 N ATOM 209 NH2 ARG 1 11 3.110 2.312 11.505 1.00 0.00 N ATOM 0 H ARG 1 11 3.004 3.875 5.559 1.00 0.00 H new ATOM 0 HA ARG 1 11 4.237 1.282 5.066 1.00 0.00 H new ATOM 0 HB2 ARG 1 11 2.833 2.204 7.607 1.00 0.00 H new ATOM 0 HB3 ARG 1 11 4.188 1.102 7.466 1.00 0.00 H new ATOM 0 HG2 ARG 1 11 5.606 3.005 6.582 1.00 0.00 H new ATOM 0 HG3 ARG 1 11 4.253 4.094 6.813 1.00 0.00 H new ATOM 0 HD2 ARG 1 11 6.125 3.000 8.819 1.00 0.00 H new ATOM 0 HD3 ARG 1 11 5.092 4.411 8.926 1.00 0.00 H new ATOM 0 HE ARG 1 11 3.674 1.778 9.148 1.00 0.00 H new ATOM 0 HH11 ARG 1 11 5.228 4.529 10.647 1.00 0.00 H new ATOM 0 HH12 ARG 1 11 4.404 4.309 12.195 1.00 0.00 H new ATOM 0 HH21 ARG 1 11 2.623 1.497 11.132 1.00 0.00 H new ATOM 0 HH22 ARG 1 11 2.944 2.609 12.467 1.00 0.00 H new ATOM 223 N VAL 1 12 2.331 -0.361 5.153 1.00 0.00 N ATOM 224 CA VAL 1 12 1.166 -1.291 5.054 1.00 0.00 C ATOM 225 C VAL 1 12 1.592 -2.644 5.633 1.00 0.00 C ATOM 226 O VAL 1 12 2.005 -3.536 4.914 1.00 0.00 O ATOM 227 CB VAL 1 12 0.758 -1.441 3.579 1.00 0.00 C ATOM 228 CG1 VAL 1 12 -0.355 -2.484 3.442 1.00 0.00 C ATOM 229 CG2 VAL 1 12 0.242 -0.096 3.057 1.00 0.00 C ATOM 0 H VAL 1 12 3.238 -0.787 4.962 1.00 0.00 H new ATOM 0 HA VAL 1 12 0.311 -0.905 5.609 1.00 0.00 H new ATOM 0 HB VAL 1 12 1.626 -1.761 3.003 1.00 0.00 H new ATOM 0 HG11 VAL 1 12 -0.635 -2.581 2.393 1.00 0.00 H new ATOM 0 HG12 VAL 1 12 -0.000 -3.445 3.814 1.00 0.00 H new ATOM 0 HG13 VAL 1 12 -1.223 -2.169 4.022 1.00 0.00 H new ATOM 0 HG21 VAL 1 12 -0.048 -0.199 2.011 1.00 0.00 H new ATOM 0 HG22 VAL 1 12 -0.622 0.215 3.644 1.00 0.00 H new ATOM 0 HG23 VAL 1 12 1.028 0.654 3.143 1.00 0.00 H new ATOM 239 N PRO 1 13 1.528 -2.777 6.935 1.00 0.00 N ATOM 240 CA PRO 1 13 1.982 -4.004 7.637 1.00 0.00 C ATOM 241 C PRO 1 13 3.498 -4.026 7.738 1.00 0.00 C ATOM 242 O PRO 1 13 4.115 -3.113 8.257 1.00 0.00 O ATOM 243 CB PRO 1 13 1.351 -3.925 9.031 1.00 0.00 C ATOM 244 CG PRO 1 13 1.082 -2.475 9.280 1.00 0.00 C ATOM 245 CD PRO 1 13 0.996 -1.788 7.916 1.00 0.00 C ATOM 0 HA PRO 1 13 1.688 -4.911 7.108 1.00 0.00 H new ATOM 0 HB2 PRO 1 13 0.430 -4.506 9.076 1.00 0.00 H new ATOM 0 HB3 PRO 1 13 2.022 -4.333 9.787 1.00 0.00 H new ATOM 0 HG2 PRO 1 13 0.152 -2.346 9.834 1.00 0.00 H new ATOM 0 HG3 PRO 1 13 1.876 -2.035 9.883 1.00 0.00 H new ATOM 0 HD2 PRO 1 13 -0.032 -1.515 7.679 1.00 0.00 H new ATOM 0 HD3 PRO 1 13 1.581 -0.869 7.902 1.00 0.00 H new ATOM 253 N PRO 1 14 4.090 -5.057 7.215 1.00 0.00 N ATOM 254 CA PRO 1 14 5.558 -5.227 7.203 1.00 0.00 C ATOM 255 C PRO 1 14 6.154 -4.750 5.873 1.00 0.00 C ATOM 256 O PRO 1 14 7.210 -5.183 5.456 1.00 0.00 O ATOM 257 CB PRO 1 14 5.718 -6.736 7.374 1.00 0.00 C ATOM 258 CG PRO 1 14 4.531 -7.347 6.689 1.00 0.00 C ATOM 259 CD PRO 1 14 3.463 -6.255 6.566 1.00 0.00 C ATOM 0 HA PRO 1 14 6.072 -4.649 7.971 1.00 0.00 H new ATOM 0 HB2 PRO 1 14 6.650 -7.084 6.929 1.00 0.00 H new ATOM 0 HB3 PRO 1 14 5.746 -7.010 8.429 1.00 0.00 H new ATOM 0 HG2 PRO 1 14 4.808 -7.726 5.705 1.00 0.00 H new ATOM 0 HG3 PRO 1 14 4.151 -8.193 7.261 1.00 0.00 H new ATOM 0 HD2 PRO 1 14 3.212 -6.058 5.524 1.00 0.00 H new ATOM 0 HD3 PRO 1 14 2.539 -6.542 7.068 1.00 0.00 H new