USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 237 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 GLY N :NH3+ -113:sc= 0.0916 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 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 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 76:sc= 0.892 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.12 X(o=-0.12,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.749 -9.622 4.971 1.00 0.00 N ATOM 2 CA GLY A 1 -14.142 -8.498 4.138 1.00 0.00 C ATOM 3 C GLY A 1 -13.636 -8.675 2.705 1.00 0.00 C ATOM 4 O GLY A 1 -12.801 -9.539 2.439 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.595 -10.158 5.253 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.108 -10.243 4.437 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.262 -9.271 5.820 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.228 -8.405 4.135 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.744 -7.574 4.557 1.00 0.00 H new ATOM 8 N LEU A 2 -14.161 -7.843 1.818 1.00 0.00 N ATOM 9 CA LEU A 2 -13.780 -7.902 0.418 1.00 0.00 C ATOM 10 C LEU A 2 -12.561 -7.006 0.187 1.00 0.00 C ATOM 11 O LEU A 2 -12.462 -5.925 0.765 1.00 0.00 O ATOM 12 CB LEU A 2 -14.972 -7.560 -0.478 1.00 0.00 C ATOM 13 CG LEU A 2 -16.231 -8.405 -0.271 1.00 0.00 C ATOM 14 CD1 LEU A 2 -17.381 -7.898 -1.142 1.00 0.00 C ATOM 15 CD2 LEU A 2 -15.940 -9.888 -0.510 1.00 0.00 C ATOM 0 H LEU A 2 -14.848 -7.123 2.043 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.488 -8.916 0.146 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -15.231 -6.513 -0.320 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -14.660 -7.658 -1.518 1.00 0.00 H new ATOM 0 HG LEU A 2 -16.546 -8.302 0.768 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -18.263 -8.516 -0.976 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -17.607 -6.864 -0.880 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -17.093 -7.952 -2.192 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -16.851 -10.467 -0.357 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -15.588 -10.030 -1.532 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -15.174 -10.225 0.188 1.00 0.00 H new ATOM 27 N PHE A 3 -11.662 -7.489 -0.658 1.00 0.00 N ATOM 28 CA PHE A 3 -10.428 -6.772 -0.931 1.00 0.00 C ATOM 29 C PHE A 3 -10.717 -5.374 -1.481 1.00 0.00 C ATOM 30 O PHE A 3 -10.042 -4.411 -1.121 1.00 0.00 O ATOM 31 CB PHE A 3 -9.667 -7.575 -1.987 1.00 0.00 C ATOM 32 CG PHE A 3 -8.335 -6.950 -2.404 1.00 0.00 C ATOM 33 CD1 PHE A 3 -7.290 -6.933 -1.534 1.00 0.00 C ATOM 34 CD2 PHE A 3 -8.197 -6.411 -3.645 1.00 0.00 C ATOM 35 CE1 PHE A 3 -6.053 -6.352 -1.922 1.00 0.00 C ATOM 36 CE2 PHE A 3 -6.959 -5.830 -4.033 1.00 0.00 C ATOM 37 CZ PHE A 3 -5.915 -5.813 -3.162 1.00 0.00 C ATOM 0 H PHE A 3 -11.764 -8.369 -1.163 1.00 0.00 H new ATOM 0 HA PHE A 3 -9.852 -6.660 -0.012 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.481 -8.578 -1.602 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.297 -7.684 -2.870 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.400 -7.361 -0.549 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -9.027 -6.424 -4.335 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.222 -6.339 -1.232 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.848 -5.403 -5.019 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.975 -5.371 -3.456 1.00 0.00 H new ATOM 47 N GLY A 4 -11.720 -5.308 -2.343 1.00 0.00 N ATOM 48 CA GLY A 4 -12.094 -4.047 -2.961 1.00 0.00 C ATOM 49 C GLY A 4 -12.469 -3.008 -1.903 1.00 0.00 C ATOM 50 O GLY A 4 -12.013 -1.866 -1.959 1.00 0.00 O ATOM 0 H GLY A 4 -12.286 -6.107 -2.629 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.266 -3.674 -3.565 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.935 -4.204 -3.636 1.00 0.00 H new ATOM 54 N LYS A 5 -13.295 -3.440 -0.961 1.00 0.00 N ATOM 55 CA LYS A 5 -13.806 -2.539 0.058 1.00 0.00 C ATOM 56 C LYS A 5 -12.669 -2.152 1.006 1.00 0.00 C ATOM 57 O LYS A 5 -12.451 -0.970 1.269 1.00 0.00 O ATOM 58 CB LYS A 5 -15.012 -3.159 0.766 1.00 0.00 C ATOM 59 CG LYS A 5 -16.212 -3.252 -0.178 1.00 0.00 C ATOM 60 CD LYS A 5 -17.414 -3.886 0.526 1.00 0.00 C ATOM 61 CE LYS A 5 -18.653 -3.857 -0.371 1.00 0.00 C ATOM 62 NZ LYS A 5 -19.832 -4.376 0.356 1.00 0.00 N ATOM 0 H LYS A 5 -13.623 -4.403 -0.882 1.00 0.00 H new ATOM 0 HA LYS A 5 -14.171 -1.618 -0.396 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -14.753 -4.153 1.130 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -15.275 -2.559 1.637 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -16.478 -2.257 -0.534 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -15.945 -3.843 -1.054 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -17.180 -4.916 0.796 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -17.620 -3.352 1.454 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -18.844 -2.837 -0.704 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -18.477 -4.456 -1.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -20.664 -4.349 -0.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -19.653 -5.357 0.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -20.009 -3.788 1.195 1.00 0.00 H new ATOM 76 N LEU A 6 -11.972 -3.169 1.491 1.00 0.00 N ATOM 77 CA LEU A 6 -10.811 -2.946 2.337 1.00 0.00 C ATOM 78 C LEU A 6 -9.937 -1.855 1.716 1.00 0.00 C ATOM 79 O LEU A 6 -9.541 -0.910 2.397 1.00 0.00 O ATOM 80 CB LEU A 6 -10.070 -4.262 2.585 1.00 0.00 C ATOM 81 CG LEU A 6 -10.764 -5.257 3.517 1.00 0.00 C ATOM 82 CD1 LEU A 6 -10.222 -6.673 3.308 1.00 0.00 C ATOM 83 CD2 LEU A 6 -10.655 -4.811 4.976 1.00 0.00 C ATOM 0 H LEU A 6 -12.189 -4.150 1.314 1.00 0.00 H new ATOM 0 HA LEU A 6 -11.117 -2.589 3.320 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.904 -4.749 1.624 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.088 -4.031 2.999 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.824 -5.277 3.266 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.732 -7.361 3.982 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.396 -6.980 2.277 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.152 -6.687 3.516 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -11.157 -5.536 5.617 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.604 -4.743 5.258 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -11.126 -3.835 5.094 1.00 0.00 H new ATOM 95 N ILE A 7 -9.661 -2.022 0.431 1.00 0.00 N ATOM 96 CA ILE A 7 -8.703 -1.164 -0.245 1.00 0.00 C ATOM 97 C ILE A 7 -9.267 0.255 -0.332 1.00 0.00 C ATOM 98 O ILE A 7 -8.583 1.221 0.003 1.00 0.00 O ATOM 99 CB ILE A 7 -8.318 -1.756 -1.603 1.00 0.00 C ATOM 100 CG1 ILE A 7 -7.372 -2.946 -1.433 1.00 0.00 C ATOM 101 CG2 ILE A 7 -7.732 -0.683 -2.523 1.00 0.00 C ATOM 102 CD1 ILE A 7 -5.932 -2.476 -1.215 1.00 0.00 C ATOM 0 H ILE A 7 -10.084 -2.738 -0.160 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.777 -1.105 0.326 1.00 0.00 H new ATOM 0 HB ILE A 7 -9.223 -2.130 -2.082 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.693 -3.552 -0.585 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.421 -3.583 -2.316 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.467 -1.130 -3.481 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.470 0.103 -2.681 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.841 -0.256 -2.063 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.281 -3.342 -1.097 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.606 -1.891 -2.075 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.882 -1.860 -0.317 1.00 0.00 H new ATOM 114 N LYS A 8 -10.510 0.337 -0.783 1.00 0.00 N ATOM 115 CA LYS A 8 -11.222 1.603 -0.789 1.00 0.00 C ATOM 116 C LYS A 8 -11.018 2.305 0.555 1.00 0.00 C ATOM 117 O LYS A 8 -10.707 3.495 0.597 1.00 0.00 O ATOM 118 CB LYS A 8 -12.693 1.389 -1.152 1.00 0.00 C ATOM 119 CG LYS A 8 -12.870 1.251 -2.666 1.00 0.00 C ATOM 120 CD LYS A 8 -14.336 1.003 -3.027 1.00 0.00 C ATOM 121 CE LYS A 8 -14.512 0.868 -4.540 1.00 0.00 C ATOM 122 NZ LYS A 8 -15.936 0.646 -4.878 1.00 0.00 N ATOM 0 H LYS A 8 -11.042 -0.453 -1.147 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.819 2.262 -1.558 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -13.067 0.494 -0.655 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.287 2.227 -0.788 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.518 2.156 -3.161 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.257 0.428 -3.034 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -14.687 0.097 -2.534 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -14.949 1.825 -2.658 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.150 1.769 -5.036 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.911 0.037 -4.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.038 0.556 -5.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -16.270 -0.226 -4.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -16.502 1.451 -4.543 1.00 0.00 H new ATOM 136 N LYS A 9 -11.199 1.539 1.620 1.00 0.00 N ATOM 137 CA LYS A 9 -11.210 2.107 2.958 1.00 0.00 C ATOM 138 C LYS A 9 -9.844 2.727 3.255 1.00 0.00 C ATOM 139 O LYS A 9 -9.761 3.807 3.837 1.00 0.00 O ATOM 140 CB LYS A 9 -11.645 1.057 3.982 1.00 0.00 C ATOM 141 CG LYS A 9 -11.730 1.663 5.385 1.00 0.00 C ATOM 142 CD LYS A 9 -12.877 2.671 5.479 1.00 0.00 C ATOM 143 CE LYS A 9 -13.186 3.014 6.938 1.00 0.00 C ATOM 144 NZ LYS A 9 -14.233 4.058 7.013 1.00 0.00 N ATOM 0 H LYS A 9 -11.339 0.529 1.584 1.00 0.00 H new ATOM 0 HA LYS A 9 -11.946 2.908 3.026 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -12.615 0.648 3.699 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.937 0.228 3.982 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.877 0.871 6.119 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.788 2.154 5.630 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.614 3.579 4.936 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -13.767 2.261 5.002 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -13.517 2.120 7.466 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -12.281 3.362 7.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -14.431 4.280 8.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -13.903 4.916 6.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -15.101 3.713 6.556 1.00 0.00 H new ATOM 158 N PHE A 10 -8.805 2.016 2.842 1.00 0.00 N ATOM 159 CA PHE A 10 -7.445 2.476 3.070 1.00 0.00 C ATOM 160 C PHE A 10 -7.096 3.637 2.136 1.00 0.00 C ATOM 161 O PHE A 10 -6.307 4.510 2.493 1.00 0.00 O ATOM 162 CB PHE A 10 -6.517 1.298 2.768 1.00 0.00 C ATOM 163 CG PHE A 10 -6.865 0.020 3.536 1.00 0.00 C ATOM 164 CD1 PHE A 10 -7.456 0.101 4.758 1.00 0.00 C ATOM 165 CD2 PHE A 10 -6.582 -1.196 2.996 1.00 0.00 C ATOM 166 CE1 PHE A 10 -7.779 -1.085 5.470 1.00 0.00 C ATOM 167 CE2 PHE A 10 -6.904 -2.382 3.709 1.00 0.00 C ATOM 168 CZ PHE A 10 -7.496 -2.301 4.930 1.00 0.00 C ATOM 0 H PHE A 10 -8.877 1.125 2.351 1.00 0.00 H new ATOM 0 HA PHE A 10 -7.338 2.825 4.097 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.549 1.088 1.699 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.493 1.585 3.006 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.680 1.067 5.187 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.113 -1.260 2.025 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -8.249 -1.021 6.440 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.678 -3.348 3.281 1.00 0.00 H new ATOM 0 HZ PHE A 10 -7.742 -3.202 5.472 1.00 0.00 H new ATOM 178 N GLY A 11 -7.699 3.608 0.956 1.00 0.00 N ATOM 179 CA GLY A 11 -7.350 4.558 -0.086 1.00 0.00 C ATOM 180 C GLY A 11 -6.065 4.141 -0.801 1.00 0.00 C ATOM 181 O GLY A 11 -5.240 4.986 -1.148 1.00 0.00 O ATOM 0 H GLY A 11 -8.427 2.941 0.699 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -8.165 4.628 -0.807 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.223 5.549 0.349 1.00 0.00 H new ATOM 185 N ARG A 12 -5.932 2.838 -1.000 1.00 0.00 N ATOM 186 CA ARG A 12 -4.765 2.298 -1.677 1.00 0.00 C ATOM 187 C ARG A 12 -3.490 2.680 -0.922 1.00 0.00 C ATOM 188 O ARG A 12 -2.428 2.828 -1.524 1.00 0.00 O ATOM 189 CB ARG A 12 -4.673 2.816 -3.114 1.00 0.00 C ATOM 190 CG ARG A 12 -5.964 2.531 -3.883 1.00 0.00 C ATOM 191 CD ARG A 12 -5.838 2.964 -5.346 1.00 0.00 C ATOM 192 NE ARG A 12 -5.770 4.440 -5.431 1.00 0.00 N ATOM 193 CZ ARG A 12 -5.467 5.113 -6.550 1.00 0.00 C ATOM 194 NH1 ARG A 12 -5.308 4.456 -7.706 1.00 0.00 N ATOM 195 NH2 ARG A 12 -5.324 6.446 -6.511 1.00 0.00 N ATOM 0 H ARG A 12 -6.614 2.140 -0.704 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.867 1.213 -1.700 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.480 3.889 -3.106 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.832 2.344 -3.621 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.194 1.467 -3.834 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.795 3.058 -3.414 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.944 2.524 -5.789 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.691 2.597 -5.918 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.966 4.978 -4.587 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.417 3.442 -7.736 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.077 4.969 -8.557 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.446 6.946 -5.631 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.093 6.959 -7.362 1.00 0.00 H new ATOM 209 N LYS A 13 -3.638 2.831 0.386 1.00 0.00 N ATOM 210 CA LYS A 13 -2.491 3.067 1.246 1.00 0.00 C ATOM 211 C LYS A 13 -1.715 1.760 1.425 1.00 0.00 C ATOM 212 O LYS A 13 -0.498 1.775 1.598 1.00 0.00 O ATOM 213 CB LYS A 13 -2.932 3.704 2.565 1.00 0.00 C ATOM 214 CG LYS A 13 -3.308 5.174 2.365 1.00 0.00 C ATOM 215 CD LYS A 13 -2.068 6.069 2.416 1.00 0.00 C ATOM 216 CE LYS A 13 -2.450 7.543 2.276 1.00 0.00 C ATOM 217 NZ LYS A 13 -1.243 8.399 2.332 1.00 0.00 N ATOM 0 H LYS A 13 -4.535 2.794 0.871 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.810 3.782 0.784 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.785 3.159 2.969 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.128 3.627 3.297 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.811 5.297 1.406 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.014 5.481 3.137 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.542 5.914 3.358 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.381 5.790 1.617 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.972 7.701 1.332 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.139 7.823 3.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.520 9.397 2.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.761 8.260 3.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.599 8.142 1.557 1.00 0.00 H new ATOM 231 N ALA A 14 -2.452 0.660 1.375 1.00 0.00 N ATOM 232 CA ALA A 14 -1.840 -0.655 1.455 1.00 0.00 C ATOM 233 C ALA A 14 -0.931 -0.864 0.243 1.00 0.00 C ATOM 234 O ALA A 14 0.189 -1.356 0.380 1.00 0.00 O ATOM 235 CB ALA A 14 -2.932 -1.722 1.555 1.00 0.00 C ATOM 0 H ALA A 14 -3.468 0.653 1.280 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.222 -0.736 2.349 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.472 -2.709 1.615 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.532 -1.546 2.448 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.571 -1.672 0.673 1.00 0.00 H new ATOM 241 N ILE A 15 -1.446 -0.481 -0.916 1.00 0.00 N ATOM 242 CA ILE A 15 -0.699 -0.632 -2.153 1.00 0.00 C ATOM 243 C ILE A 15 0.517 0.296 -2.128 1.00 0.00 C ATOM 244 O ILE A 15 1.621 -0.110 -2.485 1.00 0.00 O ATOM 245 CB ILE A 15 -1.612 -0.416 -3.361 1.00 0.00 C ATOM 246 CG1 ILE A 15 -2.635 -1.548 -3.485 1.00 0.00 C ATOM 247 CG2 ILE A 15 -0.796 -0.238 -4.643 1.00 0.00 C ATOM 248 CD1 ILE A 15 -3.866 -1.090 -4.269 1.00 0.00 C ATOM 0 H ILE A 15 -2.372 -0.066 -1.025 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.321 -1.650 -2.246 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.170 0.507 -3.205 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.178 -2.403 -3.984 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.935 -1.882 -2.492 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.471 -0.086 -5.486 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.142 0.628 -4.541 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.193 -1.129 -4.817 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.577 -1.913 -4.343 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.334 -0.251 -3.754 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.565 -0.780 -5.270 1.00 0.00 H new ATOM 260 N SER A 16 0.272 1.527 -1.701 1.00 0.00 N ATOM 261 CA SER A 16 1.320 2.534 -1.680 1.00 0.00 C ATOM 262 C SER A 16 2.473 2.069 -0.789 1.00 0.00 C ATOM 263 O SER A 16 3.640 2.199 -1.158 1.00 0.00 O ATOM 264 CB SER A 16 0.781 3.880 -1.191 1.00 0.00 C ATOM 265 OG SER A 16 -0.163 4.439 -2.101 1.00 0.00 O ATOM 0 H SER A 16 -0.636 1.849 -1.367 1.00 0.00 H new ATOM 0 HA SER A 16 1.686 2.668 -2.698 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.312 3.750 -0.216 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.610 4.575 -1.056 1.00 0.00 H new ATOM 0 HG SER A 16 -1.018 3.969 -2.015 1.00 0.00 H new ATOM 271 N TYR A 17 2.108 1.536 0.368 1.00 0.00 N ATOM 272 CA TYR A 17 3.098 1.107 1.340 1.00 0.00 C ATOM 273 C TYR A 17 3.838 -0.141 0.854 1.00 0.00 C ATOM 274 O TYR A 17 5.030 -0.303 1.116 1.00 0.00 O ATOM 275 CB TYR A 17 2.319 0.761 2.611 1.00 0.00 C ATOM 276 CG TYR A 17 3.202 0.332 3.785 1.00 0.00 C ATOM 277 CD1 TYR A 17 3.733 1.282 4.634 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.469 -1.006 3.994 1.00 0.00 C ATOM 279 CE1 TYR A 17 4.563 0.878 5.737 1.00 0.00 C ATOM 280 CE2 TYR A 17 4.300 -1.410 5.099 1.00 0.00 C ATOM 281 CZ TYR A 17 4.806 -0.448 5.916 1.00 0.00 C ATOM 282 OH TYR A 17 5.592 -0.830 6.959 1.00 0.00 O ATOM 0 H TYR A 17 1.140 1.392 0.654 1.00 0.00 H new ATOM 0 HA TYR A 17 3.839 1.889 1.504 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.730 1.627 2.911 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.616 -0.041 2.387 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.525 2.329 4.470 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.055 -1.750 3.329 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.984 1.612 6.408 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.516 -2.453 5.275 1.00 0.00 H new ATOM 0 HH TYR A 17 5.678 -1.806 6.964 1.00 0.00 H new ATOM 292 N ALA A 18 3.102 -0.992 0.156 1.00 0.00 N ATOM 293 CA ALA A 18 3.678 -2.212 -0.385 1.00 0.00 C ATOM 294 C ALA A 18 4.738 -1.852 -1.428 1.00 0.00 C ATOM 295 O ALA A 18 5.821 -2.433 -1.443 1.00 0.00 O ATOM 296 CB ALA A 18 2.565 -3.089 -0.963 1.00 0.00 C ATOM 0 H ALA A 18 2.111 -0.861 -0.048 1.00 0.00 H new ATOM 0 HA ALA A 18 4.170 -2.785 0.400 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.996 -4.004 -1.369 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.854 -3.341 -0.176 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.050 -2.548 -1.757 1.00 0.00 H new ATOM 302 N VAL A 19 4.387 -0.895 -2.276 1.00 0.00 N ATOM 303 CA VAL A 19 5.277 -0.484 -3.348 1.00 0.00 C ATOM 304 C VAL A 19 6.502 0.211 -2.751 1.00 0.00 C ATOM 305 O VAL A 19 7.633 -0.076 -3.138 1.00 0.00 O ATOM 306 CB VAL A 19 4.521 0.394 -4.347 1.00 0.00 C ATOM 307 CG1 VAL A 19 5.490 1.123 -5.280 1.00 0.00 C ATOM 308 CG2 VAL A 19 3.509 -0.430 -5.145 1.00 0.00 C ATOM 0 H VAL A 19 3.499 -0.393 -2.242 1.00 0.00 H new ATOM 0 HA VAL A 19 5.634 -1.352 -3.902 1.00 0.00 H new ATOM 0 HB VAL A 19 3.970 1.146 -3.782 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.926 1.740 -5.980 1.00 0.00 H new ATOM 0 HG12 VAL A 19 6.154 1.756 -4.692 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.080 0.393 -5.834 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.985 0.218 -5.848 1.00 0.00 H new ATOM 0 HG22 VAL A 19 4.030 -1.214 -5.694 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.789 -0.882 -4.463 1.00 0.00 H new ATOM 318 N LYS A 20 6.235 1.111 -1.815 1.00 0.00 N ATOM 319 CA LYS A 20 7.296 1.893 -1.204 1.00 0.00 C ATOM 320 C LYS A 20 8.261 0.956 -0.475 1.00 0.00 C ATOM 321 O LYS A 20 9.476 1.119 -0.562 1.00 0.00 O ATOM 322 CB LYS A 20 6.709 2.988 -0.312 1.00 0.00 C ATOM 323 CG LYS A 20 6.090 4.107 -1.151 1.00 0.00 C ATOM 324 CD LYS A 20 7.136 5.161 -1.518 1.00 0.00 C ATOM 325 CE LYS A 20 6.507 6.302 -2.321 1.00 0.00 C ATOM 326 NZ LYS A 20 7.521 7.332 -2.640 1.00 0.00 N ATOM 0 H LYS A 20 5.299 1.316 -1.465 1.00 0.00 H new ATOM 0 HA LYS A 20 7.874 2.413 -1.968 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.952 2.560 0.345 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.490 3.398 0.328 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.657 3.688 -2.059 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.277 4.575 -0.596 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.591 5.558 -0.611 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.934 4.699 -2.099 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.075 5.911 -3.242 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.692 6.749 -1.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.077 8.099 -3.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.914 7.717 -1.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.285 6.905 -3.202 1.00 0.00 H new ATOM 340 N LYS A 21 7.681 -0.006 0.228 1.00 0.00 N ATOM 341 CA LYS A 21 8.473 -0.969 0.973 1.00 0.00 C ATOM 342 C LYS A 21 9.354 -1.759 0.003 1.00 0.00 C ATOM 343 O LYS A 21 10.539 -1.964 0.260 1.00 0.00 O ATOM 344 CB LYS A 21 7.570 -1.849 1.840 1.00 0.00 C ATOM 345 CG LYS A 21 8.394 -2.867 2.633 1.00 0.00 C ATOM 346 CD LYS A 21 7.498 -3.706 3.546 1.00 0.00 C ATOM 347 CE LYS A 21 8.307 -4.783 4.270 1.00 0.00 C ATOM 348 NZ LYS A 21 7.422 -5.618 5.112 1.00 0.00 N ATOM 0 H LYS A 21 6.672 -0.139 0.297 1.00 0.00 H new ATOM 0 HA LYS A 21 9.141 -0.458 1.666 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.998 -1.225 2.527 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.850 -2.371 1.209 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.931 -3.520 1.945 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.143 -2.347 3.230 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.011 -3.060 4.276 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.709 -4.173 2.957 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.823 -5.409 3.542 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.073 -4.316 4.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.987 -6.344 5.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.949 -5.019 5.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.707 -6.078 4.514 1.00 0.00 H new ATOM 362 N ALA A 22 8.740 -2.182 -1.092 1.00 0.00 N ATOM 363 CA ALA A 22 9.375 -3.137 -1.985 1.00 0.00 C ATOM 364 C ALA A 22 10.172 -2.381 -3.050 1.00 0.00 C ATOM 365 O ALA A 22 10.722 -2.989 -3.967 1.00 0.00 O ATOM 366 CB ALA A 22 8.311 -4.053 -2.593 1.00 0.00 C ATOM 0 H ALA A 22 7.809 -1.881 -1.381 1.00 0.00 H new ATOM 0 HA ALA A 22 10.074 -3.769 -1.437 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.787 -4.769 -3.263 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.794 -4.589 -1.797 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.593 -3.454 -3.153 1.00 0.00 H new ATOM 372 N ARG A 23 10.209 -1.066 -2.894 1.00 0.00 N ATOM 373 CA ARG A 23 11.130 -0.246 -3.663 1.00 0.00 C ATOM 374 C ARG A 23 12.337 0.140 -2.806 1.00 0.00 C ATOM 375 O ARG A 23 13.455 0.235 -3.311 1.00 0.00 O ATOM 376 CB ARG A 23 10.445 1.025 -4.169 1.00 0.00 C ATOM 377 CG ARG A 23 11.359 1.797 -5.123 1.00 0.00 C ATOM 378 CD ARG A 23 10.592 2.918 -5.829 1.00 0.00 C ATOM 379 NE ARG A 23 11.497 3.652 -6.742 1.00 0.00 N ATOM 380 CZ ARG A 23 11.106 4.654 -7.540 1.00 0.00 C ATOM 381 NH1 ARG A 23 9.830 5.063 -7.527 1.00 0.00 N ATOM 382 NH2 ARG A 23 11.992 5.249 -8.352 1.00 0.00 N ATOM 0 H ARG A 23 9.616 -0.548 -2.246 1.00 0.00 H new ATOM 0 HA ARG A 23 11.461 -0.832 -4.520 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.518 0.764 -4.679 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.177 1.659 -3.324 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.197 2.218 -4.568 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.777 1.115 -5.863 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.756 2.501 -6.390 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.172 3.602 -5.092 1.00 0.00 H new ATOM 0 HE ARG A 23 12.479 3.378 -6.765 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.156 4.611 -6.909 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.533 5.826 -8.135 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.964 4.938 -8.362 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.694 6.012 -8.960 1.00 0.00 H new ATOM 396 N GLY A 24 12.071 0.352 -1.526 1.00 0.00 N ATOM 397 CA GLY A 24 13.101 0.824 -0.617 1.00 0.00 C ATOM 398 C GLY A 24 13.836 -0.349 0.036 1.00 0.00 C ATOM 399 O GLY A 24 15.030 -0.540 -0.188 1.00 0.00 O ATOM 0 H GLY A 24 11.157 0.206 -1.097 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.812 1.447 -1.160 1.00 0.00 H new ATOM 0 HA3 GLY A 24 12.652 1.451 0.154 1.00 0.00 H new ATOM 403 N LYS A 25 13.092 -1.103 0.831 1.00 0.00 N ATOM 404 CA LYS A 25 13.685 -2.165 1.626 1.00 0.00 C ATOM 405 C LYS A 25 13.765 -3.442 0.786 1.00 0.00 C ATOM 406 O LYS A 25 14.853 -3.954 0.529 1.00 0.00 O ATOM 407 CB LYS A 25 12.923 -2.341 2.941 1.00 0.00 C ATOM 408 CG LYS A 25 13.045 -1.091 3.816 1.00 0.00 C ATOM 409 CD LYS A 25 12.096 -1.166 5.013 1.00 0.00 C ATOM 410 CE LYS A 25 12.290 0.034 5.943 1.00 0.00 C ATOM 411 NZ LYS A 25 11.367 -0.050 7.097 1.00 0.00 N ATOM 0 H LYS A 25 12.083 -1.000 0.942 1.00 0.00 H new ATOM 0 HA LYS A 25 14.705 -1.904 1.908 1.00 0.00 H new ATOM 0 HB2 LYS A 25 11.872 -2.542 2.733 1.00 0.00 H new ATOM 0 HB3 LYS A 25 13.313 -3.205 3.479 1.00 0.00 H new ATOM 0 HG2 LYS A 25 14.072 -0.987 4.167 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.820 -0.204 3.223 1.00 0.00 H new ATOM 0 HD2 LYS A 25 11.064 -1.196 4.662 1.00 0.00 H new ATOM 0 HD3 LYS A 25 12.272 -2.090 5.564 1.00 0.00 H new ATOM 0 HE2 LYS A 25 13.321 0.065 6.296 1.00 0.00 H new ATOM 0 HE3 LYS A 25 12.113 0.959 5.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.512 0.772 7.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.385 -0.057 6.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.555 -0.923 7.629 1.00 0.00 H new ATOM 425 N HIS A 26 12.596 -3.919 0.381 1.00 0.00 N ATOM 426 CA HIS A 26 12.513 -5.168 -0.355 1.00 0.00 C ATOM 427 C HIS A 26 13.231 -6.272 0.423 1.00 0.00 C ATOM 428 O HIS A 26 12.873 -6.548 1.544 1.00 0.00 O ATOM 429 CB HIS A 26 13.053 -4.998 -1.777 1.00 0.00 C ATOM 430 CG HIS A 26 12.744 -6.158 -2.694 1.00 0.00 C ATOM 431 ND1 HIS A 26 13.690 -6.727 -3.528 1.00 0.00 N ATOM 432 CD2 HIS A 26 11.584 -6.847 -2.899 1.00 0.00 C ATOM 433 CE1 HIS A 26 13.116 -7.714 -4.200 1.00 0.00 C ATOM 434 NE2 HIS A 26 11.811 -7.786 -3.810 1.00 0.00 N ATOM 435 OXT HIS A 26 14.201 -6.833 -0.222 1.00 0.00 O ATOM 0 H HIS A 26 11.700 -3.462 0.549 1.00 0.00 H new ATOM 0 HA HIS A 26 11.469 -5.464 -0.458 1.00 0.00 H new ATOM 0 HB2 HIS A 26 12.636 -4.087 -2.207 1.00 0.00 H new ATOM 0 HB3 HIS A 26 14.134 -4.863 -1.731 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.642 -6.660 -2.405 1.00 0.00 H new ATOM 0 HE1 HIS A 26 13.597 -8.350 -4.929 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.122 -8.452 -4.161 1.00 0.00 H new TER 444 HIS A 26