USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 174 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 Set 1.1: A 1 GLY N :NH3+ -163:sc= -0.808 (180deg=-1.04) USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0.082 USER MOD Single : A 19 LYS NZ :NH3+ -171:sc= -1.32 (180deg=-1.65) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.186 -1.172 1.459 1.00 0.00 N1+ ATOM 2 CA GLY A 1 -14.082 -2.536 0.872 1.00 0.00 C ATOM 3 C GLY A 1 -14.266 -2.537 -0.633 1.00 0.00 C ATOM 4 O GLY A 1 -14.868 -3.456 -1.185 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.778 -1.174 2.415 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.667 -0.497 0.862 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.186 -0.891 1.510 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.108 -2.959 1.116 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.833 -3.182 1.327 1.00 0.00 H new ATOM 10 N LEU A 2 -13.743 -1.501 -1.294 1.00 0.00 N ATOM 11 CA LEU A 2 -13.843 -1.365 -2.749 1.00 0.00 C ATOM 12 C LEU A 2 -13.494 0.062 -3.158 1.00 0.00 C ATOM 13 O LEU A 2 -14.378 0.888 -3.388 1.00 0.00 O ATOM 14 CB LEU A 2 -15.252 -1.722 -3.251 1.00 0.00 C ATOM 15 CG LEU A 2 -15.308 -2.843 -4.294 1.00 0.00 C ATOM 16 CD1 LEU A 2 -14.628 -2.407 -5.583 1.00 0.00 C ATOM 17 CD2 LEU A 2 -14.666 -4.114 -3.756 1.00 0.00 C ATOM 0 H LEU A 2 -13.242 -0.738 -0.839 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.138 -2.061 -3.203 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -15.862 -2.012 -2.396 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -15.706 -0.828 -3.678 1.00 0.00 H new ATOM 0 HG LEU A 2 -16.355 -3.055 -4.510 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -14.677 -3.216 -6.312 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -15.134 -1.528 -5.982 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -13.585 -2.165 -5.380 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.717 -4.896 -4.513 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.623 -3.918 -3.507 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -15.197 -4.440 -2.862 1.00 0.00 H new ATOM 29 N GLY A 3 -12.201 0.351 -3.227 1.00 0.00 N ATOM 30 CA GLY A 3 -11.760 1.685 -3.586 1.00 0.00 C ATOM 31 C GLY A 3 -11.462 2.528 -2.361 1.00 0.00 C ATOM 32 O GLY A 3 -10.614 3.418 -2.401 1.00 0.00 O ATOM 0 H GLY A 3 -11.450 -0.314 -3.041 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -10.867 1.618 -4.207 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.529 2.173 -4.185 1.00 0.00 H new ATOM 36 N SER A 4 -12.149 2.224 -1.262 1.00 0.00 N ATOM 37 CA SER A 4 -11.946 2.934 -0.005 1.00 0.00 C ATOM 38 C SER A 4 -10.747 2.344 0.718 1.00 0.00 C ATOM 39 O SER A 4 -10.022 3.035 1.434 1.00 0.00 O ATOM 40 CB SER A 4 -13.196 2.840 0.875 1.00 0.00 C ATOM 41 OG SER A 4 -14.093 1.858 0.385 1.00 0.00 O ATOM 0 H SER A 4 -12.853 1.488 -1.219 1.00 0.00 H new ATOM 0 HA SER A 4 -11.759 3.987 -0.217 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.907 2.595 1.897 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.695 3.809 0.908 1.00 0.00 H new ATOM 0 HG SER A 4 -14.882 1.817 0.965 1.00 0.00 H new ATOM 47 N VAL A 5 -10.545 1.052 0.496 1.00 0.00 N ATOM 48 CA VAL A 5 -9.436 0.322 1.083 1.00 0.00 C ATOM 49 C VAL A 5 -8.152 0.656 0.357 1.00 0.00 C ATOM 50 O VAL A 5 -7.058 0.477 0.888 1.00 0.00 O ATOM 51 CB VAL A 5 -9.643 -1.181 0.959 1.00 0.00 C ATOM 52 CG1 VAL A 5 -8.671 -1.936 1.852 1.00 0.00 C ATOM 53 CG2 VAL A 5 -11.082 -1.563 1.269 1.00 0.00 C ATOM 0 H VAL A 5 -11.148 0.482 -0.097 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.381 0.609 2.133 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.441 -1.465 -0.074 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.838 -3.008 1.747 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.648 -1.697 1.560 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.829 -1.645 2.890 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -11.201 -2.642 1.173 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -11.328 -1.260 2.287 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.751 -1.061 0.570 1.00 0.00 H new ATOM 63 N PHE A 6 -8.302 1.143 -0.875 1.00 0.00 N ATOM 64 CA PHE A 6 -7.167 1.519 -1.709 1.00 0.00 C ATOM 65 C PHE A 6 -6.105 2.242 -0.882 1.00 0.00 C ATOM 66 O PHE A 6 -4.921 2.230 -1.218 1.00 0.00 O ATOM 67 CB PHE A 6 -7.651 2.408 -2.861 1.00 0.00 C ATOM 68 CG PHE A 6 -7.488 3.884 -2.609 1.00 0.00 C ATOM 69 CD1 PHE A 6 -6.595 4.635 -3.356 1.00 0.00 C ATOM 70 CD2 PHE A 6 -8.225 4.515 -1.619 1.00 0.00 C ATOM 71 CE1 PHE A 6 -6.440 5.988 -3.120 1.00 0.00 C ATOM 72 CE2 PHE A 6 -8.075 5.867 -1.380 1.00 0.00 C ATOM 73 CZ PHE A 6 -7.181 6.605 -2.131 1.00 0.00 C ATOM 0 H PHE A 6 -9.209 1.286 -1.318 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.714 0.617 -2.120 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.104 2.142 -3.765 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.703 2.197 -3.051 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.014 4.158 -4.131 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.925 3.943 -1.028 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.740 6.562 -3.709 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.656 6.347 -0.607 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.062 7.662 -1.945 1.00 0.00 H new ATOM 83 N GLY A 7 -6.547 2.857 0.209 1.00 0.00 N ATOM 84 CA GLY A 7 -5.633 3.564 1.084 1.00 0.00 C ATOM 85 C GLY A 7 -4.625 2.623 1.707 1.00 0.00 C ATOM 86 O GLY A 7 -3.442 2.945 1.813 1.00 0.00 O ATOM 0 H GLY A 7 -7.524 2.878 0.503 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.111 4.337 0.519 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.196 4.068 1.869 1.00 0.00 H new ATOM 90 N ARG A 8 -5.099 1.447 2.104 1.00 0.00 N ATOM 91 CA ARG A 8 -4.241 0.437 2.704 1.00 0.00 C ATOM 92 C ARG A 8 -3.365 -0.208 1.638 1.00 0.00 C ATOM 93 O ARG A 8 -2.141 -0.226 1.755 1.00 0.00 O ATOM 94 CB ARG A 8 -5.080 -0.633 3.404 1.00 0.00 C ATOM 95 CG ARG A 8 -5.460 -0.271 4.830 1.00 0.00 C ATOM 96 CD ARG A 8 -6.876 0.277 4.906 1.00 0.00 C ATOM 97 NE ARG A 8 -7.036 1.227 6.004 1.00 0.00 N ATOM 98 CZ ARG A 8 -8.215 1.591 6.502 1.00 0.00 C ATOM 99 NH1 ARG A 8 -9.338 1.093 6.000 1.00 0.00 N ATOM 100 NH2 ARG A 8 -8.271 2.457 7.504 1.00 0.00 N ATOM 0 H ARG A 8 -6.077 1.171 2.020 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.604 0.922 3.444 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.989 -0.805 2.827 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.525 -1.571 3.412 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.375 -1.153 5.465 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.761 0.470 5.217 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.127 0.765 3.964 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.578 -0.547 5.034 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.195 1.635 6.413 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.300 0.427 5.228 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.239 1.376 6.386 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.411 2.844 7.893 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.174 2.737 7.886 1.00 0.00 H new ATOM 114 N LEU A 9 -3.999 -0.733 0.592 1.00 0.00 N ATOM 115 CA LEU A 9 -3.270 -1.375 -0.497 1.00 0.00 C ATOM 116 C LEU A 9 -2.174 -0.456 -1.036 1.00 0.00 C ATOM 117 O LEU A 9 -1.058 -0.896 -1.307 1.00 0.00 O ATOM 118 CB LEU A 9 -4.230 -1.754 -1.626 1.00 0.00 C ATOM 119 CG LEU A 9 -4.954 -3.089 -1.440 1.00 0.00 C ATOM 120 CD1 LEU A 9 -6.265 -2.885 -0.697 1.00 0.00 C ATOM 121 CD2 LEU A 9 -5.199 -3.753 -2.787 1.00 0.00 C ATOM 0 H LEU A 9 -5.012 -0.726 0.476 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.803 -2.278 -0.105 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.975 -0.965 -1.729 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.671 -1.788 -2.561 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.321 -3.746 -0.843 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.766 -3.845 -0.574 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.064 -2.452 0.283 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.905 -2.212 -1.267 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.715 -4.701 -2.637 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.813 -3.101 -3.408 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.245 -3.933 -3.283 1.00 0.00 H new ATOM 133 N ALA A 10 -2.505 0.824 -1.181 1.00 0.00 N ATOM 134 CA ALA A 10 -1.563 1.823 -1.685 1.00 0.00 C ATOM 135 C ALA A 10 -0.213 1.759 -0.971 1.00 0.00 C ATOM 136 O ALA A 10 0.796 2.233 -1.494 1.00 0.00 O ATOM 137 CB ALA A 10 -2.160 3.216 -1.547 1.00 0.00 C ATOM 0 H ALA A 10 -3.427 1.198 -0.955 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.384 1.601 -2.737 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.452 3.954 -1.924 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.085 3.274 -2.120 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.371 3.419 -0.497 1.00 0.00 H new ATOM 143 N ARG A 11 -0.199 1.186 0.228 1.00 0.00 N ATOM 144 CA ARG A 11 1.020 1.076 1.006 1.00 0.00 C ATOM 145 C ARG A 11 1.771 -0.209 0.681 1.00 0.00 C ATOM 146 O ARG A 11 2.991 -0.198 0.573 1.00 0.00 O ATOM 147 CB ARG A 11 0.713 1.170 2.510 1.00 0.00 C ATOM 148 CG ARG A 11 0.277 -0.138 3.156 1.00 0.00 C ATOM 149 CD ARG A 11 -0.734 0.101 4.267 1.00 0.00 C ATOM 150 NE ARG A 11 -0.280 1.123 5.209 1.00 0.00 N ATOM 151 CZ ARG A 11 -0.792 1.287 6.427 1.00 0.00 C ATOM 152 NH1 ARG A 11 -1.768 0.498 6.856 1.00 0.00 N ATOM 153 NH2 ARG A 11 -0.324 2.243 7.219 1.00 0.00 N ATOM 0 H ARG A 11 -1.024 0.791 0.679 1.00 0.00 H new ATOM 0 HA ARG A 11 1.667 1.911 0.736 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.601 1.535 3.026 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.071 1.912 2.661 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.159 -0.791 2.400 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.148 -0.654 3.560 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.686 0.406 3.832 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.912 -0.832 4.802 1.00 0.00 H new ATOM 0 HE ARG A 11 0.472 1.746 4.916 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.130 -0.239 6.252 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.156 0.629 7.790 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.427 2.852 6.895 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.716 2.369 8.152 1.00 0.00 H new ATOM 167 N ILE A 12 1.052 -1.321 0.522 1.00 0.00 N ATOM 168 CA ILE A 12 1.706 -2.587 0.213 1.00 0.00 C ATOM 169 C ILE A 12 2.576 -2.457 -1.026 1.00 0.00 C ATOM 170 O ILE A 12 3.646 -3.060 -1.112 1.00 0.00 O ATOM 171 CB ILE A 12 0.714 -3.744 0.011 1.00 0.00 C ATOM 172 CG1 ILE A 12 -0.237 -3.466 -1.155 1.00 0.00 C ATOM 173 CG2 ILE A 12 -0.067 -4.004 1.290 1.00 0.00 C ATOM 174 CD1 ILE A 12 -0.495 -4.676 -2.027 1.00 0.00 C ATOM 0 H ILE A 12 0.036 -1.369 0.601 1.00 0.00 H new ATOM 0 HA ILE A 12 2.321 -2.825 1.081 1.00 0.00 H new ATOM 0 HB ILE A 12 1.287 -4.638 -0.235 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.186 -3.104 -0.760 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.178 -2.667 -1.770 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.765 -4.826 1.130 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.624 -4.266 2.091 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.621 -3.107 1.567 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.177 -4.405 -2.833 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.446 -5.026 -2.451 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.940 -5.469 -1.426 1.00 0.00 H new ATOM 186 N LEU A 13 2.133 -1.636 -1.969 1.00 0.00 N ATOM 187 CA LEU A 13 2.909 -1.403 -3.181 1.00 0.00 C ATOM 188 C LEU A 13 4.188 -0.690 -2.793 1.00 0.00 C ATOM 189 O LEU A 13 5.225 -0.841 -3.437 1.00 0.00 O ATOM 190 CB LEU A 13 2.138 -0.584 -4.227 1.00 0.00 C ATOM 191 CG LEU A 13 0.946 0.216 -3.702 1.00 0.00 C ATOM 192 CD1 LEU A 13 0.851 1.559 -4.411 1.00 0.00 C ATOM 193 CD2 LEU A 13 -0.339 -0.579 -3.886 1.00 0.00 C ATOM 0 H LEU A 13 1.251 -1.125 -1.921 1.00 0.00 H new ATOM 0 HA LEU A 13 3.126 -2.365 -3.645 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.833 0.107 -4.704 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.782 -1.263 -5.002 1.00 0.00 H new ATOM 0 HG LEU A 13 1.091 0.402 -2.638 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.003 2.115 -4.025 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.764 2.128 -4.236 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.724 1.397 -5.481 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.182 -0.000 -3.509 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.488 -0.789 -4.945 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.268 -1.517 -3.336 1.00 0.00 H new ATOM 205 N GLY A 14 4.106 0.069 -1.703 1.00 0.00 N ATOM 206 CA GLY A 14 5.268 0.770 -1.206 1.00 0.00 C ATOM 207 C GLY A 14 5.971 -0.021 -0.116 1.00 0.00 C ATOM 208 O GLY A 14 7.126 0.240 0.193 1.00 0.00 O ATOM 0 H GLY A 14 3.255 0.208 -1.159 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.961 0.956 -2.027 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.968 1.743 -0.816 1.00 0.00 H new ATOM 212 N ARG A 15 5.261 -0.995 0.460 1.00 0.00 N ATOM 213 CA ARG A 15 5.801 -1.850 1.521 1.00 0.00 C ATOM 214 C ARG A 15 6.227 -3.202 0.957 1.00 0.00 C ATOM 215 O ARG A 15 6.241 -4.208 1.666 1.00 0.00 O ATOM 216 CB ARG A 15 4.766 -2.045 2.629 1.00 0.00 C ATOM 217 CG ARG A 15 4.692 -0.881 3.603 1.00 0.00 C ATOM 218 CD ARG A 15 3.887 0.273 3.030 1.00 0.00 C ATOM 219 NE ARG A 15 3.796 1.395 3.963 1.00 0.00 N ATOM 220 CZ ARG A 15 4.762 2.294 4.139 1.00 0.00 C ATOM 221 NH1 ARG A 15 5.890 2.213 3.444 1.00 0.00 N ATOM 222 NH2 ARG A 15 4.600 3.279 5.013 1.00 0.00 N ATOM 0 H ARG A 15 4.298 -1.213 0.205 1.00 0.00 H new ATOM 0 HA ARG A 15 6.677 -1.358 1.943 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.785 -2.193 2.177 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.003 -2.955 3.180 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.239 -1.214 4.536 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.699 -0.540 3.842 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.348 0.610 2.101 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.884 -0.073 2.781 1.00 0.00 H new ATOM 0 HE ARG A 15 2.942 1.495 4.512 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.021 1.459 2.770 1.00 0.00 H new ATOM 0 HH12 ARG A 15 6.626 2.905 3.584 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.735 3.347 5.550 1.00 0.00 H new ATOM 0 HH22 ARG A 15 5.340 3.968 5.148 1.00 0.00 H new ATOM 236 N VAL A 16 6.572 -3.212 -0.322 1.00 0.00 N ATOM 237 CA VAL A 16 7.000 -4.427 -1.001 1.00 0.00 C ATOM 238 C VAL A 16 8.454 -4.279 -1.328 1.00 0.00 C ATOM 239 O VAL A 16 9.290 -5.105 -0.962 1.00 0.00 O ATOM 240 CB VAL A 16 6.182 -4.706 -2.282 1.00 0.00 C ATOM 241 CG1 VAL A 16 6.298 -3.554 -3.266 1.00 0.00 C ATOM 242 CG2 VAL A 16 6.623 -6.012 -2.924 1.00 0.00 C ATOM 0 H VAL A 16 6.564 -2.383 -0.916 1.00 0.00 H new ATOM 0 HA VAL A 16 6.833 -5.280 -0.343 1.00 0.00 H new ATOM 0 HB VAL A 16 5.133 -4.799 -2.000 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.713 -3.777 -4.158 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.922 -2.641 -2.804 1.00 0.00 H new ATOM 0 HG13 VAL A 16 7.343 -3.416 -3.543 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.036 -6.191 -3.825 1.00 0.00 H new ATOM 0 HG22 VAL A 16 7.679 -5.950 -3.186 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.471 -6.832 -2.222 1.00 0.00 H new ATOM 252 N ILE A 17 8.753 -3.144 -1.933 1.00 0.00 N ATOM 253 CA ILE A 17 10.103 -2.784 -2.217 1.00 0.00 C ATOM 254 C ILE A 17 10.161 -1.278 -2.180 1.00 0.00 C ATOM 255 O ILE A 17 10.110 -0.598 -3.205 1.00 0.00 O ATOM 256 CB ILE A 17 10.565 -3.290 -3.600 1.00 0.00 C ATOM 257 CG1 ILE A 17 10.413 -4.810 -3.693 1.00 0.00 C ATOM 258 CG2 ILE A 17 12.007 -2.882 -3.863 1.00 0.00 C ATOM 259 CD1 ILE A 17 11.311 -5.568 -2.738 1.00 0.00 C ATOM 0 H ILE A 17 8.061 -2.458 -2.234 1.00 0.00 H new ATOM 0 HA ILE A 17 10.767 -3.241 -1.484 1.00 0.00 H new ATOM 0 HB ILE A 17 9.933 -2.833 -4.362 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.375 -5.076 -3.492 1.00 0.00 H new ATOM 0 HG13 ILE A 17 10.631 -5.127 -4.713 1.00 0.00 H new ATOM 0 HG21 ILE A 17 12.316 -3.247 -4.842 1.00 0.00 H new ATOM 0 HG22 ILE A 17 12.088 -1.795 -3.839 1.00 0.00 H new ATOM 0 HG23 ILE A 17 12.652 -3.311 -3.096 1.00 0.00 H new ATOM 0 HD11 ILE A 17 11.150 -6.639 -2.859 1.00 0.00 H new ATOM 0 HD12 ILE A 17 12.353 -5.331 -2.953 1.00 0.00 H new ATOM 0 HD13 ILE A 17 11.078 -5.280 -1.713 1.00 0.00 H new ATOM 271 N PRO A 18 10.295 -0.753 -0.967 1.00 0.00 N ATOM 272 CA PRO A 18 10.394 0.638 -0.681 1.00 0.00 C ATOM 273 C PRO A 18 11.852 1.062 -0.659 1.00 0.00 C ATOM 274 O PRO A 18 12.756 0.259 -0.887 1.00 0.00 O ATOM 275 CB PRO A 18 9.753 0.779 0.713 1.00 0.00 C ATOM 276 CG PRO A 18 9.494 -0.624 1.168 1.00 0.00 C ATOM 277 CD PRO A 18 10.340 -1.477 0.280 1.00 0.00 C ATOM 0 HA PRO A 18 9.903 1.266 -1.425 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.418 1.300 1.402 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.829 1.355 0.665 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.763 -0.756 2.216 1.00 0.00 H new ATOM 0 HG3 PRO A 18 8.439 -0.881 1.075 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.358 -1.575 0.658 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.939 -2.485 0.181 1.00 0.00 H new ATOM 285 N LYS A 19 12.056 2.318 -0.385 1.00 0.00 N ATOM 286 CA LYS A 19 13.394 2.898 -0.323 1.00 0.00 C ATOM 287 C LYS A 19 14.210 2.281 0.811 1.00 0.00 C ATOM 288 O LYS A 19 15.437 2.215 0.739 1.00 0.00 O ATOM 289 CB LYS A 19 13.305 4.413 -0.134 1.00 0.00 C ATOM 290 CG LYS A 19 12.558 4.827 1.126 1.00 0.00 C ATOM 291 CD LYS A 19 13.384 5.773 1.987 1.00 0.00 C ATOM 292 CE LYS A 19 13.833 5.110 3.281 1.00 0.00 C ATOM 293 NZ LYS A 19 15.316 5.036 3.381 1.00 0.00 N1+ ATOM 0 H LYS A 19 11.306 2.983 -0.195 1.00 0.00 H new ATOM 0 HA LYS A 19 13.898 2.682 -1.265 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.313 4.826 -0.101 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.809 4.850 -1.001 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.621 5.311 0.851 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.301 3.940 1.704 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.258 6.106 1.427 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.796 6.661 2.218 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.439 5.668 4.130 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.415 4.105 3.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 15.580 4.447 4.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.702 4.617 2.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.704 5.993 3.506 1.00 0.00 H new ATOM 307 N VAL A 20 13.522 1.832 1.856 1.00 0.00 N ATOM 308 CA VAL A 20 14.185 1.222 3.003 1.00 0.00 C ATOM 309 C VAL A 20 15.127 2.210 3.684 1.00 0.00 C ATOM 310 O VAL A 20 16.282 2.337 3.227 1.00 0.00 O ATOM 311 CB VAL A 20 14.984 -0.029 2.593 1.00 0.00 C ATOM 312 CG1 VAL A 20 15.463 -0.785 3.823 1.00 0.00 C ATOM 313 CG2 VAL A 20 14.146 -0.930 1.699 1.00 0.00 C ATOM 314 OXT VAL A 20 14.701 2.848 4.670 1.00 0.00 O ATOM 0 H VAL A 20 12.506 1.879 1.932 1.00 0.00 H new ATOM 0 HA VAL A 20 13.400 0.930 3.701 1.00 0.00 H new ATOM 0 HB VAL A 20 15.859 0.292 2.028 1.00 0.00 H new ATOM 0 HG11 VAL A 20 16.025 -1.666 3.513 1.00 0.00 H new ATOM 0 HG12 VAL A 20 16.104 -0.137 4.421 1.00 0.00 H new ATOM 0 HG13 VAL A 20 14.603 -1.094 4.418 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.728 -1.808 1.420 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.250 -1.243 2.235 1.00 0.00 H new ATOM 0 HG23 VAL A 20 13.858 -0.385 0.800 1.00 0.00 H new TER 324 VAL A 20