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+ -169:sc= -0.0489 (180deg=-0.215) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.031) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 54.729 -2.269 0.883 1.00 0.00 N ATOM 2 CA GLY A 1 55.857 -2.156 -0.023 1.00 0.00 C ATOM 3 C GLY A 1 56.567 -0.823 0.120 1.00 0.00 C ATOM 4 O GLY A 1 57.755 -0.707 -0.180 1.00 0.00 O ATOM 0 H1 GLY A 1 54.387 -3.251 0.891 1.00 0.00 H new ATOM 0 H2 GLY A 1 55.026 -1.998 1.842 1.00 0.00 H new ATOM 0 H3 GLY A 1 53.965 -1.639 0.566 1.00 0.00 H new ATOM 0 HA2 GLY A 1 56.561 -2.965 0.172 1.00 0.00 H new ATOM 0 HA3 GLY A 1 55.511 -2.275 -1.050 1.00 0.00 H new ATOM 10 N ARG A 2 55.835 0.185 0.583 1.00 0.00 N ATOM 11 CA ARG A 2 56.409 1.514 0.763 1.00 0.00 C ATOM 12 C ARG A 2 57.119 1.968 -0.508 1.00 0.00 C ATOM 13 O ARG A 2 58.346 2.054 -0.548 1.00 0.00 O ATOM 14 CB ARG A 2 57.402 1.501 1.927 1.00 0.00 C ATOM 15 CG ARG A 2 56.690 1.043 3.202 1.00 0.00 C ATOM 16 CD ARG A 2 57.633 1.199 4.397 1.00 0.00 C ATOM 17 NE ARG A 2 58.936 0.543 4.091 1.00 0.00 N ATOM 18 CZ ARG A 2 59.904 0.575 4.965 1.00 0.00 C ATOM 19 NH1 ARG A 2 60.828 -0.345 4.948 1.00 0.00 N ATOM 20 NH2 ARG A 2 59.946 1.526 5.857 1.00 0.00 N ATOM 0 H ARG A 2 54.851 0.109 0.839 1.00 0.00 H new ATOM 0 HA ARG A 2 55.600 2.211 0.983 1.00 0.00 H new ATOM 0 HB2 ARG A 2 58.233 0.833 1.702 1.00 0.00 H new ATOM 0 HB3 ARG A 2 57.823 2.496 2.071 1.00 0.00 H new ATOM 0 HG2 ARG A 2 55.787 1.633 3.359 1.00 0.00 H new ATOM 0 HG3 ARG A 2 56.379 0.003 3.104 1.00 0.00 H new ATOM 0 HD2 ARG A 2 57.788 2.255 4.616 1.00 0.00 H new ATOM 0 HD3 ARG A 2 57.188 0.751 5.286 1.00 0.00 H new ATOM 0 HE ARG A 2 59.071 0.069 3.198 1.00 0.00 H new ATOM 0 HH11 ARG A 2 60.794 -1.089 4.251 1.00 0.00 H new ATOM 0 HH12 ARG A 2 61.585 -0.320 5.631 1.00 0.00 H new ATOM 0 HH21 ARG A 2 59.222 2.244 5.871 1.00 0.00 H new ATOM 0 HH22 ARG A 2 60.703 1.551 6.540 1.00 0.00 H new ATOM 34 N ARG A 3 56.339 2.256 -1.545 1.00 0.00 N ATOM 35 CA ARG A 3 56.907 2.700 -2.813 1.00 0.00 C ATOM 36 C ARG A 3 57.723 3.974 -2.617 1.00 0.00 C ATOM 37 O ARG A 3 58.685 4.223 -3.343 1.00 0.00 O ATOM 38 CB ARG A 3 55.788 2.957 -3.826 1.00 0.00 C ATOM 39 CG ARG A 3 56.387 3.155 -5.221 1.00 0.00 C ATOM 40 CD ARG A 3 55.261 3.277 -6.249 1.00 0.00 C ATOM 41 NE ARG A 3 54.435 4.479 -5.941 1.00 0.00 N ATOM 42 CZ ARG A 3 54.884 5.672 -6.224 1.00 0.00 C ATOM 43 NH1 ARG A 3 56.047 5.812 -6.799 1.00 0.00 N ATOM 44 NH2 ARG A 3 54.170 6.724 -5.932 1.00 0.00 N ATOM 0 H ARG A 3 55.321 2.191 -1.533 1.00 0.00 H new ATOM 0 HA ARG A 3 57.564 1.916 -3.190 1.00 0.00 H new ATOM 0 HB2 ARG A 3 55.093 2.118 -3.835 1.00 0.00 H new ATOM 0 HB3 ARG A 3 55.218 3.840 -3.536 1.00 0.00 H new ATOM 0 HG2 ARG A 3 57.007 4.051 -5.238 1.00 0.00 H new ATOM 0 HG3 ARG A 3 57.034 2.315 -5.473 1.00 0.00 H new ATOM 0 HD2 ARG A 3 55.678 3.357 -7.253 1.00 0.00 H new ATOM 0 HD3 ARG A 3 54.640 2.382 -6.232 1.00 0.00 H new ATOM 0 HE ARG A 3 53.518 4.369 -5.509 1.00 0.00 H new ATOM 0 HH11 ARG A 3 56.605 4.989 -7.027 1.00 0.00 H new ATOM 0 HH12 ARG A 3 56.398 6.744 -7.020 1.00 0.00 H new ATOM 0 HH21 ARG A 3 53.261 6.615 -5.483 1.00 0.00 H new ATOM 0 HH22 ARG A 3 54.521 7.656 -6.153 1.00 0.00 H new ATOM 58 N LYS A 4 57.335 4.775 -1.630 1.00 0.00 N ATOM 59 CA LYS A 4 58.042 6.020 -1.347 1.00 0.00 C ATOM 60 C LYS A 4 57.637 6.571 0.018 1.00 0.00 C ATOM 61 O LYS A 4 56.947 7.587 0.110 1.00 0.00 O ATOM 62 CB LYS A 4 57.735 7.055 -2.433 1.00 0.00 C ATOM 63 CG LYS A 4 58.665 8.261 -2.270 1.00 0.00 C ATOM 64 CD LYS A 4 58.443 9.235 -3.429 1.00 0.00 C ATOM 65 CE LYS A 4 59.237 10.517 -3.176 1.00 0.00 C ATOM 66 NZ LYS A 4 59.007 11.473 -4.295 1.00 0.00 N ATOM 0 H LYS A 4 56.542 4.587 -1.017 1.00 0.00 H new ATOM 0 HA LYS A 4 59.112 5.813 -1.337 1.00 0.00 H new ATOM 0 HB2 LYS A 4 57.867 6.612 -3.420 1.00 0.00 H new ATOM 0 HB3 LYS A 4 56.695 7.373 -2.363 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.470 8.759 -1.320 1.00 0.00 H new ATOM 0 HG3 LYS A 4 59.704 7.933 -2.250 1.00 0.00 H new ATOM 0 HD2 LYS A 4 58.758 8.778 -4.367 1.00 0.00 H new ATOM 0 HD3 LYS A 4 57.382 9.465 -3.527 1.00 0.00 H new ATOM 0 HE2 LYS A 4 58.931 10.966 -2.231 1.00 0.00 H new ATOM 0 HE3 LYS A 4 60.299 10.289 -3.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 59.547 12.345 -4.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 59.319 11.043 -5.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 57.994 11.699 -4.355 1.00 0.00 H new ATOM 80 N ARG A 5 58.075 5.895 1.075 1.00 0.00 N ATOM 81 CA ARG A 5 57.761 6.324 2.433 1.00 0.00 C ATOM 82 C ARG A 5 56.257 6.556 2.599 1.00 0.00 C ATOM 83 O ARG A 5 55.476 5.605 2.622 1.00 0.00 O ATOM 84 CB ARG A 5 58.529 7.606 2.764 1.00 0.00 C ATOM 85 CG ARG A 5 60.033 7.333 2.683 1.00 0.00 C ATOM 86 CD ARG A 5 60.800 8.651 2.809 1.00 0.00 C ATOM 87 NE ARG A 5 62.251 8.405 2.581 1.00 0.00 N ATOM 88 CZ ARG A 5 63.061 9.408 2.388 1.00 0.00 C ATOM 89 NH1 ARG A 5 62.699 10.614 2.730 1.00 0.00 N ATOM 90 NH2 ARG A 5 64.233 9.207 1.851 1.00 0.00 N ATOM 0 H ARG A 5 58.646 5.052 1.018 1.00 0.00 H new ATOM 0 HA ARG A 5 58.062 5.535 3.122 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.254 8.398 2.067 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.265 7.954 3.763 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.332 6.649 3.477 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.275 6.849 1.737 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.424 9.373 2.084 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.644 9.082 3.798 1.00 0.00 H new ATOM 0 HE ARG A 5 62.611 7.451 2.576 1.00 0.00 H new ATOM 0 HH11 ARG A 5 61.782 10.772 3.148 1.00 0.00 H new ATOM 0 HH12 ARG A 5 63.333 11.399 2.579 1.00 0.00 H new ATOM 0 HH21 ARG A 5 64.516 8.265 1.582 1.00 0.00 H new ATOM 0 HH22 ARG A 5 64.866 9.992 1.700 1.00 0.00 H new ATOM 104 N LYS A 6 55.858 7.824 2.720 1.00 0.00 N ATOM 105 CA LYS A 6 54.444 8.174 2.889 1.00 0.00 C ATOM 106 C LYS A 6 54.136 9.500 2.200 1.00 0.00 C ATOM 107 O LYS A 6 53.925 10.518 2.860 1.00 0.00 O ATOM 108 CB LYS A 6 54.109 8.287 4.378 1.00 0.00 C ATOM 109 CG LYS A 6 54.180 6.904 5.032 1.00 0.00 C ATOM 110 CD LYS A 6 53.689 6.998 6.478 1.00 0.00 C ATOM 111 CE LYS A 6 53.649 5.599 7.096 1.00 0.00 C ATOM 112 NZ LYS A 6 53.130 5.688 8.489 1.00 0.00 N ATOM 0 H LYS A 6 56.491 8.624 2.704 1.00 0.00 H new ATOM 0 HA LYS A 6 53.838 7.389 2.436 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.807 8.967 4.867 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.112 8.709 4.505 1.00 0.00 H new ATOM 0 HG2 LYS A 6 53.569 6.194 4.474 1.00 0.00 H new ATOM 0 HG3 LYS A 6 55.204 6.531 5.008 1.00 0.00 H new ATOM 0 HD2 LYS A 6 54.350 7.644 7.056 1.00 0.00 H new ATOM 0 HD3 LYS A 6 52.697 7.449 6.508 1.00 0.00 H new ATOM 0 HE2 LYS A 6 53.013 4.944 6.500 1.00 0.00 H new ATOM 0 HE3 LYS A 6 54.647 5.160 7.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 53.102 4.738 8.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 53.754 6.299 9.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 52.171 6.090 8.477 1.00 0.00 H new ATOM 126 N TRP A 7 54.108 9.476 0.871 1.00 0.00 N ATOM 127 CA TRP A 7 53.821 10.677 0.090 1.00 0.00 C ATOM 128 C TRP A 7 53.423 10.289 -1.330 1.00 0.00 C ATOM 129 O TRP A 7 53.303 11.142 -2.210 1.00 0.00 O ATOM 130 CB TRP A 7 55.054 11.594 0.054 1.00 0.00 C ATOM 131 CG TRP A 7 55.224 12.281 1.374 1.00 0.00 C ATOM 132 CD1 TRP A 7 54.305 13.092 1.951 1.00 0.00 C ATOM 133 CD2 TRP A 7 56.360 12.234 2.286 1.00 0.00 C ATOM 134 NE1 TRP A 7 54.801 13.546 3.160 1.00 0.00 N ATOM 135 CE2 TRP A 7 56.063 13.049 3.415 1.00 0.00 C ATOM 136 CE3 TRP A 7 57.613 11.570 2.249 1.00 0.00 C ATOM 137 CZ2 TRP A 7 56.976 13.201 4.473 1.00 0.00 C ATOM 138 CZ3 TRP A 7 58.535 11.719 3.311 1.00 0.00 C ATOM 139 CH2 TRP A 7 58.217 12.534 4.422 1.00 0.00 C ATOM 0 H TRP A 7 54.280 8.640 0.312 1.00 0.00 H new ATOM 0 HA TRP A 7 52.996 11.213 0.560 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.945 11.010 -0.178 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.943 12.334 -0.738 1.00 0.00 H new ATOM 0 HD1 TRP A 7 53.341 13.344 1.534 1.00 0.00 H new ATOM 0 HE1 TRP A 7 54.295 14.172 3.787 1.00 0.00 H new ATOM 0 HE3 TRP A 7 57.865 10.946 1.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 56.728 13.825 5.319 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 59.486 11.208 3.273 1.00 0.00 H new ATOM 0 HH2 TRP A 7 58.924 12.645 5.231 1.00 0.00 H new ATOM 150 N LEU A 8 53.217 8.992 -1.542 1.00 0.00 N ATOM 151 CA LEU A 8 52.828 8.488 -2.855 1.00 0.00 C ATOM 152 C LEU A 8 51.338 8.748 -3.088 1.00 0.00 C ATOM 153 O LEU A 8 50.958 9.794 -3.615 1.00 0.00 O ATOM 154 CB LEU A 8 53.135 6.970 -2.951 1.00 0.00 C ATOM 155 CG LEU A 8 52.989 6.296 -1.557 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.530 4.839 -1.717 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.336 6.313 -0.809 1.00 0.00 C ATOM 0 H LEU A 8 53.313 8.274 -0.824 1.00 0.00 H new ATOM 0 HA LEU A 8 53.399 9.007 -3.624 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.456 6.500 -3.662 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.146 6.821 -3.330 1.00 0.00 H new ATOM 0 HG LEU A 8 52.247 6.855 -0.986 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.432 4.378 -0.734 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.567 4.815 -2.227 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.265 4.288 -2.304 1.00 0.00 H new ATOM 0 HD21 LEU A 8 54.217 5.838 0.165 1.00 0.00 H new ATOM 0 HD22 LEU A 8 55.081 5.770 -1.390 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.663 7.344 -0.672 1.00 0.00 H new ATOM 169 N ARG A 9 50.505 7.794 -2.690 1.00 0.00 N ATOM 170 CA ARG A 9 49.062 7.935 -2.858 1.00 0.00 C ATOM 171 C ARG A 9 48.326 6.807 -2.142 1.00 0.00 C ATOM 172 O ARG A 9 47.186 6.487 -2.479 1.00 0.00 O ATOM 173 CB ARG A 9 48.696 7.949 -4.355 1.00 0.00 C ATOM 174 CG ARG A 9 49.513 6.894 -5.121 1.00 0.00 C ATOM 175 CD ARG A 9 49.208 5.486 -4.594 1.00 0.00 C ATOM 176 NE ARG A 9 49.573 4.482 -5.632 1.00 0.00 N ATOM 177 CZ ARG A 9 50.795 4.427 -6.086 1.00 0.00 C ATOM 178 NH1 ARG A 9 51.167 5.216 -7.057 1.00 0.00 N ATOM 179 NH2 ARG A 9 51.646 3.585 -5.568 1.00 0.00 N ATOM 0 H ARG A 9 50.799 6.921 -2.252 1.00 0.00 H new ATOM 0 HA ARG A 9 48.754 8.882 -2.415 1.00 0.00 H new ATOM 0 HB2 ARG A 9 47.631 7.751 -4.477 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.886 8.938 -4.772 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.280 6.948 -6.185 1.00 0.00 H new ATOM 0 HG3 ARG A 9 50.577 7.104 -5.016 1.00 0.00 H new ATOM 0 HD2 ARG A 9 49.768 5.299 -3.678 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.150 5.400 -4.344 1.00 0.00 H new ATOM 0 HE ARG A 9 48.867 3.837 -5.988 1.00 0.00 H new ATOM 0 HH11 ARG A 9 50.502 5.876 -7.461 1.00 0.00 H new ATOM 0 HH12 ARG A 9 52.122 5.173 -7.412 1.00 0.00 H new ATOM 0 HH21 ARG A 9 51.356 2.970 -4.808 1.00 0.00 H new ATOM 0 HH22 ARG A 9 52.601 3.542 -5.923 1.00 0.00 H new ATOM 193 N ARG A 10 48.979 6.211 -1.146 1.00 0.00 N ATOM 194 CA ARG A 10 48.366 5.122 -0.384 1.00 0.00 C ATOM 195 C ARG A 10 46.915 5.472 -0.038 1.00 0.00 C ATOM 196 O ARG A 10 45.998 5.177 -0.805 1.00 0.00 O ATOM 197 CB ARG A 10 49.182 4.845 0.901 1.00 0.00 C ATOM 198 CG ARG A 10 49.843 6.143 1.396 1.00 0.00 C ATOM 199 CD ARG A 10 50.290 5.977 2.852 1.00 0.00 C ATOM 200 NE ARG A 10 51.090 4.724 2.986 1.00 0.00 N ATOM 201 CZ ARG A 10 51.312 4.213 4.165 1.00 0.00 C ATOM 202 NH1 ARG A 10 50.378 4.247 5.077 1.00 0.00 N ATOM 203 NH2 ARG A 10 52.468 3.670 4.434 1.00 0.00 N ATOM 0 H ARG A 10 49.923 6.459 -0.849 1.00 0.00 H new ATOM 0 HA ARG A 10 48.367 4.219 -0.994 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.530 4.441 1.676 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.945 4.092 0.702 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.700 6.387 0.769 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.141 6.973 1.314 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.885 6.836 3.161 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.421 5.938 3.509 1.00 0.00 H new ATOM 0 HE ARG A 10 51.464 4.267 2.154 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.475 4.673 4.867 1.00 0.00 H new ATOM 0 HH12 ARG A 10 50.551 3.847 5.999 1.00 0.00 H new ATOM 0 HH21 ARG A 10 53.198 3.645 3.722 1.00 0.00 H new ATOM 0 HH22 ARG A 10 52.641 3.270 5.356 1.00 0.00 H new ATOM 217 N ILE A 11 46.716 6.107 1.114 1.00 0.00 N ATOM 218 CA ILE A 11 45.375 6.503 1.542 1.00 0.00 C ATOM 219 C ILE A 11 44.984 7.812 0.855 1.00 0.00 C ATOM 220 O ILE A 11 43.811 8.186 0.843 1.00 0.00 O ATOM 221 CB ILE A 11 45.327 6.669 3.095 1.00 0.00 C ATOM 222 CG1 ILE A 11 45.186 5.280 3.777 1.00 0.00 C ATOM 223 CG2 ILE A 11 44.177 7.600 3.534 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.720 4.798 3.806 1.00 0.00 C ATOM 0 H ILE A 11 47.460 6.358 1.765 1.00 0.00 H new ATOM 0 HA ILE A 11 44.666 5.725 1.259 1.00 0.00 H new ATOM 0 HB ILE A 11 46.263 7.130 3.409 1.00 0.00 H new ATOM 0 HG12 ILE A 11 45.797 4.551 3.245 1.00 0.00 H new ATOM 0 HG13 ILE A 11 45.570 5.335 4.796 1.00 0.00 H new ATOM 0 HG21 ILE A 11 44.177 7.690 4.620 1.00 0.00 H new ATOM 0 HG22 ILE A 11 44.316 8.585 3.088 1.00 0.00 H new ATOM 0 HG23 ILE A 11 43.225 7.183 3.204 1.00 0.00 H new ATOM 0 HD11 ILE A 11 43.667 3.823 4.291 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.113 5.513 4.361 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.344 4.717 2.786 1.00 0.00 H new ATOM 236 N GLY A 12 45.965 8.498 0.276 1.00 0.00 N ATOM 237 CA GLY A 12 45.684 9.744 -0.409 1.00 0.00 C ATOM 238 C GLY A 12 44.689 9.524 -1.522 1.00 0.00 C ATOM 239 O GLY A 12 43.755 10.303 -1.701 1.00 0.00 O ATOM 0 H GLY A 12 46.945 8.214 0.269 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.291 10.474 0.299 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.607 10.158 -0.815 1.00 0.00 H new ATOM 243 N LYS A 13 44.871 8.433 -2.253 1.00 0.00 N ATOM 244 CA LYS A 13 43.956 8.091 -3.333 1.00 0.00 C ATOM 245 C LYS A 13 42.519 8.134 -2.815 1.00 0.00 C ATOM 246 O LYS A 13 41.563 8.155 -3.588 1.00 0.00 O ATOM 247 CB LYS A 13 44.282 6.687 -3.852 1.00 0.00 C ATOM 248 CG LYS A 13 43.249 6.257 -4.899 1.00 0.00 C ATOM 249 CD LYS A 13 43.740 4.999 -5.625 1.00 0.00 C ATOM 250 CE LYS A 13 44.055 3.890 -4.610 1.00 0.00 C ATOM 251 NZ LYS A 13 44.063 2.572 -5.306 1.00 0.00 N ATOM 0 H LYS A 13 45.638 7.774 -2.120 1.00 0.00 H new ATOM 0 HA LYS A 13 44.065 8.808 -4.147 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.280 6.676 -4.289 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.289 5.978 -3.024 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.291 6.060 -4.419 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.087 7.062 -5.616 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.980 4.655 -6.326 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.631 5.231 -6.209 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.023 4.073 -4.143 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.311 3.889 -3.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.276 1.819 -4.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.130 2.399 -5.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 44.788 2.577 -6.051 1.00 0.00 H new ATOM 265 N GLY A 14 42.387 8.149 -1.486 1.00 0.00 N ATOM 266 CA GLY A 14 41.086 8.191 -0.833 1.00 0.00 C ATOM 267 C GLY A 14 40.728 9.587 -0.355 1.00 0.00 C ATOM 268 O GLY A 14 39.603 10.045 -0.562 1.00 0.00 O ATOM 0 H GLY A 14 43.176 8.132 -0.840 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.322 7.839 -1.526 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.085 7.507 0.016 1.00 0.00 H new ATOM 272 N VAL A 15 41.681 10.271 0.294 1.00 0.00 N ATOM 273 CA VAL A 15 41.431 11.631 0.804 1.00 0.00 C ATOM 274 C VAL A 15 42.049 12.683 -0.116 1.00 0.00 C ATOM 275 O VAL A 15 41.439 13.718 -0.382 1.00 0.00 O ATOM 276 CB VAL A 15 42.006 11.813 2.228 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.184 10.985 3.217 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.464 11.348 2.272 1.00 0.00 C ATOM 0 H VAL A 15 42.619 9.914 0.477 1.00 0.00 H new ATOM 0 HA VAL A 15 40.350 11.764 0.835 1.00 0.00 H new ATOM 0 HB VAL A 15 41.959 12.868 2.497 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.588 11.112 4.221 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.147 11.320 3.198 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.231 9.932 2.937 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.858 11.481 3.280 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.518 10.295 1.997 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.055 11.937 1.571 1.00 0.00 H new ATOM 288 N LYS A 16 43.257 12.417 -0.598 1.00 0.00 N ATOM 289 CA LYS A 16 43.935 13.356 -1.487 1.00 0.00 C ATOM 290 C LYS A 16 43.081 13.629 -2.723 1.00 0.00 C ATOM 291 O LYS A 16 42.997 14.764 -3.192 1.00 0.00 O ATOM 292 CB LYS A 16 45.296 12.793 -1.911 1.00 0.00 C ATOM 293 CG LYS A 16 46.136 13.901 -2.553 1.00 0.00 C ATOM 294 CD LYS A 16 47.517 13.349 -2.913 1.00 0.00 C ATOM 295 CE LYS A 16 48.274 14.377 -3.759 1.00 0.00 C ATOM 296 NZ LYS A 16 49.608 13.827 -4.131 1.00 0.00 N ATOM 0 H LYS A 16 43.784 11.568 -0.392 1.00 0.00 H new ATOM 0 HA LYS A 16 44.088 14.292 -0.950 1.00 0.00 H new ATOM 0 HB2 LYS A 16 45.817 12.384 -1.045 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.158 11.973 -2.616 1.00 0.00 H new ATOM 0 HG2 LYS A 16 45.639 14.278 -3.447 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.236 14.741 -1.866 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.078 13.125 -2.006 1.00 0.00 H new ATOM 0 HD3 LYS A 16 47.414 12.414 -3.464 1.00 0.00 H new ATOM 0 HE2 LYS A 16 47.704 14.616 -4.657 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.394 15.306 -3.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.123 14.524 -4.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 50.151 13.620 -3.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 49.482 12.952 -4.679 1.00 0.00 H new ATOM 310 N ILE A 17 42.451 12.582 -3.245 1.00 0.00 N ATOM 311 CA ILE A 17 41.605 12.723 -4.428 1.00 0.00 C ATOM 312 C ILE A 17 40.365 13.559 -4.092 1.00 0.00 C ATOM 313 O ILE A 17 39.491 13.766 -4.934 1.00 0.00 O ATOM 314 CB ILE A 17 41.185 11.322 -4.970 1.00 0.00 C ATOM 315 CG1 ILE A 17 40.768 11.415 -6.464 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.018 10.759 -4.138 1.00 0.00 C ATOM 317 CD1 ILE A 17 42.001 11.304 -7.376 1.00 0.00 C ATOM 0 H ILE A 17 42.508 11.634 -2.873 1.00 0.00 H new ATOM 0 HA ILE A 17 42.174 13.235 -5.204 1.00 0.00 H new ATOM 0 HB ILE A 17 42.041 10.652 -4.887 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.061 10.620 -6.700 1.00 0.00 H new ATOM 0 HG13 ILE A 17 40.257 12.360 -6.647 1.00 0.00 H new ATOM 0 HG21 ILE A 17 39.733 9.781 -4.526 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.327 10.661 -3.097 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.166 11.436 -4.201 1.00 0.00 H new ATOM 0 HD11 ILE A 17 41.690 11.371 -8.418 1.00 0.00 H new ATOM 0 HD12 ILE A 17 42.694 12.115 -7.151 1.00 0.00 H new ATOM 0 HD13 ILE A 17 42.495 10.347 -7.206 1.00 0.00 H new ATOM 329 N ILE A 18 40.298 14.036 -2.852 1.00 0.00 N ATOM 330 CA ILE A 18 39.165 14.844 -2.412 1.00 0.00 C ATOM 331 C ILE A 18 37.866 14.049 -2.530 1.00 0.00 C ATOM 332 O ILE A 18 37.044 14.314 -3.406 1.00 0.00 O ATOM 333 CB ILE A 18 39.042 16.133 -3.253 1.00 0.00 C ATOM 334 CG1 ILE A 18 40.428 16.780 -3.388 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.079 17.112 -2.568 1.00 0.00 C ATOM 336 CD1 ILE A 18 40.324 18.085 -4.189 1.00 0.00 C ATOM 0 H ILE A 18 41.010 13.878 -2.139 1.00 0.00 H new ATOM 0 HA ILE A 18 39.338 15.114 -1.370 1.00 0.00 H new ATOM 0 HB ILE A 18 38.654 15.887 -4.241 1.00 0.00 H new ATOM 0 HG12 ILE A 18 40.841 16.982 -2.400 1.00 0.00 H new ATOM 0 HG13 ILE A 18 41.112 16.092 -3.885 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.996 18.020 -3.166 1.00 0.00 H new ATOM 0 HG22 ILE A 18 37.097 16.649 -2.473 1.00 0.00 H new ATOM 0 HG23 ILE A 18 38.459 17.363 -1.578 1.00 0.00 H new ATOM 0 HD11 ILE A 18 41.312 18.536 -4.279 1.00 0.00 H new ATOM 0 HD12 ILE A 18 39.930 17.872 -5.183 1.00 0.00 H new ATOM 0 HD13 ILE A 18 39.655 18.775 -3.675 1.00 0.00 H new ATOM 348 N GLY A 19 37.691 13.075 -1.642 1.00 0.00 N ATOM 349 CA GLY A 19 36.496 12.250 -1.654 1.00 0.00 C ATOM 350 C GLY A 19 35.292 12.984 -1.097 1.00 0.00 C ATOM 351 O GLY A 19 34.250 12.381 -0.838 1.00 0.00 O ATOM 0 H GLY A 19 38.361 12.841 -0.909 1.00 0.00 H new ATOM 0 HA2 GLY A 19 36.286 11.932 -2.675 1.00 0.00 H new ATOM 0 HA3 GLY A 19 36.673 11.348 -1.069 1.00 0.00 H new ATOM 355 N GLY A 20 35.435 14.293 -0.913 1.00 0.00 N ATOM 356 CA GLY A 20 34.351 15.103 -0.386 1.00 0.00 C ATOM 357 C GLY A 20 34.191 14.933 1.112 1.00 0.00 C ATOM 358 O GLY A 20 33.926 15.897 1.832 1.00 0.00 O ATOM 0 H GLY A 20 36.289 14.810 -1.121 1.00 0.00 H new ATOM 0 HA2 GLY A 20 34.539 16.152 -0.614 1.00 0.00 H new ATOM 0 HA3 GLY A 20 33.420 14.831 -0.883 1.00 0.00 H new ATOM 362 N ALA A 21 34.350 13.701 1.585 1.00 0.00 N ATOM 363 CA ALA A 21 34.218 13.418 3.010 1.00 0.00 C ATOM 364 C ALA A 21 35.221 14.240 3.812 1.00 0.00 C ATOM 365 O ALA A 21 34.873 14.848 4.824 1.00 0.00 O ATOM 366 CB ALA A 21 34.443 11.935 3.266 1.00 0.00 C ATOM 0 H ALA A 21 34.569 12.889 1.008 1.00 0.00 H new ATOM 0 HA ALA A 21 33.211 13.689 3.327 1.00 0.00 H new ATOM 0 HB1 ALA A 21 34.343 11.731 4.332 1.00 0.00 H new ATOM 0 HB2 ALA A 21 33.704 11.354 2.714 1.00 0.00 H new ATOM 0 HB3 ALA A 21 35.444 11.656 2.935 1.00 0.00 H new ATOM 372 N ALA A 22 36.468 14.255 3.352 1.00 0.00 N ATOM 373 CA ALA A 22 37.515 15.007 4.033 1.00 0.00 C ATOM 374 C ALA A 22 37.285 16.506 3.870 1.00 0.00 C ATOM 375 O ALA A 22 37.717 17.305 4.702 1.00 0.00 O ATOM 376 CB ALA A 22 38.875 14.627 3.468 1.00 0.00 C ATOM 0 H ALA A 22 36.776 13.758 2.516 1.00 0.00 H new ATOM 0 HA ALA A 22 37.487 14.763 5.095 1.00 0.00 H new ATOM 0 HB1 ALA A 22 39.653 15.192 3.981 1.00 0.00 H new ATOM 0 HB2 ALA A 22 39.045 13.560 3.615 1.00 0.00 H new ATOM 0 HB3 ALA A 22 38.903 14.856 2.403 1.00 0.00 H new ATOM 382 N LEU A 23 36.604 16.880 2.790 1.00 0.00 N ATOM 383 CA LEU A 23 36.321 18.287 2.521 1.00 0.00 C ATOM 384 C LEU A 23 35.178 18.780 3.409 1.00 0.00 C ATOM 385 O LEU A 23 34.305 19.521 2.958 1.00 0.00 O ATOM 386 CB LEU A 23 35.946 18.466 1.039 1.00 0.00 C ATOM 387 CG LEU A 23 36.073 19.956 0.619 1.00 0.00 C ATOM 388 CD1 LEU A 23 37.512 20.267 0.180 1.00 0.00 C ATOM 389 CD2 LEU A 23 35.129 20.250 -0.555 1.00 0.00 C ATOM 0 H LEU A 23 36.240 16.233 2.091 1.00 0.00 H new ATOM 0 HA LEU A 23 37.212 18.874 2.742 1.00 0.00 H new ATOM 0 HB2 LEU A 23 36.596 17.851 0.417 1.00 0.00 H new ATOM 0 HB3 LEU A 23 34.925 18.121 0.872 1.00 0.00 H new ATOM 0 HG LEU A 23 35.810 20.577 1.476 1.00 0.00 H new ATOM 0 HD11 LEU A 23 37.585 21.315 -0.111 1.00 0.00 H new ATOM 0 HD12 LEU A 23 38.195 20.072 1.007 1.00 0.00 H new ATOM 0 HD13 LEU A 23 37.778 19.635 -0.667 1.00 0.00 H new ATOM 0 HD21 LEU A 23 35.223 21.297 -0.844 1.00 0.00 H new ATOM 0 HD22 LEU A 23 35.391 19.615 -1.401 1.00 0.00 H new ATOM 0 HD23 LEU A 23 34.101 20.048 -0.255 1.00 0.00 H new ATOM 401 N ASP A 24 35.189 18.362 4.671 1.00 0.00 N ATOM 402 CA ASP A 24 34.145 18.769 5.606 1.00 0.00 C ATOM 403 C ASP A 24 34.538 18.419 7.038 1.00 0.00 C ATOM 404 O ASP A 24 34.114 19.078 7.987 1.00 0.00 O ATOM 405 CB ASP A 24 32.829 18.074 5.252 1.00 0.00 C ATOM 406 CG ASP A 24 31.739 18.516 6.231 1.00 0.00 C ATOM 407 OD1 ASP A 24 31.794 19.651 6.675 1.00 0.00 O ATOM 408 OD2 ASP A 24 30.867 17.714 6.519 1.00 0.00 O ATOM 0 H ASP A 24 35.901 17.748 5.067 1.00 0.00 H new ATOM 0 HA ASP A 24 34.019 19.849 5.531 1.00 0.00 H new ATOM 0 HB2 ASP A 24 32.538 18.321 4.231 1.00 0.00 H new ATOM 0 HB3 ASP A 24 32.954 16.992 5.294 1.00 0.00 H new ATOM 413 N HIS A 25 35.351 17.378 7.187 1.00 0.00 N ATOM 414 CA HIS A 25 35.794 16.951 8.510 1.00 0.00 C ATOM 415 C HIS A 25 34.596 16.680 9.413 1.00 0.00 C ATOM 416 O HIS A 25 34.114 17.575 10.107 1.00 0.00 O ATOM 417 CB HIS A 25 36.677 18.030 9.140 1.00 0.00 C ATOM 418 CG HIS A 25 37.245 17.519 10.436 1.00 0.00 C ATOM 419 ND1 HIS A 25 38.171 16.490 10.480 1.00 0.00 N ATOM 420 CD2 HIS A 25 37.028 17.887 11.740 1.00 0.00 C ATOM 421 CE1 HIS A 25 38.476 16.274 11.773 1.00 0.00 C ATOM 422 NE2 HIS A 25 37.806 17.099 12.583 1.00 0.00 N ATOM 0 H HIS A 25 35.714 16.818 6.415 1.00 0.00 H new ATOM 0 HA HIS A 25 36.369 16.031 8.401 1.00 0.00 H new ATOM 0 HB2 HIS A 25 37.484 18.299 8.458 1.00 0.00 H new ATOM 0 HB3 HIS A 25 36.095 18.934 9.317 1.00 0.00 H new ATOM 0 HD2 HIS A 25 36.356 18.669 12.063 1.00 0.00 H new ATOM 0 HE1 HIS A 25 39.176 15.526 12.114 1.00 0.00 H new ATOM 0 HE2 HIS A 25 37.854 17.142 13.601 1.00 0.00 H new ATOM 430 N LEU A 26 34.118 15.439 9.400 1.00 0.00 N ATOM 431 CA LEU A 26 32.973 15.060 10.223 1.00 0.00 C ATOM 432 C LEU A 26 33.396 14.934 11.686 1.00 0.00 C ATOM 433 O LEU A 26 34.364 15.560 12.118 1.00 0.00 O ATOM 434 CB LEU A 26 32.393 13.724 9.730 1.00 0.00 C ATOM 435 CG LEU A 26 31.566 13.944 8.454 1.00 0.00 C ATOM 436 CD1 LEU A 26 32.419 14.647 7.387 1.00 0.00 C ATOM 437 CD2 LEU A 26 31.092 12.586 7.924 1.00 0.00 C ATOM 0 H LEU A 26 34.502 14.683 8.833 1.00 0.00 H new ATOM 0 HA LEU A 26 32.209 15.833 10.141 1.00 0.00 H new ATOM 0 HB2 LEU A 26 33.201 13.019 9.532 1.00 0.00 H new ATOM 0 HB3 LEU A 26 31.768 13.282 10.506 1.00 0.00 H new ATOM 0 HG LEU A 26 30.705 14.571 8.684 1.00 0.00 H new ATOM 0 HD11 LEU A 26 31.823 14.798 6.487 1.00 0.00 H new ATOM 0 HD12 LEU A 26 32.754 15.612 7.767 1.00 0.00 H new ATOM 0 HD13 LEU A 26 33.286 14.030 7.149 1.00 0.00 H new ATOM 0 HD21 LEU A 26 30.504 12.734 7.018 1.00 0.00 H new ATOM 0 HD22 LEU A 26 31.956 11.962 7.698 1.00 0.00 H new ATOM 0 HD23 LEU A 26 30.478 12.095 8.679 1.00 0.00 H new TER 449 LEU A 26