USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=4 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+ 172:sc= 0 (180deg=-0.0631) USER MOD Single : A 4 LYS NZ :NH3+ 121:sc= -0.0482 (180deg=-0.49) USER MOD Single : A 6 LYS NZ :NH3+ 150:sc= -0.175 (180deg=-1.02) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.189) USER MOD Single : A 25 HIS : no HD1:sc= -3.11! C(o=-3.1!,f=-7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 55.286 1.082 4.930 1.00 0.00 N ATOM 2 CA GLY A 1 55.407 1.579 3.571 1.00 0.00 C ATOM 3 C GLY A 1 56.427 2.696 3.465 1.00 0.00 C ATOM 4 O GLY A 1 56.212 3.681 2.757 1.00 0.00 O ATOM 0 H1 GLY A 1 54.488 0.418 4.987 1.00 0.00 H new ATOM 0 H2 GLY A 1 56.163 0.593 5.200 1.00 0.00 H new ATOM 0 H3 GLY A 1 55.120 1.879 5.578 1.00 0.00 H new ATOM 0 HA2 GLY A 1 55.694 0.761 2.910 1.00 0.00 H new ATOM 0 HA3 GLY A 1 54.437 1.940 3.229 1.00 0.00 H new ATOM 10 N ARG A 2 57.542 2.542 4.173 1.00 0.00 N ATOM 11 CA ARG A 2 58.598 3.550 4.152 1.00 0.00 C ATOM 12 C ARG A 2 59.397 3.463 2.855 1.00 0.00 C ATOM 13 O ARG A 2 60.610 3.671 2.848 1.00 0.00 O ATOM 14 CB ARG A 2 59.532 3.347 5.347 1.00 0.00 C ATOM 15 CG ARG A 2 58.705 3.245 6.630 1.00 0.00 C ATOM 16 CD ARG A 2 59.641 3.113 7.833 1.00 0.00 C ATOM 17 NE ARG A 2 60.510 1.915 7.659 1.00 0.00 N ATOM 18 CZ ARG A 2 59.972 0.732 7.529 1.00 0.00 C ATOM 19 NH1 ARG A 2 60.079 0.089 6.398 1.00 0.00 N ATOM 20 NH2 ARG A 2 59.329 0.194 8.528 1.00 0.00 N ATOM 0 H ARG A 2 57.738 1.735 4.765 1.00 0.00 H new ATOM 0 HA ARG A 2 58.138 4.536 4.213 1.00 0.00 H new ATOM 0 HB2 ARG A 2 60.123 2.442 5.210 1.00 0.00 H new ATOM 0 HB3 ARG A 2 60.233 4.178 5.419 1.00 0.00 H new ATOM 0 HG2 ARG A 2 58.076 4.128 6.741 1.00 0.00 H new ATOM 0 HG3 ARG A 2 58.039 2.384 6.578 1.00 0.00 H new ATOM 0 HD2 ARG A 2 60.254 4.009 7.930 1.00 0.00 H new ATOM 0 HD3 ARG A 2 59.060 3.024 8.751 1.00 0.00 H new ATOM 0 HE ARG A 2 61.525 2.019 7.641 1.00 0.00 H new ATOM 0 HH11 ARG A 2 60.582 0.511 5.617 1.00 0.00 H new ATOM 0 HH12 ARG A 2 59.659 -0.835 6.295 1.00 0.00 H new ATOM 0 HH21 ARG A 2 59.246 0.697 9.411 1.00 0.00 H new ATOM 0 HH22 ARG A 2 58.909 -0.730 8.426 1.00 0.00 H new ATOM 34 N ARG A 3 58.708 3.155 1.759 1.00 0.00 N ATOM 35 CA ARG A 3 59.362 3.043 0.457 1.00 0.00 C ATOM 36 C ARG A 3 59.619 4.424 -0.136 1.00 0.00 C ATOM 37 O ARG A 3 60.570 4.618 -0.894 1.00 0.00 O ATOM 38 CB ARG A 3 58.485 2.233 -0.500 1.00 0.00 C ATOM 39 CG ARG A 3 58.396 0.786 -0.012 1.00 0.00 C ATOM 40 CD ARG A 3 57.337 0.039 -0.822 1.00 0.00 C ATOM 41 NE ARG A 3 57.397 -1.415 -0.500 1.00 0.00 N ATOM 42 CZ ARG A 3 58.453 -2.111 -0.821 1.00 0.00 C ATOM 43 NH1 ARG A 3 58.879 -2.117 -2.054 1.00 0.00 N ATOM 44 NH2 ARG A 3 59.081 -2.800 0.091 1.00 0.00 N ATOM 0 H ARG A 3 57.703 2.979 1.745 1.00 0.00 H new ATOM 0 HA ARG A 3 60.317 2.536 0.595 1.00 0.00 H new ATOM 0 HB2 ARG A 3 57.488 2.671 -0.555 1.00 0.00 H new ATOM 0 HB3 ARG A 3 58.903 2.263 -1.506 1.00 0.00 H new ATOM 0 HG2 ARG A 3 59.363 0.295 -0.118 1.00 0.00 H new ATOM 0 HG3 ARG A 3 58.142 0.763 1.048 1.00 0.00 H new ATOM 0 HD2 ARG A 3 56.346 0.432 -0.594 1.00 0.00 H new ATOM 0 HD3 ARG A 3 57.504 0.193 -1.888 1.00 0.00 H new ATOM 0 HE ARG A 3 56.613 -1.866 -0.029 1.00 0.00 H new ATOM 0 HH11 ARG A 3 58.387 -1.578 -2.766 1.00 0.00 H new ATOM 0 HH12 ARG A 3 59.704 -2.661 -2.306 1.00 0.00 H new ATOM 0 HH21 ARG A 3 58.747 -2.795 1.055 1.00 0.00 H new ATOM 0 HH22 ARG A 3 59.907 -3.344 -0.159 1.00 0.00 H new ATOM 58 N LYS A 4 58.760 5.383 0.211 1.00 0.00 N ATOM 59 CA LYS A 4 58.891 6.754 -0.290 1.00 0.00 C ATOM 60 C LYS A 4 58.469 7.755 0.781 1.00 0.00 C ATOM 61 O LYS A 4 58.099 8.889 0.475 1.00 0.00 O ATOM 62 CB LYS A 4 58.019 6.937 -1.536 1.00 0.00 C ATOM 63 CG LYS A 4 58.252 5.771 -2.499 1.00 0.00 C ATOM 64 CD LYS A 4 57.576 6.070 -3.839 1.00 0.00 C ATOM 65 CE LYS A 4 57.589 4.812 -4.710 1.00 0.00 C ATOM 66 NZ LYS A 4 56.664 3.797 -4.131 1.00 0.00 N ATOM 0 H LYS A 4 57.967 5.237 0.836 1.00 0.00 H new ATOM 0 HA LYS A 4 59.935 6.932 -0.547 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.967 6.984 -1.253 1.00 0.00 H new ATOM 0 HB3 LYS A 4 58.260 7.881 -2.026 1.00 0.00 H new ATOM 0 HG2 LYS A 4 59.321 5.615 -2.646 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.851 4.850 -2.075 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.550 6.401 -3.675 1.00 0.00 H new ATOM 0 HD3 LYS A 4 58.096 6.882 -4.347 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.285 5.058 -5.727 1.00 0.00 H new ATOM 0 HE3 LYS A 4 58.599 4.407 -4.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 55.934 3.554 -4.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 57.200 2.942 -3.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 56.212 4.186 -3.279 1.00 0.00 H new ATOM 80 N ARG A 5 58.530 7.327 2.037 1.00 0.00 N ATOM 81 CA ARG A 5 58.157 8.193 3.152 1.00 0.00 C ATOM 82 C ARG A 5 56.724 8.693 2.987 1.00 0.00 C ATOM 83 O ARG A 5 56.491 9.890 2.814 1.00 0.00 O ATOM 84 CB ARG A 5 59.115 9.392 3.226 1.00 0.00 C ATOM 85 CG ARG A 5 58.945 10.142 4.569 1.00 0.00 C ATOM 86 CD ARG A 5 59.854 9.533 5.647 1.00 0.00 C ATOM 87 NE ARG A 5 61.279 9.795 5.298 1.00 0.00 N ATOM 88 CZ ARG A 5 61.751 11.010 5.360 1.00 0.00 C ATOM 89 NH1 ARG A 5 61.371 11.810 6.318 1.00 0.00 N ATOM 90 NH2 ARG A 5 62.605 11.425 4.464 1.00 0.00 N ATOM 0 H ARG A 5 58.832 6.391 2.309 1.00 0.00 H new ATOM 0 HA ARG A 5 58.224 7.616 4.075 1.00 0.00 H new ATOM 0 HB2 ARG A 5 60.144 9.049 3.122 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.921 10.072 2.396 1.00 0.00 H new ATOM 0 HG2 ARG A 5 59.186 11.197 4.436 1.00 0.00 H new ATOM 0 HG3 ARG A 5 57.905 10.091 4.891 1.00 0.00 H new ATOM 0 HD2 ARG A 5 59.621 9.964 6.621 1.00 0.00 H new ATOM 0 HD3 ARG A 5 59.678 8.460 5.723 1.00 0.00 H new ATOM 0 HE ARG A 5 61.884 9.026 5.011 1.00 0.00 H new ATOM 0 HH11 ARG A 5 60.705 11.486 7.019 1.00 0.00 H new ATOM 0 HH12 ARG A 5 61.740 12.760 6.366 1.00 0.00 H new ATOM 0 HH21 ARG A 5 62.903 10.800 3.716 1.00 0.00 H new ATOM 0 HH22 ARG A 5 62.974 12.375 4.512 1.00 0.00 H new ATOM 104 N LYS A 6 55.767 7.772 3.047 1.00 0.00 N ATOM 105 CA LYS A 6 54.358 8.133 2.908 1.00 0.00 C ATOM 106 C LYS A 6 54.152 9.044 1.699 1.00 0.00 C ATOM 107 O LYS A 6 54.141 10.269 1.828 1.00 0.00 O ATOM 108 CB LYS A 6 53.866 8.841 4.178 1.00 0.00 C ATOM 109 CG LYS A 6 54.383 8.112 5.425 1.00 0.00 C ATOM 110 CD LYS A 6 53.898 6.655 5.424 1.00 0.00 C ATOM 111 CE LYS A 6 54.092 6.045 6.814 1.00 0.00 C ATOM 112 NZ LYS A 6 53.255 6.783 7.803 1.00 0.00 N ATOM 0 H LYS A 6 55.938 6.777 3.190 1.00 0.00 H new ATOM 0 HA LYS A 6 53.784 7.218 2.760 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.211 9.875 4.183 1.00 0.00 H new ATOM 0 HB3 LYS A 6 52.776 8.868 4.189 1.00 0.00 H new ATOM 0 HG2 LYS A 6 55.472 8.141 5.447 1.00 0.00 H new ATOM 0 HG3 LYS A 6 54.033 8.619 6.324 1.00 0.00 H new ATOM 0 HD2 LYS A 6 52.846 6.612 5.141 1.00 0.00 H new ATOM 0 HD3 LYS A 6 54.451 6.078 4.683 1.00 0.00 H new ATOM 0 HE2 LYS A 6 53.815 4.991 6.802 1.00 0.00 H new ATOM 0 HE3 LYS A 6 55.142 6.095 7.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 52.972 6.138 8.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 53.803 7.573 8.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 52.406 7.154 7.331 1.00 0.00 H new ATOM 126 N TRP A 7 53.990 8.439 0.526 1.00 0.00 N ATOM 127 CA TRP A 7 53.786 9.208 -0.697 1.00 0.00 C ATOM 128 C TRP A 7 53.307 8.302 -1.826 1.00 0.00 C ATOM 129 O TRP A 7 52.747 8.771 -2.817 1.00 0.00 O ATOM 130 CB TRP A 7 55.092 9.893 -1.106 1.00 0.00 C ATOM 131 CG TRP A 7 54.835 10.814 -2.255 1.00 0.00 C ATOM 132 CD1 TRP A 7 54.819 10.446 -3.558 1.00 0.00 C ATOM 133 CD2 TRP A 7 54.558 12.243 -2.230 1.00 0.00 C ATOM 134 NE1 TRP A 7 54.550 11.557 -4.338 1.00 0.00 N ATOM 135 CE2 TRP A 7 54.381 12.691 -3.570 1.00 0.00 C ATOM 136 CE3 TRP A 7 54.443 13.195 -1.183 1.00 0.00 C ATOM 137 CZ2 TRP A 7 54.098 14.037 -3.866 1.00 0.00 C ATOM 138 CZ3 TRP A 7 54.160 14.550 -1.475 1.00 0.00 C ATOM 139 CH2 TRP A 7 53.988 14.969 -2.814 1.00 0.00 C ATOM 0 H TRP A 7 53.996 7.427 0.397 1.00 0.00 H new ATOM 0 HA TRP A 7 53.024 9.964 -0.507 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.501 10.451 -0.264 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.835 9.146 -1.385 1.00 0.00 H new ATOM 0 HD1 TRP A 7 54.989 9.446 -3.929 1.00 0.00 H new ATOM 0 HE1 TRP A 7 54.485 11.540 -5.356 1.00 0.00 H new ATOM 0 HE3 TRP A 7 54.572 12.883 -0.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 53.966 14.353 -4.890 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 54.075 15.267 -0.672 1.00 0.00 H new ATOM 0 HH2 TRP A 7 53.772 16.005 -3.031 1.00 0.00 H new ATOM 150 N LEU A 8 53.532 7.002 -1.669 1.00 0.00 N ATOM 151 CA LEU A 8 53.119 6.038 -2.682 1.00 0.00 C ATOM 152 C LEU A 8 51.645 6.219 -3.039 1.00 0.00 C ATOM 153 O LEU A 8 51.156 5.635 -4.006 1.00 0.00 O ATOM 154 CB LEU A 8 53.382 4.601 -2.199 1.00 0.00 C ATOM 155 CG LEU A 8 52.576 4.272 -0.922 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.705 2.770 -0.637 1.00 0.00 C ATOM 157 CD2 LEU A 8 53.104 5.076 0.291 1.00 0.00 C ATOM 0 H LEU A 8 53.994 6.594 -0.857 1.00 0.00 H new ATOM 0 HA LEU A 8 53.711 6.217 -3.580 1.00 0.00 H new ATOM 0 HB2 LEU A 8 53.117 3.897 -2.988 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.446 4.472 -2.001 1.00 0.00 H new ATOM 0 HG LEU A 8 51.532 4.544 -1.080 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.141 2.521 0.262 1.00 0.00 H new ATOM 0 HD12 LEU A 8 52.311 2.204 -1.481 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.755 2.517 -0.489 1.00 0.00 H new ATOM 0 HD21 LEU A 8 52.519 4.825 1.176 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.151 4.827 0.465 1.00 0.00 H new ATOM 0 HD23 LEU A 8 53.014 6.143 0.087 1.00 0.00 H new ATOM 169 N ARG A 9 50.944 7.034 -2.255 1.00 0.00 N ATOM 170 CA ARG A 9 49.527 7.293 -2.500 1.00 0.00 C ATOM 171 C ARG A 9 48.687 6.075 -2.120 1.00 0.00 C ATOM 172 O ARG A 9 47.664 5.794 -2.745 1.00 0.00 O ATOM 173 CB ARG A 9 49.307 7.657 -3.988 1.00 0.00 C ATOM 174 CG ARG A 9 48.102 8.618 -4.146 1.00 0.00 C ATOM 175 CD ARG A 9 48.553 10.075 -3.963 1.00 0.00 C ATOM 176 NE ARG A 9 49.206 10.551 -5.215 1.00 0.00 N ATOM 177 CZ ARG A 9 49.448 11.822 -5.382 1.00 0.00 C ATOM 178 NH1 ARG A 9 50.633 12.215 -5.761 1.00 0.00 N ATOM 179 NH2 ARG A 9 48.505 12.699 -5.172 1.00 0.00 N ATOM 0 H ARG A 9 51.331 7.524 -1.449 1.00 0.00 H new ATOM 0 HA ARG A 9 49.212 8.133 -1.881 1.00 0.00 H new ATOM 0 HB2 ARG A 9 50.206 8.124 -4.390 1.00 0.00 H new ATOM 0 HB3 ARG A 9 49.133 6.750 -4.567 1.00 0.00 H new ATOM 0 HG2 ARG A 9 47.653 8.490 -5.131 1.00 0.00 H new ATOM 0 HG3 ARG A 9 47.334 8.373 -3.412 1.00 0.00 H new ATOM 0 HD2 ARG A 9 47.696 10.705 -3.724 1.00 0.00 H new ATOM 0 HD3 ARG A 9 49.247 10.150 -3.126 1.00 0.00 H new ATOM 0 HE ARG A 9 49.464 9.883 -5.941 1.00 0.00 H new ATOM 0 HH11 ARG A 9 51.369 11.529 -5.926 1.00 0.00 H new ATOM 0 HH12 ARG A 9 50.823 13.209 -5.892 1.00 0.00 H new ATOM 0 HH21 ARG A 9 47.578 12.391 -4.877 1.00 0.00 H new ATOM 0 HH22 ARG A 9 48.694 13.693 -5.303 1.00 0.00 H new ATOM 193 N ARG A 10 49.121 5.361 -1.087 1.00 0.00 N ATOM 194 CA ARG A 10 48.394 4.181 -0.628 1.00 0.00 C ATOM 195 C ARG A 10 46.916 4.528 -0.428 1.00 0.00 C ATOM 196 O ARG A 10 46.115 4.427 -1.357 1.00 0.00 O ATOM 197 CB ARG A 10 49.012 3.649 0.687 1.00 0.00 C ATOM 198 CG ARG A 10 49.625 4.810 1.488 1.00 0.00 C ATOM 199 CD ARG A 10 49.888 4.364 2.929 1.00 0.00 C ATOM 200 NE ARG A 10 48.595 4.020 3.586 1.00 0.00 N ATOM 201 CZ ARG A 10 48.593 3.379 4.724 1.00 0.00 C ATOM 202 NH1 ARG A 10 48.158 3.970 5.804 1.00 0.00 N ATOM 203 NH2 ARG A 10 49.024 2.149 4.781 1.00 0.00 N ATOM 0 H ARG A 10 49.965 5.575 -0.555 1.00 0.00 H new ATOM 0 HA ARG A 10 48.471 3.398 -1.383 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.247 3.150 1.282 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.778 2.906 0.464 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.556 5.134 1.022 1.00 0.00 H new ATOM 0 HG3 ARG A 10 48.950 5.666 1.480 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.554 3.501 2.938 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.389 5.159 3.481 1.00 0.00 H new ATOM 0 HE ARG A 10 47.713 4.285 3.147 1.00 0.00 H new ATOM 0 HH11 ARG A 10 47.820 4.931 5.758 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.156 3.470 6.693 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.363 1.688 3.937 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.022 1.649 5.670 1.00 0.00 H new ATOM 217 N ILE A 11 46.566 4.943 0.787 1.00 0.00 N ATOM 218 CA ILE A 11 45.187 5.310 1.098 1.00 0.00 C ATOM 219 C ILE A 11 44.921 6.758 0.694 1.00 0.00 C ATOM 220 O ILE A 11 43.773 7.159 0.510 1.00 0.00 O ATOM 221 CB ILE A 11 44.907 5.154 2.607 1.00 0.00 C ATOM 222 CG1 ILE A 11 43.435 5.497 2.895 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.827 6.089 3.400 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.079 5.137 4.341 1.00 0.00 C ATOM 0 H ILE A 11 47.215 5.033 1.569 1.00 0.00 H new ATOM 0 HA ILE A 11 44.530 4.644 0.539 1.00 0.00 H new ATOM 0 HB ILE A 11 45.100 4.124 2.909 1.00 0.00 H new ATOM 0 HG12 ILE A 11 43.262 6.560 2.724 1.00 0.00 H new ATOM 0 HG13 ILE A 11 42.787 4.954 2.207 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.628 5.978 4.466 1.00 0.00 H new ATOM 0 HG22 ILE A 11 46.867 5.834 3.197 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.641 7.121 3.102 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.035 5.385 4.531 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.233 4.070 4.499 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.716 5.700 5.023 1.00 0.00 H new ATOM 236 N GLY A 12 45.992 7.537 0.552 1.00 0.00 N ATOM 237 CA GLY A 12 45.854 8.930 0.166 1.00 0.00 C ATOM 238 C GLY A 12 45.025 9.083 -1.090 1.00 0.00 C ATOM 239 O GLY A 12 44.172 9.967 -1.177 1.00 0.00 O ATOM 0 H GLY A 12 46.953 7.227 0.698 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.390 9.489 0.979 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.841 9.363 0.005 1.00 0.00 H new ATOM 243 N LYS A 13 45.261 8.210 -2.065 1.00 0.00 N ATOM 244 CA LYS A 13 44.507 8.252 -3.317 1.00 0.00 C ATOM 245 C LYS A 13 43.012 8.404 -3.035 1.00 0.00 C ATOM 246 O LYS A 13 42.232 8.762 -3.917 1.00 0.00 O ATOM 247 CB LYS A 13 44.746 6.961 -4.109 1.00 0.00 C ATOM 248 CG LYS A 13 43.912 6.977 -5.396 1.00 0.00 C ATOM 249 CD LYS A 13 44.387 5.861 -6.337 1.00 0.00 C ATOM 250 CE LYS A 13 44.352 4.508 -5.614 1.00 0.00 C ATOM 251 NZ LYS A 13 44.376 3.411 -6.623 1.00 0.00 N ATOM 0 H LYS A 13 45.962 7.470 -2.015 1.00 0.00 H new ATOM 0 HA LYS A 13 44.847 9.108 -3.899 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.804 6.864 -4.352 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.478 6.096 -3.502 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.857 6.840 -5.158 1.00 0.00 H new ATOM 0 HG3 LYS A 13 44.005 7.945 -5.889 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.751 5.826 -7.221 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.400 6.072 -6.681 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.206 4.419 -4.942 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.455 4.434 -5.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.352 2.492 -6.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.548 3.494 -7.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 45.245 3.480 -7.191 1.00 0.00 H new ATOM 265 N GLY A 14 42.624 8.122 -1.789 1.00 0.00 N ATOM 266 CA GLY A 14 41.231 8.216 -1.371 1.00 0.00 C ATOM 267 C GLY A 14 40.938 9.494 -0.603 1.00 0.00 C ATOM 268 O GLY A 14 39.903 10.123 -0.820 1.00 0.00 O ATOM 0 H GLY A 14 43.262 7.825 -1.051 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.588 8.168 -2.250 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.983 7.357 -0.748 1.00 0.00 H new ATOM 272 N VAL A 15 41.844 9.878 0.308 1.00 0.00 N ATOM 273 CA VAL A 15 41.651 11.095 1.115 1.00 0.00 C ATOM 274 C VAL A 15 42.560 12.227 0.638 1.00 0.00 C ATOM 275 O VAL A 15 42.141 13.382 0.577 1.00 0.00 O ATOM 276 CB VAL A 15 41.939 10.821 2.609 1.00 0.00 C ATOM 277 CG1 VAL A 15 40.848 9.916 3.181 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.297 10.131 2.764 1.00 0.00 C ATOM 0 H VAL A 15 42.708 9.372 0.504 1.00 0.00 H new ATOM 0 HA VAL A 15 40.610 11.395 0.994 1.00 0.00 H new ATOM 0 HB VAL A 15 41.953 11.769 3.147 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.051 9.723 4.234 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.880 10.406 3.082 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.834 8.973 2.635 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.491 9.942 3.820 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.289 9.185 2.222 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.080 10.774 2.361 1.00 0.00 H new ATOM 288 N LYS A 16 43.803 11.897 0.308 1.00 0.00 N ATOM 289 CA LYS A 16 44.750 12.908 -0.153 1.00 0.00 C ATOM 290 C LYS A 16 44.190 13.672 -1.349 1.00 0.00 C ATOM 291 O LYS A 16 44.180 14.903 -1.357 1.00 0.00 O ATOM 292 CB LYS A 16 46.076 12.251 -0.541 1.00 0.00 C ATOM 293 CG LYS A 16 47.084 13.335 -0.931 1.00 0.00 C ATOM 294 CD LYS A 16 48.477 12.716 -1.065 1.00 0.00 C ATOM 295 CE LYS A 16 49.475 13.790 -1.500 1.00 0.00 C ATOM 296 NZ LYS A 16 49.705 14.741 -0.376 1.00 0.00 N ATOM 0 H LYS A 16 44.177 10.949 0.350 1.00 0.00 H new ATOM 0 HA LYS A 16 44.918 13.610 0.663 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.461 11.663 0.292 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.924 11.563 -1.373 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.789 13.799 -1.872 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.096 14.123 -0.178 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.786 12.282 -0.114 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.458 11.906 -1.794 1.00 0.00 H new ATOM 0 HE2 LYS A 16 50.416 13.328 -1.797 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.094 14.324 -2.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.544 15.321 -0.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 48.875 15.358 -0.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 49.857 14.208 0.504 1.00 0.00 H new ATOM 310 N ILE A 17 43.731 12.939 -2.359 1.00 0.00 N ATOM 311 CA ILE A 17 43.178 13.564 -3.559 1.00 0.00 C ATOM 312 C ILE A 17 41.785 14.140 -3.270 1.00 0.00 C ATOM 313 O ILE A 17 41.030 14.464 -4.185 1.00 0.00 O ATOM 314 CB ILE A 17 43.108 12.534 -4.728 1.00 0.00 C ATOM 315 CG1 ILE A 17 43.051 13.266 -6.099 1.00 0.00 C ATOM 316 CG2 ILE A 17 41.875 11.627 -4.564 1.00 0.00 C ATOM 317 CD1 ILE A 17 44.471 13.571 -6.603 1.00 0.00 C ATOM 0 H ILE A 17 43.730 11.919 -2.372 1.00 0.00 H new ATOM 0 HA ILE A 17 43.836 14.381 -3.857 1.00 0.00 H new ATOM 0 HB ILE A 17 44.008 11.919 -4.699 1.00 0.00 H new ATOM 0 HG12 ILE A 17 42.525 12.648 -6.827 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.486 14.193 -6.000 1.00 0.00 H new ATOM 0 HG21 ILE A 17 41.837 10.912 -5.386 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.942 11.089 -3.618 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.971 12.237 -4.571 1.00 0.00 H new ATOM 0 HD11 ILE A 17 44.414 14.083 -7.563 1.00 0.00 H new ATOM 0 HD12 ILE A 17 44.984 14.207 -5.882 1.00 0.00 H new ATOM 0 HD13 ILE A 17 45.023 12.639 -6.721 1.00 0.00 H new ATOM 329 N ILE A 18 41.455 14.264 -1.989 1.00 0.00 N ATOM 330 CA ILE A 18 40.157 14.800 -1.594 1.00 0.00 C ATOM 331 C ILE A 18 39.030 13.973 -2.209 1.00 0.00 C ATOM 332 O ILE A 18 38.711 14.123 -3.388 1.00 0.00 O ATOM 333 CB ILE A 18 40.002 16.269 -2.055 1.00 0.00 C ATOM 334 CG1 ILE A 18 41.265 17.081 -1.682 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.740 16.891 -1.425 1.00 0.00 C ATOM 336 CD1 ILE A 18 41.691 16.820 -0.229 1.00 0.00 C ATOM 0 H ILE A 18 42.062 14.003 -1.212 1.00 0.00 H new ATOM 0 HA ILE A 18 40.099 14.755 -0.506 1.00 0.00 H new ATOM 0 HB ILE A 18 39.890 16.293 -3.139 1.00 0.00 H new ATOM 0 HG12 ILE A 18 42.081 16.817 -2.355 1.00 0.00 H new ATOM 0 HG13 ILE A 18 41.070 18.144 -1.820 1.00 0.00 H new ATOM 0 HG21 ILE A 18 38.640 17.925 -1.756 1.00 0.00 H new ATOM 0 HG22 ILE A 18 37.862 16.324 -1.735 1.00 0.00 H new ATOM 0 HG23 ILE A 18 38.825 16.864 -0.339 1.00 0.00 H new ATOM 0 HD11 ILE A 18 42.581 17.406 0.000 1.00 0.00 H new ATOM 0 HD12 ILE A 18 40.884 17.108 0.444 1.00 0.00 H new ATOM 0 HD13 ILE A 18 41.911 15.760 -0.099 1.00 0.00 H new ATOM 348 N GLY A 19 38.434 13.101 -1.402 1.00 0.00 N ATOM 349 CA GLY A 19 37.350 12.259 -1.874 1.00 0.00 C ATOM 350 C GLY A 19 36.055 13.033 -2.028 1.00 0.00 C ATOM 351 O GLY A 19 35.282 13.164 -1.078 1.00 0.00 O ATOM 0 H GLY A 19 38.685 12.962 -0.423 1.00 0.00 H new ATOM 0 HA2 GLY A 19 37.625 11.818 -2.832 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.200 11.436 -1.175 1.00 0.00 H new ATOM 355 N GLY A 20 35.817 13.547 -3.231 1.00 0.00 N ATOM 356 CA GLY A 20 34.609 14.306 -3.495 1.00 0.00 C ATOM 357 C GLY A 20 33.359 13.494 -3.213 1.00 0.00 C ATOM 358 O GLY A 20 33.401 12.515 -2.468 1.00 0.00 O ATOM 0 H GLY A 20 36.443 13.450 -4.031 1.00 0.00 H new ATOM 0 HA2 GLY A 20 34.604 15.206 -2.880 1.00 0.00 H new ATOM 0 HA3 GLY A 20 34.604 14.631 -4.535 1.00 0.00 H new ATOM 362 N ALA A 21 32.242 13.904 -3.807 1.00 0.00 N ATOM 363 CA ALA A 21 30.979 13.203 -3.604 1.00 0.00 C ATOM 364 C ALA A 21 30.714 13.011 -2.114 1.00 0.00 C ATOM 365 O ALA A 21 29.854 12.225 -1.718 1.00 0.00 O ATOM 366 CB ALA A 21 31.019 11.853 -4.303 1.00 0.00 C ATOM 0 H ALA A 21 32.186 14.711 -4.428 1.00 0.00 H new ATOM 0 HA ALA A 21 30.173 13.801 -4.028 1.00 0.00 H new ATOM 0 HB1 ALA A 21 30.073 11.335 -4.148 1.00 0.00 H new ATOM 0 HB2 ALA A 21 31.181 12.001 -5.371 1.00 0.00 H new ATOM 0 HB3 ALA A 21 31.832 11.255 -3.892 1.00 0.00 H new ATOM 372 N ALA A 22 31.465 13.740 -1.295 1.00 0.00 N ATOM 373 CA ALA A 22 31.318 13.655 0.152 1.00 0.00 C ATOM 374 C ALA A 22 32.157 14.734 0.827 1.00 0.00 C ATOM 375 O ALA A 22 31.627 15.604 1.518 1.00 0.00 O ATOM 376 CB ALA A 22 31.754 12.279 0.636 1.00 0.00 C ATOM 0 H ALA A 22 32.181 14.395 -1.609 1.00 0.00 H new ATOM 0 HA ALA A 22 30.271 13.809 0.412 1.00 0.00 H new ATOM 0 HB1 ALA A 22 31.642 12.222 1.719 1.00 0.00 H new ATOM 0 HB2 ALA A 22 31.135 11.515 0.166 1.00 0.00 H new ATOM 0 HB3 ALA A 22 32.798 12.114 0.370 1.00 0.00 H new ATOM 382 N LEU A 23 33.471 14.676 0.615 1.00 0.00 N ATOM 383 CA LEU A 23 34.386 15.656 1.200 1.00 0.00 C ATOM 384 C LEU A 23 34.438 16.905 0.315 1.00 0.00 C ATOM 385 O LEU A 23 35.512 17.438 0.036 1.00 0.00 O ATOM 386 CB LEU A 23 35.794 15.023 1.342 1.00 0.00 C ATOM 387 CG LEU A 23 36.505 15.533 2.607 1.00 0.00 C ATOM 388 CD1 LEU A 23 37.851 14.821 2.752 1.00 0.00 C ATOM 389 CD2 LEU A 23 36.742 17.041 2.503 1.00 0.00 C ATOM 0 H LEU A 23 33.925 13.963 0.044 1.00 0.00 H new ATOM 0 HA LEU A 23 34.033 15.949 2.189 1.00 0.00 H new ATOM 0 HB2 LEU A 23 35.706 13.937 1.383 1.00 0.00 H new ATOM 0 HB3 LEU A 23 36.393 15.261 0.463 1.00 0.00 H new ATOM 0 HG LEU A 23 35.880 15.327 3.476 1.00 0.00 H new ATOM 0 HD11 LEU A 23 38.358 15.180 3.648 1.00 0.00 H new ATOM 0 HD12 LEU A 23 37.687 13.746 2.834 1.00 0.00 H new ATOM 0 HD13 LEU A 23 38.468 15.028 1.878 1.00 0.00 H new ATOM 0 HD21 LEU A 23 37.246 17.393 3.403 1.00 0.00 H new ATOM 0 HD22 LEU A 23 37.364 17.252 1.633 1.00 0.00 H new ATOM 0 HD23 LEU A 23 35.786 17.553 2.399 1.00 0.00 H new ATOM 401 N ASP A 24 33.269 17.361 -0.124 1.00 0.00 N ATOM 402 CA ASP A 24 33.189 18.542 -0.976 1.00 0.00 C ATOM 403 C ASP A 24 31.758 19.067 -1.027 1.00 0.00 C ATOM 404 O ASP A 24 31.415 19.883 -1.883 1.00 0.00 O ATOM 405 CB ASP A 24 33.660 18.198 -2.391 1.00 0.00 C ATOM 406 CG ASP A 24 33.651 19.461 -3.253 1.00 0.00 C ATOM 407 OD1 ASP A 24 33.118 19.404 -4.349 1.00 0.00 O ATOM 408 OD2 ASP A 24 34.179 20.465 -2.803 1.00 0.00 O ATOM 0 H ASP A 24 32.369 16.934 0.095 1.00 0.00 H new ATOM 0 HA ASP A 24 33.834 19.315 -0.557 1.00 0.00 H new ATOM 0 HB2 ASP A 24 34.664 17.774 -2.359 1.00 0.00 H new ATOM 0 HB3 ASP A 24 33.009 17.442 -2.829 1.00 0.00 H new ATOM 413 N HIS A 25 30.927 18.590 -0.106 1.00 0.00 N ATOM 414 CA HIS A 25 29.533 19.017 -0.054 1.00 0.00 C ATOM 415 C HIS A 25 29.440 20.533 0.077 1.00 0.00 C ATOM 416 O HIS A 25 30.184 21.148 0.843 1.00 0.00 O ATOM 417 CB HIS A 25 28.830 18.356 1.132 1.00 0.00 C ATOM 418 CG HIS A 25 29.520 18.752 2.408 1.00 0.00 C ATOM 419 ND1 HIS A 25 30.780 19.329 2.419 1.00 0.00 N ATOM 420 CD2 HIS A 25 29.138 18.662 3.724 1.00 0.00 C ATOM 421 CE1 HIS A 25 31.110 19.560 3.702 1.00 0.00 C ATOM 422 NE2 HIS A 25 30.144 19.173 4.539 1.00 0.00 N ATOM 0 H HIS A 25 31.191 17.913 0.609 1.00 0.00 H new ATOM 0 HA HIS A 25 29.045 18.715 -0.981 1.00 0.00 H new ATOM 0 HB2 HIS A 25 27.783 18.659 1.163 1.00 0.00 H new ATOM 0 HB3 HIS A 25 28.845 17.272 1.019 1.00 0.00 H new ATOM 0 HD2 HIS A 25 28.200 18.257 4.073 1.00 0.00 H new ATOM 0 HE1 HIS A 25 32.043 20.004 4.017 1.00 0.00 H new ATOM 0 HE2 HIS A 25 30.144 19.238 5.557 1.00 0.00 H new ATOM 430 N LEU A 26 28.522 21.131 -0.674 1.00 0.00 N ATOM 431 CA LEU A 26 28.337 22.578 -0.636 1.00 0.00 C ATOM 432 C LEU A 26 27.794 23.003 0.728 1.00 0.00 C ATOM 433 O LEU A 26 28.516 22.989 1.726 1.00 0.00 O ATOM 434 CB LEU A 26 27.361 23.008 -1.746 1.00 0.00 C ATOM 435 CG LEU A 26 28.073 23.029 -3.109 1.00 0.00 C ATOM 436 CD1 LEU A 26 28.798 21.696 -3.350 1.00 0.00 C ATOM 437 CD2 LEU A 26 27.036 23.253 -4.214 1.00 0.00 C ATOM 0 H LEU A 26 27.897 20.640 -1.313 1.00 0.00 H new ATOM 0 HA LEU A 26 29.300 23.063 -0.798 1.00 0.00 H new ATOM 0 HB2 LEU A 26 26.515 22.321 -1.781 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.960 23.997 -1.523 1.00 0.00 H new ATOM 0 HG LEU A 26 28.806 23.836 -3.118 1.00 0.00 H new ATOM 0 HD11 LEU A 26 29.298 21.724 -4.318 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.537 21.536 -2.565 1.00 0.00 H new ATOM 0 HD13 LEU A 26 28.074 20.881 -3.339 1.00 0.00 H new ATOM 0 HD21 LEU A 26 27.535 23.269 -5.183 1.00 0.00 H new ATOM 0 HD22 LEU A 26 26.304 22.445 -4.196 1.00 0.00 H new ATOM 0 HD23 LEU A 26 26.530 24.205 -4.051 1.00 0.00 H new TER 449 LEU A 26