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= -0.139 X(o=-0.14,f=-0.034) USER MOD Single : A 12 GLN : amide:sc= -0.025 K(o=-0.025,f=-1.5!) 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 -170:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.0432 X(o=-0.043,f=-0.043) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.143 9.891 -8.720 1.00 11.13 C HETATM 2 O ACE A 1 0.641 10.092 -7.613 1.00 44.34 O HETATM 3 CH3 ACE A 1 0.340 9.945 -9.974 1.00 2.41 C HETATM 0 H1 ACE A 1 0.743 10.716 -10.631 1.00 2.41 H new HETATM 0 H2 ACE A 1 0.386 8.979 -10.477 1.00 2.41 H new HETATM 0 H3 ACE A 1 -0.697 10.179 -9.732 1.00 2.41 H new ATOM 7 N LYS A 2 2.431 9.611 -8.889 1.00 33.11 N ATOM 8 CA LYS A 2 3.350 9.523 -7.760 1.00 73.13 C ATOM 9 C LYS A 2 2.879 8.476 -6.756 1.00 10.24 C ATOM 10 O LYS A 2 2.503 8.807 -5.631 1.00 23.22 O ATOM 11 CB LYS A 2 3.477 10.884 -7.073 1.00 3.13 C ATOM 12 CG LYS A 2 3.900 12.002 -8.010 1.00 64.22 C ATOM 13 CD LYS A 2 3.840 13.357 -7.325 1.00 63.23 C ATOM 14 CE LYS A 2 5.142 14.126 -7.495 1.00 73.53 C ATOM 15 NZ LYS A 2 4.928 15.598 -7.432 1.00 64.05 N ATOM 0 H LYS A 2 2.862 9.441 -9.798 1.00 33.11 H new ATOM 0 HA LYS A 2 4.326 9.222 -8.140 1.00 73.13 H new ATOM 0 HB2 LYS A 2 2.520 11.144 -6.620 1.00 3.13 H new ATOM 0 HB3 LYS A 2 4.202 10.806 -6.263 1.00 3.13 H new ATOM 0 HG2 LYS A 2 4.914 11.817 -8.364 1.00 64.22 H new ATOM 0 HG3 LYS A 2 3.252 12.008 -8.887 1.00 64.22 H new ATOM 0 HD2 LYS A 2 3.016 13.939 -7.738 1.00 63.23 H new ATOM 0 HD3 LYS A 2 3.633 13.220 -6.264 1.00 63.23 H new ATOM 0 HE2 LYS A 2 5.845 13.827 -6.717 1.00 73.53 H new ATOM 0 HE3 LYS A 2 5.596 13.865 -8.451 1.00 73.53 H new ATOM 0 HZ1 LYS A 2 5.838 16.087 -7.552 1.00 64.05 H new ATOM 0 HZ2 LYS A 2 4.277 15.887 -8.190 1.00 64.05 H new ATOM 0 HZ3 LYS A 2 4.519 15.850 -6.510 1.00 64.05 H new ATOM 29 N ARG A 3 2.903 7.213 -7.168 1.00 44.25 N ATOM 30 CA ARG A 3 2.479 6.118 -6.304 1.00 43.50 C ATOM 31 C ARG A 3 3.684 5.423 -5.676 1.00 40.34 C ATOM 32 O ARG A 3 3.579 4.298 -5.188 1.00 34.10 O ATOM 33 CB ARG A 3 1.649 5.107 -7.096 1.00 60.03 C ATOM 34 CG ARG A 3 0.296 4.808 -6.473 1.00 15.35 C ATOM 35 CD ARG A 3 0.442 4.079 -5.146 1.00 41.21 C ATOM 36 NE ARG A 3 -0.852 3.782 -4.539 1.00 14.33 N ATOM 37 CZ ARG A 3 -0.992 3.243 -3.333 1.00 0.33 C ATOM 38 NH1 ARG A 3 0.078 2.944 -2.609 1.00 12.12 N ATOM 39 NH2 ARG A 3 -2.204 3.003 -2.848 1.00 63.23 N ATOM 0 H ARG A 3 3.212 6.922 -8.096 1.00 44.25 H new ATOM 0 HA ARG A 3 1.865 6.535 -5.506 1.00 43.50 H new ATOM 0 HB2 ARG A 3 1.498 5.486 -8.107 1.00 60.03 H new ATOM 0 HB3 ARG A 3 2.212 4.178 -7.185 1.00 60.03 H new ATOM 0 HG2 ARG A 3 -0.249 5.739 -6.320 1.00 15.35 H new ATOM 0 HG3 ARG A 3 -0.296 4.202 -7.159 1.00 15.35 H new ATOM 0 HD2 ARG A 3 0.991 3.150 -5.301 1.00 41.21 H new ATOM 0 HD3 ARG A 3 1.032 4.688 -4.461 1.00 41.21 H new ATOM 0 HE ARG A 3 -1.695 4.000 -5.070 1.00 14.33 H new ATOM 0 HH11 ARG A 3 1.011 3.128 -2.978 1.00 12.12 H new ATOM 0 HH12 ARG A 3 -0.032 2.530 -1.683 1.00 12.12 H new ATOM 0 HH21 ARG A 3 -3.029 3.232 -3.402 1.00 63.23 H new ATOM 0 HH22 ARG A 3 -2.310 2.589 -1.922 1.00 63.23 H new ATOM 53 N ILE A 4 4.827 6.101 -5.694 1.00 31.21 N ATOM 54 CA ILE A 4 6.051 5.549 -5.126 1.00 75.53 C ATOM 55 C ILE A 4 6.849 6.621 -4.393 1.00 30.34 C ATOM 56 O ILE A 4 7.558 7.413 -5.011 1.00 2.41 O ATOM 57 CB ILE A 4 6.940 4.916 -6.213 1.00 33.20 C ATOM 58 CG1 ILE A 4 6.113 3.982 -7.099 1.00 71.03 C ATOM 59 CG2 ILE A 4 8.099 4.163 -5.577 1.00 34.20 C ATOM 60 CD1 ILE A 4 5.505 4.671 -8.301 1.00 70.30 C ATOM 0 H ILE A 4 4.931 7.033 -6.096 1.00 31.21 H new ATOM 0 HA ILE A 4 5.750 4.776 -4.418 1.00 75.53 H new ATOM 0 HB ILE A 4 7.348 5.711 -6.837 1.00 33.20 H new ATOM 0 HG12 ILE A 4 6.746 3.164 -7.441 1.00 71.03 H new ATOM 0 HG13 ILE A 4 5.316 3.540 -6.502 1.00 71.03 H new ATOM 0 HG21 ILE A 4 8.718 3.721 -6.358 1.00 34.20 H new ATOM 0 HG22 ILE A 4 8.700 4.853 -4.984 1.00 34.20 H new ATOM 0 HG23 ILE A 4 7.711 3.374 -4.932 1.00 34.20 H new ATOM 0 HD11 ILE A 4 4.933 3.949 -8.884 1.00 70.30 H new ATOM 0 HD12 ILE A 4 4.845 5.472 -7.966 1.00 70.30 H new ATOM 0 HD13 ILE A 4 6.298 5.090 -8.920 1.00 70.30 H new ATOM 72 N GLY A 5 6.729 6.638 -3.068 1.00 65.14 N ATOM 73 CA GLY A 5 7.447 7.616 -2.271 1.00 60.45 C ATOM 74 C GLY A 5 6.681 8.915 -2.120 1.00 71.20 C ATOM 75 O GLY A 5 6.450 9.626 -3.098 1.00 71.53 O ATOM 0 H GLY A 5 6.148 5.992 -2.533 1.00 65.14 H new ATOM 0 HA2 GLY A 5 7.648 7.199 -1.284 1.00 60.45 H new ATOM 0 HA3 GLY A 5 8.413 7.819 -2.734 1.00 60.45 H new ATOM 79 N VAL A 6 6.284 9.226 -0.890 1.00 40.11 N ATOM 80 CA VAL A 6 5.539 10.448 -0.614 1.00 13.43 C ATOM 81 C VAL A 6 6.044 11.125 0.655 1.00 3.33 C ATOM 82 O VAL A 6 5.346 11.169 1.668 1.00 31.11 O ATOM 83 CB VAL A 6 4.032 10.166 -0.466 1.00 72.41 C ATOM 84 CG1 VAL A 6 3.252 11.467 -0.357 1.00 43.22 C ATOM 85 CG2 VAL A 6 3.530 9.330 -1.634 1.00 40.22 C ATOM 0 H VAL A 6 6.466 8.648 -0.069 1.00 40.11 H new ATOM 0 HA VAL A 6 5.695 11.112 -1.464 1.00 13.43 H new ATOM 0 HB VAL A 6 3.875 9.599 0.452 1.00 72.41 H new ATOM 0 HG11 VAL A 6 2.190 11.247 -0.253 1.00 43.22 H new ATOM 0 HG12 VAL A 6 3.594 12.024 0.515 1.00 43.22 H new ATOM 0 HG13 VAL A 6 3.413 12.064 -1.255 1.00 43.22 H new ATOM 0 HG21 VAL A 6 2.463 9.140 -1.514 1.00 40.22 H new ATOM 0 HG22 VAL A 6 3.700 9.869 -2.566 1.00 40.22 H new ATOM 0 HG23 VAL A 6 4.067 8.382 -1.660 1.00 40.22 H new ATOM 95 N ARG A 7 7.263 11.653 0.593 1.00 75.32 N ATOM 96 CA ARG A 7 7.863 12.327 1.737 1.00 15.54 C ATOM 97 C ARG A 7 8.143 13.793 1.419 1.00 44.13 C ATOM 98 O ARG A 7 9.211 14.316 1.741 1.00 12.35 O ATOM 99 CB ARG A 7 9.159 11.626 2.148 1.00 53.31 C ATOM 100 CG ARG A 7 8.936 10.353 2.948 1.00 54.32 C ATOM 101 CD ARG A 7 9.927 10.235 4.095 1.00 40.03 C ATOM 102 NE ARG A 7 9.586 9.143 5.003 1.00 41.04 N ATOM 103 CZ ARG A 7 10.248 8.887 6.126 1.00 53.43 C ATOM 104 NH1 ARG A 7 11.280 9.642 6.478 1.00 74.14 N ATOM 105 NH2 ARG A 7 9.877 7.875 6.900 1.00 51.51 N ATOM 0 H ARG A 7 7.854 11.626 -0.238 1.00 75.32 H new ATOM 0 HA ARG A 7 7.156 12.281 2.565 1.00 15.54 H new ATOM 0 HB2 ARG A 7 9.732 11.386 1.252 1.00 53.31 H new ATOM 0 HB3 ARG A 7 9.763 12.315 2.738 1.00 53.31 H new ATOM 0 HG2 ARG A 7 7.920 10.343 3.341 1.00 54.32 H new ATOM 0 HG3 ARG A 7 9.033 9.488 2.292 1.00 54.32 H new ATOM 0 HD2 ARG A 7 10.928 10.074 3.694 1.00 40.03 H new ATOM 0 HD3 ARG A 7 9.953 11.173 4.650 1.00 40.03 H new ATOM 0 HE ARG A 7 8.796 8.544 4.762 1.00 41.04 H new ATOM 0 HH11 ARG A 7 11.567 10.421 5.886 1.00 74.14 H new ATOM 0 HH12 ARG A 7 11.787 9.443 7.341 1.00 74.14 H new ATOM 0 HH21 ARG A 7 9.083 7.293 6.633 1.00 51.51 H new ATOM 0 HH22 ARG A 7 10.386 7.679 7.762 1.00 51.51 H new ATOM 119 N LEU A 8 7.179 14.450 0.783 1.00 4.14 N ATOM 120 CA LEU A 8 7.322 15.856 0.420 1.00 24.32 C ATOM 121 C LEU A 8 7.252 16.747 1.656 1.00 52.32 C ATOM 122 O LEU A 8 6.648 16.397 2.670 1.00 4.43 O ATOM 123 CB LEU A 8 6.234 16.259 -0.576 1.00 61.44 C ATOM 124 CG LEU A 8 5.852 15.204 -1.616 1.00 45.41 C ATOM 125 CD1 LEU A 8 4.510 14.578 -1.273 1.00 55.45 C ATOM 126 CD2 LEU A 8 5.818 15.817 -3.009 1.00 33.23 C ATOM 0 H LEU A 8 6.290 14.032 0.508 1.00 4.14 H new ATOM 0 HA LEU A 8 8.299 15.988 -0.046 1.00 24.32 H new ATOM 0 HB2 LEU A 8 5.339 16.529 -0.016 1.00 61.44 H new ATOM 0 HB3 LEU A 8 6.564 17.155 -1.101 1.00 61.44 H new ATOM 0 HG LEU A 8 6.608 14.419 -1.605 1.00 45.41 H new ATOM 0 HD11 LEU A 8 4.255 13.830 -2.024 1.00 55.45 H new ATOM 0 HD12 LEU A 8 4.570 14.103 -0.294 1.00 55.45 H new ATOM 0 HD13 LEU A 8 3.742 15.351 -1.255 1.00 55.45 H new ATOM 0 HD21 LEU A 8 5.545 15.053 -3.736 1.00 33.23 H new ATOM 0 HD22 LEU A 8 5.083 16.622 -3.035 1.00 33.23 H new ATOM 0 HD23 LEU A 8 6.802 16.216 -3.255 1.00 33.23 H new ATOM 138 N PRO A 9 7.881 17.929 1.570 1.00 71.20 N ATOM 139 CA PRO A 9 7.902 18.896 2.671 1.00 54.40 C ATOM 140 C PRO A 9 6.536 19.530 2.911 1.00 13.33 C ATOM 141 O PRO A 9 5.601 19.326 2.138 1.00 41.43 O ATOM 142 CB PRO A 9 8.905 19.951 2.197 1.00 12.25 C ATOM 143 CG PRO A 9 8.879 19.858 0.711 1.00 65.41 C ATOM 144 CD PRO A 9 8.620 18.411 0.391 1.00 1.33 C ATOM 0 HA PRO A 9 8.169 18.429 3.619 1.00 54.40 H new ATOM 0 HB2 PRO A 9 8.622 20.947 2.536 1.00 12.25 H new ATOM 0 HB3 PRO A 9 9.903 19.753 2.589 1.00 12.25 H new ATOM 0 HG2 PRO A 9 8.100 20.496 0.294 1.00 65.41 H new ATOM 0 HG3 PRO A 9 9.825 20.189 0.283 1.00 65.41 H new ATOM 0 HD2 PRO A 9 8.036 18.300 -0.523 1.00 1.33 H new ATOM 0 HD3 PRO A 9 9.549 17.859 0.245 1.00 1.33 H new ATOM 152 N GLY A 10 6.427 20.301 3.989 1.00 3.23 N ATOM 153 CA GLY A 10 5.172 20.953 4.312 1.00 54.43 C ATOM 154 C GLY A 10 5.222 22.451 4.086 1.00 52.50 C ATOM 155 O GLY A 10 4.354 23.187 4.558 1.00 40.25 O ATOM 0 H GLY A 10 7.186 20.485 4.645 1.00 3.23 H new ATOM 0 HA2 GLY A 10 4.376 20.523 3.704 1.00 54.43 H new ATOM 0 HA3 GLY A 10 4.920 20.754 5.354 1.00 54.43 H new ATOM 159 N HIS A 11 6.241 22.906 3.364 1.00 23.11 N ATOM 160 CA HIS A 11 6.402 24.327 3.078 1.00 51.12 C ATOM 161 C HIS A 11 5.866 24.666 1.690 1.00 63.41 C ATOM 162 O HIS A 11 5.529 25.815 1.409 1.00 44.33 O ATOM 163 CB HIS A 11 7.874 24.726 3.180 1.00 3.34 C ATOM 164 CG HIS A 11 8.083 26.122 3.683 1.00 71.23 C ATOM 165 ND1 HIS A 11 8.489 27.161 2.872 1.00 62.40 N ATOM 166 CD2 HIS A 11 7.937 26.648 4.921 1.00 23.13 C ATOM 167 CE1 HIS A 11 8.586 28.265 3.590 1.00 22.15 C ATOM 168 NE2 HIS A 11 8.256 27.981 4.838 1.00 62.05 N ATOM 0 H HIS A 11 6.968 22.311 2.966 1.00 23.11 H new ATOM 0 HA HIS A 11 5.829 24.888 3.817 1.00 51.12 H new ATOM 0 HB2 HIS A 11 8.386 24.029 3.844 1.00 3.34 H new ATOM 0 HB3 HIS A 11 8.337 24.629 2.198 1.00 3.34 H new ATOM 0 HD2 HIS A 11 7.627 26.118 5.809 1.00 23.13 H new ATOM 0 HE1 HIS A 11 8.884 29.235 3.220 1.00 22.15 H new ATOM 0 HE2 HIS A 11 8.241 28.644 5.613 1.00 62.05 H new ATOM 176 N GLN A 12 5.792 23.657 0.827 1.00 12.14 N ATOM 177 CA GLN A 12 5.299 23.849 -0.531 1.00 53.42 C ATOM 178 C GLN A 12 3.911 24.482 -0.522 1.00 71.22 C ATOM 179 O GLN A 12 3.648 25.438 -1.252 1.00 74.32 O ATOM 180 CB GLN A 12 5.259 22.514 -1.276 1.00 34.44 C ATOM 181 CG GLN A 12 4.454 21.441 -0.558 1.00 45.34 C ATOM 182 CD GLN A 12 4.695 20.055 -1.124 1.00 10.52 C ATOM 183 OE1 GLN A 12 5.781 19.755 -1.621 1.00 13.01 O ATOM 184 NE2 GLN A 12 3.681 19.202 -1.051 1.00 34.35 N ATOM 0 H GLN A 12 6.067 22.699 1.045 1.00 12.14 H new ATOM 0 HA GLN A 12 5.983 24.524 -1.046 1.00 53.42 H new ATOM 0 HB2 GLN A 12 4.834 22.673 -2.267 1.00 34.44 H new ATOM 0 HB3 GLN A 12 6.279 22.157 -1.420 1.00 34.44 H new ATOM 0 HG2 GLN A 12 4.711 21.447 0.501 1.00 45.34 H new ATOM 0 HG3 GLN A 12 3.393 21.679 -0.630 1.00 45.34 H new ATOM 0 HE21 GLN A 12 2.799 19.494 -0.631 1.00 34.35 H new ATOM 0 HE22 GLN A 12 3.784 18.255 -1.415 1.00 34.35 H new ATOM 193 N LYS A 13 3.026 23.942 0.309 1.00 54.04 N ATOM 194 CA LYS A 13 1.664 24.453 0.414 1.00 1.14 C ATOM 195 C LYS A 13 1.664 25.916 0.847 1.00 62.12 C ATOM 196 O LYS A 13 0.874 26.719 0.351 1.00 12.34 O ATOM 197 CB LYS A 13 0.859 23.616 1.411 1.00 70.24 C ATOM 198 CG LYS A 13 -0.154 22.695 0.752 1.00 14.54 C ATOM 199 CD LYS A 13 -0.394 21.446 1.583 1.00 72.45 C ATOM 200 CE LYS A 13 -0.876 20.288 0.721 1.00 4.20 C ATOM 201 NZ LYS A 13 -2.098 19.649 1.283 1.00 5.02 N ATOM 0 H LYS A 13 3.227 23.150 0.920 1.00 54.04 H new ATOM 0 HA LYS A 13 1.199 24.383 -0.569 1.00 1.14 H new ATOM 0 HB2 LYS A 13 1.546 23.018 2.009 1.00 70.24 H new ATOM 0 HB3 LYS A 13 0.338 24.284 2.097 1.00 70.24 H new ATOM 0 HG2 LYS A 13 -1.095 23.227 0.613 1.00 14.54 H new ATOM 0 HG3 LYS A 13 0.201 22.411 -0.239 1.00 14.54 H new ATOM 0 HD2 LYS A 13 0.528 21.163 2.092 1.00 72.45 H new ATOM 0 HD3 LYS A 13 -1.133 21.658 2.356 1.00 72.45 H new ATOM 0 HE2 LYS A 13 -1.085 20.648 -0.286 1.00 4.20 H new ATOM 0 HE3 LYS A 13 -0.084 19.544 0.636 1.00 4.20 H new ATOM 0 HZ1 LYS A 13 -2.394 18.865 0.667 1.00 5.02 H new ATOM 0 HZ2 LYS A 13 -1.892 19.283 2.234 1.00 5.02 H new ATOM 0 HZ3 LYS A 13 -2.862 20.352 1.341 1.00 5.02 H new ATOM 215 N ARG A 14 2.556 26.255 1.772 1.00 20.41 N ATOM 216 CA ARG A 14 2.659 27.621 2.270 1.00 34.14 C ATOM 217 C ARG A 14 2.957 28.593 1.133 1.00 1.52 C ATOM 218 O ARG A 14 2.690 29.791 1.241 1.00 23.33 O ATOM 219 CB ARG A 14 3.751 27.717 3.337 1.00 34.45 C ATOM 220 CG ARG A 14 4.041 29.140 3.785 1.00 23.45 C ATOM 221 CD ARG A 14 5.301 29.684 3.130 1.00 60.30 C ATOM 222 NE ARG A 14 5.184 31.105 2.814 1.00 33.32 N ATOM 223 CZ ARG A 14 5.276 32.069 3.723 1.00 43.53 C ATOM 224 NH1 ARG A 14 5.487 31.767 4.996 1.00 12.33 N ATOM 225 NH2 ARG A 14 5.159 33.340 3.358 1.00 71.34 N ATOM 0 H ARG A 14 3.218 25.602 2.192 1.00 20.41 H new ATOM 0 HA ARG A 14 1.701 27.892 2.715 1.00 34.14 H new ATOM 0 HB2 ARG A 14 3.454 27.126 4.203 1.00 34.45 H new ATOM 0 HB3 ARG A 14 4.668 27.274 2.948 1.00 34.45 H new ATOM 0 HG2 ARG A 14 3.195 29.781 3.536 1.00 23.45 H new ATOM 0 HG3 ARG A 14 4.153 29.166 4.869 1.00 23.45 H new ATOM 0 HD2 ARG A 14 6.151 29.529 3.795 1.00 60.30 H new ATOM 0 HD3 ARG A 14 5.505 29.125 2.217 1.00 60.30 H new ATOM 0 HE ARG A 14 5.023 31.372 1.843 1.00 33.32 H new ATOM 0 HH11 ARG A 14 5.579 30.792 5.280 1.00 12.33 H new ATOM 0 HH12 ARG A 14 5.557 32.510 5.692 1.00 12.33 H new ATOM 0 HH21 ARG A 14 4.998 33.577 2.379 1.00 71.34 H new ATOM 0 HH22 ARG A 14 5.230 34.080 4.057 1.00 71.34 H new ATOM 239 N ILE A 15 3.512 28.071 0.045 1.00 71.31 N ATOM 240 CA ILE A 15 3.846 28.893 -1.112 1.00 32.53 C ATOM 241 C ILE A 15 2.651 29.034 -2.049 1.00 23.20 C ATOM 242 O ILE A 15 2.359 30.125 -2.538 1.00 34.52 O ATOM 243 CB ILE A 15 5.033 28.304 -1.897 1.00 2.15 C ATOM 244 CG1 ILE A 15 6.268 28.205 -0.998 1.00 52.31 C ATOM 245 CG2 ILE A 15 5.330 29.154 -3.123 1.00 65.41 C ATOM 246 CD1 ILE A 15 7.072 26.942 -1.213 1.00 41.42 C ATOM 0 H ILE A 15 3.740 27.082 -0.060 1.00 71.31 H new ATOM 0 HA ILE A 15 4.124 29.876 -0.732 1.00 32.53 H new ATOM 0 HB ILE A 15 4.768 27.301 -2.230 1.00 2.15 H new ATOM 0 HG12 ILE A 15 6.908 29.069 -1.178 1.00 52.31 H new ATOM 0 HG13 ILE A 15 5.953 28.253 0.045 1.00 52.31 H new ATOM 0 HG21 ILE A 15 6.171 28.725 -3.668 1.00 65.41 H new ATOM 0 HG22 ILE A 15 4.453 29.178 -3.770 1.00 65.41 H new ATOM 0 HG23 ILE A 15 5.579 30.168 -2.811 1.00 65.41 H new ATOM 0 HD11 ILE A 15 7.932 26.939 -0.543 1.00 41.42 H new ATOM 0 HD12 ILE A 15 6.447 26.073 -1.005 1.00 41.42 H new ATOM 0 HD13 ILE A 15 7.417 26.902 -2.246 1.00 41.42 H new ATOM 258 N ALA A 16 1.964 27.923 -2.294 1.00 13.22 N ATOM 259 CA ALA A 16 0.798 27.924 -3.169 1.00 63.42 C ATOM 260 C ALA A 16 -0.349 28.718 -2.555 1.00 35.31 C ATOM 261 O ALA A 16 -1.246 29.179 -3.261 1.00 50.15 O ATOM 262 CB ALA A 16 0.358 26.497 -3.463 1.00 1.04 C ATOM 0 H ALA A 16 2.195 27.011 -1.899 1.00 13.22 H new ATOM 0 HA ALA A 16 1.078 28.407 -4.105 1.00 63.42 H new ATOM 0 HB1 ALA A 16 -0.514 26.513 -4.117 1.00 1.04 H new ATOM 0 HB2 ALA A 16 1.170 25.959 -3.953 1.00 1.04 H new ATOM 0 HB3 ALA A 16 0.102 25.996 -2.530 1.00 1.04 H new ATOM 268 N TYR A 17 -0.316 28.873 -1.236 1.00 71.41 N ATOM 269 CA TYR A 17 -1.356 29.608 -0.526 1.00 43.44 C ATOM 270 C TYR A 17 -0.941 31.060 -0.304 1.00 22.40 C ATOM 271 O TYR A 17 -1.785 31.949 -0.194 1.00 71.41 O ATOM 272 CB TYR A 17 -1.656 28.941 0.817 1.00 70.34 C ATOM 273 CG TYR A 17 -2.854 29.526 1.529 1.00 34.22 C ATOM 274 CD1 TYR A 17 -2.699 30.513 2.494 1.00 13.53 C ATOM 275 CD2 TYR A 17 -4.141 29.091 1.238 1.00 33.34 C ATOM 276 CE1 TYR A 17 -3.791 31.051 3.148 1.00 30.35 C ATOM 277 CE2 TYR A 17 -5.239 29.623 1.886 1.00 1.15 C ATOM 278 CZ TYR A 17 -5.059 30.603 2.841 1.00 63.42 C ATOM 279 OH TYR A 17 -6.149 31.135 3.490 1.00 74.54 O ATOM 0 H TYR A 17 0.420 28.499 -0.637 1.00 71.41 H new ATOM 0 HA TYR A 17 -2.257 29.595 -1.139 1.00 43.44 H new ATOM 0 HB2 TYR A 17 -1.824 27.876 0.655 1.00 70.34 H new ATOM 0 HB3 TYR A 17 -0.781 29.031 1.461 1.00 70.34 H new ATOM 0 HD1 TYR A 17 -1.708 30.866 2.737 1.00 13.53 H new ATOM 0 HD2 TYR A 17 -4.286 28.323 0.492 1.00 33.34 H new ATOM 0 HE1 TYR A 17 -3.652 31.818 3.895 1.00 30.35 H new ATOM 0 HE2 TYR A 17 -6.233 29.274 1.647 1.00 1.15 H new ATOM 0 HH TYR A 17 -6.967 30.711 3.156 1.00 74.54 H new ATOM 289 N SER A 18 0.367 31.291 -0.239 1.00 55.24 N ATOM 290 CA SER A 18 0.895 32.633 -0.027 1.00 45.41 C ATOM 291 C SER A 18 0.837 33.450 -1.314 1.00 55.42 C ATOM 292 O SER A 18 0.766 34.680 -1.281 1.00 22.34 O ATOM 293 CB SER A 18 2.337 32.562 0.479 1.00 23.04 C ATOM 294 OG SER A 18 2.957 33.836 0.435 1.00 21.40 O ATOM 0 H SER A 18 1.079 30.567 -0.330 1.00 55.24 H new ATOM 0 HA SER A 18 0.277 33.125 0.724 1.00 45.41 H new ATOM 0 HB2 SER A 18 2.349 32.184 1.501 1.00 23.04 H new ATOM 0 HB3 SER A 18 2.904 31.857 -0.128 1.00 23.04 H new ATOM 0 HG SER A 18 3.916 33.739 0.611 1.00 21.40 H new ATOM 300 N LEU A 19 0.866 32.759 -2.448 1.00 72.11 N ATOM 301 CA LEU A 19 0.816 33.419 -3.748 1.00 73.32 C ATOM 302 C LEU A 19 -0.627 33.643 -4.190 1.00 70.50 C ATOM 303 O LEU A 19 -0.966 34.698 -4.728 1.00 35.54 O ATOM 304 CB LEU A 19 1.558 32.585 -4.794 1.00 51.12 C ATOM 305 CG LEU A 19 2.878 33.166 -5.302 1.00 53.45 C ATOM 306 CD1 LEU A 19 3.915 33.188 -4.190 1.00 51.25 C ATOM 307 CD2 LEU A 19 3.388 32.369 -6.494 1.00 54.54 C ATOM 0 H LEU A 19 0.924 31.742 -2.494 1.00 72.11 H new ATOM 0 HA LEU A 19 1.303 34.390 -3.654 1.00 73.32 H new ATOM 0 HB2 LEU A 19 1.757 31.600 -4.370 1.00 51.12 H new ATOM 0 HB3 LEU A 19 0.897 32.437 -5.648 1.00 51.12 H new ATOM 0 HG LEU A 19 2.701 34.192 -5.625 1.00 53.45 H new ATOM 0 HD11 LEU A 19 4.848 33.605 -4.570 1.00 51.25 H new ATOM 0 HD12 LEU A 19 3.552 33.803 -3.366 1.00 51.25 H new ATOM 0 HD13 LEU A 19 4.090 32.172 -3.835 1.00 51.25 H new ATOM 0 HD21 LEU A 19 4.328 32.797 -6.842 1.00 54.54 H new ATOM 0 HD22 LEU A 19 3.549 31.333 -6.197 1.00 54.54 H new ATOM 0 HD23 LEU A 19 2.653 32.406 -7.298 1.00 54.54 H new ATOM 319 N LEU A 20 -1.473 32.645 -3.958 1.00 63.42 N ATOM 320 CA LEU A 20 -2.881 32.733 -4.330 1.00 64.22 C ATOM 321 C LEU A 20 -3.665 33.545 -3.305 1.00 1.04 C ATOM 322 O LEU A 20 -4.865 33.768 -3.460 1.00 44.13 O ATOM 323 CB LEU A 20 -3.483 31.333 -4.458 1.00 34.32 C ATOM 324 CG LEU A 20 -3.523 30.745 -5.869 1.00 12.21 C ATOM 325 CD1 LEU A 20 -4.332 31.639 -6.796 1.00 71.45 C ATOM 326 CD2 LEU A 20 -2.113 30.553 -6.407 1.00 4.13 C ATOM 0 H LEU A 20 -1.208 31.766 -3.514 1.00 63.42 H new ATOM 0 HA LEU A 20 -2.946 33.239 -5.293 1.00 64.22 H new ATOM 0 HB2 LEU A 20 -2.915 30.656 -3.820 1.00 34.32 H new ATOM 0 HB3 LEU A 20 -4.501 31.360 -4.068 1.00 34.32 H new ATOM 0 HG LEU A 20 -4.008 29.770 -5.822 1.00 12.21 H new ATOM 0 HD11 LEU A 20 -4.350 31.205 -7.796 1.00 71.45 H new ATOM 0 HD12 LEU A 20 -5.351 31.726 -6.420 1.00 71.45 H new ATOM 0 HD13 LEU A 20 -3.875 32.628 -6.838 1.00 71.45 H new ATOM 0 HD21 LEU A 20 -2.161 30.134 -7.412 1.00 4.13 H new ATOM 0 HD22 LEU A 20 -1.602 31.515 -6.439 1.00 4.13 H new ATOM 0 HD23 LEU A 20 -1.565 29.872 -5.756 1.00 4.13 H new ATOM 338 N GLY A 21 -2.977 33.987 -2.256 1.00 32.22 N ATOM 339 CA GLY A 21 -3.625 34.771 -1.221 1.00 51.40 C ATOM 340 C GLY A 21 -3.280 36.245 -1.309 1.00 24.34 C ATOM 341 O GLY A 21 -4.007 37.093 -0.789 1.00 62.44 O ATOM 0 H GLY A 21 -1.983 33.816 -2.105 1.00 32.22 H new ATOM 0 HA2 GLY A 21 -4.705 34.648 -1.299 1.00 51.40 H new ATOM 0 HA3 GLY A 21 -3.331 34.390 -0.243 1.00 51.40 H new ATOM 345 N LEU A 22 -2.166 36.552 -1.965 1.00 75.54 N ATOM 346 CA LEU A 22 -1.724 37.933 -2.118 1.00 54.30 C ATOM 347 C LEU A 22 -1.811 38.375 -3.575 1.00 52.04 C ATOM 348 O LEU A 22 -1.939 39.564 -3.869 1.00 34.22 O ATOM 349 CB LEU A 22 -0.290 38.090 -1.610 1.00 62.45 C ATOM 350 CG LEU A 22 -0.021 39.303 -0.720 1.00 53.52 C ATOM 351 CD1 LEU A 22 -0.753 39.165 0.606 1.00 42.21 C ATOM 352 CD2 LEU A 22 1.473 39.477 -0.492 1.00 21.05 C ATOM 0 H LEU A 22 -1.553 35.863 -2.399 1.00 75.54 H new ATOM 0 HA LEU A 22 -2.384 38.567 -1.526 1.00 54.30 H new ATOM 0 HB2 LEU A 22 -0.022 37.191 -1.055 1.00 62.45 H new ATOM 0 HB3 LEU A 22 0.375 38.142 -2.472 1.00 62.45 H new ATOM 0 HG LEU A 22 -0.396 40.192 -1.227 1.00 53.52 H new ATOM 0 HD11 LEU A 22 -0.550 40.038 1.226 1.00 42.21 H new ATOM 0 HD12 LEU A 22 -1.825 39.091 0.424 1.00 42.21 H new ATOM 0 HD13 LEU A 22 -0.410 38.267 1.119 1.00 42.21 H new ATOM 0 HD21 LEU A 22 1.645 40.345 0.144 1.00 21.05 H new ATOM 0 HD22 LEU A 22 1.873 38.587 -0.007 1.00 21.05 H new ATOM 0 HD23 LEU A 22 1.973 39.624 -1.450 1.00 21.05 H new ATOM 364 N LYS A 23 -1.743 37.410 -4.486 1.00 24.32 N ATOM 365 CA LYS A 23 -1.817 37.697 -5.913 1.00 62.14 C ATOM 366 C LYS A 23 -3.231 37.473 -6.441 1.00 4.55 C ATOM 367 O LYS A 23 -3.509 37.709 -7.616 1.00 72.45 O ATOM 368 CB LYS A 23 -0.829 36.818 -6.684 1.00 30.44 C ATOM 369 CG LYS A 23 0.556 36.772 -6.063 1.00 25.11 C ATOM 370 CD LYS A 23 1.241 38.127 -6.126 1.00 14.25 C ATOM 371 CE LYS A 23 2.216 38.313 -4.973 1.00 53.21 C ATOM 372 NZ LYS A 23 3.566 38.722 -5.449 1.00 51.45 N ATOM 0 H LYS A 23 -1.637 36.421 -4.260 1.00 24.32 H new ATOM 0 HA LYS A 23 -1.554 38.744 -6.061 1.00 62.14 H new ATOM 0 HB2 LYS A 23 -1.226 35.804 -6.742 1.00 30.44 H new ATOM 0 HB3 LYS A 23 -0.748 37.188 -7.706 1.00 30.44 H new ATOM 0 HG2 LYS A 23 0.479 36.450 -5.024 1.00 25.11 H new ATOM 0 HG3 LYS A 23 1.164 36.031 -6.582 1.00 25.11 H new ATOM 0 HD2 LYS A 23 1.773 38.223 -7.073 1.00 14.25 H new ATOM 0 HD3 LYS A 23 0.490 38.917 -6.100 1.00 14.25 H new ATOM 0 HE2 LYS A 23 1.829 39.067 -4.288 1.00 53.21 H new ATOM 0 HE3 LYS A 23 2.296 37.382 -4.411 1.00 53.21 H new ATOM 0 HZ1 LYS A 23 4.201 38.838 -4.634 1.00 51.45 H new ATOM 0 HZ2 LYS A 23 3.947 37.991 -6.083 1.00 51.45 H new ATOM 0 HZ3 LYS A 23 3.494 39.623 -5.963 1.00 51.45 H new ATOM 386 N ASP A 24 -4.119 37.020 -5.563 1.00 72.14 N ATOM 387 CA ASP A 24 -5.505 36.767 -5.940 1.00 52.42 C ATOM 388 C ASP A 24 -6.455 37.663 -5.151 1.00 2.03 C ATOM 389 O ASP A 24 -7.530 38.019 -5.632 1.00 1.42 O ATOM 390 CB ASP A 24 -5.859 35.298 -5.708 1.00 75.32 C ATOM 391 CG ASP A 24 -6.845 34.771 -6.733 1.00 22.01 C ATOM 392 OD1 ASP A 24 -8.022 34.562 -6.372 1.00 31.33 O ATOM 393 OD2 ASP A 24 -6.439 34.569 -7.896 1.00 71.13 O ATOM 0 H ASP A 24 -3.904 36.821 -4.586 1.00 72.14 H new ATOM 0 HA ASP A 24 -5.615 36.996 -7.000 1.00 52.42 H new ATOM 0 HB2 ASP A 24 -4.949 34.698 -5.741 1.00 75.32 H new ATOM 0 HB3 ASP A 24 -6.281 35.182 -4.710 1.00 75.32 H new ATOM 398 N GLN A 25 -6.050 38.022 -3.937 1.00 23.54 N ATOM 399 CA GLN A 25 -6.866 38.874 -3.080 1.00 61.13 C ATOM 400 C GLN A 25 -6.752 40.336 -3.500 1.00 21.22 C ATOM 401 O GLN A 25 -7.512 41.187 -3.037 1.00 24.55 O ATOM 402 CB GLN A 25 -6.445 38.716 -1.618 1.00 51.41 C ATOM 403 CG GLN A 25 -6.883 37.399 -0.998 1.00 2.44 C ATOM 404 CD GLN A 25 -8.375 37.345 -0.735 1.00 41.32 C ATOM 405 OE1 GLN A 25 -9.104 36.594 -1.384 1.00 11.52 O ATOM 406 NE2 GLN A 25 -8.838 38.143 0.220 1.00 4.21 N ATOM 0 H GLN A 25 -5.162 37.736 -3.525 1.00 23.54 H new ATOM 0 HA GLN A 25 -7.906 38.564 -3.186 1.00 61.13 H new ATOM 0 HB2 GLN A 25 -5.360 38.797 -1.550 1.00 51.41 H new ATOM 0 HB3 GLN A 25 -6.863 39.538 -1.037 1.00 51.41 H new ATOM 0 HG2 GLN A 25 -6.605 36.580 -1.661 1.00 2.44 H new ATOM 0 HG3 GLN A 25 -6.347 37.247 -0.061 1.00 2.44 H new ATOM 0 HE21 GLN A 25 -8.198 38.749 0.733 1.00 4.21 H new ATOM 0 HE22 GLN A 25 -9.834 38.150 0.441 1.00 4.21 H new ATOM 415 N VAL A 26 -5.797 40.621 -4.380 1.00 12.13 N ATOM 416 CA VAL A 26 -5.584 41.980 -4.863 1.00 1.24 C ATOM 417 C VAL A 26 -6.836 42.526 -5.540 1.00 31.32 C ATOM 418 O VAL A 26 -7.047 43.737 -5.531 1.00 4.53 O ATOM 419 CB VAL A 26 -4.407 42.045 -5.855 1.00 14.35 C ATOM 420 CG1 VAL A 26 -3.082 41.922 -5.119 1.00 65.45 C ATOM 421 CG2 VAL A 26 -4.543 40.961 -6.913 1.00 22.01 C ATOM 0 H VAL A 26 -5.159 39.929 -4.773 1.00 12.13 H new ATOM 0 HA VAL A 26 -5.350 42.592 -3.992 1.00 1.24 H new ATOM 0 HB VAL A 26 -4.428 43.013 -6.356 1.00 14.35 H new ATOM 0 HG11 VAL A 26 -2.262 41.970 -5.835 1.00 65.45 H new ATOM 0 HG12 VAL A 26 -2.986 42.738 -4.403 1.00 65.45 H new ATOM 0 HG13 VAL A 26 -3.047 40.969 -4.590 1.00 65.45 H new ATOM 0 HG21 VAL A 26 -3.703 41.021 -7.606 1.00 22.01 H new ATOM 0 HG22 VAL A 26 -4.548 39.982 -6.433 1.00 22.01 H new ATOM 0 HG23 VAL A 26 -5.475 41.101 -7.460 1.00 22.01 H new HETATM 431 N NH2 A 27 -7.632 41.630 -6.106 1.00 22.11 N TER 434 NH2 A 27