USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 195 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+ 130:sc= 0.0109 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -107:sc= -2.47! (180deg=-5.08!) USER MOD Single : A 11 LYS NZ :NH3+ 158:sc= -0.0549 (180deg=-0.529) USER MOD Single : A 23 HIS : no HD1:sc= -0.442 X(o=-0.44,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 63.147 -2.101 6.532 1.00 0.00 N ATOM 2 CA GLY A 1 62.449 -0.871 6.855 1.00 0.00 C ATOM 3 C GLY A 1 61.230 -0.663 5.978 1.00 0.00 C ATOM 4 O GLY A 1 61.256 -0.956 4.783 1.00 0.00 O ATOM 0 H1 GLY A 1 64.160 -1.902 6.406 1.00 0.00 H new ATOM 0 H2 GLY A 1 63.022 -2.785 7.306 1.00 0.00 H new ATOM 0 H3 GLY A 1 62.760 -2.499 5.653 1.00 0.00 H new ATOM 0 HA2 GLY A 1 62.144 -0.891 7.901 1.00 0.00 H new ATOM 0 HA3 GLY A 1 63.129 -0.027 6.738 1.00 0.00 H new ATOM 10 N LYS A 2 60.156 -0.156 6.576 1.00 0.00 N ATOM 11 CA LYS A 2 58.924 0.087 5.836 1.00 0.00 C ATOM 12 C LYS A 2 57.975 0.963 6.648 1.00 0.00 C ATOM 13 O LYS A 2 56.756 0.804 6.576 1.00 0.00 O ATOM 14 CB LYS A 2 58.238 -1.240 5.506 1.00 0.00 C ATOM 15 CG LYS A 2 57.886 -1.973 6.804 1.00 0.00 C ATOM 16 CD LYS A 2 57.483 -3.420 6.494 1.00 0.00 C ATOM 17 CE LYS A 2 56.333 -3.447 5.477 1.00 0.00 C ATOM 18 NZ LYS A 2 56.882 -3.277 4.101 1.00 0.00 N ATOM 0 H LYS A 2 60.114 0.093 7.564 1.00 0.00 H new ATOM 0 HA LYS A 2 59.177 0.604 4.910 1.00 0.00 H new ATOM 0 HB2 LYS A 2 57.335 -1.059 4.922 1.00 0.00 H new ATOM 0 HB3 LYS A 2 58.895 -1.858 4.894 1.00 0.00 H new ATOM 0 HG2 LYS A 2 58.740 -1.961 7.481 1.00 0.00 H new ATOM 0 HG3 LYS A 2 57.069 -1.460 7.312 1.00 0.00 H new ATOM 0 HD2 LYS A 2 58.339 -3.967 6.099 1.00 0.00 H new ATOM 0 HD3 LYS A 2 57.178 -3.924 7.411 1.00 0.00 H new ATOM 0 HE2 LYS A 2 55.791 -4.390 5.550 1.00 0.00 H new ATOM 0 HE3 LYS A 2 55.620 -2.652 5.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 56.654 -2.325 3.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 57.915 -3.400 4.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 56.461 -3.988 3.469 1.00 0.00 H new ATOM 32 N GLY A 3 58.540 1.887 7.419 1.00 0.00 N ATOM 33 CA GLY A 3 57.736 2.778 8.236 1.00 0.00 C ATOM 34 C GLY A 3 56.733 3.415 7.584 1.00 0.00 C ATOM 35 O GLY A 3 55.634 3.659 8.091 1.00 0.00 O ATOM 0 H GLY A 3 59.547 2.035 7.493 1.00 0.00 H new ATOM 0 HA2 GLY A 3 57.306 2.203 9.056 1.00 0.00 H new ATOM 0 HA3 GLY A 3 58.391 3.527 8.681 1.00 0.00 H new ATOM 39 N ARG A 4 57.312 4.086 6.631 1.00 0.00 N ATOM 40 CA ARG A 4 56.633 5.119 6.160 1.00 0.00 C ATOM 41 C ARG A 4 55.313 4.703 5.564 1.00 0.00 C ATOM 42 O ARG A 4 54.461 5.514 5.217 1.00 0.00 O ATOM 43 CB ARG A 4 57.417 6.012 5.219 1.00 0.00 C ATOM 44 CG ARG A 4 58.732 6.432 5.879 1.00 0.00 C ATOM 45 CD ARG A 4 59.540 7.299 4.910 1.00 0.00 C ATOM 46 NE ARG A 4 58.883 8.629 4.769 1.00 0.00 N ATOM 47 CZ ARG A 4 58.950 9.497 5.742 1.00 0.00 C ATOM 48 NH1 ARG A 4 60.105 9.986 6.103 1.00 0.00 N ATOM 49 NH2 ARG A 4 57.861 9.875 6.354 1.00 0.00 N ATOM 0 H ARG A 4 58.225 3.899 6.215 1.00 0.00 H new ATOM 0 HA ARG A 4 56.429 5.738 7.034 1.00 0.00 H new ATOM 0 HB2 ARG A 4 57.619 5.485 4.287 1.00 0.00 H new ATOM 0 HB3 ARG A 4 56.829 6.894 4.965 1.00 0.00 H new ATOM 0 HG2 ARG A 4 58.530 6.986 6.796 1.00 0.00 H new ATOM 0 HG3 ARG A 4 59.307 5.550 6.160 1.00 0.00 H new ATOM 0 HD2 ARG A 4 60.559 7.422 5.278 1.00 0.00 H new ATOM 0 HD3 ARG A 4 59.609 6.810 3.938 1.00 0.00 H new ATOM 0 HE ARG A 4 58.381 8.861 3.912 1.00 0.00 H new ATOM 0 HH11 ARG A 4 60.956 9.690 5.625 1.00 0.00 H new ATOM 0 HH12 ARG A 4 60.157 10.664 6.863 1.00 0.00 H new ATOM 0 HH21 ARG A 4 56.959 9.492 6.072 1.00 0.00 H new ATOM 0 HH22 ARG A 4 57.912 10.553 7.114 1.00 0.00 H new ATOM 63 N TRP A 5 55.191 3.402 5.445 1.00 0.00 N ATOM 64 CA TRP A 5 53.982 2.789 4.893 1.00 0.00 C ATOM 65 C TRP A 5 52.740 3.516 5.425 1.00 0.00 C ATOM 66 O TRP A 5 51.684 3.518 4.793 1.00 0.00 O ATOM 67 CB TRP A 5 53.937 1.310 5.291 1.00 0.00 C ATOM 68 CG TRP A 5 52.635 0.688 4.874 1.00 0.00 C ATOM 69 CD1 TRP A 5 52.035 0.852 3.669 1.00 0.00 C ATOM 70 CD2 TRP A 5 51.772 -0.196 5.644 1.00 0.00 C ATOM 71 NE1 TRP A 5 50.855 0.127 3.652 1.00 0.00 N ATOM 72 CE2 TRP A 5 50.644 -0.537 4.843 1.00 0.00 C ATOM 73 CE3 TRP A 5 51.851 -0.735 6.954 1.00 0.00 C ATOM 74 CZ2 TRP A 5 49.630 -1.384 5.322 1.00 0.00 C ATOM 75 CZ3 TRP A 5 50.832 -1.589 7.441 1.00 0.00 C ATOM 76 CH2 TRP A 5 49.724 -1.911 6.626 1.00 0.00 C ATOM 0 H TRP A 5 55.912 2.736 5.721 1.00 0.00 H new ATOM 0 HA TRP A 5 53.996 2.869 3.806 1.00 0.00 H new ATOM 0 HB2 TRP A 5 54.766 0.777 4.825 1.00 0.00 H new ATOM 0 HB3 TRP A 5 54.063 1.214 6.370 1.00 0.00 H new ATOM 0 HD1 TRP A 5 52.416 1.451 2.855 1.00 0.00 H new ATOM 0 HE1 TRP A 5 50.219 0.089 2.856 1.00 0.00 H new ATOM 0 HE3 TRP A 5 52.694 -0.492 7.584 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 48.785 -1.629 4.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 50.902 -1.996 8.439 1.00 0.00 H new ATOM 0 HH2 TRP A 5 48.948 -2.561 7.002 1.00 0.00 H new ATOM 87 N LEU A 6 52.901 4.144 6.595 1.00 0.00 N ATOM 88 CA LEU A 6 51.822 4.899 7.234 1.00 0.00 C ATOM 89 C LEU A 6 51.956 6.389 6.898 1.00 0.00 C ATOM 90 O LEU A 6 50.958 7.101 6.805 1.00 0.00 O ATOM 91 CB LEU A 6 51.885 4.710 8.764 1.00 0.00 C ATOM 92 CG LEU A 6 51.299 3.345 9.196 1.00 0.00 C ATOM 93 CD1 LEU A 6 49.758 3.358 9.145 1.00 0.00 C ATOM 94 CD2 LEU A 6 51.840 2.221 8.299 1.00 0.00 C ATOM 0 H LEU A 6 53.775 4.143 7.120 1.00 0.00 H new ATOM 0 HA LEU A 6 50.866 4.530 6.863 1.00 0.00 H new ATOM 0 HB2 LEU A 6 52.920 4.784 9.098 1.00 0.00 H new ATOM 0 HB3 LEU A 6 51.334 5.514 9.253 1.00 0.00 H new ATOM 0 HG LEU A 6 51.607 3.162 10.225 1.00 0.00 H new ATOM 0 HD11 LEU A 6 49.376 2.385 9.454 1.00 0.00 H new ATOM 0 HD12 LEU A 6 49.378 4.127 9.817 1.00 0.00 H new ATOM 0 HD13 LEU A 6 49.429 3.571 8.128 1.00 0.00 H new ATOM 0 HD21 LEU A 6 51.418 1.267 8.616 1.00 0.00 H new ATOM 0 HD22 LEU A 6 51.560 2.415 7.264 1.00 0.00 H new ATOM 0 HD23 LEU A 6 52.926 2.182 8.380 1.00 0.00 H new ATOM 106 N GLU A 7 53.198 6.856 6.712 1.00 0.00 N ATOM 107 CA GLU A 7 53.443 8.261 6.381 1.00 0.00 C ATOM 108 C GLU A 7 53.457 8.453 4.868 1.00 0.00 C ATOM 109 O GLU A 7 54.314 9.153 4.330 1.00 0.00 O ATOM 110 CB GLU A 7 54.788 8.704 6.966 1.00 0.00 C ATOM 111 CG GLU A 7 54.685 8.790 8.493 1.00 0.00 C ATOM 112 CD GLU A 7 53.846 10.009 8.884 1.00 0.00 C ATOM 113 OE1 GLU A 7 54.249 11.112 8.553 1.00 0.00 O ATOM 114 OE2 GLU A 7 52.815 9.818 9.506 1.00 0.00 O ATOM 0 H GLU A 7 54.040 6.285 6.785 1.00 0.00 H new ATOM 0 HA GLU A 7 52.643 8.866 6.808 1.00 0.00 H new ATOM 0 HB2 GLU A 7 55.568 7.997 6.684 1.00 0.00 H new ATOM 0 HB3 GLU A 7 55.072 9.673 6.556 1.00 0.00 H new ATOM 0 HG2 GLU A 7 54.231 7.881 8.889 1.00 0.00 H new ATOM 0 HG3 GLU A 7 55.680 8.866 8.931 1.00 0.00 H new ATOM 121 N ARG A 8 52.501 7.821 4.184 1.00 0.00 N ATOM 122 CA ARG A 8 52.404 7.918 2.724 1.00 0.00 C ATOM 123 C ARG A 8 50.943 7.887 2.285 1.00 0.00 C ATOM 124 O ARG A 8 50.637 7.540 1.145 1.00 0.00 O ATOM 125 CB ARG A 8 53.154 6.752 2.071 1.00 0.00 C ATOM 126 CG ARG A 8 54.662 6.937 2.258 1.00 0.00 C ATOM 127 CD ARG A 8 55.410 5.825 1.519 1.00 0.00 C ATOM 128 NE ARG A 8 54.992 5.809 0.089 1.00 0.00 N ATOM 129 CZ ARG A 8 55.554 4.977 -0.745 1.00 0.00 C ATOM 130 NH1 ARG A 8 55.890 5.379 -1.941 1.00 0.00 N ATOM 131 NH2 ARG A 8 55.779 3.743 -0.384 1.00 0.00 N ATOM 0 H ARG A 8 51.784 7.238 4.615 1.00 0.00 H new ATOM 0 HA ARG A 8 52.851 8.861 2.410 1.00 0.00 H new ATOM 0 HB2 ARG A 8 52.836 5.809 2.515 1.00 0.00 H new ATOM 0 HB3 ARG A 8 52.913 6.702 1.009 1.00 0.00 H new ATOM 0 HG2 ARG A 8 54.969 7.911 1.878 1.00 0.00 H new ATOM 0 HG3 ARG A 8 54.913 6.915 3.319 1.00 0.00 H new ATOM 0 HD2 ARG A 8 56.486 5.985 1.593 1.00 0.00 H new ATOM 0 HD3 ARG A 8 55.199 4.861 1.981 1.00 0.00 H new ATOM 0 HE ARG A 8 54.267 6.448 -0.238 1.00 0.00 H new ATOM 0 HH11 ARG A 8 55.713 6.343 -2.223 1.00 0.00 H new ATOM 0 HH12 ARG A 8 56.329 4.729 -2.593 1.00 0.00 H new ATOM 0 HH21 ARG A 8 55.516 3.429 0.550 1.00 0.00 H new ATOM 0 HH22 ARG A 8 56.218 3.093 -1.036 1.00 0.00 H new ATOM 145 N ILE A 9 50.044 8.251 3.194 1.00 0.00 N ATOM 146 CA ILE A 9 48.620 8.257 2.879 1.00 0.00 C ATOM 147 C ILE A 9 48.364 9.041 1.590 1.00 0.00 C ATOM 148 O ILE A 9 48.692 10.223 1.486 1.00 0.00 O ATOM 149 CB ILE A 9 47.794 8.885 4.035 1.00 0.00 C ATOM 150 CG1 ILE A 9 48.523 10.140 4.583 1.00 0.00 C ATOM 151 CG2 ILE A 9 47.621 7.851 5.161 1.00 0.00 C ATOM 152 CD1 ILE A 9 47.516 11.104 5.223 1.00 0.00 C ATOM 0 H ILE A 9 50.273 8.543 4.144 1.00 0.00 H new ATOM 0 HA ILE A 9 48.305 7.222 2.745 1.00 0.00 H new ATOM 0 HB ILE A 9 46.814 9.180 3.659 1.00 0.00 H new ATOM 0 HG12 ILE A 9 49.270 9.843 5.319 1.00 0.00 H new ATOM 0 HG13 ILE A 9 49.054 10.642 3.775 1.00 0.00 H new ATOM 0 HG21 ILE A 9 47.042 8.291 5.973 1.00 0.00 H new ATOM 0 HG22 ILE A 9 47.098 6.976 4.774 1.00 0.00 H new ATOM 0 HG23 ILE A 9 48.601 7.553 5.535 1.00 0.00 H new ATOM 0 HD11 ILE A 9 48.042 11.980 5.603 1.00 0.00 H new ATOM 0 HD12 ILE A 9 46.785 11.415 4.477 1.00 0.00 H new ATOM 0 HD13 ILE A 9 47.004 10.603 6.045 1.00 0.00 H new ATOM 164 N GLY A 10 47.772 8.368 0.611 1.00 0.00 N ATOM 165 CA GLY A 10 47.471 8.999 -0.662 1.00 0.00 C ATOM 166 C GLY A 10 46.276 9.924 -0.556 1.00 0.00 C ATOM 167 O GLY A 10 46.069 10.789 -1.408 1.00 0.00 O ATOM 0 H GLY A 10 47.493 7.389 0.676 1.00 0.00 H new ATOM 0 HA2 GLY A 10 48.339 9.563 -1.004 1.00 0.00 H new ATOM 0 HA3 GLY A 10 47.273 8.232 -1.411 1.00 0.00 H new ATOM 171 N LYS A 11 45.487 9.739 0.499 1.00 0.00 N ATOM 172 CA LYS A 11 44.304 10.561 0.721 1.00 0.00 C ATOM 173 C LYS A 11 44.696 11.900 1.334 1.00 0.00 C ATOM 174 O LYS A 11 45.085 11.969 2.500 1.00 0.00 O ATOM 175 CB LYS A 11 43.342 9.837 1.666 1.00 0.00 C ATOM 176 CG LYS A 11 43.046 8.436 1.125 1.00 0.00 C ATOM 177 CD LYS A 11 42.065 7.727 2.060 1.00 0.00 C ATOM 178 CE LYS A 11 41.838 6.295 1.572 1.00 0.00 C ATOM 179 NZ LYS A 11 43.101 5.518 1.708 1.00 0.00 N ATOM 0 H LYS A 11 45.646 9.027 1.212 1.00 0.00 H new ATOM 0 HA LYS A 11 43.817 10.736 -0.238 1.00 0.00 H new ATOM 0 HB2 LYS A 11 43.778 9.768 2.662 1.00 0.00 H new ATOM 0 HB3 LYS A 11 42.416 10.404 1.762 1.00 0.00 H new ATOM 0 HG2 LYS A 11 42.625 8.503 0.122 1.00 0.00 H new ATOM 0 HG3 LYS A 11 43.969 7.862 1.046 1.00 0.00 H new ATOM 0 HD2 LYS A 11 42.458 7.718 3.077 1.00 0.00 H new ATOM 0 HD3 LYS A 11 41.119 8.267 2.088 1.00 0.00 H new ATOM 0 HE2 LYS A 11 41.044 5.824 2.151 1.00 0.00 H new ATOM 0 HE3 LYS A 11 41.513 6.301 0.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 42.882 4.502 1.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 43.717 5.712 0.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 43.587 5.797 2.584 1.00 0.00 H new ATOM 193 N ALA A 12 44.583 12.968 0.546 1.00 0.00 N ATOM 194 CA ALA A 12 44.921 14.303 1.033 1.00 0.00 C ATOM 195 C ALA A 12 43.745 14.877 1.807 1.00 0.00 C ATOM 196 O ALA A 12 43.725 16.061 2.145 1.00 0.00 O ATOM 197 CB ALA A 12 45.264 15.210 -0.137 1.00 0.00 C ATOM 0 H ALA A 12 44.263 12.936 -0.422 1.00 0.00 H new ATOM 0 HA ALA A 12 45.786 14.236 1.693 1.00 0.00 H new ATOM 0 HB1 ALA A 12 45.515 16.204 0.234 1.00 0.00 H new ATOM 0 HB2 ALA A 12 46.116 14.799 -0.678 1.00 0.00 H new ATOM 0 HB3 ALA A 12 44.407 15.279 -0.807 1.00 0.00 H new ATOM 203 N GLY A 13 42.763 14.025 2.081 1.00 0.00 N ATOM 204 CA GLY A 13 41.579 14.444 2.810 1.00 0.00 C ATOM 205 C GLY A 13 41.026 15.757 2.288 1.00 0.00 C ATOM 206 O GLY A 13 40.554 16.594 3.056 1.00 0.00 O ATOM 0 H GLY A 13 42.767 13.042 1.808 1.00 0.00 H new ATOM 0 HA2 GLY A 13 40.814 13.672 2.733 1.00 0.00 H new ATOM 0 HA3 GLY A 13 41.822 14.548 3.868 1.00 0.00 H new ATOM 210 N PHE A 14 41.089 15.933 0.970 1.00 0.00 N ATOM 211 CA PHE A 14 40.593 17.154 0.340 1.00 0.00 C ATOM 212 C PHE A 14 40.308 16.905 -1.138 1.00 0.00 C ATOM 213 O PHE A 14 39.154 16.903 -1.565 1.00 0.00 O ATOM 214 CB PHE A 14 41.630 18.272 0.484 1.00 0.00 C ATOM 215 CG PHE A 14 41.011 19.596 0.098 1.00 0.00 C ATOM 216 CD1 PHE A 14 41.127 20.073 -1.227 1.00 0.00 C ATOM 217 CD2 PHE A 14 40.317 20.358 1.063 1.00 0.00 C ATOM 218 CE1 PHE A 14 40.550 21.310 -1.585 1.00 0.00 C ATOM 219 CE2 PHE A 14 39.738 21.594 0.705 1.00 0.00 C ATOM 220 CZ PHE A 14 39.855 22.071 -0.619 1.00 0.00 C ATOM 0 H PHE A 14 41.477 15.249 0.320 1.00 0.00 H new ATOM 0 HA PHE A 14 39.669 17.454 0.834 1.00 0.00 H new ATOM 0 HB2 PHE A 14 41.992 18.315 1.511 1.00 0.00 H new ATOM 0 HB3 PHE A 14 42.492 18.065 -0.149 1.00 0.00 H new ATOM 0 HD1 PHE A 14 41.657 19.491 -1.966 1.00 0.00 H new ATOM 0 HD2 PHE A 14 40.229 19.994 2.076 1.00 0.00 H new ATOM 0 HE1 PHE A 14 40.640 21.675 -2.598 1.00 0.00 H new ATOM 0 HE2 PHE A 14 39.205 22.175 1.443 1.00 0.00 H new ATOM 0 HZ PHE A 14 39.413 23.018 -0.893 1.00 0.00 H new ATOM 230 N ILE A 15 41.371 16.690 -1.915 1.00 0.00 N ATOM 231 CA ILE A 15 41.234 16.432 -3.352 1.00 0.00 C ATOM 232 C ILE A 15 41.184 14.930 -3.607 1.00 0.00 C ATOM 233 O ILE A 15 41.821 14.407 -4.517 1.00 0.00 O ATOM 234 CB ILE A 15 42.407 17.089 -4.132 1.00 0.00 C ATOM 235 CG1 ILE A 15 42.055 17.190 -5.628 1.00 0.00 C ATOM 236 CG2 ILE A 15 43.723 16.293 -3.942 1.00 0.00 C ATOM 237 CD1 ILE A 15 43.221 17.826 -6.392 1.00 0.00 C ATOM 0 H ILE A 15 42.333 16.689 -1.576 1.00 0.00 H new ATOM 0 HA ILE A 15 40.303 16.874 -3.707 1.00 0.00 H new ATOM 0 HB ILE A 15 42.561 18.091 -3.733 1.00 0.00 H new ATOM 0 HG12 ILE A 15 41.843 16.199 -6.029 1.00 0.00 H new ATOM 0 HG13 ILE A 15 41.153 17.787 -5.760 1.00 0.00 H new ATOM 0 HG21 ILE A 15 44.525 16.777 -4.500 1.00 0.00 H new ATOM 0 HG22 ILE A 15 43.982 16.266 -2.884 1.00 0.00 H new ATOM 0 HG23 ILE A 15 43.589 15.275 -4.309 1.00 0.00 H new ATOM 0 HD11 ILE A 15 42.968 17.896 -7.450 1.00 0.00 H new ATOM 0 HD12 ILE A 15 43.413 18.824 -5.998 1.00 0.00 H new ATOM 0 HD13 ILE A 15 44.113 17.211 -6.272 1.00 0.00 H new ATOM 249 N ILE A 16 40.405 14.237 -2.780 1.00 0.00 N ATOM 250 CA ILE A 16 40.260 12.790 -2.901 1.00 0.00 C ATOM 251 C ILE A 16 38.835 12.366 -2.536 1.00 0.00 C ATOM 252 O ILE A 16 38.225 11.560 -3.239 1.00 0.00 O ATOM 253 CB ILE A 16 41.279 12.091 -1.986 1.00 0.00 C ATOM 254 CG1 ILE A 16 41.306 10.576 -2.267 1.00 0.00 C ATOM 255 CG2 ILE A 16 40.915 12.330 -0.519 1.00 0.00 C ATOM 256 CD1 ILE A 16 41.904 10.279 -3.660 1.00 0.00 C ATOM 0 H ILE A 16 39.866 14.653 -2.021 1.00 0.00 H new ATOM 0 HA ILE A 16 40.450 12.497 -3.934 1.00 0.00 H new ATOM 0 HB ILE A 16 42.266 12.507 -2.189 1.00 0.00 H new ATOM 0 HG12 ILE A 16 41.894 10.071 -1.500 1.00 0.00 H new ATOM 0 HG13 ILE A 16 40.294 10.174 -2.209 1.00 0.00 H new ATOM 0 HG21 ILE A 16 41.642 11.831 0.122 1.00 0.00 H new ATOM 0 HG22 ILE A 16 40.922 13.400 -0.312 1.00 0.00 H new ATOM 0 HG23 ILE A 16 39.921 11.929 -0.321 1.00 0.00 H new ATOM 0 HD11 ILE A 16 41.911 9.203 -3.831 1.00 0.00 H new ATOM 0 HD12 ILE A 16 41.300 10.765 -4.426 1.00 0.00 H new ATOM 0 HD13 ILE A 16 42.924 10.660 -3.707 1.00 0.00 H new ATOM 268 N ILE A 17 38.298 12.932 -1.453 1.00 0.00 N ATOM 269 CA ILE A 17 36.925 12.622 -1.034 1.00 0.00 C ATOM 270 C ILE A 17 35.964 13.581 -1.735 1.00 0.00 C ATOM 271 O ILE A 17 34.797 13.695 -1.362 1.00 0.00 O ATOM 272 CB ILE A 17 36.748 12.756 0.511 1.00 0.00 C ATOM 273 CG1 ILE A 17 37.650 13.876 1.044 1.00 0.00 C ATOM 274 CG2 ILE A 17 37.118 11.436 1.204 1.00 0.00 C ATOM 275 CD1 ILE A 17 37.337 15.193 0.324 1.00 0.00 C ATOM 0 H ILE A 17 38.784 13.600 -0.855 1.00 0.00 H new ATOM 0 HA ILE A 17 36.710 11.589 -1.308 1.00 0.00 H new ATOM 0 HB ILE A 17 35.705 12.994 0.722 1.00 0.00 H new ATOM 0 HG12 ILE A 17 37.500 13.995 2.117 1.00 0.00 H new ATOM 0 HG13 ILE A 17 38.697 13.612 0.896 1.00 0.00 H new ATOM 0 HG21 ILE A 17 36.990 11.542 2.281 1.00 0.00 H new ATOM 0 HG22 ILE A 17 36.470 10.639 0.839 1.00 0.00 H new ATOM 0 HG23 ILE A 17 38.157 11.188 0.984 1.00 0.00 H new ATOM 0 HD11 ILE A 17 37.983 15.981 0.710 1.00 0.00 H new ATOM 0 HD12 ILE A 17 37.510 15.073 -0.745 1.00 0.00 H new ATOM 0 HD13 ILE A 17 36.295 15.462 0.495 1.00 0.00 H new ATOM 287 N GLY A 18 36.474 14.271 -2.754 1.00 0.00 N ATOM 288 CA GLY A 18 35.673 15.221 -3.507 1.00 0.00 C ATOM 289 C GLY A 18 36.274 15.508 -4.870 1.00 0.00 C ATOM 290 O GLY A 18 35.578 15.468 -5.885 1.00 0.00 O ATOM 0 H GLY A 18 37.439 14.186 -3.073 1.00 0.00 H new ATOM 0 HA2 GLY A 18 34.664 14.828 -3.630 1.00 0.00 H new ATOM 0 HA3 GLY A 18 35.587 16.151 -2.944 1.00 0.00 H new ATOM 294 N GLY A 19 37.573 15.798 -4.896 1.00 0.00 N ATOM 295 CA GLY A 19 38.248 16.089 -6.147 1.00 0.00 C ATOM 296 C GLY A 19 38.333 14.870 -7.045 1.00 0.00 C ATOM 297 O GLY A 19 38.619 14.985 -8.237 1.00 0.00 O ATOM 0 H GLY A 19 38.170 15.836 -4.070 1.00 0.00 H new ATOM 0 HA2 GLY A 19 37.718 16.886 -6.668 1.00 0.00 H new ATOM 0 HA3 GLY A 19 39.253 16.457 -5.939 1.00 0.00 H new ATOM 301 N ALA A 20 38.087 13.697 -6.470 1.00 0.00 N ATOM 302 CA ALA A 20 38.142 12.455 -7.235 1.00 0.00 C ATOM 303 C ALA A 20 36.928 12.334 -8.151 1.00 0.00 C ATOM 304 O ALA A 20 36.995 11.702 -9.205 1.00 0.00 O ATOM 305 CB ALA A 20 38.193 11.268 -6.286 1.00 0.00 C ATOM 0 H ALA A 20 37.849 13.580 -5.485 1.00 0.00 H new ATOM 0 HA ALA A 20 39.041 12.465 -7.851 1.00 0.00 H new ATOM 0 HB1 ALA A 20 38.234 10.343 -6.862 1.00 0.00 H new ATOM 0 HB2 ALA A 20 39.080 11.343 -5.657 1.00 0.00 H new ATOM 0 HB3 ALA A 20 37.302 11.265 -5.658 1.00 0.00 H new ATOM 311 N LEU A 21 35.821 12.945 -7.741 1.00 0.00 N ATOM 312 CA LEU A 21 34.598 12.899 -8.535 1.00 0.00 C ATOM 313 C LEU A 21 34.866 13.423 -9.945 1.00 0.00 C ATOM 314 O LEU A 21 35.211 14.590 -10.128 1.00 0.00 O ATOM 315 CB LEU A 21 33.500 13.742 -7.858 1.00 0.00 C ATOM 316 CG LEU A 21 32.858 12.955 -6.706 1.00 0.00 C ATOM 317 CD1 LEU A 21 33.937 12.487 -5.722 1.00 0.00 C ATOM 318 CD2 LEU A 21 31.857 13.856 -5.977 1.00 0.00 C ATOM 0 H LEU A 21 35.745 13.473 -6.872 1.00 0.00 H new ATOM 0 HA LEU A 21 34.260 11.865 -8.603 1.00 0.00 H new ATOM 0 HB2 LEU A 21 33.927 14.671 -7.479 1.00 0.00 H new ATOM 0 HB3 LEU A 21 32.739 14.015 -8.589 1.00 0.00 H new ATOM 0 HG LEU A 21 32.345 12.082 -7.109 1.00 0.00 H new ATOM 0 HD11 LEU A 21 33.471 11.930 -4.909 1.00 0.00 H new ATOM 0 HD12 LEU A 21 34.649 11.845 -6.241 1.00 0.00 H new ATOM 0 HD13 LEU A 21 34.459 13.353 -5.316 1.00 0.00 H new ATOM 0 HD21 LEU A 21 31.398 13.302 -5.158 1.00 0.00 H new ATOM 0 HD22 LEU A 21 32.375 14.729 -5.579 1.00 0.00 H new ATOM 0 HD23 LEU A 21 31.084 14.180 -6.674 1.00 0.00 H new ATOM 330 N ASP A 22 34.707 12.551 -10.935 1.00 0.00 N ATOM 331 CA ASP A 22 34.934 12.937 -12.323 1.00 0.00 C ATOM 332 C ASP A 22 36.312 13.572 -12.485 1.00 0.00 C ATOM 333 O ASP A 22 36.535 14.372 -13.393 1.00 0.00 O ATOM 334 CB ASP A 22 33.857 13.924 -12.776 1.00 0.00 C ATOM 335 CG ASP A 22 32.476 13.370 -12.421 1.00 0.00 C ATOM 336 OD1 ASP A 22 32.211 13.204 -11.241 1.00 0.00 O ATOM 337 OD2 ASP A 22 31.706 13.122 -13.334 1.00 0.00 O ATOM 0 H ASP A 22 34.424 11.580 -10.804 1.00 0.00 H new ATOM 0 HA ASP A 22 34.885 12.041 -12.941 1.00 0.00 H new ATOM 0 HB2 ASP A 22 34.008 14.890 -12.294 1.00 0.00 H new ATOM 0 HB3 ASP A 22 33.929 14.089 -13.851 1.00 0.00 H new ATOM 342 N HIS A 23 37.232 13.211 -11.597 1.00 0.00 N ATOM 343 CA HIS A 23 38.586 13.751 -11.649 1.00 0.00 C ATOM 344 C HIS A 23 38.553 15.276 -11.678 1.00 0.00 C ATOM 345 O HIS A 23 39.162 15.903 -12.545 1.00 0.00 O ATOM 346 CB HIS A 23 39.308 13.229 -12.893 1.00 0.00 C ATOM 347 CG HIS A 23 40.761 13.617 -12.833 1.00 0.00 C ATOM 348 ND1 HIS A 23 41.459 13.679 -11.637 1.00 0.00 N ATOM 349 CD2 HIS A 23 41.659 13.963 -13.811 1.00 0.00 C ATOM 350 CE1 HIS A 23 42.721 14.050 -11.923 1.00 0.00 C ATOM 351 NE2 HIS A 23 42.897 14.236 -13.234 1.00 0.00 N ATOM 0 H HIS A 23 37.067 12.551 -10.837 1.00 0.00 H new ATOM 0 HA HIS A 23 39.122 13.428 -10.756 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.213 12.145 -12.953 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.848 13.640 -13.792 1.00 0.00 H new ATOM 0 HD2 HIS A 23 41.439 14.016 -14.867 1.00 0.00 H new ATOM 0 HE1 HIS A 23 43.496 14.181 -11.183 1.00 0.00 H new ATOM 0 HE2 HIS A 23 43.754 14.517 -13.710 1.00 0.00 H new ATOM 359 N LEU A 24 37.838 15.866 -10.725 1.00 0.00 N ATOM 360 CA LEU A 24 37.731 17.322 -10.649 1.00 0.00 C ATOM 361 C LEU A 24 39.014 17.915 -10.064 1.00 0.00 C ATOM 362 O LEU A 24 40.110 17.415 -10.312 1.00 0.00 O ATOM 363 CB LEU A 24 36.516 17.704 -9.779 1.00 0.00 C ATOM 364 CG LEU A 24 35.985 19.095 -10.166 1.00 0.00 C ATOM 365 CD1 LEU A 24 34.813 19.458 -9.249 1.00 0.00 C ATOM 366 CD2 LEU A 24 37.098 20.146 -10.024 1.00 0.00 C ATOM 0 H LEU A 24 37.327 15.364 -9.999 1.00 0.00 H new ATOM 0 HA LEU A 24 37.592 17.726 -11.652 1.00 0.00 H new ATOM 0 HB2 LEU A 24 35.727 16.961 -9.901 1.00 0.00 H new ATOM 0 HB3 LEU A 24 36.800 17.698 -8.727 1.00 0.00 H new ATOM 0 HG LEU A 24 35.650 19.077 -11.203 1.00 0.00 H new ATOM 0 HD11 LEU A 24 34.432 20.443 -9.518 1.00 0.00 H new ATOM 0 HD12 LEU A 24 34.020 18.719 -9.362 1.00 0.00 H new ATOM 0 HD13 LEU A 24 35.152 19.471 -8.213 1.00 0.00 H new ATOM 0 HD21 LEU A 24 36.710 21.126 -10.301 1.00 0.00 H new ATOM 0 HD22 LEU A 24 37.445 20.171 -8.991 1.00 0.00 H new ATOM 0 HD23 LEU A 24 37.929 19.886 -10.680 1.00 0.00 H new TER 378 LEU A 24