USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 225 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 ARG N :NH3+ -172:sc= 0 (180deg=-0.0442) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.863 K(o=-0.86,f=-3.7!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -120:sc= -2.59! (180deg=-7.54!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -140:sc= -4.88! USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.395 -6.355 7.668 1.00 0.00 N ATOM 2 CA ARG A 1 -7.292 -6.878 6.316 1.00 0.00 C ATOM 3 C ARG A 1 -7.683 -5.802 5.300 1.00 0.00 C ATOM 4 O ARG A 1 -6.856 -5.372 4.497 1.00 0.00 O ATOM 5 CB ARG A 1 -8.192 -8.101 6.126 1.00 0.00 C ATOM 6 CG ARG A 1 -7.598 -9.330 6.817 1.00 0.00 C ATOM 7 CD ARG A 1 -8.525 -10.539 6.674 1.00 0.00 C ATOM 8 NE ARG A 1 -8.205 -11.548 7.709 1.00 0.00 N ATOM 9 CZ ARG A 1 -8.613 -12.823 7.667 1.00 0.00 C ATOM 10 NH1 ARG A 1 -9.361 -13.254 6.641 1.00 0.00 N ATOM 11 NH2 ARG A 1 -8.274 -13.667 8.650 1.00 0.00 N ATOM 0 H1 ARG A 1 -7.000 -7.045 8.338 1.00 0.00 H new ATOM 0 H2 ARG A 1 -6.865 -5.463 7.737 1.00 0.00 H new ATOM 0 H3 ARG A 1 -8.394 -6.182 7.898 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.256 -7.177 6.155 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -9.183 -7.895 6.531 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -8.318 -8.303 5.062 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -6.624 -9.560 6.384 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -7.435 -9.115 7.873 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -9.564 -10.224 6.770 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -8.415 -10.976 5.682 1.00 0.00 H new ATOM 0 HE ARG A 1 -7.638 -11.254 8.504 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -9.619 -12.611 5.893 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -9.672 -14.225 6.609 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -7.705 -13.339 9.430 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -8.585 -14.638 8.618 1.00 0.00 H new ATOM 22 N GLY A 2 -8.943 -5.401 5.367 1.00 0.00 N ATOM 23 CA GLY A 2 -9.455 -4.385 4.463 1.00 0.00 C ATOM 24 C GLY A 2 -9.310 -4.824 3.005 1.00 0.00 C ATOM 25 O GLY A 2 -9.064 -5.997 2.729 1.00 0.00 O ATOM 0 H GLY A 2 -9.626 -5.761 6.034 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -10.504 -4.191 4.685 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -8.918 -3.450 4.620 1.00 0.00 H new ATOM 29 N LEU A 3 -9.468 -3.860 2.111 1.00 0.00 N ATOM 30 CA LEU A 3 -9.358 -4.133 0.688 1.00 0.00 C ATOM 31 C LEU A 3 -8.329 -3.185 0.068 1.00 0.00 C ATOM 32 O LEU A 3 -7.460 -3.615 -0.688 1.00 0.00 O ATOM 33 CB LEU A 3 -10.735 -4.067 0.022 1.00 0.00 C ATOM 34 CG LEU A 3 -11.366 -2.678 -0.075 1.00 0.00 C ATOM 35 CD1 LEU A 3 -12.584 -2.691 -1.001 1.00 0.00 C ATOM 36 CD2 LEU A 3 -11.708 -2.132 1.312 1.00 0.00 C ATOM 0 H LEU A 3 -9.671 -2.888 2.344 1.00 0.00 H new ATOM 0 HA LEU A 3 -8.997 -5.148 0.522 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -10.650 -4.477 -0.984 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.415 -4.716 0.574 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.633 -2.002 -0.516 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -13.013 -1.690 -1.052 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.279 -3.006 -1.999 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.329 -3.386 -0.613 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.155 -1.143 1.214 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.414 -2.802 1.803 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -10.799 -2.061 1.909 1.00 0.00 H new ATOM 47 N ARG A 4 -8.462 -1.913 0.413 1.00 0.00 N ATOM 48 CA ARG A 4 -7.555 -0.899 -0.100 1.00 0.00 C ATOM 49 C ARG A 4 -7.875 0.463 0.519 1.00 0.00 C ATOM 50 O ARG A 4 -7.772 1.491 -0.148 1.00 0.00 O ATOM 51 CB ARG A 4 -7.650 -0.794 -1.623 1.00 0.00 C ATOM 52 CG ARG A 4 -6.567 -1.639 -2.299 1.00 0.00 C ATOM 53 CD ARG A 4 -7.182 -2.617 -3.304 1.00 0.00 C ATOM 54 NE ARG A 4 -6.526 -2.469 -4.622 1.00 0.00 N ATOM 55 CZ ARG A 4 -6.611 -1.369 -5.382 1.00 0.00 C ATOM 56 NH1 ARG A 4 -7.322 -0.315 -4.960 1.00 0.00 N ATOM 57 NH2 ARG A 4 -5.984 -1.323 -6.565 1.00 0.00 N ATOM 0 H ARG A 4 -9.184 -1.561 1.042 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.541 -1.195 0.170 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.634 -1.126 -1.953 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.546 0.248 -1.927 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.857 -0.987 -2.808 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.008 -2.192 -1.544 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.068 -3.640 -2.945 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.252 -2.430 -3.398 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.975 -3.252 -4.973 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.799 -0.349 -4.059 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.386 0.522 -5.539 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.442 -2.125 -6.887 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.048 -0.486 -7.144 1.00 0.00 H new ATOM 68 N ARG A 5 -8.258 0.425 1.787 1.00 0.00 N ATOM 69 CA ARG A 5 -8.593 1.644 2.503 1.00 0.00 C ATOM 70 C ARG A 5 -8.919 1.329 3.964 1.00 0.00 C ATOM 71 O ARG A 5 -8.596 2.109 4.859 1.00 0.00 O ATOM 72 CB ARG A 5 -9.791 2.348 1.862 1.00 0.00 C ATOM 73 CG ARG A 5 -9.335 3.525 0.995 1.00 0.00 C ATOM 74 CD ARG A 5 -10.228 4.747 1.217 1.00 0.00 C ATOM 75 NE ARG A 5 -11.009 5.031 -0.009 1.00 0.00 N ATOM 76 CZ ARG A 5 -11.906 6.022 -0.115 1.00 0.00 C ATOM 77 NH1 ARG A 5 -12.139 6.828 0.930 1.00 0.00 N ATOM 78 NH2 ARG A 5 -12.568 6.206 -1.265 1.00 0.00 N ATOM 0 H ARG A 5 -8.344 -0.430 2.336 1.00 0.00 H new ATOM 0 HA ARG A 5 -7.728 2.305 2.454 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -10.351 1.639 1.253 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -10.467 2.704 2.639 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.302 3.777 1.232 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -9.360 3.238 -0.056 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -10.902 4.568 2.055 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.618 5.612 1.478 1.00 0.00 H new ATOM 0 HE ARG A 5 -10.855 4.436 -0.823 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -11.634 6.687 1.805 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.821 7.582 0.850 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -12.390 5.592 -2.060 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -13.250 6.960 -1.346 1.00 0.00 H new ATOM 89 N LEU A 6 -9.555 0.183 4.161 1.00 0.00 N ATOM 90 CA LEU A 6 -9.929 -0.246 5.498 1.00 0.00 C ATOM 91 C LEU A 6 -8.665 -0.538 6.306 1.00 0.00 C ATOM 92 O LEU A 6 -8.641 -0.346 7.522 1.00 0.00 O ATOM 93 CB LEU A 6 -10.902 -1.424 5.430 1.00 0.00 C ATOM 94 CG LEU A 6 -12.303 -1.106 4.900 1.00 0.00 C ATOM 95 CD1 LEU A 6 -12.967 -2.358 4.324 1.00 0.00 C ATOM 96 CD2 LEU A 6 -13.163 -0.447 5.980 1.00 0.00 C ATOM 0 H LEU A 6 -9.821 -0.462 3.417 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.464 0.549 6.018 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.463 -2.197 4.799 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -11.000 -1.847 6.430 1.00 0.00 H new ATOM 0 HG LEU A 6 -12.205 -0.388 4.086 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -13.961 -2.105 3.954 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -12.363 -2.746 3.504 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -13.051 -3.116 5.103 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -14.152 -0.232 5.576 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -13.257 -1.121 6.832 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -12.693 0.482 6.303 1.00 0.00 H new ATOM 107 N GLY A 7 -7.642 -1.001 5.600 1.00 0.00 N ATOM 108 CA GLY A 7 -6.377 -1.322 6.238 1.00 0.00 C ATOM 109 C GLY A 7 -5.367 -1.852 5.216 1.00 0.00 C ATOM 110 O GLY A 7 -4.583 -2.750 5.519 1.00 0.00 O ATOM 0 H GLY A 7 -7.665 -1.161 4.593 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.975 -0.433 6.725 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.537 -2.067 7.017 1.00 0.00 H new ATOM 114 N ARG A 8 -5.421 -1.272 4.025 1.00 0.00 N ATOM 115 CA ARG A 8 -4.520 -1.674 2.958 1.00 0.00 C ATOM 116 C ARG A 8 -4.184 -0.474 2.069 1.00 0.00 C ATOM 117 O ARG A 8 -3.846 -0.640 0.897 1.00 0.00 O ATOM 118 CB ARG A 8 -5.141 -2.775 2.099 1.00 0.00 C ATOM 119 CG ARG A 8 -4.957 -4.149 2.750 1.00 0.00 C ATOM 120 CD ARG A 8 -5.869 -5.191 2.102 1.00 0.00 C ATOM 121 NE ARG A 8 -5.545 -6.539 2.620 1.00 0.00 N ATOM 122 CZ ARG A 8 -6.045 -7.676 2.116 1.00 0.00 C ATOM 123 NH1 ARG A 8 -6.893 -7.635 1.081 1.00 0.00 N ATOM 124 NH2 ARG A 8 -5.693 -8.855 2.649 1.00 0.00 N ATOM 0 H ARG A 8 -6.073 -0.528 3.776 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.610 -2.058 3.419 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.203 -2.575 1.957 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.682 -2.773 1.111 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.917 -4.463 2.657 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.176 -4.082 3.816 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.912 -4.953 2.310 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.747 -5.170 1.019 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.902 -6.607 3.409 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.159 -6.738 0.675 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.273 -8.501 0.698 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.046 -8.886 3.437 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.073 -9.721 2.267 1.00 0.00 H new ATOM 135 N LYS A 9 -4.285 0.708 2.661 1.00 0.00 N ATOM 136 CA LYS A 9 -3.996 1.935 1.938 1.00 0.00 C ATOM 137 C LYS A 9 -3.092 2.823 2.792 1.00 0.00 C ATOM 138 O LYS A 9 -2.075 3.324 2.313 1.00 0.00 O ATOM 139 CB LYS A 9 -5.293 2.617 1.498 1.00 0.00 C ATOM 140 CG LYS A 9 -5.006 3.790 0.558 1.00 0.00 C ATOM 141 CD LYS A 9 -5.388 3.443 -0.882 1.00 0.00 C ATOM 142 CE LYS A 9 -4.570 4.268 -1.878 1.00 0.00 C ATOM 143 NZ LYS A 9 -5.125 4.128 -3.243 1.00 0.00 N ATOM 0 H LYS A 9 -4.563 0.841 3.633 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.452 1.717 1.019 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.936 1.894 0.996 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.836 2.973 2.374 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.564 4.668 0.885 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.948 4.049 0.605 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.222 2.381 -1.061 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.451 3.630 -1.036 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.576 5.317 -1.582 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.531 3.939 -1.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.559 4.694 -3.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.097 3.128 -3.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.109 4.464 -3.254 1.00 0.00 H new ATOM 153 N ILE A 10 -3.494 2.993 4.043 1.00 0.00 N ATOM 154 CA ILE A 10 -2.732 3.814 4.969 1.00 0.00 C ATOM 155 C ILE A 10 -1.296 3.295 5.040 1.00 0.00 C ATOM 156 O ILE A 10 -0.353 4.022 4.730 1.00 0.00 O ATOM 157 CB ILE A 10 -3.432 3.876 6.329 1.00 0.00 C ATOM 158 CG1 ILE A 10 -4.892 4.301 6.175 1.00 0.00 C ATOM 159 CG2 ILE A 10 -2.669 4.786 7.295 1.00 0.00 C ATOM 160 CD1 ILE A 10 -5.691 3.988 7.443 1.00 0.00 C ATOM 0 H ILE A 10 -4.337 2.576 4.437 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.682 4.843 4.614 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.433 2.875 6.760 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.943 5.369 5.963 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.337 3.785 5.324 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.186 4.814 8.254 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.660 4.400 7.438 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.617 5.793 6.882 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.726 4.300 7.307 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.658 2.916 7.639 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.258 4.524 8.287 1.00 0.00 H new ATOM 171 N ALA A 11 -1.170 2.042 5.448 1.00 0.00 N ATOM 172 CA ALA A 11 0.135 1.416 5.564 1.00 0.00 C ATOM 173 C ALA A 11 0.531 0.821 4.211 1.00 0.00 C ATOM 174 O ALA A 11 0.523 1.516 3.196 1.00 0.00 O ATOM 175 CB ALA A 11 0.103 0.367 6.677 1.00 0.00 C ATOM 0 H ALA A 11 -1.954 1.441 5.703 1.00 0.00 H new ATOM 0 HA ALA A 11 0.891 2.153 5.835 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.083 -0.102 6.763 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.154 0.846 7.622 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.643 -0.392 6.440 1.00 0.00 H new ATOM 181 N HIS A 12 0.870 -0.460 4.241 1.00 0.00 N ATOM 182 CA HIS A 12 1.270 -1.158 3.031 1.00 0.00 C ATOM 183 C HIS A 12 2.289 -0.313 2.265 1.00 0.00 C ATOM 184 O HIS A 12 1.955 0.752 1.748 1.00 0.00 O ATOM 185 CB HIS A 12 0.047 -1.523 2.186 1.00 0.00 C ATOM 186 CG HIS A 12 -0.334 -2.982 2.255 1.00 0.00 C ATOM 187 ND1 HIS A 12 0.356 -3.901 3.026 1.00 0.00 N ATOM 188 CD2 HIS A 12 -1.342 -3.670 1.645 1.00 0.00 C ATOM 189 CE1 HIS A 12 -0.216 -5.088 2.876 1.00 0.00 C ATOM 190 NE2 HIS A 12 -1.268 -4.941 2.019 1.00 0.00 N ATOM 0 H HIS A 12 0.876 -1.033 5.085 1.00 0.00 H new ATOM 0 HA HIS A 12 1.754 -2.099 3.292 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.801 -0.921 2.513 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.244 -1.258 1.147 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -2.076 -3.251 0.972 1.00 0.00 H new ATOM 0 HE1 HIS A 12 0.095 -6.008 3.348 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.895 -5.686 1.716 1.00 0.00 H new ATOM 197 N GLY A 13 3.510 -0.821 2.215 1.00 0.00 N ATOM 198 CA GLY A 13 4.583 -0.126 1.521 1.00 0.00 C ATOM 199 C GLY A 13 5.448 0.668 2.501 1.00 0.00 C ATOM 200 O GLY A 13 6.464 1.239 2.113 1.00 0.00 O ATOM 0 H GLY A 13 3.782 -1.706 2.643 1.00 0.00 H new ATOM 0 HA2 GLY A 13 5.202 -0.847 0.987 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.162 0.547 0.775 1.00 0.00 H new ATOM 204 N VAL A 14 5.011 0.677 3.750 1.00 0.00 N ATOM 205 CA VAL A 14 5.733 1.392 4.790 1.00 0.00 C ATOM 206 C VAL A 14 5.911 0.477 6.004 1.00 0.00 C ATOM 207 O VAL A 14 7.003 0.392 6.565 1.00 0.00 O ATOM 208 CB VAL A 14 5.009 2.696 5.127 1.00 0.00 C ATOM 209 CG1 VAL A 14 4.005 2.489 6.264 1.00 0.00 C ATOM 210 CG2 VAL A 14 6.006 3.804 5.473 1.00 0.00 C ATOM 0 H VAL A 14 4.166 0.201 4.067 1.00 0.00 H new ATOM 0 HA VAL A 14 6.728 1.668 4.442 1.00 0.00 H new ATOM 0 HB VAL A 14 4.454 3.008 4.242 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.504 3.432 6.483 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.265 1.746 5.965 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.530 2.141 7.154 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.464 4.720 5.709 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.601 3.502 6.335 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.664 3.980 4.622 1.00 0.00 H new ATOM 220 N LYS A 15 4.825 -0.187 6.370 1.00 0.00 N ATOM 221 CA LYS A 15 4.848 -1.092 7.506 1.00 0.00 C ATOM 222 C LYS A 15 5.696 -2.318 7.156 1.00 0.00 C ATOM 223 O LYS A 15 6.300 -2.930 8.036 1.00 0.00 O ATOM 224 CB LYS A 15 3.424 -1.434 7.946 1.00 0.00 C ATOM 225 CG LYS A 15 3.393 -2.753 8.725 1.00 0.00 C ATOM 226 CD LYS A 15 1.955 -3.176 9.026 1.00 0.00 C ATOM 227 CE LYS A 15 1.924 -4.474 9.835 1.00 0.00 C ATOM 228 NZ LYS A 15 1.725 -4.184 11.273 1.00 0.00 N ATOM 0 H LYS A 15 3.923 -0.116 5.900 1.00 0.00 H new ATOM 0 HA LYS A 15 5.316 -0.614 8.367 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.029 -0.631 8.568 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.777 -1.508 7.072 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.892 -3.532 8.149 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.946 -2.642 9.658 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.448 -2.386 9.580 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.409 -3.312 8.092 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.121 -5.116 9.473 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.857 -5.020 9.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.706 -5.076 11.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.505 -3.589 11.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.823 -3.683 11.405 1.00 0.00 H new ATOM 238 N LYS A 16 5.712 -2.641 5.870 1.00 0.00 N ATOM 239 CA LYS A 16 6.474 -3.783 5.396 1.00 0.00 C ATOM 240 C LYS A 16 7.651 -3.287 4.550 1.00 0.00 C ATOM 241 O LYS A 16 8.732 -3.874 4.584 1.00 0.00 O ATOM 242 CB LYS A 16 5.562 -4.767 4.661 1.00 0.00 C ATOM 243 CG LYS A 16 4.165 -4.177 4.461 1.00 0.00 C ATOM 244 CD LYS A 16 3.428 -4.049 5.797 1.00 0.00 C ATOM 245 CE LYS A 16 1.966 -4.476 5.658 1.00 0.00 C ATOM 246 NZ LYS A 16 1.532 -5.238 6.851 1.00 0.00 N ATOM 0 H LYS A 16 5.210 -2.132 5.143 1.00 0.00 H new ATOM 0 HA LYS A 16 6.893 -4.338 6.235 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.997 -5.017 3.693 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.491 -5.695 5.228 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.244 -3.197 3.990 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.592 -4.811 3.784 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.921 -4.665 6.549 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.478 -3.018 6.147 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.335 -3.596 5.532 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.843 -5.088 4.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.230 -6.191 6.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.323 -5.313 7.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.737 -4.746 7.307 1.00 0.00 H new ATOM 256 N TYR A 17 7.401 -2.214 3.816 1.00 0.00 N ATOM 257 CA TYR A 17 8.428 -1.635 2.965 1.00 0.00 C ATOM 258 C TYR A 17 9.290 -0.641 3.746 1.00 0.00 C ATOM 259 O TYR A 17 10.425 -0.948 4.109 1.00 0.00 O ATOM 260 CB TYR A 17 7.683 -0.887 1.858 1.00 0.00 C ATOM 261 CG TYR A 17 7.364 -1.746 0.633 1.00 0.00 C ATOM 262 CD1 TYR A 17 6.959 -3.055 0.795 1.00 0.00 C ATOM 263 CD2 TYR A 17 7.482 -1.212 -0.634 1.00 0.00 C ATOM 264 CE1 TYR A 17 6.658 -3.863 -0.359 1.00 0.00 C ATOM 265 CE2 TYR A 17 7.181 -2.021 -1.787 1.00 0.00 C ATOM 266 CZ TYR A 17 6.784 -3.307 -1.593 1.00 0.00 C ATOM 267 OH TYR A 17 6.501 -4.069 -2.681 1.00 0.00 O ATOM 0 H TYR A 17 6.504 -1.730 3.792 1.00 0.00 H new ATOM 0 HA TYR A 17 9.088 -2.410 2.575 1.00 0.00 H new ATOM 0 HB2 TYR A 17 6.752 -0.491 2.264 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.282 -0.033 1.544 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.868 -3.474 1.786 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.800 -0.188 -0.761 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.339 -4.889 -0.246 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.269 -1.615 -2.784 1.00 0.00 H new ATOM 0 HH TYR A 17 6.634 -3.539 -3.495 1.00 0.00 H new ATOM 276 N GLY A 18 8.718 0.531 3.982 1.00 0.00 N ATOM 277 CA GLY A 18 9.419 1.572 4.713 1.00 0.00 C ATOM 278 C GLY A 18 9.648 2.802 3.831 1.00 0.00 C ATOM 279 O GLY A 18 9.631 3.931 4.319 1.00 0.00 O ATOM 0 H GLY A 18 7.777 0.782 3.680 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.842 1.854 5.594 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.377 1.191 5.067 1.00 0.00 H new ATOM 283 N PRO A 19 9.861 2.535 2.515 1.00 0.00 N ATOM 284 CA PRO A 19 10.093 3.606 1.561 1.00 0.00 C ATOM 285 C PRO A 19 8.791 4.340 1.237 1.00 0.00 C ATOM 286 O PRO A 19 8.815 5.498 0.820 1.00 0.00 O ATOM 287 CB PRO A 19 10.710 2.928 0.349 1.00 0.00 C ATOM 288 CG PRO A 19 10.375 1.451 0.484 1.00 0.00 C ATOM 289 CD PRO A 19 9.889 1.209 1.902 1.00 0.00 C ATOM 0 HA PRO A 19 10.757 4.378 1.948 1.00 0.00 H new ATOM 0 HB2 PRO A 19 10.305 3.338 -0.576 1.00 0.00 H new ATOM 0 HB3 PRO A 19 11.789 3.083 0.321 1.00 0.00 H new ATOM 0 HG2 PRO A 19 9.607 1.167 -0.236 1.00 0.00 H new ATOM 0 HG3 PRO A 19 11.253 0.840 0.272 1.00 0.00 H new ATOM 0 HD2 PRO A 19 8.901 0.748 1.909 1.00 0.00 H new ATOM 0 HD3 PRO A 19 10.558 0.538 2.441 1.00 0.00 H new ATOM 294 N THR A 20 7.685 3.639 1.439 1.00 0.00 N ATOM 295 CA THR A 20 6.377 4.211 1.172 1.00 0.00 C ATOM 296 C THR A 20 6.403 5.725 1.382 1.00 0.00 C ATOM 297 O THR A 20 5.971 6.483 0.516 1.00 0.00 O ATOM 298 CB THR A 20 5.358 3.491 2.059 1.00 0.00 C ATOM 299 OG1 THR A 20 4.674 2.617 1.164 1.00 0.00 O ATOM 300 CG2 THR A 20 4.264 4.429 2.572 1.00 0.00 C ATOM 0 H THR A 20 7.668 2.680 1.785 1.00 0.00 H new ATOM 0 HA THR A 20 6.086 4.065 0.132 1.00 0.00 H new ATOM 0 HB THR A 20 5.872 3.034 2.905 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.719 2.607 1.383 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.567 3.869 3.196 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.716 5.228 3.160 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.728 4.860 1.726 1.00 0.00 H new ATOM 308 N VAL A 21 6.914 6.122 2.538 1.00 0.00 N ATOM 309 CA VAL A 21 7.003 7.532 2.874 1.00 0.00 C ATOM 310 C VAL A 21 7.687 8.281 1.730 1.00 0.00 C ATOM 311 O VAL A 21 7.940 7.708 0.670 1.00 0.00 O ATOM 312 CB VAL A 21 7.718 7.708 4.216 1.00 0.00 C ATOM 313 CG1 VAL A 21 7.441 6.522 5.144 1.00 0.00 C ATOM 314 CG2 VAL A 21 9.221 7.907 4.014 1.00 0.00 C ATOM 0 H VAL A 21 7.271 5.490 3.255 1.00 0.00 H new ATOM 0 HA VAL A 21 6.007 7.959 2.994 1.00 0.00 H new ATOM 0 HB VAL A 21 7.323 8.605 4.692 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.960 6.672 6.091 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.369 6.445 5.326 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.796 5.604 4.677 1.00 0.00 H new ATOM 0 HG21 VAL A 21 9.705 8.030 4.983 1.00 0.00 H new ATOM 0 HG22 VAL A 21 9.638 7.037 3.507 1.00 0.00 H new ATOM 0 HG23 VAL A 21 9.392 8.797 3.408 1.00 0.00 H new ATOM 324 N LEU A 22 7.968 9.552 1.980 1.00 0.00 N ATOM 325 CA LEU A 22 8.618 10.386 0.985 1.00 0.00 C ATOM 326 C LEU A 22 7.561 11.213 0.250 1.00 0.00 C ATOM 327 O LEU A 22 7.411 12.406 0.507 1.00 0.00 O ATOM 328 CB LEU A 22 9.487 9.535 0.058 1.00 0.00 C ATOM 329 CG LEU A 22 10.657 10.256 -0.614 1.00 0.00 C ATOM 330 CD1 LEU A 22 10.165 11.439 -1.450 1.00 0.00 C ATOM 331 CD2 LEU A 22 11.706 10.679 0.416 1.00 0.00 C ATOM 0 H LEU A 22 7.757 10.024 2.859 1.00 0.00 H new ATOM 0 HA LEU A 22 9.298 11.090 1.464 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.884 8.698 0.632 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.850 9.115 -0.720 1.00 0.00 H new ATOM 0 HG LEU A 22 11.141 9.558 -1.297 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.017 11.934 -1.917 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.485 11.081 -2.223 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.642 12.147 -0.807 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.526 11.189 -0.089 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.252 11.353 1.142 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.088 9.797 0.929 1.00 0.00 H new ATOM 342 N ARG A 23 6.856 10.545 -0.653 1.00 0.00 N ATOM 343 CA ARG A 23 5.818 11.203 -1.428 1.00 0.00 C ATOM 344 C ARG A 23 4.535 11.322 -0.603 1.00 0.00 C ATOM 345 O ARG A 23 3.491 11.712 -1.124 1.00 0.00 O ATOM 346 CB ARG A 23 5.521 10.434 -2.715 1.00 0.00 C ATOM 347 CG ARG A 23 4.702 9.174 -2.424 1.00 0.00 C ATOM 348 CD ARG A 23 4.730 8.213 -3.614 1.00 0.00 C ATOM 349 NE ARG A 23 3.523 8.407 -4.449 1.00 0.00 N ATOM 350 CZ ARG A 23 3.420 9.326 -5.418 1.00 0.00 C ATOM 351 NH1 ARG A 23 4.451 10.141 -5.682 1.00 0.00 N ATOM 352 NH2 ARG A 23 2.286 9.432 -6.125 1.00 0.00 N ATOM 0 H ARG A 23 6.984 9.555 -0.865 1.00 0.00 H new ATOM 0 HA ARG A 23 6.179 12.198 -1.689 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.976 11.075 -3.408 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.456 10.160 -3.203 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.098 8.675 -1.540 1.00 0.00 H new ATOM 0 HG3 ARG A 23 3.672 9.450 -2.199 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.626 8.385 -4.210 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.776 7.183 -3.260 1.00 0.00 H new ATOM 0 HE ARG A 23 2.720 7.803 -4.276 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.314 10.061 -5.145 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.372 10.841 -6.420 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.501 8.813 -5.925 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.208 10.132 -6.863 1.00 0.00 H new ATOM 363 N ILE A 24 4.654 10.976 0.670 1.00 0.00 N ATOM 364 CA ILE A 24 3.516 11.038 1.572 1.00 0.00 C ATOM 365 C ILE A 24 3.933 11.744 2.863 1.00 0.00 C ATOM 366 O ILE A 24 3.199 12.588 3.379 1.00 0.00 O ATOM 367 CB ILE A 24 2.933 9.642 1.796 1.00 0.00 C ATOM 368 CG1 ILE A 24 4.044 8.610 2.001 1.00 0.00 C ATOM 369 CG2 ILE A 24 1.992 9.251 0.655 1.00 0.00 C ATOM 370 CD1 ILE A 24 3.587 7.487 2.933 1.00 0.00 C ATOM 0 H ILE A 24 5.521 10.652 1.099 1.00 0.00 H new ATOM 0 HA ILE A 24 2.712 11.627 1.131 1.00 0.00 H new ATOM 0 HB ILE A 24 2.340 9.663 2.710 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.338 8.191 1.038 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.925 9.098 2.419 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.591 8.254 0.839 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.172 9.967 0.598 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.541 9.253 -0.286 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.396 6.768 3.061 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.317 7.906 3.903 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.721 6.985 2.501 1.00 0.00 H new ATOM 381 N ILE A 25 5.109 11.376 3.349 1.00 0.00 N ATOM 382 CA ILE A 25 5.631 11.964 4.571 1.00 0.00 C ATOM 383 C ILE A 25 6.812 12.875 4.229 1.00 0.00 C ATOM 384 O ILE A 25 7.127 13.799 4.978 1.00 0.00 O ATOM 385 CB ILE A 25 5.971 10.874 5.589 1.00 0.00 C ATOM 386 CG1 ILE A 25 5.282 9.555 5.230 1.00 0.00 C ATOM 387 CG2 ILE A 25 5.636 11.327 7.011 1.00 0.00 C ATOM 388 CD1 ILE A 25 5.546 8.493 6.297 1.00 0.00 C ATOM 0 H ILE A 25 5.715 10.678 2.919 1.00 0.00 H new ATOM 0 HA ILE A 25 4.874 12.587 5.047 1.00 0.00 H new ATOM 0 HB ILE A 25 7.046 10.697 5.553 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.209 9.716 5.130 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.643 9.203 4.264 1.00 0.00 H new ATOM 0 HG21 ILE A 25 5.888 10.533 7.714 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.210 12.221 7.253 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.571 11.550 7.081 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.046 7.565 6.019 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.619 8.317 6.377 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.162 8.838 7.257 1.00 0.00 H new ATOM 399 N ARG A 26 7.435 12.584 3.096 1.00 0.00 N ATOM 400 CA ARG A 26 8.573 13.365 2.644 1.00 0.00 C ATOM 401 C ARG A 26 9.533 13.624 3.808 1.00 0.00 C ATOM 402 O ARG A 26 10.379 14.514 3.733 1.00 0.00 O ATOM 403 CB ARG A 26 8.125 14.703 2.055 1.00 0.00 C ATOM 404 CG ARG A 26 6.655 14.651 1.631 1.00 0.00 C ATOM 405 CD ARG A 26 6.504 14.951 0.138 1.00 0.00 C ATOM 406 NE ARG A 26 6.003 16.331 -0.051 1.00 0.00 N ATOM 407 CZ ARG A 26 4.719 16.689 0.086 1.00 0.00 C ATOM 408 NH1 ARG A 26 3.798 15.772 0.413 1.00 0.00 N ATOM 409 NH2 ARG A 26 4.355 17.965 -0.107 1.00 0.00 N ATOM 0 H ARG A 26 7.172 11.817 2.477 1.00 0.00 H new ATOM 0 HA ARG A 26 9.081 12.792 1.868 1.00 0.00 H new ATOM 0 HB2 ARG A 26 8.267 15.494 2.791 1.00 0.00 H new ATOM 0 HB3 ARG A 26 8.747 14.952 1.195 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.244 13.666 1.851 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.080 15.373 2.211 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.464 14.831 -0.365 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.815 14.239 -0.317 1.00 0.00 H new ATOM 0 HE ARG A 26 6.677 17.054 -0.301 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.074 14.801 0.558 1.00 0.00 H new ATOM 0 HH12 ARG A 26 2.821 16.045 0.517 1.00 0.00 H new ATOM 0 HH21 ARG A 26 5.055 18.663 -0.358 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.378 18.238 -0.003 1.00 0.00 H new ATOM 420 N ILE A 27 9.369 12.832 4.857 1.00 0.00 N ATOM 421 CA ILE A 27 10.210 12.965 6.035 1.00 0.00 C ATOM 422 C ILE A 27 10.965 11.655 6.267 1.00 0.00 C ATOM 423 O ILE A 27 12.186 11.657 6.416 1.00 0.00 O ATOM 424 CB ILE A 27 9.379 13.418 7.238 1.00 0.00 C ATOM 425 CG1 ILE A 27 8.598 14.693 6.916 1.00 0.00 C ATOM 426 CG2 ILE A 27 10.258 13.581 8.479 1.00 0.00 C ATOM 427 CD1 ILE A 27 7.112 14.521 7.245 1.00 0.00 C ATOM 0 H ILE A 27 8.666 12.095 4.916 1.00 0.00 H new ATOM 0 HA ILE A 27 10.959 13.742 5.883 1.00 0.00 H new ATOM 0 HB ILE A 27 8.647 12.641 7.461 1.00 0.00 H new ATOM 0 HG12 ILE A 27 9.006 15.528 7.485 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.715 14.939 5.861 1.00 0.00 H new ATOM 0 HG21 ILE A 27 9.644 13.903 9.320 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.730 12.628 8.718 1.00 0.00 H new ATOM 0 HG23 ILE A 27 11.028 14.328 8.284 1.00 0.00 H new ATOM 0 HD11 ILE A 27 6.578 15.441 7.007 1.00 0.00 H new ATOM 0 HD12 ILE A 27 6.702 13.701 6.656 1.00 0.00 H new ATOM 0 HD13 ILE A 27 6.998 14.299 8.306 1.00 0.00 H new ATOM 438 N ALA A 28 10.210 10.568 6.289 1.00 0.00 N ATOM 439 CA ALA A 28 10.792 9.254 6.500 1.00 0.00 C ATOM 440 C ALA A 28 11.410 9.194 7.897 1.00 0.00 C ATOM 441 O ALA A 28 12.444 8.556 8.097 1.00 0.00 O ATOM 442 CB ALA A 28 11.814 8.966 5.398 1.00 0.00 C ATOM 0 H ALA A 28 9.198 10.570 6.164 1.00 0.00 H new ATOM 0 HA ALA A 28 10.026 8.481 6.445 1.00 0.00 H new ATOM 0 HB1 ALA A 28 12.251 7.980 5.556 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.319 8.992 4.427 1.00 0.00 H new ATOM 0 HB3 ALA A 28 12.601 9.720 5.425 1.00 0.00 H new ATOM 448 N GLY A 29 10.752 9.868 8.829 1.00 0.00 N ATOM 449 CA GLY A 29 11.225 9.899 10.204 1.00 0.00 C ATOM 450 C GLY A 29 11.799 8.542 10.617 1.00 0.00 C ATOM 451 O GLY A 29 11.459 8.017 11.676 1.00 0.00 O ATOM 0 H GLY A 29 9.896 10.396 8.660 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.989 10.669 10.312 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.404 10.168 10.869 1.00 0.00 H new TER 455 GLY A 29