USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 157 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 5 LYS NZ :NH3+ 168:sc= -0.0413 (180deg=-0.23) USER MOD Single : A 6 SER OG : rot 93:sc= 1.34 USER MOD Single : A 10 GLN : amide:sc= 0.0334 K(o=0.033,f=-6.9!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 4 -12.286 2.928 -5.251 1.00 0.00 N ATOM 2 CA ARG A 4 -11.178 2.073 -4.747 1.00 0.00 C ATOM 3 C ARG A 4 -10.026 2.935 -4.245 1.00 0.00 C ATOM 4 O ARG A 4 -9.910 4.098 -4.624 1.00 0.00 O ATOM 5 CB ARG A 4 -10.699 1.165 -5.887 1.00 0.00 C ATOM 6 CG ARG A 4 -9.621 0.168 -5.476 1.00 0.00 C ATOM 7 CD ARG A 4 -9.121 -0.652 -6.659 1.00 0.00 C ATOM 8 NE ARG A 4 -8.457 0.178 -7.664 1.00 0.00 N ATOM 9 CZ ARG A 4 -9.085 0.757 -8.685 1.00 0.00 C ATOM 10 NH1 ARG A 4 -10.390 0.586 -8.855 1.00 0.00 N ATOM 11 NH2 ARG A 4 -8.405 1.509 -9.540 1.00 0.00 N ATOM 0 HA ARG A 4 -11.536 1.466 -3.915 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -11.553 0.617 -6.284 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -10.315 1.787 -6.696 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.785 0.703 -5.027 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.018 -0.501 -4.713 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.428 -1.414 -6.304 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.961 -1.174 -7.118 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.451 0.322 -7.577 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.918 0.008 -8.201 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.865 1.033 -9.639 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.402 1.643 -9.415 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.885 1.953 -10.323 1.00 0.00 H new ATOM 25 N LYS A 5 -9.180 2.354 -3.399 1.00 0.00 N ATOM 26 CA LYS A 5 -8.029 3.064 -2.852 1.00 0.00 C ATOM 27 C LYS A 5 -6.879 2.097 -2.622 1.00 0.00 C ATOM 28 O LYS A 5 -7.100 0.912 -2.387 1.00 0.00 O ATOM 29 CB LYS A 5 -8.394 3.739 -1.528 1.00 0.00 C ATOM 30 CG LYS A 5 -7.305 4.654 -0.988 1.00 0.00 C ATOM 31 CD LYS A 5 -7.717 5.301 0.325 1.00 0.00 C ATOM 32 CE LYS A 5 -6.610 6.185 0.879 1.00 0.00 C ATOM 33 NZ LYS A 5 -6.247 7.278 -0.064 1.00 0.00 N ATOM 0 H LYS A 5 -9.271 1.390 -3.077 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.726 3.827 -3.570 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.308 4.318 -1.665 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.612 2.970 -0.786 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.389 4.082 -0.841 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.083 5.429 -1.722 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.618 5.896 0.173 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.965 4.527 1.052 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.930 6.616 1.828 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.729 5.577 1.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.644 7.971 0.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.731 6.880 -0.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.112 7.748 -0.400 1.00 0.00 H new ATOM 47 N SER A 6 -5.660 2.608 -2.677 1.00 0.00 N ATOM 48 CA SER A 6 -4.476 1.788 -2.453 1.00 0.00 C ATOM 49 C SER A 6 -3.425 2.581 -1.679 1.00 0.00 C ATOM 50 O SER A 6 -3.423 3.814 -1.712 1.00 0.00 O ATOM 51 CB SER A 6 -3.886 1.304 -3.781 1.00 0.00 C ATOM 52 OG SER A 6 -3.472 2.394 -4.586 1.00 0.00 O ATOM 0 H SER A 6 -5.462 3.589 -2.875 1.00 0.00 H new ATOM 0 HA SER A 6 -4.773 0.917 -1.869 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.037 0.649 -3.587 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.628 0.713 -4.318 1.00 0.00 H new ATOM 0 HG SER A 6 -2.525 2.584 -4.418 1.00 0.00 H new ATOM 58 N ILE A 7 -2.528 1.880 -0.998 1.00 0.00 N ATOM 59 CA ILE A 7 -1.468 2.531 -0.238 1.00 0.00 C ATOM 60 C ILE A 7 -0.107 1.919 -0.516 1.00 0.00 C ATOM 61 O ILE A 7 0.016 0.707 -0.706 1.00 0.00 O ATOM 62 CB ILE A 7 -1.696 2.459 1.286 1.00 0.00 C ATOM 63 CG1 ILE A 7 -2.272 1.100 1.690 1.00 0.00 C ATOM 64 CG2 ILE A 7 -2.579 3.594 1.770 1.00 0.00 C ATOM 65 CD1 ILE A 7 -2.406 0.922 3.186 1.00 0.00 C ATOM 0 H ILE A 7 -2.513 0.861 -0.956 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.493 3.570 -0.566 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.726 2.571 1.771 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.252 0.978 1.228 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.633 0.311 1.294 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.719 3.512 2.848 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.106 4.548 1.537 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.548 3.538 1.273 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.820 -0.063 3.400 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.425 1.012 3.652 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.069 1.689 3.586 1.00 0.00 H new ATOM 77 N ARG A 8 0.916 2.759 -0.456 1.00 0.00 N ATOM 78 CA ARG A 8 2.285 2.307 -0.616 1.00 0.00 C ATOM 79 C ARG A 8 2.817 1.976 0.769 1.00 0.00 C ATOM 80 O ARG A 8 3.302 2.848 1.490 1.00 0.00 O ATOM 81 CB ARG A 8 3.159 3.361 -1.324 1.00 0.00 C ATOM 82 CG ARG A 8 2.770 4.814 -1.059 1.00 0.00 C ATOM 83 CD ARG A 8 2.885 5.189 0.413 1.00 0.00 C ATOM 84 NE ARG A 8 2.634 6.611 0.638 1.00 0.00 N ATOM 85 CZ ARG A 8 3.493 7.575 0.315 1.00 0.00 C ATOM 86 NH1 ARG A 8 4.655 7.273 -0.249 1.00 0.00 N ATOM 87 NH2 ARG A 8 3.191 8.842 0.558 1.00 0.00 N ATOM 0 H ARG A 8 0.820 3.762 -0.297 1.00 0.00 H new ATOM 0 HA ARG A 8 2.315 1.424 -1.254 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.195 3.217 -1.016 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.118 3.181 -2.398 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.409 5.471 -1.649 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.746 4.980 -1.394 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.175 4.600 0.994 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.881 4.935 0.775 1.00 0.00 H new ATOM 0 HE ARG A 8 1.749 6.880 1.068 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.893 6.299 -0.437 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.311 8.015 -0.495 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.299 9.079 0.993 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.850 9.580 0.310 1.00 0.00 H new ATOM 101 N ILE A 9 2.666 0.723 1.164 1.00 0.00 N ATOM 102 CA ILE A 9 3.072 0.304 2.495 1.00 0.00 C ATOM 103 C ILE A 9 4.586 0.146 2.597 1.00 0.00 C ATOM 104 O ILE A 9 5.262 -0.170 1.616 1.00 0.00 O ATOM 105 CB ILE A 9 2.391 -1.023 2.925 1.00 0.00 C ATOM 106 CG1 ILE A 9 2.993 -2.239 2.199 1.00 0.00 C ATOM 107 CG2 ILE A 9 0.888 -0.953 2.688 1.00 0.00 C ATOM 108 CD1 ILE A 9 2.746 -2.268 0.706 1.00 0.00 C ATOM 0 H ILE A 9 2.268 -0.018 0.586 1.00 0.00 H new ATOM 0 HA ILE A 9 2.748 1.096 3.171 1.00 0.00 H new ATOM 0 HB ILE A 9 2.576 -1.153 3.991 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.068 -2.256 2.376 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.583 -3.148 2.639 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.427 -1.892 2.995 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.466 -0.134 3.270 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.694 -0.783 1.629 1.00 0.00 H new ATOM 0 HD11 ILE A 9 3.206 -3.159 0.278 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.673 -2.286 0.515 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.181 -1.380 0.248 1.00 0.00 H new ATOM 120 N GLN A 10 5.105 0.371 3.799 1.00 0.00 N ATOM 121 CA GLN A 10 6.536 0.265 4.067 1.00 0.00 C ATOM 122 C GLN A 10 6.903 -1.160 4.471 1.00 0.00 C ATOM 123 O GLN A 10 8.001 -1.413 4.965 1.00 0.00 O ATOM 124 CB GLN A 10 6.958 1.240 5.175 1.00 0.00 C ATOM 125 CG GLN A 10 6.594 2.696 4.905 1.00 0.00 C ATOM 126 CD GLN A 10 5.136 3.014 5.195 1.00 0.00 C ATOM 127 OE1 GLN A 10 4.330 2.124 5.463 1.00 0.00 O ATOM 128 NE2 GLN A 10 4.790 4.295 5.154 1.00 0.00 N ATOM 0 H GLN A 10 4.548 0.631 4.613 1.00 0.00 H new ATOM 0 HA GLN A 10 7.067 0.523 3.151 1.00 0.00 H new ATOM 0 HB2 GLN A 10 6.494 0.930 6.111 1.00 0.00 H new ATOM 0 HB3 GLN A 10 8.037 1.168 5.314 1.00 0.00 H new ATOM 0 HG2 GLN A 10 7.228 3.341 5.514 1.00 0.00 H new ATOM 0 HG3 GLN A 10 6.810 2.930 3.862 1.00 0.00 H new ATOM 0 HE21 GLN A 10 5.487 5.005 4.928 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.827 4.570 5.349 1.00 0.00 H new ATOM 137 N ARG A 11 5.971 -2.084 4.265 1.00 0.00 N ATOM 138 CA ARG A 11 6.187 -3.482 4.615 1.00 0.00 C ATOM 139 C ARG A 11 6.635 -4.270 3.392 1.00 0.00 C ATOM 140 O ARG A 11 6.741 -3.719 2.296 1.00 0.00 O ATOM 141 CB ARG A 11 4.899 -4.089 5.182 1.00 0.00 C ATOM 142 CG ARG A 11 4.384 -3.389 6.433 1.00 0.00 C ATOM 143 CD ARG A 11 3.026 -3.933 6.857 1.00 0.00 C ATOM 144 NE ARG A 11 2.538 -3.311 8.087 1.00 0.00 N ATOM 145 CZ ARG A 11 2.893 -3.703 9.308 1.00 0.00 C ATOM 146 NH1 ARG A 11 3.734 -4.716 9.469 1.00 0.00 N ATOM 147 NH2 ARG A 11 2.402 -3.082 10.372 1.00 0.00 N ATOM 0 H ARG A 11 5.057 -1.889 3.856 1.00 0.00 H new ATOM 0 HA ARG A 11 6.968 -3.533 5.373 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.125 -4.056 4.415 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.075 -5.140 5.412 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.099 -3.520 7.245 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.306 -2.318 6.246 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.305 -3.766 6.057 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.098 -5.011 7.002 1.00 0.00 H new ATOM 0 HE ARG A 11 1.887 -2.530 8.004 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.112 -5.199 8.654 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.002 -5.012 10.408 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.753 -2.304 10.254 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.674 -3.382 11.308 1.00 0.00 H new ATOM 161 N GLY A 12 6.908 -5.555 3.585 1.00 0.00 N ATOM 162 CA GLY A 12 7.356 -6.389 2.488 1.00 0.00 C ATOM 163 C GLY A 12 6.248 -7.239 1.901 1.00 0.00 C ATOM 164 O GLY A 12 5.114 -7.200 2.378 1.00 0.00 O ATOM 0 H GLY A 12 6.827 -6.034 4.482 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.775 -5.756 1.705 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.159 -7.038 2.837 1.00 0.00 H new ATOM 168 N PRO A 13 6.551 -8.023 0.852 1.00 0.00 N ATOM 169 CA PRO A 13 7.893 -8.093 0.257 1.00 0.00 C ATOM 170 C PRO A 13 8.233 -6.844 -0.553 1.00 0.00 C ATOM 171 O PRO A 13 7.689 -6.631 -1.637 1.00 0.00 O ATOM 172 CB PRO A 13 7.825 -9.327 -0.661 1.00 0.00 C ATOM 173 CG PRO A 13 6.514 -9.986 -0.365 1.00 0.00 C ATOM 174 CD PRO A 13 5.612 -8.907 0.160 1.00 0.00 C ATOM 0 HA PRO A 13 8.669 -8.161 1.019 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.889 -9.038 -1.710 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.656 -10.005 -0.466 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.095 -10.441 -1.263 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.636 -10.783 0.369 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.085 -8.392 -0.643 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.854 -9.304 0.836 1.00 0.00 H new ATOM 182 N GLY A 14 9.137 -6.022 -0.020 1.00 0.00 N ATOM 183 CA GLY A 14 9.532 -4.803 -0.703 1.00 0.00 C ATOM 184 C GLY A 14 8.406 -3.787 -0.772 1.00 0.00 C ATOM 185 O GLY A 14 7.233 -4.149 -0.700 1.00 0.00 O ATOM 0 H GLY A 14 9.602 -6.181 0.874 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.385 -4.361 -0.188 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.861 -5.046 -1.713 1.00 0.00 H new ATOM 189 N ARG A 15 8.757 -2.512 -0.918 1.00 0.00 N ATOM 190 CA ARG A 15 7.751 -1.461 -1.006 1.00 0.00 C ATOM 191 C ARG A 15 6.841 -1.693 -2.204 1.00 0.00 C ATOM 192 O ARG A 15 7.311 -1.841 -3.333 1.00 0.00 O ATOM 193 CB ARG A 15 8.406 -0.084 -1.109 1.00 0.00 C ATOM 194 CG ARG A 15 9.082 0.363 0.178 1.00 0.00 C ATOM 195 CD ARG A 15 8.755 1.811 0.496 1.00 0.00 C ATOM 196 NE ARG A 15 9.361 2.252 1.751 1.00 0.00 N ATOM 197 CZ ARG A 15 9.156 3.452 2.289 1.00 0.00 C ATOM 198 NH1 ARG A 15 8.368 4.331 1.683 1.00 0.00 N ATOM 199 NH2 ARG A 15 9.739 3.776 3.435 1.00 0.00 N ATOM 0 H ARG A 15 9.721 -2.185 -0.977 1.00 0.00 H new ATOM 0 HA ARG A 15 7.153 -1.493 -0.095 1.00 0.00 H new ATOM 0 HB2 ARG A 15 9.144 -0.100 -1.911 1.00 0.00 H new ATOM 0 HB3 ARG A 15 7.649 0.650 -1.387 1.00 0.00 H new ATOM 0 HG2 ARG A 15 8.760 -0.275 1.001 1.00 0.00 H new ATOM 0 HG3 ARG A 15 10.161 0.243 0.085 1.00 0.00 H new ATOM 0 HD2 ARG A 15 9.104 2.447 -0.317 1.00 0.00 H new ATOM 0 HD3 ARG A 15 7.673 1.933 0.554 1.00 0.00 H new ATOM 0 HE ARG A 15 9.976 1.603 2.242 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.916 4.088 0.801 1.00 0.00 H new ATOM 0 HH12 ARG A 15 8.214 5.249 2.099 1.00 0.00 H new ATOM 0 HH21 ARG A 15 10.346 3.105 3.906 1.00 0.00 H new ATOM 0 HH22 ARG A 15 9.581 4.696 3.846 1.00 0.00 H new ATOM 213 N ALA A 16 5.540 -1.724 -1.951 1.00 0.00 N ATOM 214 CA ALA A 16 4.562 -1.941 -3.010 1.00 0.00 C ATOM 215 C ALA A 16 3.258 -1.226 -2.698 1.00 0.00 C ATOM 216 O ALA A 16 3.113 -0.609 -1.642 1.00 0.00 O ATOM 217 CB ALA A 16 4.313 -3.431 -3.203 1.00 0.00 C ATOM 0 H ALA A 16 5.137 -1.602 -1.022 1.00 0.00 H new ATOM 0 HA ALA A 16 4.965 -1.529 -3.935 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.581 -3.578 -3.997 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.247 -3.924 -3.475 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.933 -3.860 -2.275 1.00 0.00 H new ATOM 223 N PHE A 17 2.311 -1.319 -3.617 1.00 0.00 N ATOM 224 CA PHE A 17 1.011 -0.689 -3.439 1.00 0.00 C ATOM 225 C PHE A 17 -0.067 -1.737 -3.214 1.00 0.00 C ATOM 226 O PHE A 17 -0.308 -2.587 -4.071 1.00 0.00 O ATOM 227 CB PHE A 17 0.647 0.174 -4.650 1.00 0.00 C ATOM 228 CG PHE A 17 0.626 1.648 -4.354 1.00 0.00 C ATOM 229 CD1 PHE A 17 -0.489 2.239 -3.775 1.00 0.00 C ATOM 230 CD2 PHE A 17 1.719 2.441 -4.658 1.00 0.00 C ATOM 231 CE1 PHE A 17 -0.507 3.595 -3.506 1.00 0.00 C ATOM 232 CE2 PHE A 17 1.705 3.797 -4.392 1.00 0.00 C ATOM 233 CZ PHE A 17 0.591 4.374 -3.816 1.00 0.00 C ATOM 0 H PHE A 17 2.418 -1.826 -4.496 1.00 0.00 H new ATOM 0 HA PHE A 17 1.073 -0.047 -2.560 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.362 -0.017 -5.450 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.333 -0.128 -5.019 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.350 1.634 -3.533 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.593 1.995 -5.108 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.379 4.045 -3.054 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.564 4.405 -4.634 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.578 5.434 -3.608 1.00 0.00 H new ATOM 243 N VAL A 18 -0.725 -1.655 -2.067 1.00 0.00 N ATOM 244 CA VAL A 18 -1.797 -2.579 -1.734 1.00 0.00 C ATOM 245 C VAL A 18 -3.128 -1.856 -1.776 1.00 0.00 C ATOM 246 O VAL A 18 -3.186 -0.646 -1.574 1.00 0.00 O ATOM 247 CB VAL A 18 -1.606 -3.220 -0.346 1.00 0.00 C ATOM 248 CG1 VAL A 18 -0.447 -4.201 -0.370 1.00 0.00 C ATOM 249 CG2 VAL A 18 -1.391 -2.153 0.717 1.00 0.00 C ATOM 0 H VAL A 18 -0.534 -0.955 -1.350 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.777 -3.379 -2.474 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.513 -3.768 -0.093 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.326 -4.645 0.618 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.650 -4.986 -1.098 1.00 0.00 H new ATOM 0 HG13 VAL A 18 0.468 -3.677 -0.647 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.259 -2.629 1.689 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.502 -1.571 0.474 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.258 -1.494 0.751 1.00 0.00 H new ATOM 259 N THR A 19 -4.191 -2.589 -2.048 1.00 0.00 N ATOM 260 CA THR A 19 -5.514 -1.987 -2.126 1.00 0.00 C ATOM 261 C THR A 19 -6.200 -1.985 -0.767 1.00 0.00 C ATOM 262 O THR A 19 -5.879 -2.791 0.105 1.00 0.00 O ATOM 263 CB THR A 19 -6.377 -2.724 -3.147 1.00 0.00 C ATOM 264 OG1 THR A 19 -5.704 -2.827 -4.388 1.00 0.00 O ATOM 265 CG2 THR A 19 -7.702 -2.042 -3.406 1.00 0.00 C ATOM 0 H THR A 19 -4.168 -3.594 -2.218 1.00 0.00 H new ATOM 0 HA THR A 19 -5.390 -0.953 -2.447 1.00 0.00 H new ATOM 0 HB THR A 19 -6.565 -3.707 -2.714 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.271 -3.304 -5.029 1.00 0.00 H new ATOM 0 HG21 THR A 19 -8.269 -2.615 -4.140 1.00 0.00 H new ATOM 0 HG22 THR A 19 -8.268 -1.983 -2.477 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.525 -1.037 -3.788 1.00 0.00 H new ATOM 273 N ILE A 20 -7.145 -1.068 -0.605 1.00 0.00 N ATOM 274 CA ILE A 20 -7.893 -0.934 0.632 1.00 0.00 C ATOM 275 C ILE A 20 -9.382 -1.125 0.365 1.00 0.00 C ATOM 276 O ILE A 20 -9.830 -1.044 -0.781 1.00 0.00 O ATOM 277 CB ILE A 20 -7.667 0.452 1.274 1.00 0.00 C ATOM 278 CG1 ILE A 20 -6.191 0.853 1.178 1.00 0.00 C ATOM 279 CG2 ILE A 20 -8.115 0.447 2.729 1.00 0.00 C ATOM 280 CD1 ILE A 20 -5.892 2.210 1.780 1.00 0.00 C ATOM 0 H ILE A 20 -7.412 -0.399 -1.327 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.538 -1.700 1.321 1.00 0.00 H new ATOM 0 HB ILE A 20 -8.264 1.183 0.728 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.585 0.100 1.681 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.891 0.855 0.130 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -7.948 1.432 3.165 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -9.176 0.202 2.782 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -7.542 -0.297 3.283 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -4.829 2.428 1.676 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -6.471 2.974 1.261 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -6.160 2.206 2.836 1.00 0.00 H new ATOM 292 N GLY A 21 -10.140 -1.375 1.424 1.00 0.00 N ATOM 293 CA GLY A 21 -11.571 -1.574 1.292 1.00 0.00 C ATOM 294 C GLY A 21 -12.211 -1.985 2.600 1.00 0.00 C ATOM 295 O GLY A 21 -13.422 -2.290 2.601 1.00 0.00 O ATOM 0 H GLY A 21 -9.787 -1.444 2.379 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -12.033 -0.653 0.936 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -11.762 -2.339 0.539 1.00 0.00 H new TER 299 GLY A 21