USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=2 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+ -123:sc= 0.113 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.703 (180deg=-1.38) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 64.287 4.795 2.239 1.00 0.00 N ATOM 2 CA GLY A 1 63.019 4.180 1.897 1.00 0.00 C ATOM 3 C GLY A 1 62.742 4.242 0.407 1.00 0.00 C ATOM 4 O GLY A 1 63.580 4.696 -0.371 1.00 0.00 O ATOM 0 H1 GLY A 1 64.885 4.104 2.735 1.00 0.00 H new ATOM 0 H2 GLY A 1 64.766 5.108 1.371 1.00 0.00 H new ATOM 0 H3 GLY A 1 64.120 5.615 2.857 1.00 0.00 H new ATOM 0 HA2 GLY A 1 63.021 3.140 2.223 1.00 0.00 H new ATOM 0 HA3 GLY A 1 62.215 4.681 2.436 1.00 0.00 H new ATOM 10 N ARG A 2 61.559 3.783 0.011 1.00 0.00 N ATOM 11 CA ARG A 2 61.181 3.794 -1.398 1.00 0.00 C ATOM 12 C ARG A 2 61.274 5.206 -1.965 1.00 0.00 C ATOM 13 O ARG A 2 61.828 6.104 -1.331 1.00 0.00 O ATOM 14 CB ARG A 2 59.753 3.270 -1.561 1.00 0.00 C ATOM 15 CG ARG A 2 59.688 1.811 -1.103 1.00 0.00 C ATOM 16 CD ARG A 2 58.302 1.241 -1.411 1.00 0.00 C ATOM 17 NE ARG A 2 57.285 1.924 -0.563 1.00 0.00 N ATOM 18 CZ ARG A 2 56.026 1.593 -0.659 1.00 0.00 C ATOM 19 NH1 ARG A 2 55.249 1.671 0.386 1.00 0.00 N ATOM 20 NH2 ARG A 2 55.545 1.183 -1.801 1.00 0.00 N ATOM 0 H ARG A 2 60.851 3.402 0.639 1.00 0.00 H new ATOM 0 HA ARG A 2 61.868 3.148 -1.944 1.00 0.00 H new ATOM 0 HB2 ARG A 2 59.063 3.877 -0.975 1.00 0.00 H new ATOM 0 HB3 ARG A 2 59.442 3.349 -2.603 1.00 0.00 H new ATOM 0 HG2 ARG A 2 60.455 1.225 -1.610 1.00 0.00 H new ATOM 0 HG3 ARG A 2 59.891 1.745 -0.034 1.00 0.00 H new ATOM 0 HD2 ARG A 2 58.065 1.381 -2.466 1.00 0.00 H new ATOM 0 HD3 ARG A 2 58.288 0.168 -1.221 1.00 0.00 H new ATOM 0 HE ARG A 2 57.573 2.650 0.093 1.00 0.00 H new ATOM 0 HH11 ARG A 2 55.625 1.991 1.279 1.00 0.00 H new ATOM 0 HH12 ARG A 2 54.265 1.412 0.311 1.00 0.00 H new ATOM 0 HH21 ARG A 2 56.153 1.121 -2.618 1.00 0.00 H new ATOM 0 HH22 ARG A 2 54.561 0.924 -1.877 1.00 0.00 H new ATOM 34 N ARG A 3 60.729 5.396 -3.161 1.00 0.00 N ATOM 35 CA ARG A 3 60.757 6.705 -3.802 1.00 0.00 C ATOM 36 C ARG A 3 60.214 7.771 -2.855 1.00 0.00 C ATOM 37 O ARG A 3 60.979 8.497 -2.219 1.00 0.00 O ATOM 38 CB ARG A 3 59.923 6.678 -5.084 1.00 0.00 C ATOM 39 CG ARG A 3 60.538 5.683 -6.070 1.00 0.00 C ATOM 40 CD ARG A 3 59.607 5.511 -7.272 1.00 0.00 C ATOM 41 NE ARG A 3 59.470 6.812 -7.985 1.00 0.00 N ATOM 42 CZ ARG A 3 58.865 6.863 -9.140 1.00 0.00 C ATOM 43 NH1 ARG A 3 58.000 7.809 -9.382 1.00 0.00 N ATOM 44 NH2 ARG A 3 59.124 5.967 -10.053 1.00 0.00 N ATOM 0 H ARG A 3 60.266 4.666 -3.703 1.00 0.00 H new ATOM 0 HA ARG A 3 61.790 6.948 -4.051 1.00 0.00 H new ATOM 0 HB2 ARG A 3 58.896 6.394 -4.857 1.00 0.00 H new ATOM 0 HB3 ARG A 3 59.887 7.673 -5.529 1.00 0.00 H new ATOM 0 HG2 ARG A 3 61.514 6.039 -6.401 1.00 0.00 H new ATOM 0 HG3 ARG A 3 60.698 4.722 -5.581 1.00 0.00 H new ATOM 0 HD2 ARG A 3 60.005 4.754 -7.948 1.00 0.00 H new ATOM 0 HD3 ARG A 3 58.629 5.161 -6.941 1.00 0.00 H new ATOM 0 HE ARG A 3 59.849 7.663 -7.570 1.00 0.00 H new ATOM 0 HH11 ARG A 3 57.797 8.509 -8.668 1.00 0.00 H new ATOM 0 HH12 ARG A 3 57.527 7.849 -10.285 1.00 0.00 H new ATOM 0 HH21 ARG A 3 59.800 5.227 -9.864 1.00 0.00 H new ATOM 0 HH22 ARG A 3 58.651 6.007 -10.956 1.00 0.00 H new ATOM 58 N LYS A 4 58.889 7.860 -2.764 1.00 0.00 N ATOM 59 CA LYS A 4 58.246 8.842 -1.888 1.00 0.00 C ATOM 60 C LYS A 4 58.095 8.280 -0.477 1.00 0.00 C ATOM 61 O LYS A 4 57.231 8.714 0.284 1.00 0.00 O ATOM 62 CB LYS A 4 56.865 9.207 -2.437 1.00 0.00 C ATOM 63 CG LYS A 4 57.013 9.807 -3.838 1.00 0.00 C ATOM 64 CD LYS A 4 55.635 9.914 -4.502 1.00 0.00 C ATOM 65 CE LYS A 4 54.725 10.845 -3.688 1.00 0.00 C ATOM 66 NZ LYS A 4 53.604 11.317 -4.549 1.00 0.00 N ATOM 0 H LYS A 4 58.240 7.268 -3.283 1.00 0.00 H new ATOM 0 HA LYS A 4 58.872 9.733 -1.852 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.231 8.321 -2.475 1.00 0.00 H new ATOM 0 HB3 LYS A 4 56.376 9.921 -1.774 1.00 0.00 H new ATOM 0 HG2 LYS A 4 57.475 10.792 -3.775 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.672 9.184 -4.443 1.00 0.00 H new ATOM 0 HD2 LYS A 4 55.741 10.294 -5.518 1.00 0.00 H new ATOM 0 HD3 LYS A 4 55.182 8.926 -4.578 1.00 0.00 H new ATOM 0 HE2 LYS A 4 54.333 10.319 -2.817 1.00 0.00 H new ATOM 0 HE3 LYS A 4 55.296 11.696 -3.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 52.986 11.948 -4.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 53.988 11.833 -5.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 53.055 10.499 -4.883 1.00 0.00 H new ATOM 80 N ARG A 5 58.936 7.309 -0.136 1.00 0.00 N ATOM 81 CA ARG A 5 58.879 6.694 1.186 1.00 0.00 C ATOM 82 C ARG A 5 57.471 6.183 1.472 1.00 0.00 C ATOM 83 O ARG A 5 56.654 6.047 0.561 1.00 0.00 O ATOM 84 CB ARG A 5 59.281 7.712 2.256 1.00 0.00 C ATOM 85 CG ARG A 5 60.645 8.313 1.907 1.00 0.00 C ATOM 86 CD ARG A 5 61.173 9.113 3.101 1.00 0.00 C ATOM 87 NE ARG A 5 60.059 9.897 3.706 1.00 0.00 N ATOM 88 CZ ARG A 5 59.590 10.948 3.092 1.00 0.00 C ATOM 89 NH1 ARG A 5 58.304 11.164 3.058 1.00 0.00 N ATOM 90 NH2 ARG A 5 60.408 11.783 2.510 1.00 0.00 N ATOM 0 H ARG A 5 59.659 6.934 -0.750 1.00 0.00 H new ATOM 0 HA ARG A 5 59.574 5.854 1.208 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.531 8.500 2.322 1.00 0.00 H new ATOM 0 HB3 ARG A 5 59.324 7.230 3.233 1.00 0.00 H new ATOM 0 HG2 ARG A 5 61.347 7.521 1.648 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.557 8.959 1.034 1.00 0.00 H new ATOM 0 HD2 ARG A 5 61.602 8.439 3.843 1.00 0.00 H new ATOM 0 HD3 ARG A 5 61.971 9.783 2.779 1.00 0.00 H new ATOM 0 HE ARG A 5 59.663 9.611 4.601 1.00 0.00 H new ATOM 0 HH11 ARG A 5 57.665 10.511 3.512 1.00 0.00 H new ATOM 0 HH12 ARG A 5 57.937 11.986 2.578 1.00 0.00 H new ATOM 0 HH21 ARG A 5 61.413 11.613 2.536 1.00 0.00 H new ATOM 0 HH22 ARG A 5 60.041 12.605 2.030 1.00 0.00 H new ATOM 104 N LYS A 6 57.192 5.904 2.741 1.00 0.00 N ATOM 105 CA LYS A 6 55.875 5.411 3.131 1.00 0.00 C ATOM 106 C LYS A 6 54.855 6.550 3.050 1.00 0.00 C ATOM 107 O LYS A 6 54.497 7.151 4.062 1.00 0.00 O ATOM 108 CB LYS A 6 55.930 4.838 4.568 1.00 0.00 C ATOM 109 CG LYS A 6 56.316 3.347 4.548 1.00 0.00 C ATOM 110 CD LYS A 6 57.714 3.149 3.936 1.00 0.00 C ATOM 111 CE LYS A 6 58.785 3.848 4.790 1.00 0.00 C ATOM 112 NZ LYS A 6 60.099 3.180 4.567 1.00 0.00 N ATOM 0 H LYS A 6 57.853 6.009 3.511 1.00 0.00 H new ATOM 0 HA LYS A 6 55.571 4.615 2.451 1.00 0.00 H new ATOM 0 HB2 LYS A 6 56.654 5.398 5.160 1.00 0.00 H new ATOM 0 HB3 LYS A 6 54.960 4.961 5.051 1.00 0.00 H new ATOM 0 HG2 LYS A 6 56.299 2.949 5.563 1.00 0.00 H new ATOM 0 HG3 LYS A 6 55.580 2.785 3.973 1.00 0.00 H new ATOM 0 HD2 LYS A 6 57.937 2.085 3.863 1.00 0.00 H new ATOM 0 HD3 LYS A 6 57.732 3.548 2.922 1.00 0.00 H new ATOM 0 HE2 LYS A 6 58.849 4.903 4.523 1.00 0.00 H new ATOM 0 HE3 LYS A 6 58.514 3.802 5.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 60.828 3.648 5.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 60.031 2.179 4.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 60.356 3.246 3.561 1.00 0.00 H new ATOM 126 N TRP A 7 54.397 6.838 1.835 1.00 0.00 N ATOM 127 CA TRP A 7 53.423 7.905 1.622 1.00 0.00 C ATOM 128 C TRP A 7 52.715 7.730 0.278 1.00 0.00 C ATOM 129 O TRP A 7 51.486 7.739 0.222 1.00 0.00 O ATOM 130 CB TRP A 7 54.127 9.265 1.659 1.00 0.00 C ATOM 131 CG TRP A 7 53.111 10.361 1.737 1.00 0.00 C ATOM 132 CD1 TRP A 7 52.337 10.780 0.708 1.00 0.00 C ATOM 133 CD2 TRP A 7 52.747 11.180 2.885 1.00 0.00 C ATOM 134 NE1 TRP A 7 51.518 11.806 1.149 1.00 0.00 N ATOM 135 CE2 TRP A 7 51.730 12.092 2.483 1.00 0.00 C ATOM 136 CE3 TRP A 7 53.193 11.224 4.231 1.00 0.00 C ATOM 137 CZ2 TRP A 7 51.174 13.019 3.384 1.00 0.00 C ATOM 138 CZ3 TRP A 7 52.637 12.153 5.141 1.00 0.00 C ATOM 139 CH2 TRP A 7 51.629 13.049 4.718 1.00 0.00 C ATOM 0 H TRP A 7 54.683 6.350 0.986 1.00 0.00 H new ATOM 0 HA TRP A 7 52.679 7.857 2.417 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.796 9.315 2.518 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.743 9.390 0.768 1.00 0.00 H new ATOM 0 HD1 TRP A 7 52.355 10.379 -0.295 1.00 0.00 H new ATOM 0 HE1 TRP A 7 50.841 12.291 0.560 1.00 0.00 H new ATOM 0 HE3 TRP A 7 53.963 10.543 4.563 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 50.405 13.702 3.056 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 52.984 12.178 6.163 1.00 0.00 H new ATOM 0 HH2 TRP A 7 51.207 13.757 5.417 1.00 0.00 H new ATOM 150 N LEU A 8 53.512 7.574 -0.793 1.00 0.00 N ATOM 151 CA LEU A 8 53.000 7.397 -2.170 1.00 0.00 C ATOM 152 C LEU A 8 51.550 7.874 -2.326 1.00 0.00 C ATOM 153 O LEU A 8 51.288 9.073 -2.423 1.00 0.00 O ATOM 154 CB LEU A 8 53.112 5.916 -2.603 1.00 0.00 C ATOM 155 CG LEU A 8 52.627 4.971 -1.465 1.00 0.00 C ATOM 156 CD1 LEU A 8 51.946 3.728 -2.059 1.00 0.00 C ATOM 157 CD2 LEU A 8 53.820 4.524 -0.597 1.00 0.00 C ATOM 0 H LEU A 8 54.530 7.567 -0.732 1.00 0.00 H new ATOM 0 HA LEU A 8 53.620 8.018 -2.817 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.516 5.748 -3.500 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.146 5.684 -2.859 1.00 0.00 H new ATOM 0 HG LEU A 8 51.913 5.518 -0.849 1.00 0.00 H new ATOM 0 HD11 LEU A 8 51.612 3.076 -1.252 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.088 4.034 -2.657 1.00 0.00 H new ATOM 0 HD13 LEU A 8 52.655 3.191 -2.689 1.00 0.00 H new ATOM 0 HD21 LEU A 8 53.467 3.864 0.195 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.542 3.993 -1.217 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.296 5.399 -0.154 1.00 0.00 H new ATOM 169 N ARG A 9 50.614 6.920 -2.352 1.00 0.00 N ATOM 170 CA ARG A 9 49.191 7.232 -2.500 1.00 0.00 C ATOM 171 C ARG A 9 48.355 6.310 -1.620 1.00 0.00 C ATOM 172 O ARG A 9 47.158 6.145 -1.850 1.00 0.00 O ATOM 173 CB ARG A 9 48.758 7.060 -3.963 1.00 0.00 C ATOM 174 CG ARG A 9 49.409 8.136 -4.851 1.00 0.00 C ATOM 175 CD ARG A 9 48.882 9.542 -4.496 1.00 0.00 C ATOM 176 NE ARG A 9 48.947 10.408 -5.706 1.00 0.00 N ATOM 177 CZ ARG A 9 50.097 10.657 -6.270 1.00 0.00 C ATOM 178 NH1 ARG A 9 50.633 9.781 -7.075 1.00 0.00 N ATOM 179 NH2 ARG A 9 50.711 11.784 -6.029 1.00 0.00 N ATOM 0 H ARG A 9 50.818 5.924 -2.272 1.00 0.00 H new ATOM 0 HA ARG A 9 49.034 8.266 -2.195 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.041 6.069 -4.317 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.673 7.128 -4.037 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.492 8.108 -4.727 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.202 7.921 -5.899 1.00 0.00 H new ATOM 0 HD2 ARG A 9 47.856 9.478 -4.134 1.00 0.00 H new ATOM 0 HD3 ARG A 9 49.477 9.975 -3.692 1.00 0.00 H new ATOM 0 HE ARG A 9 48.092 10.807 -6.094 1.00 0.00 H new ATOM 0 HH11 ARG A 9 50.153 8.901 -7.264 1.00 0.00 H new ATOM 0 HH12 ARG A 9 51.532 9.976 -7.516 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.292 12.469 -5.400 1.00 0.00 H new ATOM 0 HH22 ARG A 9 51.610 11.979 -6.470 1.00 0.00 H new ATOM 193 N ARG A 10 48.983 5.718 -0.602 1.00 0.00 N ATOM 194 CA ARG A 10 48.258 4.827 0.306 1.00 0.00 C ATOM 195 C ARG A 10 46.941 5.485 0.724 1.00 0.00 C ATOM 196 O ARG A 10 45.914 5.311 0.067 1.00 0.00 O ATOM 197 CB ARG A 10 49.122 4.515 1.551 1.00 0.00 C ATOM 198 CG ARG A 10 50.017 5.727 1.894 1.00 0.00 C ATOM 199 CD ARG A 10 50.420 5.680 3.373 1.00 0.00 C ATOM 200 NE ARG A 10 50.995 4.342 3.687 1.00 0.00 N ATOM 201 CZ ARG A 10 51.200 3.993 4.927 1.00 0.00 C ATOM 202 NH1 ARG A 10 52.150 4.563 5.617 1.00 0.00 N ATOM 203 NH2 ARG A 10 50.455 3.075 5.479 1.00 0.00 N ATOM 0 H ARG A 10 49.973 5.836 -0.388 1.00 0.00 H new ATOM 0 HA ARG A 10 48.042 3.890 -0.207 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.479 4.276 2.399 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.741 3.638 1.363 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.908 5.721 1.266 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.484 6.654 1.683 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.150 6.461 3.587 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.552 5.872 4.004 1.00 0.00 H new ATOM 0 HE ARG A 10 51.229 3.698 2.931 1.00 0.00 H new ATOM 0 HH11 ARG A 10 52.732 5.281 5.187 1.00 0.00 H new ATOM 0 HH12 ARG A 10 52.310 4.290 6.587 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.712 2.630 4.941 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.616 2.803 6.449 1.00 0.00 H new ATOM 217 N ILE A 11 46.985 6.257 1.804 1.00 0.00 N ATOM 218 CA ILE A 11 45.799 6.954 2.276 1.00 0.00 C ATOM 219 C ILE A 11 45.489 8.114 1.336 1.00 0.00 C ATOM 220 O ILE A 11 44.366 8.614 1.300 1.00 0.00 O ATOM 221 CB ILE A 11 46.012 7.492 3.712 1.00 0.00 C ATOM 222 CG1 ILE A 11 44.801 8.324 4.177 1.00 0.00 C ATOM 223 CG2 ILE A 11 47.262 8.372 3.747 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.503 7.507 4.061 1.00 0.00 C ATOM 0 H ILE A 11 47.823 6.414 2.364 1.00 0.00 H new ATOM 0 HA ILE A 11 44.964 6.254 2.291 1.00 0.00 H new ATOM 0 HB ILE A 11 46.130 6.640 4.381 1.00 0.00 H new ATOM 0 HG12 ILE A 11 44.946 8.641 5.210 1.00 0.00 H new ATOM 0 HG13 ILE A 11 44.722 9.229 3.574 1.00 0.00 H new ATOM 0 HG21 ILE A 11 47.412 8.751 4.758 1.00 0.00 H new ATOM 0 HG22 ILE A 11 48.129 7.784 3.447 1.00 0.00 H new ATOM 0 HG23 ILE A 11 47.137 9.209 3.061 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.661 8.113 4.394 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.350 7.213 3.023 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.577 6.615 4.684 1.00 0.00 H new ATOM 236 N GLY A 12 46.491 8.526 0.558 1.00 0.00 N ATOM 237 CA GLY A 12 46.297 9.610 -0.385 1.00 0.00 C ATOM 238 C GLY A 12 45.153 9.303 -1.322 1.00 0.00 C ATOM 239 O GLY A 12 44.290 10.143 -1.568 1.00 0.00 O ATOM 0 H GLY A 12 47.430 8.127 0.566 1.00 0.00 H new ATOM 0 HA2 GLY A 12 46.094 10.536 0.154 1.00 0.00 H new ATOM 0 HA3 GLY A 12 47.211 9.768 -0.958 1.00 0.00 H new ATOM 243 N LYS A 13 45.134 8.075 -1.827 1.00 0.00 N ATOM 244 CA LYS A 13 44.069 7.635 -2.724 1.00 0.00 C ATOM 245 C LYS A 13 42.708 8.027 -2.148 1.00 0.00 C ATOM 246 O LYS A 13 41.700 8.031 -2.852 1.00 0.00 O ATOM 247 CB LYS A 13 44.142 6.115 -2.889 1.00 0.00 C ATOM 248 CG LYS A 13 42.976 5.622 -3.752 1.00 0.00 C ATOM 249 CD LYS A 13 43.213 4.161 -4.157 1.00 0.00 C ATOM 250 CE LYS A 13 43.428 3.293 -2.907 1.00 0.00 C ATOM 251 NZ LYS A 13 43.187 1.864 -3.253 1.00 0.00 N ATOM 0 H LYS A 13 45.842 7.367 -1.632 1.00 0.00 H new ATOM 0 HA LYS A 13 44.193 8.114 -3.695 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.089 5.837 -3.351 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.110 5.633 -1.912 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.040 5.709 -3.200 1.00 0.00 H new ATOM 0 HG3 LYS A 13 42.880 6.245 -4.641 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.359 3.790 -4.724 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.083 4.093 -4.810 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.443 3.422 -2.531 1.00 0.00 H new ATOM 0 HE3 LYS A 13 42.751 3.606 -2.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 43.332 1.273 -2.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.211 1.749 -3.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 43.850 1.571 -3.999 1.00 0.00 H new ATOM 265 N GLY A 14 42.701 8.354 -0.855 1.00 0.00 N ATOM 266 CA GLY A 14 41.484 8.750 -0.164 1.00 0.00 C ATOM 267 C GLY A 14 41.318 10.258 -0.111 1.00 0.00 C ATOM 268 O GLY A 14 40.205 10.765 -0.245 1.00 0.00 O ATOM 0 H GLY A 14 43.534 8.351 -0.266 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.623 8.309 -0.667 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.499 8.352 0.851 1.00 0.00 H new ATOM 272 N VAL A 15 42.430 10.986 0.094 1.00 0.00 N ATOM 273 CA VAL A 15 42.383 12.458 0.172 1.00 0.00 C ATOM 274 C VAL A 15 43.063 13.098 -1.040 1.00 0.00 C ATOM 275 O VAL A 15 42.532 14.044 -1.619 1.00 0.00 O ATOM 276 CB VAL A 15 43.062 12.971 1.462 1.00 0.00 C ATOM 277 CG1 VAL A 15 42.194 12.615 2.671 1.00 0.00 C ATOM 278 CG2 VAL A 15 44.437 12.318 1.629 1.00 0.00 C ATOM 0 H VAL A 15 43.361 10.586 0.207 1.00 0.00 H new ATOM 0 HA VAL A 15 41.331 12.743 0.184 1.00 0.00 H new ATOM 0 HB VAL A 15 43.181 14.052 1.392 1.00 0.00 H new ATOM 0 HG11 VAL A 15 42.672 12.976 3.581 1.00 0.00 H new ATOM 0 HG12 VAL A 15 41.215 13.082 2.566 1.00 0.00 H new ATOM 0 HG13 VAL A 15 42.076 11.533 2.728 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.906 12.687 2.541 1.00 0.00 H new ATOM 0 HG22 VAL A 15 44.321 11.236 1.692 1.00 0.00 H new ATOM 0 HG23 VAL A 15 45.064 12.566 0.772 1.00 0.00 H new ATOM 288 N LYS A 16 44.231 12.590 -1.422 1.00 0.00 N ATOM 289 CA LYS A 16 44.942 13.145 -2.571 1.00 0.00 C ATOM 290 C LYS A 16 44.047 13.102 -3.807 1.00 0.00 C ATOM 291 O LYS A 16 44.099 13.993 -4.654 1.00 0.00 O ATOM 292 CB LYS A 16 46.236 12.357 -2.838 1.00 0.00 C ATOM 293 CG LYS A 16 47.303 12.687 -1.769 1.00 0.00 C ATOM 294 CD LYS A 16 48.061 13.978 -2.129 1.00 0.00 C ATOM 295 CE LYS A 16 49.270 14.132 -1.204 1.00 0.00 C ATOM 296 NZ LYS A 16 50.272 13.074 -1.519 1.00 0.00 N ATOM 0 H LYS A 16 44.699 11.809 -0.963 1.00 0.00 H new ATOM 0 HA LYS A 16 45.203 14.180 -2.350 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.025 11.288 -2.831 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.619 12.600 -3.829 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.825 12.800 -0.796 1.00 0.00 H new ATOM 0 HG3 LYS A 16 48.007 11.859 -1.684 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.387 13.944 -3.169 1.00 0.00 H new ATOM 0 HD3 LYS A 16 47.401 14.840 -2.030 1.00 0.00 H new ATOM 0 HE2 LYS A 16 49.715 15.119 -1.330 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.957 14.054 -0.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 51.204 13.360 -1.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.986 12.180 -1.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.326 12.943 -2.549 1.00 0.00 H new ATOM 310 N ILE A 17 43.221 12.064 -3.896 1.00 0.00 N ATOM 311 CA ILE A 17 42.312 11.918 -5.029 1.00 0.00 C ATOM 312 C ILE A 17 41.295 13.068 -5.041 1.00 0.00 C ATOM 313 O ILE A 17 40.414 13.126 -5.897 1.00 0.00 O ATOM 314 CB ILE A 17 41.573 10.552 -4.964 1.00 0.00 C ATOM 315 CG1 ILE A 17 40.983 10.199 -6.343 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.450 10.599 -3.918 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.410 8.775 -6.324 1.00 0.00 C ATOM 0 H ILE A 17 43.162 11.317 -3.204 1.00 0.00 H new ATOM 0 HA ILE A 17 42.897 11.952 -5.948 1.00 0.00 H new ATOM 0 HB ILE A 17 42.293 9.786 -4.676 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.200 10.911 -6.605 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.755 10.278 -7.108 1.00 0.00 H new ATOM 0 HG21 ILE A 17 39.943 9.635 -3.885 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.874 10.819 -2.938 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.735 11.376 -4.187 1.00 0.00 H new ATOM 0 HD11 ILE A 17 39.996 8.536 -7.304 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.203 8.067 -6.083 1.00 0.00 H new ATOM 0 HD13 ILE A 17 39.624 8.709 -5.572 1.00 0.00 H new ATOM 329 N ILE A 18 41.431 13.978 -4.077 1.00 0.00 N ATOM 330 CA ILE A 18 40.529 15.120 -3.970 1.00 0.00 C ATOM 331 C ILE A 18 39.102 14.645 -3.711 1.00 0.00 C ATOM 332 O ILE A 18 38.375 14.296 -4.640 1.00 0.00 O ATOM 333 CB ILE A 18 40.549 15.978 -5.256 1.00 0.00 C ATOM 334 CG1 ILE A 18 42.004 16.219 -5.682 1.00 0.00 C ATOM 335 CG2 ILE A 18 39.860 17.324 -4.992 1.00 0.00 C ATOM 336 CD1 ILE A 18 42.046 17.081 -6.949 1.00 0.00 C ATOM 0 H ILE A 18 42.157 13.945 -3.361 1.00 0.00 H new ATOM 0 HA ILE A 18 40.874 15.731 -3.136 1.00 0.00 H new ATOM 0 HB ILE A 18 40.017 15.454 -6.050 1.00 0.00 H new ATOM 0 HG12 ILE A 18 42.549 16.713 -4.878 1.00 0.00 H new ATOM 0 HG13 ILE A 18 42.500 15.266 -5.865 1.00 0.00 H new ATOM 0 HG21 ILE A 18 39.876 17.926 -5.901 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.827 17.151 -4.690 1.00 0.00 H new ATOM 0 HG23 ILE A 18 40.387 17.853 -4.197 1.00 0.00 H new ATOM 0 HD11 ILE A 18 43.083 17.246 -7.243 1.00 0.00 H new ATOM 0 HD12 ILE A 18 41.518 16.570 -7.754 1.00 0.00 H new ATOM 0 HD13 ILE A 18 41.568 18.040 -6.752 1.00 0.00 H new ATOM 348 N GLY A 19 38.709 14.634 -2.436 1.00 0.00 N ATOM 349 CA GLY A 19 37.370 14.200 -2.048 1.00 0.00 C ATOM 350 C GLY A 19 36.812 15.038 -0.913 1.00 0.00 C ATOM 351 O GLY A 19 35.710 15.578 -1.014 1.00 0.00 O ATOM 0 H GLY A 19 39.300 14.921 -1.656 1.00 0.00 H new ATOM 0 HA2 GLY A 19 36.704 14.264 -2.908 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.401 13.153 -1.746 1.00 0.00 H new ATOM 355 N GLY A 20 37.573 15.145 0.171 1.00 0.00 N ATOM 356 CA GLY A 20 37.136 15.923 1.318 1.00 0.00 C ATOM 357 C GLY A 20 38.196 15.988 2.399 1.00 0.00 C ATOM 358 O GLY A 20 39.383 16.132 2.110 1.00 0.00 O ATOM 0 H GLY A 20 38.487 14.706 0.277 1.00 0.00 H new ATOM 0 HA2 GLY A 20 36.885 16.934 0.996 1.00 0.00 H new ATOM 0 HA3 GLY A 20 36.227 15.484 1.728 1.00 0.00 H new ATOM 362 N ALA A 21 37.759 15.882 3.653 1.00 0.00 N ATOM 363 CA ALA A 21 38.677 15.930 4.786 1.00 0.00 C ATOM 364 C ALA A 21 39.504 17.214 4.761 1.00 0.00 C ATOM 365 O ALA A 21 39.187 18.179 5.457 1.00 0.00 O ATOM 366 CB ALA A 21 39.596 14.717 4.763 1.00 0.00 C ATOM 0 H ALA A 21 36.779 15.763 3.908 1.00 0.00 H new ATOM 0 HA ALA A 21 38.090 15.918 5.705 1.00 0.00 H new ATOM 0 HB1 ALA A 21 40.278 14.761 5.612 1.00 0.00 H new ATOM 0 HB2 ALA A 21 38.999 13.807 4.824 1.00 0.00 H new ATOM 0 HB3 ALA A 21 40.170 14.713 3.836 1.00 0.00 H new ATOM 372 N ALA A 22 40.563 17.219 3.958 1.00 0.00 N ATOM 373 CA ALA A 22 41.424 18.391 3.855 1.00 0.00 C ATOM 374 C ALA A 22 40.719 19.515 3.103 1.00 0.00 C ATOM 375 O ALA A 22 40.849 20.687 3.455 1.00 0.00 O ATOM 376 CB ALA A 22 42.715 18.019 3.140 1.00 0.00 C ATOM 0 H ALA A 22 40.844 16.432 3.374 1.00 0.00 H new ATOM 0 HA ALA A 22 41.655 18.742 4.861 1.00 0.00 H new ATOM 0 HB1 ALA A 22 43.356 18.898 3.065 1.00 0.00 H new ATOM 0 HB2 ALA A 22 43.231 17.241 3.702 1.00 0.00 H new ATOM 0 HB3 ALA A 22 42.484 17.652 2.140 1.00 0.00 H new ATOM 382 N LEU A 23 39.974 19.149 2.062 1.00 0.00 N ATOM 383 CA LEU A 23 39.253 20.138 1.263 1.00 0.00 C ATOM 384 C LEU A 23 38.012 20.627 2.010 1.00 0.00 C ATOM 385 O LEU A 23 36.960 20.847 1.409 1.00 0.00 O ATOM 386 CB LEU A 23 38.846 19.516 -0.086 1.00 0.00 C ATOM 387 CG LEU A 23 38.516 20.623 -1.123 1.00 0.00 C ATOM 388 CD1 LEU A 23 39.796 21.110 -1.822 1.00 0.00 C ATOM 389 CD2 LEU A 23 37.560 20.070 -2.186 1.00 0.00 C ATOM 0 H LEU A 23 39.854 18.184 1.754 1.00 0.00 H new ATOM 0 HA LEU A 23 39.907 20.992 1.084 1.00 0.00 H new ATOM 0 HB2 LEU A 23 39.654 18.888 -0.461 1.00 0.00 H new ATOM 0 HB3 LEU A 23 37.979 18.870 0.052 1.00 0.00 H new ATOM 0 HG LEU A 23 38.052 21.456 -0.595 1.00 0.00 H new ATOM 0 HD11 LEU A 23 39.543 21.886 -2.545 1.00 0.00 H new ATOM 0 HD12 LEU A 23 40.484 21.516 -1.080 1.00 0.00 H new ATOM 0 HD13 LEU A 23 40.270 20.274 -2.337 1.00 0.00 H new ATOM 0 HD21 LEU A 23 37.332 20.851 -2.911 1.00 0.00 H new ATOM 0 HD22 LEU A 23 38.029 19.228 -2.695 1.00 0.00 H new ATOM 0 HD23 LEU A 23 36.638 19.737 -1.709 1.00 0.00 H new ATOM 401 N ASP A 24 38.141 20.791 3.323 1.00 0.00 N ATOM 402 CA ASP A 24 37.024 21.253 4.138 1.00 0.00 C ATOM 403 C ASP A 24 37.491 21.581 5.552 1.00 0.00 C ATOM 404 O ASP A 24 37.018 22.537 6.167 1.00 0.00 O ATOM 405 CB ASP A 24 35.937 20.177 4.195 1.00 0.00 C ATOM 406 CG ASP A 24 34.671 20.759 4.829 1.00 0.00 C ATOM 407 OD1 ASP A 24 34.129 20.119 5.715 1.00 0.00 O ATOM 408 OD2 ASP A 24 34.267 21.833 4.417 1.00 0.00 O ATOM 0 H ASP A 24 39.001 20.612 3.842 1.00 0.00 H new ATOM 0 HA ASP A 24 36.617 22.156 3.683 1.00 0.00 H new ATOM 0 HB2 ASP A 24 35.719 19.813 3.191 1.00 0.00 H new ATOM 0 HB3 ASP A 24 36.287 19.323 4.775 1.00 0.00 H new ATOM 413 N HIS A 25 38.425 20.783 6.062 1.00 0.00 N ATOM 414 CA HIS A 25 38.951 20.999 7.405 1.00 0.00 C ATOM 415 C HIS A 25 37.816 21.043 8.424 1.00 0.00 C ATOM 416 O HIS A 25 37.084 22.029 8.512 1.00 0.00 O ATOM 417 CB HIS A 25 39.734 22.312 7.456 1.00 0.00 C ATOM 418 CG HIS A 25 40.416 22.439 8.791 1.00 0.00 C ATOM 419 ND1 HIS A 25 39.973 23.318 9.767 1.00 0.00 N ATOM 420 CD2 HIS A 25 41.510 21.805 9.326 1.00 0.00 C ATOM 421 CE1 HIS A 25 40.789 23.189 10.828 1.00 0.00 C ATOM 422 NE2 HIS A 25 41.744 22.281 10.613 1.00 0.00 N ATOM 0 H HIS A 25 38.830 19.987 5.570 1.00 0.00 H new ATOM 0 HA HIS A 25 39.615 20.171 7.651 1.00 0.00 H new ATOM 0 HB2 HIS A 25 40.472 22.339 6.655 1.00 0.00 H new ATOM 0 HB3 HIS A 25 39.061 23.155 7.298 1.00 0.00 H new ATOM 0 HD2 HIS A 25 42.099 21.052 8.825 1.00 0.00 H new ATOM 0 HE1 HIS A 25 40.684 23.752 11.744 1.00 0.00 H new ATOM 0 HE2 HIS A 25 42.485 21.997 11.254 1.00 0.00 H new ATOM 430 N LEU A 26 37.677 19.967 9.193 1.00 0.00 N ATOM 431 CA LEU A 26 36.627 19.894 10.204 1.00 0.00 C ATOM 432 C LEU A 26 36.878 20.921 11.305 1.00 0.00 C ATOM 433 O LEU A 26 38.015 21.330 11.538 1.00 0.00 O ATOM 434 CB LEU A 26 36.578 18.488 10.817 1.00 0.00 C ATOM 435 CG LEU A 26 36.596 17.423 9.712 1.00 0.00 C ATOM 436 CD1 LEU A 26 36.626 16.033 10.357 1.00 0.00 C ATOM 437 CD2 LEU A 26 35.341 17.554 8.832 1.00 0.00 C ATOM 0 H LEU A 26 38.272 19.141 9.137 1.00 0.00 H new ATOM 0 HA LEU A 26 35.672 20.111 9.724 1.00 0.00 H new ATOM 0 HB2 LEU A 26 37.429 18.345 11.483 1.00 0.00 H new ATOM 0 HB3 LEU A 26 35.678 18.379 11.422 1.00 0.00 H new ATOM 0 HG LEU A 26 37.480 17.563 9.090 1.00 0.00 H new ATOM 0 HD11 LEU A 26 36.639 15.271 9.578 1.00 0.00 H new ATOM 0 HD12 LEU A 26 37.520 15.937 10.973 1.00 0.00 H new ATOM 0 HD13 LEU A 26 35.741 15.901 10.979 1.00 0.00 H new ATOM 0 HD21 LEU A 26 35.363 16.794 8.051 1.00 0.00 H new ATOM 0 HD22 LEU A 26 34.451 17.418 9.446 1.00 0.00 H new ATOM 0 HD23 LEU A 26 35.319 18.543 8.375 1.00 0.00 H new TER 449 LEU A 26