USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 240 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -157:sc= -0.0262 (180deg=-0.34) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 165:sc= -3.76! (180deg=-4.82!) USER MOD Single : A 25 HIS : no HD1:sc= -0.898 K(o=-0.9,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 54.867 -2.073 3.588 1.00 0.00 N ATOM 2 CA GLY A 1 55.646 -1.908 2.376 1.00 0.00 C ATOM 3 C GLY A 1 56.213 -0.507 2.252 1.00 0.00 C ATOM 4 O GLY A 1 55.634 0.351 1.587 1.00 0.00 O ATOM 0 H1 GLY A 1 54.498 -3.044 3.634 1.00 0.00 H new ATOM 0 H2 GLY A 1 55.470 -1.892 4.416 1.00 0.00 H new ATOM 0 H3 GLY A 1 54.073 -1.401 3.585 1.00 0.00 H new ATOM 0 HA2 GLY A 1 56.461 -2.631 2.368 1.00 0.00 H new ATOM 0 HA3 GLY A 1 55.020 -2.124 1.510 1.00 0.00 H new ATOM 10 N ARG A 2 57.352 -0.277 2.898 1.00 0.00 N ATOM 11 CA ARG A 2 57.994 1.032 2.852 1.00 0.00 C ATOM 12 C ARG A 2 58.637 1.267 1.489 1.00 0.00 C ATOM 13 O ARG A 2 59.860 1.215 1.352 1.00 0.00 O ATOM 14 CB ARG A 2 59.060 1.128 3.946 1.00 0.00 C ATOM 15 CG ARG A 2 58.389 1.067 5.319 1.00 0.00 C ATOM 16 CD ARG A 2 59.434 1.305 6.411 1.00 0.00 C ATOM 17 NE ARG A 2 58.833 1.020 7.743 1.00 0.00 N ATOM 18 CZ ARG A 2 59.588 0.991 8.807 1.00 0.00 C ATOM 19 NH1 ARG A 2 59.212 1.613 9.891 1.00 0.00 N ATOM 20 NH2 ARG A 2 60.719 0.339 8.787 1.00 0.00 N ATOM 0 H ARG A 2 57.846 -0.974 3.455 1.00 0.00 H new ATOM 0 HA ARG A 2 57.234 1.795 3.017 1.00 0.00 H new ATOM 0 HB2 ARG A 2 59.776 0.313 3.843 1.00 0.00 H new ATOM 0 HB3 ARG A 2 59.619 2.058 3.844 1.00 0.00 H new ATOM 0 HG2 ARG A 2 57.602 1.818 5.384 1.00 0.00 H new ATOM 0 HG3 ARG A 2 57.915 0.096 5.461 1.00 0.00 H new ATOM 0 HD2 ARG A 2 60.300 0.664 6.246 1.00 0.00 H new ATOM 0 HD3 ARG A 2 59.788 2.335 6.373 1.00 0.00 H new ATOM 0 HE ARG A 2 57.831 0.847 7.824 1.00 0.00 H new ATOM 0 HH11 ARG A 2 58.328 2.122 9.907 1.00 0.00 H new ATOM 0 HH12 ARG A 2 59.802 1.590 10.723 1.00 0.00 H new ATOM 0 HH21 ARG A 2 61.012 -0.148 7.940 1.00 0.00 H new ATOM 0 HH22 ARG A 2 61.309 0.316 9.619 1.00 0.00 H new ATOM 34 N ARG A 3 57.807 1.525 0.485 1.00 0.00 N ATOM 35 CA ARG A 3 58.304 1.764 -0.864 1.00 0.00 C ATOM 36 C ARG A 3 59.091 3.071 -0.921 1.00 0.00 C ATOM 37 O ARG A 3 60.183 3.125 -1.486 1.00 0.00 O ATOM 38 CB ARG A 3 57.136 1.825 -1.850 1.00 0.00 C ATOM 39 CG ARG A 3 56.433 0.466 -1.892 1.00 0.00 C ATOM 40 CD ARG A 3 55.201 0.555 -2.794 1.00 0.00 C ATOM 41 NE ARG A 3 55.611 1.021 -4.148 1.00 0.00 N ATOM 42 CZ ARG A 3 56.343 0.254 -4.908 1.00 0.00 C ATOM 43 NH1 ARG A 3 57.590 0.565 -5.141 1.00 0.00 N ATOM 44 NH2 ARG A 3 55.830 -0.824 -5.436 1.00 0.00 N ATOM 0 H ARG A 3 56.792 1.574 0.579 1.00 0.00 H new ATOM 0 HA ARG A 3 58.965 0.942 -1.138 1.00 0.00 H new ATOM 0 HB2 ARG A 3 56.432 2.601 -1.549 1.00 0.00 H new ATOM 0 HB3 ARG A 3 57.498 2.090 -2.843 1.00 0.00 H new ATOM 0 HG2 ARG A 3 57.116 -0.297 -2.266 1.00 0.00 H new ATOM 0 HG3 ARG A 3 56.139 0.166 -0.886 1.00 0.00 H new ATOM 0 HD2 ARG A 3 54.717 -0.419 -2.864 1.00 0.00 H new ATOM 0 HD3 ARG A 3 54.472 1.243 -2.366 1.00 0.00 H new ATOM 0 HE ARG A 3 55.319 1.940 -4.481 1.00 0.00 H new ATOM 0 HH11 ARG A 3 57.991 1.407 -4.729 1.00 0.00 H new ATOM 0 HH12 ARG A 3 58.163 -0.034 -5.735 1.00 0.00 H new ATOM 0 HH21 ARG A 3 54.856 -1.067 -5.254 1.00 0.00 H new ATOM 0 HH22 ARG A 3 56.403 -1.423 -6.030 1.00 0.00 H new ATOM 58 N LYS A 4 58.529 4.122 -0.332 1.00 0.00 N ATOM 59 CA LYS A 4 59.189 5.422 -0.323 1.00 0.00 C ATOM 60 C LYS A 4 58.470 6.383 0.624 1.00 0.00 C ATOM 61 O LYS A 4 57.786 7.307 0.185 1.00 0.00 O ATOM 62 CB LYS A 4 59.216 6.004 -1.743 1.00 0.00 C ATOM 63 CG LYS A 4 57.858 5.783 -2.414 1.00 0.00 C ATOM 64 CD LYS A 4 57.786 6.596 -3.711 1.00 0.00 C ATOM 65 CE LYS A 4 56.575 6.149 -4.532 1.00 0.00 C ATOM 66 NZ LYS A 4 56.403 7.062 -5.699 1.00 0.00 N ATOM 0 H LYS A 4 57.626 4.100 0.141 1.00 0.00 H new ATOM 0 HA LYS A 4 60.212 5.291 0.029 1.00 0.00 H new ATOM 0 HB2 LYS A 4 59.446 7.069 -1.706 1.00 0.00 H new ATOM 0 HB3 LYS A 4 60.003 5.528 -2.327 1.00 0.00 H new ATOM 0 HG2 LYS A 4 57.715 4.724 -2.629 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.055 6.083 -1.740 1.00 0.00 H new ATOM 0 HD2 LYS A 4 57.710 7.659 -3.482 1.00 0.00 H new ATOM 0 HD3 LYS A 4 58.700 6.459 -4.289 1.00 0.00 H new ATOM 0 HE2 LYS A 4 56.713 5.124 -4.876 1.00 0.00 H new ATOM 0 HE3 LYS A 4 55.678 6.160 -3.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 55.580 6.759 -6.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 56.253 8.034 -5.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 57.256 7.030 -6.293 1.00 0.00 H new ATOM 80 N ARG A 5 58.636 6.158 1.922 1.00 0.00 N ATOM 81 CA ARG A 5 58.002 7.010 2.924 1.00 0.00 C ATOM 82 C ARG A 5 56.504 7.124 2.662 1.00 0.00 C ATOM 83 O ARG A 5 55.996 6.609 1.666 1.00 0.00 O ATOM 84 CB ARG A 5 58.635 8.403 2.899 1.00 0.00 C ATOM 85 CG ARG A 5 60.145 8.282 3.119 1.00 0.00 C ATOM 86 CD ARG A 5 60.803 9.648 2.916 1.00 0.00 C ATOM 87 NE ARG A 5 60.377 10.571 4.005 1.00 0.00 N ATOM 88 CZ ARG A 5 60.911 11.758 4.100 1.00 0.00 C ATOM 89 NH1 ARG A 5 60.236 12.737 4.637 1.00 0.00 N ATOM 90 NH2 ARG A 5 62.121 11.966 3.658 1.00 0.00 N ATOM 0 H ARG A 5 59.200 5.399 2.305 1.00 0.00 H new ATOM 0 HA ARG A 5 58.153 6.560 3.905 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.434 8.888 1.944 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.193 9.029 3.674 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.348 7.915 4.125 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.567 7.556 2.424 1.00 0.00 H new ATOM 0 HD2 ARG A 5 61.888 9.545 2.916 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.522 10.058 1.946 1.00 0.00 H new ATOM 0 HE ARG A 5 59.668 10.275 4.676 1.00 0.00 H new ATOM 0 HH11 ARG A 5 59.290 12.575 4.983 1.00 0.00 H new ATOM 0 HH12 ARG A 5 60.654 13.664 4.711 1.00 0.00 H new ATOM 0 HH21 ARG A 5 62.649 11.201 3.238 1.00 0.00 H new ATOM 0 HH22 ARG A 5 62.539 12.894 3.732 1.00 0.00 H new ATOM 104 N LYS A 6 55.802 7.804 3.565 1.00 0.00 N ATOM 105 CA LYS A 6 54.359 7.981 3.425 1.00 0.00 C ATOM 106 C LYS A 6 54.057 9.027 2.354 1.00 0.00 C ATOM 107 O LYS A 6 53.983 10.222 2.642 1.00 0.00 O ATOM 108 CB LYS A 6 53.753 8.420 4.767 1.00 0.00 C ATOM 109 CG LYS A 6 53.679 7.227 5.732 1.00 0.00 C ATOM 110 CD LYS A 6 55.069 6.587 5.894 1.00 0.00 C ATOM 111 CE LYS A 6 55.104 5.729 7.163 1.00 0.00 C ATOM 112 NZ LYS A 6 55.128 6.617 8.362 1.00 0.00 N ATOM 0 H LYS A 6 56.205 8.238 4.395 1.00 0.00 H new ATOM 0 HA LYS A 6 53.916 7.031 3.125 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.358 9.214 5.205 1.00 0.00 H new ATOM 0 HB3 LYS A 6 52.756 8.830 4.607 1.00 0.00 H new ATOM 0 HG2 LYS A 6 53.307 7.557 6.702 1.00 0.00 H new ATOM 0 HG3 LYS A 6 52.972 6.488 5.355 1.00 0.00 H new ATOM 0 HD2 LYS A 6 55.300 5.973 5.023 1.00 0.00 H new ATOM 0 HD3 LYS A 6 55.832 7.363 5.948 1.00 0.00 H new ATOM 0 HE2 LYS A 6 54.232 5.076 7.198 1.00 0.00 H new ATOM 0 HE3 LYS A 6 55.984 5.085 7.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 55.533 6.100 9.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 55.709 7.456 8.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 54.159 6.914 8.593 1.00 0.00 H new ATOM 126 N TRP A 7 53.883 8.569 1.119 1.00 0.00 N ATOM 127 CA TRP A 7 53.589 9.473 0.011 1.00 0.00 C ATOM 128 C TRP A 7 53.188 8.680 -1.228 1.00 0.00 C ATOM 129 O TRP A 7 52.788 9.252 -2.241 1.00 0.00 O ATOM 130 CB TRP A 7 54.815 10.331 -0.304 1.00 0.00 C ATOM 131 CG TRP A 7 54.454 11.357 -1.331 1.00 0.00 C ATOM 132 CD1 TRP A 7 53.736 12.479 -1.090 1.00 0.00 C ATOM 133 CD2 TRP A 7 54.778 11.374 -2.752 1.00 0.00 C ATOM 134 NE1 TRP A 7 53.599 13.188 -2.271 1.00 0.00 N ATOM 135 CE2 TRP A 7 54.221 12.553 -3.326 1.00 0.00 C ATOM 136 CE3 TRP A 7 55.496 10.490 -3.598 1.00 0.00 C ATOM 137 CZ2 TRP A 7 54.369 12.846 -4.693 1.00 0.00 C ATOM 138 CZ3 TRP A 7 55.649 10.782 -4.975 1.00 0.00 C ATOM 139 CH2 TRP A 7 55.086 11.958 -5.521 1.00 0.00 C ATOM 0 H TRP A 7 53.940 7.584 0.860 1.00 0.00 H new ATOM 0 HA TRP A 7 52.761 10.120 0.301 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.174 10.819 0.602 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.627 9.703 -0.671 1.00 0.00 H new ATOM 0 HD1 TRP A 7 53.335 12.773 -0.131 1.00 0.00 H new ATOM 0 HE1 TRP A 7 53.099 14.073 -2.351 1.00 0.00 H new ATOM 0 HE3 TRP A 7 55.929 9.589 -3.189 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 53.936 13.745 -5.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 56.198 10.103 -5.611 1.00 0.00 H new ATOM 0 HH2 TRP A 7 55.205 12.176 -6.572 1.00 0.00 H new ATOM 150 N LEU A 8 53.304 7.360 -1.137 1.00 0.00 N ATOM 151 CA LEU A 8 52.958 6.491 -2.255 1.00 0.00 C ATOM 152 C LEU A 8 51.473 6.593 -2.606 1.00 0.00 C ATOM 153 O LEU A 8 50.994 5.890 -3.494 1.00 0.00 O ATOM 154 CB LEU A 8 53.336 5.032 -1.939 1.00 0.00 C ATOM 155 CG LEU A 8 52.509 4.465 -0.764 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.805 2.966 -0.639 1.00 0.00 C ATOM 157 CD2 LEU A 8 52.876 5.172 0.559 1.00 0.00 C ATOM 0 H LEU A 8 53.633 6.870 -0.305 1.00 0.00 H new ATOM 0 HA LEU A 8 53.528 6.823 -3.122 1.00 0.00 H new ATOM 0 HB2 LEU A 8 53.179 4.416 -2.824 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.397 4.976 -1.696 1.00 0.00 H new ATOM 0 HG LEU A 8 51.450 4.633 -0.959 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.229 2.549 0.187 1.00 0.00 H new ATOM 0 HD12 LEU A 8 52.529 2.462 -1.565 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.868 2.820 -0.450 1.00 0.00 H new ATOM 0 HD21 LEU A 8 52.281 4.756 1.371 1.00 0.00 H new ATOM 0 HD22 LEU A 8 53.935 5.021 0.771 1.00 0.00 H new ATOM 0 HD23 LEU A 8 52.672 6.239 0.470 1.00 0.00 H new ATOM 169 N ARG A 9 50.750 7.467 -1.904 1.00 0.00 N ATOM 170 CA ARG A 9 49.325 7.649 -2.152 1.00 0.00 C ATOM 171 C ARG A 9 48.562 6.365 -1.865 1.00 0.00 C ATOM 172 O ARG A 9 47.600 6.038 -2.559 1.00 0.00 O ATOM 173 CB ARG A 9 49.073 8.085 -3.601 1.00 0.00 C ATOM 174 CG ARG A 9 50.018 9.234 -3.976 1.00 0.00 C ATOM 175 CD ARG A 9 49.743 10.458 -3.090 1.00 0.00 C ATOM 176 NE ARG A 9 50.297 11.676 -3.748 1.00 0.00 N ATOM 177 CZ ARG A 9 49.924 12.862 -3.349 1.00 0.00 C ATOM 178 NH1 ARG A 9 48.701 13.266 -3.560 1.00 0.00 N ATOM 179 NH2 ARG A 9 50.773 13.643 -2.739 1.00 0.00 N ATOM 0 H ARG A 9 51.129 8.056 -1.163 1.00 0.00 H new ATOM 0 HA ARG A 9 48.969 8.432 -1.482 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.227 7.242 -4.275 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.037 8.402 -3.719 1.00 0.00 H new ATOM 0 HG2 ARG A 9 51.054 8.916 -3.858 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.883 9.498 -5.025 1.00 0.00 H new ATOM 0 HD2 ARG A 9 48.671 10.572 -2.930 1.00 0.00 H new ATOM 0 HD3 ARG A 9 50.198 10.321 -2.109 1.00 0.00 H new ATOM 0 HE ARG A 9 50.968 11.583 -4.511 1.00 0.00 H new ATOM 0 HH11 ARG A 9 48.037 12.655 -4.036 1.00 0.00 H new ATOM 0 HH12 ARG A 9 48.409 14.192 -3.249 1.00 0.00 H new ATOM 0 HH21 ARG A 9 51.729 13.327 -2.574 1.00 0.00 H new ATOM 0 HH22 ARG A 9 50.481 14.569 -2.428 1.00 0.00 H new ATOM 193 N ARG A 10 48.984 5.646 -0.826 1.00 0.00 N ATOM 194 CA ARG A 10 48.314 4.405 -0.448 1.00 0.00 C ATOM 195 C ARG A 10 46.803 4.641 -0.396 1.00 0.00 C ATOM 196 O ARG A 10 46.117 4.541 -1.413 1.00 0.00 O ATOM 197 CB ARG A 10 48.836 3.912 0.922 1.00 0.00 C ATOM 198 CG ARG A 10 49.240 5.113 1.791 1.00 0.00 C ATOM 199 CD ARG A 10 49.399 4.671 3.248 1.00 0.00 C ATOM 200 NE ARG A 10 49.760 5.850 4.086 1.00 0.00 N ATOM 201 CZ ARG A 10 49.784 5.744 5.385 1.00 0.00 C ATOM 202 NH1 ARG A 10 48.722 6.038 6.085 1.00 0.00 N ATOM 203 NH2 ARG A 10 50.872 5.345 5.987 1.00 0.00 N ATOM 0 H ARG A 10 49.778 5.898 -0.237 1.00 0.00 H new ATOM 0 HA ARG A 10 48.528 3.636 -1.190 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.065 3.330 1.427 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.691 3.252 0.779 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.175 5.539 1.427 1.00 0.00 H new ATOM 0 HG3 ARG A 10 48.484 5.895 1.719 1.00 0.00 H new ATOM 0 HD2 ARG A 10 48.472 4.225 3.608 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.171 3.906 3.325 1.00 0.00 H new ATOM 0 HE ARG A 10 49.988 6.740 3.643 1.00 0.00 H new ATOM 0 HH11 ARG A 10 47.872 6.351 5.616 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.742 5.955 7.101 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.703 5.116 5.441 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.891 5.262 7.003 1.00 0.00 H new ATOM 217 N ILE A 11 46.294 4.979 0.786 1.00 0.00 N ATOM 218 CA ILE A 11 44.870 5.255 0.945 1.00 0.00 C ATOM 219 C ILE A 11 44.592 6.730 0.662 1.00 0.00 C ATOM 220 O ILE A 11 43.436 7.146 0.579 1.00 0.00 O ATOM 221 CB ILE A 11 44.390 4.926 2.376 1.00 0.00 C ATOM 222 CG1 ILE A 11 45.324 5.599 3.417 1.00 0.00 C ATOM 223 CG2 ILE A 11 44.397 3.402 2.568 1.00 0.00 C ATOM 224 CD1 ILE A 11 44.582 5.797 4.746 1.00 0.00 C ATOM 0 H ILE A 11 46.842 5.068 1.642 1.00 0.00 H new ATOM 0 HA ILE A 11 44.330 4.625 0.238 1.00 0.00 H new ATOM 0 HB ILE A 11 43.379 5.307 2.520 1.00 0.00 H new ATOM 0 HG12 ILE A 11 46.209 4.982 3.575 1.00 0.00 H new ATOM 0 HG13 ILE A 11 45.669 6.561 3.038 1.00 0.00 H new ATOM 0 HG21 ILE A 11 44.059 3.161 3.576 1.00 0.00 H new ATOM 0 HG22 ILE A 11 43.728 2.941 1.841 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.408 3.022 2.423 1.00 0.00 H new ATOM 0 HD11 ILE A 11 45.248 6.270 5.468 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.711 6.432 4.585 1.00 0.00 H new ATOM 0 HD13 ILE A 11 44.259 4.829 5.130 1.00 0.00 H new ATOM 236 N GLY A 12 45.658 7.520 0.514 1.00 0.00 N ATOM 237 CA GLY A 12 45.496 8.935 0.241 1.00 0.00 C ATOM 238 C GLY A 12 44.759 9.160 -1.057 1.00 0.00 C ATOM 239 O GLY A 12 43.904 10.041 -1.157 1.00 0.00 O ATOM 0 H GLY A 12 46.625 7.203 0.579 1.00 0.00 H new ATOM 0 HA2 GLY A 12 44.950 9.406 1.059 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.474 9.413 0.194 1.00 0.00 H new ATOM 243 N LYS A 13 45.075 8.342 -2.053 1.00 0.00 N ATOM 244 CA LYS A 13 44.420 8.440 -3.349 1.00 0.00 C ATOM 245 C LYS A 13 42.907 8.441 -3.160 1.00 0.00 C ATOM 246 O LYS A 13 42.152 8.792 -4.068 1.00 0.00 O ATOM 247 CB LYS A 13 44.838 7.252 -4.220 1.00 0.00 C ATOM 248 CG LYS A 13 44.068 7.275 -5.545 1.00 0.00 C ATOM 249 CD LYS A 13 44.704 6.287 -6.532 1.00 0.00 C ATOM 250 CE LYS A 13 44.793 4.889 -5.902 1.00 0.00 C ATOM 251 NZ LYS A 13 44.978 3.874 -6.979 1.00 0.00 N ATOM 0 H LYS A 13 45.778 7.606 -1.988 1.00 0.00 H new ATOM 0 HA LYS A 13 44.716 9.367 -3.839 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.910 7.291 -4.413 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.643 6.318 -3.693 1.00 0.00 H new ATOM 0 HG2 LYS A 13 43.024 7.012 -5.374 1.00 0.00 H new ATOM 0 HG3 LYS A 13 44.079 8.281 -5.965 1.00 0.00 H new ATOM 0 HD2 LYS A 13 44.113 6.244 -7.447 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.700 6.632 -6.812 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.625 4.846 -5.199 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.887 4.674 -5.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 45.039 2.926 -6.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 44.170 3.910 -7.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 45.855 4.077 -7.501 1.00 0.00 H new ATOM 265 N GLY A 14 42.475 8.040 -1.963 1.00 0.00 N ATOM 266 CA GLY A 14 41.059 7.984 -1.631 1.00 0.00 C ATOM 267 C GLY A 14 40.597 9.212 -0.868 1.00 0.00 C ATOM 268 O GLY A 14 39.505 9.722 -1.115 1.00 0.00 O ATOM 0 H GLY A 14 43.094 7.748 -1.206 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.477 7.888 -2.547 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.863 7.093 -1.034 1.00 0.00 H new ATOM 272 N VAL A 15 41.426 9.686 0.075 1.00 0.00 N ATOM 273 CA VAL A 15 41.075 10.865 0.888 1.00 0.00 C ATOM 274 C VAL A 15 42.000 12.045 0.593 1.00 0.00 C ATOM 275 O VAL A 15 41.544 13.183 0.483 1.00 0.00 O ATOM 276 CB VAL A 15 41.159 10.540 2.393 1.00 0.00 C ATOM 277 CG1 VAL A 15 40.072 9.526 2.754 1.00 0.00 C ATOM 278 CG2 VAL A 15 42.535 9.953 2.726 1.00 0.00 C ATOM 0 H VAL A 15 42.335 9.278 0.293 1.00 0.00 H new ATOM 0 HA VAL A 15 40.053 11.136 0.624 1.00 0.00 H new ATOM 0 HB VAL A 15 41.013 11.456 2.966 1.00 0.00 H new ATOM 0 HG11 VAL A 15 40.129 9.294 3.818 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.092 9.946 2.526 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.219 8.614 2.176 1.00 0.00 H new ATOM 0 HG21 VAL A 15 42.586 9.726 3.791 1.00 0.00 H new ATOM 0 HG22 VAL A 15 42.689 9.039 2.153 1.00 0.00 H new ATOM 0 HG23 VAL A 15 43.310 10.676 2.472 1.00 0.00 H new ATOM 288 N LYS A 16 43.297 11.780 0.474 1.00 0.00 N ATOM 289 CA LYS A 16 44.256 12.850 0.204 1.00 0.00 C ATOM 290 C LYS A 16 43.808 13.682 -0.993 1.00 0.00 C ATOM 291 O LYS A 16 43.658 14.899 -0.893 1.00 0.00 O ATOM 292 CB LYS A 16 45.646 12.268 -0.063 1.00 0.00 C ATOM 293 CG LYS A 16 46.653 13.410 -0.225 1.00 0.00 C ATOM 294 CD LYS A 16 48.074 12.845 -0.231 1.00 0.00 C ATOM 295 CE LYS A 16 49.079 13.996 -0.316 1.00 0.00 C ATOM 296 NZ LYS A 16 50.464 13.452 -0.242 1.00 0.00 N ATOM 0 H LYS A 16 43.706 10.849 0.558 1.00 0.00 H new ATOM 0 HA LYS A 16 44.303 13.493 1.083 1.00 0.00 H new ATOM 0 HB2 LYS A 16 45.945 11.619 0.760 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.628 11.654 -0.963 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.461 13.948 -1.153 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.539 14.127 0.588 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.249 12.261 0.673 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.205 12.170 -1.077 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.942 14.545 -1.248 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.910 14.702 0.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 51.140 14.180 -0.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 50.676 13.175 0.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.544 12.621 -0.862 1.00 0.00 H new ATOM 310 N ILE A 17 43.592 13.017 -2.125 1.00 0.00 N ATOM 311 CA ILE A 17 43.156 13.706 -3.337 1.00 0.00 C ATOM 312 C ILE A 17 41.662 14.037 -3.244 1.00 0.00 C ATOM 313 O ILE A 17 40.926 13.935 -4.223 1.00 0.00 O ATOM 314 CB ILE A 17 43.441 12.826 -4.592 1.00 0.00 C ATOM 315 CG1 ILE A 17 43.365 13.689 -5.884 1.00 0.00 C ATOM 316 CG2 ILE A 17 42.437 11.645 -4.669 1.00 0.00 C ATOM 317 CD1 ILE A 17 44.724 14.349 -6.173 1.00 0.00 C ATOM 0 H ILE A 17 43.711 12.009 -2.229 1.00 0.00 H new ATOM 0 HA ILE A 17 43.716 14.636 -3.434 1.00 0.00 H new ATOM 0 HB ILE A 17 44.447 12.416 -4.506 1.00 0.00 H new ATOM 0 HG12 ILE A 17 43.070 13.065 -6.728 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.599 14.456 -5.771 1.00 0.00 H new ATOM 0 HG21 ILE A 17 42.652 11.042 -5.551 1.00 0.00 H new ATOM 0 HG22 ILE A 17 42.532 11.028 -3.776 1.00 0.00 H new ATOM 0 HG23 ILE A 17 41.421 12.035 -4.734 1.00 0.00 H new ATOM 0 HD11 ILE A 17 44.652 14.949 -7.080 1.00 0.00 H new ATOM 0 HD12 ILE A 17 45.003 14.989 -5.336 1.00 0.00 H new ATOM 0 HD13 ILE A 17 45.482 13.577 -6.308 1.00 0.00 H new ATOM 329 N ILE A 18 41.230 14.440 -2.043 1.00 0.00 N ATOM 330 CA ILE A 18 39.825 14.795 -1.787 1.00 0.00 C ATOM 331 C ILE A 18 38.867 13.925 -2.604 1.00 0.00 C ATOM 332 O ILE A 18 38.040 14.433 -3.362 1.00 0.00 O ATOM 333 CB ILE A 18 39.548 16.288 -2.097 1.00 0.00 C ATOM 334 CG1 ILE A 18 40.060 16.640 -3.507 1.00 0.00 C ATOM 335 CG2 ILE A 18 40.259 17.170 -1.062 1.00 0.00 C ATOM 336 CD1 ILE A 18 39.622 18.059 -3.898 1.00 0.00 C ATOM 0 H ILE A 18 41.836 14.529 -1.227 1.00 0.00 H new ATOM 0 HA ILE A 18 39.650 14.615 -0.726 1.00 0.00 H new ATOM 0 HB ILE A 18 38.473 16.465 -2.052 1.00 0.00 H new ATOM 0 HG12 ILE A 18 41.147 16.568 -3.534 1.00 0.00 H new ATOM 0 HG13 ILE A 18 39.675 15.921 -4.230 1.00 0.00 H new ATOM 0 HG21 ILE A 18 40.063 18.219 -1.282 1.00 0.00 H new ATOM 0 HG22 ILE A 18 39.888 16.933 -0.065 1.00 0.00 H new ATOM 0 HG23 ILE A 18 41.332 16.985 -1.103 1.00 0.00 H new ATOM 0 HD11 ILE A 18 39.992 18.292 -4.897 1.00 0.00 H new ATOM 0 HD12 ILE A 18 38.534 18.119 -3.891 1.00 0.00 H new ATOM 0 HD13 ILE A 18 40.029 18.775 -3.184 1.00 0.00 H new ATOM 348 N GLY A 19 38.988 12.611 -2.439 1.00 0.00 N ATOM 349 CA GLY A 19 38.136 11.681 -3.160 1.00 0.00 C ATOM 350 C GLY A 19 36.726 11.652 -2.604 1.00 0.00 C ATOM 351 O GLY A 19 36.440 12.268 -1.578 1.00 0.00 O ATOM 0 H GLY A 19 39.665 12.172 -1.815 1.00 0.00 H new ATOM 0 HA2 GLY A 19 38.104 11.961 -4.213 1.00 0.00 H new ATOM 0 HA3 GLY A 19 38.566 10.681 -3.108 1.00 0.00 H new ATOM 355 N GLY A 20 35.843 10.930 -3.287 1.00 0.00 N ATOM 356 CA GLY A 20 34.462 10.826 -2.852 1.00 0.00 C ATOM 357 C GLY A 20 34.357 10.404 -1.401 1.00 0.00 C ATOM 358 O GLY A 20 33.325 10.599 -0.760 1.00 0.00 O ATOM 0 H GLY A 20 36.061 10.413 -4.139 1.00 0.00 H new ATOM 0 HA2 GLY A 20 33.965 11.787 -2.987 1.00 0.00 H new ATOM 0 HA3 GLY A 20 33.937 10.105 -3.479 1.00 0.00 H new ATOM 362 N ALA A 21 35.433 9.821 -0.880 1.00 0.00 N ATOM 363 CA ALA A 21 35.450 9.375 0.508 1.00 0.00 C ATOM 364 C ALA A 21 35.219 10.552 1.449 1.00 0.00 C ATOM 365 O ALA A 21 34.331 10.515 2.302 1.00 0.00 O ATOM 366 CB ALA A 21 36.783 8.713 0.821 1.00 0.00 C ATOM 0 H ALA A 21 36.297 9.648 -1.394 1.00 0.00 H new ATOM 0 HA ALA A 21 34.647 8.652 0.653 1.00 0.00 H new ATOM 0 HB1 ALA A 21 36.790 8.382 1.859 1.00 0.00 H new ATOM 0 HB2 ALA A 21 36.926 7.854 0.165 1.00 0.00 H new ATOM 0 HB3 ALA A 21 37.590 9.428 0.663 1.00 0.00 H new ATOM 372 N ALA A 22 36.025 11.597 1.289 1.00 0.00 N ATOM 373 CA ALA A 22 35.900 12.782 2.130 1.00 0.00 C ATOM 374 C ALA A 22 34.661 13.582 1.744 1.00 0.00 C ATOM 375 O ALA A 22 33.944 14.090 2.606 1.00 0.00 O ATOM 376 CB ALA A 22 37.143 13.649 1.983 1.00 0.00 C ATOM 0 H ALA A 22 36.766 11.648 0.590 1.00 0.00 H new ATOM 0 HA ALA A 22 35.800 12.466 3.168 1.00 0.00 H new ATOM 0 HB1 ALA A 22 37.046 14.533 2.613 1.00 0.00 H new ATOM 0 HB2 ALA A 22 38.021 13.080 2.288 1.00 0.00 H new ATOM 0 HB3 ALA A 22 37.252 13.955 0.942 1.00 0.00 H new ATOM 382 N LEU A 23 34.415 13.692 0.439 1.00 0.00 N ATOM 383 CA LEU A 23 33.258 14.436 -0.059 1.00 0.00 C ATOM 384 C LEU A 23 31.993 13.581 0.016 1.00 0.00 C ATOM 385 O LEU A 23 31.323 13.361 -0.992 1.00 0.00 O ATOM 386 CB LEU A 23 33.508 14.870 -1.510 1.00 0.00 C ATOM 387 CG LEU A 23 34.952 15.360 -1.668 1.00 0.00 C ATOM 388 CD1 LEU A 23 35.149 15.898 -3.088 1.00 0.00 C ATOM 389 CD2 LEU A 23 35.239 16.477 -0.653 1.00 0.00 C ATOM 0 H LEU A 23 34.997 13.278 -0.289 1.00 0.00 H new ATOM 0 HA LEU A 23 33.116 15.318 0.565 1.00 0.00 H new ATOM 0 HB2 LEU A 23 33.322 14.035 -2.185 1.00 0.00 H new ATOM 0 HB3 LEU A 23 32.813 15.663 -1.786 1.00 0.00 H new ATOM 0 HG LEU A 23 35.637 14.531 -1.489 1.00 0.00 H new ATOM 0 HD11 LEU A 23 36.175 16.248 -3.206 1.00 0.00 H new ATOM 0 HD12 LEU A 23 34.952 15.104 -3.808 1.00 0.00 H new ATOM 0 HD13 LEU A 23 34.461 16.725 -3.262 1.00 0.00 H new ATOM 0 HD21 LEU A 23 36.267 16.820 -0.771 1.00 0.00 H new ATOM 0 HD22 LEU A 23 34.556 17.309 -0.825 1.00 0.00 H new ATOM 0 HD23 LEU A 23 35.098 16.095 0.358 1.00 0.00 H new ATOM 401 N ASP A 24 31.675 13.105 1.216 1.00 0.00 N ATOM 402 CA ASP A 24 30.487 12.279 1.406 1.00 0.00 C ATOM 403 C ASP A 24 30.230 12.044 2.892 1.00 0.00 C ATOM 404 O ASP A 24 29.112 11.722 3.295 1.00 0.00 O ATOM 405 CB ASP A 24 30.665 10.933 0.700 1.00 0.00 C ATOM 406 CG ASP A 24 29.366 10.130 0.797 1.00 0.00 C ATOM 407 OD1 ASP A 24 28.432 10.465 0.087 1.00 0.00 O ATOM 408 OD2 ASP A 24 29.329 9.194 1.578 1.00 0.00 O ATOM 0 H ASP A 24 32.217 13.274 2.063 1.00 0.00 H new ATOM 0 HA ASP A 24 29.633 12.803 0.978 1.00 0.00 H new ATOM 0 HB2 ASP A 24 30.930 11.091 -0.345 1.00 0.00 H new ATOM 0 HB3 ASP A 24 31.484 10.377 1.156 1.00 0.00 H new ATOM 413 N HIS A 25 31.273 12.204 3.701 1.00 0.00 N ATOM 414 CA HIS A 25 31.151 12.004 5.142 1.00 0.00 C ATOM 415 C HIS A 25 30.448 13.191 5.794 1.00 0.00 C ATOM 416 O HIS A 25 30.792 13.594 6.905 1.00 0.00 O ATOM 417 CB HIS A 25 32.541 11.829 5.761 1.00 0.00 C ATOM 418 CG HIS A 25 32.407 11.365 7.186 1.00 0.00 C ATOM 419 ND1 HIS A 25 32.670 12.196 8.263 1.00 0.00 N ATOM 420 CD2 HIS A 25 32.039 10.156 7.726 1.00 0.00 C ATOM 421 CE1 HIS A 25 32.459 11.484 9.385 1.00 0.00 C ATOM 422 NE2 HIS A 25 32.073 10.235 9.115 1.00 0.00 N ATOM 0 H HIS A 25 32.206 12.470 3.387 1.00 0.00 H new ATOM 0 HA HIS A 25 30.557 11.107 5.316 1.00 0.00 H new ATOM 0 HB2 HIS A 25 33.117 11.105 5.185 1.00 0.00 H new ATOM 0 HB3 HIS A 25 33.087 12.772 5.725 1.00 0.00 H new ATOM 0 HD2 HIS A 25 31.765 9.279 7.159 1.00 0.00 H new ATOM 0 HE1 HIS A 25 32.587 11.876 10.383 1.00 0.00 H new ATOM 0 HE2 HIS A 25 31.851 9.497 9.783 1.00 0.00 H new ATOM 430 N LEU A 26 29.461 13.746 5.097 1.00 0.00 N ATOM 431 CA LEU A 26 28.716 14.886 5.622 1.00 0.00 C ATOM 432 C LEU A 26 27.449 15.127 4.804 1.00 0.00 C ATOM 433 O LEU A 26 26.375 15.356 5.359 1.00 0.00 O ATOM 434 CB LEU A 26 29.605 16.144 5.625 1.00 0.00 C ATOM 435 CG LEU A 26 29.783 16.710 4.205 1.00 0.00 C ATOM 436 CD1 LEU A 26 30.846 17.812 4.235 1.00 0.00 C ATOM 437 CD2 LEU A 26 30.227 15.599 3.242 1.00 0.00 C ATOM 0 H LEU A 26 29.160 13.429 4.175 1.00 0.00 H new ATOM 0 HA LEU A 26 28.420 14.664 6.647 1.00 0.00 H new ATOM 0 HB2 LEU A 26 29.161 16.904 6.268 1.00 0.00 H new ATOM 0 HB3 LEU A 26 30.580 15.901 6.046 1.00 0.00 H new ATOM 0 HG LEU A 26 28.833 17.117 3.860 1.00 0.00 H new ATOM 0 HD11 LEU A 26 30.978 18.218 3.232 1.00 0.00 H new ATOM 0 HD12 LEU A 26 30.527 18.607 4.909 1.00 0.00 H new ATOM 0 HD13 LEU A 26 31.791 17.397 4.585 1.00 0.00 H new ATOM 0 HD21 LEU A 26 30.349 16.013 2.241 1.00 0.00 H new ATOM 0 HD22 LEU A 26 31.175 15.182 3.581 1.00 0.00 H new ATOM 0 HD23 LEU A 26 29.472 14.813 3.220 1.00 0.00 H new TER 449 LEU A 26