USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 200 hydrogens (2 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 LYS N :NH3+ 148:sc= 0.0389 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -141:sc= -0.699 (180deg=-3.04!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -141:sc= -0.366 (180deg=-1.94!) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 154:sc= -0.0289 (180deg=-0.604) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 8.888 -2.464 16.120 1.00 0.00 N ATOM 2 CA LYS A 1 9.782 -2.610 14.931 1.00 0.00 C ATOM 3 C LYS A 1 9.552 -3.965 14.257 1.00 0.00 C ATOM 4 O LYS A 1 9.045 -4.893 14.857 1.00 0.00 O ATOM 5 CB LYS A 1 11.210 -2.516 15.476 1.00 0.00 C ATOM 6 CG LYS A 1 11.799 -1.149 15.119 1.00 0.00 C ATOM 7 CD LYS A 1 13.171 -0.992 15.776 1.00 0.00 C ATOM 8 CE LYS A 1 14.133 -2.040 15.209 1.00 0.00 C ATOM 9 NZ LYS A 1 15.364 -1.932 16.043 1.00 0.00 N ATOM 0 H1 LYS A 1 9.364 -1.888 16.843 1.00 0.00 H new ATOM 0 H2 LYS A 1 8.003 -1.999 15.834 1.00 0.00 H new ATOM 0 H3 LYS A 1 8.675 -3.404 16.511 1.00 0.00 H new ATOM 0 HA LYS A 1 9.588 -1.844 14.181 1.00 0.00 H new ATOM 0 HB2 LYS A 1 11.209 -2.653 16.557 1.00 0.00 H new ATOM 0 HB3 LYS A 1 11.825 -3.311 15.055 1.00 0.00 H new ATOM 0 HG2 LYS A 1 11.890 -1.053 14.037 1.00 0.00 H new ATOM 0 HG3 LYS A 1 11.131 -0.356 15.455 1.00 0.00 H new ATOM 0 HD2 LYS A 1 13.560 0.010 15.595 1.00 0.00 H new ATOM 0 HD3 LYS A 1 13.084 -1.110 16.856 1.00 0.00 H new ATOM 0 HE2 LYS A 1 13.704 -3.040 15.267 1.00 0.00 H new ATOM 0 HE3 LYS A 1 14.351 -1.847 14.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 16.069 -2.621 15.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 15.755 -0.972 15.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 15.128 -2.128 17.037 1.00 0.00 H new ATOM 25 N LEU A 2 9.919 -4.084 13.011 1.00 0.00 N ATOM 26 CA LEU A 2 9.722 -5.374 12.290 1.00 0.00 C ATOM 27 C LEU A 2 8.228 -5.650 12.102 1.00 0.00 C ATOM 28 O LEU A 2 7.490 -5.807 13.053 1.00 0.00 O ATOM 29 CB LEU A 2 10.358 -6.438 13.186 1.00 0.00 C ATOM 30 CG LEU A 2 10.735 -7.655 12.338 1.00 0.00 C ATOM 31 CD1 LEU A 2 12.251 -7.690 12.139 1.00 0.00 C ATOM 32 CD2 LEU A 2 10.287 -8.934 13.049 1.00 0.00 C ATOM 0 H LEU A 2 10.348 -3.341 12.459 1.00 0.00 H new ATOM 0 HA LEU A 2 10.171 -5.363 11.297 1.00 0.00 H new ATOM 0 HB2 LEU A 2 11.243 -6.034 13.677 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.663 -6.730 13.973 1.00 0.00 H new ATOM 0 HG LEU A 2 10.242 -7.586 11.369 1.00 0.00 H new ATOM 0 HD11 LEU A 2 12.519 -8.557 11.535 1.00 0.00 H new ATOM 0 HD12 LEU A 2 12.572 -6.781 11.631 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.744 -7.757 13.109 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.556 -9.800 12.444 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.779 -9.002 14.019 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.206 -8.912 13.191 1.00 0.00 H new ATOM 44 N LYS A 3 7.779 -5.707 10.879 1.00 0.00 N ATOM 45 CA LYS A 3 6.334 -5.972 10.625 1.00 0.00 C ATOM 46 C LYS A 3 6.155 -6.645 9.258 1.00 0.00 C ATOM 47 O LYS A 3 5.237 -6.344 8.523 1.00 0.00 O ATOM 48 CB LYS A 3 5.677 -4.590 10.631 1.00 0.00 C ATOM 49 CG LYS A 3 5.254 -4.222 12.057 1.00 0.00 C ATOM 50 CD LYS A 3 4.611 -2.831 12.051 1.00 0.00 C ATOM 51 CE LYS A 3 5.706 -1.762 12.100 1.00 0.00 C ATOM 52 NZ LYS A 3 5.320 -0.866 13.226 1.00 0.00 N ATOM 0 H LYS A 3 8.350 -5.582 10.043 1.00 0.00 H new ATOM 0 HA LYS A 3 5.895 -6.638 11.368 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.373 -3.845 10.245 1.00 0.00 H new ATOM 0 HB3 LYS A 3 4.809 -4.587 9.972 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.549 -4.959 12.441 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.119 -4.232 12.720 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.003 -2.703 11.155 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.944 -2.723 12.906 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.686 -2.208 12.269 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.764 -1.213 11.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.024 -0.107 13.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.386 -0.450 13.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.280 -1.415 14.108 1.00 0.00 H new ATOM 66 N LEU A 4 7.032 -7.550 8.912 1.00 0.00 N ATOM 67 CA LEU A 4 6.918 -8.240 7.592 1.00 0.00 C ATOM 68 C LEU A 4 5.476 -8.694 7.343 1.00 0.00 C ATOM 69 O LEU A 4 4.918 -8.466 6.287 1.00 0.00 O ATOM 70 CB LEU A 4 7.849 -9.450 7.702 1.00 0.00 C ATOM 71 CG LEU A 4 8.559 -9.679 6.365 1.00 0.00 C ATOM 72 CD1 LEU A 4 9.991 -9.149 6.450 1.00 0.00 C ATOM 73 CD2 LEU A 4 8.592 -11.177 6.053 1.00 0.00 C ATOM 0 H LEU A 4 7.823 -7.842 9.486 1.00 0.00 H new ATOM 0 HA LEU A 4 7.187 -7.586 6.762 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.583 -9.286 8.491 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.278 -10.336 7.978 1.00 0.00 H new ATOM 0 HG LEU A 4 8.021 -9.154 5.576 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.496 -9.312 5.498 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.971 -8.082 6.672 1.00 0.00 H new ATOM 0 HD13 LEU A 4 10.527 -9.675 7.240 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.098 -11.339 5.101 1.00 0.00 H new ATOM 0 HD22 LEU A 4 9.129 -11.701 6.843 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.573 -11.559 5.992 1.00 0.00 H new ATOM 85 N PHE A 5 4.870 -9.337 8.303 1.00 0.00 N ATOM 86 CA PHE A 5 3.466 -9.812 8.121 1.00 0.00 C ATOM 87 C PHE A 5 2.570 -8.684 7.628 1.00 0.00 C ATOM 88 O PHE A 5 1.693 -8.878 6.811 1.00 0.00 O ATOM 89 CB PHE A 5 3.026 -10.261 9.513 1.00 0.00 C ATOM 90 CG PHE A 5 2.171 -11.501 9.400 1.00 0.00 C ATOM 91 CD1 PHE A 5 2.774 -12.759 9.276 1.00 0.00 C ATOM 92 CD2 PHE A 5 0.776 -11.391 9.419 1.00 0.00 C ATOM 93 CE1 PHE A 5 1.979 -13.907 9.171 1.00 0.00 C ATOM 94 CE2 PHE A 5 -0.018 -12.539 9.314 1.00 0.00 C ATOM 95 CZ PHE A 5 0.583 -13.797 9.190 1.00 0.00 C ATOM 0 H PHE A 5 5.286 -9.555 9.208 1.00 0.00 H new ATOM 0 HA PHE A 5 3.400 -10.610 7.381 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.899 -10.465 10.133 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.466 -9.464 10.003 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.851 -12.844 9.261 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.312 -10.420 9.515 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.443 -14.878 9.075 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.095 -12.454 9.329 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.030 -14.683 9.109 1.00 0.00 H new ATOM 105 N LYS A 6 2.777 -7.514 8.136 1.00 0.00 N ATOM 106 CA LYS A 6 1.930 -6.358 7.723 1.00 0.00 C ATOM 107 C LYS A 6 2.373 -5.800 6.364 1.00 0.00 C ATOM 108 O LYS A 6 1.840 -4.816 5.890 1.00 0.00 O ATOM 109 CB LYS A 6 2.118 -5.317 8.824 1.00 0.00 C ATOM 110 CG LYS A 6 0.800 -5.146 9.583 1.00 0.00 C ATOM 111 CD LYS A 6 0.906 -3.959 10.541 1.00 0.00 C ATOM 112 CE LYS A 6 0.535 -4.414 11.955 1.00 0.00 C ATOM 113 NZ LYS A 6 -0.692 -5.242 11.782 1.00 0.00 N ATOM 0 H LYS A 6 3.498 -7.299 8.824 1.00 0.00 H new ATOM 0 HA LYS A 6 0.886 -6.646 7.603 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.907 -5.631 9.507 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.429 -4.366 8.393 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.017 -4.986 8.880 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.569 -6.055 10.139 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.919 -3.558 10.530 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.242 -3.157 10.219 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.341 -4.992 12.408 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.348 -3.562 12.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.351 -5.053 12.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.148 -5.002 10.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.434 -6.249 11.783 1.00 0.00 H new ATOM 127 N LYS A 7 3.330 -6.421 5.728 1.00 0.00 N ATOM 128 CA LYS A 7 3.784 -5.917 4.396 1.00 0.00 C ATOM 129 C LYS A 7 2.712 -6.205 3.343 1.00 0.00 C ATOM 130 O LYS A 7 2.724 -5.662 2.256 1.00 0.00 O ATOM 131 CB LYS A 7 5.060 -6.700 4.086 1.00 0.00 C ATOM 132 CG LYS A 7 6.135 -6.359 5.118 1.00 0.00 C ATOM 133 CD LYS A 7 6.636 -4.933 4.882 1.00 0.00 C ATOM 134 CE LYS A 7 7.376 -4.442 6.127 1.00 0.00 C ATOM 135 NZ LYS A 7 6.642 -3.217 6.552 1.00 0.00 N ATOM 0 H LYS A 7 3.816 -7.251 6.069 1.00 0.00 H new ATOM 0 HA LYS A 7 3.960 -4.841 4.396 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.854 -7.770 4.100 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.413 -6.457 3.084 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.729 -6.451 6.125 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.963 -7.064 5.042 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.299 -4.907 4.017 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.797 -4.273 4.660 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.372 -5.198 6.913 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.420 -4.220 5.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.091 -2.821 7.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.669 -2.513 5.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.653 -3.461 6.764 1.00 0.00 H new ATOM 149 N ILE A 8 1.795 -7.067 3.667 1.00 0.00 N ATOM 150 CA ILE A 8 0.712 -7.427 2.709 1.00 0.00 C ATOM 151 C ILE A 8 -0.469 -6.457 2.827 1.00 0.00 C ATOM 152 O ILE A 8 -1.410 -6.519 2.060 1.00 0.00 O ATOM 153 CB ILE A 8 0.288 -8.832 3.133 1.00 0.00 C ATOM 154 CG1 ILE A 8 1.451 -9.800 2.894 1.00 0.00 C ATOM 155 CG2 ILE A 8 -0.928 -9.268 2.315 1.00 0.00 C ATOM 156 CD1 ILE A 8 0.943 -11.244 2.936 1.00 0.00 C ATOM 0 H ILE A 8 1.747 -7.545 4.567 1.00 0.00 H new ATOM 0 HA ILE A 8 1.046 -7.380 1.672 1.00 0.00 H new ATOM 0 HB ILE A 8 0.024 -8.835 4.191 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.913 -9.596 1.928 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.220 -9.653 3.653 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -1.230 -10.271 2.618 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.750 -8.574 2.487 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.672 -9.271 1.256 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.775 -11.927 2.765 1.00 0.00 H new ATOM 0 HD12 ILE A 8 0.502 -11.446 3.912 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.190 -11.388 2.161 1.00 0.00 H new ATOM 168 N GLY A 9 -0.437 -5.569 3.783 1.00 0.00 N ATOM 169 CA GLY A 9 -1.569 -4.610 3.946 1.00 0.00 C ATOM 170 C GLY A 9 -1.204 -3.260 3.325 1.00 0.00 C ATOM 171 O GLY A 9 -1.862 -2.264 3.555 1.00 0.00 O ATOM 0 H GLY A 9 0.321 -5.465 4.457 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.465 -5.008 3.470 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.799 -4.483 5.004 1.00 0.00 H new ATOM 175 N ILE A 10 -0.165 -3.216 2.541 1.00 0.00 N ATOM 176 CA ILE A 10 0.238 -1.926 1.908 1.00 0.00 C ATOM 177 C ILE A 10 -0.784 -1.516 0.847 1.00 0.00 C ATOM 178 O ILE A 10 -1.226 -0.385 0.800 1.00 0.00 O ATOM 179 CB ILE A 10 1.592 -2.212 1.260 1.00 0.00 C ATOM 180 CG1 ILE A 10 2.626 -2.488 2.353 1.00 0.00 C ATOM 181 CG2 ILE A 10 2.033 -1.003 0.431 1.00 0.00 C ATOM 182 CD1 ILE A 10 4.014 -2.603 1.724 1.00 0.00 C ATOM 0 H ILE A 10 0.424 -4.016 2.310 1.00 0.00 H new ATOM 0 HA ILE A 10 0.292 -1.111 2.630 1.00 0.00 H new ATOM 0 HB ILE A 10 1.507 -3.082 0.608 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.615 -1.685 3.090 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.377 -3.409 2.880 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.999 -1.210 -0.030 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.295 -0.806 -0.347 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.120 -0.130 1.078 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.751 -2.800 2.503 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.020 -3.421 1.003 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.262 -1.671 1.217 1.00 0.00 H new ATOM 194 N GLY A 11 -1.157 -2.424 -0.012 1.00 0.00 N ATOM 195 CA GLY A 11 -2.145 -2.083 -1.073 1.00 0.00 C ATOM 196 C GLY A 11 -3.566 -2.309 -0.556 1.00 0.00 C ATOM 197 O GLY A 11 -4.510 -1.712 -1.032 1.00 0.00 O ATOM 0 H GLY A 11 -0.820 -3.387 -0.025 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.021 -1.044 -1.377 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.969 -2.697 -1.956 1.00 0.00 H new ATOM 201 N LYS A 12 -3.729 -3.169 0.411 1.00 0.00 N ATOM 202 CA LYS A 12 -5.097 -3.429 0.948 1.00 0.00 C ATOM 203 C LYS A 12 -5.638 -2.185 1.655 1.00 0.00 C ATOM 204 O LYS A 12 -6.834 -1.968 1.725 1.00 0.00 O ATOM 205 CB LYS A 12 -4.927 -4.576 1.942 1.00 0.00 C ATOM 206 CG LYS A 12 -6.180 -5.453 1.924 1.00 0.00 C ATOM 207 CD LYS A 12 -6.317 -6.177 3.263 1.00 0.00 C ATOM 208 CE LYS A 12 -7.766 -6.628 3.453 1.00 0.00 C ATOM 209 NZ LYS A 12 -8.560 -5.367 3.490 1.00 0.00 N ATOM 0 H LYS A 12 -2.979 -3.701 0.852 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.805 -3.677 0.157 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.050 -5.170 1.683 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.760 -4.182 2.944 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.062 -4.841 1.738 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.118 -6.177 1.112 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.650 -7.039 3.293 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.021 -5.516 4.078 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.089 -7.274 2.636 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.885 -7.197 4.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.312 -5.451 4.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.937 -4.571 3.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.986 -5.198 2.557 1.00 0.00 H new ATOM 223 N PHE A 13 -4.770 -1.361 2.176 1.00 0.00 N ATOM 224 CA PHE A 13 -5.238 -0.131 2.875 1.00 0.00 C ATOM 225 C PHE A 13 -6.150 0.669 1.949 1.00 0.00 C ATOM 226 O PHE A 13 -7.111 1.277 2.375 1.00 0.00 O ATOM 227 CB PHE A 13 -3.967 0.657 3.186 1.00 0.00 C ATOM 228 CG PHE A 13 -4.024 1.160 4.608 1.00 0.00 C ATOM 229 CD1 PHE A 13 -5.262 1.412 5.212 1.00 0.00 C ATOM 230 CD2 PHE A 13 -2.840 1.375 5.324 1.00 0.00 C ATOM 231 CE1 PHE A 13 -5.317 1.877 6.530 1.00 0.00 C ATOM 232 CE2 PHE A 13 -2.896 1.841 6.643 1.00 0.00 C ATOM 233 CZ PHE A 13 -4.134 2.092 7.246 1.00 0.00 C ATOM 0 H PHE A 13 -3.758 -1.486 2.148 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.806 -0.353 3.778 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.090 0.024 3.047 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.867 1.495 2.496 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.175 1.247 4.660 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.885 1.182 4.859 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.272 2.070 6.995 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.983 2.007 7.196 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.176 2.451 8.264 1.00 0.00 H new ATOM 243 N LEU A 14 -5.852 0.669 0.681 1.00 0.00 N ATOM 244 CA LEU A 14 -6.698 1.423 -0.287 1.00 0.00 C ATOM 245 C LEU A 14 -7.912 0.581 -0.691 1.00 0.00 C ATOM 246 O LEU A 14 -8.944 1.099 -1.069 1.00 0.00 O ATOM 247 CB LEU A 14 -5.795 1.665 -1.496 1.00 0.00 C ATOM 248 CG LEU A 14 -4.605 2.533 -1.084 1.00 0.00 C ATOM 249 CD1 LEU A 14 -3.345 2.043 -1.799 1.00 0.00 C ATOM 250 CD2 LEU A 14 -4.880 3.986 -1.474 1.00 0.00 C ATOM 0 H LEU A 14 -5.057 0.178 0.271 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.078 2.354 0.134 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.443 0.714 -1.895 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.358 2.156 -2.290 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.459 2.465 -0.006 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.497 2.661 -1.506 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.151 1.006 -1.524 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.489 2.112 -2.877 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.034 4.608 -1.182 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.024 4.052 -2.552 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.779 4.335 -0.966 1.00 0.00 H new ATOM 262 N HIS A 15 -7.793 -0.717 -0.615 1.00 0.00 N ATOM 263 CA HIS A 15 -8.935 -1.595 -0.995 1.00 0.00 C ATOM 264 C HIS A 15 -10.183 -1.219 -0.204 1.00 0.00 C ATOM 265 O HIS A 15 -11.154 -0.722 -0.740 1.00 0.00 O ATOM 266 CB HIS A 15 -8.478 -3.006 -0.633 1.00 0.00 C ATOM 267 CG HIS A 15 -9.441 -4.008 -1.205 1.00 0.00 C ATOM 268 ND1 HIS A 15 -10.196 -4.844 -0.401 1.00 0.00 N ATOM 269 CD2 HIS A 15 -9.783 -4.320 -2.499 1.00 0.00 C ATOM 270 CE1 HIS A 15 -10.949 -5.614 -1.208 1.00 0.00 C ATOM 271 NE2 HIS A 15 -10.735 -5.336 -2.497 1.00 0.00 N ATOM 0 H HIS A 15 -6.953 -1.207 -0.306 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.193 -1.503 -2.050 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.476 -3.186 -1.022 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.424 -3.115 0.450 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.376 -3.849 -3.382 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.641 -6.365 -0.857 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.175 -5.774 -3.306 1.00 0.00 H new ATOM 279 N SER A 16 -10.158 -1.467 1.063 1.00 0.00 N ATOM 280 CA SER A 16 -11.337 -1.142 1.918 1.00 0.00 C ATOM 281 C SER A 16 -11.608 0.362 1.905 1.00 0.00 C ATOM 282 O SER A 16 -12.664 0.820 2.295 1.00 0.00 O ATOM 283 CB SER A 16 -10.952 -1.609 3.320 1.00 0.00 C ATOM 284 OG SER A 16 -12.121 -2.024 4.013 1.00 0.00 O ATOM 0 H SER A 16 -9.369 -1.884 1.556 1.00 0.00 H new ATOM 0 HA SER A 16 -12.247 -1.626 1.564 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.240 -2.432 3.259 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.461 -0.802 3.863 1.00 0.00 H new ATOM 0 HG SER A 16 -11.878 -2.326 4.913 1.00 0.00 H new ATOM 290 N ALA A 17 -10.662 1.131 1.457 1.00 0.00 N ATOM 291 CA ALA A 17 -10.853 2.609 1.416 1.00 0.00 C ATOM 292 C ALA A 17 -11.709 3.005 0.208 1.00 0.00 C ATOM 293 O ALA A 17 -12.481 3.942 0.267 1.00 0.00 O ATOM 294 CB ALA A 17 -9.444 3.187 1.292 1.00 0.00 C ATOM 0 H ALA A 17 -9.759 0.802 1.115 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.370 2.982 2.300 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.499 4.275 1.256 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.849 2.882 2.153 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.978 2.817 0.379 1.00 0.00 H new ATOM 300 N LYS A 18 -11.583 2.303 -0.887 1.00 0.00 N ATOM 301 CA LYS A 18 -12.397 2.652 -2.085 1.00 0.00 C ATOM 302 C LYS A 18 -13.762 1.969 -2.018 1.00 0.00 C ATOM 303 O LYS A 18 -14.709 2.381 -2.657 1.00 0.00 O ATOM 304 CB LYS A 18 -11.598 2.142 -3.282 1.00 0.00 C ATOM 305 CG LYS A 18 -12.387 2.404 -4.564 1.00 0.00 C ATOM 306 CD LYS A 18 -11.490 3.112 -5.580 1.00 0.00 C ATOM 307 CE LYS A 18 -10.241 2.265 -5.829 1.00 0.00 C ATOM 308 NZ LYS A 18 -10.732 1.075 -6.578 1.00 0.00 N ATOM 0 H LYS A 18 -10.955 1.508 -1.002 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.583 3.724 -2.153 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.631 2.642 -3.328 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.401 1.075 -3.174 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.751 1.464 -4.978 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.262 3.017 -4.346 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.031 3.267 -6.514 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.207 4.097 -5.208 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.498 2.816 -6.405 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.767 1.974 -4.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.960 0.685 -7.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.060 0.353 -5.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.519 1.355 -7.197 1.00 0.00 H new ATOM 322 N LYS A 19 -13.865 0.934 -1.242 1.00 0.00 N ATOM 323 CA LYS A 19 -15.167 0.219 -1.118 1.00 0.00 C ATOM 324 C LYS A 19 -15.805 0.536 0.238 1.00 0.00 C ATOM 325 O LYS A 19 -16.841 0.007 0.589 1.00 0.00 O ATOM 326 CB LYS A 19 -14.823 -1.267 -1.221 1.00 0.00 C ATOM 327 CG LYS A 19 -15.152 -1.772 -2.630 1.00 0.00 C ATOM 328 CD LYS A 19 -16.620 -2.201 -2.694 1.00 0.00 C ATOM 329 CE LYS A 19 -16.701 -3.725 -2.805 1.00 0.00 C ATOM 330 NZ LYS A 19 -17.387 -3.980 -4.104 1.00 0.00 N ATOM 0 H LYS A 19 -13.103 0.547 -0.684 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.880 0.517 -1.886 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -13.766 -1.422 -1.005 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.386 -1.834 -0.479 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.960 -0.988 -3.362 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.506 -2.612 -2.886 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.148 -1.862 -1.803 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -17.109 -1.737 -3.550 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.709 -4.176 -2.787 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.260 -4.152 -1.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -17.480 -5.005 -4.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -18.332 -3.545 -4.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -16.828 -3.568 -4.878 1.00 0.00 H new ATOM 344 N PHE A 20 -15.191 1.399 1.003 1.00 0.00 N ATOM 345 CA PHE A 20 -15.758 1.755 2.333 1.00 0.00 C ATOM 346 C PHE A 20 -15.292 3.156 2.737 1.00 0.00 C ATOM 347 O PHE A 20 -16.029 3.907 3.346 1.00 0.00 O ATOM 348 CB PHE A 20 -15.204 0.703 3.295 1.00 0.00 C ATOM 349 CG PHE A 20 -16.347 0.029 4.015 1.00 0.00 C ATOM 350 CD1 PHE A 20 -17.224 0.787 4.804 1.00 0.00 C ATOM 351 CD2 PHE A 20 -16.531 -1.353 3.896 1.00 0.00 C ATOM 352 CE1 PHE A 20 -18.281 0.160 5.474 1.00 0.00 C ATOM 353 CE2 PHE A 20 -17.589 -1.979 4.566 1.00 0.00 C ATOM 354 CZ PHE A 20 -18.464 -1.222 5.355 1.00 0.00 C ATOM 0 H PHE A 20 -14.320 1.873 0.762 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.848 1.767 2.333 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -14.620 -0.036 2.746 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.532 1.171 4.015 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -17.084 1.854 4.895 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -15.857 -1.937 3.287 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -18.956 0.743 6.083 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -17.730 -3.046 4.474 1.00 0.00 H new ATOM 0 HZ PHE A 20 -19.280 -1.705 5.872 1.00 0.00 H new HETATM 364 N NH2 A 21 -14.088 3.541 2.416 1.00 0.00 N TER 367 NH2 A 21