USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 240 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+ -168:sc= -0.0144 (180deg=-0.17) USER MOD Single : A 4 LYS NZ :NH3+ -175:sc= -0.0295 (180deg=-0.0667) USER MOD Single : A 6 LYS NZ :NH3+ -162:sc=-0.00816 (180deg=-0.262) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= -0.778 X(o=-0.78,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 55.119 4.713 -7.410 1.00 0.00 N ATOM 2 CA GLY A 1 54.978 4.757 -5.966 1.00 0.00 C ATOM 3 C GLY A 1 56.315 4.927 -5.272 1.00 0.00 C ATOM 4 O GLY A 1 56.406 5.573 -4.228 1.00 0.00 O ATOM 0 H1 GLY A 1 54.182 4.801 -7.853 1.00 0.00 H new ATOM 0 H2 GLY A 1 55.725 5.498 -7.724 1.00 0.00 H new ATOM 0 H3 GLY A 1 55.551 3.809 -7.689 1.00 0.00 H new ATOM 0 HA2 GLY A 1 54.319 5.580 -5.691 1.00 0.00 H new ATOM 0 HA3 GLY A 1 54.503 3.839 -5.620 1.00 0.00 H new ATOM 10 N ARG A 2 57.357 4.346 -5.856 1.00 0.00 N ATOM 11 CA ARG A 2 58.694 4.441 -5.280 1.00 0.00 C ATOM 12 C ARG A 2 59.178 5.888 -5.288 1.00 0.00 C ATOM 13 O ARG A 2 60.261 6.193 -4.790 1.00 0.00 O ATOM 14 CB ARG A 2 59.669 3.568 -6.074 1.00 0.00 C ATOM 15 CG ARG A 2 59.271 2.098 -5.930 1.00 0.00 C ATOM 16 CD ARG A 2 60.126 1.241 -6.865 1.00 0.00 C ATOM 17 NE ARG A 2 61.540 1.252 -6.395 1.00 0.00 N ATOM 18 CZ ARG A 2 62.438 0.525 -7.003 1.00 0.00 C ATOM 19 NH1 ARG A 2 62.091 -0.234 -8.007 1.00 0.00 N ATOM 20 NH2 ARG A 2 63.681 0.555 -6.607 1.00 0.00 N ATOM 0 H ARG A 2 57.304 3.808 -6.721 1.00 0.00 H new ATOM 0 HA ARG A 2 58.652 4.090 -4.249 1.00 0.00 H new ATOM 0 HB2 ARG A 2 59.660 3.857 -7.125 1.00 0.00 H new ATOM 0 HB3 ARG A 2 60.686 3.718 -5.711 1.00 0.00 H new ATOM 0 HG2 ARG A 2 59.406 1.774 -4.898 1.00 0.00 H new ATOM 0 HG3 ARG A 2 58.215 1.972 -6.168 1.00 0.00 H new ATOM 0 HD2 ARG A 2 59.747 0.219 -6.887 1.00 0.00 H new ATOM 0 HD3 ARG A 2 60.067 1.625 -7.883 1.00 0.00 H new ATOM 0 HE ARG A 2 61.807 1.828 -5.597 1.00 0.00 H new ATOM 0 HH11 ARG A 2 61.119 -0.259 -8.316 1.00 0.00 H new ATOM 0 HH12 ARG A 2 62.792 -0.802 -8.483 1.00 0.00 H new ATOM 0 HH21 ARG A 2 63.952 1.147 -5.822 1.00 0.00 H new ATOM 0 HH22 ARG A 2 64.382 -0.013 -7.083 1.00 0.00 H new ATOM 34 N ARG A 3 58.367 6.774 -5.857 1.00 0.00 N ATOM 35 CA ARG A 3 58.722 8.187 -5.924 1.00 0.00 C ATOM 36 C ARG A 3 58.937 8.752 -4.524 1.00 0.00 C ATOM 37 O ARG A 3 59.826 9.576 -4.307 1.00 0.00 O ATOM 38 CB ARG A 3 57.614 8.973 -6.630 1.00 0.00 C ATOM 39 CG ARG A 3 57.542 8.547 -8.097 1.00 0.00 C ATOM 40 CD ARG A 3 56.521 9.419 -8.832 1.00 0.00 C ATOM 41 NE ARG A 3 56.929 10.849 -8.735 1.00 0.00 N ATOM 42 CZ ARG A 3 58.044 11.247 -9.283 1.00 0.00 C ATOM 43 NH1 ARG A 3 58.788 12.132 -8.678 1.00 0.00 N ATOM 44 NH2 ARG A 3 58.416 10.762 -10.436 1.00 0.00 N ATOM 0 H ARG A 3 57.466 6.541 -6.275 1.00 0.00 H new ATOM 0 HA ARG A 3 59.650 8.282 -6.489 1.00 0.00 H new ATOM 0 HB2 ARG A 3 56.657 8.793 -6.140 1.00 0.00 H new ATOM 0 HB3 ARG A 3 57.811 10.043 -6.560 1.00 0.00 H new ATOM 0 HG2 ARG A 3 58.522 8.644 -8.564 1.00 0.00 H new ATOM 0 HG3 ARG A 3 57.258 7.497 -8.168 1.00 0.00 H new ATOM 0 HD2 ARG A 3 56.456 9.118 -9.878 1.00 0.00 H new ATOM 0 HD3 ARG A 3 55.530 9.282 -8.398 1.00 0.00 H new ATOM 0 HE ARG A 3 56.337 11.516 -8.240 1.00 0.00 H new ATOM 0 HH11 ARG A 3 58.498 12.512 -7.777 1.00 0.00 H new ATOM 0 HH12 ARG A 3 59.660 12.444 -9.106 1.00 0.00 H new ATOM 0 HH21 ARG A 3 57.835 10.071 -10.910 1.00 0.00 H new ATOM 0 HH22 ARG A 3 59.288 11.074 -10.863 1.00 0.00 H new ATOM 58 N LYS A 4 58.113 8.303 -3.575 1.00 0.00 N ATOM 59 CA LYS A 4 58.205 8.760 -2.184 1.00 0.00 C ATOM 60 C LYS A 4 58.254 7.564 -1.237 1.00 0.00 C ATOM 61 O LYS A 4 57.529 6.586 -1.419 1.00 0.00 O ATOM 62 CB LYS A 4 56.991 9.629 -1.843 1.00 0.00 C ATOM 63 CG LYS A 4 57.087 10.961 -2.601 1.00 0.00 C ATOM 64 CD LYS A 4 55.784 11.778 -2.432 1.00 0.00 C ATOM 65 CE LYS A 4 54.755 11.380 -3.502 1.00 0.00 C ATOM 66 NZ LYS A 4 53.478 12.105 -3.253 1.00 0.00 N ATOM 0 H LYS A 4 57.373 7.622 -3.743 1.00 0.00 H new ATOM 0 HA LYS A 4 59.117 9.345 -2.068 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.071 9.110 -2.113 1.00 0.00 H new ATOM 0 HB3 LYS A 4 56.951 9.811 -0.769 1.00 0.00 H new ATOM 0 HG2 LYS A 4 57.935 11.537 -2.230 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.269 10.772 -3.659 1.00 0.00 H new ATOM 0 HD2 LYS A 4 55.368 11.609 -1.439 1.00 0.00 H new ATOM 0 HD3 LYS A 4 56.003 12.843 -2.509 1.00 0.00 H new ATOM 0 HE2 LYS A 4 55.135 11.620 -4.495 1.00 0.00 H new ATOM 0 HE3 LYS A 4 54.586 10.303 -3.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 52.755 11.775 -3.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 53.158 11.921 -2.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 53.628 13.126 -3.381 1.00 0.00 H new ATOM 80 N ARG A 5 59.116 7.649 -0.228 1.00 0.00 N ATOM 81 CA ARG A 5 59.255 6.567 0.743 1.00 0.00 C ATOM 82 C ARG A 5 57.889 6.134 1.265 1.00 0.00 C ATOM 83 O ARG A 5 57.395 5.061 0.922 1.00 0.00 O ATOM 84 CB ARG A 5 60.129 7.024 1.912 1.00 0.00 C ATOM 85 CG ARG A 5 61.560 7.252 1.423 1.00 0.00 C ATOM 86 CD ARG A 5 62.425 7.739 2.587 1.00 0.00 C ATOM 87 NE ARG A 5 62.437 6.708 3.663 1.00 0.00 N ATOM 88 CZ ARG A 5 62.867 7.014 4.856 1.00 0.00 C ATOM 89 NH1 ARG A 5 63.896 7.803 4.996 1.00 0.00 N ATOM 90 NH2 ARG A 5 62.266 6.532 5.908 1.00 0.00 N ATOM 0 H ARG A 5 59.725 8.450 -0.061 1.00 0.00 H new ATOM 0 HA ARG A 5 59.726 5.718 0.247 1.00 0.00 H new ATOM 0 HB2 ARG A 5 59.729 7.943 2.341 1.00 0.00 H new ATOM 0 HB3 ARG A 5 60.119 6.273 2.702 1.00 0.00 H new ATOM 0 HG2 ARG A 5 61.968 6.327 1.015 1.00 0.00 H new ATOM 0 HG3 ARG A 5 61.568 7.987 0.618 1.00 0.00 H new ATOM 0 HD2 ARG A 5 63.441 7.933 2.243 1.00 0.00 H new ATOM 0 HD3 ARG A 5 62.035 8.680 2.975 1.00 0.00 H new ATOM 0 HE ARG A 5 62.109 5.762 3.467 1.00 0.00 H new ATOM 0 HH11 ARG A 5 64.365 8.181 4.173 1.00 0.00 H new ATOM 0 HH12 ARG A 5 64.232 8.042 5.929 1.00 0.00 H new ATOM 0 HH21 ARG A 5 61.460 5.916 5.798 1.00 0.00 H new ATOM 0 HH22 ARG A 5 62.602 6.771 6.841 1.00 0.00 H new ATOM 104 N LYS A 6 57.284 6.980 2.099 1.00 0.00 N ATOM 105 CA LYS A 6 55.968 6.686 2.674 1.00 0.00 C ATOM 106 C LYS A 6 55.165 7.971 2.844 1.00 0.00 C ATOM 107 O LYS A 6 55.043 8.498 3.950 1.00 0.00 O ATOM 108 CB LYS A 6 56.133 6.003 4.034 1.00 0.00 C ATOM 109 CG LYS A 6 57.110 4.832 3.903 1.00 0.00 C ATOM 110 CD LYS A 6 57.101 4.008 5.194 1.00 0.00 C ATOM 111 CE LYS A 6 57.967 2.760 5.011 1.00 0.00 C ATOM 112 NZ LYS A 6 57.270 1.800 4.109 1.00 0.00 N ATOM 0 H LYS A 6 57.682 7.872 2.392 1.00 0.00 H new ATOM 0 HA LYS A 6 55.434 6.020 1.996 1.00 0.00 H new ATOM 0 HB2 LYS A 6 56.502 6.718 4.769 1.00 0.00 H new ATOM 0 HB3 LYS A 6 55.168 5.646 4.393 1.00 0.00 H new ATOM 0 HG2 LYS A 6 56.830 4.204 3.057 1.00 0.00 H new ATOM 0 HG3 LYS A 6 58.115 5.204 3.704 1.00 0.00 H new ATOM 0 HD2 LYS A 6 57.479 4.607 6.023 1.00 0.00 H new ATOM 0 HD3 LYS A 6 56.080 3.721 5.447 1.00 0.00 H new ATOM 0 HE2 LYS A 6 58.934 3.034 4.590 1.00 0.00 H new ATOM 0 HE3 LYS A 6 58.160 2.293 5.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 57.687 0.854 4.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 56.260 1.764 4.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 57.375 2.112 3.122 1.00 0.00 H new ATOM 126 N TRP A 7 54.619 8.469 1.739 1.00 0.00 N ATOM 127 CA TRP A 7 53.827 9.695 1.767 1.00 0.00 C ATOM 128 C TRP A 7 52.963 9.795 0.515 1.00 0.00 C ATOM 129 O TRP A 7 52.108 10.675 0.407 1.00 0.00 O ATOM 130 CB TRP A 7 54.749 10.913 1.855 1.00 0.00 C ATOM 131 CG TRP A 7 53.924 12.151 2.004 1.00 0.00 C ATOM 132 CD1 TRP A 7 53.475 12.915 0.979 1.00 0.00 C ATOM 133 CD2 TRP A 7 53.444 12.782 3.226 1.00 0.00 C ATOM 134 NE1 TRP A 7 52.749 13.976 1.492 1.00 0.00 N ATOM 135 CE2 TRP A 7 52.698 13.942 2.870 1.00 0.00 C ATOM 136 CE3 TRP A 7 53.579 12.467 4.602 1.00 0.00 C ATOM 137 CZ2 TRP A 7 52.106 14.763 3.847 1.00 0.00 C ATOM 138 CZ3 TRP A 7 52.985 13.289 5.588 1.00 0.00 C ATOM 139 CH2 TRP A 7 52.249 14.436 5.210 1.00 0.00 C ATOM 0 H TRP A 7 54.710 8.045 0.816 1.00 0.00 H new ATOM 0 HA TRP A 7 53.180 9.671 2.644 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.426 10.810 2.703 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.367 10.980 0.960 1.00 0.00 H new ATOM 0 HD1 TRP A 7 53.655 12.727 -0.069 1.00 0.00 H new ATOM 0 HE1 TRP A 7 52.306 14.695 0.921 1.00 0.00 H new ATOM 0 HE3 TRP A 7 54.139 11.593 4.899 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 51.545 15.638 3.554 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 53.094 13.040 6.633 1.00 0.00 H new ATOM 0 HH2 TRP A 7 51.797 15.061 5.966 1.00 0.00 H new ATOM 150 N LEU A 8 53.192 8.887 -0.428 1.00 0.00 N ATOM 151 CA LEU A 8 52.429 8.879 -1.669 1.00 0.00 C ATOM 152 C LEU A 8 50.933 8.766 -1.387 1.00 0.00 C ATOM 153 O LEU A 8 50.476 9.065 -0.282 1.00 0.00 O ATOM 154 CB LEU A 8 52.899 7.728 -2.581 1.00 0.00 C ATOM 155 CG LEU A 8 52.580 6.345 -1.976 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.941 5.266 -3.002 1.00 0.00 C ATOM 157 CD2 LEU A 8 53.390 6.112 -0.684 1.00 0.00 C ATOM 0 H LEU A 8 53.895 8.152 -0.357 1.00 0.00 H new ATOM 0 HA LEU A 8 52.604 9.823 -2.185 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.418 7.817 -3.555 1.00 0.00 H new ATOM 0 HB3 LEU A 8 53.973 7.812 -2.747 1.00 0.00 H new ATOM 0 HG LEU A 8 51.519 6.300 -1.730 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.721 4.282 -2.588 1.00 0.00 H new ATOM 0 HD12 LEU A 8 52.357 5.417 -3.910 1.00 0.00 H new ATOM 0 HD13 LEU A 8 54.003 5.330 -3.239 1.00 0.00 H new ATOM 0 HD21 LEU A 8 53.149 5.131 -0.275 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.455 6.159 -0.909 1.00 0.00 H new ATOM 0 HD23 LEU A 8 53.139 6.881 0.047 1.00 0.00 H new ATOM 169 N ARG A 9 50.172 8.334 -2.391 1.00 0.00 N ATOM 170 CA ARG A 9 48.727 8.186 -2.247 1.00 0.00 C ATOM 171 C ARG A 9 48.400 6.857 -1.572 1.00 0.00 C ATOM 172 O ARG A 9 47.345 6.267 -1.806 1.00 0.00 O ATOM 173 CB ARG A 9 48.035 8.287 -3.625 1.00 0.00 C ATOM 174 CG ARG A 9 48.876 7.600 -4.711 1.00 0.00 C ATOM 175 CD ARG A 9 49.191 6.155 -4.310 1.00 0.00 C ATOM 176 NE ARG A 9 49.667 5.403 -5.505 1.00 0.00 N ATOM 177 CZ ARG A 9 50.080 4.173 -5.378 1.00 0.00 C ATOM 178 NH1 ARG A 9 50.720 3.595 -6.358 1.00 0.00 N ATOM 179 NH2 ARG A 9 49.854 3.519 -4.272 1.00 0.00 N ATOM 0 H ARG A 9 50.532 8.081 -3.311 1.00 0.00 H new ATOM 0 HA ARG A 9 48.351 8.993 -1.619 1.00 0.00 H new ATOM 0 HB2 ARG A 9 47.049 7.825 -3.576 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.884 9.335 -3.885 1.00 0.00 H new ATOM 0 HG2 ARG A 9 48.337 7.612 -5.659 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.803 8.152 -4.865 1.00 0.00 H new ATOM 0 HD2 ARG A 9 49.952 6.140 -3.530 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.302 5.678 -3.897 1.00 0.00 H new ATOM 0 HE ARG A 9 49.670 5.850 -6.422 1.00 0.00 H new ATOM 0 HH11 ARG A 9 50.897 4.106 -7.223 1.00 0.00 H new ATOM 0 HH12 ARG A 9 51.043 2.633 -6.259 1.00 0.00 H new ATOM 0 HH21 ARG A 9 49.354 3.970 -3.506 1.00 0.00 H new ATOM 0 HH22 ARG A 9 50.177 2.557 -4.173 1.00 0.00 H new ATOM 193 N ARG A 10 49.320 6.405 -0.720 1.00 0.00 N ATOM 194 CA ARG A 10 49.155 5.152 0.023 1.00 0.00 C ATOM 195 C ARG A 10 47.706 4.983 0.469 1.00 0.00 C ATOM 196 O ARG A 10 47.149 3.886 0.457 1.00 0.00 O ATOM 197 CB ARG A 10 50.075 5.188 1.256 1.00 0.00 C ATOM 198 CG ARG A 10 50.102 6.624 1.837 1.00 0.00 C ATOM 199 CD ARG A 10 50.505 6.585 3.315 1.00 0.00 C ATOM 200 NE ARG A 10 50.605 7.975 3.841 1.00 0.00 N ATOM 201 CZ ARG A 10 49.546 8.738 3.873 1.00 0.00 C ATOM 202 NH1 ARG A 10 48.871 8.872 4.982 1.00 0.00 N ATOM 203 NH2 ARG A 10 49.162 9.366 2.796 1.00 0.00 N ATOM 0 H ARG A 10 50.195 6.892 -0.525 1.00 0.00 H new ATOM 0 HA ARG A 10 49.417 4.312 -0.620 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.719 4.486 2.010 1.00 0.00 H new ATOM 0 HB3 ARG A 10 51.083 4.876 0.981 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.806 7.239 1.276 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.121 7.086 1.731 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.770 6.020 3.888 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.460 6.072 3.429 1.00 0.00 H new ATOM 0 HE ARG A 10 51.500 8.331 4.176 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.171 8.381 5.824 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.044 9.468 5.007 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.689 9.261 1.929 1.00 0.00 H new ATOM 0 HH22 ARG A 10 48.335 9.962 2.821 1.00 0.00 H new ATOM 217 N ILE A 11 47.115 6.104 0.839 1.00 0.00 N ATOM 218 CA ILE A 11 45.734 6.168 1.276 1.00 0.00 C ATOM 219 C ILE A 11 45.132 7.393 0.623 1.00 0.00 C ATOM 220 O ILE A 11 43.915 7.543 0.530 1.00 0.00 O ATOM 221 CB ILE A 11 45.637 6.285 2.817 1.00 0.00 C ATOM 222 CG1 ILE A 11 44.170 6.132 3.254 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.179 7.646 3.280 1.00 0.00 C ATOM 224 CD1 ILE A 11 44.044 6.352 4.765 1.00 0.00 C ATOM 0 H ILE A 11 47.588 7.008 0.844 1.00 0.00 H new ATOM 0 HA ILE A 11 45.203 5.259 0.993 1.00 0.00 H new ATOM 0 HB ILE A 11 46.235 5.495 3.272 1.00 0.00 H new ATOM 0 HG12 ILE A 11 43.547 6.850 2.721 1.00 0.00 H new ATOM 0 HG13 ILE A 11 43.806 5.138 2.992 1.00 0.00 H new ATOM 0 HG21 ILE A 11 46.106 7.717 4.365 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.222 7.743 2.980 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.594 8.445 2.824 1.00 0.00 H new ATOM 0 HD11 ILE A 11 43.001 6.241 5.063 1.00 0.00 H new ATOM 0 HD12 ILE A 11 44.652 5.617 5.292 1.00 0.00 H new ATOM 0 HD13 ILE A 11 44.389 7.355 5.017 1.00 0.00 H new ATOM 236 N GLY A 12 46.019 8.267 0.143 1.00 0.00 N ATOM 237 CA GLY A 12 45.568 9.468 -0.522 1.00 0.00 C ATOM 238 C GLY A 12 44.705 9.129 -1.717 1.00 0.00 C ATOM 239 O GLY A 12 43.825 9.903 -2.096 1.00 0.00 O ATOM 0 H GLY A 12 47.032 8.161 0.205 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.003 10.086 0.176 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.428 10.056 -0.844 1.00 0.00 H new ATOM 243 N LYS A 13 44.942 7.957 -2.309 1.00 0.00 N ATOM 244 CA LYS A 13 44.147 7.537 -3.458 1.00 0.00 C ATOM 245 C LYS A 13 42.668 7.583 -3.097 1.00 0.00 C ATOM 246 O LYS A 13 41.804 7.692 -3.965 1.00 0.00 O ATOM 247 CB LYS A 13 44.521 6.118 -3.893 1.00 0.00 C ATOM 248 CG LYS A 13 43.659 5.714 -5.096 1.00 0.00 C ATOM 249 CD LYS A 13 44.241 4.458 -5.756 1.00 0.00 C ATOM 250 CE LYS A 13 44.194 3.279 -4.778 1.00 0.00 C ATOM 251 NZ LYS A 13 44.363 2.005 -5.533 1.00 0.00 N ATOM 0 H LYS A 13 45.662 7.296 -2.018 1.00 0.00 H new ATOM 0 HA LYS A 13 44.350 8.217 -4.285 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.578 6.072 -4.156 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.367 5.420 -3.070 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.635 5.525 -4.774 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.621 6.530 -5.818 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.676 4.216 -6.657 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.270 4.644 -6.065 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.982 3.380 -4.031 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.245 3.274 -4.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.332 1.203 -4.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.597 1.910 -6.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 45.279 2.012 -6.025 1.00 0.00 H new ATOM 265 N GLY A 14 42.390 7.507 -1.797 1.00 0.00 N ATOM 266 CA GLY A 14 41.026 7.554 -1.298 1.00 0.00 C ATOM 267 C GLY A 14 40.617 8.974 -0.974 1.00 0.00 C ATOM 268 O GLY A 14 39.538 9.427 -1.356 1.00 0.00 O ATOM 0 H GLY A 14 43.099 7.412 -1.070 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.348 7.137 -2.043 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.940 6.934 -0.406 1.00 0.00 H new ATOM 272 N VAL A 15 41.495 9.686 -0.263 1.00 0.00 N ATOM 273 CA VAL A 15 41.231 11.075 0.115 1.00 0.00 C ATOM 274 C VAL A 15 41.808 12.032 -0.924 1.00 0.00 C ATOM 275 O VAL A 15 41.068 12.649 -1.685 1.00 0.00 O ATOM 276 CB VAL A 15 41.873 11.403 1.474 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.512 12.833 1.881 1.00 0.00 C ATOM 278 CG2 VAL A 15 41.357 10.424 2.532 1.00 0.00 C ATOM 0 H VAL A 15 42.392 9.324 0.061 1.00 0.00 H new ATOM 0 HA VAL A 15 40.149 11.195 0.177 1.00 0.00 H new ATOM 0 HB VAL A 15 42.956 11.313 1.393 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.968 13.063 2.844 1.00 0.00 H new ATOM 0 HG12 VAL A 15 41.882 13.530 1.129 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.429 12.926 1.961 1.00 0.00 H new ATOM 0 HG21 VAL A 15 41.812 10.656 3.495 1.00 0.00 H new ATOM 0 HG22 VAL A 15 40.273 10.512 2.612 1.00 0.00 H new ATOM 0 HG23 VAL A 15 41.618 9.406 2.244 1.00 0.00 H new ATOM 288 N LYS A 16 43.136 12.153 -0.934 1.00 0.00 N ATOM 289 CA LYS A 16 43.839 13.046 -1.863 1.00 0.00 C ATOM 290 C LYS A 16 43.163 13.106 -3.237 1.00 0.00 C ATOM 291 O LYS A 16 43.150 14.158 -3.877 1.00 0.00 O ATOM 292 CB LYS A 16 45.289 12.577 -2.029 1.00 0.00 C ATOM 293 CG LYS A 16 46.122 13.680 -2.697 1.00 0.00 C ATOM 294 CD LYS A 16 47.481 13.117 -3.136 1.00 0.00 C ATOM 295 CE LYS A 16 48.317 12.727 -1.910 1.00 0.00 C ATOM 296 NZ LYS A 16 49.741 12.566 -2.318 1.00 0.00 N ATOM 0 H LYS A 16 43.753 11.640 -0.304 1.00 0.00 H new ATOM 0 HA LYS A 16 43.809 14.049 -1.437 1.00 0.00 H new ATOM 0 HB2 LYS A 16 45.713 12.328 -1.056 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.320 11.670 -2.633 1.00 0.00 H new ATOM 0 HG2 LYS A 16 45.588 14.079 -3.560 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.269 14.507 -2.003 1.00 0.00 H new ATOM 0 HD2 LYS A 16 47.332 12.247 -3.775 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.016 13.860 -3.728 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.232 13.492 -1.139 1.00 0.00 H new ATOM 0 HE3 LYS A 16 47.942 11.798 -1.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.312 12.302 -1.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.813 11.821 -3.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.094 13.463 -2.709 1.00 0.00 H new ATOM 310 N ILE A 17 42.613 11.983 -3.692 1.00 0.00 N ATOM 311 CA ILE A 17 41.952 11.940 -4.999 1.00 0.00 C ATOM 312 C ILE A 17 41.027 13.144 -5.199 1.00 0.00 C ATOM 313 O ILE A 17 40.600 13.430 -6.317 1.00 0.00 O ATOM 314 CB ILE A 17 41.125 10.649 -5.148 1.00 0.00 C ATOM 315 CG1 ILE A 17 40.452 10.620 -6.537 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.063 10.596 -4.043 1.00 0.00 C ATOM 317 CD1 ILE A 17 39.966 9.201 -6.865 1.00 0.00 C ATOM 0 H ILE A 17 42.610 11.099 -3.184 1.00 0.00 H new ATOM 0 HA ILE A 17 42.737 11.966 -5.755 1.00 0.00 H new ATOM 0 HB ILE A 17 41.779 9.782 -5.057 1.00 0.00 H new ATOM 0 HG12 ILE A 17 39.611 11.313 -6.555 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.158 10.955 -7.297 1.00 0.00 H new ATOM 0 HG21 ILE A 17 39.476 9.683 -4.146 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.551 10.606 -3.068 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.406 11.461 -4.128 1.00 0.00 H new ATOM 0 HD11 ILE A 17 39.494 9.196 -7.847 1.00 0.00 H new ATOM 0 HD12 ILE A 17 40.815 8.517 -6.867 1.00 0.00 H new ATOM 0 HD13 ILE A 17 39.244 8.881 -6.114 1.00 0.00 H new ATOM 329 N ILE A 18 40.729 13.853 -4.112 1.00 0.00 N ATOM 330 CA ILE A 18 39.859 15.027 -4.180 1.00 0.00 C ATOM 331 C ILE A 18 40.145 15.974 -3.017 1.00 0.00 C ATOM 332 O ILE A 18 39.927 17.181 -3.121 1.00 0.00 O ATOM 333 CB ILE A 18 38.375 14.610 -4.131 1.00 0.00 C ATOM 334 CG1 ILE A 18 37.490 15.852 -4.315 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.071 13.947 -2.782 1.00 0.00 C ATOM 336 CD1 ILE A 18 36.019 15.439 -4.442 1.00 0.00 C ATOM 0 H ILE A 18 41.075 13.637 -3.177 1.00 0.00 H new ATOM 0 HA ILE A 18 40.061 15.535 -5.123 1.00 0.00 H new ATOM 0 HB ILE A 18 38.169 13.899 -4.931 1.00 0.00 H new ATOM 0 HG12 ILE A 18 37.614 16.525 -3.467 1.00 0.00 H new ATOM 0 HG13 ILE A 18 37.800 16.400 -5.205 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.022 13.653 -2.749 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.699 13.064 -2.661 1.00 0.00 H new ATOM 0 HG23 ILE A 18 38.276 14.652 -1.976 1.00 0.00 H new ATOM 0 HD11 ILE A 18 35.401 16.328 -4.572 1.00 0.00 H new ATOM 0 HD12 ILE A 18 35.898 14.784 -5.305 1.00 0.00 H new ATOM 0 HD13 ILE A 18 35.710 14.911 -3.540 1.00 0.00 H new ATOM 348 N GLY A 19 40.638 15.422 -1.911 1.00 0.00 N ATOM 349 CA GLY A 19 40.952 16.226 -0.745 1.00 0.00 C ATOM 350 C GLY A 19 42.214 17.043 -0.948 1.00 0.00 C ATOM 351 O GLY A 19 42.676 17.729 -0.037 1.00 0.00 O ATOM 0 H GLY A 19 40.826 14.425 -1.803 1.00 0.00 H new ATOM 0 HA2 GLY A 19 40.118 16.893 -0.528 1.00 0.00 H new ATOM 0 HA3 GLY A 19 41.075 15.577 0.122 1.00 0.00 H new ATOM 355 N GLY A 20 42.770 16.965 -2.154 1.00 0.00 N ATOM 356 CA GLY A 20 43.981 17.699 -2.480 1.00 0.00 C ATOM 357 C GLY A 20 44.173 17.820 -3.978 1.00 0.00 C ATOM 358 O GLY A 20 44.636 18.848 -4.474 1.00 0.00 O ATOM 0 H GLY A 20 42.399 16.401 -2.918 1.00 0.00 H new ATOM 0 HA2 GLY A 20 43.935 18.694 -2.037 1.00 0.00 H new ATOM 0 HA3 GLY A 20 44.842 17.195 -2.042 1.00 0.00 H new ATOM 362 N ALA A 21 43.807 16.767 -4.701 1.00 0.00 N ATOM 363 CA ALA A 21 43.936 16.769 -6.154 1.00 0.00 C ATOM 364 C ALA A 21 42.880 17.679 -6.772 1.00 0.00 C ATOM 365 O ALA A 21 42.710 17.715 -7.991 1.00 0.00 O ATOM 366 CB ALA A 21 43.781 15.354 -6.689 1.00 0.00 C ATOM 0 H ALA A 21 43.422 15.908 -4.309 1.00 0.00 H new ATOM 0 HA ALA A 21 44.924 17.144 -6.421 1.00 0.00 H new ATOM 0 HB1 ALA A 21 43.878 15.363 -7.775 1.00 0.00 H new ATOM 0 HB2 ALA A 21 44.554 14.716 -6.260 1.00 0.00 H new ATOM 0 HB3 ALA A 21 42.799 14.967 -6.416 1.00 0.00 H new ATOM 372 N ALA A 22 42.173 18.412 -5.917 1.00 0.00 N ATOM 373 CA ALA A 22 41.128 19.326 -6.373 1.00 0.00 C ATOM 374 C ALA A 22 40.848 20.378 -5.306 1.00 0.00 C ATOM 375 O ALA A 22 40.644 21.551 -5.616 1.00 0.00 O ATOM 376 CB ALA A 22 39.859 18.547 -6.681 1.00 0.00 C ATOM 0 H ALA A 22 42.304 18.392 -4.906 1.00 0.00 H new ATOM 0 HA ALA A 22 41.467 19.827 -7.279 1.00 0.00 H new ATOM 0 HB1 ALA A 22 39.084 19.234 -7.020 1.00 0.00 H new ATOM 0 HB2 ALA A 22 40.062 17.815 -7.462 1.00 0.00 H new ATOM 0 HB3 ALA A 22 39.520 18.033 -5.781 1.00 0.00 H new ATOM 382 N LEU A 23 40.843 19.949 -4.045 1.00 0.00 N ATOM 383 CA LEU A 23 40.591 20.863 -2.932 1.00 0.00 C ATOM 384 C LEU A 23 41.854 21.665 -2.615 1.00 0.00 C ATOM 385 O LEU A 23 42.068 22.086 -1.479 1.00 0.00 O ATOM 386 CB LEU A 23 40.148 20.059 -1.692 1.00 0.00 C ATOM 387 CG LEU A 23 39.399 20.973 -0.683 1.00 0.00 C ATOM 388 CD1 LEU A 23 37.908 21.060 -1.041 1.00 0.00 C ATOM 389 CD2 LEU A 23 39.529 20.399 0.735 1.00 0.00 C ATOM 0 H LEU A 23 41.009 18.981 -3.769 1.00 0.00 H new ATOM 0 HA LEU A 23 39.798 21.557 -3.211 1.00 0.00 H new ATOM 0 HB2 LEU A 23 39.499 19.238 -1.998 1.00 0.00 H new ATOM 0 HB3 LEU A 23 41.019 19.615 -1.210 1.00 0.00 H new ATOM 0 HG LEU A 23 39.843 21.968 -0.728 1.00 0.00 H new ATOM 0 HD11 LEU A 23 37.399 21.704 -0.324 1.00 0.00 H new ATOM 0 HD12 LEU A 23 37.798 21.474 -2.043 1.00 0.00 H new ATOM 0 HD13 LEU A 23 37.468 20.063 -1.010 1.00 0.00 H new ATOM 0 HD21 LEU A 23 39.002 21.044 1.438 1.00 0.00 H new ATOM 0 HD22 LEU A 23 39.095 19.399 0.764 1.00 0.00 H new ATOM 0 HD23 LEU A 23 40.582 20.346 1.011 1.00 0.00 H new ATOM 401 N ASP A 24 42.689 21.868 -3.630 1.00 0.00 N ATOM 402 CA ASP A 24 43.927 22.617 -3.454 1.00 0.00 C ATOM 403 C ASP A 24 44.509 23.005 -4.809 1.00 0.00 C ATOM 404 O ASP A 24 45.223 24.001 -4.927 1.00 0.00 O ATOM 405 CB ASP A 24 44.943 21.772 -2.681 1.00 0.00 C ATOM 406 CG ASP A 24 46.238 22.569 -2.502 1.00 0.00 C ATOM 407 OD1 ASP A 24 46.305 23.349 -1.566 1.00 0.00 O ATOM 408 OD2 ASP A 24 47.139 22.385 -3.303 1.00 0.00 O ATOM 0 H ASP A 24 42.531 21.526 -4.578 1.00 0.00 H new ATOM 0 HA ASP A 24 43.708 23.524 -2.890 1.00 0.00 H new ATOM 0 HB2 ASP A 24 44.537 21.495 -1.708 1.00 0.00 H new ATOM 0 HB3 ASP A 24 45.145 20.845 -3.218 1.00 0.00 H new ATOM 413 N HIS A 25 44.195 22.213 -5.829 1.00 0.00 N ATOM 414 CA HIS A 25 44.688 22.482 -7.175 1.00 0.00 C ATOM 415 C HIS A 25 46.213 22.498 -7.197 1.00 0.00 C ATOM 416 O HIS A 25 46.841 23.446 -6.727 1.00 0.00 O ATOM 417 CB HIS A 25 44.150 23.829 -7.667 1.00 0.00 C ATOM 418 CG HIS A 25 42.679 23.920 -7.362 1.00 0.00 C ATOM 419 ND1 HIS A 25 41.711 23.523 -8.269 1.00 0.00 N ATOM 420 CD2 HIS A 25 41.998 24.359 -6.253 1.00 0.00 C ATOM 421 CE1 HIS A 25 40.510 23.729 -7.696 1.00 0.00 C ATOM 422 NE2 HIS A 25 40.629 24.237 -6.467 1.00 0.00 N ATOM 0 H HIS A 25 43.605 21.385 -5.750 1.00 0.00 H new ATOM 0 HA HIS A 25 44.339 21.688 -7.836 1.00 0.00 H new ATOM 0 HB2 HIS A 25 44.685 24.646 -7.182 1.00 0.00 H new ATOM 0 HB3 HIS A 25 44.317 23.931 -8.739 1.00 0.00 H new ATOM 0 HD2 HIS A 25 42.456 24.741 -5.352 1.00 0.00 H new ATOM 0 HE1 HIS A 25 39.566 23.510 -8.172 1.00 0.00 H new ATOM 0 HE2 HIS A 25 39.877 24.483 -5.823 1.00 0.00 H new ATOM 430 N LEU A 26 46.802 21.441 -7.748 1.00 0.00 N ATOM 431 CA LEU A 26 48.255 21.342 -7.829 1.00 0.00 C ATOM 432 C LEU A 26 48.654 20.189 -8.751 1.00 0.00 C ATOM 433 O LEU A 26 48.435 19.021 -8.431 1.00 0.00 O ATOM 434 CB LEU A 26 48.839 21.129 -6.416 1.00 0.00 C ATOM 435 CG LEU A 26 50.282 21.654 -6.336 1.00 0.00 C ATOM 436 CD1 LEU A 26 50.852 21.350 -4.948 1.00 0.00 C ATOM 437 CD2 LEU A 26 51.149 20.979 -7.410 1.00 0.00 C ATOM 0 H LEU A 26 46.299 20.646 -8.143 1.00 0.00 H new ATOM 0 HA LEU A 26 48.656 22.268 -8.242 1.00 0.00 H new ATOM 0 HB2 LEU A 26 48.219 21.642 -5.681 1.00 0.00 H new ATOM 0 HB3 LEU A 26 48.819 20.068 -6.165 1.00 0.00 H new ATOM 0 HG LEU A 26 50.284 22.730 -6.507 1.00 0.00 H new ATOM 0 HD11 LEU A 26 51.875 21.720 -4.886 1.00 0.00 H new ATOM 0 HD12 LEU A 26 50.242 21.840 -4.189 1.00 0.00 H new ATOM 0 HD13 LEU A 26 50.845 20.273 -4.780 1.00 0.00 H new ATOM 0 HD21 LEU A 26 52.169 21.358 -7.345 1.00 0.00 H new ATOM 0 HD22 LEU A 26 51.151 19.901 -7.251 1.00 0.00 H new ATOM 0 HD23 LEU A 26 50.742 21.199 -8.397 1.00 0.00 H new TER 449 LEU A 26