USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -176:sc= -0.801 (180deg=-0.869) USER MOD Single : A 6 LYS NZ :NH3+ -163:sc= -0.0299 (180deg=-0.294) 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= -0.109 K(o=-0.11,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 57.698 -1.229 -3.234 1.00 0.00 N ATOM 2 CA GLY A 1 57.447 -1.213 -1.805 1.00 0.00 C ATOM 3 C GLY A 1 57.452 0.196 -1.244 1.00 0.00 C ATOM 4 O GLY A 1 56.541 0.981 -1.504 1.00 0.00 O ATOM 0 H1 GLY A 1 57.686 -2.211 -3.578 1.00 0.00 H new ATOM 0 H2 GLY A 1 56.960 -0.682 -3.722 1.00 0.00 H new ATOM 0 H3 GLY A 1 58.628 -0.806 -3.428 1.00 0.00 H new ATOM 0 HA2 GLY A 1 56.484 -1.681 -1.601 1.00 0.00 H new ATOM 0 HA3 GLY A 1 58.205 -1.808 -1.297 1.00 0.00 H new ATOM 10 N ARG A 2 58.485 0.515 -0.471 1.00 0.00 N ATOM 11 CA ARG A 2 58.598 1.841 0.125 1.00 0.00 C ATOM 12 C ARG A 2 58.662 2.911 -0.961 1.00 0.00 C ATOM 13 O ARG A 2 57.699 3.646 -1.177 1.00 0.00 O ATOM 14 CB ARG A 2 59.856 1.919 0.993 1.00 0.00 C ATOM 15 CG ARG A 2 59.876 0.746 1.974 1.00 0.00 C ATOM 16 CD ARG A 2 61.138 0.821 2.835 1.00 0.00 C ATOM 17 NE ARG A 2 62.340 0.831 1.953 1.00 0.00 N ATOM 18 CZ ARG A 2 63.534 0.832 2.477 1.00 0.00 C ATOM 19 NH1 ARG A 2 64.558 0.437 1.771 1.00 0.00 N ATOM 20 NH2 ARG A 2 63.705 1.226 3.710 1.00 0.00 N ATOM 0 H ARG A 2 59.250 -0.121 -0.244 1.00 0.00 H new ATOM 0 HA ARG A 2 57.718 2.017 0.744 1.00 0.00 H new ATOM 0 HB2 ARG A 2 60.746 1.895 0.364 1.00 0.00 H new ATOM 0 HB3 ARG A 2 59.876 2.863 1.538 1.00 0.00 H new ATOM 0 HG2 ARG A 2 58.989 0.773 2.607 1.00 0.00 H new ATOM 0 HG3 ARG A 2 59.850 -0.198 1.429 1.00 0.00 H new ATOM 0 HD2 ARG A 2 61.118 1.720 3.451 1.00 0.00 H new ATOM 0 HD3 ARG A 2 61.179 -0.030 3.514 1.00 0.00 H new ATOM 0 HE ARG A 2 62.228 0.837 0.939 1.00 0.00 H new ATOM 0 HH11 ARG A 2 64.425 0.127 0.808 1.00 0.00 H new ATOM 0 HH12 ARG A 2 65.492 0.438 2.182 1.00 0.00 H new ATOM 0 HH21 ARG A 2 62.905 1.533 4.263 1.00 0.00 H new ATOM 0 HH22 ARG A 2 64.639 1.227 4.120 1.00 0.00 H new ATOM 34 N ARG A 3 59.803 2.989 -1.638 1.00 0.00 N ATOM 35 CA ARG A 3 59.991 3.971 -2.701 1.00 0.00 C ATOM 36 C ARG A 3 59.841 5.391 -2.157 1.00 0.00 C ATOM 37 O ARG A 3 60.834 6.086 -1.941 1.00 0.00 O ATOM 38 CB ARG A 3 58.979 3.727 -3.828 1.00 0.00 C ATOM 39 CG ARG A 3 59.397 4.511 -5.079 1.00 0.00 C ATOM 40 CD ARG A 3 58.283 4.449 -6.135 1.00 0.00 C ATOM 41 NE ARG A 3 58.855 4.755 -7.478 1.00 0.00 N ATOM 42 CZ ARG A 3 59.501 5.872 -7.676 1.00 0.00 C ATOM 43 NH1 ARG A 3 59.357 6.867 -6.845 1.00 0.00 N ATOM 44 NH2 ARG A 3 60.292 5.993 -8.706 1.00 0.00 N ATOM 0 H ARG A 3 60.609 2.387 -1.471 1.00 0.00 H new ATOM 0 HA ARG A 3 61.000 3.860 -3.099 1.00 0.00 H new ATOM 0 HB2 ARG A 3 58.924 2.663 -4.056 1.00 0.00 H new ATOM 0 HB3 ARG A 3 57.984 4.036 -3.509 1.00 0.00 H new ATOM 0 HG2 ARG A 3 59.603 5.549 -4.816 1.00 0.00 H new ATOM 0 HG3 ARG A 3 60.319 4.097 -5.487 1.00 0.00 H new ATOM 0 HD2 ARG A 3 57.826 3.460 -6.139 1.00 0.00 H new ATOM 0 HD3 ARG A 3 57.496 5.163 -5.892 1.00 0.00 H new ATOM 0 HE ARG A 3 58.741 4.090 -8.243 1.00 0.00 H new ATOM 0 HH11 ARG A 3 58.739 6.773 -6.039 1.00 0.00 H new ATOM 0 HH12 ARG A 3 59.862 7.739 -7.001 1.00 0.00 H new ATOM 0 HH21 ARG A 3 60.405 5.215 -9.356 1.00 0.00 H new ATOM 0 HH22 ARG A 3 60.797 6.865 -8.861 1.00 0.00 H new ATOM 58 N LYS A 4 58.596 5.819 -1.938 1.00 0.00 N ATOM 59 CA LYS A 4 58.322 7.164 -1.415 1.00 0.00 C ATOM 60 C LYS A 4 57.933 7.096 0.059 1.00 0.00 C ATOM 61 O LYS A 4 57.061 7.836 0.513 1.00 0.00 O ATOM 62 CB LYS A 4 57.183 7.805 -2.211 1.00 0.00 C ATOM 63 CG LYS A 4 57.479 7.689 -3.709 1.00 0.00 C ATOM 64 CD LYS A 4 56.462 8.515 -4.500 1.00 0.00 C ATOM 65 CE LYS A 4 56.863 8.543 -5.976 1.00 0.00 C ATOM 66 NZ LYS A 4 58.088 9.375 -6.141 1.00 0.00 N ATOM 0 H LYS A 4 57.762 5.258 -2.113 1.00 0.00 H new ATOM 0 HA LYS A 4 59.225 7.766 -1.515 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.239 7.313 -1.977 1.00 0.00 H new ATOM 0 HB3 LYS A 4 57.074 8.853 -1.931 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.489 8.040 -3.918 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.434 6.645 -4.019 1.00 0.00 H new ATOM 0 HD2 LYS A 4 55.466 8.086 -4.391 1.00 0.00 H new ATOM 0 HD3 LYS A 4 56.417 9.530 -4.105 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.047 7.530 -6.333 1.00 0.00 H new ATOM 0 HE3 LYS A 4 56.050 8.950 -6.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 58.323 9.451 -7.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 57.917 10.325 -5.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 58.880 8.931 -5.634 1.00 0.00 H new ATOM 80 N ARG A 5 58.587 6.207 0.799 1.00 0.00 N ATOM 81 CA ARG A 5 58.303 6.051 2.223 1.00 0.00 C ATOM 82 C ARG A 5 56.812 5.813 2.451 1.00 0.00 C ATOM 83 O ARG A 5 56.364 4.669 2.544 1.00 0.00 O ATOM 84 CB ARG A 5 58.741 7.303 2.986 1.00 0.00 C ATOM 85 CG ARG A 5 60.268 7.409 2.963 1.00 0.00 C ATOM 86 CD ARG A 5 60.710 8.587 3.832 1.00 0.00 C ATOM 87 NE ARG A 5 60.182 9.857 3.255 1.00 0.00 N ATOM 88 CZ ARG A 5 60.732 10.367 2.188 1.00 0.00 C ATOM 89 NH1 ARG A 5 60.260 10.075 1.007 1.00 0.00 N ATOM 90 NH2 ARG A 5 61.755 11.171 2.302 1.00 0.00 N ATOM 0 H ARG A 5 59.313 5.587 0.440 1.00 0.00 H new ATOM 0 HA ARG A 5 58.859 5.188 2.590 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.298 8.190 2.534 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.385 7.257 4.015 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.713 6.485 3.331 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.618 7.546 1.940 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.344 8.458 4.851 1.00 0.00 H new ATOM 0 HD3 ARG A 5 61.798 8.625 3.886 1.00 0.00 H new ATOM 0 HE ARG A 5 59.391 10.327 3.695 1.00 0.00 H new ATOM 0 HH11 ARG A 5 59.461 9.448 0.918 1.00 0.00 H new ATOM 0 HH12 ARG A 5 60.690 10.474 0.173 1.00 0.00 H new ATOM 0 HH21 ARG A 5 62.123 11.400 3.225 1.00 0.00 H new ATOM 0 HH22 ARG A 5 62.185 11.570 1.468 1.00 0.00 H new ATOM 104 N LYS A 6 56.049 6.901 2.540 1.00 0.00 N ATOM 105 CA LYS A 6 54.603 6.814 2.759 1.00 0.00 C ATOM 106 C LYS A 6 53.890 7.944 2.024 1.00 0.00 C ATOM 107 O LYS A 6 53.181 8.747 2.633 1.00 0.00 O ATOM 108 CB LYS A 6 54.295 6.901 4.254 1.00 0.00 C ATOM 109 CG LYS A 6 55.142 5.879 5.012 1.00 0.00 C ATOM 110 CD LYS A 6 54.663 5.795 6.463 1.00 0.00 C ATOM 111 CE LYS A 6 55.480 4.741 7.211 1.00 0.00 C ATOM 112 NZ LYS A 6 55.128 3.384 6.704 1.00 0.00 N ATOM 0 H LYS A 6 56.406 7.853 2.464 1.00 0.00 H new ATOM 0 HA LYS A 6 54.249 5.858 2.373 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.504 7.906 4.621 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.236 6.712 4.429 1.00 0.00 H new ATOM 0 HG2 LYS A 6 55.065 4.902 4.535 1.00 0.00 H new ATOM 0 HG3 LYS A 6 56.193 6.167 4.981 1.00 0.00 H new ATOM 0 HD2 LYS A 6 54.770 6.765 6.949 1.00 0.00 H new ATOM 0 HD3 LYS A 6 53.604 5.538 6.493 1.00 0.00 H new ATOM 0 HE2 LYS A 6 56.545 4.927 7.073 1.00 0.00 H new ATOM 0 HE3 LYS A 6 55.281 4.804 8.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 55.450 2.665 7.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 54.097 3.314 6.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 55.592 3.225 5.787 1.00 0.00 H new ATOM 126 N TRP A 7 54.082 7.995 0.708 1.00 0.00 N ATOM 127 CA TRP A 7 53.458 9.022 -0.127 1.00 0.00 C ATOM 128 C TRP A 7 53.154 8.448 -1.505 1.00 0.00 C ATOM 129 O TRP A 7 52.946 9.184 -2.470 1.00 0.00 O ATOM 130 CB TRP A 7 54.392 10.226 -0.263 1.00 0.00 C ATOM 131 CG TRP A 7 54.616 10.835 1.084 1.00 0.00 C ATOM 132 CD1 TRP A 7 55.640 10.528 1.916 1.00 0.00 C ATOM 133 CD2 TRP A 7 53.819 11.845 1.768 1.00 0.00 C ATOM 134 NE1 TRP A 7 55.524 11.285 3.069 1.00 0.00 N ATOM 135 CE2 TRP A 7 54.422 12.114 3.030 1.00 0.00 C ATOM 136 CE3 TRP A 7 52.641 12.554 1.422 1.00 0.00 C ATOM 137 CZ2 TRP A 7 53.872 13.053 3.921 1.00 0.00 C ATOM 138 CZ3 TRP A 7 52.085 13.500 2.316 1.00 0.00 C ATOM 139 CH2 TRP A 7 52.700 13.748 3.563 1.00 0.00 C ATOM 0 H TRP A 7 54.666 7.335 0.194 1.00 0.00 H new ATOM 0 HA TRP A 7 52.529 9.346 0.342 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.343 9.916 -0.697 1.00 0.00 H new ATOM 0 HB3 TRP A 7 53.958 10.962 -0.940 1.00 0.00 H new ATOM 0 HD1 TRP A 7 56.420 9.809 1.713 1.00 0.00 H new ATOM 0 HE1 TRP A 7 56.175 11.236 3.853 1.00 0.00 H new ATOM 0 HE3 TRP A 7 52.165 12.371 0.470 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 54.345 13.240 4.874 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 51.187 14.034 2.044 1.00 0.00 H new ATOM 0 HH2 TRP A 7 52.272 14.470 4.242 1.00 0.00 H new ATOM 150 N LEU A 8 53.125 7.119 -1.579 1.00 0.00 N ATOM 151 CA LEU A 8 52.838 6.422 -2.832 1.00 0.00 C ATOM 152 C LEU A 8 51.324 6.402 -3.076 1.00 0.00 C ATOM 153 O LEU A 8 50.807 5.544 -3.792 1.00 0.00 O ATOM 154 CB LEU A 8 53.422 4.972 -2.808 1.00 0.00 C ATOM 155 CG LEU A 8 53.753 4.520 -1.373 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.470 4.406 -0.536 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.438 3.151 -1.431 1.00 0.00 C ATOM 0 H LEU A 8 53.297 6.502 -0.785 1.00 0.00 H new ATOM 0 HA LEU A 8 53.318 6.956 -3.652 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.704 4.282 -3.251 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.323 4.931 -3.420 1.00 0.00 H new ATOM 0 HG LEU A 8 54.411 5.256 -0.910 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.722 4.086 0.475 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.974 5.376 -0.496 1.00 0.00 H new ATOM 0 HD13 LEU A 8 51.802 3.675 -0.992 1.00 0.00 H new ATOM 0 HD21 LEU A 8 54.677 2.821 -0.420 1.00 0.00 H new ATOM 0 HD22 LEU A 8 53.769 2.429 -1.900 1.00 0.00 H new ATOM 0 HD23 LEU A 8 55.356 3.228 -2.014 1.00 0.00 H new ATOM 169 N ARG A 9 50.625 7.366 -2.483 1.00 0.00 N ATOM 170 CA ARG A 9 49.176 7.465 -2.646 1.00 0.00 C ATOM 171 C ARG A 9 48.478 6.330 -1.895 1.00 0.00 C ATOM 172 O ARG A 9 47.425 5.852 -2.316 1.00 0.00 O ATOM 173 CB ARG A 9 48.816 7.440 -4.158 1.00 0.00 C ATOM 174 CG ARG A 9 47.742 8.503 -4.493 1.00 0.00 C ATOM 175 CD ARG A 9 48.398 9.877 -4.682 1.00 0.00 C ATOM 176 NE ARG A 9 49.151 9.894 -5.968 1.00 0.00 N ATOM 177 CZ ARG A 9 49.826 10.956 -6.315 1.00 0.00 C ATOM 178 NH1 ARG A 9 49.234 12.117 -6.365 1.00 0.00 N ATOM 179 NH2 ARG A 9 51.092 10.855 -6.612 1.00 0.00 N ATOM 0 H ARG A 9 51.035 8.086 -1.888 1.00 0.00 H new ATOM 0 HA ARG A 9 48.829 8.408 -2.223 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.712 7.624 -4.751 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.450 6.450 -4.432 1.00 0.00 H new ATOM 0 HG2 ARG A 9 47.209 8.219 -5.400 1.00 0.00 H new ATOM 0 HG3 ARG A 9 47.005 8.551 -3.692 1.00 0.00 H new ATOM 0 HD2 ARG A 9 47.638 10.658 -4.683 1.00 0.00 H new ATOM 0 HD3 ARG A 9 49.071 10.088 -3.851 1.00 0.00 H new ATOM 0 HE ARG A 9 49.139 9.076 -6.577 1.00 0.00 H new ATOM 0 HH11 ARG A 9 48.244 12.195 -6.133 1.00 0.00 H new ATOM 0 HH12 ARG A 9 49.761 12.947 -6.636 1.00 0.00 H new ATOM 0 HH21 ARG A 9 51.554 9.946 -6.573 1.00 0.00 H new ATOM 0 HH22 ARG A 9 51.620 11.685 -6.883 1.00 0.00 H new ATOM 193 N ARG A 10 49.055 5.920 -0.767 1.00 0.00 N ATOM 194 CA ARG A 10 48.455 4.861 0.040 1.00 0.00 C ATOM 195 C ARG A 10 46.992 5.217 0.313 1.00 0.00 C ATOM 196 O ARG A 10 46.112 4.909 -0.491 1.00 0.00 O ATOM 197 CB ARG A 10 49.235 4.694 1.365 1.00 0.00 C ATOM 198 CG ARG A 10 49.836 6.044 1.794 1.00 0.00 C ATOM 199 CD ARG A 10 50.241 5.992 3.271 1.00 0.00 C ATOM 200 NE ARG A 10 50.746 7.330 3.695 1.00 0.00 N ATOM 201 CZ ARG A 10 49.907 8.303 3.920 1.00 0.00 C ATOM 202 NH1 ARG A 10 49.448 9.012 2.925 1.00 0.00 N ATOM 203 NH2 ARG A 10 49.526 8.569 5.140 1.00 0.00 N ATOM 0 H ARG A 10 49.926 6.299 -0.395 1.00 0.00 H new ATOM 0 HA ARG A 10 48.501 3.914 -0.498 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.571 4.318 2.143 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.028 3.957 1.240 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.705 6.277 1.178 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.110 6.841 1.635 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.387 5.703 3.883 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.012 5.236 3.422 1.00 0.00 H new ATOM 0 HE ARG A 10 51.748 7.484 3.809 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.745 8.805 1.971 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.792 9.773 3.101 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.884 8.016 5.918 1.00 0.00 H new ATOM 0 HH22 ARG A 10 48.870 9.330 5.315 1.00 0.00 H new ATOM 217 N ILE A 11 46.745 5.893 1.430 1.00 0.00 N ATOM 218 CA ILE A 11 45.390 6.315 1.768 1.00 0.00 C ATOM 219 C ILE A 11 45.047 7.572 0.975 1.00 0.00 C ATOM 220 O ILE A 11 43.895 8.003 0.933 1.00 0.00 O ATOM 221 CB ILE A 11 45.256 6.623 3.277 1.00 0.00 C ATOM 222 CG1 ILE A 11 46.416 7.546 3.727 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.291 5.305 4.065 1.00 0.00 C ATOM 224 CD1 ILE A 11 46.042 8.285 5.020 1.00 0.00 C ATOM 0 H ILE A 11 47.457 6.158 2.111 1.00 0.00 H new ATOM 0 HA ILE A 11 44.707 5.503 1.520 1.00 0.00 H new ATOM 0 HB ILE A 11 44.311 7.131 3.467 1.00 0.00 H new ATOM 0 HG12 ILE A 11 47.318 6.955 3.886 1.00 0.00 H new ATOM 0 HG13 ILE A 11 46.641 8.267 2.941 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.197 5.515 5.130 1.00 0.00 H new ATOM 0 HG22 ILE A 11 44.465 4.669 3.747 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.236 4.794 3.878 1.00 0.00 H new ATOM 0 HD11 ILE A 11 46.868 8.929 5.323 1.00 0.00 H new ATOM 0 HD12 ILE A 11 45.153 8.891 4.848 1.00 0.00 H new ATOM 0 HD13 ILE A 11 45.840 7.560 5.808 1.00 0.00 H new ATOM 236 N GLY A 12 46.069 8.155 0.347 1.00 0.00 N ATOM 237 CA GLY A 12 45.885 9.356 -0.445 1.00 0.00 C ATOM 238 C GLY A 12 44.771 9.194 -1.449 1.00 0.00 C ATOM 239 O GLY A 12 43.831 9.988 -1.477 1.00 0.00 O ATOM 0 H GLY A 12 47.029 7.810 0.376 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.663 10.196 0.213 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.813 9.595 -0.965 1.00 0.00 H new ATOM 243 N LYS A 13 44.860 8.149 -2.272 1.00 0.00 N ATOM 244 CA LYS A 13 43.818 7.886 -3.270 1.00 0.00 C ATOM 245 C LYS A 13 42.432 8.049 -2.637 1.00 0.00 C ATOM 246 O LYS A 13 41.429 8.199 -3.334 1.00 0.00 O ATOM 247 CB LYS A 13 43.955 6.456 -3.817 1.00 0.00 C ATOM 248 CG LYS A 13 45.164 6.358 -4.752 1.00 0.00 C ATOM 249 CD LYS A 13 45.163 4.997 -5.459 1.00 0.00 C ATOM 250 CE LYS A 13 45.217 3.860 -4.426 1.00 0.00 C ATOM 251 NZ LYS A 13 45.741 2.626 -5.079 1.00 0.00 N ATOM 0 H LYS A 13 45.629 7.479 -2.270 1.00 0.00 H new ATOM 0 HA LYS A 13 43.934 8.599 -4.086 1.00 0.00 H new ATOM 0 HB2 LYS A 13 44.067 5.753 -2.992 1.00 0.00 H new ATOM 0 HB3 LYS A 13 43.048 6.176 -4.353 1.00 0.00 H new ATOM 0 HG2 LYS A 13 45.132 7.161 -5.488 1.00 0.00 H new ATOM 0 HG3 LYS A 13 46.086 6.483 -4.184 1.00 0.00 H new ATOM 0 HD2 LYS A 13 44.267 4.899 -6.072 1.00 0.00 H new ATOM 0 HD3 LYS A 13 46.018 4.928 -6.131 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.857 4.143 -3.590 1.00 0.00 H new ATOM 0 HE3 LYS A 13 44.223 3.676 -4.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 45.779 1.854 -4.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 45.113 2.355 -5.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 46.697 2.807 -5.447 1.00 0.00 H new ATOM 265 N GLY A 14 42.395 8.013 -1.304 1.00 0.00 N ATOM 266 CA GLY A 14 41.155 8.150 -0.559 1.00 0.00 C ATOM 267 C GLY A 14 40.895 9.578 -0.109 1.00 0.00 C ATOM 268 O GLY A 14 39.738 9.992 -0.017 1.00 0.00 O ATOM 0 H GLY A 14 43.221 7.889 -0.719 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.325 7.812 -1.179 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.187 7.498 0.314 1.00 0.00 H new ATOM 272 N VAL A 15 41.964 10.339 0.192 1.00 0.00 N ATOM 273 CA VAL A 15 41.805 11.731 0.657 1.00 0.00 C ATOM 274 C VAL A 15 42.633 12.712 -0.176 1.00 0.00 C ATOM 275 O VAL A 15 42.153 13.794 -0.515 1.00 0.00 O ATOM 276 CB VAL A 15 42.226 11.864 2.134 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.350 10.950 2.994 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.697 11.461 2.295 1.00 0.00 C ATOM 0 H VAL A 15 42.931 10.022 0.124 1.00 0.00 H new ATOM 0 HA VAL A 15 40.749 11.978 0.544 1.00 0.00 H new ATOM 0 HB VAL A 15 42.102 12.899 2.453 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.645 11.042 4.039 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.305 11.240 2.885 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.475 9.917 2.671 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.988 11.557 3.341 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.828 10.427 1.975 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.322 12.112 1.683 1.00 0.00 H new ATOM 288 N LYS A 16 43.873 12.352 -0.495 1.00 0.00 N ATOM 289 CA LYS A 16 44.726 13.246 -1.274 1.00 0.00 C ATOM 290 C LYS A 16 44.033 13.655 -2.574 1.00 0.00 C ATOM 291 O LYS A 16 43.885 14.843 -2.858 1.00 0.00 O ATOM 292 CB LYS A 16 46.074 12.569 -1.585 1.00 0.00 C ATOM 293 CG LYS A 16 46.972 12.547 -0.321 1.00 0.00 C ATOM 294 CD LYS A 16 47.775 13.867 -0.189 1.00 0.00 C ATOM 295 CE LYS A 16 49.076 13.790 -1.001 1.00 0.00 C ATOM 296 NZ LYS A 16 49.855 15.045 -0.803 1.00 0.00 N ATOM 0 H LYS A 16 44.304 11.465 -0.233 1.00 0.00 H new ATOM 0 HA LYS A 16 44.911 14.142 -0.681 1.00 0.00 H new ATOM 0 HB2 LYS A 16 45.905 11.551 -1.936 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.580 13.104 -2.389 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.355 12.402 0.566 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.659 11.702 -0.373 1.00 0.00 H new ATOM 0 HD2 LYS A 16 47.170 14.704 -0.539 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.005 14.056 0.860 1.00 0.00 H new ATOM 0 HE2 LYS A 16 49.665 12.929 -0.685 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.851 13.651 -2.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.737 14.996 -1.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.292 15.858 -1.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.081 15.158 0.206 1.00 0.00 H new ATOM 310 N ILE A 17 43.605 12.669 -3.355 1.00 0.00 N ATOM 311 CA ILE A 17 42.927 12.954 -4.614 1.00 0.00 C ATOM 312 C ILE A 17 41.592 13.646 -4.343 1.00 0.00 C ATOM 313 O ILE A 17 40.851 13.979 -5.265 1.00 0.00 O ATOM 314 CB ILE A 17 42.684 11.653 -5.417 1.00 0.00 C ATOM 315 CG1 ILE A 17 42.068 11.983 -6.802 1.00 0.00 C ATOM 316 CG2 ILE A 17 41.746 10.731 -4.624 1.00 0.00 C ATOM 317 CD1 ILE A 17 42.330 10.836 -7.787 1.00 0.00 C ATOM 0 H ILE A 17 43.714 11.677 -3.142 1.00 0.00 H new ATOM 0 HA ILE A 17 43.566 13.612 -5.203 1.00 0.00 H new ATOM 0 HB ILE A 17 43.636 11.146 -5.576 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.995 12.147 -6.701 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.497 12.908 -7.188 1.00 0.00 H new ATOM 0 HG21 ILE A 17 41.574 9.814 -5.188 1.00 0.00 H new ATOM 0 HG22 ILE A 17 42.202 10.486 -3.665 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.795 11.237 -4.455 1.00 0.00 H new ATOM 0 HD11 ILE A 17 41.892 11.081 -8.755 1.00 0.00 H new ATOM 0 HD12 ILE A 17 43.404 10.692 -7.900 1.00 0.00 H new ATOM 0 HD13 ILE A 17 41.879 9.919 -7.406 1.00 0.00 H new ATOM 329 N ILE A 18 41.301 13.863 -3.062 1.00 0.00 N ATOM 330 CA ILE A 18 40.060 14.519 -2.661 1.00 0.00 C ATOM 331 C ILE A 18 38.854 13.687 -3.088 1.00 0.00 C ATOM 332 O ILE A 18 38.450 13.712 -4.251 1.00 0.00 O ATOM 333 CB ILE A 18 39.944 15.929 -3.281 1.00 0.00 C ATOM 334 CG1 ILE A 18 41.278 16.670 -3.106 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.823 16.713 -2.583 1.00 0.00 C ATOM 336 CD1 ILE A 18 41.154 18.112 -3.615 1.00 0.00 C ATOM 0 H ILE A 18 41.906 13.595 -2.286 1.00 0.00 H new ATOM 0 HA ILE A 18 40.077 14.612 -1.575 1.00 0.00 H new ATOM 0 HB ILE A 18 39.710 15.841 -4.342 1.00 0.00 H new ATOM 0 HG12 ILE A 18 41.566 16.671 -2.055 1.00 0.00 H new ATOM 0 HG13 ILE A 18 42.065 16.150 -3.652 1.00 0.00 H new ATOM 0 HG21 ILE A 18 38.745 17.707 -3.024 1.00 0.00 H new ATOM 0 HG22 ILE A 18 37.877 16.185 -2.708 1.00 0.00 H new ATOM 0 HG23 ILE A 18 39.050 16.804 -1.521 1.00 0.00 H new ATOM 0 HD11 ILE A 18 42.106 18.627 -3.485 1.00 0.00 H new ATOM 0 HD12 ILE A 18 40.887 18.103 -4.672 1.00 0.00 H new ATOM 0 HD13 ILE A 18 40.381 18.632 -3.050 1.00 0.00 H new ATOM 348 N GLY A 19 38.285 12.953 -2.136 1.00 0.00 N ATOM 349 CA GLY A 19 37.129 12.117 -2.415 1.00 0.00 C ATOM 350 C GLY A 19 36.401 11.720 -1.146 1.00 0.00 C ATOM 351 O GLY A 19 35.328 12.244 -0.844 1.00 0.00 O ATOM 0 H GLY A 19 38.607 12.922 -1.169 1.00 0.00 H new ATOM 0 HA2 GLY A 19 36.445 12.651 -3.074 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.449 11.220 -2.946 1.00 0.00 H new ATOM 355 N GLY A 20 36.989 10.793 -0.396 1.00 0.00 N ATOM 356 CA GLY A 20 36.385 10.337 0.842 1.00 0.00 C ATOM 357 C GLY A 20 36.350 11.432 1.889 1.00 0.00 C ATOM 358 O GLY A 20 35.468 11.455 2.747 1.00 0.00 O ATOM 0 H GLY A 20 37.878 10.348 -0.626 1.00 0.00 H new ATOM 0 HA2 GLY A 20 35.371 9.990 0.645 1.00 0.00 H new ATOM 0 HA3 GLY A 20 36.944 9.484 1.227 1.00 0.00 H new ATOM 362 N ALA A 21 37.315 12.344 1.817 1.00 0.00 N ATOM 363 CA ALA A 21 37.385 13.446 2.769 1.00 0.00 C ATOM 364 C ALA A 21 36.131 14.311 2.680 1.00 0.00 C ATOM 365 O ALA A 21 35.408 14.475 3.663 1.00 0.00 O ATOM 366 CB ALA A 21 38.618 14.292 2.489 1.00 0.00 C ATOM 0 H ALA A 21 38.054 12.342 1.114 1.00 0.00 H new ATOM 0 HA ALA A 21 37.452 13.033 3.776 1.00 0.00 H new ATOM 0 HB1 ALA A 21 38.665 15.114 3.203 1.00 0.00 H new ATOM 0 HB2 ALA A 21 39.512 13.676 2.586 1.00 0.00 H new ATOM 0 HB3 ALA A 21 38.562 14.693 1.477 1.00 0.00 H new ATOM 372 N ALA A 22 35.881 14.860 1.496 1.00 0.00 N ATOM 373 CA ALA A 22 34.710 15.705 1.290 1.00 0.00 C ATOM 374 C ALA A 22 33.437 14.865 1.294 1.00 0.00 C ATOM 375 O ALA A 22 32.409 15.283 1.826 1.00 0.00 O ATOM 376 CB ALA A 22 34.838 16.448 -0.032 1.00 0.00 C ATOM 0 H ALA A 22 36.468 14.737 0.671 1.00 0.00 H new ATOM 0 HA ALA A 22 34.651 16.427 2.105 1.00 0.00 H new ATOM 0 HB1 ALA A 22 33.961 17.078 -0.182 1.00 0.00 H new ATOM 0 HB2 ALA A 22 35.733 17.070 -0.015 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.912 15.729 -0.848 1.00 0.00 H new ATOM 382 N LEU A 23 33.514 13.679 0.696 1.00 0.00 N ATOM 383 CA LEU A 23 32.360 12.786 0.635 1.00 0.00 C ATOM 384 C LEU A 23 32.136 12.110 1.986 1.00 0.00 C ATOM 385 O LEU A 23 32.320 10.900 2.122 1.00 0.00 O ATOM 386 CB LEU A 23 32.587 11.718 -0.445 1.00 0.00 C ATOM 387 CG LEU A 23 31.267 10.962 -0.748 1.00 0.00 C ATOM 388 CD1 LEU A 23 30.418 11.735 -1.770 1.00 0.00 C ATOM 389 CD2 LEU A 23 31.585 9.576 -1.326 1.00 0.00 C ATOM 0 H LEU A 23 34.356 13.316 0.250 1.00 0.00 H new ATOM 0 HA LEU A 23 31.477 13.374 0.386 1.00 0.00 H new ATOM 0 HB2 LEU A 23 32.962 12.187 -1.355 1.00 0.00 H new ATOM 0 HB3 LEU A 23 33.349 11.013 -0.113 1.00 0.00 H new ATOM 0 HG LEU A 23 30.710 10.866 0.184 1.00 0.00 H new ATOM 0 HD11 LEU A 23 29.497 11.186 -1.967 1.00 0.00 H new ATOM 0 HD12 LEU A 23 30.175 12.720 -1.371 1.00 0.00 H new ATOM 0 HD13 LEU A 23 30.979 11.848 -2.698 1.00 0.00 H new ATOM 0 HD21 LEU A 23 30.655 9.048 -1.538 1.00 0.00 H new ATOM 0 HD22 LEU A 23 32.156 9.688 -2.247 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.170 9.006 -0.604 1.00 0.00 H new ATOM 401 N ASP A 24 31.736 12.897 2.979 1.00 0.00 N ATOM 402 CA ASP A 24 31.489 12.362 4.312 1.00 0.00 C ATOM 403 C ASP A 24 30.743 13.382 5.167 1.00 0.00 C ATOM 404 O ASP A 24 29.993 13.018 6.071 1.00 0.00 O ATOM 405 CB ASP A 24 32.813 11.998 4.986 1.00 0.00 C ATOM 406 CG ASP A 24 32.533 11.318 6.327 1.00 0.00 C ATOM 407 OD1 ASP A 24 32.929 10.175 6.484 1.00 0.00 O ATOM 408 OD2 ASP A 24 31.928 11.953 7.176 1.00 0.00 O ATOM 0 H ASP A 24 31.577 13.900 2.887 1.00 0.00 H new ATOM 0 HA ASP A 24 30.876 11.466 4.215 1.00 0.00 H new ATOM 0 HB2 ASP A 24 33.390 11.334 4.343 1.00 0.00 H new ATOM 0 HB3 ASP A 24 33.414 12.894 5.139 1.00 0.00 H new ATOM 413 N HIS A 25 30.956 14.660 4.872 1.00 0.00 N ATOM 414 CA HIS A 25 30.297 15.725 5.620 1.00 0.00 C ATOM 415 C HIS A 25 28.794 15.707 5.361 1.00 0.00 C ATOM 416 O HIS A 25 27.995 15.601 6.291 1.00 0.00 O ATOM 417 CB HIS A 25 30.872 17.083 5.215 1.00 0.00 C ATOM 418 CG HIS A 25 32.315 17.159 5.633 1.00 0.00 C ATOM 419 ND1 HIS A 25 33.311 16.447 4.983 1.00 0.00 N ATOM 420 CD2 HIS A 25 32.944 17.859 6.633 1.00 0.00 C ATOM 421 CE1 HIS A 25 34.475 16.730 5.595 1.00 0.00 C ATOM 422 NE2 HIS A 25 34.309 17.585 6.607 1.00 0.00 N ATOM 0 H HIS A 25 31.574 14.982 4.127 1.00 0.00 H new ATOM 0 HA HIS A 25 30.474 15.561 6.683 1.00 0.00 H new ATOM 0 HB2 HIS A 25 30.786 17.220 4.137 1.00 0.00 H new ATOM 0 HB3 HIS A 25 30.303 17.886 5.684 1.00 0.00 H new ATOM 0 HD2 HIS A 25 32.455 18.521 7.333 1.00 0.00 H new ATOM 0 HE1 HIS A 25 35.429 16.316 5.303 1.00 0.00 H new ATOM 0 HE2 HIS A 25 35.028 17.957 7.228 1.00 0.00 H new ATOM 430 N LEU A 26 28.416 15.806 4.090 1.00 0.00 N ATOM 431 CA LEU A 26 27.005 15.797 3.721 1.00 0.00 C ATOM 432 C LEU A 26 26.249 16.888 4.477 1.00 0.00 C ATOM 433 O LEU A 26 25.770 17.852 3.881 1.00 0.00 O ATOM 434 CB LEU A 26 26.386 14.427 4.033 1.00 0.00 C ATOM 435 CG LEU A 26 27.317 13.302 3.562 1.00 0.00 C ATOM 436 CD1 LEU A 26 26.697 11.952 3.928 1.00 0.00 C ATOM 437 CD2 LEU A 26 27.510 13.384 2.040 1.00 0.00 C ATOM 0 H LEU A 26 29.061 15.893 3.305 1.00 0.00 H new ATOM 0 HA LEU A 26 26.927 15.990 2.651 1.00 0.00 H new ATOM 0 HB2 LEU A 26 26.208 14.336 5.105 1.00 0.00 H new ATOM 0 HB3 LEU A 26 25.418 14.337 3.540 1.00 0.00 H new ATOM 0 HG LEU A 26 28.287 13.407 4.048 1.00 0.00 H new ATOM 0 HD11 LEU A 26 27.354 11.148 3.596 1.00 0.00 H new ATOM 0 HD12 LEU A 26 26.568 11.892 5.009 1.00 0.00 H new ATOM 0 HD13 LEU A 26 25.727 11.853 3.440 1.00 0.00 H new ATOM 0 HD21 LEU A 26 28.172 12.582 1.713 1.00 0.00 H new ATOM 0 HD22 LEU A 26 26.544 13.282 1.545 1.00 0.00 H new ATOM 0 HD23 LEU A 26 27.951 14.347 1.780 1.00 0.00 H new TER 449 LEU A 26