USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 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 LYS NZ :NH3+ -177:sc= -2.54 (180deg=-2.59) USER MOD Single : A 25 HIS : no HD1:sc= -1.78 K(o=-1.8,f=-7.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 56.113 2.744 -6.720 1.00 0.00 N ATOM 2 CA GLY A 1 55.962 2.444 -5.307 1.00 0.00 C ATOM 3 C GLY A 1 56.936 3.230 -4.453 1.00 0.00 C ATOM 4 O GLY A 1 56.533 4.045 -3.624 1.00 0.00 O ATOM 0 H1 GLY A 1 55.428 2.186 -7.269 1.00 0.00 H new ATOM 0 H2 GLY A 1 55.941 3.757 -6.880 1.00 0.00 H new ATOM 0 H3 GLY A 1 57.078 2.505 -7.025 1.00 0.00 H new ATOM 0 HA2 GLY A 1 54.942 2.670 -4.995 1.00 0.00 H new ATOM 0 HA3 GLY A 1 56.116 1.377 -5.144 1.00 0.00 H new ATOM 10 N ARG A 2 58.227 2.983 -4.657 1.00 0.00 N ATOM 11 CA ARG A 2 59.257 3.680 -3.893 1.00 0.00 C ATOM 12 C ARG A 2 59.333 5.145 -4.306 1.00 0.00 C ATOM 13 O ARG A 2 60.168 5.899 -3.805 1.00 0.00 O ATOM 14 CB ARG A 2 60.615 3.013 -4.117 1.00 0.00 C ATOM 15 CG ARG A 2 60.480 1.500 -3.925 1.00 0.00 C ATOM 16 CD ARG A 2 61.870 0.863 -3.899 1.00 0.00 C ATOM 17 NE ARG A 2 62.625 1.270 -5.118 1.00 0.00 N ATOM 18 CZ ARG A 2 63.837 0.830 -5.312 1.00 0.00 C ATOM 19 NH1 ARG A 2 64.100 0.075 -6.343 1.00 0.00 N ATOM 20 NH2 ARG A 2 64.788 1.146 -4.476 1.00 0.00 N ATOM 0 H ARG A 2 58.582 2.312 -5.338 1.00 0.00 H new ATOM 0 HA ARG A 2 58.996 3.626 -2.836 1.00 0.00 H new ATOM 0 HB2 ARG A 2 60.978 3.232 -5.121 1.00 0.00 H new ATOM 0 HB3 ARG A 2 61.349 3.415 -3.418 1.00 0.00 H new ATOM 0 HG2 ARG A 2 59.953 1.286 -2.995 1.00 0.00 H new ATOM 0 HG3 ARG A 2 59.887 1.072 -4.733 1.00 0.00 H new ATOM 0 HD2 ARG A 2 62.408 1.175 -3.004 1.00 0.00 H new ATOM 0 HD3 ARG A 2 61.784 -0.223 -3.857 1.00 0.00 H new ATOM 0 HE ARG A 2 62.193 1.893 -5.801 1.00 0.00 H new ATOM 0 HH11 ARG A 2 63.357 -0.171 -6.998 1.00 0.00 H new ATOM 0 HH12 ARG A 2 65.048 -0.269 -6.495 1.00 0.00 H new ATOM 0 HH21 ARG A 2 64.583 1.737 -3.671 1.00 0.00 H new ATOM 0 HH22 ARG A 2 65.736 0.802 -4.628 1.00 0.00 H new ATOM 34 N ARG A 3 58.457 5.544 -5.224 1.00 0.00 N ATOM 35 CA ARG A 3 58.434 6.926 -5.696 1.00 0.00 C ATOM 36 C ARG A 3 58.420 7.894 -4.516 1.00 0.00 C ATOM 37 O ARG A 3 58.908 9.019 -4.617 1.00 0.00 O ATOM 38 CB ARG A 3 57.197 7.162 -6.566 1.00 0.00 C ATOM 39 CG ARG A 3 57.334 6.379 -7.874 1.00 0.00 C ATOM 40 CD ARG A 3 56.106 6.631 -8.749 1.00 0.00 C ATOM 41 NE ARG A 3 55.918 8.098 -8.932 1.00 0.00 N ATOM 42 CZ ARG A 3 54.853 8.549 -9.534 1.00 0.00 C ATOM 43 NH1 ARG A 3 53.802 8.887 -8.838 1.00 0.00 N ATOM 44 NH2 ARG A 3 54.838 8.664 -10.834 1.00 0.00 N ATOM 0 H ARG A 3 57.759 4.936 -5.653 1.00 0.00 H new ATOM 0 HA ARG A 3 59.332 7.103 -6.288 1.00 0.00 H new ATOM 0 HB2 ARG A 3 56.300 6.847 -6.034 1.00 0.00 H new ATOM 0 HB3 ARG A 3 57.085 8.226 -6.777 1.00 0.00 H new ATOM 0 HG2 ARG A 3 58.238 6.685 -8.401 1.00 0.00 H new ATOM 0 HG3 ARG A 3 57.432 5.314 -7.664 1.00 0.00 H new ATOM 0 HD2 ARG A 3 56.231 6.146 -9.717 1.00 0.00 H new ATOM 0 HD3 ARG A 3 55.221 6.195 -8.286 1.00 0.00 H new ATOM 0 HE ARG A 3 56.623 8.749 -8.586 1.00 0.00 H new ATOM 0 HH11 ARG A 3 53.813 8.799 -7.822 1.00 0.00 H new ATOM 0 HH12 ARG A 3 52.969 9.240 -9.310 1.00 0.00 H new ATOM 0 HH21 ARG A 3 55.659 8.401 -11.379 1.00 0.00 H new ATOM 0 HH22 ARG A 3 54.005 9.017 -11.305 1.00 0.00 H new ATOM 58 N LYS A 4 57.856 7.443 -3.396 1.00 0.00 N ATOM 59 CA LYS A 4 57.774 8.265 -2.187 1.00 0.00 C ATOM 60 C LYS A 4 57.843 7.383 -0.944 1.00 0.00 C ATOM 61 O LYS A 4 57.495 6.203 -0.990 1.00 0.00 O ATOM 62 CB LYS A 4 56.463 9.056 -2.176 1.00 0.00 C ATOM 63 CG LYS A 4 56.361 9.906 -3.447 1.00 0.00 C ATOM 64 CD LYS A 4 55.207 10.902 -3.305 1.00 0.00 C ATOM 65 CE LYS A 4 54.979 11.610 -4.642 1.00 0.00 C ATOM 66 NZ LYS A 4 53.909 12.636 -4.483 1.00 0.00 N ATOM 0 H LYS A 4 57.449 6.513 -3.300 1.00 0.00 H new ATOM 0 HA LYS A 4 58.615 8.959 -2.183 1.00 0.00 H new ATOM 0 HB2 LYS A 4 55.616 8.373 -2.115 1.00 0.00 H new ATOM 0 HB3 LYS A 4 56.421 9.696 -1.295 1.00 0.00 H new ATOM 0 HG2 LYS A 4 57.297 10.439 -3.617 1.00 0.00 H new ATOM 0 HG3 LYS A 4 56.198 9.265 -4.313 1.00 0.00 H new ATOM 0 HD2 LYS A 4 54.300 10.383 -2.997 1.00 0.00 H new ATOM 0 HD3 LYS A 4 55.436 11.632 -2.529 1.00 0.00 H new ATOM 0 HE2 LYS A 4 55.903 12.081 -4.979 1.00 0.00 H new ATOM 0 HE3 LYS A 4 54.694 10.886 -5.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 53.753 13.118 -5.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 53.028 12.174 -4.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 54.199 13.332 -3.767 1.00 0.00 H new ATOM 80 N ARG A 5 58.293 7.961 0.165 1.00 0.00 N ATOM 81 CA ARG A 5 58.401 7.215 1.413 1.00 0.00 C ATOM 82 C ARG A 5 57.034 6.693 1.844 1.00 0.00 C ATOM 83 O ARG A 5 56.735 5.508 1.700 1.00 0.00 O ATOM 84 CB ARG A 5 58.974 8.112 2.512 1.00 0.00 C ATOM 85 CG ARG A 5 60.390 8.549 2.129 1.00 0.00 C ATOM 86 CD ARG A 5 60.948 9.469 3.216 1.00 0.00 C ATOM 87 NE ARG A 5 61.071 8.711 4.493 1.00 0.00 N ATOM 88 CZ ARG A 5 61.983 7.786 4.618 1.00 0.00 C ATOM 89 NH1 ARG A 5 61.658 6.606 5.071 1.00 0.00 N ATOM 90 NH2 ARG A 5 63.220 8.041 4.290 1.00 0.00 N ATOM 0 H ARG A 5 58.587 8.936 0.225 1.00 0.00 H new ATOM 0 HA ARG A 5 59.068 6.368 1.251 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.338 8.986 2.651 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.992 7.576 3.461 1.00 0.00 H new ATOM 0 HG2 ARG A 5 61.032 7.676 2.010 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.376 9.067 1.170 1.00 0.00 H new ATOM 0 HD2 ARG A 5 61.922 9.856 2.915 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.291 10.328 3.352 1.00 0.00 H new ATOM 0 HE ARG A 5 60.442 8.915 5.270 1.00 0.00 H new ATOM 0 HH11 ARG A 5 60.691 6.407 5.327 1.00 0.00 H new ATOM 0 HH12 ARG A 5 62.371 5.883 5.169 1.00 0.00 H new ATOM 0 HH21 ARG A 5 63.474 8.963 3.936 1.00 0.00 H new ATOM 0 HH22 ARG A 5 63.933 7.318 4.388 1.00 0.00 H new ATOM 104 N LYS A 6 56.207 7.593 2.378 1.00 0.00 N ATOM 105 CA LYS A 6 54.862 7.234 2.839 1.00 0.00 C ATOM 106 C LYS A 6 53.855 8.288 2.389 1.00 0.00 C ATOM 107 O LYS A 6 53.210 8.935 3.212 1.00 0.00 O ATOM 108 CB LYS A 6 54.848 7.137 4.367 1.00 0.00 C ATOM 109 CG LYS A 6 55.731 5.963 4.812 1.00 0.00 C ATOM 110 CD LYS A 6 55.814 5.903 6.352 1.00 0.00 C ATOM 111 CE LYS A 6 56.849 6.909 6.884 1.00 0.00 C ATOM 112 NZ LYS A 6 57.094 6.644 8.329 1.00 0.00 N ATOM 0 H LYS A 6 56.444 8.577 2.503 1.00 0.00 H new ATOM 0 HA LYS A 6 54.588 6.270 2.410 1.00 0.00 H new ATOM 0 HB2 LYS A 6 55.212 8.066 4.805 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.828 6.995 4.724 1.00 0.00 H new ATOM 0 HG2 LYS A 6 55.324 5.028 4.427 1.00 0.00 H new ATOM 0 HG3 LYS A 6 56.731 6.073 4.392 1.00 0.00 H new ATOM 0 HD2 LYS A 6 54.836 6.119 6.782 1.00 0.00 H new ATOM 0 HD3 LYS A 6 56.085 4.895 6.667 1.00 0.00 H new ATOM 0 HE2 LYS A 6 57.780 6.822 6.323 1.00 0.00 H new ATOM 0 HE3 LYS A 6 56.488 7.928 6.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 57.793 7.322 8.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 56.204 6.748 8.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 57.456 5.676 8.448 1.00 0.00 H new ATOM 126 N TRP A 7 53.729 8.452 1.073 1.00 0.00 N ATOM 127 CA TRP A 7 52.800 9.431 0.511 1.00 0.00 C ATOM 128 C TRP A 7 52.472 9.080 -0.938 1.00 0.00 C ATOM 129 O TRP A 7 51.778 9.829 -1.625 1.00 0.00 O ATOM 130 CB TRP A 7 53.418 10.831 0.560 1.00 0.00 C ATOM 131 CG TRP A 7 53.642 11.235 1.982 1.00 0.00 C ATOM 132 CD1 TRP A 7 54.835 11.190 2.624 1.00 0.00 C ATOM 133 CD2 TRP A 7 52.676 11.743 2.947 1.00 0.00 C ATOM 134 NE1 TRP A 7 54.665 11.637 3.923 1.00 0.00 N ATOM 135 CE2 TRP A 7 53.354 11.991 4.175 1.00 0.00 C ATOM 136 CE3 TRP A 7 51.285 12.012 2.882 1.00 0.00 C ATOM 137 CZ2 TRP A 7 52.676 12.489 5.301 1.00 0.00 C ATOM 138 CZ3 TRP A 7 50.599 12.514 4.012 1.00 0.00 C ATOM 139 CH2 TRP A 7 51.293 12.752 5.220 1.00 0.00 C ATOM 0 H TRP A 7 54.256 7.922 0.379 1.00 0.00 H new ATOM 0 HA TRP A 7 51.885 9.415 1.103 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.363 10.841 0.016 1.00 0.00 H new ATOM 0 HB3 TRP A 7 52.759 11.547 0.068 1.00 0.00 H new ATOM 0 HD1 TRP A 7 55.768 10.859 2.192 1.00 0.00 H new ATOM 0 HE1 TRP A 7 55.416 11.698 4.610 1.00 0.00 H new ATOM 0 HE3 TRP A 7 50.746 11.832 1.963 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 53.211 12.669 6.222 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 49.540 12.716 3.952 1.00 0.00 H new ATOM 0 HH2 TRP A 7 50.764 13.135 6.080 1.00 0.00 H new ATOM 150 N LEU A 8 52.980 7.940 -1.396 1.00 0.00 N ATOM 151 CA LEU A 8 52.737 7.508 -2.767 1.00 0.00 C ATOM 152 C LEU A 8 51.238 7.528 -3.076 1.00 0.00 C ATOM 153 O LEU A 8 50.705 8.540 -3.530 1.00 0.00 O ATOM 154 CB LEU A 8 53.313 6.090 -2.995 1.00 0.00 C ATOM 155 CG LEU A 8 53.069 5.187 -1.743 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.639 3.777 -2.176 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.354 5.074 -0.903 1.00 0.00 C ATOM 0 H LEU A 8 53.557 7.305 -0.844 1.00 0.00 H new ATOM 0 HA LEU A 8 53.240 8.201 -3.442 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.847 5.639 -3.871 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.382 6.155 -3.200 1.00 0.00 H new ATOM 0 HG LEU A 8 52.280 5.646 -1.147 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.473 3.160 -1.293 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.717 3.839 -2.754 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.422 3.330 -2.789 1.00 0.00 H new ATOM 0 HD21 LEU A 8 54.167 4.442 -0.035 1.00 0.00 H new ATOM 0 HD22 LEU A 8 55.147 4.634 -1.508 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.660 6.066 -0.570 1.00 0.00 H new ATOM 169 N ARG A 9 50.563 6.403 -2.833 1.00 0.00 N ATOM 170 CA ARG A 9 49.126 6.296 -3.094 1.00 0.00 C ATOM 171 C ARG A 9 48.472 5.360 -2.081 1.00 0.00 C ATOM 172 O ARG A 9 47.351 4.897 -2.292 1.00 0.00 O ATOM 173 CB ARG A 9 48.879 5.751 -4.513 1.00 0.00 C ATOM 174 CG ARG A 9 49.188 6.822 -5.578 1.00 0.00 C ATOM 175 CD ARG A 9 48.203 8.008 -5.478 1.00 0.00 C ATOM 176 NE ARG A 9 47.990 8.584 -6.837 1.00 0.00 N ATOM 177 CZ ARG A 9 49.013 8.928 -7.570 1.00 0.00 C ATOM 178 NH1 ARG A 9 49.710 9.988 -7.262 1.00 0.00 N ATOM 179 NH2 ARG A 9 49.337 8.214 -8.613 1.00 0.00 N ATOM 0 H ARG A 9 50.987 5.555 -2.457 1.00 0.00 H new ATOM 0 HA ARG A 9 48.689 7.291 -3.005 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.503 4.873 -4.683 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.842 5.428 -4.607 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.209 7.182 -5.451 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.128 6.379 -6.572 1.00 0.00 H new ATOM 0 HD2 ARG A 9 47.254 7.674 -5.059 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.598 8.769 -4.805 1.00 0.00 H new ATOM 0 HE ARG A 9 47.043 8.709 -7.194 1.00 0.00 H new ATOM 0 HH11 ARG A 9 49.455 10.547 -6.448 1.00 0.00 H new ATOM 0 HH12 ARG A 9 50.510 10.257 -7.835 1.00 0.00 H new ATOM 0 HH21 ARG A 9 48.791 7.387 -8.855 1.00 0.00 H new ATOM 0 HH22 ARG A 9 50.137 8.483 -9.186 1.00 0.00 H new ATOM 193 N ARG A 10 49.168 5.083 -0.980 1.00 0.00 N ATOM 194 CA ARG A 10 48.617 4.199 0.044 1.00 0.00 C ATOM 195 C ARG A 10 47.192 4.637 0.394 1.00 0.00 C ATOM 196 O ARG A 10 46.222 4.145 -0.183 1.00 0.00 O ATOM 197 CB ARG A 10 49.513 4.214 1.305 1.00 0.00 C ATOM 198 CG ARG A 10 50.165 5.608 1.485 1.00 0.00 C ATOM 199 CD ARG A 10 50.496 5.849 2.964 1.00 0.00 C ATOM 200 NE ARG A 10 51.059 7.220 3.130 1.00 0.00 N ATOM 201 CZ ARG A 10 51.097 7.774 4.313 1.00 0.00 C ATOM 202 NH1 ARG A 10 50.785 9.032 4.454 1.00 0.00 N ATOM 203 NH2 ARG A 10 51.446 7.067 5.353 1.00 0.00 N ATOM 0 H ARG A 10 50.098 5.450 -0.776 1.00 0.00 H new ATOM 0 HA ARG A 10 48.588 3.181 -0.343 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.919 3.967 2.185 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.287 3.451 1.219 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.073 5.673 0.886 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.489 6.383 1.125 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.598 5.737 3.572 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.212 5.105 3.313 1.00 0.00 H new ATOM 0 HE ARG A 10 51.415 7.726 2.319 1.00 0.00 H new ATOM 0 HH11 ARG A 10 50.511 9.584 3.641 1.00 0.00 H new ATOM 0 HH12 ARG A 10 50.815 9.464 5.377 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.689 6.083 5.242 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.476 7.499 6.277 1.00 0.00 H new ATOM 217 N ILE A 11 47.077 5.574 1.331 1.00 0.00 N ATOM 218 CA ILE A 11 45.776 6.094 1.748 1.00 0.00 C ATOM 219 C ILE A 11 45.465 7.376 0.981 1.00 0.00 C ATOM 220 O ILE A 11 44.327 7.840 0.958 1.00 0.00 O ATOM 221 CB ILE A 11 45.774 6.398 3.263 1.00 0.00 C ATOM 222 CG1 ILE A 11 44.361 6.818 3.706 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.774 7.522 3.567 1.00 0.00 C ATOM 224 CD1 ILE A 11 44.289 6.903 5.233 1.00 0.00 C ATOM 0 H ILE A 11 47.871 5.990 1.818 1.00 0.00 H new ATOM 0 HA ILE A 11 45.018 5.340 1.535 1.00 0.00 H new ATOM 0 HB ILE A 11 46.068 5.503 3.811 1.00 0.00 H new ATOM 0 HG12 ILE A 11 44.107 7.783 3.268 1.00 0.00 H new ATOM 0 HG13 ILE A 11 43.628 6.099 3.340 1.00 0.00 H new ATOM 0 HG21 ILE A 11 46.770 7.733 4.636 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.774 7.212 3.262 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.490 8.420 3.018 1.00 0.00 H new ATOM 0 HD11 ILE A 11 43.285 7.201 5.534 1.00 0.00 H new ATOM 0 HD12 ILE A 11 44.523 5.929 5.663 1.00 0.00 H new ATOM 0 HD13 ILE A 11 45.008 7.640 5.591 1.00 0.00 H new ATOM 236 N GLY A 12 46.488 7.940 0.342 1.00 0.00 N ATOM 237 CA GLY A 12 46.305 9.157 -0.424 1.00 0.00 C ATOM 238 C GLY A 12 45.229 8.999 -1.473 1.00 0.00 C ATOM 239 O GLY A 12 44.440 9.912 -1.710 1.00 0.00 O ATOM 0 H GLY A 12 47.440 7.574 0.343 1.00 0.00 H new ATOM 0 HA2 GLY A 12 46.042 9.974 0.248 1.00 0.00 H new ATOM 0 HA3 GLY A 12 47.245 9.430 -0.904 1.00 0.00 H new ATOM 243 N LYS A 13 45.181 7.827 -2.092 1.00 0.00 N ATOM 244 CA LYS A 13 44.169 7.561 -3.106 1.00 0.00 C ATOM 245 C LYS A 13 42.789 7.899 -2.552 1.00 0.00 C ATOM 246 O LYS A 13 41.828 8.080 -3.299 1.00 0.00 O ATOM 247 CB LYS A 13 44.217 6.085 -3.503 1.00 0.00 C ATOM 248 CG LYS A 13 43.114 5.788 -4.522 1.00 0.00 C ATOM 249 CD LYS A 13 43.331 4.394 -5.123 1.00 0.00 C ATOM 250 CE LYS A 13 43.259 3.327 -4.021 1.00 0.00 C ATOM 251 NZ LYS A 13 42.992 1.998 -4.640 1.00 0.00 N ATOM 0 H LYS A 13 45.822 7.054 -1.913 1.00 0.00 H new ATOM 0 HA LYS A 13 44.365 8.177 -3.984 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.192 5.844 -3.927 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.089 5.457 -2.621 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.137 5.840 -4.041 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.121 6.540 -5.311 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.575 4.195 -5.882 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.300 4.350 -5.619 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.195 3.300 -3.463 1.00 0.00 H new ATOM 0 HE3 LYS A 13 42.471 3.575 -3.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 42.943 1.272 -3.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.088 2.030 -5.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 43.759 1.763 -5.302 1.00 0.00 H new ATOM 265 N GLY A 14 42.710 7.975 -1.224 1.00 0.00 N ATOM 266 CA GLY A 14 41.465 8.283 -0.538 1.00 0.00 C ATOM 267 C GLY A 14 41.336 9.757 -0.201 1.00 0.00 C ATOM 268 O GLY A 14 40.266 10.341 -0.374 1.00 0.00 O ATOM 0 H GLY A 14 43.504 7.825 -0.601 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.625 7.982 -1.164 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.405 7.697 0.379 1.00 0.00 H new ATOM 272 N VAL A 15 42.424 10.366 0.294 1.00 0.00 N ATOM 273 CA VAL A 15 42.404 11.791 0.665 1.00 0.00 C ATOM 274 C VAL A 15 43.193 12.635 -0.333 1.00 0.00 C ATOM 275 O VAL A 15 42.753 13.717 -0.720 1.00 0.00 O ATOM 276 CB VAL A 15 42.995 12.007 2.074 1.00 0.00 C ATOM 277 CG1 VAL A 15 42.060 11.389 3.116 1.00 0.00 C ATOM 278 CG2 VAL A 15 44.371 11.342 2.177 1.00 0.00 C ATOM 0 H VAL A 15 43.319 9.902 0.446 1.00 0.00 H new ATOM 0 HA VAL A 15 41.360 12.105 0.656 1.00 0.00 H new ATOM 0 HB VAL A 15 43.100 13.077 2.254 1.00 0.00 H new ATOM 0 HG11 VAL A 15 42.475 11.540 4.112 1.00 0.00 H new ATOM 0 HG12 VAL A 15 41.081 11.865 3.055 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.957 10.321 2.924 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.778 11.501 3.176 1.00 0.00 H new ATOM 0 HG22 VAL A 15 44.273 10.272 1.991 1.00 0.00 H new ATOM 0 HG23 VAL A 15 45.042 11.779 1.438 1.00 0.00 H new ATOM 288 N LYS A 16 44.356 12.144 -0.748 1.00 0.00 N ATOM 289 CA LYS A 16 45.180 12.881 -1.701 1.00 0.00 C ATOM 290 C LYS A 16 44.401 13.145 -2.984 1.00 0.00 C ATOM 291 O LYS A 16 44.567 14.187 -3.618 1.00 0.00 O ATOM 292 CB LYS A 16 46.455 12.097 -2.021 1.00 0.00 C ATOM 293 CG LYS A 16 47.444 13.007 -2.767 1.00 0.00 C ATOM 294 CD LYS A 16 48.750 12.238 -3.106 1.00 0.00 C ATOM 295 CE LYS A 16 48.685 11.658 -4.528 1.00 0.00 C ATOM 296 NZ LYS A 16 47.416 10.899 -4.706 1.00 0.00 N ATOM 0 H LYS A 16 44.746 11.251 -0.445 1.00 0.00 H new ATOM 0 HA LYS A 16 45.454 13.835 -1.251 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.908 11.727 -1.101 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.215 11.226 -2.631 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.985 13.376 -3.684 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.678 13.878 -2.154 1.00 0.00 H new ATOM 0 HD2 LYS A 16 49.605 12.908 -3.020 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.902 11.434 -2.386 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.744 12.462 -5.262 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.539 11.003 -4.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 47.400 10.466 -5.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 47.353 10.154 -3.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 46.608 11.546 -4.608 1.00 0.00 H new ATOM 310 N ILE A 17 43.543 12.200 -3.360 1.00 0.00 N ATOM 311 CA ILE A 17 42.737 12.352 -4.566 1.00 0.00 C ATOM 312 C ILE A 17 41.775 13.535 -4.406 1.00 0.00 C ATOM 313 O ILE A 17 40.996 13.846 -5.304 1.00 0.00 O ATOM 314 CB ILE A 17 41.945 11.049 -4.860 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.436 11.050 -6.314 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.758 10.917 -3.892 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.814 9.690 -6.655 1.00 0.00 C ATOM 0 H ILE A 17 43.389 11.329 -2.852 1.00 0.00 H new ATOM 0 HA ILE A 17 43.401 12.547 -5.408 1.00 0.00 H new ATOM 0 HB ILE A 17 42.613 10.199 -4.719 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.698 11.840 -6.449 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.259 11.263 -6.996 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.212 9.999 -4.109 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.126 10.886 -2.867 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.093 11.772 -4.013 1.00 0.00 H new ATOM 0 HD11 ILE A 17 40.457 9.701 -7.685 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.564 8.908 -6.539 1.00 0.00 H new ATOM 0 HD13 ILE A 17 39.978 9.494 -5.984 1.00 0.00 H new ATOM 329 N ILE A 18 41.847 14.189 -3.248 1.00 0.00 N ATOM 330 CA ILE A 18 40.989 15.336 -2.960 1.00 0.00 C ATOM 331 C ILE A 18 39.524 14.915 -2.939 1.00 0.00 C ATOM 332 O ILE A 18 38.874 14.835 -3.982 1.00 0.00 O ATOM 333 CB ILE A 18 41.177 16.458 -4.006 1.00 0.00 C ATOM 334 CG1 ILE A 18 42.678 16.686 -4.241 1.00 0.00 C ATOM 335 CG2 ILE A 18 40.533 17.755 -3.498 1.00 0.00 C ATOM 336 CD1 ILE A 18 42.888 17.859 -5.206 1.00 0.00 C ATOM 0 H ILE A 18 42.490 13.944 -2.495 1.00 0.00 H new ATOM 0 HA ILE A 18 41.276 15.718 -1.980 1.00 0.00 H new ATOM 0 HB ILE A 18 40.700 16.165 -4.941 1.00 0.00 H new ATOM 0 HG12 ILE A 18 43.175 16.891 -3.293 1.00 0.00 H new ATOM 0 HG13 ILE A 18 43.131 15.783 -4.650 1.00 0.00 H new ATOM 0 HG21 ILE A 18 40.668 18.543 -4.239 1.00 0.00 H new ATOM 0 HG22 ILE A 18 39.468 17.592 -3.332 1.00 0.00 H new ATOM 0 HG23 ILE A 18 41.005 18.053 -2.562 1.00 0.00 H new ATOM 0 HD11 ILE A 18 43.955 18.012 -5.366 1.00 0.00 H new ATOM 0 HD12 ILE A 18 42.407 17.637 -6.158 1.00 0.00 H new ATOM 0 HD13 ILE A 18 42.451 18.763 -4.781 1.00 0.00 H new ATOM 348 N GLY A 19 39.011 14.648 -1.740 1.00 0.00 N ATOM 349 CA GLY A 19 37.626 14.238 -1.583 1.00 0.00 C ATOM 350 C GLY A 19 37.155 14.391 -0.151 1.00 0.00 C ATOM 351 O GLY A 19 36.049 13.978 0.197 1.00 0.00 O ATOM 0 H GLY A 19 39.536 14.709 -0.868 1.00 0.00 H new ATOM 0 HA2 GLY A 19 36.993 14.835 -2.240 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.517 13.199 -1.893 1.00 0.00 H new ATOM 355 N GLY A 20 38.002 14.988 0.680 1.00 0.00 N ATOM 356 CA GLY A 20 37.665 15.192 2.077 1.00 0.00 C ATOM 357 C GLY A 20 38.785 15.884 2.830 1.00 0.00 C ATOM 358 O GLY A 20 39.419 16.804 2.314 1.00 0.00 O ATOM 0 H GLY A 20 38.922 15.336 0.409 1.00 0.00 H new ATOM 0 HA2 GLY A 20 36.756 15.789 2.148 1.00 0.00 H new ATOM 0 HA3 GLY A 20 37.453 14.230 2.544 1.00 0.00 H new ATOM 362 N ALA A 21 39.030 15.437 4.059 1.00 0.00 N ATOM 363 CA ALA A 21 40.084 16.024 4.878 1.00 0.00 C ATOM 364 C ALA A 21 39.938 17.542 4.931 1.00 0.00 C ATOM 365 O ALA A 21 39.249 18.078 5.799 1.00 0.00 O ATOM 366 CB ALA A 21 41.445 15.654 4.308 1.00 0.00 C ATOM 0 H ALA A 21 38.517 14.677 4.506 1.00 0.00 H new ATOM 0 HA ALA A 21 39.998 15.632 5.891 1.00 0.00 H new ATOM 0 HB1 ALA A 21 42.229 16.095 4.923 1.00 0.00 H new ATOM 0 HB2 ALA A 21 41.555 14.570 4.303 1.00 0.00 H new ATOM 0 HB3 ALA A 21 41.528 16.032 3.289 1.00 0.00 H new ATOM 372 N ALA A 22 40.590 18.227 3.997 1.00 0.00 N ATOM 373 CA ALA A 22 40.525 19.683 3.947 1.00 0.00 C ATOM 374 C ALA A 22 39.132 20.141 3.526 1.00 0.00 C ATOM 375 O ALA A 22 38.590 21.099 4.077 1.00 0.00 O ATOM 376 CB ALA A 22 41.562 20.213 2.968 1.00 0.00 C ATOM 0 H ALA A 22 41.165 17.801 3.270 1.00 0.00 H new ATOM 0 HA ALA A 22 40.735 20.076 4.942 1.00 0.00 H new ATOM 0 HB1 ALA A 22 41.509 21.301 2.935 1.00 0.00 H new ATOM 0 HB2 ALA A 22 42.557 19.908 3.292 1.00 0.00 H new ATOM 0 HB3 ALA A 22 41.364 19.810 1.975 1.00 0.00 H new ATOM 382 N LEU A 23 38.558 19.446 2.547 1.00 0.00 N ATOM 383 CA LEU A 23 37.225 19.784 2.054 1.00 0.00 C ATOM 384 C LEU A 23 36.157 19.249 3.004 1.00 0.00 C ATOM 385 O LEU A 23 35.387 18.357 2.650 1.00 0.00 O ATOM 386 CB LEU A 23 37.021 19.181 0.656 1.00 0.00 C ATOM 387 CG LEU A 23 35.747 19.763 -0.010 1.00 0.00 C ATOM 388 CD1 LEU A 23 36.052 21.112 -0.681 1.00 0.00 C ATOM 389 CD2 LEU A 23 35.235 18.790 -1.081 1.00 0.00 C ATOM 0 H LEU A 23 38.992 18.649 2.081 1.00 0.00 H new ATOM 0 HA LEU A 23 37.136 20.869 1.999 1.00 0.00 H new ATOM 0 HB2 LEU A 23 37.891 19.390 0.034 1.00 0.00 H new ATOM 0 HB3 LEU A 23 36.936 18.097 0.731 1.00 0.00 H new ATOM 0 HG LEU A 23 34.993 19.908 0.764 1.00 0.00 H new ATOM 0 HD11 LEU A 23 35.145 21.502 -1.142 1.00 0.00 H new ATOM 0 HD12 LEU A 23 36.411 21.818 0.068 1.00 0.00 H new ATOM 0 HD13 LEU A 23 36.817 20.974 -1.445 1.00 0.00 H new ATOM 0 HD21 LEU A 23 34.340 19.201 -1.548 1.00 0.00 H new ATOM 0 HD22 LEU A 23 36.005 18.645 -1.839 1.00 0.00 H new ATOM 0 HD23 LEU A 23 34.996 17.832 -0.618 1.00 0.00 H new ATOM 401 N ASP A 24 36.119 19.802 4.213 1.00 0.00 N ATOM 402 CA ASP A 24 35.142 19.373 5.207 1.00 0.00 C ATOM 403 C ASP A 24 35.100 20.356 6.371 1.00 0.00 C ATOM 404 O ASP A 24 34.278 20.225 7.278 1.00 0.00 O ATOM 405 CB ASP A 24 35.500 17.978 5.724 1.00 0.00 C ATOM 406 CG ASP A 24 34.350 17.436 6.574 1.00 0.00 C ATOM 407 OD1 ASP A 24 33.607 16.608 6.071 1.00 0.00 O ATOM 408 OD2 ASP A 24 34.231 17.856 7.713 1.00 0.00 O ATOM 0 H ASP A 24 36.748 20.542 4.526 1.00 0.00 H new ATOM 0 HA ASP A 24 34.159 19.342 4.736 1.00 0.00 H new ATOM 0 HB2 ASP A 24 35.694 17.308 4.887 1.00 0.00 H new ATOM 0 HB3 ASP A 24 36.414 18.022 6.316 1.00 0.00 H new ATOM 413 N HIS A 25 35.994 21.339 6.339 1.00 0.00 N ATOM 414 CA HIS A 25 36.051 22.338 7.401 1.00 0.00 C ATOM 415 C HIS A 25 34.853 23.280 7.320 1.00 0.00 C ATOM 416 O HIS A 25 34.799 24.290 8.021 1.00 0.00 O ATOM 417 CB HIS A 25 37.347 23.144 7.292 1.00 0.00 C ATOM 418 CG HIS A 25 37.371 23.887 5.984 1.00 0.00 C ATOM 419 ND1 HIS A 25 37.137 23.257 4.772 1.00 0.00 N ATOM 420 CD2 HIS A 25 37.601 25.207 5.683 1.00 0.00 C ATOM 421 CE1 HIS A 25 37.230 24.190 3.806 1.00 0.00 C ATOM 422 NE2 HIS A 25 37.511 25.396 4.307 1.00 0.00 N ATOM 0 H HIS A 25 36.683 21.465 5.597 1.00 0.00 H new ATOM 0 HA HIS A 25 36.025 21.821 8.360 1.00 0.00 H new ATOM 0 HB2 HIS A 25 37.421 23.846 8.122 1.00 0.00 H new ATOM 0 HB3 HIS A 25 38.208 22.479 7.360 1.00 0.00 H new ATOM 0 HD2 HIS A 25 37.819 25.981 6.404 1.00 0.00 H new ATOM 0 HE1 HIS A 25 37.094 23.988 2.754 1.00 0.00 H new ATOM 0 HE2 HIS A 25 37.633 26.268 3.792 1.00 0.00 H new ATOM 430 N LEU A 26 33.894 22.941 6.464 1.00 0.00 N ATOM 431 CA LEU A 26 32.699 23.765 6.304 1.00 0.00 C ATOM 432 C LEU A 26 31.768 23.579 7.501 1.00 0.00 C ATOM 433 O LEU A 26 31.331 24.552 8.117 1.00 0.00 O ATOM 434 CB LEU A 26 31.967 23.379 5.006 1.00 0.00 C ATOM 435 CG LEU A 26 32.678 23.991 3.790 1.00 0.00 C ATOM 436 CD1 LEU A 26 34.161 23.595 3.795 1.00 0.00 C ATOM 437 CD2 LEU A 26 32.012 23.479 2.510 1.00 0.00 C ATOM 0 H LEU A 26 33.919 22.109 5.875 1.00 0.00 H new ATOM 0 HA LEU A 26 32.997 24.812 6.248 1.00 0.00 H new ATOM 0 HB2 LEU A 26 31.934 22.294 4.908 1.00 0.00 H new ATOM 0 HB3 LEU A 26 30.935 23.727 5.045 1.00 0.00 H new ATOM 0 HG LEU A 26 32.603 25.078 3.835 1.00 0.00 H new ATOM 0 HD11 LEU A 26 34.658 24.033 2.929 1.00 0.00 H new ATOM 0 HD12 LEU A 26 34.632 23.961 4.707 1.00 0.00 H new ATOM 0 HD13 LEU A 26 34.248 22.509 3.752 1.00 0.00 H new ATOM 0 HD21 LEU A 26 32.512 23.910 1.642 1.00 0.00 H new ATOM 0 HD22 LEU A 26 32.088 22.392 2.470 1.00 0.00 H new ATOM 0 HD23 LEU A 26 30.962 23.770 2.505 1.00 0.00 H new TER 449 LEU A 26