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+ 168:sc= 0.43 (180deg=0.331) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 62.193 1.968 -3.071 1.00 0.00 N ATOM 2 CA GLY A 1 60.943 1.580 -2.441 1.00 0.00 C ATOM 3 C GLY A 1 60.181 2.777 -1.910 1.00 0.00 C ATOM 4 O GLY A 1 59.132 3.143 -2.440 1.00 0.00 O ATOM 0 H1 GLY A 1 62.683 1.120 -3.421 1.00 0.00 H new ATOM 0 H2 GLY A 1 61.997 2.607 -3.867 1.00 0.00 H new ATOM 0 H3 GLY A 1 62.795 2.455 -2.377 1.00 0.00 H new ATOM 0 HA2 GLY A 1 60.324 1.046 -3.162 1.00 0.00 H new ATOM 0 HA3 GLY A 1 61.148 0.889 -1.624 1.00 0.00 H new ATOM 10 N ARG A 2 60.712 3.391 -0.856 1.00 0.00 N ATOM 11 CA ARG A 2 60.071 4.556 -0.255 1.00 0.00 C ATOM 12 C ARG A 2 60.312 5.798 -1.109 1.00 0.00 C ATOM 13 O ARG A 2 61.350 6.449 -0.996 1.00 0.00 O ATOM 14 CB ARG A 2 60.622 4.790 1.155 1.00 0.00 C ATOM 15 CG ARG A 2 60.640 3.469 1.936 1.00 0.00 C ATOM 16 CD ARG A 2 59.221 2.897 2.043 1.00 0.00 C ATOM 17 NE ARG A 2 59.172 1.906 3.153 1.00 0.00 N ATOM 18 CZ ARG A 2 59.997 0.895 3.164 1.00 0.00 C ATOM 19 NH1 ARG A 2 61.063 0.932 3.914 1.00 0.00 N ATOM 20 NH2 ARG A 2 59.756 -0.152 2.422 1.00 0.00 N ATOM 0 H ARG A 2 61.579 3.103 -0.403 1.00 0.00 H new ATOM 0 HA ARG A 2 58.999 4.368 -0.198 1.00 0.00 H new ATOM 0 HB2 ARG A 2 61.630 5.202 1.097 1.00 0.00 H new ATOM 0 HB3 ARG A 2 60.008 5.523 1.678 1.00 0.00 H new ATOM 0 HG2 ARG A 2 61.292 2.752 1.437 1.00 0.00 H new ATOM 0 HG3 ARG A 2 61.050 3.633 2.933 1.00 0.00 H new ATOM 0 HD2 ARG A 2 58.506 3.699 2.225 1.00 0.00 H new ATOM 0 HD3 ARG A 2 58.936 2.423 1.104 1.00 0.00 H new ATOM 0 HE ARG A 2 58.493 2.017 3.906 1.00 0.00 H new ATOM 0 HH11 ARG A 2 61.252 1.751 4.492 1.00 0.00 H new ATOM 0 HH12 ARG A 2 61.708 0.142 3.923 1.00 0.00 H new ATOM 0 HH21 ARG A 2 58.923 -0.180 1.834 1.00 0.00 H new ATOM 0 HH22 ARG A 2 60.401 -0.942 2.430 1.00 0.00 H new ATOM 34 N ARG A 3 59.345 6.118 -1.964 1.00 0.00 N ATOM 35 CA ARG A 3 59.463 7.283 -2.834 1.00 0.00 C ATOM 36 C ARG A 3 59.266 8.572 -2.039 1.00 0.00 C ATOM 37 O ARG A 3 60.226 9.286 -1.752 1.00 0.00 O ATOM 38 CB ARG A 3 58.421 7.204 -3.954 1.00 0.00 C ATOM 39 CG ARG A 3 58.677 8.316 -4.975 1.00 0.00 C ATOM 40 CD ARG A 3 57.650 8.217 -6.105 1.00 0.00 C ATOM 41 NE ARG A 3 57.905 9.295 -7.103 1.00 0.00 N ATOM 42 CZ ARG A 3 58.963 9.239 -7.865 1.00 0.00 C ATOM 43 NH1 ARG A 3 58.855 8.844 -9.104 1.00 0.00 N ATOM 44 NH2 ARG A 3 60.129 9.581 -7.387 1.00 0.00 N ATOM 0 H ARG A 3 58.478 5.592 -2.073 1.00 0.00 H new ATOM 0 HA ARG A 3 60.463 7.290 -3.267 1.00 0.00 H new ATOM 0 HB2 ARG A 3 58.470 6.231 -4.442 1.00 0.00 H new ATOM 0 HB3 ARG A 3 57.418 7.302 -3.539 1.00 0.00 H new ATOM 0 HG2 ARG A 3 58.609 9.291 -4.492 1.00 0.00 H new ATOM 0 HG3 ARG A 3 59.686 8.229 -5.378 1.00 0.00 H new ATOM 0 HD2 ARG A 3 57.714 7.240 -6.584 1.00 0.00 H new ATOM 0 HD3 ARG A 3 56.641 8.310 -5.703 1.00 0.00 H new ATOM 0 HE ARG A 3 57.254 10.075 -7.190 1.00 0.00 H new ATOM 0 HH11 ARG A 3 57.943 8.579 -9.477 1.00 0.00 H new ATOM 0 HH12 ARG A 3 59.682 8.800 -9.699 1.00 0.00 H new ATOM 0 HH21 ARG A 3 60.212 9.891 -6.419 1.00 0.00 H new ATOM 0 HH22 ARG A 3 60.957 9.538 -7.982 1.00 0.00 H new ATOM 58 N LYS A 4 58.013 8.863 -1.688 1.00 0.00 N ATOM 59 CA LYS A 4 57.688 10.072 -0.927 1.00 0.00 C ATOM 60 C LYS A 4 57.667 9.779 0.570 1.00 0.00 C ATOM 61 O LYS A 4 56.952 10.433 1.330 1.00 0.00 O ATOM 62 CB LYS A 4 56.318 10.600 -1.360 1.00 0.00 C ATOM 63 CG LYS A 4 56.346 10.919 -2.856 1.00 0.00 C ATOM 64 CD LYS A 4 54.999 11.513 -3.277 1.00 0.00 C ATOM 65 CE LYS A 4 55.036 11.852 -4.768 1.00 0.00 C ATOM 66 NZ LYS A 4 53.685 12.304 -5.208 1.00 0.00 N ATOM 0 H LYS A 4 57.208 8.280 -1.917 1.00 0.00 H new ATOM 0 HA LYS A 4 58.454 10.822 -1.127 1.00 0.00 H new ATOM 0 HB2 LYS A 4 55.547 9.859 -1.149 1.00 0.00 H new ATOM 0 HB3 LYS A 4 56.064 11.494 -0.791 1.00 0.00 H new ATOM 0 HG2 LYS A 4 57.150 11.623 -3.074 1.00 0.00 H new ATOM 0 HG3 LYS A 4 56.551 10.014 -3.428 1.00 0.00 H new ATOM 0 HD2 LYS A 4 54.197 10.803 -3.074 1.00 0.00 H new ATOM 0 HD3 LYS A 4 54.786 12.409 -2.694 1.00 0.00 H new ATOM 0 HE2 LYS A 4 55.772 12.634 -4.956 1.00 0.00 H new ATOM 0 HE3 LYS A 4 55.344 10.979 -5.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 53.709 12.535 -6.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 52.994 11.545 -5.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 53.408 13.148 -4.667 1.00 0.00 H new ATOM 80 N ARG A 5 58.456 8.795 0.989 1.00 0.00 N ATOM 81 CA ARG A 5 58.520 8.429 2.400 1.00 0.00 C ATOM 82 C ARG A 5 57.132 8.083 2.929 1.00 0.00 C ATOM 83 O ARG A 5 56.513 8.874 3.642 1.00 0.00 O ATOM 84 CB ARG A 5 59.107 9.582 3.217 1.00 0.00 C ATOM 85 CG ARG A 5 60.418 10.060 2.578 1.00 0.00 C ATOM 86 CD ARG A 5 61.457 8.928 2.583 1.00 0.00 C ATOM 87 NE ARG A 5 62.822 9.512 2.458 1.00 0.00 N ATOM 88 CZ ARG A 5 63.184 10.091 1.346 1.00 0.00 C ATOM 89 NH1 ARG A 5 63.553 11.341 1.353 1.00 0.00 N ATOM 90 NH2 ARG A 5 63.178 9.418 0.229 1.00 0.00 N ATOM 0 H ARG A 5 59.055 8.241 0.378 1.00 0.00 H new ATOM 0 HA ARG A 5 59.162 7.554 2.497 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.394 10.405 3.265 1.00 0.00 H new ATOM 0 HB3 ARG A 5 59.289 9.258 4.242 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.233 10.389 1.555 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.805 10.920 3.125 1.00 0.00 H new ATOM 0 HD2 ARG A 5 61.379 8.351 3.505 1.00 0.00 H new ATOM 0 HD3 ARG A 5 61.266 8.240 1.759 1.00 0.00 H new ATOM 0 HE ARG A 5 63.473 9.459 3.241 1.00 0.00 H new ATOM 0 HH11 ARG A 5 63.559 11.866 2.227 1.00 0.00 H new ATOM 0 HH12 ARG A 5 63.836 11.794 0.484 1.00 0.00 H new ATOM 0 HH21 ARG A 5 62.890 8.439 0.225 1.00 0.00 H new ATOM 0 HH22 ARG A 5 63.461 9.870 -0.640 1.00 0.00 H new ATOM 104 N LYS A 6 56.649 6.895 2.577 1.00 0.00 N ATOM 105 CA LYS A 6 55.333 6.449 3.023 1.00 0.00 C ATOM 106 C LYS A 6 54.282 7.527 2.776 1.00 0.00 C ATOM 107 O LYS A 6 53.712 8.079 3.718 1.00 0.00 O ATOM 108 CB LYS A 6 55.377 6.108 4.514 1.00 0.00 C ATOM 109 CG LYS A 6 56.498 5.100 4.775 1.00 0.00 C ATOM 110 CD LYS A 6 56.500 4.710 6.253 1.00 0.00 C ATOM 111 CE LYS A 6 57.618 3.697 6.512 1.00 0.00 C ATOM 112 NZ LYS A 6 57.739 3.453 7.977 1.00 0.00 N ATOM 0 H LYS A 6 57.146 6.227 1.988 1.00 0.00 H new ATOM 0 HA LYS A 6 55.061 5.561 2.453 1.00 0.00 H new ATOM 0 HB2 LYS A 6 55.543 7.012 5.100 1.00 0.00 H new ATOM 0 HB3 LYS A 6 54.420 5.694 4.831 1.00 0.00 H new ATOM 0 HG2 LYS A 6 56.357 4.215 4.155 1.00 0.00 H new ATOM 0 HG3 LYS A 6 57.461 5.532 4.501 1.00 0.00 H new ATOM 0 HD2 LYS A 6 56.645 5.594 6.873 1.00 0.00 H new ATOM 0 HD3 LYS A 6 55.536 4.282 6.529 1.00 0.00 H new ATOM 0 HE2 LYS A 6 57.404 2.762 5.994 1.00 0.00 H new ATOM 0 HE3 LYS A 6 58.562 4.072 6.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 58.499 2.765 8.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 57.962 4.346 8.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 56.840 3.077 8.342 1.00 0.00 H new ATOM 126 N TRP A 7 54.030 7.821 1.506 1.00 0.00 N ATOM 127 CA TRP A 7 53.043 8.833 1.147 1.00 0.00 C ATOM 128 C TRP A 7 52.785 8.816 -0.355 1.00 0.00 C ATOM 129 O TRP A 7 52.220 9.760 -0.909 1.00 0.00 O ATOM 130 CB TRP A 7 53.538 10.221 1.570 1.00 0.00 C ATOM 131 CG TRP A 7 52.417 11.209 1.477 1.00 0.00 C ATOM 132 CD1 TRP A 7 52.350 12.230 0.590 1.00 0.00 C ATOM 133 CD2 TRP A 7 51.206 11.286 2.283 1.00 0.00 C ATOM 134 NE1 TRP A 7 51.175 12.932 0.798 1.00 0.00 N ATOM 135 CE2 TRP A 7 50.432 12.392 1.829 1.00 0.00 C ATOM 136 CE3 TRP A 7 50.702 10.511 3.359 1.00 0.00 C ATOM 137 CZ2 TRP A 7 49.200 12.721 2.421 1.00 0.00 C ATOM 138 CZ3 TRP A 7 49.462 10.837 3.958 1.00 0.00 C ATOM 139 CH2 TRP A 7 48.713 11.940 3.488 1.00 0.00 C ATOM 0 H TRP A 7 54.492 7.377 0.712 1.00 0.00 H new ATOM 0 HA TRP A 7 52.112 8.608 1.667 1.00 0.00 H new ATOM 0 HB2 TRP A 7 53.920 10.186 2.590 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.364 10.533 0.931 1.00 0.00 H new ATOM 0 HD1 TRP A 7 53.093 12.460 -0.159 1.00 0.00 H new ATOM 0 HE1 TRP A 7 50.893 13.748 0.256 1.00 0.00 H new ATOM 0 HE3 TRP A 7 51.268 9.667 3.723 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 48.631 13.566 2.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 49.087 10.241 4.777 1.00 0.00 H new ATOM 0 HH2 TRP A 7 47.767 12.184 3.947 1.00 0.00 H new ATOM 150 N LEU A 8 53.205 7.738 -1.011 1.00 0.00 N ATOM 151 CA LEU A 8 53.017 7.605 -2.454 1.00 0.00 C ATOM 152 C LEU A 8 51.561 7.903 -2.822 1.00 0.00 C ATOM 153 O LEU A 8 51.259 8.931 -3.428 1.00 0.00 O ATOM 154 CB LEU A 8 53.419 6.178 -2.938 1.00 0.00 C ATOM 155 CG LEU A 8 54.368 5.495 -1.919 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.552 4.808 -0.805 1.00 0.00 C ATOM 157 CD2 LEU A 8 55.227 4.439 -2.635 1.00 0.00 C ATOM 0 H LEU A 8 53.675 6.947 -0.570 1.00 0.00 H new ATOM 0 HA LEU A 8 53.664 8.326 -2.954 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.525 5.570 -3.072 1.00 0.00 H new ATOM 0 HB3 LEU A 8 53.909 6.244 -3.910 1.00 0.00 H new ATOM 0 HG LEU A 8 55.010 6.257 -1.478 1.00 0.00 H new ATOM 0 HD11 LEU A 8 54.231 4.333 -0.097 1.00 0.00 H new ATOM 0 HD12 LEU A 8 52.948 5.552 -0.285 1.00 0.00 H new ATOM 0 HD13 LEU A 8 52.900 4.053 -1.244 1.00 0.00 H new ATOM 0 HD21 LEU A 8 55.892 3.962 -1.915 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.579 3.687 -3.084 1.00 0.00 H new ATOM 0 HD23 LEU A 8 55.820 4.919 -3.414 1.00 0.00 H new ATOM 169 N ARG A 9 50.668 6.994 -2.444 1.00 0.00 N ATOM 170 CA ARG A 9 49.248 7.162 -2.729 1.00 0.00 C ATOM 171 C ARG A 9 48.432 6.124 -1.963 1.00 0.00 C ATOM 172 O ARG A 9 47.300 5.812 -2.335 1.00 0.00 O ATOM 173 CB ARG A 9 48.988 7.043 -4.243 1.00 0.00 C ATOM 174 CG ARG A 9 49.865 5.937 -4.854 1.00 0.00 C ATOM 175 CD ARG A 9 49.576 4.589 -4.180 1.00 0.00 C ATOM 176 NE ARG A 9 50.057 3.487 -5.062 1.00 0.00 N ATOM 177 CZ ARG A 9 49.837 2.244 -4.730 1.00 0.00 C ATOM 178 NH1 ARG A 9 49.247 1.439 -5.571 1.00 0.00 N ATOM 179 NH2 ARG A 9 50.208 1.806 -3.558 1.00 0.00 N ATOM 0 H ARG A 9 50.901 6.137 -1.942 1.00 0.00 H new ATOM 0 HA ARG A 9 48.940 8.156 -2.404 1.00 0.00 H new ATOM 0 HB2 ARG A 9 47.936 6.821 -4.421 1.00 0.00 H new ATOM 0 HB3 ARG A 9 49.200 7.995 -4.730 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.674 5.863 -5.925 1.00 0.00 H new ATOM 0 HG3 ARG A 9 50.918 6.192 -4.734 1.00 0.00 H new ATOM 0 HD2 ARG A 9 50.073 4.539 -3.211 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.507 4.483 -3.995 1.00 0.00 H new ATOM 0 HE ARG A 9 50.557 3.704 -5.924 1.00 0.00 H new ATOM 0 HH11 ARG A 9 48.958 1.781 -6.487 1.00 0.00 H new ATOM 0 HH12 ARG A 9 49.075 0.468 -5.312 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.670 2.435 -2.901 1.00 0.00 H new ATOM 0 HH22 ARG A 9 50.036 0.835 -3.299 1.00 0.00 H new ATOM 193 N ARG A 10 49.017 5.595 -0.890 1.00 0.00 N ATOM 194 CA ARG A 10 48.338 4.591 -0.067 1.00 0.00 C ATOM 195 C ARG A 10 46.870 4.979 0.153 1.00 0.00 C ATOM 196 O ARG A 10 46.001 4.612 -0.637 1.00 0.00 O ATOM 197 CB ARG A 10 49.071 4.428 1.287 1.00 0.00 C ATOM 198 CG ARG A 10 49.743 5.750 1.686 1.00 0.00 C ATOM 199 CD ARG A 10 50.200 5.676 3.145 1.00 0.00 C ATOM 200 NE ARG A 10 51.237 4.614 3.287 1.00 0.00 N ATOM 201 CZ ARG A 10 51.559 4.170 4.472 1.00 0.00 C ATOM 202 NH1 ARG A 10 52.529 3.306 4.604 1.00 0.00 N ATOM 203 NH2 ARG A 10 50.911 4.587 5.525 1.00 0.00 N ATOM 0 H ARG A 10 49.954 5.842 -0.570 1.00 0.00 H new ATOM 0 HA ARG A 10 48.361 3.635 -0.590 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.363 4.124 2.058 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.819 3.639 1.212 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.596 5.946 1.037 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.046 6.578 1.555 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.604 6.638 3.460 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.351 5.459 3.793 1.00 0.00 H new ATOM 0 HE ARG A 10 51.695 4.234 2.458 1.00 0.00 H new ATOM 0 HH11 ARG A 10 53.035 2.978 3.781 1.00 0.00 H new ATOM 0 HH12 ARG A 10 52.781 2.959 5.530 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.152 5.261 5.423 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.164 4.239 6.450 1.00 0.00 H new ATOM 217 N ILE A 11 46.601 5.729 1.223 1.00 0.00 N ATOM 218 CA ILE A 11 45.235 6.167 1.526 1.00 0.00 C ATOM 219 C ILE A 11 44.999 7.572 0.971 1.00 0.00 C ATOM 220 O ILE A 11 43.913 8.133 1.117 1.00 0.00 O ATOM 221 CB ILE A 11 44.970 6.164 3.060 1.00 0.00 C ATOM 222 CG1 ILE A 11 46.238 6.588 3.815 1.00 0.00 C ATOM 223 CG2 ILE A 11 44.576 4.755 3.518 1.00 0.00 C ATOM 224 CD1 ILE A 11 46.695 7.978 3.357 1.00 0.00 C ATOM 0 H ILE A 11 47.304 6.045 1.891 1.00 0.00 H new ATOM 0 HA ILE A 11 44.546 5.466 1.054 1.00 0.00 H new ATOM 0 HB ILE A 11 44.162 6.864 3.273 1.00 0.00 H new ATOM 0 HG12 ILE A 11 46.044 6.597 4.888 1.00 0.00 H new ATOM 0 HG13 ILE A 11 47.032 5.862 3.641 1.00 0.00 H new ATOM 0 HG21 ILE A 11 44.392 4.760 4.592 1.00 0.00 H new ATOM 0 HG22 ILE A 11 43.671 4.442 2.996 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.384 4.060 3.291 1.00 0.00 H new ATOM 0 HD11 ILE A 11 47.595 8.263 3.902 1.00 0.00 H new ATOM 0 HD12 ILE A 11 46.909 7.957 2.289 1.00 0.00 H new ATOM 0 HD13 ILE A 11 45.906 8.704 3.554 1.00 0.00 H new ATOM 236 N GLY A 12 46.019 8.131 0.324 1.00 0.00 N ATOM 237 CA GLY A 12 45.899 9.456 -0.254 1.00 0.00 C ATOM 238 C GLY A 12 45.012 9.438 -1.478 1.00 0.00 C ATOM 239 O GLY A 12 44.253 10.372 -1.724 1.00 0.00 O ATOM 0 H GLY A 12 46.928 7.687 0.190 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.489 10.143 0.486 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.887 9.830 -0.523 1.00 0.00 H new ATOM 243 N LYS A 13 45.095 8.355 -2.238 1.00 0.00 N ATOM 244 CA LYS A 13 44.272 8.214 -3.428 1.00 0.00 C ATOM 245 C LYS A 13 42.805 8.366 -3.044 1.00 0.00 C ATOM 246 O LYS A 13 41.930 8.494 -3.900 1.00 0.00 O ATOM 247 CB LYS A 13 44.521 6.834 -4.062 1.00 0.00 C ATOM 248 CG LYS A 13 43.575 6.592 -5.275 1.00 0.00 C ATOM 249 CD LYS A 13 42.369 5.709 -4.877 1.00 0.00 C ATOM 250 CE LYS A 13 42.790 4.235 -4.721 1.00 0.00 C ATOM 251 NZ LYS A 13 41.585 3.367 -4.848 1.00 0.00 N ATOM 0 H LYS A 13 45.718 7.569 -2.053 1.00 0.00 H new ATOM 0 HA LYS A 13 44.531 8.985 -4.154 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.559 6.762 -4.387 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.366 6.055 -3.316 1.00 0.00 H new ATOM 0 HG2 LYS A 13 43.218 7.548 -5.658 1.00 0.00 H new ATOM 0 HG3 LYS A 13 44.129 6.113 -6.082 1.00 0.00 H new ATOM 0 HD2 LYS A 13 41.943 6.070 -3.941 1.00 0.00 H new ATOM 0 HD3 LYS A 13 41.589 5.790 -5.634 1.00 0.00 H new ATOM 0 HE2 LYS A 13 43.525 3.971 -5.482 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.264 4.080 -3.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 41.863 2.370 -4.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 40.899 3.615 -4.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 41.151 3.509 -5.783 1.00 0.00 H new ATOM 265 N GLY A 14 42.547 8.351 -1.735 1.00 0.00 N ATOM 266 CA GLY A 14 41.194 8.482 -1.211 1.00 0.00 C ATOM 267 C GLY A 14 40.891 9.893 -0.740 1.00 0.00 C ATOM 268 O GLY A 14 39.789 10.397 -0.957 1.00 0.00 O ATOM 0 H GLY A 14 43.265 8.249 -1.018 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.479 8.198 -1.983 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.060 7.788 -0.381 1.00 0.00 H new ATOM 272 N VAL A 15 41.867 10.532 -0.081 1.00 0.00 N ATOM 273 CA VAL A 15 41.685 11.899 0.434 1.00 0.00 C ATOM 274 C VAL A 15 42.589 12.890 -0.297 1.00 0.00 C ATOM 275 O VAL A 15 42.179 14.010 -0.593 1.00 0.00 O ATOM 276 CB VAL A 15 42.002 11.966 1.941 1.00 0.00 C ATOM 277 CG1 VAL A 15 40.968 11.148 2.715 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.397 11.393 2.205 1.00 0.00 C ATOM 0 H VAL A 15 42.785 10.129 0.108 1.00 0.00 H new ATOM 0 HA VAL A 15 40.642 12.167 0.265 1.00 0.00 H new ATOM 0 HB VAL A 15 41.970 13.006 2.267 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.191 11.195 3.781 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.973 11.555 2.534 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.002 10.111 2.382 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.615 11.443 3.272 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.432 10.354 1.876 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.139 11.973 1.655 1.00 0.00 H new ATOM 288 N LYS A 16 43.818 12.478 -0.582 1.00 0.00 N ATOM 289 CA LYS A 16 44.761 13.353 -1.273 1.00 0.00 C ATOM 290 C LYS A 16 44.361 13.545 -2.735 1.00 0.00 C ATOM 291 O LYS A 16 44.743 14.531 -3.366 1.00 0.00 O ATOM 292 CB LYS A 16 46.171 12.765 -1.205 1.00 0.00 C ATOM 293 CG LYS A 16 47.165 13.746 -1.835 1.00 0.00 C ATOM 294 CD LYS A 16 48.602 13.296 -1.542 1.00 0.00 C ATOM 295 CE LYS A 16 48.906 11.974 -2.262 1.00 0.00 C ATOM 296 NZ LYS A 16 50.381 11.779 -2.333 1.00 0.00 N ATOM 0 H LYS A 16 44.184 11.555 -0.349 1.00 0.00 H new ATOM 0 HA LYS A 16 44.745 14.323 -0.776 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.445 12.569 -0.168 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.204 11.810 -1.730 1.00 0.00 H new ATOM 0 HG2 LYS A 16 47.004 13.799 -2.912 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.001 14.748 -1.439 1.00 0.00 H new ATOM 0 HD2 LYS A 16 49.304 14.064 -1.867 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.739 13.172 -0.468 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.443 11.143 -1.731 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.481 11.987 -3.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.588 10.805 -2.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 50.787 12.445 -3.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.799 11.951 -1.396 1.00 0.00 H new ATOM 310 N ILE A 17 43.602 12.595 -3.273 1.00 0.00 N ATOM 311 CA ILE A 17 43.174 12.672 -4.665 1.00 0.00 C ATOM 312 C ILE A 17 42.413 13.971 -4.943 1.00 0.00 C ATOM 313 O ILE A 17 42.652 14.629 -5.954 1.00 0.00 O ATOM 314 CB ILE A 17 42.278 11.472 -5.035 1.00 0.00 C ATOM 315 CG1 ILE A 17 42.023 11.478 -6.549 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.946 11.560 -4.279 1.00 0.00 C ATOM 317 CD1 ILE A 17 41.222 10.235 -6.950 1.00 0.00 C ATOM 0 H ILE A 17 43.273 11.770 -2.771 1.00 0.00 H new ATOM 0 HA ILE A 17 44.075 12.652 -5.278 1.00 0.00 H new ATOM 0 HB ILE A 17 42.779 10.545 -4.755 1.00 0.00 H new ATOM 0 HG12 ILE A 17 41.478 12.379 -6.831 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.971 11.499 -7.086 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.319 10.709 -4.546 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.135 11.549 -3.206 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.436 12.485 -4.548 1.00 0.00 H new ATOM 0 HD11 ILE A 17 41.046 10.247 -8.026 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.783 9.339 -6.685 1.00 0.00 H new ATOM 0 HD13 ILE A 17 40.266 10.233 -6.426 1.00 0.00 H new ATOM 329 N ILE A 18 41.497 14.339 -4.047 1.00 0.00 N ATOM 330 CA ILE A 18 40.719 15.565 -4.233 1.00 0.00 C ATOM 331 C ILE A 18 40.015 15.970 -2.932 1.00 0.00 C ATOM 332 O ILE A 18 38.935 16.559 -2.953 1.00 0.00 O ATOM 333 CB ILE A 18 39.670 15.381 -5.374 1.00 0.00 C ATOM 334 CG1 ILE A 18 39.229 16.766 -5.931 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.431 14.592 -4.861 1.00 0.00 C ATOM 336 CD1 ILE A 18 40.208 17.259 -7.009 1.00 0.00 C ATOM 0 H ILE A 18 41.277 13.816 -3.199 1.00 0.00 H new ATOM 0 HA ILE A 18 41.409 16.361 -4.514 1.00 0.00 H new ATOM 0 HB ILE A 18 40.135 14.809 -6.177 1.00 0.00 H new ATOM 0 HG12 ILE A 18 38.226 16.691 -6.351 1.00 0.00 H new ATOM 0 HG13 ILE A 18 39.181 17.491 -5.118 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.713 14.475 -5.672 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.745 13.609 -4.510 1.00 0.00 H new ATOM 0 HG23 ILE A 18 37.966 15.138 -4.040 1.00 0.00 H new ATOM 0 HD11 ILE A 18 39.879 18.228 -7.383 1.00 0.00 H new ATOM 0 HD12 ILE A 18 41.205 17.355 -6.579 1.00 0.00 H new ATOM 0 HD13 ILE A 18 40.235 16.543 -7.831 1.00 0.00 H new ATOM 348 N GLY A 19 40.641 15.654 -1.801 1.00 0.00 N ATOM 349 CA GLY A 19 40.072 15.988 -0.499 1.00 0.00 C ATOM 350 C GLY A 19 41.146 16.152 0.559 1.00 0.00 C ATOM 351 O GLY A 19 40.907 15.911 1.743 1.00 0.00 O ATOM 0 H GLY A 19 41.538 15.170 -1.760 1.00 0.00 H new ATOM 0 HA2 GLY A 19 39.497 16.910 -0.579 1.00 0.00 H new ATOM 0 HA3 GLY A 19 39.378 15.205 -0.194 1.00 0.00 H new ATOM 355 N GLY A 20 42.336 16.564 0.127 1.00 0.00 N ATOM 356 CA GLY A 20 43.452 16.759 1.041 1.00 0.00 C ATOM 357 C GLY A 20 44.462 17.745 0.488 1.00 0.00 C ATOM 358 O GLY A 20 44.835 18.707 1.158 1.00 0.00 O ATOM 0 H GLY A 20 42.549 16.768 -0.849 1.00 0.00 H new ATOM 0 HA2 GLY A 20 43.079 17.119 2.000 1.00 0.00 H new ATOM 0 HA3 GLY A 20 43.941 15.803 1.228 1.00 0.00 H new ATOM 362 N ALA A 21 44.905 17.503 -0.740 1.00 0.00 N ATOM 363 CA ALA A 21 45.878 18.383 -1.376 1.00 0.00 C ATOM 364 C ALA A 21 45.391 19.829 -1.355 1.00 0.00 C ATOM 365 O ALA A 21 46.044 20.706 -0.789 1.00 0.00 O ATOM 366 CB ALA A 21 46.114 17.938 -2.811 1.00 0.00 C ATOM 0 H ALA A 21 44.609 16.712 -1.311 1.00 0.00 H new ATOM 0 HA ALA A 21 46.814 18.325 -0.820 1.00 0.00 H new ATOM 0 HB1 ALA A 21 46.842 18.599 -3.282 1.00 0.00 H new ATOM 0 HB2 ALA A 21 46.494 16.916 -2.817 1.00 0.00 H new ATOM 0 HB3 ALA A 21 45.175 17.979 -3.364 1.00 0.00 H new ATOM 372 N ALA A 22 44.241 20.073 -1.981 1.00 0.00 N ATOM 373 CA ALA A 22 43.668 21.419 -2.038 1.00 0.00 C ATOM 374 C ALA A 22 42.800 21.696 -0.814 1.00 0.00 C ATOM 375 O ALA A 22 42.581 22.850 -0.448 1.00 0.00 O ATOM 376 CB ALA A 22 42.834 21.564 -3.301 1.00 0.00 C ATOM 0 H ALA A 22 43.688 19.359 -2.455 1.00 0.00 H new ATOM 0 HA ALA A 22 44.484 22.141 -2.050 1.00 0.00 H new ATOM 0 HB1 ALA A 22 42.408 22.566 -3.343 1.00 0.00 H new ATOM 0 HB2 ALA A 22 43.465 21.402 -4.175 1.00 0.00 H new ATOM 0 HB3 ALA A 22 42.030 20.828 -3.293 1.00 0.00 H new ATOM 382 N LEU A 23 42.301 20.632 -0.188 1.00 0.00 N ATOM 383 CA LEU A 23 41.448 20.779 0.992 1.00 0.00 C ATOM 384 C LEU A 23 42.286 21.112 2.226 1.00 0.00 C ATOM 385 O LEU A 23 42.311 20.348 3.191 1.00 0.00 O ATOM 386 CB LEU A 23 40.667 19.477 1.232 1.00 0.00 C ATOM 387 CG LEU A 23 39.537 19.703 2.270 1.00 0.00 C ATOM 388 CD1 LEU A 23 38.280 20.272 1.590 1.00 0.00 C ATOM 389 CD2 LEU A 23 39.171 18.370 2.934 1.00 0.00 C ATOM 0 H LEU A 23 42.470 19.667 -0.474 1.00 0.00 H new ATOM 0 HA LEU A 23 40.749 21.597 0.816 1.00 0.00 H new ATOM 0 HB2 LEU A 23 40.241 19.124 0.293 1.00 0.00 H new ATOM 0 HB3 LEU A 23 41.344 18.700 1.587 1.00 0.00 H new ATOM 0 HG LEU A 23 39.897 20.412 3.016 1.00 0.00 H new ATOM 0 HD11 LEU A 23 37.500 20.423 2.336 1.00 0.00 H new ATOM 0 HD12 LEU A 23 38.521 21.225 1.119 1.00 0.00 H new ATOM 0 HD13 LEU A 23 37.927 19.572 0.833 1.00 0.00 H new ATOM 0 HD21 LEU A 23 38.377 18.532 3.663 1.00 0.00 H new ATOM 0 HD22 LEU A 23 38.828 17.667 2.175 1.00 0.00 H new ATOM 0 HD23 LEU A 23 40.047 17.962 3.437 1.00 0.00 H new ATOM 401 N ASP A 24 42.959 22.258 2.189 1.00 0.00 N ATOM 402 CA ASP A 24 43.792 22.690 3.309 1.00 0.00 C ATOM 403 C ASP A 24 44.078 24.187 3.206 1.00 0.00 C ATOM 404 O ASP A 24 44.639 24.785 4.125 1.00 0.00 O ATOM 405 CB ASP A 24 45.115 21.908 3.316 1.00 0.00 C ATOM 406 CG ASP A 24 44.881 20.485 3.835 1.00 0.00 C ATOM 407 OD1 ASP A 24 45.480 19.572 3.292 1.00 0.00 O ATOM 408 OD2 ASP A 24 44.110 20.334 4.768 1.00 0.00 O ATOM 0 H ASP A 24 42.945 22.903 1.399 1.00 0.00 H new ATOM 0 HA ASP A 24 43.257 22.493 4.238 1.00 0.00 H new ATOM 0 HB2 ASP A 24 45.531 21.873 2.309 1.00 0.00 H new ATOM 0 HB3 ASP A 24 45.845 22.418 3.945 1.00 0.00 H new ATOM 413 N HIS A 25 43.691 24.785 2.084 1.00 0.00 N ATOM 414 CA HIS A 25 43.913 26.212 1.877 1.00 0.00 C ATOM 415 C HIS A 25 43.011 27.032 2.793 1.00 0.00 C ATOM 416 O HIS A 25 43.466 27.964 3.457 1.00 0.00 O ATOM 417 CB HIS A 25 43.633 26.581 0.420 1.00 0.00 C ATOM 418 CG HIS A 25 44.020 28.015 0.183 1.00 0.00 C ATOM 419 ND1 HIS A 25 43.093 28.981 -0.172 1.00 0.00 N ATOM 420 CD2 HIS A 25 45.230 28.662 0.249 1.00 0.00 C ATOM 421 CE1 HIS A 25 43.752 30.146 -0.305 1.00 0.00 C ATOM 422 NE2 HIS A 25 45.057 30.008 -0.060 1.00 0.00 N ATOM 0 H HIS A 25 43.226 24.309 1.311 1.00 0.00 H new ATOM 0 HA HIS A 25 44.953 26.435 2.113 1.00 0.00 H new ATOM 0 HB2 HIS A 25 44.195 25.927 -0.247 1.00 0.00 H new ATOM 0 HB3 HIS A 25 42.577 26.436 0.193 1.00 0.00 H new ATOM 0 HD2 HIS A 25 46.172 28.197 0.502 1.00 0.00 H new ATOM 0 HE1 HIS A 25 43.282 31.080 -0.577 1.00 0.00 H new ATOM 0 HE2 HIS A 25 45.773 30.733 -0.092 1.00 0.00 H new ATOM 430 N LEU A 26 41.731 26.677 2.826 1.00 0.00 N ATOM 431 CA LEU A 26 40.773 27.388 3.667 1.00 0.00 C ATOM 432 C LEU A 26 40.809 28.886 3.371 1.00 0.00 C ATOM 433 O LEU A 26 40.482 29.705 4.230 1.00 0.00 O ATOM 434 CB LEU A 26 41.092 27.139 5.148 1.00 0.00 C ATOM 435 CG LEU A 26 41.460 25.666 5.362 1.00 0.00 C ATOM 436 CD1 LEU A 26 41.678 25.413 6.856 1.00 0.00 C ATOM 437 CD2 LEU A 26 40.326 24.765 4.849 1.00 0.00 C ATOM 0 H LEU A 26 41.335 25.908 2.285 1.00 0.00 H new ATOM 0 HA LEU A 26 39.773 27.014 3.448 1.00 0.00 H new ATOM 0 HB2 LEU A 26 41.916 27.778 5.464 1.00 0.00 H new ATOM 0 HB3 LEU A 26 40.231 27.401 5.763 1.00 0.00 H new ATOM 0 HG LEU A 26 42.373 25.438 4.813 1.00 0.00 H new ATOM 0 HD11 LEU A 26 41.940 24.367 7.013 1.00 0.00 H new ATOM 0 HD12 LEU A 26 42.486 26.048 7.218 1.00 0.00 H new ATOM 0 HD13 LEU A 26 40.763 25.644 7.401 1.00 0.00 H new ATOM 0 HD21 LEU A 26 40.593 23.720 5.004 1.00 0.00 H new ATOM 0 HD22 LEU A 26 39.409 24.989 5.393 1.00 0.00 H new ATOM 0 HD23 LEU A 26 40.170 24.946 3.785 1.00 0.00 H new TER 449 LEU A 26