USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 253 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 1 HIS :FLIP no HE2:sc= 0.00397 F(o=-0.51,f=0.004) USER MOD Single : A 1 HIS N :NH3+ -140:sc= 0.244 (180deg=-0.241) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 170:sc= -0.0154 (180deg=-0.137) USER MOD Single : A 15 GLN : amide:sc= -0.0173 K(o=-0.017,f=-0.57) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc=-0.00463 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 16.414 -5.928 3.159 1.00 8.18 N ATOM 2 CA HIS A 1 16.683 -4.716 3.990 1.00 7.79 C ATOM 3 C HIS A 1 16.443 -3.441 3.188 1.00 6.88 C ATOM 4 O HIS A 1 15.980 -2.435 3.723 1.00 6.75 O ATOM 5 CB HIS A 1 18.130 -4.766 4.488 1.00 8.46 C ATOM 6 CG HIS A 1 18.471 -3.693 5.481 1.00 9.04 C ATOM 7 ND1 HIS A 1 17.696 -2.757 6.087 1.00 9.43 N flip ATOM 8 CD2 HIS A 1 19.746 -3.503 5.970 1.00 9.56 C flip ATOM 9 CE1 HIS A 1 18.513 -2.031 6.919 1.00 10.13 C flip ATOM 10 NE2 HIS A 1 19.741 -2.502 6.831 1.00 10.21 N flip ATOM 0 H1 HIS A 1 15.928 -6.644 3.736 1.00 8.18 H new ATOM 0 H2 HIS A 1 15.813 -5.668 2.351 1.00 8.18 H new ATOM 0 H3 HIS A 1 17.314 -6.317 2.811 1.00 8.18 H new ATOM 0 HA HIS A 1 16.001 -4.707 4.840 1.00 7.79 H new ATOM 0 HB2 HIS A 1 18.314 -5.739 4.943 1.00 8.46 H new ATOM 0 HB3 HIS A 1 18.801 -4.682 3.633 1.00 8.46 H new ATOM 0 HD1 HIS A 1 16.695 -2.619 5.950 1.00 9.43 H new ATOM 0 HD2 HIS A 1 20.614 -4.083 5.692 1.00 9.56 H new ATOM 0 HE1 HIS A 1 18.200 -1.208 7.544 1.00 10.13 H new ATOM 21 N VAL A 2 16.757 -3.503 1.902 1.00 6.57 N ATOM 22 CA VAL A 2 16.576 -2.379 0.994 1.00 6.00 C ATOM 23 C VAL A 2 16.160 -2.922 -0.364 1.00 5.36 C ATOM 24 O VAL A 2 16.691 -2.540 -1.406 1.00 5.72 O ATOM 25 CB VAL A 2 17.861 -1.529 0.856 1.00 6.61 C ATOM 26 CG1 VAL A 2 18.267 -0.949 2.205 1.00 6.96 C ATOM 27 CG2 VAL A 2 18.996 -2.352 0.258 1.00 7.14 C ATOM 0 H VAL A 2 17.145 -4.335 1.458 1.00 6.57 H new ATOM 0 HA VAL A 2 15.805 -1.724 1.400 1.00 6.00 H new ATOM 0 HB VAL A 2 17.651 -0.703 0.177 1.00 6.61 H new ATOM 0 HG11 VAL A 2 19.173 -0.354 2.088 1.00 6.96 H new ATOM 0 HG12 VAL A 2 17.465 -0.317 2.586 1.00 6.96 H new ATOM 0 HG13 VAL A 2 18.454 -1.760 2.908 1.00 6.96 H new ATOM 0 HG21 VAL A 2 19.888 -1.732 0.171 1.00 7.14 H new ATOM 0 HG22 VAL A 2 19.207 -3.204 0.904 1.00 7.14 H new ATOM 0 HG23 VAL A 2 18.705 -2.709 -0.730 1.00 7.14 H new ATOM 37 N ASP A 3 15.226 -3.863 -0.314 1.00 4.80 N ATOM 38 CA ASP A 3 14.728 -4.541 -1.500 1.00 4.57 C ATOM 39 C ASP A 3 13.372 -5.183 -1.216 1.00 3.91 C ATOM 40 O ASP A 3 13.124 -6.330 -1.582 1.00 4.19 O ATOM 41 CB ASP A 3 15.724 -5.621 -1.922 1.00 4.92 C ATOM 42 CG ASP A 3 16.035 -6.600 -0.795 1.00 5.34 C ATOM 43 OD1 ASP A 3 16.697 -7.622 -1.067 1.00 5.78 O ATOM 44 OD2 ASP A 3 15.642 -6.332 0.376 1.00 5.56 O ATOM 0 H ASP A 3 14.792 -4.177 0.554 1.00 4.80 H new ATOM 0 HA ASP A 3 14.611 -3.811 -2.301 1.00 4.57 H new ATOM 0 HB2 ASP A 3 15.322 -6.169 -2.774 1.00 4.92 H new ATOM 0 HB3 ASP A 3 16.648 -5.149 -2.254 1.00 4.92 H new ATOM 49 N LYS A 4 12.499 -4.432 -0.561 1.00 3.50 N ATOM 50 CA LYS A 4 11.167 -4.922 -0.225 1.00 3.23 C ATOM 51 C LYS A 4 10.223 -3.753 0.019 1.00 2.56 C ATOM 52 O LYS A 4 9.172 -3.652 -0.603 1.00 2.97 O ATOM 53 CB LYS A 4 11.232 -5.823 1.013 1.00 3.82 C ATOM 54 CG LYS A 4 9.900 -6.457 1.383 1.00 4.30 C ATOM 55 CD LYS A 4 10.038 -7.405 2.565 1.00 4.96 C ATOM 56 CE LYS A 4 8.708 -8.055 2.915 1.00 5.64 C ATOM 57 NZ LYS A 4 8.830 -9.008 4.053 1.00 6.36 N ATOM 0 H LYS A 4 12.688 -3.479 -0.250 1.00 3.50 H new ATOM 0 HA LYS A 4 10.786 -5.507 -1.062 1.00 3.23 H new ATOM 0 HB2 LYS A 4 11.963 -6.612 0.838 1.00 3.82 H new ATOM 0 HB3 LYS A 4 11.592 -5.237 1.859 1.00 3.82 H new ATOM 0 HG2 LYS A 4 9.180 -5.676 1.625 1.00 4.30 H new ATOM 0 HG3 LYS A 4 9.504 -7.000 0.525 1.00 4.30 H new ATOM 0 HD2 LYS A 4 10.771 -8.177 2.330 1.00 4.96 H new ATOM 0 HD3 LYS A 4 10.416 -6.859 3.429 1.00 4.96 H new ATOM 0 HE2 LYS A 4 7.983 -7.281 3.167 1.00 5.64 H new ATOM 0 HE3 LYS A 4 8.322 -8.581 2.042 1.00 5.64 H new ATOM 0 HZ1 LYS A 4 7.900 -9.427 4.256 1.00 6.36 H new ATOM 0 HZ2 LYS A 4 9.502 -9.762 3.804 1.00 6.36 H new ATOM 0 HZ3 LYS A 4 9.173 -8.502 4.894 1.00 6.36 H new ATOM 71 N LYS A 5 10.617 -2.859 0.916 1.00 2.10 N ATOM 72 CA LYS A 5 9.812 -1.681 1.218 1.00 1.83 C ATOM 73 C LYS A 5 10.070 -0.603 0.176 1.00 1.47 C ATOM 74 O LYS A 5 9.158 0.095 -0.263 1.00 1.71 O ATOM 75 CB LYS A 5 10.144 -1.136 2.608 1.00 2.52 C ATOM 76 CG LYS A 5 9.810 -2.090 3.743 1.00 3.17 C ATOM 77 CD LYS A 5 10.042 -1.435 5.098 1.00 3.80 C ATOM 78 CE LYS A 5 9.609 -2.338 6.242 1.00 4.60 C ATOM 79 NZ LYS A 5 9.663 -1.636 7.555 1.00 5.23 N ATOM 0 H LYS A 5 11.486 -2.926 1.446 1.00 2.10 H new ATOM 0 HA LYS A 5 8.761 -1.969 1.199 1.00 1.83 H new ATOM 0 HB2 LYS A 5 11.207 -0.897 2.649 1.00 2.52 H new ATOM 0 HB3 LYS A 5 9.602 -0.203 2.760 1.00 2.52 H new ATOM 0 HG2 LYS A 5 8.770 -2.406 3.662 1.00 3.17 H new ATOM 0 HG3 LYS A 5 10.423 -2.987 3.660 1.00 3.17 H new ATOM 0 HD2 LYS A 5 11.099 -1.190 5.208 1.00 3.80 H new ATOM 0 HD3 LYS A 5 9.491 -0.496 5.147 1.00 3.80 H new ATOM 0 HE2 LYS A 5 8.594 -2.692 6.061 1.00 4.60 H new ATOM 0 HE3 LYS A 5 10.252 -3.217 6.274 1.00 4.60 H new ATOM 0 HZ1 LYS A 5 9.360 -2.286 8.309 1.00 5.23 H new ATOM 0 HZ2 LYS A 5 10.637 -1.320 7.740 1.00 5.23 H new ATOM 0 HZ3 LYS A 5 9.030 -0.811 7.534 1.00 5.23 H new ATOM 93 N VAL A 6 11.335 -0.477 -0.203 1.00 1.55 N ATOM 94 CA VAL A 6 11.756 0.510 -1.182 1.00 1.78 C ATOM 95 C VAL A 6 10.853 0.510 -2.413 1.00 1.59 C ATOM 96 O VAL A 6 10.771 -0.475 -3.148 1.00 2.17 O ATOM 97 CB VAL A 6 13.220 0.275 -1.610 1.00 2.51 C ATOM 98 CG1 VAL A 6 14.168 0.630 -0.472 1.00 3.26 C ATOM 99 CG2 VAL A 6 13.432 -1.170 -2.049 1.00 3.03 C ATOM 0 H VAL A 6 12.094 -1.055 0.159 1.00 1.55 H new ATOM 0 HA VAL A 6 11.677 1.485 -0.702 1.00 1.78 H new ATOM 0 HB VAL A 6 13.436 0.923 -2.459 1.00 2.51 H new ATOM 0 HG11 VAL A 6 15.197 0.459 -0.789 1.00 3.26 H new ATOM 0 HG12 VAL A 6 14.040 1.679 -0.206 1.00 3.26 H new ATOM 0 HG13 VAL A 6 13.947 0.006 0.394 1.00 3.26 H new ATOM 0 HG21 VAL A 6 14.471 -1.311 -2.346 1.00 3.03 H new ATOM 0 HG22 VAL A 6 13.197 -1.840 -1.222 1.00 3.03 H new ATOM 0 HG23 VAL A 6 12.780 -1.393 -2.893 1.00 3.03 H new ATOM 109 N ALA A 7 10.181 1.638 -2.623 1.00 1.19 N ATOM 110 CA ALA A 7 9.274 1.819 -3.753 1.00 1.43 C ATOM 111 C ALA A 7 7.961 1.071 -3.546 1.00 1.25 C ATOM 112 O ALA A 7 6.888 1.679 -3.540 1.00 1.76 O ATOM 113 CB ALA A 7 9.940 1.383 -5.051 1.00 1.84 C ATOM 0 H ALA A 7 10.250 2.453 -2.014 1.00 1.19 H new ATOM 0 HA ALA A 7 9.041 2.882 -3.820 1.00 1.43 H new ATOM 0 HB1 ALA A 7 9.248 1.526 -5.881 1.00 1.84 H new ATOM 0 HB2 ALA A 7 10.836 1.981 -5.219 1.00 1.84 H new ATOM 0 HB3 ALA A 7 10.214 0.330 -4.984 1.00 1.84 H new ATOM 119 N ASP A 8 8.039 -0.241 -3.370 1.00 0.98 N ATOM 120 CA ASP A 8 6.839 -1.047 -3.163 1.00 1.22 C ATOM 121 C ASP A 8 5.961 -0.426 -2.086 1.00 1.07 C ATOM 122 O ASP A 8 4.738 -0.372 -2.219 1.00 1.30 O ATOM 123 CB ASP A 8 7.206 -2.486 -2.790 1.00 1.48 C ATOM 124 CG ASP A 8 7.703 -3.296 -3.976 1.00 2.15 C ATOM 125 OD1 ASP A 8 7.927 -2.706 -5.056 1.00 2.64 O ATOM 126 OD2 ASP A 8 7.877 -4.524 -3.824 1.00 2.85 O ATOM 0 H ASP A 8 8.912 -0.768 -3.366 1.00 0.98 H new ATOM 0 HA ASP A 8 6.279 -1.070 -4.098 1.00 1.22 H new ATOM 0 HB2 ASP A 8 7.976 -2.471 -2.019 1.00 1.48 H new ATOM 0 HB3 ASP A 8 6.334 -2.978 -2.360 1.00 1.48 H new ATOM 131 N LYS A 9 6.589 0.065 -1.022 1.00 0.92 N ATOM 132 CA LYS A 9 5.843 0.697 0.058 1.00 1.12 C ATOM 133 C LYS A 9 4.965 1.804 -0.510 1.00 1.02 C ATOM 134 O LYS A 9 3.799 1.943 -0.139 1.00 1.60 O ATOM 135 CB LYS A 9 6.780 1.257 1.134 1.00 1.40 C ATOM 136 CG LYS A 9 7.606 2.454 0.684 1.00 2.18 C ATOM 137 CD LYS A 9 8.489 2.966 1.813 1.00 2.82 C ATOM 138 CE LYS A 9 9.322 4.159 1.374 1.00 3.48 C ATOM 139 NZ LYS A 9 10.169 4.683 2.481 1.00 4.01 N ATOM 0 H LYS A 9 7.600 0.038 -0.886 1.00 0.92 H new ATOM 0 HA LYS A 9 5.216 -0.058 0.531 1.00 1.12 H new ATOM 0 HB2 LYS A 9 6.187 1.545 2.002 1.00 1.40 H new ATOM 0 HB3 LYS A 9 7.456 0.466 1.459 1.00 1.40 H new ATOM 0 HG2 LYS A 9 8.226 2.173 -0.167 1.00 2.18 H new ATOM 0 HG3 LYS A 9 6.943 3.251 0.347 1.00 2.18 H new ATOM 0 HD2 LYS A 9 7.867 3.248 2.663 1.00 2.82 H new ATOM 0 HD3 LYS A 9 9.148 2.166 2.152 1.00 2.82 H new ATOM 0 HE2 LYS A 9 9.957 3.870 0.537 1.00 3.48 H new ATOM 0 HE3 LYS A 9 8.663 4.950 1.016 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 10.721 5.496 2.141 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 9.562 4.983 3.270 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 10.816 3.937 2.806 1.00 4.01 H new ATOM 153 N VAL A 10 5.518 2.570 -1.444 1.00 0.73 N ATOM 154 CA VAL A 10 4.766 3.637 -2.083 1.00 0.90 C ATOM 155 C VAL A 10 3.529 3.039 -2.730 1.00 0.94 C ATOM 156 O VAL A 10 2.417 3.547 -2.576 1.00 1.11 O ATOM 157 CB VAL A 10 5.602 4.376 -3.149 1.00 1.22 C ATOM 158 CG1 VAL A 10 4.810 5.527 -3.752 1.00 1.64 C ATOM 159 CG2 VAL A 10 6.912 4.874 -2.552 1.00 1.71 C ATOM 0 H VAL A 10 6.479 2.471 -1.772 1.00 0.73 H new ATOM 0 HA VAL A 10 4.491 4.367 -1.322 1.00 0.90 H new ATOM 0 HB VAL A 10 5.837 3.673 -3.948 1.00 1.22 H new ATOM 0 HG11 VAL A 10 5.418 6.034 -4.501 1.00 1.64 H new ATOM 0 HG12 VAL A 10 3.905 5.140 -4.221 1.00 1.64 H new ATOM 0 HG13 VAL A 10 4.538 6.233 -2.967 1.00 1.64 H new ATOM 0 HG21 VAL A 10 7.488 5.392 -3.319 1.00 1.71 H new ATOM 0 HG22 VAL A 10 6.701 5.560 -1.732 1.00 1.71 H new ATOM 0 HG23 VAL A 10 7.487 4.027 -2.178 1.00 1.71 H new ATOM 169 N LEU A 11 3.730 1.921 -3.417 1.00 1.01 N ATOM 170 CA LEU A 11 2.634 1.210 -4.054 1.00 1.36 C ATOM 171 C LEU A 11 1.616 0.808 -2.996 1.00 1.43 C ATOM 172 O LEU A 11 0.405 0.896 -3.215 1.00 1.92 O ATOM 173 CB LEU A 11 3.162 -0.019 -4.812 1.00 1.65 C ATOM 174 CG LEU A 11 2.102 -1.026 -5.278 1.00 2.03 C ATOM 175 CD1 LEU A 11 2.689 -1.966 -6.321 1.00 2.69 C ATOM 176 CD2 LEU A 11 1.562 -1.826 -4.097 1.00 2.62 C ATOM 0 H LEU A 11 4.645 1.488 -3.546 1.00 1.01 H new ATOM 0 HA LEU A 11 2.148 1.861 -4.780 1.00 1.36 H new ATOM 0 HB2 LEU A 11 3.715 0.327 -5.685 1.00 1.65 H new ATOM 0 HB3 LEU A 11 3.873 -0.540 -4.170 1.00 1.65 H new ATOM 0 HG LEU A 11 1.278 -0.471 -5.726 1.00 2.03 H new ATOM 0 HD11 LEU A 11 1.926 -2.675 -6.642 1.00 2.69 H new ATOM 0 HD12 LEU A 11 3.032 -1.388 -7.179 1.00 2.69 H new ATOM 0 HD13 LEU A 11 3.530 -2.509 -5.889 1.00 2.69 H new ATOM 0 HD21 LEU A 11 0.812 -2.534 -4.450 1.00 2.62 H new ATOM 0 HD22 LEU A 11 2.379 -2.369 -3.622 1.00 2.62 H new ATOM 0 HD23 LEU A 11 1.109 -1.147 -3.374 1.00 2.62 H new ATOM 188 N LEU A 12 2.118 0.389 -1.837 1.00 1.31 N ATOM 189 CA LEU A 12 1.254 -0.005 -0.732 1.00 1.58 C ATOM 190 C LEU A 12 0.396 1.176 -0.290 1.00 1.48 C ATOM 191 O LEU A 12 -0.782 1.014 0.025 1.00 1.77 O ATOM 192 CB LEU A 12 2.076 -0.531 0.450 1.00 1.75 C ATOM 193 CG LEU A 12 2.915 -1.779 0.159 1.00 2.21 C ATOM 194 CD1 LEU A 12 3.692 -2.203 1.397 1.00 2.77 C ATOM 195 CD2 LEU A 12 2.029 -2.917 -0.330 1.00 2.77 C ATOM 0 H LEU A 12 3.116 0.314 -1.641 1.00 1.31 H new ATOM 0 HA LEU A 12 0.605 -0.809 -1.079 1.00 1.58 H new ATOM 0 HB2 LEU A 12 2.741 0.263 0.791 1.00 1.75 H new ATOM 0 HB3 LEU A 12 1.397 -0.753 1.273 1.00 1.75 H new ATOM 0 HG LEU A 12 3.629 -1.536 -0.628 1.00 2.21 H new ATOM 0 HD11 LEU A 12 4.282 -3.091 1.170 1.00 2.77 H new ATOM 0 HD12 LEU A 12 4.356 -1.395 1.704 1.00 2.77 H new ATOM 0 HD13 LEU A 12 2.995 -2.427 2.205 1.00 2.77 H new ATOM 0 HD21 LEU A 12 2.643 -3.795 -0.532 1.00 2.77 H new ATOM 0 HD22 LEU A 12 1.291 -3.158 0.435 1.00 2.77 H new ATOM 0 HD23 LEU A 12 1.518 -2.614 -1.244 1.00 2.77 H new ATOM 207 N LEU A 13 0.990 2.369 -0.281 1.00 1.19 N ATOM 208 CA LEU A 13 0.266 3.574 0.113 1.00 1.27 C ATOM 209 C LEU A 13 -0.987 3.723 -0.742 1.00 1.16 C ATOM 210 O LEU A 13 -2.093 3.888 -0.225 1.00 1.51 O ATOM 211 CB LEU A 13 1.149 4.817 -0.036 1.00 1.35 C ATOM 212 CG LEU A 13 2.476 4.776 0.730 1.00 1.75 C ATOM 213 CD1 LEU A 13 3.265 6.058 0.502 1.00 2.27 C ATOM 214 CD2 LEU A 13 2.233 4.552 2.217 1.00 2.26 C ATOM 0 H LEU A 13 1.964 2.525 -0.540 1.00 1.19 H new ATOM 0 HA LEU A 13 -0.017 3.479 1.161 1.00 1.27 H new ATOM 0 HB2 LEU A 13 1.364 4.964 -1.094 1.00 1.35 H new ATOM 0 HB3 LEU A 13 0.583 5.686 0.298 1.00 1.35 H new ATOM 0 HG LEU A 13 3.064 3.940 0.351 1.00 1.75 H new ATOM 0 HD11 LEU A 13 4.204 6.010 1.054 1.00 2.27 H new ATOM 0 HD12 LEU A 13 3.474 6.172 -0.562 1.00 2.27 H new ATOM 0 HD13 LEU A 13 2.682 6.911 0.850 1.00 2.27 H new ATOM 0 HD21 LEU A 13 3.188 4.526 2.742 1.00 2.26 H new ATOM 0 HD22 LEU A 13 1.623 5.364 2.612 1.00 2.26 H new ATOM 0 HD23 LEU A 13 1.714 3.605 2.362 1.00 2.26 H new ATOM 226 N LYS A 14 -0.810 3.637 -2.053 1.00 1.02 N ATOM 227 CA LYS A 14 -1.936 3.732 -2.973 1.00 1.30 C ATOM 228 C LYS A 14 -2.848 2.528 -2.776 1.00 1.38 C ATOM 229 O LYS A 14 -4.075 2.648 -2.753 1.00 1.81 O ATOM 230 CB LYS A 14 -1.448 3.802 -4.423 1.00 1.67 C ATOM 231 CG LYS A 14 -2.575 3.804 -5.449 1.00 2.27 C ATOM 232 CD LYS A 14 -2.060 4.079 -6.857 1.00 2.79 C ATOM 233 CE LYS A 14 -1.090 3.006 -7.332 1.00 3.38 C ATOM 234 NZ LYS A 14 -1.734 1.665 -7.406 1.00 3.82 N ATOM 0 H LYS A 14 0.096 3.503 -2.502 1.00 1.02 H new ATOM 0 HA LYS A 14 -2.492 4.646 -2.763 1.00 1.30 H new ATOM 0 HB2 LYS A 14 -0.849 4.703 -4.552 1.00 1.67 H new ATOM 0 HB3 LYS A 14 -0.793 2.953 -4.618 1.00 1.67 H new ATOM 0 HG2 LYS A 14 -3.085 2.841 -5.430 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -3.312 4.560 -5.178 1.00 2.27 H new ATOM 0 HD2 LYS A 14 -2.903 4.136 -7.546 1.00 2.79 H new ATOM 0 HD3 LYS A 14 -1.565 5.050 -6.878 1.00 2.79 H new ATOM 0 HE2 LYS A 14 -0.702 3.277 -8.314 1.00 3.38 H new ATOM 0 HE3 LYS A 14 -0.238 2.962 -6.654 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 -1.097 1.000 -7.890 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 -1.929 1.320 -6.444 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 -2.626 1.737 -7.935 1.00 3.82 H new ATOM 248 N GLN A 15 -2.229 1.368 -2.613 1.00 1.34 N ATOM 249 CA GLN A 15 -2.962 0.132 -2.399 1.00 1.58 C ATOM 250 C GLN A 15 -3.875 0.266 -1.188 1.00 1.07 C ATOM 251 O GLN A 15 -4.986 -0.265 -1.171 1.00 1.07 O ATOM 252 CB GLN A 15 -1.990 -1.028 -2.204 1.00 2.44 C ATOM 253 CG GLN A 15 -2.669 -2.378 -2.052 1.00 3.03 C ATOM 254 CD GLN A 15 -1.670 -3.497 -1.849 1.00 3.39 C ATOM 255 OE1 GLN A 15 -0.925 -3.506 -0.874 1.00 3.98 O ATOM 256 NE2 GLN A 15 -1.637 -4.441 -2.778 1.00 3.48 N ATOM 0 H GLN A 15 -1.215 1.258 -2.625 1.00 1.34 H new ATOM 0 HA GLN A 15 -3.575 -0.070 -3.277 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -1.310 -1.067 -3.055 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -1.382 -0.836 -1.320 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -3.354 -2.346 -1.205 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -3.268 -2.584 -2.939 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -2.274 -4.396 -3.573 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -0.975 -5.213 -2.698 1.00 3.48 H new ATOM 265 N LEU A 16 -3.406 0.996 -0.179 1.00 1.29 N ATOM 266 CA LEU A 16 -4.188 1.212 1.029 1.00 1.69 C ATOM 267 C LEU A 16 -5.596 1.630 0.643 1.00 1.44 C ATOM 268 O LEU A 16 -6.579 1.135 1.191 1.00 1.64 O ATOM 269 CB LEU A 16 -3.530 2.278 1.913 1.00 2.52 C ATOM 270 CG LEU A 16 -4.196 2.521 3.274 1.00 3.33 C ATOM 271 CD1 LEU A 16 -5.574 3.151 3.107 1.00 4.10 C ATOM 272 CD2 LEU A 16 -4.295 1.219 4.060 1.00 3.88 C ATOM 0 H LEU A 16 -2.490 1.446 -0.176 1.00 1.29 H new ATOM 0 HA LEU A 16 -4.232 0.285 1.601 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -2.492 1.992 2.084 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -3.515 3.219 1.364 1.00 2.52 H new ATOM 0 HG LEU A 16 -3.573 3.219 3.834 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -6.022 3.312 4.088 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -5.477 4.106 2.591 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -6.210 2.486 2.522 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -4.770 1.410 5.022 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -4.890 0.499 3.498 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -3.296 0.815 4.222 1.00 3.88 H new ATOM 284 N ARG A 17 -5.685 2.519 -0.338 1.00 1.58 N ATOM 285 CA ARG A 17 -6.969 2.978 -0.835 1.00 2.19 C ATOM 286 C ARG A 17 -7.759 1.794 -1.372 1.00 1.89 C ATOM 287 O ARG A 17 -8.931 1.615 -1.044 1.00 2.35 O ATOM 288 CB ARG A 17 -6.765 4.036 -1.924 1.00 2.89 C ATOM 289 CG ARG A 17 -7.888 4.108 -2.947 1.00 3.35 C ATOM 290 CD ARG A 17 -7.615 5.192 -3.979 1.00 4.06 C ATOM 291 NE ARG A 17 -8.393 5.001 -5.198 1.00 4.71 N ATOM 292 CZ ARG A 17 -8.297 5.787 -6.266 1.00 5.51 C ATOM 293 NH1 ARG A 17 -7.522 6.861 -6.242 1.00 5.81 N ATOM 294 NH2 ARG A 17 -8.991 5.507 -7.357 1.00 6.32 N ATOM 0 H ARG A 17 -4.879 2.936 -0.804 1.00 1.58 H new ATOM 0 HA ARG A 17 -7.532 3.434 -0.021 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -6.658 5.012 -1.450 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -5.829 3.830 -2.443 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -7.993 3.144 -3.445 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -8.833 4.311 -2.442 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -7.848 6.167 -3.550 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -6.553 5.198 -4.225 1.00 4.06 H new ATOM 0 HE ARG A 17 -9.048 4.220 -5.233 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -6.994 7.090 -5.400 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -7.454 7.459 -7.065 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -9.599 4.689 -7.378 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -8.918 6.110 -8.177 1.00 6.32 H new ATOM 308 N ILE A 18 -7.096 0.972 -2.176 1.00 1.49 N ATOM 309 CA ILE A 18 -7.733 -0.212 -2.735 1.00 1.87 C ATOM 310 C ILE A 18 -8.312 -1.057 -1.610 1.00 1.67 C ATOM 311 O ILE A 18 -9.449 -1.517 -1.684 1.00 2.25 O ATOM 312 CB ILE A 18 -6.739 -1.064 -3.553 1.00 2.26 C ATOM 313 CG1 ILE A 18 -6.091 -0.220 -4.656 1.00 2.76 C ATOM 314 CG2 ILE A 18 -7.442 -2.278 -4.148 1.00 3.01 C ATOM 315 CD1 ILE A 18 -5.051 -0.968 -5.463 1.00 3.38 C ATOM 0 H ILE A 18 -6.123 1.103 -2.454 1.00 1.49 H new ATOM 0 HA ILE A 18 -8.525 0.120 -3.406 1.00 1.87 H new ATOM 0 HB ILE A 18 -5.953 -1.416 -2.885 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -6.869 0.142 -5.329 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -5.626 0.657 -4.205 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -6.727 -2.868 -4.722 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -7.855 -2.889 -3.345 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -8.248 -1.947 -4.803 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -4.636 -0.307 -6.224 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -4.253 -1.307 -4.803 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -5.514 -1.830 -5.944 1.00 3.38 H new ATOM 327 N MET A 19 -7.519 -1.231 -0.558 1.00 1.23 N ATOM 328 CA MET A 19 -7.938 -2.001 0.608 1.00 1.79 C ATOM 329 C MET A 19 -9.101 -1.308 1.308 1.00 2.13 C ATOM 330 O MET A 19 -10.078 -1.945 1.698 1.00 2.78 O ATOM 331 CB MET A 19 -6.772 -2.170 1.584 1.00 2.11 C ATOM 332 CG MET A 19 -5.598 -2.947 1.010 1.00 2.73 C ATOM 333 SD MET A 19 -6.025 -4.652 0.605 1.00 3.57 S ATOM 334 CE MET A 19 -4.456 -5.259 -0.009 1.00 4.32 C ATOM 0 H MET A 19 -6.577 -0.847 -0.489 1.00 1.23 H new ATOM 0 HA MET A 19 -8.261 -2.986 0.271 1.00 1.79 H new ATOM 0 HB2 MET A 19 -6.426 -1.185 1.896 1.00 2.11 H new ATOM 0 HB3 MET A 19 -7.130 -2.680 2.478 1.00 2.11 H new ATOM 0 HG2 MET A 19 -5.238 -2.444 0.113 1.00 2.73 H new ATOM 0 HG3 MET A 19 -4.778 -2.943 1.728 1.00 2.73 H new ATOM 0 HE1 MET A 19 -4.559 -6.304 -0.301 1.00 4.32 H new ATOM 0 HE2 MET A 19 -4.151 -4.669 -0.874 1.00 4.32 H new ATOM 0 HE3 MET A 19 -3.702 -5.173 0.773 1.00 4.32 H new ATOM 344 N ARG A 20 -8.985 0.008 1.454 1.00 2.15 N ATOM 345 CA ARG A 20 -10.021 0.805 2.098 1.00 2.94 C ATOM 346 C ARG A 20 -11.346 0.631 1.371 1.00 3.25 C ATOM 347 O ARG A 20 -12.387 0.425 1.992 1.00 3.90 O ATOM 348 CB ARG A 20 -9.618 2.284 2.110 1.00 3.50 C ATOM 349 CG ARG A 20 -10.631 3.192 2.794 1.00 4.14 C ATOM 350 CD ARG A 20 -10.137 4.631 2.858 1.00 5.00 C ATOM 351 NE ARG A 20 -10.023 5.242 1.534 1.00 5.53 N ATOM 352 CZ ARG A 20 -11.064 5.567 0.771 1.00 6.35 C ATOM 353 NH1 ARG A 20 -12.298 5.377 1.213 1.00 6.73 N ATOM 354 NH2 ARG A 20 -10.869 6.095 -0.427 1.00 7.07 N ATOM 0 H ARG A 20 -8.180 0.546 1.133 1.00 2.15 H new ATOM 0 HA ARG A 20 -10.137 0.463 3.126 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -8.656 2.385 2.613 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -9.477 2.621 1.083 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -11.577 3.155 2.254 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -10.825 2.828 3.803 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -10.821 5.220 3.469 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -9.166 4.657 3.352 1.00 5.00 H new ATOM 0 HE ARG A 20 -9.088 5.431 1.173 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -12.452 4.981 2.140 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -13.094 5.627 0.626 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -9.920 6.253 -0.766 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -11.668 6.344 -1.011 1.00 7.07 H new ATOM 368 N LEU A 21 -11.295 0.708 0.051 1.00 3.12 N ATOM 369 CA LEU A 21 -12.488 0.550 -0.764 1.00 3.84 C ATOM 370 C LEU A 21 -12.930 -0.908 -0.778 1.00 4.24 C ATOM 371 O LEU A 21 -14.117 -1.213 -0.683 1.00 5.01 O ATOM 372 CB LEU A 21 -12.220 1.033 -2.190 1.00 4.12 C ATOM 373 CG LEU A 21 -11.743 2.484 -2.301 1.00 4.38 C ATOM 374 CD1 LEU A 21 -11.497 2.855 -3.757 1.00 5.02 C ATOM 375 CD2 LEU A 21 -12.755 3.431 -1.670 1.00 4.86 C ATOM 0 H LEU A 21 -10.440 0.879 -0.479 1.00 3.12 H new ATOM 0 HA LEU A 21 -13.287 1.153 -0.333 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -11.471 0.384 -2.643 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -13.134 0.921 -2.774 1.00 4.12 H new ATOM 0 HG LEU A 21 -10.802 2.579 -1.759 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -11.159 3.889 -3.817 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -10.734 2.199 -4.176 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -12.422 2.743 -4.322 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -12.398 4.457 -1.759 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -13.712 3.334 -2.182 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -12.880 3.180 -0.617 1.00 4.86 H new ATOM 387 N LEU A 22 -11.958 -1.802 -0.900 1.00 4.08 N ATOM 388 CA LEU A 22 -12.223 -3.236 -0.935 1.00 4.88 C ATOM 389 C LEU A 22 -12.552 -3.772 0.461 1.00 5.28 C ATOM 390 O LEU A 22 -12.102 -4.851 0.848 1.00 6.01 O ATOM 391 CB LEU A 22 -11.008 -3.968 -1.519 1.00 5.46 C ATOM 392 CG LEU A 22 -11.213 -5.455 -1.834 1.00 6.32 C ATOM 393 CD1 LEU A 22 -12.344 -5.643 -2.836 1.00 6.78 C ATOM 394 CD2 LEU A 22 -9.922 -6.066 -2.364 1.00 7.00 C ATOM 0 H LEU A 22 -10.971 -1.558 -0.977 1.00 4.08 H new ATOM 0 HA LEU A 22 -13.091 -3.414 -1.570 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -10.707 -3.460 -2.435 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -10.180 -3.876 -0.817 1.00 5.46 H new ATOM 0 HG LEU A 22 -11.487 -5.967 -0.912 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -12.472 -6.705 -3.045 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -13.268 -5.241 -2.421 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -12.102 -5.118 -3.760 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -10.082 -7.122 -2.583 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -9.621 -5.548 -3.275 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -9.138 -5.966 -1.614 1.00 7.00 H new ATOM 406 N THR A 23 -13.354 -3.023 1.210 1.00 5.18 N ATOM 407 CA THR A 23 -13.745 -3.442 2.551 1.00 5.93 C ATOM 408 C THR A 23 -14.342 -4.841 2.513 1.00 6.53 C ATOM 409 O THR A 23 -13.966 -5.716 3.291 1.00 6.88 O ATOM 410 CB THR A 23 -14.777 -2.472 3.157 1.00 6.18 C ATOM 411 OG1 THR A 23 -15.822 -2.225 2.204 1.00 6.08 O ATOM 412 CG2 THR A 23 -14.126 -1.158 3.567 1.00 6.65 C ATOM 0 H THR A 23 -13.744 -2.128 0.914 1.00 5.18 H new ATOM 0 HA THR A 23 -12.850 -3.439 3.172 1.00 5.93 H new ATOM 0 HB THR A 23 -15.197 -2.932 4.052 1.00 6.18 H new ATOM 0 HG1 THR A 23 -16.479 -1.609 2.591 1.00 6.08 H new ATOM 0 HG21 THR A 23 -14.880 -0.495 3.991 1.00 6.65 H new ATOM 0 HG22 THR A 23 -13.353 -1.351 4.311 1.00 6.65 H new ATOM 0 HG23 THR A 23 -13.678 -0.686 2.693 1.00 6.65 H new ATOM 420 N ARG A 24 -15.273 -5.032 1.587 1.00 6.98 N ATOM 421 CA ARG A 24 -15.947 -6.311 1.398 1.00 7.85 C ATOM 422 C ARG A 24 -17.071 -6.159 0.384 1.00 8.62 C ATOM 423 O ARG A 24 -17.319 -7.050 -0.425 1.00 9.31 O ATOM 424 CB ARG A 24 -16.498 -6.858 2.722 1.00 8.36 C ATOM 425 CG ARG A 24 -17.414 -5.897 3.466 1.00 8.60 C ATOM 426 CD ARG A 24 -17.875 -6.491 4.789 1.00 9.15 C ATOM 427 NE ARG A 24 -18.759 -5.589 5.529 1.00 9.58 N ATOM 428 CZ ARG A 24 -19.972 -5.231 5.118 1.00 10.04 C ATOM 429 NH1 ARG A 24 -20.453 -5.697 3.976 1.00 10.14 N ATOM 430 NH2 ARG A 24 -20.702 -4.405 5.850 1.00 10.63 N ATOM 0 H ARG A 24 -15.583 -4.303 0.944 1.00 6.98 H new ATOM 0 HA ARG A 24 -15.215 -7.026 1.023 1.00 7.85 H new ATOM 0 HB2 ARG A 24 -17.044 -7.780 2.521 1.00 8.36 H new ATOM 0 HB3 ARG A 24 -15.661 -7.118 3.370 1.00 8.36 H new ATOM 0 HG2 ARG A 24 -16.890 -4.959 3.648 1.00 8.60 H new ATOM 0 HG3 ARG A 24 -18.281 -5.664 2.847 1.00 8.60 H new ATOM 0 HD2 ARG A 24 -18.395 -7.431 4.601 1.00 9.15 H new ATOM 0 HD3 ARG A 24 -17.004 -6.725 5.402 1.00 9.15 H new ATOM 0 HE ARG A 24 -18.424 -5.211 6.415 1.00 9.58 H new ATOM 0 HH11 ARG A 24 -19.893 -6.333 3.408 1.00 10.14 H new ATOM 0 HH12 ARG A 24 -21.384 -5.420 3.664 1.00 10.14 H new ATOM 0 HH21 ARG A 24 -20.334 -4.043 6.730 1.00 10.63 H new ATOM 0 HH22 ARG A 24 -21.632 -4.131 5.534 1.00 10.63 H new ATOM 444 N LEU A 25 -17.739 -5.014 0.436 1.00 8.76 N ATOM 445 CA LEU A 25 -18.836 -4.716 -0.472 1.00 9.72 C ATOM 446 C LEU A 25 -19.148 -3.224 -0.415 1.00 10.28 C ATOM 447 O LEU A 25 -18.927 -2.533 -1.427 1.00 10.67 O ATOM 448 CB LEU A 25 -20.075 -5.544 -0.098 1.00 10.09 C ATOM 449 CG LEU A 25 -21.240 -5.500 -1.097 1.00 10.22 C ATOM 450 CD1 LEU A 25 -21.790 -4.088 -1.239 1.00 10.59 C ATOM 451 CD2 LEU A 25 -20.805 -6.046 -2.451 1.00 10.43 C ATOM 452 OXT LEU A 25 -19.583 -2.756 0.658 1.00 10.54 O ATOM 0 H LEU A 25 -17.537 -4.271 1.105 1.00 8.76 H new ATOM 0 HA LEU A 25 -18.547 -4.980 -1.489 1.00 9.72 H new ATOM 0 HB2 LEU A 25 -19.769 -6.583 0.028 1.00 10.09 H new ATOM 0 HB3 LEU A 25 -20.439 -5.200 0.870 1.00 10.09 H new ATOM 0 HG LEU A 25 -22.039 -6.132 -0.709 1.00 10.22 H new ATOM 0 HD11 LEU A 25 -22.614 -4.088 -1.953 1.00 10.59 H new ATOM 0 HD12 LEU A 25 -22.149 -3.738 -0.271 1.00 10.59 H new ATOM 0 HD13 LEU A 25 -21.002 -3.425 -1.595 1.00 10.59 H new ATOM 0 HD21 LEU A 25 -21.644 -6.007 -3.146 1.00 10.43 H new ATOM 0 HD22 LEU A 25 -19.984 -5.444 -2.839 1.00 10.43 H new ATOM 0 HD23 LEU A 25 -20.476 -7.079 -2.338 1.00 10.43 H new TER 464 LEU A 25