USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 229 hydrogens (5 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.839 K(o=-0.84,f=-1.3) USER MOD Single : A 12 GLN : amide:sc= -0.269 X(o=-0.27,f=-0.04) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 99:sc= 1.15 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.0377 X(o=-0.038,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 4.646 15.021 -6.272 1.00 30.14 C HETATM 2 O ACE A 1 4.407 15.631 -7.314 1.00 63.22 O HETATM 3 CH3 ACE A 1 4.636 15.693 -4.942 1.00 11.12 C HETATM 0 H1 ACE A 1 3.888 15.224 -4.303 1.00 11.12 H new HETATM 0 H2 ACE A 1 5.619 15.600 -4.480 1.00 11.12 H new HETATM 0 H3 ACE A 1 4.394 16.748 -5.069 1.00 11.12 H new ATOM 7 N LYS A 2 4.930 13.723 -6.243 1.00 4.31 N ATOM 8 CA LYS A 2 4.978 12.923 -7.461 1.00 23.14 C ATOM 9 C LYS A 2 4.556 11.484 -7.183 1.00 34.12 C ATOM 10 O LYS A 2 5.381 10.571 -7.197 1.00 23.24 O ATOM 11 CB LYS A 2 6.388 12.946 -8.055 1.00 63.32 C ATOM 12 CG LYS A 2 6.733 14.250 -8.754 1.00 31.35 C ATOM 13 CD LYS A 2 8.201 14.304 -9.140 1.00 4.21 C ATOM 14 CE LYS A 2 8.771 15.704 -8.970 1.00 11.31 C ATOM 15 NZ LYS A 2 9.311 16.243 -10.249 1.00 74.32 N ATOM 0 H LYS A 2 5.130 13.203 -5.389 1.00 4.31 H new ATOM 0 HA LYS A 2 4.281 13.356 -8.178 1.00 23.14 H new ATOM 0 HB2 LYS A 2 7.111 12.768 -7.259 1.00 63.32 H new ATOM 0 HB3 LYS A 2 6.487 12.125 -8.766 1.00 63.32 H new ATOM 0 HG2 LYS A 2 6.117 14.360 -9.646 1.00 31.35 H new ATOM 0 HG3 LYS A 2 6.497 15.089 -8.099 1.00 31.35 H new ATOM 0 HD2 LYS A 2 8.766 13.603 -8.526 1.00 4.21 H new ATOM 0 HD3 LYS A 2 8.318 13.986 -10.176 1.00 4.21 H new ATOM 0 HE2 LYS A 2 7.993 16.369 -8.595 1.00 11.31 H new ATOM 0 HE3 LYS A 2 9.563 15.685 -8.221 1.00 11.31 H new ATOM 0 HZ1 LYS A 2 9.690 17.198 -10.091 1.00 74.32 H new ATOM 0 HZ2 LYS A 2 10.071 15.622 -10.594 1.00 74.32 H new ATOM 0 HZ3 LYS A 2 8.550 16.285 -10.957 1.00 74.32 H new ATOM 29 N ARG A 3 3.265 11.289 -6.932 1.00 70.15 N ATOM 30 CA ARG A 3 2.733 9.961 -6.652 1.00 23.30 C ATOM 31 C ARG A 3 3.378 9.370 -5.402 1.00 22.23 C ATOM 32 O ARG A 3 3.324 8.160 -5.176 1.00 40.50 O ATOM 33 CB ARG A 3 2.965 9.033 -7.846 1.00 24.43 C ATOM 34 CG ARG A 3 2.059 7.813 -7.854 1.00 20.51 C ATOM 35 CD ARG A 3 2.862 6.522 -7.814 1.00 20.34 C ATOM 36 NE ARG A 3 2.272 5.483 -8.654 1.00 15.42 N ATOM 37 CZ ARG A 3 1.159 4.829 -8.341 1.00 13.14 C ATOM 38 NH1 ARG A 3 0.519 5.105 -7.213 1.00 31.24 N ATOM 39 NH2 ARG A 3 0.683 3.897 -9.157 1.00 4.30 N ATOM 0 H ARG A 3 2.569 12.034 -6.917 1.00 70.15 H new ATOM 0 HA ARG A 3 1.661 10.056 -6.477 1.00 23.30 H new ATOM 0 HB2 ARG A 3 2.812 9.595 -8.767 1.00 24.43 H new ATOM 0 HB3 ARG A 3 4.004 8.703 -7.843 1.00 24.43 H new ATOM 0 HG2 ARG A 3 1.387 7.852 -6.996 1.00 20.51 H new ATOM 0 HG3 ARG A 3 1.436 7.827 -8.748 1.00 20.51 H new ATOM 0 HD2 ARG A 3 3.882 6.719 -8.144 1.00 20.34 H new ATOM 0 HD3 ARG A 3 2.923 6.165 -6.786 1.00 20.34 H new ATOM 0 HE ARG A 3 2.740 5.247 -9.529 1.00 15.42 H new ATOM 0 HH11 ARG A 3 0.881 5.821 -6.583 1.00 31.24 H new ATOM 0 HH12 ARG A 3 -0.335 4.601 -6.975 1.00 31.24 H new ATOM 0 HH21 ARG A 3 1.172 3.682 -10.026 1.00 4.30 H new ATOM 0 HH22 ARG A 3 -0.172 3.396 -8.915 1.00 4.30 H new ATOM 53 N ILE A 4 3.988 10.231 -4.594 1.00 32.44 N ATOM 54 CA ILE A 4 4.642 9.794 -3.367 1.00 22.34 C ATOM 55 C ILE A 4 3.976 10.407 -2.140 1.00 0.32 C ATOM 56 O ILE A 4 4.056 9.863 -1.039 1.00 44.14 O ATOM 57 CB ILE A 4 6.137 10.163 -3.364 1.00 3.13 C ATOM 58 CG1 ILE A 4 6.833 9.575 -4.594 1.00 14.55 C ATOM 59 CG2 ILE A 4 6.802 9.671 -2.087 1.00 20.31 C ATOM 60 CD1 ILE A 4 7.637 10.590 -5.375 1.00 50.34 C ATOM 0 H ILE A 4 4.043 11.235 -4.767 1.00 32.44 H new ATOM 0 HA ILE A 4 4.544 8.709 -3.326 1.00 22.34 H new ATOM 0 HB ILE A 4 6.228 11.249 -3.403 1.00 3.13 H new ATOM 0 HG12 ILE A 4 7.492 8.767 -4.277 1.00 14.55 H new ATOM 0 HG13 ILE A 4 6.083 9.135 -5.251 1.00 14.55 H new ATOM 0 HG21 ILE A 4 7.858 9.940 -2.100 1.00 20.31 H new ATOM 0 HG22 ILE A 4 6.321 10.133 -1.225 1.00 20.31 H new ATOM 0 HG23 ILE A 4 6.704 8.588 -2.020 1.00 20.31 H new ATOM 0 HD11 ILE A 4 8.102 10.104 -6.232 1.00 50.34 H new ATOM 0 HD12 ILE A 4 6.979 11.386 -5.722 1.00 50.34 H new ATOM 0 HD13 ILE A 4 8.410 11.013 -4.734 1.00 50.34 H new ATOM 72 N GLY A 5 3.316 11.544 -2.338 1.00 11.40 N ATOM 73 CA GLY A 5 2.643 12.213 -1.239 1.00 64.24 C ATOM 74 C GLY A 5 2.443 13.693 -1.497 1.00 2.23 C ATOM 75 O GLY A 5 3.410 14.447 -1.615 1.00 34.42 O ATOM 0 H GLY A 5 3.235 12.014 -3.240 1.00 11.40 H new ATOM 0 HA2 GLY A 5 1.674 11.743 -1.070 1.00 64.24 H new ATOM 0 HA3 GLY A 5 3.225 12.082 -0.327 1.00 64.24 H new ATOM 79 N VAL A 6 1.185 14.112 -1.586 1.00 33.02 N ATOM 80 CA VAL A 6 0.860 15.512 -1.832 1.00 5.04 C ATOM 81 C VAL A 6 0.178 16.139 -0.621 1.00 74.32 C ATOM 82 O VAL A 6 0.179 17.359 -0.458 1.00 21.15 O ATOM 83 CB VAL A 6 -0.054 15.669 -3.061 1.00 64.13 C ATOM 84 CG1 VAL A 6 -0.281 17.140 -3.374 1.00 4.10 C ATOM 85 CG2 VAL A 6 0.539 14.946 -4.261 1.00 64.31 C ATOM 0 H VAL A 6 0.373 13.501 -1.491 1.00 33.02 H new ATOM 0 HA VAL A 6 1.802 16.027 -2.022 1.00 5.04 H new ATOM 0 HB VAL A 6 -1.020 15.218 -2.834 1.00 64.13 H new ATOM 0 HG11 VAL A 6 -0.929 17.231 -4.246 1.00 4.10 H new ATOM 0 HG12 VAL A 6 -0.752 17.625 -2.519 1.00 4.10 H new ATOM 0 HG13 VAL A 6 0.676 17.620 -3.582 1.00 4.10 H new ATOM 0 HG21 VAL A 6 -0.120 15.067 -5.121 1.00 64.31 H new ATOM 0 HG22 VAL A 6 1.518 15.366 -4.492 1.00 64.31 H new ATOM 0 HG23 VAL A 6 0.644 13.886 -4.031 1.00 64.31 H new ATOM 95 N ARG A 7 -0.405 15.296 0.225 1.00 70.41 N ATOM 96 CA ARG A 7 -1.093 15.767 1.421 1.00 62.10 C ATOM 97 C ARG A 7 -0.176 15.698 2.638 1.00 25.44 C ATOM 98 O ARG A 7 -0.638 15.543 3.770 1.00 40.24 O ATOM 99 CB ARG A 7 -2.353 14.937 1.671 1.00 73.12 C ATOM 100 CG ARG A 7 -2.075 13.460 1.898 1.00 61.04 C ATOM 101 CD ARG A 7 -3.364 12.665 2.038 1.00 41.33 C ATOM 102 NE ARG A 7 -3.914 12.281 0.740 1.00 1.44 N ATOM 103 CZ ARG A 7 -3.403 11.319 -0.019 1.00 23.53 C ATOM 104 NH1 ARG A 7 -2.335 10.645 0.388 1.00 15.31 N ATOM 105 NH2 ARG A 7 -3.960 11.027 -1.187 1.00 43.23 N ATOM 0 H ARG A 7 -0.415 14.283 0.104 1.00 70.41 H new ATOM 0 HA ARG A 7 -1.377 16.807 1.260 1.00 62.10 H new ATOM 0 HB2 ARG A 7 -2.875 15.337 2.540 1.00 73.12 H new ATOM 0 HB3 ARG A 7 -3.024 15.045 0.819 1.00 73.12 H new ATOM 0 HG2 ARG A 7 -1.492 13.066 1.065 1.00 61.04 H new ATOM 0 HG3 ARG A 7 -1.471 13.336 2.797 1.00 61.04 H new ATOM 0 HD2 ARG A 7 -3.175 11.770 2.631 1.00 41.33 H new ATOM 0 HD3 ARG A 7 -4.099 13.259 2.582 1.00 41.33 H new ATOM 0 HE ARG A 7 -4.736 12.779 0.398 1.00 1.44 H new ATOM 0 HH11 ARG A 7 -1.905 10.865 1.286 1.00 15.31 H new ATOM 0 HH12 ARG A 7 -1.945 9.906 -0.197 1.00 15.31 H new ATOM 0 HH21 ARG A 7 -4.782 11.542 -1.503 1.00 43.23 H new ATOM 0 HH22 ARG A 7 -3.566 10.288 -1.769 1.00 43.23 H new ATOM 119 N LEU A 8 1.126 15.812 2.399 1.00 21.11 N ATOM 120 CA LEU A 8 2.109 15.762 3.476 1.00 63.22 C ATOM 121 C LEU A 8 2.634 17.157 3.799 1.00 21.02 C ATOM 122 O LEU A 8 2.519 18.090 3.004 1.00 24.01 O ATOM 123 CB LEU A 8 3.271 14.844 3.090 1.00 52.30 C ATOM 124 CG LEU A 8 3.110 13.368 3.454 1.00 34.03 C ATOM 125 CD1 LEU A 8 2.898 12.529 2.203 1.00 5.52 C ATOM 126 CD2 LEU A 8 4.322 12.875 4.231 1.00 72.22 C ATOM 0 H LEU A 8 1.525 15.940 1.469 1.00 21.11 H new ATOM 0 HA LEU A 8 1.619 15.364 4.364 1.00 63.22 H new ATOM 0 HB2 LEU A 8 3.423 14.917 2.013 1.00 52.30 H new ATOM 0 HB3 LEU A 8 4.177 15.218 3.566 1.00 52.30 H new ATOM 0 HG LEU A 8 2.230 13.264 4.089 1.00 34.03 H new ATOM 0 HD11 LEU A 8 2.785 11.481 2.482 1.00 5.52 H new ATOM 0 HD12 LEU A 8 1.999 12.866 1.687 1.00 5.52 H new ATOM 0 HD13 LEU A 8 3.758 12.638 1.542 1.00 5.52 H new ATOM 0 HD21 LEU A 8 4.190 11.822 4.482 1.00 72.22 H new ATOM 0 HD22 LEU A 8 5.218 12.993 3.621 1.00 72.22 H new ATOM 0 HD23 LEU A 8 4.428 13.456 5.147 1.00 72.22 H new ATOM 138 N PRO A 9 3.226 17.304 4.994 1.00 43.53 N ATOM 139 CA PRO A 9 3.784 18.582 5.449 1.00 75.24 C ATOM 140 C PRO A 9 5.033 18.979 4.670 1.00 1.24 C ATOM 141 O PRO A 9 5.500 18.238 3.806 1.00 53.40 O ATOM 142 CB PRO A 9 4.129 18.315 6.916 1.00 44.42 C ATOM 143 CG PRO A 9 4.341 16.843 6.994 1.00 73.32 C ATOM 144 CD PRO A 9 3.398 16.236 5.992 1.00 61.52 C ATOM 0 HA PRO A 9 3.086 19.407 5.305 1.00 75.24 H new ATOM 0 HB2 PRO A 9 5.023 18.860 7.218 1.00 44.42 H new ATOM 0 HB3 PRO A 9 3.323 18.634 7.577 1.00 44.42 H new ATOM 0 HG2 PRO A 9 5.375 16.585 6.764 1.00 73.32 H new ATOM 0 HG3 PRO A 9 4.136 16.472 7.998 1.00 73.32 H new ATOM 0 HD2 PRO A 9 3.813 15.332 5.546 1.00 61.52 H new ATOM 0 HD3 PRO A 9 2.449 15.958 6.451 1.00 61.52 H new ATOM 152 N GLY A 10 5.571 20.154 4.984 1.00 44.04 N ATOM 153 CA GLY A 10 6.763 20.629 4.304 1.00 34.13 C ATOM 154 C GLY A 10 6.857 22.142 4.289 1.00 60.32 C ATOM 155 O GLY A 10 6.042 22.816 3.658 1.00 32.50 O ATOM 0 H GLY A 10 5.203 20.785 5.696 1.00 44.04 H new ATOM 0 HA2 GLY A 10 7.646 20.218 4.794 1.00 34.13 H new ATOM 0 HA3 GLY A 10 6.766 20.258 3.279 1.00 34.13 H new ATOM 159 N HIS A 11 7.854 22.678 4.986 1.00 15.11 N ATOM 160 CA HIS A 11 8.051 24.122 5.051 1.00 72.10 C ATOM 161 C HIS A 11 8.080 24.730 3.652 1.00 61.42 C ATOM 162 O HIS A 11 7.402 25.720 3.382 1.00 52.23 O ATOM 163 CB HIS A 11 9.350 24.448 5.789 1.00 72.25 C ATOM 164 CG HIS A 11 10.531 23.671 5.293 1.00 51.51 C ATOM 165 ND1 HIS A 11 10.860 22.419 5.766 1.00 63.23 N ATOM 166 CD2 HIS A 11 11.462 23.976 4.359 1.00 1.40 C ATOM 167 CE1 HIS A 11 11.944 21.987 5.145 1.00 10.44 C ATOM 168 NE2 HIS A 11 12.329 22.914 4.286 1.00 31.22 N ATOM 0 H HIS A 11 8.537 22.135 5.513 1.00 15.11 H new ATOM 0 HA HIS A 11 7.213 24.554 5.598 1.00 72.10 H new ATOM 0 HB2 HIS A 11 9.558 25.513 5.689 1.00 72.25 H new ATOM 0 HB3 HIS A 11 9.214 24.249 6.852 1.00 72.25 H new ATOM 0 HD2 HIS A 11 11.513 24.886 3.779 1.00 1.40 H new ATOM 0 HE1 HIS A 11 12.432 21.038 5.311 1.00 10.44 H new ATOM 0 HE2 HIS A 11 13.139 22.851 3.669 1.00 31.22 H new ATOM 176 N GLN A 12 8.870 24.129 2.768 1.00 44.43 N ATOM 177 CA GLN A 12 8.989 24.613 1.397 1.00 15.33 C ATOM 178 C GLN A 12 7.621 24.686 0.726 1.00 40.30 C ATOM 179 O GLN A 12 7.412 25.473 -0.197 1.00 52.44 O ATOM 180 CB GLN A 12 9.918 23.704 0.591 1.00 34.12 C ATOM 181 CG GLN A 12 11.371 24.150 0.608 1.00 54.55 C ATOM 182 CD GLN A 12 11.699 25.111 -0.519 1.00 34.14 C ATOM 183 OE1 GLN A 12 12.220 26.202 -0.287 1.00 53.33 O ATOM 184 NE2 GLN A 12 11.395 24.709 -1.747 1.00 54.02 N ATOM 0 H GLN A 12 9.437 23.307 2.976 1.00 44.43 H new ATOM 0 HA GLN A 12 9.413 25.617 1.428 1.00 15.33 H new ATOM 0 HB2 GLN A 12 9.853 22.690 0.986 1.00 34.12 H new ATOM 0 HB3 GLN A 12 9.570 23.667 -0.441 1.00 34.12 H new ATOM 0 HG2 GLN A 12 11.590 24.628 1.563 1.00 54.55 H new ATOM 0 HG3 GLN A 12 12.017 23.275 0.534 1.00 54.55 H new ATOM 0 HE21 GLN A 12 10.964 23.796 -1.893 1.00 54.02 H new ATOM 0 HE22 GLN A 12 11.593 25.313 -2.545 1.00 54.02 H new ATOM 193 N LYS A 13 6.692 23.860 1.195 1.00 2.35 N ATOM 194 CA LYS A 13 5.344 23.831 0.642 1.00 35.11 C ATOM 195 C LYS A 13 4.540 25.043 1.102 1.00 41.32 C ATOM 196 O LYS A 13 3.722 25.578 0.353 1.00 32.52 O ATOM 197 CB LYS A 13 4.628 22.544 1.058 1.00 75.21 C ATOM 198 CG LYS A 13 4.136 21.715 -0.116 1.00 54.01 C ATOM 199 CD LYS A 13 2.660 21.377 0.019 1.00 43.40 C ATOM 200 CE LYS A 13 1.783 22.585 -0.275 1.00 21.30 C ATOM 201 NZ LYS A 13 0.348 22.209 -0.404 1.00 12.33 N ATOM 0 H LYS A 13 6.849 23.201 1.958 1.00 2.35 H new ATOM 0 HA LYS A 13 5.424 23.861 -0.445 1.00 35.11 H new ATOM 0 HB2 LYS A 13 5.306 21.939 1.660 1.00 75.21 H new ATOM 0 HB3 LYS A 13 3.779 22.799 1.693 1.00 75.21 H new ATOM 0 HG2 LYS A 13 4.301 22.263 -1.044 1.00 54.01 H new ATOM 0 HG3 LYS A 13 4.716 20.795 -0.181 1.00 54.01 H new ATOM 0 HD2 LYS A 13 2.407 20.567 -0.665 1.00 43.40 H new ATOM 0 HD3 LYS A 13 2.459 21.017 1.028 1.00 43.40 H new ATOM 0 HE2 LYS A 13 1.896 23.319 0.523 1.00 21.30 H new ATOM 0 HE3 LYS A 13 2.118 23.062 -1.196 1.00 21.30 H new ATOM 0 HZ1 LYS A 13 -0.217 23.059 -0.604 1.00 12.33 H new ATOM 0 HZ2 LYS A 13 0.236 21.528 -1.182 1.00 12.33 H new ATOM 0 HZ3 LYS A 13 0.021 21.777 0.484 1.00 12.33 H new ATOM 215 N ARG A 14 4.780 25.473 2.336 1.00 3.13 N ATOM 216 CA ARG A 14 4.079 26.623 2.895 1.00 60.31 C ATOM 217 C ARG A 14 4.311 27.868 2.044 1.00 64.44 C ATOM 218 O ARG A 14 3.523 28.813 2.081 1.00 72.45 O ATOM 219 CB ARG A 14 4.540 26.880 4.331 1.00 45.24 C ATOM 220 CG ARG A 14 3.956 28.144 4.941 1.00 72.51 C ATOM 221 CD ARG A 14 4.985 29.261 5.000 1.00 51.51 C ATOM 222 NE ARG A 14 4.377 30.576 4.810 1.00 70.32 N ATOM 223 CZ ARG A 14 3.595 31.161 5.710 1.00 23.04 C ATOM 224 NH1 ARG A 14 3.328 30.552 6.857 1.00 24.14 N ATOM 225 NH2 ARG A 14 3.079 32.358 5.464 1.00 1.45 N ATOM 0 H ARG A 14 5.455 25.042 2.968 1.00 3.13 H new ATOM 0 HA ARG A 14 3.012 26.400 2.898 1.00 60.31 H new ATOM 0 HB2 ARG A 14 4.264 26.027 4.950 1.00 45.24 H new ATOM 0 HB3 ARG A 14 5.628 26.948 4.348 1.00 45.24 H new ATOM 0 HG2 ARG A 14 3.097 28.470 4.354 1.00 72.51 H new ATOM 0 HG3 ARG A 14 3.592 27.930 5.946 1.00 72.51 H new ATOM 0 HD2 ARG A 14 5.495 29.233 5.963 1.00 51.51 H new ATOM 0 HD3 ARG A 14 5.742 29.097 4.233 1.00 51.51 H new ATOM 0 HE ARG A 14 4.563 31.072 3.938 1.00 70.32 H new ATOM 0 HH11 ARG A 14 3.724 29.632 7.050 1.00 24.14 H new ATOM 0 HH12 ARG A 14 2.727 31.004 7.546 1.00 24.14 H new ATOM 0 HH21 ARG A 14 3.283 32.830 4.583 1.00 1.45 H new ATOM 0 HH22 ARG A 14 2.478 32.806 6.156 1.00 1.45 H new ATOM 239 N ILE A 15 5.398 27.861 1.279 1.00 71.31 N ATOM 240 CA ILE A 15 5.733 28.989 0.419 1.00 62.54 C ATOM 241 C ILE A 15 5.043 28.871 -0.936 1.00 70.21 C ATOM 242 O ILE A 15 4.506 29.848 -1.458 1.00 21.45 O ATOM 243 CB ILE A 15 7.254 29.097 0.200 1.00 52.23 C ATOM 244 CG1 ILE A 15 7.973 29.271 1.539 1.00 13.11 C ATOM 245 CG2 ILE A 15 7.573 30.256 -0.733 1.00 61.44 C ATOM 246 CD1 ILE A 15 8.608 27.998 2.054 1.00 42.45 C ATOM 0 H ILE A 15 6.061 27.087 1.237 1.00 71.31 H new ATOM 0 HA ILE A 15 5.382 29.888 0.926 1.00 62.54 H new ATOM 0 HB ILE A 15 7.606 28.175 -0.263 1.00 52.23 H new ATOM 0 HG12 ILE A 15 8.744 30.034 1.432 1.00 13.11 H new ATOM 0 HG13 ILE A 15 7.262 29.638 2.279 1.00 13.11 H new ATOM 0 HG21 ILE A 15 8.651 30.320 -0.878 1.00 61.44 H new ATOM 0 HG22 ILE A 15 7.086 30.094 -1.695 1.00 61.44 H new ATOM 0 HG23 ILE A 15 7.210 31.186 -0.295 1.00 61.44 H new ATOM 0 HD11 ILE A 15 9.100 28.196 3.006 1.00 42.45 H new ATOM 0 HD12 ILE A 15 7.839 27.238 2.194 1.00 42.45 H new ATOM 0 HD13 ILE A 15 9.344 27.641 1.333 1.00 42.45 H new ATOM 258 N ALA A 16 5.060 27.667 -1.500 1.00 51.50 N ATOM 259 CA ALA A 16 4.432 27.421 -2.792 1.00 63.43 C ATOM 260 C ALA A 16 2.916 27.551 -2.700 1.00 52.20 C ATOM 261 O ALA A 16 2.240 27.776 -3.704 1.00 61.35 O ATOM 262 CB ALA A 16 4.815 26.042 -3.310 1.00 32.11 C ATOM 0 H ALA A 16 5.502 26.848 -1.082 1.00 51.50 H new ATOM 0 HA ALA A 16 4.792 28.174 -3.493 1.00 63.43 H new ATOM 0 HB1 ALA A 16 4.339 25.871 -4.276 1.00 32.11 H new ATOM 0 HB2 ALA A 16 5.898 25.984 -3.423 1.00 32.11 H new ATOM 0 HB3 ALA A 16 4.483 25.282 -2.602 1.00 32.11 H new ATOM 268 N TYR A 17 2.387 27.409 -1.490 1.00 21.42 N ATOM 269 CA TYR A 17 0.950 27.508 -1.267 1.00 75.43 C ATOM 270 C TYR A 17 0.563 28.914 -0.821 1.00 51.43 C ATOM 271 O TYR A 17 -0.560 29.364 -1.052 1.00 5.33 O ATOM 272 CB TYR A 17 0.503 26.487 -0.219 1.00 1.33 C ATOM 273 CG TYR A 17 -0.995 26.442 -0.017 1.00 43.11 C ATOM 274 CD1 TYR A 17 -1.803 25.668 -0.840 1.00 60.34 C ATOM 275 CD2 TYR A 17 -1.602 27.174 0.996 1.00 43.33 C ATOM 276 CE1 TYR A 17 -3.172 25.624 -0.660 1.00 70.24 C ATOM 277 CE2 TYR A 17 -2.970 27.135 1.184 1.00 43.21 C ATOM 278 CZ TYR A 17 -3.751 26.359 0.353 1.00 25.23 C ATOM 279 OH TYR A 17 -5.114 26.318 0.537 1.00 43.34 O ATOM 0 H TYR A 17 2.932 27.225 -0.648 1.00 21.42 H new ATOM 0 HA TYR A 17 0.447 27.294 -2.210 1.00 75.43 H new ATOM 0 HB2 TYR A 17 0.851 25.498 -0.516 1.00 1.33 H new ATOM 0 HB3 TYR A 17 0.982 26.721 0.732 1.00 1.33 H new ATOM 0 HD1 TYR A 17 -1.353 25.091 -1.634 1.00 60.34 H new ATOM 0 HD2 TYR A 17 -0.994 27.784 1.648 1.00 43.33 H new ATOM 0 HE1 TYR A 17 -3.786 25.017 -1.309 1.00 70.24 H new ATOM 0 HE2 TYR A 17 -3.426 27.709 1.977 1.00 43.21 H new ATOM 0 HH TYR A 17 -5.359 26.891 1.293 1.00 43.34 H new ATOM 289 N SER A 18 1.502 29.604 -0.182 1.00 12.42 N ATOM 290 CA SER A 18 1.260 30.959 0.300 1.00 1.31 C ATOM 291 C SER A 18 1.318 31.963 -0.848 1.00 33.51 C ATOM 292 O SER A 18 0.698 33.025 -0.791 1.00 14.30 O ATOM 293 CB SER A 18 2.287 31.333 1.371 1.00 14.01 C ATOM 294 OG SER A 18 1.903 30.835 2.641 1.00 13.52 O ATOM 0 H SER A 18 2.437 29.247 0.014 1.00 12.42 H new ATOM 0 HA SER A 18 0.262 30.990 0.737 1.00 1.31 H new ATOM 0 HB2 SER A 18 3.263 30.931 1.099 1.00 14.01 H new ATOM 0 HB3 SER A 18 2.390 32.417 1.418 1.00 14.01 H new ATOM 0 HG SER A 18 2.382 30.000 2.823 1.00 13.52 H new ATOM 300 N LEU A 19 2.067 31.618 -1.889 1.00 73.54 N ATOM 301 CA LEU A 19 2.207 32.487 -3.052 1.00 73.15 C ATOM 302 C LEU A 19 1.068 32.260 -4.042 1.00 1.21 C ATOM 303 O LEU A 19 0.457 33.212 -4.531 1.00 24.33 O ATOM 304 CB LEU A 19 3.551 32.240 -3.739 1.00 41.33 C ATOM 305 CG LEU A 19 4.590 33.353 -3.600 1.00 41.40 C ATOM 306 CD1 LEU A 19 4.149 34.594 -4.362 1.00 21.42 C ATOM 307 CD2 LEU A 19 4.826 33.682 -2.133 1.00 42.21 C ATOM 0 H LEU A 19 2.587 30.743 -1.952 1.00 73.54 H new ATOM 0 HA LEU A 19 2.165 33.521 -2.709 1.00 73.15 H new ATOM 0 HB2 LEU A 19 3.977 31.320 -3.339 1.00 41.33 H new ATOM 0 HB3 LEU A 19 3.368 32.071 -4.800 1.00 41.33 H new ATOM 0 HG LEU A 19 5.529 33.003 -4.029 1.00 41.40 H new ATOM 0 HD11 LEU A 19 4.901 35.375 -4.251 1.00 21.42 H new ATOM 0 HD12 LEU A 19 4.032 34.350 -5.418 1.00 21.42 H new ATOM 0 HD13 LEU A 19 3.198 34.947 -3.963 1.00 21.42 H new ATOM 0 HD21 LEU A 19 5.568 34.476 -2.053 1.00 42.21 H new ATOM 0 HD22 LEU A 19 3.891 34.012 -1.679 1.00 42.21 H new ATOM 0 HD23 LEU A 19 5.187 32.794 -1.615 1.00 42.21 H new ATOM 319 N LEU A 20 0.786 30.995 -4.331 1.00 62.25 N ATOM 320 CA LEU A 20 -0.281 30.642 -5.261 1.00 53.22 C ATOM 321 C LEU A 20 -1.650 30.936 -4.656 1.00 0.34 C ATOM 322 O LEU A 20 -2.637 31.095 -5.373 1.00 45.12 O ATOM 323 CB LEU A 20 -0.186 29.163 -5.641 1.00 0.52 C ATOM 324 CG LEU A 20 0.489 28.856 -6.978 1.00 21.11 C ATOM 325 CD1 LEU A 20 -0.244 29.547 -8.117 1.00 42.13 C ATOM 326 CD2 LEU A 20 1.951 29.279 -6.947 1.00 74.32 C ATOM 0 H LEU A 20 1.281 30.196 -3.935 1.00 62.25 H new ATOM 0 HA LEU A 20 -0.162 31.249 -6.158 1.00 53.22 H new ATOM 0 HB2 LEU A 20 0.358 28.640 -4.854 1.00 0.52 H new ATOM 0 HB3 LEU A 20 -1.194 28.748 -5.662 1.00 0.52 H new ATOM 0 HG LEU A 20 0.447 27.780 -7.146 1.00 21.11 H new ATOM 0 HD11 LEU A 20 0.251 29.317 -9.061 1.00 42.13 H new ATOM 0 HD12 LEU A 20 -1.275 29.195 -8.153 1.00 42.13 H new ATOM 0 HD13 LEU A 20 -0.234 30.625 -7.955 1.00 42.13 H new ATOM 0 HD21 LEU A 20 2.416 29.053 -7.907 1.00 74.32 H new ATOM 0 HD22 LEU A 20 2.016 30.350 -6.756 1.00 74.32 H new ATOM 0 HD23 LEU A 20 2.470 28.737 -6.156 1.00 74.32 H new ATOM 338 N GLY A 21 -1.701 31.009 -3.329 1.00 13.51 N ATOM 339 CA GLY A 21 -2.953 31.287 -2.649 1.00 72.41 C ATOM 340 C GLY A 21 -3.360 32.743 -2.755 1.00 33.11 C ATOM 341 O GLY A 21 -4.549 33.061 -2.804 1.00 13.13 O ATOM 0 H GLY A 21 -0.898 30.881 -2.713 1.00 13.51 H new ATOM 0 HA2 GLY A 21 -3.739 30.662 -3.072 1.00 72.41 H new ATOM 0 HA3 GLY A 21 -2.860 31.015 -1.598 1.00 72.41 H new ATOM 345 N LEU A 22 -2.373 33.631 -2.789 1.00 24.43 N ATOM 346 CA LEU A 22 -2.634 35.062 -2.888 1.00 2.44 C ATOM 347 C LEU A 22 -2.503 35.541 -4.330 1.00 12.51 C ATOM 348 O LEU A 22 -3.158 36.501 -4.739 1.00 21.41 O ATOM 349 CB LEU A 22 -1.669 35.840 -1.991 1.00 31.04 C ATOM 350 CG LEU A 22 -2.267 37.024 -1.229 1.00 63.15 C ATOM 351 CD1 LEU A 22 -1.450 37.323 0.018 1.00 12.51 C ATOM 352 CD2 LEU A 22 -2.343 38.251 -2.126 1.00 71.25 C ATOM 0 H LEU A 22 -1.384 33.385 -2.749 1.00 24.43 H new ATOM 0 HA LEU A 22 -3.656 35.243 -2.556 1.00 2.44 H new ATOM 0 HB2 LEU A 22 -1.239 35.148 -1.267 1.00 31.04 H new ATOM 0 HB3 LEU A 22 -0.848 36.207 -2.607 1.00 31.04 H new ATOM 0 HG LEU A 22 -3.279 36.760 -0.921 1.00 63.15 H new ATOM 0 HD11 LEU A 22 -1.890 38.168 0.547 1.00 12.51 H new ATOM 0 HD12 LEU A 22 -1.447 36.449 0.669 1.00 12.51 H new ATOM 0 HD13 LEU A 22 -0.427 37.567 -0.267 1.00 12.51 H new ATOM 0 HD21 LEU A 22 -2.771 39.084 -1.568 1.00 71.25 H new ATOM 0 HD22 LEU A 22 -1.342 38.517 -2.464 1.00 71.25 H new ATOM 0 HD23 LEU A 22 -2.971 38.032 -2.989 1.00 71.25 H new ATOM 364 N LYS A 23 -1.655 34.866 -5.098 1.00 2.04 N ATOM 365 CA LYS A 23 -1.440 35.219 -6.496 1.00 1.22 C ATOM 366 C LYS A 23 -2.601 34.741 -7.362 1.00 45.03 C ATOM 367 O LYS A 23 -2.776 35.202 -8.490 1.00 73.24 O ATOM 368 CB LYS A 23 -0.129 34.612 -7.001 1.00 2.52 C ATOM 369 CG LYS A 23 1.110 35.288 -6.439 1.00 42.33 C ATOM 370 CD LYS A 23 1.633 36.363 -7.378 1.00 31.12 C ATOM 371 CE LYS A 23 2.240 37.527 -6.609 1.00 64.54 C ATOM 372 NZ LYS A 23 1.330 38.704 -6.575 1.00 14.23 N ATOM 0 H LYS A 23 -1.105 34.070 -4.775 1.00 2.04 H new ATOM 0 HA LYS A 23 -1.381 36.305 -6.566 1.00 1.22 H new ATOM 0 HB2 LYS A 23 -0.105 33.554 -6.742 1.00 2.52 H new ATOM 0 HB3 LYS A 23 -0.105 34.674 -8.089 1.00 2.52 H new ATOM 0 HG2 LYS A 23 0.876 35.731 -5.471 1.00 42.33 H new ATOM 0 HG3 LYS A 23 1.887 34.543 -6.269 1.00 42.33 H new ATOM 0 HD2 LYS A 23 2.383 35.934 -8.042 1.00 31.12 H new ATOM 0 HD3 LYS A 23 0.820 36.725 -8.007 1.00 31.12 H new ATOM 0 HE2 LYS A 23 2.464 37.212 -5.590 1.00 64.54 H new ATOM 0 HE3 LYS A 23 3.186 37.812 -7.069 1.00 64.54 H new ATOM 0 HZ1 LYS A 23 1.780 39.475 -6.042 1.00 14.23 H new ATOM 0 HZ2 LYS A 23 1.136 39.021 -7.546 1.00 14.23 H new ATOM 0 HZ3 LYS A 23 0.437 38.439 -6.113 1.00 14.23 H new ATOM 386 N ASP A 24 -3.390 33.816 -6.828 1.00 11.34 N ATOM 387 CA ASP A 24 -4.536 33.278 -7.551 1.00 61.34 C ATOM 388 C ASP A 24 -5.837 33.891 -7.043 1.00 20.44 C ATOM 389 O ASP A 24 -6.825 33.964 -7.772 1.00 15.31 O ATOM 390 CB ASP A 24 -4.585 31.756 -7.411 1.00 35.42 C ATOM 391 CG ASP A 24 -5.412 31.100 -8.500 1.00 11.24 C ATOM 392 OD1 ASP A 24 -5.302 31.528 -9.668 1.00 2.43 O ATOM 393 OD2 ASP A 24 -6.169 30.158 -8.184 1.00 3.52 O ATOM 0 H ASP A 24 -3.257 33.423 -5.896 1.00 11.34 H new ATOM 0 HA ASP A 24 -4.423 33.535 -8.604 1.00 61.34 H new ATOM 0 HB2 ASP A 24 -3.570 31.359 -7.440 1.00 35.42 H new ATOM 0 HB3 ASP A 24 -5.001 31.497 -6.437 1.00 35.42 H new ATOM 398 N GLN A 25 -5.828 34.327 -5.787 1.00 53.44 N ATOM 399 CA GLN A 25 -7.009 34.932 -5.181 1.00 63.03 C ATOM 400 C GLN A 25 -6.893 36.453 -5.163 1.00 70.43 C ATOM 401 O GLN A 25 -7.523 37.124 -4.346 1.00 20.11 O ATOM 402 CB GLN A 25 -7.203 34.407 -3.758 1.00 21.51 C ATOM 403 CG GLN A 25 -8.655 34.129 -3.405 1.00 12.45 C ATOM 404 CD GLN A 25 -9.058 34.735 -2.074 1.00 61.42 C ATOM 405 OE1 GLN A 25 -10.054 35.452 -1.982 1.00 35.24 O ATOM 406 NE2 GLN A 25 -8.283 34.448 -1.034 1.00 72.04 N ATOM 0 H GLN A 25 -5.018 34.273 -5.170 1.00 53.44 H new ATOM 0 HA GLN A 25 -7.876 34.659 -5.783 1.00 63.03 H new ATOM 0 HB2 GLN A 25 -6.626 33.490 -3.636 1.00 21.51 H new ATOM 0 HB3 GLN A 25 -6.799 35.134 -3.053 1.00 21.51 H new ATOM 0 HG2 GLN A 25 -9.298 34.526 -4.190 1.00 12.45 H new ATOM 0 HG3 GLN A 25 -8.818 33.052 -3.374 1.00 12.45 H new ATOM 0 HE21 GLN A 25 -7.467 33.849 -1.156 1.00 72.04 H new ATOM 0 HE22 GLN A 25 -8.504 34.827 -0.113 1.00 72.04 H new ATOM 415 N VAL A 26 -6.083 36.990 -6.070 1.00 54.41 N ATOM 416 CA VAL A 26 -5.885 38.432 -6.159 1.00 15.20 C ATOM 417 C VAL A 26 -7.204 39.153 -6.415 1.00 12.12 C ATOM 418 O VAL A 26 -7.340 40.314 -6.032 1.00 12.11 O ATOM 419 CB VAL A 26 -4.890 38.794 -7.277 1.00 41.21 C ATOM 420 CG1 VAL A 26 -3.467 38.460 -6.855 1.00 35.54 C ATOM 421 CG2 VAL A 26 -5.254 38.076 -8.568 1.00 15.04 C ATOM 0 H VAL A 26 -5.554 36.448 -6.753 1.00 54.41 H new ATOM 0 HA VAL A 26 -5.477 38.755 -5.201 1.00 15.20 H new ATOM 0 HB VAL A 26 -4.948 39.868 -7.456 1.00 41.21 H new ATOM 0 HG11 VAL A 26 -2.778 38.723 -7.658 1.00 35.54 H new ATOM 0 HG12 VAL A 26 -3.211 39.025 -5.958 1.00 35.54 H new ATOM 0 HG13 VAL A 26 -3.390 37.393 -6.646 1.00 35.54 H new ATOM 0 HG21 VAL A 26 -4.540 38.344 -9.347 1.00 15.04 H new ATOM 0 HG22 VAL A 26 -5.226 36.999 -8.405 1.00 15.04 H new ATOM 0 HG23 VAL A 26 -6.257 38.371 -8.878 1.00 15.04 H new HETATM 431 N NH2 A 27 -8.137 38.458 -7.049 1.00 61.11 N TER 434 NH2 A 27