USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 240 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 156:sc= -0.115 (180deg=-0.704) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 158:sc= -0.892 (180deg=-1.53) USER MOD Single : A 16 LYS NZ :NH3+ -168:sc= -0.131 (180deg=-0.418) USER MOD Single : A 25 HIS : no HD1:sc= -0.0172 X(o=-0.017,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 57.122 -2.295 3.617 1.00 0.00 N ATOM 2 CA GLY A 1 58.071 -1.584 2.779 1.00 0.00 C ATOM 3 C GLY A 1 57.703 -0.123 2.619 1.00 0.00 C ATOM 4 O GLY A 1 56.842 0.226 1.811 1.00 0.00 O ATOM 0 H1 GLY A 1 57.411 -3.291 3.701 1.00 0.00 H new ATOM 0 H2 GLY A 1 57.100 -1.861 4.562 1.00 0.00 H new ATOM 0 H3 GLY A 1 56.175 -2.244 3.190 1.00 0.00 H new ATOM 0 HA2 GLY A 1 59.068 -1.661 3.214 1.00 0.00 H new ATOM 0 HA3 GLY A 1 58.114 -2.057 1.798 1.00 0.00 H new ATOM 10 N ARG A 2 58.358 0.736 3.394 1.00 0.00 N ATOM 11 CA ARG A 2 58.089 2.167 3.328 1.00 0.00 C ATOM 12 C ARG A 2 58.339 2.694 1.919 1.00 0.00 C ATOM 13 O ARG A 2 57.617 3.565 1.432 1.00 0.00 O ATOM 14 CB ARG A 2 58.979 2.914 4.324 1.00 0.00 C ATOM 15 CG ARG A 2 60.449 2.603 4.037 1.00 0.00 C ATOM 16 CD ARG A 2 61.316 3.168 5.163 1.00 0.00 C ATOM 17 NE ARG A 2 62.755 3.049 4.792 1.00 0.00 N ATOM 18 CZ ARG A 2 63.668 3.610 5.537 1.00 0.00 C ATOM 19 NH1 ARG A 2 64.386 2.882 6.349 1.00 0.00 N ATOM 20 NH2 ARG A 2 63.863 4.899 5.472 1.00 0.00 N ATOM 0 H ARG A 2 59.073 0.468 4.070 1.00 0.00 H new ATOM 0 HA ARG A 2 57.043 2.334 3.584 1.00 0.00 H new ATOM 0 HB2 ARG A 2 58.803 3.987 4.250 1.00 0.00 H new ATOM 0 HB3 ARG A 2 58.727 2.620 5.343 1.00 0.00 H new ATOM 0 HG2 ARG A 2 60.595 1.526 3.956 1.00 0.00 H new ATOM 0 HG3 ARG A 2 60.745 3.038 3.082 1.00 0.00 H new ATOM 0 HD2 ARG A 2 61.061 4.212 5.343 1.00 0.00 H new ATOM 0 HD3 ARG A 2 61.123 2.629 6.090 1.00 0.00 H new ATOM 0 HE ARG A 2 63.026 2.530 3.957 1.00 0.00 H new ATOM 0 HH11 ARG A 2 64.233 1.875 6.401 1.00 0.00 H new ATOM 0 HH12 ARG A 2 65.100 3.320 6.931 1.00 0.00 H new ATOM 0 HH21 ARG A 2 63.302 5.468 4.839 1.00 0.00 H new ATOM 0 HH22 ARG A 2 64.577 5.337 6.055 1.00 0.00 H new ATOM 34 N ARG A 3 59.364 2.157 1.267 1.00 0.00 N ATOM 35 CA ARG A 3 59.701 2.573 -0.089 1.00 0.00 C ATOM 36 C ARG A 3 59.841 4.092 -0.176 1.00 0.00 C ATOM 37 O ARG A 3 60.889 4.647 0.154 1.00 0.00 O ATOM 38 CB ARG A 3 58.621 2.097 -1.064 1.00 0.00 C ATOM 39 CG ARG A 3 58.635 0.568 -1.136 1.00 0.00 C ATOM 40 CD ARG A 3 57.485 0.090 -2.024 1.00 0.00 C ATOM 41 NE ARG A 3 57.465 -1.400 -2.051 1.00 0.00 N ATOM 42 CZ ARG A 3 58.357 -2.053 -2.746 1.00 0.00 C ATOM 43 NH1 ARG A 3 59.413 -2.543 -2.156 1.00 0.00 N ATOM 44 NH2 ARG A 3 58.193 -2.215 -4.031 1.00 0.00 N ATOM 0 H ARG A 3 59.973 1.436 1.653 1.00 0.00 H new ATOM 0 HA ARG A 3 60.657 2.123 -0.356 1.00 0.00 H new ATOM 0 HB2 ARG A 3 57.642 2.447 -0.738 1.00 0.00 H new ATOM 0 HB3 ARG A 3 58.797 2.520 -2.053 1.00 0.00 H new ATOM 0 HG2 ARG A 3 59.587 0.221 -1.537 1.00 0.00 H new ATOM 0 HG3 ARG A 3 58.537 0.145 -0.136 1.00 0.00 H new ATOM 0 HD2 ARG A 3 56.536 0.470 -1.645 1.00 0.00 H new ATOM 0 HD3 ARG A 3 57.605 0.481 -3.034 1.00 0.00 H new ATOM 0 HE ARG A 3 56.754 -1.910 -1.526 1.00 0.00 H new ATOM 0 HH11 ARG A 3 59.541 -2.416 -1.152 1.00 0.00 H new ATOM 0 HH12 ARG A 3 60.110 -3.053 -2.699 1.00 0.00 H new ATOM 0 HH21 ARG A 3 57.368 -1.831 -4.492 1.00 0.00 H new ATOM 0 HH22 ARG A 3 58.890 -2.725 -4.574 1.00 0.00 H new ATOM 58 N LYS A 4 58.779 4.759 -0.632 1.00 0.00 N ATOM 59 CA LYS A 4 58.788 6.219 -0.773 1.00 0.00 C ATOM 60 C LYS A 4 58.209 6.892 0.468 1.00 0.00 C ATOM 61 O LYS A 4 57.519 7.906 0.366 1.00 0.00 O ATOM 62 CB LYS A 4 57.961 6.621 -1.997 1.00 0.00 C ATOM 63 CG LYS A 4 58.378 5.771 -3.199 1.00 0.00 C ATOM 64 CD LYS A 4 57.667 6.278 -4.454 1.00 0.00 C ATOM 65 CE LYS A 4 57.958 5.336 -5.623 1.00 0.00 C ATOM 66 NZ LYS A 4 57.376 3.995 -5.339 1.00 0.00 N ATOM 0 H LYS A 4 57.904 4.315 -0.910 1.00 0.00 H new ATOM 0 HA LYS A 4 59.821 6.544 -0.896 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.899 6.484 -1.792 1.00 0.00 H new ATOM 0 HB3 LYS A 4 58.109 7.678 -2.217 1.00 0.00 H new ATOM 0 HG2 LYS A 4 59.458 5.820 -3.335 1.00 0.00 H new ATOM 0 HG3 LYS A 4 58.126 4.725 -3.023 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.593 6.335 -4.278 1.00 0.00 H new ATOM 0 HD3 LYS A 4 58.005 7.286 -4.693 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.535 5.740 -6.543 1.00 0.00 H new ATOM 0 HE3 LYS A 4 59.034 5.252 -5.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 57.204 3.494 -6.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 58.039 3.445 -4.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 56.477 4.108 -4.828 1.00 0.00 H new ATOM 80 N ARG A 5 58.493 6.327 1.636 1.00 0.00 N ATOM 81 CA ARG A 5 57.992 6.891 2.886 1.00 0.00 C ATOM 82 C ARG A 5 56.475 7.066 2.824 1.00 0.00 C ATOM 83 O ARG A 5 55.723 6.191 3.252 1.00 0.00 O ATOM 84 CB ARG A 5 58.665 8.241 3.155 1.00 0.00 C ATOM 85 CG ARG A 5 58.098 8.856 4.439 1.00 0.00 C ATOM 86 CD ARG A 5 58.969 10.037 4.871 1.00 0.00 C ATOM 87 NE ARG A 5 58.990 11.061 3.789 1.00 0.00 N ATOM 88 CZ ARG A 5 59.507 12.237 4.013 1.00 0.00 C ATOM 89 NH1 ARG A 5 60.609 12.591 3.411 1.00 0.00 N ATOM 90 NH2 ARG A 5 58.920 13.059 4.838 1.00 0.00 N ATOM 0 H ARG A 5 59.062 5.487 1.745 1.00 0.00 H new ATOM 0 HA ARG A 5 58.229 6.204 3.699 1.00 0.00 H new ATOM 0 HB2 ARG A 5 59.743 8.108 3.249 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.499 8.914 2.314 1.00 0.00 H new ATOM 0 HG2 ARG A 5 57.073 9.188 4.273 1.00 0.00 H new ATOM 0 HG3 ARG A 5 58.066 8.106 5.230 1.00 0.00 H new ATOM 0 HD2 ARG A 5 58.579 10.473 5.791 1.00 0.00 H new ATOM 0 HD3 ARG A 5 59.982 9.697 5.084 1.00 0.00 H new ATOM 0 HE ARG A 5 58.600 10.842 2.872 1.00 0.00 H new ATOM 0 HH11 ARG A 5 61.066 11.948 2.765 1.00 0.00 H new ATOM 0 HH12 ARG A 5 61.013 13.511 3.586 1.00 0.00 H new ATOM 0 HH21 ARG A 5 58.058 12.782 5.307 1.00 0.00 H new ATOM 0 HH22 ARG A 5 59.323 13.979 5.014 1.00 0.00 H new ATOM 104 N LYS A 6 56.032 8.203 2.287 1.00 0.00 N ATOM 105 CA LYS A 6 54.600 8.491 2.168 1.00 0.00 C ATOM 106 C LYS A 6 54.333 9.315 0.912 1.00 0.00 C ATOM 107 O LYS A 6 54.149 10.530 0.979 1.00 0.00 O ATOM 108 CB LYS A 6 54.115 9.264 3.401 1.00 0.00 C ATOM 109 CG LYS A 6 54.093 8.334 4.619 1.00 0.00 C ATOM 110 CD LYS A 6 53.488 9.074 5.815 1.00 0.00 C ATOM 111 CE LYS A 6 53.692 8.244 7.084 1.00 0.00 C ATOM 112 NZ LYS A 6 53.140 8.984 8.255 1.00 0.00 N ATOM 0 H LYS A 6 56.641 8.938 1.928 1.00 0.00 H new ATOM 0 HA LYS A 6 54.059 7.547 2.099 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.772 10.113 3.591 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.118 9.666 3.221 1.00 0.00 H new ATOM 0 HG2 LYS A 6 53.509 7.441 4.397 1.00 0.00 H new ATOM 0 HG3 LYS A 6 55.104 8.003 4.856 1.00 0.00 H new ATOM 0 HD2 LYS A 6 53.958 10.051 5.927 1.00 0.00 H new ATOM 0 HD3 LYS A 6 52.425 9.248 5.649 1.00 0.00 H new ATOM 0 HE2 LYS A 6 53.196 7.278 6.984 1.00 0.00 H new ATOM 0 HE3 LYS A 6 54.753 8.044 7.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 53.278 8.421 9.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 53.632 9.895 8.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 52.124 9.153 8.111 1.00 0.00 H new ATOM 126 N TRP A 7 54.314 8.640 -0.235 1.00 0.00 N ATOM 127 CA TRP A 7 54.069 9.307 -1.512 1.00 0.00 C ATOM 128 C TRP A 7 53.580 8.300 -2.547 1.00 0.00 C ATOM 129 O TRP A 7 53.298 8.656 -3.691 1.00 0.00 O ATOM 130 CB TRP A 7 55.354 9.975 -2.012 1.00 0.00 C ATOM 131 CG TRP A 7 55.697 11.133 -1.131 1.00 0.00 C ATOM 132 CD1 TRP A 7 56.755 11.183 -0.286 1.00 0.00 C ATOM 133 CD2 TRP A 7 55.001 12.406 -0.993 1.00 0.00 C ATOM 134 NE1 TRP A 7 56.755 12.406 0.364 1.00 0.00 N ATOM 135 CE2 TRP A 7 55.697 13.198 -0.034 1.00 0.00 C ATOM 136 CE3 TRP A 7 53.841 12.953 -1.600 1.00 0.00 C ATOM 137 CZ2 TRP A 7 55.258 14.488 0.311 1.00 0.00 C ATOM 138 CZ3 TRP A 7 53.396 14.251 -1.255 1.00 0.00 C ATOM 139 CH2 TRP A 7 54.103 15.016 -0.301 1.00 0.00 C ATOM 0 H TRP A 7 54.465 7.634 -0.307 1.00 0.00 H new ATOM 0 HA TRP A 7 53.303 10.068 -1.365 1.00 0.00 H new ATOM 0 HB2 TRP A 7 56.172 9.254 -2.016 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.223 10.314 -3.040 1.00 0.00 H new ATOM 0 HD1 TRP A 7 57.481 10.396 -0.143 1.00 0.00 H new ATOM 0 HE1 TRP A 7 57.452 12.687 1.053 1.00 0.00 H new ATOM 0 HE3 TRP A 7 53.294 12.375 -2.330 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 55.802 15.071 1.040 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 52.512 14.659 -1.723 1.00 0.00 H new ATOM 0 HH2 TRP A 7 53.759 16.006 -0.040 1.00 0.00 H new ATOM 150 N LEU A 8 53.477 7.041 -2.133 1.00 0.00 N ATOM 151 CA LEU A 8 53.016 5.983 -3.027 1.00 0.00 C ATOM 152 C LEU A 8 51.500 6.071 -3.204 1.00 0.00 C ATOM 153 O LEU A 8 50.925 5.365 -4.031 1.00 0.00 O ATOM 154 CB LEU A 8 53.397 4.607 -2.455 1.00 0.00 C ATOM 155 CG LEU A 8 53.112 4.562 -0.920 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.524 3.202 -0.525 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.411 4.790 -0.127 1.00 0.00 C ATOM 0 H LEU A 8 53.705 6.729 -1.189 1.00 0.00 H new ATOM 0 HA LEU A 8 53.495 6.109 -3.998 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.830 3.825 -2.960 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.452 4.407 -2.642 1.00 0.00 H new ATOM 0 HG LEU A 8 52.397 5.351 -0.687 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.331 3.187 0.548 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.591 3.039 -1.064 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.232 2.412 -0.778 1.00 0.00 H new ATOM 0 HD21 LEU A 8 54.196 4.756 0.941 1.00 0.00 H new ATOM 0 HD22 LEU A 8 55.131 4.011 -0.377 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.827 5.765 -0.382 1.00 0.00 H new ATOM 169 N ARG A 9 50.871 6.942 -2.418 1.00 0.00 N ATOM 170 CA ARG A 9 49.425 7.133 -2.480 1.00 0.00 C ATOM 171 C ARG A 9 48.687 5.863 -2.071 1.00 0.00 C ATOM 172 O ARG A 9 47.652 5.528 -2.648 1.00 0.00 O ATOM 173 CB ARG A 9 48.980 7.551 -3.895 1.00 0.00 C ATOM 174 CG ARG A 9 49.833 8.725 -4.423 1.00 0.00 C ATOM 175 CD ARG A 9 49.311 10.056 -3.868 1.00 0.00 C ATOM 176 NE ARG A 9 47.901 10.259 -4.310 1.00 0.00 N ATOM 177 CZ ARG A 9 47.367 11.452 -4.277 1.00 0.00 C ATOM 178 NH1 ARG A 9 46.140 11.627 -4.681 1.00 0.00 N ATOM 179 NH2 ARG A 9 48.063 12.466 -3.841 1.00 0.00 N ATOM 0 H ARG A 9 51.342 7.528 -1.729 1.00 0.00 H new ATOM 0 HA ARG A 9 49.174 7.930 -1.780 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.066 6.701 -4.572 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.929 7.840 -3.878 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.874 8.586 -4.133 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.805 8.742 -5.513 1.00 0.00 H new ATOM 0 HD2 ARG A 9 49.366 10.055 -2.779 1.00 0.00 H new ATOM 0 HD3 ARG A 9 49.935 10.878 -4.218 1.00 0.00 H new ATOM 0 HE ARG A 9 47.352 9.465 -4.639 1.00 0.00 H new ATOM 0 HH11 ARG A 9 45.597 10.834 -5.022 1.00 0.00 H new ATOM 0 HH12 ARG A 9 45.722 12.557 -4.656 1.00 0.00 H new ATOM 0 HH21 ARG A 9 49.023 12.328 -3.526 1.00 0.00 H new ATOM 0 HH22 ARG A 9 47.647 13.397 -3.815 1.00 0.00 H new ATOM 193 N ARG A 10 49.209 5.159 -1.063 1.00 0.00 N ATOM 194 CA ARG A 10 48.564 3.932 -0.587 1.00 0.00 C ATOM 195 C ARG A 10 47.058 4.168 -0.427 1.00 0.00 C ATOM 196 O ARG A 10 46.267 3.795 -1.293 1.00 0.00 O ATOM 197 CB ARG A 10 49.190 3.471 0.758 1.00 0.00 C ATOM 198 CG ARG A 10 49.819 4.666 1.493 1.00 0.00 C ATOM 199 CD ARG A 10 50.137 4.279 2.941 1.00 0.00 C ATOM 200 NE ARG A 10 48.875 4.227 3.733 1.00 0.00 N ATOM 201 CZ ARG A 10 48.316 5.332 4.148 1.00 0.00 C ATOM 202 NH1 ARG A 10 47.338 5.283 5.011 1.00 0.00 N ATOM 203 NH2 ARG A 10 48.736 6.483 3.701 1.00 0.00 N ATOM 0 H ARG A 10 50.064 5.412 -0.567 1.00 0.00 H new ATOM 0 HA ARG A 10 48.723 3.142 -1.321 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.425 3.012 1.384 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.948 2.710 0.572 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.730 4.979 0.983 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.136 5.515 1.476 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.635 3.310 2.968 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.824 5.003 3.379 1.00 0.00 H new ATOM 0 HE ARG A 10 48.447 3.327 3.951 1.00 0.00 H new ATOM 0 HH11 ARG A 10 47.011 4.382 5.361 1.00 0.00 H new ATOM 0 HH12 ARG A 10 46.901 6.145 5.336 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.501 6.520 3.027 1.00 0.00 H new ATOM 0 HH22 ARG A 10 48.299 7.346 4.025 1.00 0.00 H new ATOM 217 N ILE A 11 46.674 4.803 0.682 1.00 0.00 N ATOM 218 CA ILE A 11 45.266 5.107 0.954 1.00 0.00 C ATOM 219 C ILE A 11 45.003 6.582 0.642 1.00 0.00 C ATOM 220 O ILE A 11 43.854 7.007 0.541 1.00 0.00 O ATOM 221 CB ILE A 11 44.927 4.785 2.454 1.00 0.00 C ATOM 222 CG1 ILE A 11 44.478 3.305 2.596 1.00 0.00 C ATOM 223 CG2 ILE A 11 43.839 5.722 3.025 1.00 0.00 C ATOM 224 CD1 ILE A 11 42.990 3.127 2.233 1.00 0.00 C ATOM 0 H ILE A 11 47.318 5.117 1.408 1.00 0.00 H new ATOM 0 HA ILE A 11 44.626 4.491 0.322 1.00 0.00 H new ATOM 0 HB ILE A 11 45.836 4.951 3.032 1.00 0.00 H new ATOM 0 HG12 ILE A 11 45.089 2.675 1.949 1.00 0.00 H new ATOM 0 HG13 ILE A 11 44.646 2.969 3.619 1.00 0.00 H new ATOM 0 HG21 ILE A 11 43.641 5.459 4.064 1.00 0.00 H new ATOM 0 HG22 ILE A 11 44.184 6.755 2.972 1.00 0.00 H new ATOM 0 HG23 ILE A 11 42.924 5.615 2.442 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.711 2.079 2.344 1.00 0.00 H new ATOM 0 HD12 ILE A 11 42.378 3.738 2.897 1.00 0.00 H new ATOM 0 HD13 ILE A 11 42.827 3.438 1.201 1.00 0.00 H new ATOM 236 N GLY A 12 46.071 7.355 0.475 1.00 0.00 N ATOM 237 CA GLY A 12 45.916 8.761 0.162 1.00 0.00 C ATOM 238 C GLY A 12 45.122 8.942 -1.109 1.00 0.00 C ATOM 239 O GLY A 12 44.343 9.884 -1.243 1.00 0.00 O ATOM 0 H GLY A 12 47.036 7.034 0.551 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.414 9.268 0.986 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.897 9.224 0.053 1.00 0.00 H new ATOM 243 N LYS A 13 45.302 8.015 -2.040 1.00 0.00 N ATOM 244 CA LYS A 13 44.575 8.064 -3.298 1.00 0.00 C ATOM 245 C LYS A 13 43.085 8.218 -3.020 1.00 0.00 C ATOM 246 O LYS A 13 42.312 8.618 -3.889 1.00 0.00 O ATOM 247 CB LYS A 13 44.812 6.771 -4.073 1.00 0.00 C ATOM 248 CG LYS A 13 44.045 6.815 -5.395 1.00 0.00 C ATOM 249 CD LYS A 13 44.484 5.645 -6.284 1.00 0.00 C ATOM 250 CE LYS A 13 44.248 4.312 -5.558 1.00 0.00 C ATOM 251 NZ LYS A 13 42.939 4.351 -4.847 1.00 0.00 N ATOM 0 H LYS A 13 45.941 7.225 -1.948 1.00 0.00 H new ATOM 0 HA LYS A 13 44.926 8.912 -3.885 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.877 6.640 -4.264 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.486 5.916 -3.481 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.973 6.760 -5.207 1.00 0.00 H new ATOM 0 HG3 LYS A 13 44.231 7.761 -5.904 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.927 5.661 -7.221 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.539 5.748 -6.538 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.259 3.490 -6.274 1.00 0.00 H new ATOM 0 HE3 LYS A 13 45.053 4.127 -4.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 42.606 3.380 -4.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.053 4.840 -3.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 42.243 4.860 -5.428 1.00 0.00 H new ATOM 265 N GLY A 14 42.697 7.884 -1.789 1.00 0.00 N ATOM 266 CA GLY A 14 41.309 7.967 -1.366 1.00 0.00 C ATOM 267 C GLY A 14 41.004 9.262 -0.638 1.00 0.00 C ATOM 268 O GLY A 14 39.991 9.907 -0.912 1.00 0.00 O ATOM 0 H GLY A 14 43.335 7.551 -1.066 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.660 7.882 -2.238 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.079 7.124 -0.714 1.00 0.00 H new ATOM 272 N VAL A 15 41.877 9.648 0.304 1.00 0.00 N ATOM 273 CA VAL A 15 41.669 10.884 1.079 1.00 0.00 C ATOM 274 C VAL A 15 42.613 11.994 0.623 1.00 0.00 C ATOM 275 O VAL A 15 42.208 13.151 0.513 1.00 0.00 O ATOM 276 CB VAL A 15 41.886 10.639 2.586 1.00 0.00 C ATOM 277 CG1 VAL A 15 40.788 9.712 3.112 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.254 9.989 2.821 1.00 0.00 C ATOM 0 H VAL A 15 42.723 9.132 0.547 1.00 0.00 H new ATOM 0 HA VAL A 15 40.639 11.194 0.904 1.00 0.00 H new ATOM 0 HB VAL A 15 41.848 11.593 3.112 1.00 0.00 H new ATOM 0 HG11 VAL A 15 40.939 9.537 4.177 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.814 10.176 2.955 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.828 8.762 2.579 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.398 9.820 3.888 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.300 9.036 2.293 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.039 10.648 2.449 1.00 0.00 H new ATOM 288 N LYS A 16 43.869 11.649 0.361 1.00 0.00 N ATOM 289 CA LYS A 16 44.841 12.646 -0.076 1.00 0.00 C ATOM 290 C LYS A 16 44.401 13.284 -1.390 1.00 0.00 C ATOM 291 O LYS A 16 44.649 14.466 -1.624 1.00 0.00 O ATOM 292 CB LYS A 16 46.222 12.013 -0.243 1.00 0.00 C ATOM 293 CG LYS A 16 47.266 13.113 -0.455 1.00 0.00 C ATOM 294 CD LYS A 16 48.658 12.486 -0.562 1.00 0.00 C ATOM 295 CE LYS A 16 49.721 13.584 -0.500 1.00 0.00 C ATOM 296 NZ LYS A 16 49.448 14.601 -1.555 1.00 0.00 N ATOM 0 H LYS A 16 44.235 10.700 0.442 1.00 0.00 H new ATOM 0 HA LYS A 16 44.899 13.420 0.689 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.473 11.424 0.639 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.220 11.330 -1.092 1.00 0.00 H new ATOM 0 HG2 LYS A 16 47.038 13.675 -1.361 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.237 13.820 0.374 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.810 11.773 0.248 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.747 11.931 -1.496 1.00 0.00 H new ATOM 0 HE2 LYS A 16 49.716 14.054 0.483 1.00 0.00 H new ATOM 0 HE3 LYS A 16 50.712 13.154 -0.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.269 15.232 -1.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.272 14.122 -2.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 48.612 15.160 -1.291 1.00 0.00 H new ATOM 310 N ILE A 17 43.741 12.503 -2.243 1.00 0.00 N ATOM 311 CA ILE A 17 43.269 13.023 -3.522 1.00 0.00 C ATOM 312 C ILE A 17 42.258 14.147 -3.292 1.00 0.00 C ATOM 313 O ILE A 17 41.756 14.752 -4.239 1.00 0.00 O ATOM 314 CB ILE A 17 42.612 11.898 -4.363 1.00 0.00 C ATOM 315 CG1 ILE A 17 42.324 12.403 -5.798 1.00 0.00 C ATOM 316 CG2 ILE A 17 41.306 11.445 -3.689 1.00 0.00 C ATOM 317 CD1 ILE A 17 42.116 11.215 -6.748 1.00 0.00 C ATOM 0 H ILE A 17 43.524 11.521 -2.074 1.00 0.00 H new ATOM 0 HA ILE A 17 44.127 13.414 -4.068 1.00 0.00 H new ATOM 0 HB ILE A 17 43.296 11.051 -4.423 1.00 0.00 H new ATOM 0 HG12 ILE A 17 41.437 13.036 -5.797 1.00 0.00 H new ATOM 0 HG13 ILE A 17 43.154 13.017 -6.148 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.846 10.654 -4.282 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.524 11.069 -2.689 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.621 12.290 -3.618 1.00 0.00 H new ATOM 0 HD11 ILE A 17 41.914 11.584 -7.754 1.00 0.00 H new ATOM 0 HD12 ILE A 17 43.015 10.598 -6.761 1.00 0.00 H new ATOM 0 HD13 ILE A 17 41.271 10.618 -6.404 1.00 0.00 H new ATOM 329 N ILE A 18 41.960 14.414 -2.021 1.00 0.00 N ATOM 330 CA ILE A 18 41.003 15.456 -1.658 1.00 0.00 C ATOM 331 C ILE A 18 39.615 15.100 -2.179 1.00 0.00 C ATOM 332 O ILE A 18 39.160 15.643 -3.186 1.00 0.00 O ATOM 333 CB ILE A 18 41.414 16.835 -2.230 1.00 0.00 C ATOM 334 CG1 ILE A 18 42.910 17.071 -1.965 1.00 0.00 C ATOM 335 CG2 ILE A 18 40.590 17.940 -1.555 1.00 0.00 C ATOM 336 CD1 ILE A 18 43.310 18.484 -2.412 1.00 0.00 C ATOM 0 H ILE A 18 42.368 13.922 -1.226 1.00 0.00 H new ATOM 0 HA ILE A 18 40.991 15.520 -0.570 1.00 0.00 H new ATOM 0 HB ILE A 18 41.227 16.854 -3.304 1.00 0.00 H new ATOM 0 HG12 ILE A 18 43.124 16.943 -0.904 1.00 0.00 H new ATOM 0 HG13 ILE A 18 43.503 16.330 -2.501 1.00 0.00 H new ATOM 0 HG21 ILE A 18 40.881 18.909 -1.959 1.00 0.00 H new ATOM 0 HG22 ILE A 18 39.530 17.771 -1.745 1.00 0.00 H new ATOM 0 HG23 ILE A 18 40.773 17.925 -0.481 1.00 0.00 H new ATOM 0 HD11 ILE A 18 44.371 18.640 -2.219 1.00 0.00 H new ATOM 0 HD12 ILE A 18 43.114 18.597 -3.478 1.00 0.00 H new ATOM 0 HD13 ILE A 18 42.729 19.220 -1.856 1.00 0.00 H new ATOM 348 N GLY A 19 38.945 14.183 -1.486 1.00 0.00 N ATOM 349 CA GLY A 19 37.616 13.766 -1.891 1.00 0.00 C ATOM 350 C GLY A 19 36.965 12.854 -0.869 1.00 0.00 C ATOM 351 O GLY A 19 36.216 11.944 -1.223 1.00 0.00 O ATOM 0 H GLY A 19 39.301 13.721 -0.649 1.00 0.00 H new ATOM 0 HA2 GLY A 19 36.991 14.646 -2.040 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.675 13.251 -2.850 1.00 0.00 H new ATOM 355 N GLY A 20 37.252 13.100 0.405 1.00 0.00 N ATOM 356 CA GLY A 20 36.685 12.294 1.468 1.00 0.00 C ATOM 357 C GLY A 20 37.063 12.814 2.841 1.00 0.00 C ATOM 358 O GLY A 20 37.703 13.859 2.964 1.00 0.00 O ATOM 0 H GLY A 20 37.870 13.847 0.720 1.00 0.00 H new ATOM 0 HA2 GLY A 20 35.599 12.280 1.372 1.00 0.00 H new ATOM 0 HA3 GLY A 20 37.027 11.264 1.364 1.00 0.00 H new ATOM 362 N ALA A 21 36.662 12.085 3.878 1.00 0.00 N ATOM 363 CA ALA A 21 36.963 12.491 5.246 1.00 0.00 C ATOM 364 C ALA A 21 36.516 13.929 5.477 1.00 0.00 C ATOM 365 O ALA A 21 36.867 14.550 6.481 1.00 0.00 O ATOM 366 CB ALA A 21 38.456 12.361 5.508 1.00 0.00 C ATOM 0 H ALA A 21 36.132 11.217 3.798 1.00 0.00 H new ATOM 0 HA ALA A 21 36.423 11.841 5.934 1.00 0.00 H new ATOM 0 HB1 ALA A 21 38.674 12.666 6.532 1.00 0.00 H new ATOM 0 HB2 ALA A 21 38.762 11.324 5.365 1.00 0.00 H new ATOM 0 HB3 ALA A 21 39.004 12.999 4.815 1.00 0.00 H new ATOM 372 N ALA A 22 35.736 14.451 4.536 1.00 0.00 N ATOM 373 CA ALA A 22 35.236 15.815 4.630 1.00 0.00 C ATOM 374 C ALA A 22 34.231 16.078 3.514 1.00 0.00 C ATOM 375 O ALA A 22 33.130 16.572 3.758 1.00 0.00 O ATOM 376 CB ALA A 22 36.392 16.799 4.531 1.00 0.00 C ATOM 0 H ALA A 22 35.437 13.949 3.700 1.00 0.00 H new ATOM 0 HA ALA A 22 34.740 15.946 5.592 1.00 0.00 H new ATOM 0 HB1 ALA A 22 36.010 17.817 4.602 1.00 0.00 H new ATOM 0 HB2 ALA A 22 37.095 16.617 5.344 1.00 0.00 H new ATOM 0 HB3 ALA A 22 36.900 16.668 3.576 1.00 0.00 H new ATOM 382 N LEU A 23 34.618 15.736 2.287 1.00 0.00 N ATOM 383 CA LEU A 23 33.745 15.927 1.129 1.00 0.00 C ATOM 384 C LEU A 23 32.781 14.751 0.997 1.00 0.00 C ATOM 385 O LEU A 23 32.777 14.051 -0.016 1.00 0.00 O ATOM 386 CB LEU A 23 34.594 16.045 -0.146 1.00 0.00 C ATOM 387 CG LEU A 23 33.729 16.532 -1.336 1.00 0.00 C ATOM 388 CD1 LEU A 23 33.590 18.064 -1.320 1.00 0.00 C ATOM 389 CD2 LEU A 23 34.387 16.114 -2.657 1.00 0.00 C ATOM 0 H LEU A 23 35.526 15.327 2.068 1.00 0.00 H new ATOM 0 HA LEU A 23 33.170 16.842 1.268 1.00 0.00 H new ATOM 0 HB2 LEU A 23 35.416 16.741 0.021 1.00 0.00 H new ATOM 0 HB3 LEU A 23 35.038 15.078 -0.384 1.00 0.00 H new ATOM 0 HG LEU A 23 32.741 16.081 -1.245 1.00 0.00 H new ATOM 0 HD11 LEU A 23 32.979 18.383 -2.164 1.00 0.00 H new ATOM 0 HD12 LEU A 23 33.115 18.377 -0.390 1.00 0.00 H new ATOM 0 HD13 LEU A 23 34.577 18.520 -1.394 1.00 0.00 H new ATOM 0 HD21 LEU A 23 33.777 16.458 -3.492 1.00 0.00 H new ATOM 0 HD22 LEU A 23 35.380 16.559 -2.726 1.00 0.00 H new ATOM 0 HD23 LEU A 23 34.473 15.028 -2.693 1.00 0.00 H new ATOM 401 N ASP A 24 31.970 14.539 2.029 1.00 0.00 N ATOM 402 CA ASP A 24 31.006 13.442 2.021 1.00 0.00 C ATOM 403 C ASP A 24 29.939 13.661 3.089 1.00 0.00 C ATOM 404 O ASP A 24 28.836 13.121 2.997 1.00 0.00 O ATOM 405 CB ASP A 24 31.725 12.116 2.278 1.00 0.00 C ATOM 406 CG ASP A 24 30.708 10.973 2.268 1.00 0.00 C ATOM 407 OD1 ASP A 24 30.649 10.249 3.248 1.00 0.00 O ATOM 408 OD2 ASP A 24 30.005 10.841 1.280 1.00 0.00 O ATOM 0 H ASP A 24 31.960 15.107 2.876 1.00 0.00 H new ATOM 0 HA ASP A 24 30.524 13.411 1.044 1.00 0.00 H new ATOM 0 HB2 ASP A 24 32.484 11.948 1.514 1.00 0.00 H new ATOM 0 HB3 ASP A 24 32.240 12.150 3.238 1.00 0.00 H new ATOM 413 N HIS A 25 30.271 14.456 4.099 1.00 0.00 N ATOM 414 CA HIS A 25 29.332 14.738 5.178 1.00 0.00 C ATOM 415 C HIS A 25 28.218 15.661 4.690 1.00 0.00 C ATOM 416 O HIS A 25 27.043 15.296 4.715 1.00 0.00 O ATOM 417 CB HIS A 25 30.062 15.395 6.351 1.00 0.00 C ATOM 418 CG HIS A 25 31.160 14.486 6.829 1.00 0.00 C ATOM 419 ND1 HIS A 25 30.979 13.120 6.971 1.00 0.00 N ATOM 420 CD2 HIS A 25 32.459 14.734 7.203 1.00 0.00 C ATOM 421 CE1 HIS A 25 32.139 12.600 7.411 1.00 0.00 C ATOM 422 NE2 HIS A 25 33.074 13.540 7.569 1.00 0.00 N ATOM 0 H HIS A 25 31.177 14.914 4.194 1.00 0.00 H new ATOM 0 HA HIS A 25 28.893 13.796 5.506 1.00 0.00 H new ATOM 0 HB2 HIS A 25 30.478 16.355 6.043 1.00 0.00 H new ATOM 0 HB3 HIS A 25 29.362 15.596 7.162 1.00 0.00 H new ATOM 0 HD2 HIS A 25 32.930 15.706 7.212 1.00 0.00 H new ATOM 0 HE1 HIS A 25 32.295 11.550 7.612 1.00 0.00 H new ATOM 0 HE2 HIS A 25 34.034 13.411 7.889 1.00 0.00 H new ATOM 430 N LEU A 26 28.597 16.856 4.249 1.00 0.00 N ATOM 431 CA LEU A 26 27.625 17.828 3.757 1.00 0.00 C ATOM 432 C LEU A 26 26.627 17.172 2.800 1.00 0.00 C ATOM 433 O LEU A 26 25.596 17.757 2.466 1.00 0.00 O ATOM 434 CB LEU A 26 28.352 18.993 3.061 1.00 0.00 C ATOM 435 CG LEU A 26 28.875 18.579 1.673 1.00 0.00 C ATOM 436 CD1 LEU A 26 29.779 19.689 1.129 1.00 0.00 C ATOM 437 CD2 LEU A 26 29.677 17.273 1.774 1.00 0.00 C ATOM 0 H LEU A 26 29.566 17.175 4.222 1.00 0.00 H new ATOM 0 HA LEU A 26 27.066 18.216 4.609 1.00 0.00 H new ATOM 0 HB2 LEU A 26 27.672 19.839 2.958 1.00 0.00 H new ATOM 0 HB3 LEU A 26 29.184 19.327 3.681 1.00 0.00 H new ATOM 0 HG LEU A 26 28.029 18.422 1.003 1.00 0.00 H new ATOM 0 HD11 LEU A 26 30.154 19.404 0.146 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.209 20.614 1.046 1.00 0.00 H new ATOM 0 HD13 LEU A 26 30.618 19.840 1.808 1.00 0.00 H new ATOM 0 HD21 LEU A 26 30.041 16.992 0.786 1.00 0.00 H new ATOM 0 HD22 LEU A 26 30.524 17.417 2.445 1.00 0.00 H new ATOM 0 HD23 LEU A 26 29.036 16.482 2.163 1.00 0.00 H new TER 449 LEU A 26