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+ -111:sc= 0.073 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -155:sc= -1.1 (180deg=-1.75) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -160:sc= -0.118 (180deg=-0.777) USER MOD Single : A 25 HIS : no HD1:sc= -2.43! C(o=-2.4!,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 54.723 -0.374 -0.129 1.00 0.00 N ATOM 2 CA GLY A 1 55.909 -0.272 0.701 1.00 0.00 C ATOM 3 C GLY A 1 56.427 1.151 0.779 1.00 0.00 C ATOM 4 O GLY A 1 56.070 1.998 -0.040 1.00 0.00 O ATOM 0 H1 GLY A 1 53.900 -0.593 0.467 1.00 0.00 H new ATOM 0 H2 GLY A 1 54.565 0.529 -0.621 1.00 0.00 H new ATOM 0 H3 GLY A 1 54.854 -1.131 -0.830 1.00 0.00 H new ATOM 0 HA2 GLY A 1 55.681 -0.630 1.705 1.00 0.00 H new ATOM 0 HA3 GLY A 1 56.689 -0.920 0.301 1.00 0.00 H new ATOM 10 N ARG A 2 57.272 1.413 1.772 1.00 0.00 N ATOM 11 CA ARG A 2 57.840 2.747 1.955 1.00 0.00 C ATOM 12 C ARG A 2 58.965 2.998 0.953 1.00 0.00 C ATOM 13 O ARG A 2 60.024 3.510 1.310 1.00 0.00 O ATOM 14 CB ARG A 2 58.379 2.898 3.381 1.00 0.00 C ATOM 15 CG ARG A 2 59.374 1.774 3.685 1.00 0.00 C ATOM 16 CD ARG A 2 59.931 1.955 5.099 1.00 0.00 C ATOM 17 NE ARG A 2 60.699 3.230 5.173 1.00 0.00 N ATOM 18 CZ ARG A 2 61.424 3.493 6.226 1.00 0.00 C ATOM 19 NH1 ARG A 2 60.958 3.241 7.419 1.00 0.00 N ATOM 20 NH2 ARG A 2 62.615 4.008 6.086 1.00 0.00 N ATOM 0 H ARG A 2 57.578 0.724 2.459 1.00 0.00 H new ATOM 0 HA ARG A 2 57.051 3.480 1.786 1.00 0.00 H new ATOM 0 HB2 ARG A 2 58.866 3.867 3.494 1.00 0.00 H new ATOM 0 HB3 ARG A 2 57.556 2.870 4.095 1.00 0.00 H new ATOM 0 HG2 ARG A 2 58.882 0.805 3.597 1.00 0.00 H new ATOM 0 HG3 ARG A 2 60.186 1.786 2.958 1.00 0.00 H new ATOM 0 HD2 ARG A 2 59.116 1.967 5.823 1.00 0.00 H new ATOM 0 HD3 ARG A 2 60.575 1.115 5.357 1.00 0.00 H new ATOM 0 HE ARG A 2 60.658 3.896 4.402 1.00 0.00 H new ATOM 0 HH11 ARG A 2 60.027 2.838 7.528 1.00 0.00 H new ATOM 0 HH12 ARG A 2 61.525 3.447 8.242 1.00 0.00 H new ATOM 0 HH21 ARG A 2 62.979 4.205 5.154 1.00 0.00 H new ATOM 0 HH22 ARG A 2 63.182 4.214 6.909 1.00 0.00 H new ATOM 34 N ARG A 3 58.724 2.635 -0.304 1.00 0.00 N ATOM 35 CA ARG A 3 59.725 2.829 -1.348 1.00 0.00 C ATOM 36 C ARG A 3 60.183 4.284 -1.391 1.00 0.00 C ATOM 37 O ARG A 3 61.311 4.577 -1.788 1.00 0.00 O ATOM 38 CB ARG A 3 59.147 2.434 -2.709 1.00 0.00 C ATOM 39 CG ARG A 3 60.227 2.579 -3.783 1.00 0.00 C ATOM 40 CD ARG A 3 59.736 1.956 -5.090 1.00 0.00 C ATOM 41 NE ARG A 3 58.476 2.631 -5.518 1.00 0.00 N ATOM 42 CZ ARG A 3 58.045 2.496 -6.743 1.00 0.00 C ATOM 43 NH1 ARG A 3 58.441 3.327 -7.669 1.00 0.00 N ATOM 44 NH2 ARG A 3 57.219 1.531 -7.043 1.00 0.00 N ATOM 0 H ARG A 3 57.853 2.209 -0.622 1.00 0.00 H new ATOM 0 HA ARG A 3 60.583 2.197 -1.121 1.00 0.00 H new ATOM 0 HB2 ARG A 3 58.785 1.406 -2.678 1.00 0.00 H new ATOM 0 HB3 ARG A 3 58.292 3.066 -2.950 1.00 0.00 H new ATOM 0 HG2 ARG A 3 60.463 3.632 -3.936 1.00 0.00 H new ATOM 0 HG3 ARG A 3 61.146 2.091 -3.458 1.00 0.00 H new ATOM 0 HD2 ARG A 3 60.497 2.059 -5.863 1.00 0.00 H new ATOM 0 HD3 ARG A 3 59.562 0.889 -4.954 1.00 0.00 H new ATOM 0 HE ARG A 3 57.951 3.199 -4.853 1.00 0.00 H new ATOM 0 HH11 ARG A 3 59.087 4.081 -7.435 1.00 0.00 H new ATOM 0 HH12 ARG A 3 58.105 3.222 -8.626 1.00 0.00 H new ATOM 0 HH21 ARG A 3 56.910 0.881 -6.320 1.00 0.00 H new ATOM 0 HH22 ARG A 3 56.883 1.427 -8.000 1.00 0.00 H new ATOM 58 N LYS A 4 59.300 5.194 -0.979 1.00 0.00 N ATOM 59 CA LYS A 4 59.617 6.623 -0.972 1.00 0.00 C ATOM 60 C LYS A 4 58.856 7.325 0.146 1.00 0.00 C ATOM 61 O LYS A 4 58.184 8.331 -0.081 1.00 0.00 O ATOM 62 CB LYS A 4 59.258 7.255 -2.325 1.00 0.00 C ATOM 63 CG LYS A 4 57.790 6.964 -2.677 1.00 0.00 C ATOM 64 CD LYS A 4 57.542 7.256 -4.161 1.00 0.00 C ATOM 65 CE LYS A 4 57.948 8.696 -4.487 1.00 0.00 C ATOM 66 NZ LYS A 4 57.480 9.605 -3.402 1.00 0.00 N ATOM 0 H LYS A 4 58.362 4.968 -0.647 1.00 0.00 H new ATOM 0 HA LYS A 4 60.687 6.740 -0.801 1.00 0.00 H new ATOM 0 HB2 LYS A 4 59.423 8.332 -2.286 1.00 0.00 H new ATOM 0 HB3 LYS A 4 59.911 6.860 -3.103 1.00 0.00 H new ATOM 0 HG2 LYS A 4 57.554 5.923 -2.458 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.131 7.577 -2.062 1.00 0.00 H new ATOM 0 HD2 LYS A 4 58.112 6.561 -4.777 1.00 0.00 H new ATOM 0 HD3 LYS A 4 56.489 7.104 -4.399 1.00 0.00 H new ATOM 0 HE2 LYS A 4 59.031 8.765 -4.591 1.00 0.00 H new ATOM 0 HE3 LYS A 4 57.516 8.999 -5.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 57.362 10.566 -3.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 56.569 9.265 -3.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 58.182 9.619 -2.634 1.00 0.00 H new ATOM 80 N ARG A 5 58.969 6.783 1.355 1.00 0.00 N ATOM 81 CA ARG A 5 58.290 7.353 2.513 1.00 0.00 C ATOM 82 C ARG A 5 56.780 7.336 2.303 1.00 0.00 C ATOM 83 O ARG A 5 56.291 7.645 1.217 1.00 0.00 O ATOM 84 CB ARG A 5 58.766 8.791 2.752 1.00 0.00 C ATOM 85 CG ARG A 5 58.329 9.256 4.144 1.00 0.00 C ATOM 86 CD ARG A 5 58.719 10.724 4.338 1.00 0.00 C ATOM 87 NE ARG A 5 58.478 11.119 5.754 1.00 0.00 N ATOM 88 CZ ARG A 5 57.305 10.932 6.294 1.00 0.00 C ATOM 89 NH1 ARG A 5 57.183 10.165 7.342 1.00 0.00 N ATOM 90 NH2 ARG A 5 56.253 11.513 5.785 1.00 0.00 N ATOM 0 H ARG A 5 59.523 5.951 1.558 1.00 0.00 H new ATOM 0 HA ARG A 5 58.532 6.749 3.388 1.00 0.00 H new ATOM 0 HB2 ARG A 5 59.851 8.844 2.665 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.352 9.452 1.991 1.00 0.00 H new ATOM 0 HG2 ARG A 5 57.251 9.137 4.257 1.00 0.00 H new ATOM 0 HG3 ARG A 5 58.800 8.639 4.910 1.00 0.00 H new ATOM 0 HD2 ARG A 5 59.769 10.869 4.082 1.00 0.00 H new ATOM 0 HD3 ARG A 5 58.137 11.357 3.668 1.00 0.00 H new ATOM 0 HE ARG A 5 59.231 11.536 6.302 1.00 0.00 H new ATOM 0 HH11 ARG A 5 58.005 9.711 7.740 1.00 0.00 H new ATOM 0 HH12 ARG A 5 56.266 10.019 7.763 1.00 0.00 H new ATOM 0 HH21 ARG A 5 56.348 12.113 4.966 1.00 0.00 H new ATOM 0 HH22 ARG A 5 55.336 11.367 6.207 1.00 0.00 H new ATOM 104 N LYS A 6 56.047 6.970 3.350 1.00 0.00 N ATOM 105 CA LYS A 6 54.590 6.912 3.274 1.00 0.00 C ATOM 106 C LYS A 6 54.032 8.195 2.665 1.00 0.00 C ATOM 107 O LYS A 6 53.718 9.147 3.379 1.00 0.00 O ATOM 108 CB LYS A 6 54.010 6.711 4.675 1.00 0.00 C ATOM 109 CG LYS A 6 54.571 5.418 5.274 1.00 0.00 C ATOM 110 CD LYS A 6 53.903 5.134 6.627 1.00 0.00 C ATOM 111 CE LYS A 6 54.323 6.182 7.671 1.00 0.00 C ATOM 112 NZ LYS A 6 54.089 5.636 9.037 1.00 0.00 N ATOM 0 H LYS A 6 56.435 6.710 4.257 1.00 0.00 H new ATOM 0 HA LYS A 6 54.307 6.074 2.637 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.263 7.560 5.311 1.00 0.00 H new ATOM 0 HB3 LYS A 6 52.922 6.661 4.627 1.00 0.00 H new ATOM 0 HG2 LYS A 6 54.398 4.586 4.592 1.00 0.00 H new ATOM 0 HG3 LYS A 6 55.650 5.505 5.403 1.00 0.00 H new ATOM 0 HD2 LYS A 6 52.819 5.142 6.512 1.00 0.00 H new ATOM 0 HD3 LYS A 6 54.179 4.138 6.973 1.00 0.00 H new ATOM 0 HE2 LYS A 6 55.375 6.437 7.544 1.00 0.00 H new ATOM 0 HE3 LYS A 6 53.753 7.100 7.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 54.372 6.342 9.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 53.080 5.413 9.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 54.652 4.771 9.166 1.00 0.00 H new ATOM 126 N TRP A 7 53.917 8.214 1.340 1.00 0.00 N ATOM 127 CA TRP A 7 53.401 9.390 0.649 1.00 0.00 C ATOM 128 C TRP A 7 53.070 9.064 -0.805 1.00 0.00 C ATOM 129 O TRP A 7 52.469 9.877 -1.508 1.00 0.00 O ATOM 130 CB TRP A 7 54.435 10.517 0.698 1.00 0.00 C ATOM 131 CG TRP A 7 53.870 11.743 0.056 1.00 0.00 C ATOM 132 CD1 TRP A 7 52.877 12.504 0.574 1.00 0.00 C ATOM 133 CD2 TRP A 7 54.248 12.363 -1.206 1.00 0.00 C ATOM 134 NE1 TRP A 7 52.617 13.554 -0.290 1.00 0.00 N ATOM 135 CE2 TRP A 7 53.433 13.516 -1.403 1.00 0.00 C ATOM 136 CE3 TRP A 7 55.211 12.045 -2.198 1.00 0.00 C ATOM 137 CZ2 TRP A 7 53.569 14.326 -2.544 1.00 0.00 C ATOM 138 CZ3 TRP A 7 55.350 12.857 -3.349 1.00 0.00 C ATOM 139 CH2 TRP A 7 54.530 13.996 -3.520 1.00 0.00 C ATOM 0 H TRP A 7 54.171 7.437 0.730 1.00 0.00 H new ATOM 0 HA TRP A 7 52.488 9.709 1.151 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.709 10.729 1.732 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.346 10.211 0.183 1.00 0.00 H new ATOM 0 HD1 TRP A 7 52.370 12.321 1.510 1.00 0.00 H new ATOM 0 HE1 TRP A 7 51.909 14.269 -0.124 1.00 0.00 H new ATOM 0 HE3 TRP A 7 55.842 11.178 -2.074 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 52.941 15.195 -2.672 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 56.085 12.606 -4.099 1.00 0.00 H new ATOM 0 HH2 TRP A 7 54.640 14.613 -4.399 1.00 0.00 H new ATOM 150 N LEU A 8 53.466 7.874 -1.257 1.00 0.00 N ATOM 151 CA LEU A 8 53.202 7.465 -2.638 1.00 0.00 C ATOM 152 C LEU A 8 51.744 7.760 -3.015 1.00 0.00 C ATOM 153 O LEU A 8 51.471 8.705 -3.753 1.00 0.00 O ATOM 154 CB LEU A 8 53.524 5.953 -2.851 1.00 0.00 C ATOM 155 CG LEU A 8 54.496 5.435 -1.761 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.711 5.025 -0.501 1.00 0.00 C ATOM 157 CD2 LEU A 8 55.266 4.212 -2.289 1.00 0.00 C ATOM 0 H LEU A 8 53.965 7.183 -0.696 1.00 0.00 H new ATOM 0 HA LEU A 8 53.857 8.043 -3.290 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.601 5.374 -2.826 1.00 0.00 H new ATOM 0 HB3 LEU A 8 53.965 5.807 -3.837 1.00 0.00 H new ATOM 0 HG LEU A 8 55.195 6.233 -1.510 1.00 0.00 H new ATOM 0 HD11 LEU A 8 54.404 4.663 0.258 1.00 0.00 H new ATOM 0 HD12 LEU A 8 53.168 5.887 -0.114 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.004 4.235 -0.754 1.00 0.00 H new ATOM 0 HD21 LEU A 8 55.948 3.851 -1.519 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.561 3.422 -2.548 1.00 0.00 H new ATOM 0 HD23 LEU A 8 55.835 4.495 -3.174 1.00 0.00 H new ATOM 169 N ARG A 9 50.822 6.944 -2.505 1.00 0.00 N ATOM 170 CA ARG A 9 49.395 7.117 -2.791 1.00 0.00 C ATOM 171 C ARG A 9 48.600 5.975 -2.148 1.00 0.00 C ATOM 172 O ARG A 9 47.468 5.697 -2.546 1.00 0.00 O ATOM 173 CB ARG A 9 49.160 7.153 -4.336 1.00 0.00 C ATOM 174 CG ARG A 9 48.707 8.556 -4.809 1.00 0.00 C ATOM 175 CD ARG A 9 47.206 8.743 -4.549 1.00 0.00 C ATOM 176 NE ARG A 9 46.431 8.031 -5.605 1.00 0.00 N ATOM 177 CZ ARG A 9 46.386 8.513 -6.817 1.00 0.00 C ATOM 178 NH1 ARG A 9 46.935 7.855 -7.801 1.00 0.00 N ATOM 179 NH2 ARG A 9 45.790 9.652 -7.045 1.00 0.00 N ATOM 0 H ARG A 9 51.036 6.157 -1.892 1.00 0.00 H new ATOM 0 HA ARG A 9 49.052 8.062 -2.370 1.00 0.00 H new ATOM 0 HB2 ARG A 9 50.079 6.873 -4.851 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.405 6.415 -4.607 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.273 9.325 -4.284 1.00 0.00 H new ATOM 0 HG3 ARG A 9 48.917 8.675 -5.872 1.00 0.00 H new ATOM 0 HD2 ARG A 9 46.944 8.354 -3.565 1.00 0.00 H new ATOM 0 HD3 ARG A 9 46.954 9.804 -4.550 1.00 0.00 H new ATOM 0 HE ARG A 9 45.936 7.168 -5.380 1.00 0.00 H new ATOM 0 HH11 ARG A 9 47.399 6.964 -7.623 1.00 0.00 H new ATOM 0 HH12 ARG A 9 46.900 8.231 -8.748 1.00 0.00 H new ATOM 0 HH21 ARG A 9 45.359 10.165 -6.276 1.00 0.00 H new ATOM 0 HH22 ARG A 9 45.755 10.029 -7.992 1.00 0.00 H new ATOM 193 N ARG A 10 49.194 5.325 -1.150 1.00 0.00 N ATOM 194 CA ARG A 10 48.518 4.223 -0.466 1.00 0.00 C ATOM 195 C ARG A 10 47.090 4.635 -0.083 1.00 0.00 C ATOM 196 O ARG A 10 46.147 4.420 -0.845 1.00 0.00 O ATOM 197 CB ARG A 10 49.316 3.804 0.792 1.00 0.00 C ATOM 198 CG ARG A 10 50.057 5.018 1.375 1.00 0.00 C ATOM 199 CD ARG A 10 50.509 4.713 2.806 1.00 0.00 C ATOM 200 NE ARG A 10 51.139 3.364 2.848 1.00 0.00 N ATOM 201 CZ ARG A 10 51.754 2.965 3.928 1.00 0.00 C ATOM 202 NH1 ARG A 10 52.623 1.993 3.862 1.00 0.00 N ATOM 203 NH2 ARG A 10 51.501 3.537 5.073 1.00 0.00 N ATOM 0 H ARG A 10 50.128 5.537 -0.800 1.00 0.00 H new ATOM 0 HA ARG A 10 48.464 3.370 -1.142 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.640 3.387 1.539 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.030 3.021 0.536 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.920 5.260 0.755 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.405 5.891 1.368 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.218 5.469 3.144 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.657 4.750 3.484 1.00 0.00 H new ATOM 0 HE ARG A 10 51.090 2.752 2.033 1.00 0.00 H new ATOM 0 HH11 ARG A 10 52.821 1.546 2.967 1.00 0.00 H new ATOM 0 HH12 ARG A 10 53.104 1.681 4.706 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.822 4.297 5.125 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.982 3.225 5.916 1.00 0.00 H new ATOM 217 N ILE A 11 46.943 5.228 1.100 1.00 0.00 N ATOM 218 CA ILE A 11 45.633 5.670 1.580 1.00 0.00 C ATOM 219 C ILE A 11 45.310 7.048 1.016 1.00 0.00 C ATOM 220 O ILE A 11 44.154 7.469 1.001 1.00 0.00 O ATOM 221 CB ILE A 11 45.608 5.727 3.128 1.00 0.00 C ATOM 222 CG1 ILE A 11 44.254 6.257 3.643 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.719 6.657 3.620 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.088 5.432 3.070 1.00 0.00 C ATOM 0 H ILE A 11 47.712 5.414 1.743 1.00 0.00 H new ATOM 0 HA ILE A 11 44.885 4.953 1.242 1.00 0.00 H new ATOM 0 HB ILE A 11 45.758 4.716 3.508 1.00 0.00 H new ATOM 0 HG12 ILE A 11 44.233 6.216 4.732 1.00 0.00 H new ATOM 0 HG13 ILE A 11 44.137 7.303 3.361 1.00 0.00 H new ATOM 0 HG21 ILE A 11 46.703 6.698 4.709 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.685 6.279 3.285 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.562 7.657 3.216 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.144 5.825 3.448 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.098 5.495 1.982 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.195 4.391 3.374 1.00 0.00 H new ATOM 236 N GLY A 12 46.338 7.744 0.540 1.00 0.00 N ATOM 237 CA GLY A 12 46.143 9.061 -0.032 1.00 0.00 C ATOM 238 C GLY A 12 45.086 9.033 -1.113 1.00 0.00 C ATOM 239 O GLY A 12 44.220 9.902 -1.176 1.00 0.00 O ATOM 0 H GLY A 12 47.304 7.417 0.541 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.849 9.761 0.750 1.00 0.00 H new ATOM 0 HA3 GLY A 12 47.083 9.423 -0.447 1.00 0.00 H new ATOM 243 N LYS A 13 45.142 8.016 -1.963 1.00 0.00 N ATOM 244 CA LYS A 13 44.163 7.876 -3.037 1.00 0.00 C ATOM 245 C LYS A 13 42.751 8.111 -2.504 1.00 0.00 C ATOM 246 O LYS A 13 41.823 8.381 -3.265 1.00 0.00 O ATOM 247 CB LYS A 13 44.248 6.474 -3.639 1.00 0.00 C ATOM 248 CG LYS A 13 43.275 6.365 -4.814 1.00 0.00 C ATOM 249 CD LYS A 13 43.548 5.075 -5.594 1.00 0.00 C ATOM 250 CE LYS A 13 43.452 3.860 -4.661 1.00 0.00 C ATOM 251 NZ LYS A 13 43.233 2.631 -5.473 1.00 0.00 N ATOM 0 H LYS A 13 45.848 7.281 -1.932 1.00 0.00 H new ATOM 0 HA LYS A 13 44.383 8.618 -3.804 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.265 6.272 -3.975 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.007 5.727 -2.883 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.248 6.370 -4.449 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.385 7.228 -5.470 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.830 4.975 -6.408 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.539 5.118 -6.046 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.366 3.764 -4.075 1.00 0.00 H new ATOM 0 HE3 LYS A 13 42.633 3.994 -3.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 43.168 1.806 -4.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.350 2.725 -6.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 44.029 2.503 -6.130 1.00 0.00 H new ATOM 265 N GLY A 14 42.606 8.003 -1.184 1.00 0.00 N ATOM 266 CA GLY A 14 41.322 8.200 -0.526 1.00 0.00 C ATOM 267 C GLY A 14 41.163 9.613 0.002 1.00 0.00 C ATOM 268 O GLY A 14 40.094 10.212 -0.127 1.00 0.00 O ATOM 0 H GLY A 14 43.371 7.778 -0.548 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.518 7.983 -1.229 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.225 7.493 0.297 1.00 0.00 H new ATOM 272 N VAL A 15 42.231 10.153 0.606 1.00 0.00 N ATOM 273 CA VAL A 15 42.195 11.517 1.164 1.00 0.00 C ATOM 274 C VAL A 15 43.021 12.478 0.307 1.00 0.00 C ATOM 275 O VAL A 15 42.583 13.591 0.015 1.00 0.00 O ATOM 276 CB VAL A 15 42.737 11.544 2.613 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.741 10.846 3.541 1.00 0.00 C ATOM 278 CG2 VAL A 15 44.084 10.820 2.689 1.00 0.00 C ATOM 0 H VAL A 15 43.124 9.673 0.721 1.00 0.00 H new ATOM 0 HA VAL A 15 41.153 11.836 1.167 1.00 0.00 H new ATOM 0 HB VAL A 15 42.870 12.581 2.920 1.00 0.00 H new ATOM 0 HG11 VAL A 15 42.121 10.864 4.562 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.783 11.364 3.501 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.609 9.812 3.221 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.454 10.846 3.714 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.958 9.784 2.375 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.800 11.314 2.032 1.00 0.00 H new ATOM 288 N LYS A 16 44.210 12.045 -0.093 1.00 0.00 N ATOM 289 CA LYS A 16 45.078 12.880 -0.916 1.00 0.00 C ATOM 290 C LYS A 16 44.383 13.260 -2.221 1.00 0.00 C ATOM 291 O LYS A 16 44.681 14.299 -2.810 1.00 0.00 O ATOM 292 CB LYS A 16 46.383 12.144 -1.225 1.00 0.00 C ATOM 293 CG LYS A 16 47.367 13.112 -1.888 1.00 0.00 C ATOM 294 CD LYS A 16 48.706 12.408 -2.114 1.00 0.00 C ATOM 295 CE LYS A 16 49.678 13.372 -2.796 1.00 0.00 C ATOM 296 NZ LYS A 16 49.081 13.861 -4.071 1.00 0.00 N ATOM 0 H LYS A 16 44.594 11.128 0.136 1.00 0.00 H new ATOM 0 HA LYS A 16 45.301 13.790 -0.359 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.813 11.742 -0.308 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.189 11.297 -1.883 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.964 13.462 -2.838 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.508 13.991 -1.259 1.00 0.00 H new ATOM 0 HD2 LYS A 16 49.118 12.072 -1.162 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.563 11.521 -2.731 1.00 0.00 H new ATOM 0 HE2 LYS A 16 49.895 14.213 -2.137 1.00 0.00 H new ATOM 0 HE3 LYS A 16 50.625 12.870 -2.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 49.833 14.227 -4.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 48.592 13.077 -4.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 48.401 14.621 -3.867 1.00 0.00 H new ATOM 310 N ILE A 17 43.455 12.416 -2.670 1.00 0.00 N ATOM 311 CA ILE A 17 42.727 12.685 -3.910 1.00 0.00 C ATOM 312 C ILE A 17 41.753 13.864 -3.727 1.00 0.00 C ATOM 313 O ILE A 17 40.751 13.972 -4.432 1.00 0.00 O ATOM 314 CB ILE A 17 41.955 11.411 -4.371 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.612 11.500 -5.884 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.661 11.235 -3.542 1.00 0.00 C ATOM 317 CD1 ILE A 17 42.781 10.976 -6.734 1.00 0.00 C ATOM 0 H ILE A 17 43.191 11.550 -2.200 1.00 0.00 H new ATOM 0 HA ILE A 17 43.450 12.955 -4.680 1.00 0.00 H new ATOM 0 HB ILE A 17 42.596 10.544 -4.209 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.714 10.920 -6.094 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.394 12.533 -6.153 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.134 10.341 -3.876 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.916 11.133 -2.487 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.020 12.106 -3.678 1.00 0.00 H new ATOM 0 HD11 ILE A 17 42.523 11.046 -7.791 1.00 0.00 H new ATOM 0 HD12 ILE A 17 43.671 11.574 -6.538 1.00 0.00 H new ATOM 0 HD13 ILE A 17 42.980 9.935 -6.477 1.00 0.00 H new ATOM 329 N ILE A 18 42.060 14.751 -2.780 1.00 0.00 N ATOM 330 CA ILE A 18 41.210 15.910 -2.519 1.00 0.00 C ATOM 331 C ILE A 18 39.822 15.460 -2.070 1.00 0.00 C ATOM 332 O ILE A 18 38.948 15.191 -2.894 1.00 0.00 O ATOM 333 CB ILE A 18 41.069 16.801 -3.774 1.00 0.00 C ATOM 334 CG1 ILE A 18 42.455 17.013 -4.401 1.00 0.00 C ATOM 335 CG2 ILE A 18 40.469 18.158 -3.381 1.00 0.00 C ATOM 336 CD1 ILE A 18 42.338 17.899 -5.648 1.00 0.00 C ATOM 0 H ILE A 18 42.886 14.689 -2.185 1.00 0.00 H new ATOM 0 HA ILE A 18 41.685 16.491 -1.728 1.00 0.00 H new ATOM 0 HB ILE A 18 40.411 16.315 -4.494 1.00 0.00 H new ATOM 0 HG12 ILE A 18 43.124 17.478 -3.676 1.00 0.00 H new ATOM 0 HG13 ILE A 18 42.893 16.051 -4.668 1.00 0.00 H new ATOM 0 HG21 ILE A 18 40.371 18.783 -4.268 1.00 0.00 H new ATOM 0 HG22 ILE A 18 39.486 18.006 -2.934 1.00 0.00 H new ATOM 0 HG23 ILE A 18 41.123 18.650 -2.661 1.00 0.00 H new ATOM 0 HD11 ILE A 18 43.326 18.044 -6.086 1.00 0.00 H new ATOM 0 HD12 ILE A 18 41.685 17.418 -6.376 1.00 0.00 H new ATOM 0 HD13 ILE A 18 41.920 18.866 -5.369 1.00 0.00 H new ATOM 348 N GLY A 19 39.632 15.382 -0.758 1.00 0.00 N ATOM 349 CA GLY A 19 38.356 14.967 -0.205 1.00 0.00 C ATOM 350 C GLY A 19 38.442 14.731 1.291 1.00 0.00 C ATOM 351 O GLY A 19 37.462 14.342 1.925 1.00 0.00 O ATOM 0 H GLY A 19 40.345 15.601 -0.062 1.00 0.00 H new ATOM 0 HA2 GLY A 19 37.605 15.730 -0.410 1.00 0.00 H new ATOM 0 HA3 GLY A 19 38.025 14.053 -0.699 1.00 0.00 H new ATOM 355 N GLY A 20 39.622 14.968 1.854 1.00 0.00 N ATOM 356 CA GLY A 20 39.827 14.779 3.278 1.00 0.00 C ATOM 357 C GLY A 20 41.149 15.360 3.743 1.00 0.00 C ATOM 358 O GLY A 20 41.265 15.842 4.869 1.00 0.00 O ATOM 0 H GLY A 20 40.445 15.290 1.345 1.00 0.00 H new ATOM 0 HA2 GLY A 20 39.011 15.249 3.827 1.00 0.00 H new ATOM 0 HA3 GLY A 20 39.797 13.715 3.511 1.00 0.00 H new ATOM 362 N ALA A 21 42.150 15.315 2.868 1.00 0.00 N ATOM 363 CA ALA A 21 43.467 15.845 3.201 1.00 0.00 C ATOM 364 C ALA A 21 43.443 17.369 3.206 1.00 0.00 C ATOM 365 O ALA A 21 44.017 18.007 4.089 1.00 0.00 O ATOM 366 CB ALA A 21 44.493 15.347 2.194 1.00 0.00 C ATOM 0 H ALA A 21 42.075 14.920 1.931 1.00 0.00 H new ATOM 0 HA ALA A 21 43.742 15.498 4.197 1.00 0.00 H new ATOM 0 HB1 ALA A 21 45.475 15.746 2.448 1.00 0.00 H new ATOM 0 HB2 ALA A 21 44.527 14.258 2.217 1.00 0.00 H new ATOM 0 HB3 ALA A 21 44.213 15.680 1.195 1.00 0.00 H new ATOM 372 N ALA A 22 42.772 17.949 2.214 1.00 0.00 N ATOM 373 CA ALA A 22 42.675 19.401 2.112 1.00 0.00 C ATOM 374 C ALA A 22 41.684 19.944 3.138 1.00 0.00 C ATOM 375 O ALA A 22 41.679 21.137 3.439 1.00 0.00 O ATOM 376 CB ALA A 22 42.232 19.789 0.710 1.00 0.00 C ATOM 0 H ALA A 22 42.290 17.439 1.474 1.00 0.00 H new ATOM 0 HA ALA A 22 43.656 19.832 2.314 1.00 0.00 H new ATOM 0 HB1 ALA A 22 42.161 20.874 0.638 1.00 0.00 H new ATOM 0 HB2 ALA A 22 42.959 19.424 -0.015 1.00 0.00 H new ATOM 0 HB3 ALA A 22 41.258 19.347 0.501 1.00 0.00 H new ATOM 382 N LEU A 23 40.846 19.059 3.669 1.00 0.00 N ATOM 383 CA LEU A 23 39.853 19.461 4.660 1.00 0.00 C ATOM 384 C LEU A 23 40.544 19.864 5.963 1.00 0.00 C ATOM 385 O LEU A 23 39.886 20.207 6.944 1.00 0.00 O ATOM 386 CB LEU A 23 38.874 18.301 4.925 1.00 0.00 C ATOM 387 CG LEU A 23 37.856 18.142 3.770 1.00 0.00 C ATOM 388 CD1 LEU A 23 36.777 19.243 3.826 1.00 0.00 C ATOM 389 CD2 LEU A 23 38.576 18.185 2.413 1.00 0.00 C ATOM 0 H LEU A 23 40.834 18.067 3.432 1.00 0.00 H new ATOM 0 HA LEU A 23 39.297 20.316 4.274 1.00 0.00 H new ATOM 0 HB2 LEU A 23 39.433 17.373 5.049 1.00 0.00 H new ATOM 0 HB3 LEU A 23 38.341 18.480 5.859 1.00 0.00 H new ATOM 0 HG LEU A 23 37.367 17.175 3.885 1.00 0.00 H new ATOM 0 HD11 LEU A 23 36.075 19.107 3.003 1.00 0.00 H new ATOM 0 HD12 LEU A 23 36.242 19.180 4.773 1.00 0.00 H new ATOM 0 HD13 LEU A 23 37.250 20.221 3.741 1.00 0.00 H new ATOM 0 HD21 LEU A 23 37.847 18.072 1.611 1.00 0.00 H new ATOM 0 HD22 LEU A 23 39.090 19.140 2.304 1.00 0.00 H new ATOM 0 HD23 LEU A 23 39.302 17.374 2.361 1.00 0.00 H new ATOM 401 N ASP A 24 41.872 19.814 5.964 1.00 0.00 N ATOM 402 CA ASP A 24 42.640 20.174 7.153 1.00 0.00 C ATOM 403 C ASP A 24 44.107 20.396 6.800 1.00 0.00 C ATOM 404 O ASP A 24 44.665 21.460 7.070 1.00 0.00 O ATOM 405 CB ASP A 24 42.528 19.065 8.201 1.00 0.00 C ATOM 406 CG ASP A 24 43.313 19.465 9.452 1.00 0.00 C ATOM 407 OD1 ASP A 24 42.973 20.477 10.042 1.00 0.00 O ATOM 408 OD2 ASP A 24 44.239 18.752 9.799 1.00 0.00 O ATOM 0 H ASP A 24 42.436 19.530 5.163 1.00 0.00 H new ATOM 0 HA ASP A 24 42.233 21.101 7.558 1.00 0.00 H new ATOM 0 HB2 ASP A 24 41.482 18.894 8.454 1.00 0.00 H new ATOM 0 HB3 ASP A 24 42.916 18.129 7.799 1.00 0.00 H new ATOM 413 N HIS A 25 44.726 19.384 6.197 1.00 0.00 N ATOM 414 CA HIS A 25 46.130 19.476 5.811 1.00 0.00 C ATOM 415 C HIS A 25 47.002 19.772 7.029 1.00 0.00 C ATOM 416 O HIS A 25 46.526 20.303 8.032 1.00 0.00 O ATOM 417 CB HIS A 25 46.317 20.576 4.762 1.00 0.00 C ATOM 418 CG HIS A 25 47.711 20.506 4.199 1.00 0.00 C ATOM 419 ND1 HIS A 25 48.812 20.990 4.888 1.00 0.00 N ATOM 420 CD2 HIS A 25 48.196 20.013 3.013 1.00 0.00 C ATOM 421 CE1 HIS A 25 49.896 20.779 4.119 1.00 0.00 C ATOM 422 NE2 HIS A 25 49.577 20.186 2.965 1.00 0.00 N ATOM 0 H HIS A 25 44.280 18.496 5.967 1.00 0.00 H new ATOM 0 HA HIS A 25 46.433 18.519 5.386 1.00 0.00 H new ATOM 0 HB2 HIS A 25 45.585 20.458 3.963 1.00 0.00 H new ATOM 0 HB3 HIS A 25 46.144 21.554 5.211 1.00 0.00 H new ATOM 0 HD2 HIS A 25 47.598 19.560 2.236 1.00 0.00 H new ATOM 0 HE1 HIS A 25 50.901 21.055 4.400 1.00 0.00 H new ATOM 0 HE2 HIS A 25 50.209 19.918 2.211 1.00 0.00 H new ATOM 430 N LEU A 26 48.282 19.424 6.932 1.00 0.00 N ATOM 431 CA LEU A 26 49.213 19.657 8.032 1.00 0.00 C ATOM 432 C LEU A 26 49.575 21.139 8.121 1.00 0.00 C ATOM 433 O LEU A 26 48.815 21.942 8.663 1.00 0.00 O ATOM 434 CB LEU A 26 50.484 18.823 7.829 1.00 0.00 C ATOM 435 CG LEU A 26 50.114 17.409 7.368 1.00 0.00 C ATOM 436 CD1 LEU A 26 51.390 16.571 7.244 1.00 0.00 C ATOM 437 CD2 LEU A 26 49.168 16.756 8.387 1.00 0.00 C ATOM 0 H LEU A 26 48.696 18.983 6.110 1.00 0.00 H new ATOM 0 HA LEU A 26 48.732 19.357 8.963 1.00 0.00 H new ATOM 0 HB2 LEU A 26 51.127 19.299 7.089 1.00 0.00 H new ATOM 0 HB3 LEU A 26 51.050 18.775 8.759 1.00 0.00 H new ATOM 0 HG LEU A 26 49.612 17.463 6.402 1.00 0.00 H new ATOM 0 HD11 LEU A 26 51.133 15.564 6.916 1.00 0.00 H new ATOM 0 HD12 LEU A 26 52.058 17.031 6.515 1.00 0.00 H new ATOM 0 HD13 LEU A 26 51.888 16.522 8.212 1.00 0.00 H new ATOM 0 HD21 LEU A 26 48.910 15.751 8.052 1.00 0.00 H new ATOM 0 HD22 LEU A 26 49.661 16.699 9.357 1.00 0.00 H new ATOM 0 HD23 LEU A 26 48.261 17.353 8.476 1.00 0.00 H new TER 449 LEU A 26