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 Set 1.1: A 12 HIS : no HD1:sc= -1.24 K(o=-1.2,f=-2.5!) USER MOD Set 1.2: A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ARG N :NH3+ -114:sc= 0.115 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 155:sc= 0.672 (180deg=0.232) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.868 -0.495 -4.267 1.00 0.00 N ATOM 2 CA ARG A 1 -1.858 0.430 -3.743 1.00 0.00 C ATOM 3 C ARG A 1 -3.231 -0.244 -3.675 1.00 0.00 C ATOM 4 O ARG A 1 -3.417 -1.334 -4.214 1.00 0.00 O ATOM 5 CB ARG A 1 -1.956 1.685 -4.613 1.00 0.00 C ATOM 6 CG ARG A 1 -1.014 2.779 -4.106 1.00 0.00 C ATOM 7 CD ARG A 1 -0.868 3.899 -5.137 1.00 0.00 C ATOM 8 NE ARG A 1 -1.317 5.184 -4.556 1.00 0.00 N ATOM 9 CZ ARG A 1 -1.084 6.381 -5.112 1.00 0.00 C ATOM 10 NH1 ARG A 1 -0.406 6.465 -6.263 1.00 0.00 N ATOM 11 NH2 ARG A 1 -1.530 7.495 -4.514 1.00 0.00 N ATOM 0 H1 ARG A 1 -0.172 -0.715 -3.526 1.00 0.00 H new ATOM 0 H2 ARG A 1 -1.338 -1.371 -4.571 1.00 0.00 H new ATOM 0 H3 ARG A 1 -0.384 -0.062 -5.079 1.00 0.00 H new ATOM 0 HA ARG A 1 -1.542 0.721 -2.741 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -1.708 1.437 -5.645 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -2.982 2.054 -4.611 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -1.397 3.188 -3.171 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -0.036 2.350 -3.889 1.00 0.00 H new ATOM 0 HD2 ARG A 1 0.171 3.978 -5.455 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -1.457 3.666 -6.025 1.00 0.00 H new ATOM 0 HE ARG A 1 -1.836 5.157 -3.678 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -0.066 5.618 -6.718 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -0.229 7.376 -6.685 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -2.046 7.431 -3.637 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -1.353 8.406 -4.936 1.00 0.00 H new ATOM 22 N GLY A 2 -4.155 0.432 -3.010 1.00 0.00 N ATOM 23 CA GLY A 2 -5.504 -0.087 -2.867 1.00 0.00 C ATOM 24 C GLY A 2 -6.508 1.046 -2.650 1.00 0.00 C ATOM 25 O GLY A 2 -6.267 2.180 -3.060 1.00 0.00 O ATOM 0 H GLY A 2 -3.996 1.335 -2.564 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -5.776 -0.653 -3.758 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -5.544 -0.779 -2.026 1.00 0.00 H new ATOM 29 N LEU A 3 -7.612 0.702 -2.004 1.00 0.00 N ATOM 30 CA LEU A 3 -8.653 1.676 -1.727 1.00 0.00 C ATOM 31 C LEU A 3 -8.550 2.126 -0.268 1.00 0.00 C ATOM 32 O LEU A 3 -7.917 1.459 0.548 1.00 0.00 O ATOM 33 CB LEU A 3 -10.026 1.114 -2.101 1.00 0.00 C ATOM 34 CG LEU A 3 -10.767 1.844 -3.223 1.00 0.00 C ATOM 35 CD1 LEU A 3 -10.254 1.407 -4.596 1.00 0.00 C ATOM 36 CD2 LEU A 3 -12.281 1.661 -3.090 1.00 0.00 C ATOM 0 H LEU A 3 -7.808 -0.239 -1.664 1.00 0.00 H new ATOM 0 HA LEU A 3 -8.518 2.563 -2.345 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -9.902 0.071 -2.393 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -10.655 1.124 -1.211 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.562 2.911 -3.129 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -10.798 1.942 -5.375 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -9.191 1.633 -4.676 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.407 0.335 -4.717 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.784 2.190 -3.900 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.525 0.600 -3.143 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.613 2.063 -2.133 1.00 0.00 H new ATOM 47 N ARG A 4 -9.183 3.256 0.015 1.00 0.00 N ATOM 48 CA ARG A 4 -9.170 3.804 1.361 1.00 0.00 C ATOM 49 C ARG A 4 -10.343 3.246 2.172 1.00 0.00 C ATOM 50 O ARG A 4 -11.345 3.932 2.369 1.00 0.00 O ATOM 51 CB ARG A 4 -9.255 5.330 1.336 1.00 0.00 C ATOM 52 CG ARG A 4 -10.384 5.801 0.416 1.00 0.00 C ATOM 53 CD ARG A 4 -10.859 7.204 0.805 1.00 0.00 C ATOM 54 NE ARG A 4 -10.309 8.202 -0.137 1.00 0.00 N ATOM 55 CZ ARG A 4 -10.879 8.530 -1.306 1.00 0.00 C ATOM 56 NH1 ARG A 4 -12.021 7.938 -1.681 1.00 0.00 N ATOM 57 NH2 ARG A 4 -10.308 9.447 -2.096 1.00 0.00 N ATOM 0 H ARG A 4 -9.708 3.806 -0.665 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.229 3.513 1.829 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.423 5.705 2.346 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.306 5.745 0.996 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.038 5.804 -0.618 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -11.219 5.102 0.471 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.948 7.244 0.795 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.540 7.436 1.821 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.440 8.671 0.119 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -12.455 7.239 -1.078 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.456 8.186 -2.570 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.439 9.897 -1.809 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.742 9.696 -2.985 1.00 0.00 H new ATOM 68 N ARG A 5 -10.179 2.010 2.618 1.00 0.00 N ATOM 69 CA ARG A 5 -11.210 1.355 3.403 1.00 0.00 C ATOM 70 C ARG A 5 -10.867 -0.123 3.603 1.00 0.00 C ATOM 71 O ARG A 5 -11.256 -0.726 4.602 1.00 0.00 O ATOM 72 CB ARG A 5 -12.574 1.467 2.721 1.00 0.00 C ATOM 73 CG ARG A 5 -13.399 2.605 3.328 1.00 0.00 C ATOM 74 CD ARG A 5 -14.088 3.427 2.236 1.00 0.00 C ATOM 75 NE ARG A 5 -13.911 4.872 2.500 1.00 0.00 N ATOM 76 CZ ARG A 5 -14.492 5.525 3.515 1.00 0.00 C ATOM 77 NH1 ARG A 5 -15.290 4.867 4.366 1.00 0.00 N ATOM 78 NH2 ARG A 5 -14.274 6.838 3.678 1.00 0.00 N ATOM 0 H ARG A 5 -9.347 1.445 2.450 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.258 1.854 4.371 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -12.438 1.641 1.654 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.115 0.526 2.824 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -14.147 2.195 4.006 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -12.752 3.251 3.921 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -13.671 3.174 1.261 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.150 3.183 2.202 1.00 0.00 H new ATOM 0 HE ARG A 5 -13.310 5.404 1.870 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -15.455 3.868 4.241 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -15.732 5.365 5.139 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -13.666 7.338 3.029 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -14.716 7.336 4.451 1.00 0.00 H new ATOM 89 N LEU A 6 -10.145 -0.666 2.634 1.00 0.00 N ATOM 90 CA LEU A 6 -9.745 -2.061 2.688 1.00 0.00 C ATOM 91 C LEU A 6 -8.731 -2.253 3.819 1.00 0.00 C ATOM 92 O LEU A 6 -8.366 -3.381 4.144 1.00 0.00 O ATOM 93 CB LEU A 6 -9.238 -2.529 1.322 1.00 0.00 C ATOM 94 CG LEU A 6 -10.289 -2.625 0.214 1.00 0.00 C ATOM 95 CD1 LEU A 6 -9.641 -2.507 -1.167 1.00 0.00 C ATOM 96 CD2 LEU A 6 -11.114 -3.906 0.353 1.00 0.00 C ATOM 0 H LEU A 6 -9.826 -0.164 1.806 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.603 -2.693 2.916 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.454 -1.846 0.994 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.777 -3.509 1.444 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.976 -1.786 0.319 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.409 -2.578 -1.937 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.133 -1.546 -1.250 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.918 -3.312 -1.300 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -11.854 -3.951 -0.446 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -10.455 -4.772 0.287 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -11.621 -3.909 1.318 1.00 0.00 H new ATOM 107 N GLY A 7 -8.307 -1.133 4.387 1.00 0.00 N ATOM 108 CA GLY A 7 -7.344 -1.164 5.474 1.00 0.00 C ATOM 109 C GLY A 7 -5.939 -1.471 4.952 1.00 0.00 C ATOM 110 O GLY A 7 -5.048 -1.815 5.727 1.00 0.00 O ATOM 0 H GLY A 7 -8.613 -0.199 4.115 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.342 -0.204 5.991 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.638 -1.919 6.204 1.00 0.00 H new ATOM 114 N ARG A 8 -5.785 -1.336 3.644 1.00 0.00 N ATOM 115 CA ARG A 8 -4.505 -1.596 3.010 1.00 0.00 C ATOM 116 C ARG A 8 -4.104 -0.418 2.118 1.00 0.00 C ATOM 117 O ARG A 8 -3.699 -0.611 0.973 1.00 0.00 O ATOM 118 CB ARG A 8 -4.555 -2.871 2.168 1.00 0.00 C ATOM 119 CG ARG A 8 -4.128 -4.089 2.988 1.00 0.00 C ATOM 120 CD ARG A 8 -5.289 -4.613 3.835 1.00 0.00 C ATOM 121 NE ARG A 8 -4.788 -5.571 4.845 1.00 0.00 N ATOM 122 CZ ARG A 8 -4.040 -5.224 5.902 1.00 0.00 C ATOM 123 NH1 ARG A 8 -3.703 -3.942 6.094 1.00 0.00 N ATOM 124 NH2 ARG A 8 -3.629 -6.162 6.767 1.00 0.00 N ATOM 0 H ARG A 8 -6.527 -1.049 3.005 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.765 -1.726 3.800 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.566 -3.020 1.788 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.902 -2.765 1.302 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.776 -4.876 2.321 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.293 -3.822 3.635 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.793 -3.782 4.329 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.026 -5.099 3.195 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.026 -6.556 4.730 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.016 -3.228 5.436 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.134 -3.679 6.899 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.885 -7.138 6.620 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.060 -5.899 7.572 1.00 0.00 H new ATOM 135 N LYS A 9 -4.235 0.777 2.678 1.00 0.00 N ATOM 136 CA LYS A 9 -3.893 1.986 1.947 1.00 0.00 C ATOM 137 C LYS A 9 -2.995 2.867 2.818 1.00 0.00 C ATOM 138 O LYS A 9 -1.977 3.373 2.353 1.00 0.00 O ATOM 139 CB LYS A 9 -5.158 2.690 1.457 1.00 0.00 C ATOM 140 CG LYS A 9 -4.810 3.937 0.637 1.00 0.00 C ATOM 141 CD LYS A 9 -4.666 3.592 -0.847 1.00 0.00 C ATOM 142 CE LYS A 9 -4.458 4.854 -1.686 1.00 0.00 C ATOM 143 NZ LYS A 9 -4.480 4.529 -3.128 1.00 0.00 N ATOM 0 H LYS A 9 -4.573 0.933 3.628 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.325 1.742 1.050 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.748 2.004 0.849 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.775 2.972 2.310 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.587 4.690 0.766 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.881 4.372 1.005 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.823 2.915 -0.986 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.557 3.066 -1.190 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.238 5.581 -1.459 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.506 5.317 -1.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.761 5.371 -3.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.533 4.223 -3.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.162 3.763 -3.301 1.00 0.00 H new ATOM 153 N ILE A 10 -3.407 3.021 4.069 1.00 0.00 N ATOM 154 CA ILE A 10 -2.654 3.832 5.009 1.00 0.00 C ATOM 155 C ILE A 10 -1.213 3.322 5.076 1.00 0.00 C ATOM 156 O ILE A 10 -0.274 4.060 4.783 1.00 0.00 O ATOM 157 CB ILE A 10 -3.357 3.869 6.368 1.00 0.00 C ATOM 158 CG1 ILE A 10 -4.821 4.290 6.217 1.00 0.00 C ATOM 159 CG2 ILE A 10 -2.601 4.764 7.353 1.00 0.00 C ATOM 160 CD1 ILE A 10 -5.621 3.947 7.474 1.00 0.00 C ATOM 0 H ILE A 10 -4.252 2.598 4.452 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.611 4.867 4.670 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.353 2.861 6.782 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.877 5.362 6.027 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.260 3.789 5.354 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.122 4.773 8.310 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.591 4.379 7.493 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.551 5.779 6.958 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.658 4.256 7.341 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.583 2.872 7.648 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.194 4.468 8.331 1.00 0.00 H new ATOM 171 N ALA A 11 -1.083 2.062 5.466 1.00 0.00 N ATOM 172 CA ALA A 11 0.227 1.443 5.574 1.00 0.00 C ATOM 173 C ALA A 11 0.629 0.863 4.215 1.00 0.00 C ATOM 174 O ALA A 11 0.632 1.572 3.210 1.00 0.00 O ATOM 175 CB ALA A 11 0.202 0.383 6.677 1.00 0.00 C ATOM 0 H ALA A 11 -1.864 1.453 5.711 1.00 0.00 H new ATOM 0 HA ALA A 11 0.978 2.183 5.850 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.185 -0.081 6.758 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.057 0.852 7.626 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.540 -0.378 6.434 1.00 0.00 H new ATOM 181 N HIS A 12 0.955 -0.420 4.231 1.00 0.00 N ATOM 182 CA HIS A 12 1.357 -1.104 3.012 1.00 0.00 C ATOM 183 C HIS A 12 2.381 -0.254 2.261 1.00 0.00 C ATOM 184 O HIS A 12 2.053 0.816 1.750 1.00 0.00 O ATOM 185 CB HIS A 12 0.137 -1.453 2.159 1.00 0.00 C ATOM 186 CG HIS A 12 -0.252 -2.912 2.209 1.00 0.00 C ATOM 187 ND1 HIS A 12 0.426 -3.842 2.977 1.00 0.00 N ATOM 188 CD2 HIS A 12 -1.255 -3.590 1.582 1.00 0.00 C ATOM 189 CE1 HIS A 12 -0.150 -5.024 2.810 1.00 0.00 C ATOM 190 NE2 HIS A 12 -1.192 -4.865 1.945 1.00 0.00 N ATOM 0 H HIS A 12 0.949 -1.005 5.067 1.00 0.00 H new ATOM 0 HA HIS A 12 1.836 -2.050 3.262 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.709 -0.851 2.490 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.339 -1.177 1.124 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.979 -3.162 0.904 1.00 0.00 H new ATOM 0 HE1 HIS A 12 0.153 -5.950 3.277 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.820 -5.604 1.629 1.00 0.00 H new ATOM 197 N GLY A 13 3.605 -0.762 2.217 1.00 0.00 N ATOM 198 CA GLY A 13 4.682 -0.061 1.536 1.00 0.00 C ATOM 199 C GLY A 13 5.542 0.722 2.530 1.00 0.00 C ATOM 200 O GLY A 13 6.549 1.318 2.150 1.00 0.00 O ATOM 0 H GLY A 13 3.875 -1.650 2.641 1.00 0.00 H new ATOM 0 HA2 GLY A 13 5.303 -0.777 0.997 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.265 0.621 0.795 1.00 0.00 H new ATOM 204 N VAL A 14 5.115 0.693 3.783 1.00 0.00 N ATOM 205 CA VAL A 14 5.833 1.392 4.836 1.00 0.00 C ATOM 206 C VAL A 14 5.991 0.466 6.043 1.00 0.00 C ATOM 207 O VAL A 14 7.075 0.367 6.616 1.00 0.00 O ATOM 208 CB VAL A 14 5.119 2.701 5.175 1.00 0.00 C ATOM 209 CG1 VAL A 14 3.980 2.461 6.168 1.00 0.00 C ATOM 210 CG2 VAL A 14 6.105 3.740 5.715 1.00 0.00 C ATOM 0 H VAL A 14 4.280 0.196 4.094 1.00 0.00 H new ATOM 0 HA VAL A 14 6.835 1.661 4.501 1.00 0.00 H new ATOM 0 HB VAL A 14 4.687 3.095 4.255 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.488 3.407 6.393 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.257 1.771 5.733 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.382 2.034 7.087 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.571 4.661 5.948 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.579 3.357 6.619 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.868 3.943 4.963 1.00 0.00 H new ATOM 220 N LYS A 15 4.895 -0.190 6.394 1.00 0.00 N ATOM 221 CA LYS A 15 4.897 -1.105 7.521 1.00 0.00 C ATOM 222 C LYS A 15 5.713 -2.349 7.162 1.00 0.00 C ATOM 223 O LYS A 15 6.303 -2.982 8.035 1.00 0.00 O ATOM 224 CB LYS A 15 3.467 -1.415 7.965 1.00 0.00 C ATOM 225 CG LYS A 15 3.081 -0.588 9.193 1.00 0.00 C ATOM 226 CD LYS A 15 3.106 0.909 8.876 1.00 0.00 C ATOM 227 CE LYS A 15 2.244 1.694 9.864 1.00 0.00 C ATOM 228 NZ LYS A 15 2.763 3.070 10.028 1.00 0.00 N ATOM 0 H LYS A 15 3.998 -0.105 5.916 1.00 0.00 H new ATOM 0 HA LYS A 15 5.380 -0.644 8.383 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.776 -1.205 7.149 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.376 -2.477 8.194 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.085 -0.875 9.531 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.769 -0.802 10.011 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.132 1.275 8.913 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.745 1.075 7.861 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.214 1.728 9.509 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.233 1.186 10.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.165 3.588 10.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.738 3.033 10.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.751 3.557 9.109 1.00 0.00 H new ATOM 238 N LYS A 16 5.721 -2.660 5.874 1.00 0.00 N ATOM 239 CA LYS A 16 6.454 -3.815 5.388 1.00 0.00 C ATOM 240 C LYS A 16 7.640 -3.344 4.543 1.00 0.00 C ATOM 241 O LYS A 16 8.708 -3.953 4.572 1.00 0.00 O ATOM 242 CB LYS A 16 5.517 -4.776 4.652 1.00 0.00 C ATOM 243 CG LYS A 16 4.148 -4.131 4.418 1.00 0.00 C ATOM 244 CD LYS A 16 3.418 -3.900 5.741 1.00 0.00 C ATOM 245 CE LYS A 16 2.128 -4.720 5.807 1.00 0.00 C ATOM 246 NZ LYS A 16 1.010 -3.889 6.308 1.00 0.00 N ATOM 0 H LYS A 16 5.231 -2.131 5.152 1.00 0.00 H new ATOM 0 HA LYS A 16 6.863 -4.384 6.223 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.958 -5.060 3.696 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.398 -5.691 5.233 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.274 -3.182 3.897 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.546 -4.771 3.773 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.069 -4.172 6.572 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.186 -2.841 5.852 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.886 -5.108 4.818 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.270 -5.581 6.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.142 -4.461 6.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.237 -3.540 7.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.864 -3.082 5.669 1.00 0.00 H new ATOM 256 N TYR A 17 7.410 -2.266 3.810 1.00 0.00 N ATOM 257 CA TYR A 17 8.445 -1.705 2.959 1.00 0.00 C ATOM 258 C TYR A 17 9.337 -0.740 3.741 1.00 0.00 C ATOM 259 O TYR A 17 10.479 -1.067 4.063 1.00 0.00 O ATOM 260 CB TYR A 17 7.714 -0.928 1.862 1.00 0.00 C ATOM 261 CG TYR A 17 7.356 -1.770 0.635 1.00 0.00 C ATOM 262 CD1 TYR A 17 6.718 -2.983 0.794 1.00 0.00 C ATOM 263 CD2 TYR A 17 7.671 -1.316 -0.628 1.00 0.00 C ATOM 264 CE1 TYR A 17 6.380 -3.776 -0.360 1.00 0.00 C ATOM 265 CE2 TYR A 17 7.335 -2.108 -1.784 1.00 0.00 C ATOM 266 CZ TYR A 17 6.706 -3.300 -1.593 1.00 0.00 C ATOM 267 OH TYR A 17 6.388 -4.048 -2.682 1.00 0.00 O ATOM 0 H TYR A 17 6.522 -1.765 3.787 1.00 0.00 H new ATOM 0 HA TYR A 17 9.082 -2.495 2.560 1.00 0.00 H new ATOM 0 HB2 TYR A 17 6.800 -0.505 2.279 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.338 -0.092 1.546 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.472 -3.338 1.784 1.00 0.00 H new ATOM 0 HD2 TYR A 17 8.170 -0.366 -0.751 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.879 -4.727 -0.250 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.577 -1.764 -2.779 1.00 0.00 H new ATOM 0 HH TYR A 17 6.680 -3.584 -3.494 1.00 0.00 H new ATOM 276 N GLY A 18 8.784 0.429 4.027 1.00 0.00 N ATOM 277 CA GLY A 18 9.515 1.444 4.767 1.00 0.00 C ATOM 278 C GLY A 18 9.584 2.753 3.978 1.00 0.00 C ATOM 279 O GLY A 18 9.514 3.836 4.560 1.00 0.00 O ATOM 0 H GLY A 18 7.837 0.697 3.759 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.030 1.619 5.727 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.524 1.089 4.979 1.00 0.00 H new ATOM 283 N PRO A 19 9.722 2.610 2.634 1.00 0.00 N ATOM 284 CA PRO A 19 9.799 3.770 1.762 1.00 0.00 C ATOM 285 C PRO A 19 8.425 4.417 1.584 1.00 0.00 C ATOM 286 O PRO A 19 8.158 5.479 2.146 1.00 0.00 O ATOM 287 CB PRO A 19 10.379 3.241 0.459 1.00 0.00 C ATOM 288 CG PRO A 19 10.169 1.736 0.488 1.00 0.00 C ATOM 289 CD PRO A 19 9.807 1.344 1.910 1.00 0.00 C ATOM 0 HA PRO A 19 10.425 4.563 2.171 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.880 3.688 -0.400 1.00 0.00 H new ATOM 0 HB3 PRO A 19 11.438 3.486 0.375 1.00 0.00 H new ATOM 0 HG2 PRO A 19 9.375 1.448 -0.201 1.00 0.00 H new ATOM 0 HG3 PRO A 19 11.073 1.218 0.168 1.00 0.00 H new ATOM 0 HD2 PRO A 19 8.860 0.805 1.943 1.00 0.00 H new ATOM 0 HD3 PRO A 19 10.562 0.689 2.345 1.00 0.00 H new ATOM 294 N THR A 20 7.588 3.751 0.805 1.00 0.00 N ATOM 295 CA THR A 20 6.247 4.247 0.548 1.00 0.00 C ATOM 296 C THR A 20 5.801 5.184 1.672 1.00 0.00 C ATOM 297 O THR A 20 5.210 4.741 2.656 1.00 0.00 O ATOM 298 CB THR A 20 5.323 3.043 0.357 1.00 0.00 C ATOM 299 OG1 THR A 20 4.750 3.244 -0.930 1.00 0.00 O ATOM 300 CG2 THR A 20 4.124 3.069 1.307 1.00 0.00 C ATOM 0 H THR A 20 7.812 2.870 0.342 1.00 0.00 H new ATOM 0 HA THR A 20 6.215 4.845 -0.363 1.00 0.00 H new ATOM 0 HB THR A 20 5.889 2.124 0.511 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.138 2.506 -1.134 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.500 2.193 1.130 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.477 3.061 2.338 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.539 3.972 1.130 1.00 0.00 H new ATOM 308 N VAL A 21 6.102 6.461 1.491 1.00 0.00 N ATOM 309 CA VAL A 21 5.740 7.464 2.478 1.00 0.00 C ATOM 310 C VAL A 21 4.312 7.203 2.962 1.00 0.00 C ATOM 311 O VAL A 21 3.787 6.102 2.796 1.00 0.00 O ATOM 312 CB VAL A 21 5.925 8.865 1.893 1.00 0.00 C ATOM 313 CG1 VAL A 21 7.168 8.928 1.004 1.00 0.00 C ATOM 314 CG2 VAL A 21 4.679 9.308 1.124 1.00 0.00 C ATOM 0 H VAL A 21 6.593 6.825 0.674 1.00 0.00 H new ATOM 0 HA VAL A 21 6.396 7.400 3.346 1.00 0.00 H new ATOM 0 HB VAL A 21 6.070 9.557 2.722 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.276 9.935 0.601 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.050 8.676 1.593 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.065 8.218 0.184 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.838 10.307 0.719 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.488 8.611 0.308 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.822 9.321 1.797 1.00 0.00 H new ATOM 324 N LEU A 22 3.725 8.234 3.553 1.00 0.00 N ATOM 325 CA LEU A 22 2.369 8.129 4.065 1.00 0.00 C ATOM 326 C LEU A 22 2.414 7.785 5.555 1.00 0.00 C ATOM 327 O LEU A 22 3.071 6.824 5.953 1.00 0.00 O ATOM 328 CB LEU A 22 1.556 7.138 3.230 1.00 0.00 C ATOM 329 CG LEU A 22 0.043 7.368 3.198 1.00 0.00 C ATOM 330 CD1 LEU A 22 -0.576 7.123 4.575 1.00 0.00 C ATOM 331 CD2 LEU A 22 -0.287 8.760 2.659 1.00 0.00 C ATOM 0 H LEU A 22 4.163 9.145 3.688 1.00 0.00 H new ATOM 0 HA LEU A 22 1.854 9.085 3.974 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.929 7.165 2.206 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.743 6.134 3.611 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.400 6.645 2.513 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.652 7.293 4.526 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.385 6.095 4.882 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.133 7.806 5.300 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.368 8.898 2.646 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.168 9.515 3.299 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.103 8.860 1.646 1.00 0.00 H new ATOM 342 N ARG A 23 1.707 8.587 6.336 1.00 0.00 N ATOM 343 CA ARG A 23 1.660 8.381 7.774 1.00 0.00 C ATOM 344 C ARG A 23 3.072 8.194 8.331 1.00 0.00 C ATOM 345 O ARG A 23 3.242 7.795 9.482 1.00 0.00 O ATOM 346 CB ARG A 23 0.814 7.154 8.126 1.00 0.00 C ATOM 347 CG ARG A 23 -0.668 7.521 8.225 1.00 0.00 C ATOM 348 CD ARG A 23 -1.032 7.945 9.649 1.00 0.00 C ATOM 349 NE ARG A 23 -2.397 7.479 9.983 1.00 0.00 N ATOM 350 CZ ARG A 23 -3.028 7.761 11.131 1.00 0.00 C ATOM 351 NH1 ARG A 23 -2.422 8.508 12.063 1.00 0.00 N ATOM 352 NH2 ARG A 23 -4.265 7.295 11.348 1.00 0.00 N ATOM 0 H ARG A 23 1.162 9.381 6.001 1.00 0.00 H new ATOM 0 HA ARG A 23 1.204 9.265 8.221 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.952 6.383 7.368 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.152 6.734 9.073 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.893 8.331 7.531 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.278 6.668 7.928 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.314 7.529 10.356 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.977 9.030 9.740 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.888 6.907 9.296 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.480 8.863 11.899 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.903 8.722 12.937 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.727 6.725 10.639 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.745 7.510 12.222 1.00 0.00 H new ATOM 363 N ILE A 24 4.050 8.493 7.489 1.00 0.00 N ATOM 364 CA ILE A 24 5.443 8.363 7.883 1.00 0.00 C ATOM 365 C ILE A 24 6.206 9.620 7.461 1.00 0.00 C ATOM 366 O ILE A 24 6.912 10.221 8.269 1.00 0.00 O ATOM 367 CB ILE A 24 6.038 7.066 7.327 1.00 0.00 C ATOM 368 CG1 ILE A 24 6.005 7.058 5.798 1.00 0.00 C ATOM 369 CG2 ILE A 24 5.338 5.844 7.923 1.00 0.00 C ATOM 370 CD1 ILE A 24 7.181 6.264 5.228 1.00 0.00 C ATOM 0 H ILE A 24 3.906 8.825 6.535 1.00 0.00 H new ATOM 0 HA ILE A 24 5.528 8.287 8.967 1.00 0.00 H new ATOM 0 HB ILE A 24 7.085 7.015 7.625 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.067 6.623 5.453 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.038 8.082 5.425 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.779 4.936 7.512 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.459 5.848 9.006 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.277 5.876 7.676 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.133 6.274 4.139 1.00 0.00 H new ATOM 0 HD12 ILE A 24 8.118 6.716 5.555 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.132 5.235 5.584 1.00 0.00 H new ATOM 381 N ILE A 25 6.038 9.979 6.197 1.00 0.00 N ATOM 382 CA ILE A 25 6.704 11.153 5.658 1.00 0.00 C ATOM 383 C ILE A 25 5.653 12.139 5.146 1.00 0.00 C ATOM 384 O ILE A 25 5.894 13.345 5.106 1.00 0.00 O ATOM 385 CB ILE A 25 7.735 10.749 4.602 1.00 0.00 C ATOM 386 CG1 ILE A 25 7.933 9.232 4.582 1.00 0.00 C ATOM 387 CG2 ILE A 25 9.053 11.497 4.808 1.00 0.00 C ATOM 388 CD1 ILE A 25 9.284 8.864 3.967 1.00 0.00 C ATOM 0 H ILE A 25 5.451 9.478 5.530 1.00 0.00 H new ATOM 0 HA ILE A 25 7.267 11.663 6.439 1.00 0.00 H new ATOM 0 HB ILE A 25 7.352 11.037 3.623 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.873 8.840 5.597 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.130 8.764 4.012 1.00 0.00 H new ATOM 0 HG21 ILE A 25 9.768 11.191 4.044 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.878 12.570 4.732 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.454 11.263 5.794 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.400 7.780 3.965 1.00 0.00 H new ATOM 0 HD12 ILE A 25 9.331 9.236 2.944 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.085 9.313 4.554 1.00 0.00 H new ATOM 399 N ARG A 26 4.507 11.591 4.768 1.00 0.00 N ATOM 400 CA ARG A 26 3.417 12.407 4.259 1.00 0.00 C ATOM 401 C ARG A 26 3.958 13.494 3.329 1.00 0.00 C ATOM 402 O ARG A 26 3.325 14.534 3.149 1.00 0.00 O ATOM 403 CB ARG A 26 2.641 13.063 5.403 1.00 0.00 C ATOM 404 CG ARG A 26 2.863 12.313 6.718 1.00 0.00 C ATOM 405 CD ARG A 26 1.531 11.973 7.387 1.00 0.00 C ATOM 406 NE ARG A 26 1.683 11.995 8.859 1.00 0.00 N ATOM 407 CZ ARG A 26 1.804 13.113 9.584 1.00 0.00 C ATOM 408 NH1 ARG A 26 1.792 14.310 8.980 1.00 0.00 N ATOM 409 NH2 ARG A 26 1.937 13.038 10.915 1.00 0.00 N ATOM 0 H ARG A 26 4.310 10.591 4.804 1.00 0.00 H new ATOM 0 HA ARG A 26 2.743 11.754 3.705 1.00 0.00 H new ATOM 0 HB2 ARG A 26 2.958 14.100 5.514 1.00 0.00 H new ATOM 0 HB3 ARG A 26 1.578 13.078 5.164 1.00 0.00 H new ATOM 0 HG2 ARG A 26 3.423 11.397 6.528 1.00 0.00 H new ATOM 0 HG3 ARG A 26 3.467 12.922 7.391 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.768 12.689 7.081 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.193 10.989 7.063 1.00 0.00 H new ATOM 0 HE ARG A 26 1.696 11.102 9.352 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.691 14.369 7.967 1.00 0.00 H new ATOM 0 HH12 ARG A 26 1.884 15.162 9.534 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.946 12.128 11.376 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.029 13.891 11.467 1.00 0.00 H new ATOM 420 N ILE A 27 5.124 13.217 2.763 1.00 0.00 N ATOM 421 CA ILE A 27 5.757 14.160 1.854 1.00 0.00 C ATOM 422 C ILE A 27 5.867 13.527 0.466 1.00 0.00 C ATOM 423 O ILE A 27 5.379 14.088 -0.513 1.00 0.00 O ATOM 424 CB ILE A 27 7.097 14.634 2.423 1.00 0.00 C ATOM 425 CG1 ILE A 27 6.908 15.324 3.774 1.00 0.00 C ATOM 426 CG2 ILE A 27 7.834 15.526 1.422 1.00 0.00 C ATOM 427 CD1 ILE A 27 7.826 14.714 4.836 1.00 0.00 C ATOM 0 H ILE A 27 5.647 12.355 2.916 1.00 0.00 H new ATOM 0 HA ILE A 27 5.147 15.057 1.748 1.00 0.00 H new ATOM 0 HB ILE A 27 7.722 13.758 2.595 1.00 0.00 H new ATOM 0 HG12 ILE A 27 7.118 16.389 3.675 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.869 15.233 4.091 1.00 0.00 H new ATOM 0 HG21 ILE A 27 8.782 15.849 1.852 1.00 0.00 H new ATOM 0 HG22 ILE A 27 8.022 14.966 0.506 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.223 16.400 1.194 1.00 0.00 H new ATOM 0 HD11 ILE A 27 7.671 15.224 5.787 1.00 0.00 H new ATOM 0 HD12 ILE A 27 7.596 13.655 4.950 1.00 0.00 H new ATOM 0 HD13 ILE A 27 8.865 14.829 4.528 1.00 0.00 H new ATOM 438 N ALA A 28 6.510 12.371 0.426 1.00 0.00 N ATOM 439 CA ALA A 28 6.689 11.657 -0.827 1.00 0.00 C ATOM 440 C ALA A 28 7.646 12.444 -1.725 1.00 0.00 C ATOM 441 O ALA A 28 7.379 12.630 -2.911 1.00 0.00 O ATOM 442 CB ALA A 28 5.328 11.428 -1.484 1.00 0.00 C ATOM 0 H ALA A 28 6.914 11.910 1.241 1.00 0.00 H new ATOM 0 HA ALA A 28 7.133 10.677 -0.650 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.463 10.892 -2.424 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.697 10.839 -0.818 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.852 12.389 -1.679 1.00 0.00 H new ATOM 448 N GLY A 29 8.741 12.888 -1.125 1.00 0.00 N ATOM 449 CA GLY A 29 9.739 13.649 -1.856 1.00 0.00 C ATOM 450 C GLY A 29 10.619 12.730 -2.704 1.00 0.00 C ATOM 451 O GLY A 29 11.834 12.687 -2.521 1.00 0.00 O ATOM 0 H GLY A 29 8.959 12.735 -0.140 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.246 14.379 -2.498 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.360 14.208 -1.156 1.00 0.00 H new TER 455 GLY A 29