USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 231 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 146:sc= -0.0745 (180deg=-1.18) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0196 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0637) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc=-0.00375 K(o=-0.0038,f=-1.2) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.07) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.999 -3.737 -1.867 1.00 22.41 N ATOM 2 CA GLY A 1 0.926 -2.938 -1.305 1.00 21.32 C ATOM 3 C GLY A 1 1.019 -1.479 -1.705 1.00 30.23 C ATOM 4 O GLY A 1 0.087 -0.930 -2.294 1.00 5.24 O ATOM 0 H1 GLY A 1 1.891 -4.726 -1.564 1.00 22.41 H new ATOM 0 H2 GLY A 1 1.962 -3.687 -2.905 1.00 22.41 H new ATOM 0 H3 GLY A 1 2.914 -3.372 -1.535 1.00 22.41 H new ATOM 0 HA2 GLY A 1 -0.033 -3.341 -1.632 1.00 21.32 H new ATOM 0 HA3 GLY A 1 0.950 -3.016 -0.218 1.00 21.32 H new ATOM 8 N ILE A 2 2.144 -0.850 -1.383 1.00 41.23 N ATOM 9 CA ILE A 2 2.354 0.555 -1.713 1.00 21.54 C ATOM 10 C ILE A 2 2.235 0.791 -3.214 1.00 71.23 C ATOM 11 O ILE A 2 1.556 1.717 -3.656 1.00 32.23 O ATOM 12 CB ILE A 2 3.734 1.044 -1.235 1.00 50.52 C ATOM 13 CG1 ILE A 2 3.888 0.815 0.270 1.00 64.34 C ATOM 14 CG2 ILE A 2 3.920 2.516 -1.574 1.00 13.04 C ATOM 15 CD1 ILE A 2 2.852 1.538 1.101 1.00 43.31 C ATOM 0 H ILE A 2 2.924 -1.290 -0.894 1.00 41.23 H new ATOM 0 HA ILE A 2 1.578 1.120 -1.197 1.00 21.54 H new ATOM 0 HB ILE A 2 4.505 0.471 -1.751 1.00 50.52 H new ATOM 0 HG12 ILE A 2 3.825 -0.254 0.475 1.00 64.34 H new ATOM 0 HG13 ILE A 2 4.881 1.141 0.579 1.00 64.34 H new ATOM 0 HG21 ILE A 2 4.900 2.848 -1.230 1.00 13.04 H new ATOM 0 HG22 ILE A 2 3.849 2.653 -2.653 1.00 13.04 H new ATOM 0 HG23 ILE A 2 3.145 3.103 -1.082 1.00 13.04 H new ATOM 0 HD11 ILE A 2 3.023 1.330 2.157 1.00 43.31 H new ATOM 0 HD12 ILE A 2 2.929 2.611 0.926 1.00 43.31 H new ATOM 0 HD13 ILE A 2 1.856 1.195 0.820 1.00 43.31 H new ATOM 27 N GLY A 3 2.899 -0.055 -3.996 1.00 23.42 N ATOM 28 CA GLY A 3 2.854 0.077 -5.440 1.00 75.02 C ATOM 29 C GLY A 3 1.565 -0.460 -6.031 1.00 62.52 C ATOM 30 O GLY A 3 1.230 -0.165 -7.177 1.00 55.45 O ATOM 0 H GLY A 3 3.468 -0.830 -3.654 1.00 23.42 H new ATOM 0 HA2 GLY A 3 2.964 1.127 -5.709 1.00 75.02 H new ATOM 0 HA3 GLY A 3 3.700 -0.454 -5.877 1.00 75.02 H new ATOM 34 N ALA A 4 0.842 -1.254 -5.248 1.00 4.05 N ATOM 35 CA ALA A 4 -0.416 -1.834 -5.700 1.00 11.31 C ATOM 36 C ALA A 4 -1.539 -0.802 -5.667 1.00 63.24 C ATOM 37 O ALA A 4 -2.560 -0.960 -6.337 1.00 10.05 O ATOM 38 CB ALA A 4 -0.779 -3.039 -4.845 1.00 73.03 C ATOM 0 H ALA A 4 1.107 -1.510 -4.297 1.00 4.05 H new ATOM 0 HA ALA A 4 -0.287 -2.160 -6.732 1.00 11.31 H new ATOM 0 HB1 ALA A 4 -1.721 -3.462 -5.194 1.00 73.03 H new ATOM 0 HB2 ALA A 4 0.007 -3.790 -4.922 1.00 73.03 H new ATOM 0 HB3 ALA A 4 -0.884 -2.729 -3.805 1.00 73.03 H new ATOM 44 N VAL A 5 -1.343 0.254 -4.884 1.00 52.14 N ATOM 45 CA VAL A 5 -2.339 1.312 -4.765 1.00 53.10 C ATOM 46 C VAL A 5 -2.750 1.838 -6.136 1.00 24.21 C ATOM 47 O VAL A 5 -3.925 2.111 -6.382 1.00 52.00 O ATOM 48 CB VAL A 5 -1.814 2.484 -3.914 1.00 74.30 C ATOM 49 CG1 VAL A 5 -0.676 3.195 -4.629 1.00 25.22 C ATOM 50 CG2 VAL A 5 -2.941 3.454 -3.592 1.00 22.15 C ATOM 0 H VAL A 5 -0.504 0.400 -4.323 1.00 52.14 H new ATOM 0 HA VAL A 5 -3.207 0.875 -4.272 1.00 53.10 H new ATOM 0 HB VAL A 5 -1.429 2.085 -2.976 1.00 74.30 H new ATOM 0 HG11 VAL A 5 -0.318 4.020 -4.013 1.00 25.22 H new ATOM 0 HG12 VAL A 5 0.139 2.493 -4.804 1.00 25.22 H new ATOM 0 HG13 VAL A 5 -1.032 3.583 -5.583 1.00 25.22 H new ATOM 0 HG21 VAL A 5 -2.553 4.276 -2.990 1.00 22.15 H new ATOM 0 HG22 VAL A 5 -3.358 3.848 -4.519 1.00 22.15 H new ATOM 0 HG23 VAL A 5 -3.721 2.934 -3.036 1.00 22.15 H new ATOM 60 N LEU A 6 -1.774 1.977 -7.026 1.00 45.22 N ATOM 61 CA LEU A 6 -2.032 2.470 -8.375 1.00 15.14 C ATOM 62 C LEU A 6 -2.643 1.377 -9.246 1.00 41.10 C ATOM 63 O LEU A 6 -3.436 1.655 -10.146 1.00 10.44 O ATOM 64 CB LEU A 6 -0.738 2.981 -9.009 1.00 61.15 C ATOM 65 CG LEU A 6 0.458 2.030 -8.952 1.00 44.31 C ATOM 66 CD1 LEU A 6 1.057 1.841 -10.337 1.00 75.25 C ATOM 67 CD2 LEU A 6 1.509 2.553 -7.983 1.00 34.44 C ATOM 0 H LEU A 6 -0.796 1.755 -6.838 1.00 45.22 H new ATOM 0 HA LEU A 6 -2.743 3.293 -8.305 1.00 15.14 H new ATOM 0 HB2 LEU A 6 -0.938 3.219 -10.054 1.00 61.15 H new ATOM 0 HB3 LEU A 6 -0.459 3.913 -8.517 1.00 61.15 H new ATOM 0 HG LEU A 6 0.110 1.061 -8.593 1.00 44.31 H new ATOM 0 HD11 LEU A 6 1.907 1.161 -10.276 1.00 75.25 H new ATOM 0 HD12 LEU A 6 0.304 1.422 -11.005 1.00 75.25 H new ATOM 0 HD13 LEU A 6 1.390 2.804 -10.724 1.00 75.25 H new ATOM 0 HD21 LEU A 6 2.353 1.864 -7.955 1.00 34.44 H new ATOM 0 HD22 LEU A 6 1.852 3.534 -8.313 1.00 34.44 H new ATOM 0 HD23 LEU A 6 1.076 2.637 -6.986 1.00 34.44 H new ATOM 79 N LYS A 7 -2.269 0.132 -8.972 1.00 75.31 N ATOM 80 CA LYS A 7 -2.782 -1.005 -9.728 1.00 20.02 C ATOM 81 C LYS A 7 -4.259 -1.238 -9.426 1.00 1.21 C ATOM 82 O LYS A 7 -5.082 -1.333 -10.337 1.00 4.01 O ATOM 83 CB LYS A 7 -1.979 -2.266 -9.400 1.00 3.31 C ATOM 84 CG LYS A 7 -0.688 -2.387 -10.191 1.00 61.42 C ATOM 85 CD LYS A 7 0.497 -1.841 -9.413 1.00 10.41 C ATOM 86 CE LYS A 7 1.787 -1.952 -10.211 1.00 1.32 C ATOM 87 NZ LYS A 7 1.663 -1.325 -11.556 1.00 2.22 N ATOM 0 H LYS A 7 -1.612 -0.116 -8.232 1.00 75.31 H new ATOM 0 HA LYS A 7 -2.677 -0.780 -10.789 1.00 20.02 H new ATOM 0 HB2 LYS A 7 -1.745 -2.271 -8.335 1.00 3.31 H new ATOM 0 HB3 LYS A 7 -2.598 -3.142 -9.594 1.00 3.31 H new ATOM 0 HG2 LYS A 7 -0.510 -3.433 -10.440 1.00 61.42 H new ATOM 0 HG3 LYS A 7 -0.786 -1.847 -11.133 1.00 61.42 H new ATOM 0 HD2 LYS A 7 0.315 -0.797 -9.156 1.00 10.41 H new ATOM 0 HD3 LYS A 7 0.600 -2.386 -8.475 1.00 10.41 H new ATOM 0 HE2 LYS A 7 2.597 -1.473 -9.660 1.00 1.32 H new ATOM 0 HE3 LYS A 7 2.055 -3.002 -10.323 1.00 1.32 H new ATOM 0 HZ1 LYS A 7 2.574 -0.902 -11.827 1.00 2.22 H new ATOM 0 HZ2 LYS A 7 1.397 -2.049 -12.253 1.00 2.22 H new ATOM 0 HZ3 LYS A 7 0.932 -0.586 -11.528 1.00 2.22 H new ATOM 101 N VAL A 8 -4.589 -1.327 -8.141 1.00 61.14 N ATOM 102 CA VAL A 8 -5.967 -1.546 -7.720 1.00 13.15 C ATOM 103 C VAL A 8 -6.911 -0.552 -8.388 1.00 22.22 C ATOM 104 O VAL A 8 -8.095 -0.833 -8.575 1.00 73.40 O ATOM 105 CB VAL A 8 -6.112 -1.426 -6.191 1.00 31.22 C ATOM 106 CG1 VAL A 8 -5.335 -2.532 -5.492 1.00 53.15 C ATOM 107 CG2 VAL A 8 -5.648 -0.057 -5.718 1.00 14.23 C ATOM 0 H VAL A 8 -3.921 -1.251 -7.374 1.00 61.14 H new ATOM 0 HA VAL A 8 -6.234 -2.558 -8.025 1.00 13.15 H new ATOM 0 HB VAL A 8 -7.165 -1.536 -5.934 1.00 31.22 H new ATOM 0 HG11 VAL A 8 -5.449 -2.431 -4.413 1.00 53.15 H new ATOM 0 HG12 VAL A 8 -5.719 -3.502 -5.808 1.00 53.15 H new ATOM 0 HG13 VAL A 8 -4.280 -2.457 -5.754 1.00 53.15 H new ATOM 0 HG21 VAL A 8 -5.757 0.010 -4.636 1.00 14.23 H new ATOM 0 HG22 VAL A 8 -4.601 0.085 -5.986 1.00 14.23 H new ATOM 0 HG23 VAL A 8 -6.252 0.716 -6.193 1.00 14.23 H new ATOM 117 N LEU A 9 -6.379 0.611 -8.746 1.00 43.02 N ATOM 118 CA LEU A 9 -7.173 1.648 -9.395 1.00 51.31 C ATOM 119 C LEU A 9 -7.893 1.096 -10.621 1.00 70.31 C ATOM 120 O LEU A 9 -9.022 1.486 -10.921 1.00 1.21 O ATOM 121 CB LEU A 9 -6.281 2.823 -9.800 1.00 11.22 C ATOM 122 CG LEU A 9 -5.395 3.404 -8.697 1.00 53.32 C ATOM 123 CD1 LEU A 9 -4.736 4.692 -9.166 1.00 25.03 C ATOM 124 CD2 LEU A 9 -6.208 3.648 -7.434 1.00 4.23 C ATOM 0 H LEU A 9 -5.401 0.860 -8.598 1.00 43.02 H new ATOM 0 HA LEU A 9 -7.921 1.996 -8.683 1.00 51.31 H new ATOM 0 HB2 LEU A 9 -5.641 2.501 -10.621 1.00 11.22 H new ATOM 0 HB3 LEU A 9 -6.917 3.620 -10.185 1.00 11.22 H new ATOM 0 HG LEU A 9 -4.612 2.682 -8.467 1.00 53.32 H new ATOM 0 HD11 LEU A 9 -4.109 5.091 -8.369 1.00 25.03 H new ATOM 0 HD12 LEU A 9 -4.121 4.488 -10.043 1.00 25.03 H new ATOM 0 HD13 LEU A 9 -5.504 5.421 -9.423 1.00 25.03 H new ATOM 0 HD21 LEU A 9 -5.562 4.061 -6.660 1.00 4.23 H new ATOM 0 HD22 LEU A 9 -7.012 4.351 -7.649 1.00 4.23 H new ATOM 0 HD23 LEU A 9 -6.633 2.706 -7.087 1.00 4.23 H new ATOM 136 N THR A 10 -7.233 0.182 -11.327 1.00 14.22 N ATOM 137 CA THR A 10 -7.810 -0.425 -12.519 1.00 71.34 C ATOM 138 C THR A 10 -8.569 -1.701 -12.174 1.00 71.42 C ATOM 139 O THR A 10 -9.580 -2.024 -12.799 1.00 50.13 O ATOM 140 CB THR A 10 -6.726 -0.753 -13.563 1.00 41.24 C ATOM 141 OG1 THR A 10 -5.741 0.286 -13.589 1.00 25.12 O ATOM 142 CG2 THR A 10 -7.338 -0.912 -14.947 1.00 64.40 C ATOM 0 H THR A 10 -6.299 -0.153 -11.093 1.00 14.22 H new ATOM 0 HA THR A 10 -8.502 0.304 -12.941 1.00 71.34 H new ATOM 0 HB THR A 10 -6.254 -1.694 -13.281 1.00 41.24 H new ATOM 0 HG1 THR A 10 -5.054 0.069 -14.254 1.00 25.12 H new ATOM 0 HG21 THR A 10 -6.553 -1.143 -15.667 1.00 64.40 H new ATOM 0 HG22 THR A 10 -8.067 -1.722 -14.932 1.00 64.40 H new ATOM 0 HG23 THR A 10 -7.833 0.016 -15.235 1.00 64.40 H new ATOM 150 N THR A 11 -8.076 -2.426 -11.174 1.00 52.41 N ATOM 151 CA THR A 11 -8.708 -3.667 -10.746 1.00 22.31 C ATOM 152 C THR A 11 -10.061 -3.400 -10.097 1.00 30.42 C ATOM 153 O THR A 11 -10.916 -4.283 -10.035 1.00 63.01 O ATOM 154 CB THR A 11 -7.817 -4.437 -9.752 1.00 54.12 C ATOM 155 OG1 THR A 11 -6.436 -4.183 -10.033 1.00 55.14 O ATOM 156 CG2 THR A 11 -8.089 -5.932 -9.828 1.00 1.21 C ATOM 0 H THR A 11 -7.241 -2.174 -10.646 1.00 52.41 H new ATOM 0 HA THR A 11 -8.851 -4.274 -11.640 1.00 22.31 H new ATOM 0 HB THR A 11 -8.051 -4.092 -8.745 1.00 54.12 H new ATOM 0 HG1 THR A 11 -5.877 -4.675 -9.396 1.00 55.14 H new ATOM 0 HG21 THR A 11 -7.449 -6.455 -9.118 1.00 1.21 H new ATOM 0 HG22 THR A 11 -9.134 -6.125 -9.585 1.00 1.21 H new ATOM 0 HG23 THR A 11 -7.880 -6.289 -10.836 1.00 1.21 H new ATOM 164 N GLY A 12 -10.250 -2.176 -9.614 1.00 5.12 N ATOM 165 CA GLY A 12 -11.502 -1.815 -8.976 1.00 10.21 C ATOM 166 C GLY A 12 -12.631 -1.640 -9.972 1.00 61.24 C ATOM 167 O GLY A 12 -13.806 -1.707 -9.609 1.00 1.42 O ATOM 0 H GLY A 12 -9.558 -1.428 -9.653 1.00 5.12 H new ATOM 0 HA2 GLY A 12 -11.774 -2.586 -8.255 1.00 10.21 H new ATOM 0 HA3 GLY A 12 -11.368 -0.889 -8.417 1.00 10.21 H new ATOM 171 N LEU A 13 -12.276 -1.415 -11.232 1.00 41.44 N ATOM 172 CA LEU A 13 -13.268 -1.228 -12.285 1.00 54.02 C ATOM 173 C LEU A 13 -14.087 -2.498 -12.494 1.00 24.33 C ATOM 174 O LEU A 13 -15.312 -2.504 -12.371 1.00 64.12 O ATOM 175 CB LEU A 13 -12.584 -0.828 -13.593 1.00 61.15 C ATOM 176 CG LEU A 13 -13.282 -1.272 -14.879 1.00 60.33 C ATOM 177 CD1 LEU A 13 -14.663 -0.644 -14.982 1.00 1.45 C ATOM 178 CD2 LEU A 13 -12.439 -0.914 -16.095 1.00 15.12 C ATOM 0 H LEU A 13 -11.308 -1.358 -11.550 1.00 41.44 H new ATOM 0 HA LEU A 13 -13.942 -0.429 -11.976 1.00 54.02 H new ATOM 0 HB2 LEU A 13 -12.488 0.258 -13.612 1.00 61.15 H new ATOM 0 HB3 LEU A 13 -11.574 -1.238 -13.592 1.00 61.15 H new ATOM 0 HG LEU A 13 -13.400 -2.355 -14.850 1.00 60.33 H new ATOM 0 HD11 LEU A 13 -15.144 -0.972 -15.904 1.00 1.45 H new ATOM 0 HD12 LEU A 13 -15.267 -0.951 -14.128 1.00 1.45 H new ATOM 0 HD13 LEU A 13 -14.569 0.442 -14.988 1.00 1.45 H new ATOM 0 HD21 LEU A 13 -12.951 -1.238 -17.001 1.00 15.12 H new ATOM 0 HD22 LEU A 13 -12.289 0.165 -16.129 1.00 15.12 H new ATOM 0 HD23 LEU A 13 -11.472 -1.413 -16.027 1.00 15.12 H new ATOM 190 N PRO A 14 -13.395 -3.602 -12.814 1.00 50.14 N ATOM 191 CA PRO A 14 -14.037 -4.900 -13.044 1.00 11.43 C ATOM 192 C PRO A 14 -14.597 -5.504 -11.761 1.00 24.44 C ATOM 193 O PRO A 14 -15.535 -6.300 -11.796 1.00 10.30 O ATOM 194 CB PRO A 14 -12.900 -5.766 -13.592 1.00 13.12 C ATOM 195 CG PRO A 14 -11.658 -5.144 -13.055 1.00 25.34 C ATOM 196 CD PRO A 14 -11.933 -3.668 -12.977 1.00 70.02 C ATOM 0 HA PRO A 14 -14.891 -4.820 -13.716 1.00 11.43 H new ATOM 0 HB2 PRO A 14 -12.998 -6.801 -13.265 1.00 13.12 H new ATOM 0 HB3 PRO A 14 -12.899 -5.775 -14.682 1.00 13.12 H new ATOM 0 HG2 PRO A 14 -11.413 -5.548 -12.073 1.00 25.34 H new ATOM 0 HG3 PRO A 14 -10.807 -5.348 -13.705 1.00 25.34 H new ATOM 0 HD2 PRO A 14 -11.414 -3.206 -12.137 1.00 70.02 H new ATOM 0 HD3 PRO A 14 -11.605 -3.150 -13.878 1.00 70.02 H new ATOM 204 N ALA A 15 -14.015 -5.122 -10.629 1.00 4.23 N ATOM 205 CA ALA A 15 -14.457 -5.625 -9.334 1.00 52.22 C ATOM 206 C ALA A 15 -15.653 -4.832 -8.817 1.00 70.31 C ATOM 207 O ALA A 15 -16.472 -5.350 -8.056 1.00 5.22 O ATOM 208 CB ALA A 15 -13.315 -5.576 -8.330 1.00 40.43 C ATOM 0 H ALA A 15 -13.236 -4.465 -10.583 1.00 4.23 H new ATOM 0 HA ALA A 15 -14.769 -6.662 -9.462 1.00 52.22 H new ATOM 0 HB1 ALA A 15 -13.660 -5.955 -7.368 1.00 40.43 H new ATOM 0 HB2 ALA A 15 -12.490 -6.192 -8.687 1.00 40.43 H new ATOM 0 HB3 ALA A 15 -12.976 -4.546 -8.214 1.00 40.43 H new ATOM 214 N LEU A 16 -15.748 -3.575 -9.234 1.00 12.40 N ATOM 215 CA LEU A 16 -16.845 -2.710 -8.812 1.00 44.31 C ATOM 216 C LEU A 16 -18.189 -3.283 -9.249 1.00 11.45 C ATOM 217 O LEU A 16 -19.048 -3.578 -8.417 1.00 54.52 O ATOM 218 CB LEU A 16 -16.664 -1.305 -9.391 1.00 21.23 C ATOM 219 CG LEU A 16 -17.859 -0.362 -9.248 1.00 42.24 C ATOM 220 CD1 LEU A 16 -17.419 0.973 -8.666 1.00 70.42 C ATOM 221 CD2 LEU A 16 -18.542 -0.160 -10.593 1.00 40.11 C ATOM 0 H LEU A 16 -15.079 -3.131 -9.864 1.00 12.40 H new ATOM 0 HA LEU A 16 -16.832 -2.653 -7.724 1.00 44.31 H new ATOM 0 HB2 LEU A 16 -15.802 -0.843 -8.909 1.00 21.23 H new ATOM 0 HB3 LEU A 16 -16.425 -1.398 -10.450 1.00 21.23 H new ATOM 0 HG LEU A 16 -18.576 -0.815 -8.563 1.00 42.24 H new ATOM 0 HD11 LEU A 16 -18.283 1.631 -8.572 1.00 70.42 H new ATOM 0 HD12 LEU A 16 -16.975 0.813 -7.683 1.00 70.42 H new ATOM 0 HD13 LEU A 16 -16.683 1.433 -9.326 1.00 70.42 H new ATOM 0 HD21 LEU A 16 -19.390 0.514 -10.473 1.00 40.11 H new ATOM 0 HD22 LEU A 16 -17.833 0.271 -11.300 1.00 40.11 H new ATOM 0 HD23 LEU A 16 -18.892 -1.120 -10.971 1.00 40.11 H new ATOM 233 N ILE A 17 -18.363 -3.439 -10.556 1.00 71.44 N ATOM 234 CA ILE A 17 -19.602 -3.980 -11.102 1.00 64.34 C ATOM 235 C ILE A 17 -19.746 -5.462 -10.774 1.00 32.43 C ATOM 236 O ILE A 17 -20.858 -5.975 -10.646 1.00 10.24 O ATOM 237 CB ILE A 17 -19.672 -3.796 -12.630 1.00 4.42 C ATOM 238 CG1 ILE A 17 -18.780 -4.822 -13.331 1.00 22.40 C ATOM 239 CG2 ILE A 17 -19.261 -2.381 -13.012 1.00 33.25 C ATOM 240 CD1 ILE A 17 -17.301 -4.538 -13.186 1.00 13.05 C ATOM 0 H ILE A 17 -17.662 -3.199 -11.257 1.00 71.44 H new ATOM 0 HA ILE A 17 -20.419 -3.426 -10.639 1.00 64.34 H new ATOM 0 HB ILE A 17 -20.701 -3.956 -12.953 1.00 4.42 H new ATOM 0 HG12 ILE A 17 -18.993 -5.812 -12.927 1.00 22.40 H new ATOM 0 HG13 ILE A 17 -19.034 -4.848 -14.391 1.00 22.40 H new ATOM 0 HG21 ILE A 17 -19.315 -2.266 -14.095 1.00 33.25 H new ATOM 0 HG22 ILE A 17 -19.933 -1.666 -12.537 1.00 33.25 H new ATOM 0 HG23 ILE A 17 -18.240 -2.196 -12.678 1.00 33.25 H new ATOM 0 HD11 ILE A 17 -16.730 -5.306 -13.708 1.00 13.05 H new ATOM 0 HD12 ILE A 17 -17.074 -3.562 -13.616 1.00 13.05 H new ATOM 0 HD13 ILE A 17 -17.032 -4.541 -12.130 1.00 13.05 H new ATOM 252 N SER A 18 -18.614 -6.146 -10.637 1.00 13.33 N ATOM 253 CA SER A 18 -18.614 -7.570 -10.325 1.00 33.15 C ATOM 254 C SER A 18 -19.277 -7.830 -8.975 1.00 73.53 C ATOM 255 O SER A 18 -19.952 -8.843 -8.789 1.00 14.35 O ATOM 256 CB SER A 18 -17.184 -8.112 -10.315 1.00 45.24 C ATOM 257 OG SER A 18 -17.135 -9.413 -9.757 1.00 65.31 O ATOM 0 H SER A 18 -17.685 -5.736 -10.737 1.00 13.33 H new ATOM 0 HA SER A 18 -19.185 -8.086 -11.097 1.00 33.15 H new ATOM 0 HB2 SER A 18 -16.793 -8.134 -11.332 1.00 45.24 H new ATOM 0 HB3 SER A 18 -16.542 -7.443 -9.742 1.00 45.24 H new ATOM 0 HG SER A 18 -16.210 -9.737 -9.764 1.00 65.31 H new ATOM 263 N TRP A 19 -19.079 -6.910 -8.039 1.00 13.11 N ATOM 264 CA TRP A 19 -19.658 -7.039 -6.706 1.00 64.01 C ATOM 265 C TRP A 19 -21.179 -6.966 -6.764 1.00 35.43 C ATOM 266 O TRP A 19 -21.872 -7.815 -6.201 1.00 21.10 O ATOM 267 CB TRP A 19 -19.117 -5.944 -5.785 1.00 21.21 C ATOM 268 CG TRP A 19 -19.353 -6.221 -4.331 1.00 21.20 C ATOM 269 CD1 TRP A 19 -18.437 -6.670 -3.423 1.00 2.21 C ATOM 270 CD2 TRP A 19 -20.586 -6.069 -3.619 1.00 24.42 C ATOM 271 NE1 TRP A 19 -19.026 -6.806 -2.189 1.00 21.10 N ATOM 272 CE2 TRP A 19 -20.343 -6.443 -2.282 1.00 74.34 C ATOM 273 CE3 TRP A 19 -21.870 -5.652 -3.979 1.00 63.22 C ATOM 274 CZ2 TRP A 19 -21.339 -6.413 -1.309 1.00 44.22 C ATOM 275 CZ3 TRP A 19 -22.856 -5.623 -3.012 1.00 54.22 C ATOM 276 CH2 TRP A 19 -22.587 -6.000 -1.690 1.00 24.30 C ATOM 0 H TRP A 19 -18.522 -6.067 -8.177 1.00 13.11 H new ATOM 0 HA TRP A 19 -19.375 -8.013 -6.306 1.00 64.01 H new ATOM 0 HB2 TRP A 19 -18.047 -5.831 -5.957 1.00 21.21 H new ATOM 0 HB3 TRP A 19 -19.584 -4.995 -6.047 1.00 21.21 H new ATOM 0 HD1 TRP A 19 -17.402 -6.886 -3.643 1.00 2.21 H new ATOM 0 HE1 TRP A 19 -18.558 -7.126 -1.341 1.00 21.10 H new ATOM 0 HE3 TRP A 19 -22.088 -5.358 -4.995 1.00 63.22 H new ATOM 0 HZ2 TRP A 19 -21.134 -6.705 -0.290 1.00 44.22 H new ATOM 0 HZ3 TRP A 19 -23.852 -5.304 -3.280 1.00 54.22 H new ATOM 0 HH2 TRP A 19 -23.380 -5.964 -0.957 1.00 24.30 H new ATOM 287 N ILE A 20 -21.694 -5.949 -7.446 1.00 64.14 N ATOM 288 CA ILE A 20 -23.134 -5.768 -7.578 1.00 1.03 C ATOM 289 C ILE A 20 -23.742 -6.836 -8.480 1.00 33.21 C ATOM 290 O ILE A 20 -24.877 -7.266 -8.274 1.00 34.33 O ATOM 291 CB ILE A 20 -23.477 -4.377 -8.144 1.00 32.42 C ATOM 292 CG1 ILE A 20 -24.994 -4.210 -8.261 1.00 24.53 C ATOM 293 CG2 ILE A 20 -22.811 -4.177 -9.497 1.00 21.22 C ATOM 294 CD1 ILE A 20 -25.718 -4.331 -6.939 1.00 15.15 C ATOM 0 H ILE A 20 -21.135 -5.237 -7.916 1.00 64.14 H new ATOM 0 HA ILE A 20 -23.556 -5.858 -6.577 1.00 1.03 H new ATOM 0 HB ILE A 20 -23.098 -3.619 -7.459 1.00 32.42 H new ATOM 0 HG12 ILE A 20 -25.212 -3.235 -8.697 1.00 24.53 H new ATOM 0 HG13 ILE A 20 -25.382 -4.961 -8.949 1.00 24.53 H new ATOM 0 HG21 ILE A 20 -23.063 -3.190 -9.884 1.00 21.22 H new ATOM 0 HG22 ILE A 20 -21.730 -4.258 -9.386 1.00 21.22 H new ATOM 0 HG23 ILE A 20 -23.163 -4.940 -10.192 1.00 21.22 H new ATOM 0 HD11 ILE A 20 -26.789 -4.202 -7.097 1.00 15.15 H new ATOM 0 HD12 ILE A 20 -25.531 -5.315 -6.510 1.00 15.15 H new ATOM 0 HD13 ILE A 20 -25.357 -3.563 -6.255 1.00 15.15 H new ATOM 306 N LYS A 21 -22.979 -7.262 -9.481 1.00 31.45 N ATOM 307 CA LYS A 21 -23.440 -8.283 -10.414 1.00 31.30 C ATOM 308 C LYS A 21 -23.751 -9.587 -9.685 1.00 42.40 C ATOM 309 O LYS A 21 -24.865 -10.104 -9.766 1.00 40.14 O ATOM 310 CB LYS A 21 -22.385 -8.530 -11.494 1.00 43.23 C ATOM 311 CG LYS A 21 -22.518 -7.610 -12.696 1.00 22.22 C ATOM 312 CD LYS A 21 -21.274 -7.648 -13.567 1.00 44.43 C ATOM 313 CE LYS A 21 -21.421 -6.753 -14.788 1.00 52.14 C ATOM 314 NZ LYS A 21 -22.415 -7.295 -15.756 1.00 44.13 N ATOM 0 H LYS A 21 -22.038 -6.916 -9.667 1.00 31.45 H new ATOM 0 HA LYS A 21 -24.355 -7.923 -10.884 1.00 31.30 H new ATOM 0 HB2 LYS A 21 -21.394 -8.403 -11.058 1.00 43.23 H new ATOM 0 HB3 LYS A 21 -22.456 -9.565 -11.829 1.00 43.23 H new ATOM 0 HG2 LYS A 21 -23.386 -7.904 -13.286 1.00 22.22 H new ATOM 0 HG3 LYS A 21 -22.695 -6.589 -12.356 1.00 22.22 H new ATOM 0 HD2 LYS A 21 -20.410 -7.330 -12.983 1.00 44.43 H new ATOM 0 HD3 LYS A 21 -21.083 -8.673 -13.886 1.00 44.43 H new ATOM 0 HE2 LYS A 21 -21.728 -5.756 -14.473 1.00 52.14 H new ATOM 0 HE3 LYS A 21 -20.454 -6.648 -15.280 1.00 52.14 H new ATOM 0 HZ1 LYS A 21 -22.389 -6.734 -16.631 1.00 44.13 H new ATOM 0 HZ2 LYS A 21 -22.184 -8.286 -15.973 1.00 44.13 H new ATOM 0 HZ3 LYS A 21 -23.367 -7.244 -15.341 1.00 44.13 H new ATOM 328 N ARG A 22 -22.759 -10.111 -8.972 1.00 74.42 N ATOM 329 CA ARG A 22 -22.928 -11.354 -8.229 1.00 23.23 C ATOM 330 C ARG A 22 -24.113 -11.259 -7.272 1.00 63.21 C ATOM 331 O ARG A 22 -24.734 -12.267 -6.934 1.00 2.05 O ATOM 332 CB ARG A 22 -21.654 -11.683 -7.448 1.00 43.03 C ATOM 333 CG ARG A 22 -21.292 -10.639 -6.405 1.00 11.33 C ATOM 334 CD ARG A 22 -20.304 -11.187 -5.387 1.00 41.11 C ATOM 335 NE ARG A 22 -20.233 -10.355 -4.189 1.00 54.52 N ATOM 336 CZ ARG A 22 -19.354 -10.546 -3.212 1.00 52.00 C ATOM 337 NH1 ARG A 22 -18.476 -11.536 -3.291 1.00 4.22 N ATOM 338 NH2 ARG A 22 -19.352 -9.746 -2.153 1.00 54.04 N ATOM 0 H ARG A 22 -21.831 -9.695 -8.893 1.00 74.42 H new ATOM 0 HA ARG A 22 -23.124 -12.152 -8.945 1.00 23.23 H new ATOM 0 HB2 ARG A 22 -21.779 -12.648 -6.956 1.00 43.03 H new ATOM 0 HB3 ARG A 22 -20.825 -11.787 -8.148 1.00 43.03 H new ATOM 0 HG2 ARG A 22 -20.863 -9.766 -6.896 1.00 11.33 H new ATOM 0 HG3 ARG A 22 -22.195 -10.305 -5.894 1.00 11.33 H new ATOM 0 HD2 ARG A 22 -20.595 -12.200 -5.108 1.00 41.11 H new ATOM 0 HD3 ARG A 22 -19.315 -11.253 -5.841 1.00 41.11 H new ATOM 0 HE ARG A 22 -20.895 -9.585 -4.098 1.00 54.52 H new ATOM 0 HH11 ARG A 22 -18.475 -12.153 -4.103 1.00 4.22 H new ATOM 0 HH12 ARG A 22 -17.802 -11.681 -2.539 1.00 4.22 H new ATOM 0 HH21 ARG A 22 -20.026 -8.983 -2.089 1.00 54.04 H new ATOM 0 HH22 ARG A 22 -18.676 -9.894 -1.403 1.00 54.04 H new ATOM 352 N LYS A 23 -24.421 -10.041 -6.839 1.00 62.41 N ATOM 353 CA LYS A 23 -25.531 -9.813 -5.922 1.00 72.02 C ATOM 354 C LYS A 23 -26.811 -10.458 -6.446 1.00 3.41 C ATOM 355 O LYS A 23 -27.460 -11.231 -5.742 1.00 32.01 O ATOM 356 CB LYS A 23 -25.750 -8.312 -5.718 1.00 33.33 C ATOM 357 CG LYS A 23 -26.546 -7.978 -4.468 1.00 21.53 C ATOM 358 CD LYS A 23 -26.190 -6.602 -3.931 1.00 23.31 C ATOM 359 CE LYS A 23 -27.317 -6.023 -3.089 1.00 63.53 C ATOM 360 NZ LYS A 23 -27.302 -6.558 -1.699 1.00 45.43 N ATOM 0 H LYS A 23 -23.917 -9.196 -7.109 1.00 62.41 H new ATOM 0 HA LYS A 23 -25.280 -10.271 -4.965 1.00 72.02 H new ATOM 0 HB2 LYS A 23 -24.781 -7.816 -5.665 1.00 33.33 H new ATOM 0 HB3 LYS A 23 -26.268 -7.907 -6.587 1.00 33.33 H new ATOM 0 HG2 LYS A 23 -27.612 -8.017 -4.693 1.00 21.53 H new ATOM 0 HG3 LYS A 23 -26.354 -8.729 -3.702 1.00 21.53 H new ATOM 0 HD2 LYS A 23 -25.283 -6.668 -3.330 1.00 23.31 H new ATOM 0 HD3 LYS A 23 -25.974 -5.931 -4.762 1.00 23.31 H new ATOM 0 HE2 LYS A 23 -27.228 -4.937 -3.061 1.00 63.53 H new ATOM 0 HE3 LYS A 23 -28.275 -6.253 -3.556 1.00 63.53 H new ATOM 0 HZ1 LYS A 23 -28.085 -6.139 -1.157 1.00 45.43 H new ATOM 0 HZ2 LYS A 23 -27.412 -7.592 -1.724 1.00 45.43 H new ATOM 0 HZ3 LYS A 23 -26.399 -6.317 -1.244 1.00 45.43 H new ATOM 374 N ARG A 24 -27.166 -10.135 -7.685 1.00 61.02 N ATOM 375 CA ARG A 24 -28.368 -10.683 -8.303 1.00 25.23 C ATOM 376 C ARG A 24 -28.012 -11.555 -9.503 1.00 74.14 C ATOM 377 O ARG A 24 -28.225 -12.767 -9.486 1.00 62.21 O ATOM 378 CB ARG A 24 -29.304 -9.554 -8.738 1.00 25.12 C ATOM 379 CG ARG A 24 -29.252 -8.336 -7.830 1.00 20.22 C ATOM 380 CD ARG A 24 -30.634 -7.736 -7.625 1.00 2.54 C ATOM 381 NE ARG A 24 -31.318 -7.490 -8.892 1.00 24.05 N ATOM 382 CZ ARG A 24 -32.604 -7.173 -8.983 1.00 34.32 C ATOM 383 NH1 ARG A 24 -33.343 -7.064 -7.887 1.00 40.11 N ATOM 384 NH2 ARG A 24 -33.155 -6.965 -10.172 1.00 41.10 N ATOM 0 H ARG A 24 -26.639 -9.497 -8.281 1.00 61.02 H new ATOM 0 HA ARG A 24 -28.877 -11.302 -7.564 1.00 25.23 H new ATOM 0 HB2 ARG A 24 -29.047 -9.251 -9.753 1.00 25.12 H new ATOM 0 HB3 ARG A 24 -30.326 -9.932 -8.767 1.00 25.12 H new ATOM 0 HG2 ARG A 24 -28.829 -8.617 -6.865 1.00 20.22 H new ATOM 0 HG3 ARG A 24 -28.589 -7.586 -8.262 1.00 20.22 H new ATOM 0 HD2 ARG A 24 -31.235 -8.410 -7.014 1.00 2.54 H new ATOM 0 HD3 ARG A 24 -30.545 -6.800 -7.074 1.00 2.54 H new ATOM 0 HE ARG A 24 -30.778 -7.566 -9.754 1.00 24.05 H new ATOM 0 HH11 ARG A 24 -32.924 -7.224 -6.971 1.00 40.11 H new ATOM 0 HH12 ARG A 24 -34.331 -6.820 -7.960 1.00 40.11 H new ATOM 0 HH21 ARG A 24 -32.590 -7.049 -11.017 1.00 41.10 H new ATOM 0 HH22 ARG A 24 -34.143 -6.722 -10.241 1.00 41.10 H new ATOM 398 N GLN A 25 -27.471 -10.929 -10.544 1.00 15.04 N ATOM 399 CA GLN A 25 -27.088 -11.648 -11.753 1.00 34.12 C ATOM 400 C GLN A 25 -25.661 -11.301 -12.164 1.00 14.32 C ATOM 401 O GLN A 25 -25.320 -10.129 -12.323 1.00 21.12 O ATOM 402 CB GLN A 25 -28.054 -11.322 -12.893 1.00 51.42 C ATOM 403 CG GLN A 25 -28.957 -12.483 -13.278 1.00 4.04 C ATOM 404 CD GLN A 25 -29.726 -12.225 -14.558 1.00 61.32 C ATOM 405 OE1 GLN A 25 -29.362 -11.355 -15.350 1.00 70.52 O ATOM 406 NE2 GLN A 25 -30.796 -12.982 -14.768 1.00 75.25 N ATOM 0 H GLN A 25 -27.288 -9.926 -10.574 1.00 15.04 H new ATOM 0 HA GLN A 25 -27.135 -12.716 -11.541 1.00 34.12 H new ATOM 0 HB2 GLN A 25 -28.672 -10.473 -12.602 1.00 51.42 H new ATOM 0 HB3 GLN A 25 -27.480 -11.014 -13.767 1.00 51.42 H new ATOM 0 HG2 GLN A 25 -28.354 -13.383 -13.396 1.00 4.04 H new ATOM 0 HG3 GLN A 25 -29.661 -12.675 -12.468 1.00 4.04 H new ATOM 0 HE21 GLN A 25 -31.061 -13.691 -14.085 1.00 75.25 H new ATOM 0 HE22 GLN A 25 -31.353 -12.854 -15.613 1.00 75.25 H new ATOM 415 N GLN A 26 -24.833 -12.326 -12.334 1.00 34.34 N ATOM 416 CA GLN A 26 -23.443 -12.128 -12.725 1.00 61.21 C ATOM 417 C GLN A 26 -23.347 -11.242 -13.963 1.00 23.32 C ATOM 418 O GLN A 26 -22.274 -11.091 -14.550 1.00 35.44 O ATOM 419 CB GLN A 26 -22.770 -13.475 -12.994 1.00 23.21 C ATOM 420 CG GLN A 26 -22.035 -14.040 -11.789 1.00 13.44 C ATOM 421 CD GLN A 26 -20.903 -14.969 -12.178 1.00 4.00 C ATOM 422 OE1 GLN A 26 -21.027 -15.760 -13.113 1.00 71.41 O ATOM 423 NE2 GLN A 26 -19.789 -14.878 -11.461 1.00 44.31 N ATOM 0 H GLN A 26 -25.101 -13.302 -12.207 1.00 34.34 H new ATOM 0 HA GLN A 26 -22.928 -11.630 -11.903 1.00 61.21 H new ATOM 0 HB2 GLN A 26 -23.526 -14.191 -13.317 1.00 23.21 H new ATOM 0 HB3 GLN A 26 -22.066 -13.362 -13.818 1.00 23.21 H new ATOM 0 HG2 GLN A 26 -21.637 -13.219 -11.193 1.00 13.44 H new ATOM 0 HG3 GLN A 26 -22.741 -14.579 -11.157 1.00 13.44 H new ATOM 0 HE21 GLN A 26 -19.729 -14.208 -10.694 1.00 44.31 H new ATOM 0 HE22 GLN A 26 -18.993 -15.478 -11.677 1.00 44.31 H new TER 432 GLN A 26