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+ -177:sc= 0 (180deg=-0.0165) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.145) USER MOD Single : A 13 LYS NZ :NH3+ 159:sc= -1.02 (180deg=-1.65) USER MOD Single : A 16 LYS NZ :NH3+ 154:sc= -0.199 (180deg=-1.1) USER MOD Single : A 25 HIS : no HD1:sc= -3.32! C(o=-3.3!,f=-7.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 54.182 -0.991 -0.360 1.00 0.00 N ATOM 2 CA GLY A 1 55.110 -0.670 -1.428 1.00 0.00 C ATOM 3 C GLY A 1 56.461 -0.235 -0.894 1.00 0.00 C ATOM 4 O GLY A 1 57.503 -0.668 -1.384 1.00 0.00 O ATOM 0 H1 GLY A 1 53.288 -1.332 -0.768 1.00 0.00 H new ATOM 0 H2 GLY A 1 54.591 -1.731 0.245 1.00 0.00 H new ATOM 0 H3 GLY A 1 54.000 -0.140 0.209 1.00 0.00 H new ATOM 0 HA2 GLY A 1 55.238 -1.540 -2.071 1.00 0.00 H new ATOM 0 HA3 GLY A 1 54.691 0.124 -2.046 1.00 0.00 H new ATOM 10 N ARG A 2 56.441 0.627 0.118 1.00 0.00 N ATOM 11 CA ARG A 2 57.678 1.117 0.716 1.00 0.00 C ATOM 12 C ARG A 2 58.589 1.714 -0.352 1.00 0.00 C ATOM 13 O ARG A 2 59.813 1.689 -0.224 1.00 0.00 O ATOM 14 CB ARG A 2 58.403 -0.026 1.428 1.00 0.00 C ATOM 15 CG ARG A 2 57.475 -0.644 2.477 1.00 0.00 C ATOM 16 CD ARG A 2 58.132 -1.892 3.069 1.00 0.00 C ATOM 17 NE ARG A 2 59.381 -1.504 3.784 1.00 0.00 N ATOM 18 CZ ARG A 2 60.252 -2.417 4.118 1.00 0.00 C ATOM 19 NH1 ARG A 2 61.504 -2.092 4.291 1.00 0.00 N ATOM 20 NH2 ARG A 2 59.871 -3.653 4.281 1.00 0.00 N ATOM 0 H ARG A 2 55.589 0.998 0.538 1.00 0.00 H new ATOM 0 HA ARG A 2 57.428 1.893 1.439 1.00 0.00 H new ATOM 0 HB2 ARG A 2 58.708 -0.783 0.706 1.00 0.00 H new ATOM 0 HB3 ARG A 2 59.311 0.345 1.904 1.00 0.00 H new ATOM 0 HG2 ARG A 2 57.268 0.079 3.266 1.00 0.00 H new ATOM 0 HG3 ARG A 2 56.519 -0.904 2.024 1.00 0.00 H new ATOM 0 HD2 ARG A 2 57.445 -2.386 3.756 1.00 0.00 H new ATOM 0 HD3 ARG A 2 58.360 -2.606 2.278 1.00 0.00 H new ATOM 0 HE ARG A 2 59.555 -0.525 4.012 1.00 0.00 H new ATOM 0 HH11 ARG A 2 61.802 -1.125 4.165 1.00 0.00 H new ATOM 0 HH12 ARG A 2 62.185 -2.805 4.552 1.00 0.00 H new ATOM 0 HH21 ARG A 2 58.892 -3.907 4.148 1.00 0.00 H new ATOM 0 HH22 ARG A 2 60.552 -4.366 4.542 1.00 0.00 H new ATOM 34 N ARG A 3 57.982 2.250 -1.406 1.00 0.00 N ATOM 35 CA ARG A 3 58.747 2.852 -2.492 1.00 0.00 C ATOM 36 C ARG A 3 59.527 4.063 -1.989 1.00 0.00 C ATOM 37 O ARG A 3 60.698 4.243 -2.323 1.00 0.00 O ATOM 38 CB ARG A 3 57.804 3.280 -3.618 1.00 0.00 C ATOM 39 CG ARG A 3 58.621 3.663 -4.855 1.00 0.00 C ATOM 40 CD ARG A 3 57.678 4.137 -5.962 1.00 0.00 C ATOM 41 NE ARG A 3 56.715 3.048 -6.293 1.00 0.00 N ATOM 42 CZ ARG A 3 55.880 3.195 -7.285 1.00 0.00 C ATOM 43 NH1 ARG A 3 56.182 3.981 -8.283 1.00 0.00 N ATOM 44 NH2 ARG A 3 54.742 2.557 -7.280 1.00 0.00 N ATOM 0 H ARG A 3 56.970 2.280 -1.531 1.00 0.00 H new ATOM 0 HA ARG A 3 59.452 2.112 -2.871 1.00 0.00 H new ATOM 0 HB2 ARG A 3 57.118 2.468 -3.860 1.00 0.00 H new ATOM 0 HB3 ARG A 3 57.196 4.125 -3.295 1.00 0.00 H new ATOM 0 HG2 ARG A 3 59.331 4.451 -4.605 1.00 0.00 H new ATOM 0 HG3 ARG A 3 59.202 2.808 -5.199 1.00 0.00 H new ATOM 0 HD2 ARG A 3 57.139 5.028 -5.639 1.00 0.00 H new ATOM 0 HD3 ARG A 3 58.250 4.414 -6.848 1.00 0.00 H new ATOM 0 HE ARG A 3 56.709 2.188 -5.744 1.00 0.00 H new ATOM 0 HH11 ARG A 3 57.071 4.481 -8.288 1.00 0.00 H new ATOM 0 HH12 ARG A 3 55.529 4.095 -9.058 1.00 0.00 H new ATOM 0 HH21 ARG A 3 54.505 1.943 -6.501 1.00 0.00 H new ATOM 0 HH22 ARG A 3 54.089 2.672 -8.055 1.00 0.00 H new ATOM 58 N LYS A 4 58.867 4.890 -1.185 1.00 0.00 N ATOM 59 CA LYS A 4 59.503 6.085 -0.639 1.00 0.00 C ATOM 60 C LYS A 4 58.687 6.630 0.533 1.00 0.00 C ATOM 61 O LYS A 4 57.939 7.596 0.384 1.00 0.00 O ATOM 62 CB LYS A 4 59.627 7.154 -1.736 1.00 0.00 C ATOM 63 CG LYS A 4 58.342 7.180 -2.575 1.00 0.00 C ATOM 64 CD LYS A 4 58.306 8.453 -3.430 1.00 0.00 C ATOM 65 CE LYS A 4 57.230 8.319 -4.511 1.00 0.00 C ATOM 66 NZ LYS A 4 57.146 9.588 -5.287 1.00 0.00 N ATOM 0 H LYS A 4 57.897 4.757 -0.898 1.00 0.00 H new ATOM 0 HA LYS A 4 60.498 5.824 -0.279 1.00 0.00 H new ATOM 0 HB2 LYS A 4 59.800 8.132 -1.287 1.00 0.00 H new ATOM 0 HB3 LYS A 4 60.485 6.939 -2.373 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.297 6.299 -3.216 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.470 7.144 -1.922 1.00 0.00 H new ATOM 0 HD2 LYS A 4 58.098 9.319 -2.802 1.00 0.00 H new ATOM 0 HD3 LYS A 4 59.279 8.621 -3.891 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.468 7.489 -5.176 1.00 0.00 H new ATOM 0 HE3 LYS A 4 56.266 8.095 -4.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 56.415 9.498 -6.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 56.900 10.370 -4.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 58.064 9.783 -5.734 1.00 0.00 H new ATOM 80 N ARG A 5 58.834 6.001 1.695 1.00 0.00 N ATOM 81 CA ARG A 5 58.101 6.433 2.879 1.00 0.00 C ATOM 82 C ARG A 5 56.612 6.536 2.570 1.00 0.00 C ATOM 83 O ARG A 5 56.179 6.245 1.456 1.00 0.00 O ATOM 84 CB ARG A 5 58.620 7.792 3.352 1.00 0.00 C ATOM 85 CG ARG A 5 60.090 7.667 3.754 1.00 0.00 C ATOM 86 CD ARG A 5 60.635 9.047 4.134 1.00 0.00 C ATOM 87 NE ARG A 5 59.873 9.577 5.300 1.00 0.00 N ATOM 88 CZ ARG A 5 60.034 10.816 5.677 1.00 0.00 C ATOM 89 NH1 ARG A 5 60.844 11.600 5.018 1.00 0.00 N ATOM 90 NH2 ARG A 5 59.385 11.273 6.713 1.00 0.00 N ATOM 0 H ARG A 5 59.447 5.199 1.841 1.00 0.00 H new ATOM 0 HA ARG A 5 58.252 5.696 3.668 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.511 8.531 2.558 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.030 8.144 4.198 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.191 6.980 4.594 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.669 7.250 2.930 1.00 0.00 H new ATOM 0 HD2 ARG A 5 61.695 8.977 4.380 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.549 9.730 3.289 1.00 0.00 H new ATOM 0 HE ARG A 5 59.225 8.971 5.804 1.00 0.00 H new ATOM 0 HH11 ARG A 5 61.351 11.244 4.208 1.00 0.00 H new ATOM 0 HH12 ARG A 5 60.969 12.568 5.313 1.00 0.00 H new ATOM 0 HH21 ARG A 5 58.752 10.662 7.228 1.00 0.00 H new ATOM 0 HH22 ARG A 5 59.511 12.241 7.007 1.00 0.00 H new ATOM 104 N LYS A 6 55.832 6.952 3.564 1.00 0.00 N ATOM 105 CA LYS A 6 54.387 7.093 3.391 1.00 0.00 C ATOM 106 C LYS A 6 54.055 8.451 2.778 1.00 0.00 C ATOM 107 O LYS A 6 53.799 9.419 3.494 1.00 0.00 O ATOM 108 CB LYS A 6 53.688 6.954 4.746 1.00 0.00 C ATOM 109 CG LYS A 6 54.233 5.725 5.477 1.00 0.00 C ATOM 110 CD LYS A 6 53.499 5.554 6.809 1.00 0.00 C ATOM 111 CE LYS A 6 54.204 4.486 7.648 1.00 0.00 C ATOM 112 NZ LYS A 6 54.074 3.161 6.977 1.00 0.00 N ATOM 0 H LYS A 6 56.173 7.197 4.494 1.00 0.00 H new ATOM 0 HA LYS A 6 54.036 6.309 2.720 1.00 0.00 H new ATOM 0 HB2 LYS A 6 53.852 7.849 5.345 1.00 0.00 H new ATOM 0 HB3 LYS A 6 52.612 6.858 4.604 1.00 0.00 H new ATOM 0 HG2 LYS A 6 54.102 4.835 4.861 1.00 0.00 H new ATOM 0 HG3 LYS A 6 55.303 5.838 5.651 1.00 0.00 H new ATOM 0 HD2 LYS A 6 53.479 6.501 7.349 1.00 0.00 H new ATOM 0 HD3 LYS A 6 52.463 5.266 6.631 1.00 0.00 H new ATOM 0 HE2 LYS A 6 55.256 4.741 7.771 1.00 0.00 H new ATOM 0 HE3 LYS A 6 53.767 4.445 8.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 54.400 2.412 7.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 53.078 2.994 6.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 54.653 3.151 6.113 1.00 0.00 H new ATOM 126 N TRP A 7 54.063 8.516 1.449 1.00 0.00 N ATOM 127 CA TRP A 7 53.763 9.763 0.750 1.00 0.00 C ATOM 128 C TRP A 7 53.405 9.496 -0.708 1.00 0.00 C ATOM 129 O TRP A 7 53.045 10.414 -1.445 1.00 0.00 O ATOM 130 CB TRP A 7 54.970 10.700 0.817 1.00 0.00 C ATOM 131 CG TRP A 7 54.615 12.013 0.195 1.00 0.00 C ATOM 132 CD1 TRP A 7 53.738 12.907 0.713 1.00 0.00 C ATOM 133 CD2 TRP A 7 55.109 12.595 -1.046 1.00 0.00 C ATOM 134 NE1 TRP A 7 53.661 14.002 -0.131 1.00 0.00 N ATOM 135 CE2 TRP A 7 54.484 13.862 -1.229 1.00 0.00 C ATOM 136 CE3 TRP A 7 56.032 12.153 -2.028 1.00 0.00 C ATOM 137 CZ2 TRP A 7 54.766 14.665 -2.348 1.00 0.00 C ATOM 138 CZ3 TRP A 7 56.318 12.958 -3.157 1.00 0.00 C ATOM 139 CH2 TRP A 7 55.685 14.212 -3.315 1.00 0.00 C ATOM 0 H TRP A 7 54.272 7.726 0.838 1.00 0.00 H new ATOM 0 HA TRP A 7 52.908 10.231 1.238 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.273 10.846 1.854 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.818 10.256 0.296 1.00 0.00 H new ATOM 0 HD1 TRP A 7 53.188 12.785 1.635 1.00 0.00 H new ATOM 0 HE1 TRP A 7 53.067 14.814 0.039 1.00 0.00 H new ATOM 0 HE3 TRP A 7 56.520 11.196 -1.914 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 54.281 15.623 -2.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 57.022 12.613 -3.900 1.00 0.00 H new ATOM 0 HH2 TRP A 7 55.906 14.823 -4.178 1.00 0.00 H new ATOM 150 N LEU A 8 53.501 8.235 -1.120 1.00 0.00 N ATOM 151 CA LEU A 8 53.177 7.872 -2.497 1.00 0.00 C ATOM 152 C LEU A 8 51.697 8.140 -2.773 1.00 0.00 C ATOM 153 O LEU A 8 51.324 9.236 -3.189 1.00 0.00 O ATOM 154 CB LEU A 8 53.512 6.381 -2.755 1.00 0.00 C ATOM 155 CG LEU A 8 53.265 5.536 -1.470 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.753 4.136 -1.844 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.575 5.393 -0.664 1.00 0.00 C ATOM 0 H LEU A 8 53.796 7.457 -0.530 1.00 0.00 H new ATOM 0 HA LEU A 8 53.777 8.482 -3.172 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.898 6.000 -3.571 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.552 6.284 -3.066 1.00 0.00 H new ATOM 0 HG LEU A 8 52.518 6.048 -0.864 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.584 3.556 -0.937 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.817 4.226 -2.396 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.493 3.632 -2.465 1.00 0.00 H new ATOM 0 HD21 LEU A 8 54.388 4.800 0.232 1.00 0.00 H new ATOM 0 HD22 LEU A 8 55.327 4.897 -1.277 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.935 6.381 -0.377 1.00 0.00 H new ATOM 169 N ARG A 9 50.860 7.131 -2.541 1.00 0.00 N ATOM 170 CA ARG A 9 49.425 7.272 -2.771 1.00 0.00 C ATOM 171 C ARG A 9 48.680 6.051 -2.238 1.00 0.00 C ATOM 172 O ARG A 9 47.603 5.708 -2.727 1.00 0.00 O ATOM 173 CB ARG A 9 49.147 7.444 -4.280 1.00 0.00 C ATOM 174 CG ARG A 9 47.773 8.121 -4.509 1.00 0.00 C ATOM 175 CD ARG A 9 47.918 9.649 -4.493 1.00 0.00 C ATOM 176 NE ARG A 9 48.727 10.083 -5.667 1.00 0.00 N ATOM 177 CZ ARG A 9 48.823 11.351 -5.962 1.00 0.00 C ATOM 178 NH1 ARG A 9 49.994 11.887 -6.167 1.00 0.00 N ATOM 179 NH2 ARG A 9 47.746 12.083 -6.049 1.00 0.00 N ATOM 0 H ARG A 9 51.148 6.215 -2.197 1.00 0.00 H new ATOM 0 HA ARG A 9 49.071 8.156 -2.241 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.935 8.045 -4.734 1.00 0.00 H new ATOM 0 HB3 ARG A 9 49.165 6.471 -4.772 1.00 0.00 H new ATOM 0 HG2 ARG A 9 47.357 7.799 -5.464 1.00 0.00 H new ATOM 0 HG3 ARG A 9 47.073 7.808 -3.734 1.00 0.00 H new ATOM 0 HD2 ARG A 9 46.935 10.119 -4.522 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.398 9.970 -3.568 1.00 0.00 H new ATOM 0 HE ARG A 9 49.206 9.389 -6.240 1.00 0.00 H new ATOM 0 HH11 ARG A 9 50.836 11.315 -6.097 1.00 0.00 H new ATOM 0 HH12 ARG A 9 50.068 12.878 -6.397 1.00 0.00 H new ATOM 0 HH21 ARG A 9 46.830 11.664 -5.887 1.00 0.00 H new ATOM 0 HH22 ARG A 9 47.820 13.074 -6.279 1.00 0.00 H new ATOM 193 N ARG A 10 49.253 5.401 -1.227 1.00 0.00 N ATOM 194 CA ARG A 10 48.622 4.224 -0.634 1.00 0.00 C ATOM 195 C ARG A 10 47.155 4.527 -0.320 1.00 0.00 C ATOM 196 O ARG A 10 46.277 4.318 -1.158 1.00 0.00 O ATOM 197 CB ARG A 10 49.381 3.790 0.644 1.00 0.00 C ATOM 198 CG ARG A 10 50.032 5.011 1.314 1.00 0.00 C ATOM 199 CD ARG A 10 50.476 4.653 2.737 1.00 0.00 C ATOM 200 NE ARG A 10 49.283 4.598 3.635 1.00 0.00 N ATOM 201 CZ ARG A 10 48.831 5.688 4.200 1.00 0.00 C ATOM 202 NH1 ARG A 10 49.230 6.856 3.776 1.00 0.00 N ATOM 203 NH2 ARG A 10 47.983 5.607 5.189 1.00 0.00 N ATOM 0 H ARG A 10 50.143 5.666 -0.805 1.00 0.00 H new ATOM 0 HA ARG A 10 48.664 3.400 -1.346 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.693 3.308 1.339 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.145 3.055 0.390 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.890 5.343 0.729 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.325 5.840 1.342 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.989 3.691 2.738 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.187 5.394 3.104 1.00 0.00 H new ATOM 0 HE ARG A 10 48.819 3.706 3.808 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.894 6.919 3.004 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.878 7.706 4.216 1.00 0.00 H new ATOM 0 HH21 ARG A 10 47.673 4.694 5.521 1.00 0.00 H new ATOM 0 HH22 ARG A 10 47.631 6.457 5.630 1.00 0.00 H new ATOM 217 N ILE A 11 46.896 5.028 0.885 1.00 0.00 N ATOM 218 CA ILE A 11 45.532 5.367 1.288 1.00 0.00 C ATOM 219 C ILE A 11 45.164 6.745 0.735 1.00 0.00 C ATOM 220 O ILE A 11 43.985 7.074 0.606 1.00 0.00 O ATOM 221 CB ILE A 11 45.406 5.353 2.849 1.00 0.00 C ATOM 222 CG1 ILE A 11 45.124 3.910 3.351 1.00 0.00 C ATOM 223 CG2 ILE A 11 44.305 6.314 3.346 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.629 3.546 3.239 1.00 0.00 C ATOM 0 H ILE A 11 47.606 5.208 1.595 1.00 0.00 H new ATOM 0 HA ILE A 11 44.844 4.625 0.884 1.00 0.00 H new ATOM 0 HB ILE A 11 46.355 5.699 3.259 1.00 0.00 H new ATOM 0 HG12 ILE A 11 45.715 3.201 2.771 1.00 0.00 H new ATOM 0 HG13 ILE A 11 45.444 3.817 4.389 1.00 0.00 H new ATOM 0 HG21 ILE A 11 44.251 6.274 4.434 1.00 0.00 H new ATOM 0 HG22 ILE A 11 44.541 7.331 3.032 1.00 0.00 H new ATOM 0 HG23 ILE A 11 43.345 6.017 2.924 1.00 0.00 H new ATOM 0 HD11 ILE A 11 43.474 2.529 3.600 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.040 4.238 3.840 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.315 3.613 2.197 1.00 0.00 H new ATOM 236 N GLY A 12 46.175 7.541 0.397 1.00 0.00 N ATOM 237 CA GLY A 12 45.918 8.861 -0.148 1.00 0.00 C ATOM 238 C GLY A 12 45.000 8.775 -1.343 1.00 0.00 C ATOM 239 O GLY A 12 44.106 9.603 -1.517 1.00 0.00 O ATOM 0 H GLY A 12 47.161 7.297 0.490 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.469 9.495 0.617 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.858 9.329 -0.438 1.00 0.00 H new ATOM 243 N LYS A 13 45.208 7.746 -2.159 1.00 0.00 N ATOM 244 CA LYS A 13 44.374 7.527 -3.337 1.00 0.00 C ATOM 245 C LYS A 13 42.905 7.694 -2.968 1.00 0.00 C ATOM 246 O LYS A 13 42.088 8.126 -3.780 1.00 0.00 O ATOM 247 CB LYS A 13 44.595 6.116 -3.871 1.00 0.00 C ATOM 248 CG LYS A 13 43.789 5.927 -5.156 1.00 0.00 C ATOM 249 CD LYS A 13 44.167 4.594 -5.815 1.00 0.00 C ATOM 250 CE LYS A 13 43.916 3.429 -4.845 1.00 0.00 C ATOM 251 NZ LYS A 13 42.646 3.659 -4.100 1.00 0.00 N ATOM 0 H LYS A 13 45.944 7.053 -2.027 1.00 0.00 H new ATOM 0 HA LYS A 13 44.645 8.255 -4.101 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.655 5.951 -4.066 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.290 5.381 -3.126 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.722 5.943 -4.933 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.984 6.751 -5.843 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.583 4.451 -6.724 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.216 4.611 -6.110 1.00 0.00 H new ATOM 0 HE2 LYS A 13 43.860 2.490 -5.396 1.00 0.00 H new ATOM 0 HE3 LYS A 13 44.748 3.340 -4.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 42.293 2.754 -3.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.820 4.314 -3.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 41.937 4.069 -4.741 1.00 0.00 H new ATOM 265 N GLY A 14 42.584 7.348 -1.725 1.00 0.00 N ATOM 266 CA GLY A 14 41.227 7.462 -1.227 1.00 0.00 C ATOM 267 C GLY A 14 40.958 8.850 -0.688 1.00 0.00 C ATOM 268 O GLY A 14 39.889 9.419 -0.917 1.00 0.00 O ATOM 0 H GLY A 14 43.252 6.985 -1.045 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.523 7.237 -2.028 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.062 6.725 -0.441 1.00 0.00 H new ATOM 272 N VAL A 15 41.936 9.402 0.034 1.00 0.00 N ATOM 273 CA VAL A 15 41.797 10.744 0.608 1.00 0.00 C ATOM 274 C VAL A 15 42.403 11.797 -0.315 1.00 0.00 C ATOM 275 O VAL A 15 41.680 12.536 -0.972 1.00 0.00 O ATOM 276 CB VAL A 15 42.503 10.837 1.971 1.00 0.00 C ATOM 277 CG1 VAL A 15 42.217 12.199 2.605 1.00 0.00 C ATOM 278 CG2 VAL A 15 41.988 9.727 2.890 1.00 0.00 C ATOM 0 H VAL A 15 42.826 8.946 0.234 1.00 0.00 H new ATOM 0 HA VAL A 15 40.730 10.929 0.732 1.00 0.00 H new ATOM 0 HB VAL A 15 43.578 10.722 1.830 1.00 0.00 H new ATOM 0 HG11 VAL A 15 42.718 12.263 3.571 1.00 0.00 H new ATOM 0 HG12 VAL A 15 42.586 12.989 1.951 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.142 12.317 2.745 1.00 0.00 H new ATOM 0 HG21 VAL A 15 42.488 9.793 3.856 1.00 0.00 H new ATOM 0 HG22 VAL A 15 40.913 9.840 3.030 1.00 0.00 H new ATOM 0 HG23 VAL A 15 42.195 8.756 2.440 1.00 0.00 H new ATOM 288 N LYS A 16 43.736 11.863 -0.339 1.00 0.00 N ATOM 289 CA LYS A 16 44.461 12.841 -1.161 1.00 0.00 C ATOM 290 C LYS A 16 43.750 13.149 -2.482 1.00 0.00 C ATOM 291 O LYS A 16 43.745 14.294 -2.932 1.00 0.00 O ATOM 292 CB LYS A 16 45.874 12.326 -1.455 1.00 0.00 C ATOM 293 CG LYS A 16 46.738 13.472 -1.993 1.00 0.00 C ATOM 294 CD LYS A 16 48.150 12.958 -2.280 1.00 0.00 C ATOM 295 CE LYS A 16 49.063 14.137 -2.626 1.00 0.00 C ATOM 296 NZ LYS A 16 49.065 15.112 -1.501 1.00 0.00 N ATOM 0 H LYS A 16 44.341 11.247 0.205 1.00 0.00 H new ATOM 0 HA LYS A 16 44.502 13.768 -0.588 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.319 11.917 -0.548 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.832 11.516 -2.183 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.296 13.878 -2.903 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.776 14.284 -1.267 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.538 12.426 -1.411 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.129 12.247 -3.106 1.00 0.00 H new ATOM 0 HE2 LYS A 16 50.076 13.782 -2.815 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.719 14.621 -3.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 49.956 15.649 -1.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 48.265 15.767 -1.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 48.976 14.602 -0.599 1.00 0.00 H new ATOM 310 N ILE A 17 43.163 12.130 -3.106 1.00 0.00 N ATOM 311 CA ILE A 17 42.468 12.323 -4.380 1.00 0.00 C ATOM 312 C ILE A 17 41.565 13.564 -4.348 1.00 0.00 C ATOM 313 O ILE A 17 41.104 14.026 -5.393 1.00 0.00 O ATOM 314 CB ILE A 17 41.611 11.088 -4.726 1.00 0.00 C ATOM 315 CG1 ILE A 17 40.844 11.329 -6.043 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.626 10.820 -3.581 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.328 10.002 -6.614 1.00 0.00 C ATOM 0 H ILE A 17 43.153 11.172 -2.756 1.00 0.00 H new ATOM 0 HA ILE A 17 43.234 12.465 -5.143 1.00 0.00 H new ATOM 0 HB ILE A 17 42.258 10.221 -4.856 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.008 12.005 -5.865 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.498 11.814 -6.768 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.018 9.948 -3.821 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.180 10.634 -2.661 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.980 11.687 -3.447 1.00 0.00 H new ATOM 0 HD11 ILE A 17 39.789 10.190 -7.543 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.170 9.339 -6.811 1.00 0.00 H new ATOM 0 HD13 ILE A 17 39.657 9.533 -5.894 1.00 0.00 H new ATOM 329 N ILE A 18 41.318 14.102 -3.156 1.00 0.00 N ATOM 330 CA ILE A 18 40.470 15.285 -3.025 1.00 0.00 C ATOM 331 C ILE A 18 40.692 15.976 -1.679 1.00 0.00 C ATOM 332 O ILE A 18 40.578 17.197 -1.575 1.00 0.00 O ATOM 333 CB ILE A 18 38.980 14.907 -3.152 1.00 0.00 C ATOM 334 CG1 ILE A 18 38.129 16.186 -3.163 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.569 14.015 -1.973 1.00 0.00 C ATOM 336 CD1 ILE A 18 36.662 15.842 -3.451 1.00 0.00 C ATOM 0 H ILE A 18 41.688 13.743 -2.276 1.00 0.00 H new ATOM 0 HA ILE A 18 40.743 15.969 -3.829 1.00 0.00 H new ATOM 0 HB ILE A 18 38.821 14.360 -4.081 1.00 0.00 H new ATOM 0 HG12 ILE A 18 38.209 16.694 -2.202 1.00 0.00 H new ATOM 0 HG13 ILE A 18 38.504 16.875 -3.920 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.516 13.750 -2.067 1.00 0.00 H new ATOM 0 HG22 ILE A 18 39.173 13.107 -1.976 1.00 0.00 H new ATOM 0 HG23 ILE A 18 38.726 14.553 -1.038 1.00 0.00 H new ATOM 0 HD11 ILE A 18 36.068 16.756 -3.456 1.00 0.00 H new ATOM 0 HD12 ILE A 18 36.587 15.355 -4.423 1.00 0.00 H new ATOM 0 HD13 ILE A 18 36.287 15.171 -2.678 1.00 0.00 H new ATOM 348 N GLY A 19 41.008 15.192 -0.651 1.00 0.00 N ATOM 349 CA GLY A 19 41.238 15.747 0.669 1.00 0.00 C ATOM 350 C GLY A 19 40.078 16.608 1.132 1.00 0.00 C ATOM 351 O GLY A 19 40.255 17.781 1.457 1.00 0.00 O ATOM 0 H GLY A 19 41.109 14.179 -0.711 1.00 0.00 H new ATOM 0 HA2 GLY A 19 41.395 14.937 1.381 1.00 0.00 H new ATOM 0 HA3 GLY A 19 42.151 16.343 0.658 1.00 0.00 H new ATOM 355 N GLY A 20 38.886 16.020 1.162 1.00 0.00 N ATOM 356 CA GLY A 20 37.702 16.743 1.587 1.00 0.00 C ATOM 357 C GLY A 20 36.525 15.816 1.820 1.00 0.00 C ATOM 358 O GLY A 20 36.079 15.640 2.954 1.00 0.00 O ATOM 0 H GLY A 20 38.719 15.049 0.898 1.00 0.00 H new ATOM 0 HA2 GLY A 20 37.920 17.290 2.504 1.00 0.00 H new ATOM 0 HA3 GLY A 20 37.437 17.482 0.831 1.00 0.00 H new ATOM 362 N ALA A 21 36.021 15.221 0.743 1.00 0.00 N ATOM 363 CA ALA A 21 34.888 14.306 0.846 1.00 0.00 C ATOM 364 C ALA A 21 35.137 13.272 1.939 1.00 0.00 C ATOM 365 O ALA A 21 34.279 13.034 2.789 1.00 0.00 O ATOM 366 CB ALA A 21 34.666 13.609 -0.487 1.00 0.00 C ATOM 0 H ALA A 21 36.375 15.354 -0.204 1.00 0.00 H new ATOM 0 HA ALA A 21 33.997 14.878 1.105 1.00 0.00 H new ATOM 0 HB1 ALA A 21 33.819 12.927 -0.405 1.00 0.00 H new ATOM 0 HB2 ALA A 21 34.459 14.353 -1.257 1.00 0.00 H new ATOM 0 HB3 ALA A 21 35.560 13.046 -0.757 1.00 0.00 H new ATOM 372 N ALA A 22 36.322 12.665 1.913 1.00 0.00 N ATOM 373 CA ALA A 22 36.686 11.660 2.909 1.00 0.00 C ATOM 374 C ALA A 22 37.196 12.335 4.178 1.00 0.00 C ATOM 375 O ALA A 22 36.917 11.883 5.289 1.00 0.00 O ATOM 376 CB ALA A 22 37.761 10.745 2.344 1.00 0.00 C ATOM 0 H ALA A 22 37.043 12.851 1.216 1.00 0.00 H new ATOM 0 HA ALA A 22 35.803 11.071 3.156 1.00 0.00 H new ATOM 0 HB1 ALA A 22 38.030 9.997 3.089 1.00 0.00 H new ATOM 0 HB2 ALA A 22 37.383 10.248 1.451 1.00 0.00 H new ATOM 0 HB3 ALA A 22 38.641 11.334 2.086 1.00 0.00 H new ATOM 382 N LEU A 23 37.948 13.419 4.003 1.00 0.00 N ATOM 383 CA LEU A 23 38.497 14.154 5.139 1.00 0.00 C ATOM 384 C LEU A 23 37.408 14.987 5.811 1.00 0.00 C ATOM 385 O LEU A 23 37.434 16.216 5.758 1.00 0.00 O ATOM 386 CB LEU A 23 39.632 15.073 4.662 1.00 0.00 C ATOM 387 CG LEU A 23 40.424 15.634 5.871 1.00 0.00 C ATOM 388 CD1 LEU A 23 41.480 14.623 6.350 1.00 0.00 C ATOM 389 CD2 LEU A 23 41.138 16.929 5.462 1.00 0.00 C ATOM 0 H LEU A 23 38.190 13.806 3.091 1.00 0.00 H new ATOM 0 HA LEU A 23 38.888 13.439 5.863 1.00 0.00 H new ATOM 0 HB2 LEU A 23 40.304 14.520 4.005 1.00 0.00 H new ATOM 0 HB3 LEU A 23 39.220 15.895 4.077 1.00 0.00 H new ATOM 0 HG LEU A 23 39.719 15.827 6.680 1.00 0.00 H new ATOM 0 HD11 LEU A 23 42.023 15.039 7.199 1.00 0.00 H new ATOM 0 HD12 LEU A 23 40.988 13.698 6.652 1.00 0.00 H new ATOM 0 HD13 LEU A 23 42.178 14.415 5.539 1.00 0.00 H new ATOM 0 HD21 LEU A 23 41.694 17.322 6.313 1.00 0.00 H new ATOM 0 HD22 LEU A 23 41.827 16.722 4.643 1.00 0.00 H new ATOM 0 HD23 LEU A 23 40.401 17.664 5.139 1.00 0.00 H new ATOM 401 N ASP A 24 36.456 14.308 6.444 1.00 0.00 N ATOM 402 CA ASP A 24 35.365 14.997 7.123 1.00 0.00 C ATOM 403 C ASP A 24 34.590 14.028 8.009 1.00 0.00 C ATOM 404 O ASP A 24 33.886 14.440 8.930 1.00 0.00 O ATOM 405 CB ASP A 24 34.420 15.623 6.096 1.00 0.00 C ATOM 406 CG ASP A 24 33.776 14.517 5.255 1.00 0.00 C ATOM 407 OD1 ASP A 24 34.371 13.458 5.149 1.00 0.00 O ATOM 408 OD2 ASP A 24 32.698 14.750 4.731 1.00 0.00 O ATOM 0 H ASP A 24 36.418 13.290 6.501 1.00 0.00 H new ATOM 0 HA ASP A 24 35.790 15.783 7.748 1.00 0.00 H new ATOM 0 HB2 ASP A 24 33.650 16.205 6.602 1.00 0.00 H new ATOM 0 HB3 ASP A 24 34.969 16.311 5.453 1.00 0.00 H new ATOM 413 N HIS A 25 34.725 12.737 7.725 1.00 0.00 N ATOM 414 CA HIS A 25 34.033 11.715 8.503 1.00 0.00 C ATOM 415 C HIS A 25 34.680 11.560 9.875 1.00 0.00 C ATOM 416 O HIS A 25 35.830 11.135 9.986 1.00 0.00 O ATOM 417 CB HIS A 25 34.072 10.378 7.762 1.00 0.00 C ATOM 418 CG HIS A 25 33.286 10.490 6.484 1.00 0.00 C ATOM 419 ND1 HIS A 25 32.864 11.710 5.981 1.00 0.00 N ATOM 420 CD2 HIS A 25 32.839 9.542 5.598 1.00 0.00 C ATOM 421 CE1 HIS A 25 32.194 11.468 4.840 1.00 0.00 C ATOM 422 NE2 HIS A 25 32.148 10.163 4.560 1.00 0.00 N ATOM 0 H HIS A 25 35.303 12.375 6.967 1.00 0.00 H new ATOM 0 HA HIS A 25 32.996 12.024 8.635 1.00 0.00 H new ATOM 0 HB2 HIS A 25 35.103 10.101 7.544 1.00 0.00 H new ATOM 0 HB3 HIS A 25 33.656 9.590 8.390 1.00 0.00 H new ATOM 0 HD2 HIS A 25 32.998 8.478 5.691 1.00 0.00 H new ATOM 0 HE1 HIS A 25 31.748 12.236 4.225 1.00 0.00 H new ATOM 0 HE2 HIS A 25 31.703 9.717 3.758 1.00 0.00 H new ATOM 430 N LEU A 26 33.933 11.907 10.919 1.00 0.00 N ATOM 431 CA LEU A 26 34.445 11.802 12.280 1.00 0.00 C ATOM 432 C LEU A 26 34.590 10.337 12.685 1.00 0.00 C ATOM 433 O LEU A 26 34.489 9.996 13.863 1.00 0.00 O ATOM 434 CB LEU A 26 33.502 12.522 13.254 1.00 0.00 C ATOM 435 CG LEU A 26 33.040 13.855 12.652 1.00 0.00 C ATOM 436 CD1 LEU A 26 32.206 14.614 13.688 1.00 0.00 C ATOM 437 CD2 LEU A 26 34.258 14.700 12.253 1.00 0.00 C ATOM 0 H LEU A 26 32.979 12.261 10.849 1.00 0.00 H new ATOM 0 HA LEU A 26 35.427 12.274 12.318 1.00 0.00 H new ATOM 0 HB2 LEU A 26 32.639 11.892 13.469 1.00 0.00 H new ATOM 0 HB3 LEU A 26 34.011 12.699 14.201 1.00 0.00 H new ATOM 0 HG LEU A 26 32.437 13.661 11.765 1.00 0.00 H new ATOM 0 HD11 LEU A 26 31.875 15.562 13.265 1.00 0.00 H new ATOM 0 HD12 LEU A 26 31.337 14.017 13.964 1.00 0.00 H new ATOM 0 HD13 LEU A 26 32.812 14.804 14.574 1.00 0.00 H new ATOM 0 HD21 LEU A 26 33.921 15.645 11.826 1.00 0.00 H new ATOM 0 HD22 LEU A 26 34.869 14.897 13.134 1.00 0.00 H new ATOM 0 HD23 LEU A 26 34.850 14.159 11.515 1.00 0.00 H new TER 449 LEU A 26