USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 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 GLU N :NH3+ -108:sc= 0.0627 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00995 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 70:sc= 0.324 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= -0.0101 USER MOD Single : A 23 SER OG : rot -91:sc= 0.0668 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 16.745 -1.760 4.204 1.00 0.00 N ATOM 2 CA GLU A 1 15.964 -1.591 2.951 1.00 0.00 C ATOM 3 C GLU A 1 15.999 -0.144 2.470 1.00 0.00 C ATOM 4 O GLU A 1 16.666 0.702 3.065 1.00 0.00 O ATOM 5 CB GLU A 1 14.521 -2.026 3.214 1.00 0.00 C ATOM 6 CG GLU A 1 14.255 -3.485 2.883 1.00 0.00 C ATOM 7 CD GLU A 1 14.134 -4.352 4.121 1.00 0.00 C ATOM 8 OE1 GLU A 1 13.219 -4.103 4.933 1.00 0.00 O ATOM 9 OE2 GLU A 1 14.956 -5.279 4.279 1.00 0.00 O ATOM 0 H1 GLU A 1 17.622 -2.279 3.999 1.00 0.00 H new ATOM 0 H2 GLU A 1 16.979 -0.826 4.596 1.00 0.00 H new ATOM 0 H3 GLU A 1 16.181 -2.294 4.896 1.00 0.00 H new ATOM 0 HA GLU A 1 16.406 -2.207 2.168 1.00 0.00 H new ATOM 0 HB2 GLU A 1 14.283 -1.851 4.263 1.00 0.00 H new ATOM 0 HB3 GLU A 1 13.849 -1.401 2.626 1.00 0.00 H new ATOM 0 HG2 GLU A 1 13.337 -3.560 2.301 1.00 0.00 H new ATOM 0 HG3 GLU A 1 15.062 -3.864 2.256 1.00 0.00 H new ATOM 18 N SER A 2 15.277 0.132 1.389 1.00 0.00 N ATOM 19 CA SER A 2 15.225 1.476 0.826 1.00 0.00 C ATOM 20 C SER A 2 13.848 2.102 1.037 1.00 0.00 C ATOM 21 O SER A 2 12.884 1.406 1.357 1.00 0.00 O ATOM 22 CB SER A 2 15.558 1.440 -0.667 1.00 0.00 C ATOM 23 OG SER A 2 15.290 0.162 -1.219 1.00 0.00 O ATOM 0 H SER A 2 14.720 -0.558 0.885 1.00 0.00 H new ATOM 0 HA SER A 2 15.965 2.087 1.342 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.973 2.196 -1.191 1.00 0.00 H new ATOM 0 HB3 SER A 2 16.609 1.690 -0.815 1.00 0.00 H new ATOM 0 HG SER A 2 15.509 0.166 -2.174 1.00 0.00 H new ATOM 29 N PRO A 3 13.737 3.430 0.859 1.00 0.00 N ATOM 30 CA PRO A 3 12.469 4.147 1.032 1.00 0.00 C ATOM 31 C PRO A 3 11.454 3.795 -0.051 1.00 0.00 C ATOM 32 O PRO A 3 10.245 3.856 0.174 1.00 0.00 O ATOM 33 CB PRO A 3 12.873 5.619 0.928 1.00 0.00 C ATOM 34 CG PRO A 3 14.128 5.614 0.126 1.00 0.00 C ATOM 35 CD PRO A 3 14.837 4.335 0.477 1.00 0.00 C ATOM 0 HA PRO A 3 11.982 3.892 1.973 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.096 6.209 0.442 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.035 6.055 1.914 1.00 0.00 H new ATOM 0 HG2 PRO A 3 13.910 5.659 -0.941 1.00 0.00 H new ATOM 0 HG3 PRO A 3 14.746 6.480 0.362 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.404 3.944 -0.368 1.00 0.00 H new ATOM 0 HD3 PRO A 3 15.543 4.478 1.295 1.00 0.00 H new ATOM 43 N GLU A 4 11.954 3.427 -1.227 1.00 0.00 N ATOM 44 CA GLU A 4 11.090 3.065 -2.345 1.00 0.00 C ATOM 45 C GLU A 4 10.206 1.875 -1.985 1.00 0.00 C ATOM 46 O GLU A 4 9.021 1.846 -2.317 1.00 0.00 O ATOM 47 CB GLU A 4 11.931 2.737 -3.580 1.00 0.00 C ATOM 48 CG GLU A 4 12.156 3.928 -4.497 1.00 0.00 C ATOM 49 CD GLU A 4 11.300 3.871 -5.747 1.00 0.00 C ATOM 50 OE1 GLU A 4 11.099 2.758 -6.278 1.00 0.00 O ATOM 51 OE2 GLU A 4 10.832 4.938 -6.196 1.00 0.00 O ATOM 0 H GLU A 4 12.952 3.372 -1.430 1.00 0.00 H new ATOM 0 HA GLU A 4 10.448 3.917 -2.568 1.00 0.00 H new ATOM 0 HB2 GLU A 4 12.898 2.349 -3.258 1.00 0.00 H new ATOM 0 HB3 GLU A 4 11.440 1.943 -4.143 1.00 0.00 H new ATOM 0 HG2 GLU A 4 11.938 4.847 -3.953 1.00 0.00 H new ATOM 0 HG3 GLU A 4 13.207 3.969 -4.782 1.00 0.00 H new ATOM 58 N GLN A 5 10.792 0.895 -1.304 1.00 0.00 N ATOM 59 CA GLN A 5 10.062 -0.297 -0.897 1.00 0.00 C ATOM 60 C GLN A 5 8.865 0.069 -0.024 1.00 0.00 C ATOM 61 O GLN A 5 7.794 -0.525 -0.142 1.00 0.00 O ATOM 62 CB GLN A 5 10.991 -1.246 -0.141 1.00 0.00 C ATOM 63 CG GLN A 5 12.255 -1.600 -0.909 1.00 0.00 C ATOM 64 CD GLN A 5 12.116 -2.887 -1.697 1.00 0.00 C ATOM 65 OE1 GLN A 5 11.786 -2.871 -2.883 1.00 0.00 O ATOM 66 NE2 GLN A 5 12.368 -4.014 -1.040 1.00 0.00 N ATOM 0 H GLN A 5 11.772 0.905 -1.023 1.00 0.00 H new ATOM 0 HA GLN A 5 9.692 -0.795 -1.793 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.269 -0.789 0.809 1.00 0.00 H new ATOM 0 HB3 GLN A 5 10.449 -2.162 0.093 1.00 0.00 H new ATOM 0 HG2 GLN A 5 12.502 -0.786 -1.590 1.00 0.00 H new ATOM 0 HG3 GLN A 5 13.086 -1.694 -0.210 1.00 0.00 H new ATOM 0 HE21 GLN A 5 12.639 -3.982 -0.057 1.00 0.00 H new ATOM 0 HE22 GLN A 5 12.291 -4.911 -1.519 1.00 0.00 H new ATOM 75 N ARG A 6 9.056 1.051 0.850 1.00 0.00 N ATOM 76 CA ARG A 6 7.992 1.498 1.741 1.00 0.00 C ATOM 77 C ARG A 6 6.812 2.044 0.943 1.00 0.00 C ATOM 78 O ARG A 6 5.662 1.686 1.194 1.00 0.00 O ATOM 79 CB ARG A 6 8.518 2.563 2.702 1.00 0.00 C ATOM 80 CG ARG A 6 8.551 2.111 4.153 1.00 0.00 C ATOM 81 CD ARG A 6 7.264 2.469 4.879 1.00 0.00 C ATOM 82 NE ARG A 6 6.385 1.313 5.037 1.00 0.00 N ATOM 83 CZ ARG A 6 6.557 0.370 5.961 1.00 0.00 C ATOM 84 NH1 ARG A 6 7.573 0.444 6.812 1.00 0.00 N ATOM 85 NH2 ARG A 6 5.711 -0.648 6.035 1.00 0.00 N ATOM 0 H ARG A 6 9.937 1.552 0.960 1.00 0.00 H new ATOM 0 HA ARG A 6 7.648 0.641 2.320 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.524 2.851 2.397 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.894 3.453 2.622 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.706 1.033 4.196 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.397 2.575 4.660 1.00 0.00 H new ATOM 0 HD2 ARG A 6 7.503 2.879 5.860 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.741 3.249 4.326 1.00 0.00 H new ATOM 0 HE ARG A 6 5.592 1.223 4.402 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.226 1.226 6.760 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.701 -0.281 7.518 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.928 -0.709 5.384 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.843 -1.370 6.743 1.00 0.00 H new ATOM 99 N ALA A 7 7.106 2.911 -0.021 1.00 0.00 N ATOM 100 CA ALA A 7 6.070 3.505 -0.857 1.00 0.00 C ATOM 101 C ALA A 7 5.315 2.434 -1.636 1.00 0.00 C ATOM 102 O ALA A 7 4.095 2.506 -1.784 1.00 0.00 O ATOM 103 CB ALA A 7 6.680 4.523 -1.809 1.00 0.00 C ATOM 0 H ALA A 7 8.053 3.217 -0.242 1.00 0.00 H new ATOM 0 HA ALA A 7 5.358 4.014 -0.207 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.895 4.959 -2.427 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.169 5.310 -1.235 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.413 4.030 -2.447 1.00 0.00 H new ATOM 109 N THR A 8 6.046 1.440 -2.130 1.00 0.00 N ATOM 110 CA THR A 8 5.446 0.354 -2.890 1.00 0.00 C ATOM 111 C THR A 8 4.417 -0.392 -2.048 1.00 0.00 C ATOM 112 O THR A 8 3.226 -0.395 -2.362 1.00 0.00 O ATOM 113 CB THR A 8 6.527 -0.605 -3.366 1.00 0.00 C ATOM 114 OG1 THR A 8 7.739 0.085 -3.612 1.00 0.00 O ATOM 115 CG2 THR A 8 6.154 -1.349 -4.629 1.00 0.00 C ATOM 0 H THR A 8 7.057 1.366 -2.016 1.00 0.00 H new ATOM 0 HA THR A 8 4.937 0.778 -3.756 1.00 0.00 H new ATOM 0 HB THR A 8 6.644 -1.330 -2.560 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.126 0.380 -2.761 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.969 -2.015 -4.913 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.251 -1.934 -4.454 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.973 -0.635 -5.432 1.00 0.00 H new ATOM 123 N ARG A 9 4.884 -1.018 -0.972 1.00 0.00 N ATOM 124 CA ARG A 9 4.003 -1.761 -0.079 1.00 0.00 C ATOM 125 C ARG A 9 2.926 -0.845 0.494 1.00 0.00 C ATOM 126 O ARG A 9 1.808 -1.279 0.769 1.00 0.00 O ATOM 127 CB ARG A 9 4.809 -2.398 1.055 1.00 0.00 C ATOM 128 CG ARG A 9 4.472 -3.862 1.292 1.00 0.00 C ATOM 129 CD ARG A 9 5.621 -4.599 1.962 1.00 0.00 C ATOM 130 NE ARG A 9 5.991 -5.811 1.235 1.00 0.00 N ATOM 131 CZ ARG A 9 6.739 -5.815 0.134 1.00 0.00 C ATOM 132 NH1 ARG A 9 7.200 -4.676 -0.368 1.00 0.00 N ATOM 133 NH2 ARG A 9 7.028 -6.962 -0.466 1.00 0.00 N ATOM 0 H ARG A 9 5.866 -1.025 -0.698 1.00 0.00 H new ATOM 0 HA ARG A 9 3.519 -2.551 -0.653 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.872 -2.310 0.828 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.632 -1.839 1.974 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.580 -3.935 1.914 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.237 -4.341 0.341 1.00 0.00 H new ATOM 0 HD2 ARG A 9 6.485 -3.938 2.029 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.339 -4.860 2.982 1.00 0.00 H new ATOM 0 HE ARG A 9 5.657 -6.706 1.592 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.982 -3.791 0.090 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.773 -4.685 -1.212 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.677 -7.840 -0.084 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.601 -6.966 -1.310 1.00 0.00 H new ATOM 147 N LEU A 10 3.274 0.426 0.666 1.00 0.00 N ATOM 148 CA LEU A 10 2.341 1.410 1.199 1.00 0.00 C ATOM 149 C LEU A 10 1.228 1.692 0.196 1.00 0.00 C ATOM 150 O LEU A 10 0.054 1.765 0.559 1.00 0.00 O ATOM 151 CB LEU A 10 3.078 2.706 1.539 1.00 0.00 C ATOM 152 CG LEU A 10 3.780 2.715 2.898 1.00 0.00 C ATOM 153 CD1 LEU A 10 4.745 3.886 2.991 1.00 0.00 C ATOM 154 CD2 LEU A 10 2.759 2.770 4.024 1.00 0.00 C ATOM 0 H LEU A 10 4.197 0.798 0.443 1.00 0.00 H new ATOM 0 HA LEU A 10 1.896 1.005 2.108 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.819 2.899 0.763 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.365 3.530 1.510 1.00 0.00 H new ATOM 0 HG LEU A 10 4.351 1.792 2.998 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.236 3.877 3.964 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.496 3.802 2.205 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.196 4.820 2.870 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.276 2.776 4.984 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.161 3.676 3.929 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.108 1.898 3.968 1.00 0.00 H new ATOM 166 N LYS A 11 1.607 1.846 -1.068 1.00 0.00 N ATOM 167 CA LYS A 11 0.645 2.116 -2.128 1.00 0.00 C ATOM 168 C LYS A 11 -0.330 0.954 -2.282 1.00 0.00 C ATOM 169 O LYS A 11 -1.540 1.154 -2.378 1.00 0.00 O ATOM 170 CB LYS A 11 1.369 2.371 -3.451 1.00 0.00 C ATOM 171 CG LYS A 11 0.529 3.123 -4.470 1.00 0.00 C ATOM 172 CD LYS A 11 1.358 3.551 -5.670 1.00 0.00 C ATOM 173 CE LYS A 11 1.821 2.353 -6.483 1.00 0.00 C ATOM 174 NZ LYS A 11 2.930 2.707 -7.411 1.00 0.00 N ATOM 0 H LYS A 11 2.575 1.788 -1.383 1.00 0.00 H new ATOM 0 HA LYS A 11 0.080 3.008 -1.856 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.279 2.938 -3.254 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.674 1.416 -3.878 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.294 2.490 -4.802 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.086 4.001 -4.001 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.769 4.215 -6.302 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.224 4.119 -5.331 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.150 1.562 -5.809 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.982 1.956 -7.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.217 1.863 -7.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.609 3.444 -8.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.740 3.062 -6.864 1.00 0.00 H new ATOM 188 N ARG A 12 0.207 -0.263 -2.303 1.00 0.00 N ATOM 189 CA ARG A 12 -0.617 -1.458 -2.443 1.00 0.00 C ATOM 190 C ARG A 12 -1.571 -1.600 -1.262 1.00 0.00 C ATOM 191 O ARG A 12 -2.734 -1.966 -1.429 1.00 0.00 O ATOM 192 CB ARG A 12 0.264 -2.704 -2.556 1.00 0.00 C ATOM 193 CG ARG A 12 -0.484 -3.934 -3.047 1.00 0.00 C ATOM 194 CD ARG A 12 -0.070 -5.182 -2.283 1.00 0.00 C ATOM 195 NE ARG A 12 -1.092 -6.224 -2.344 1.00 0.00 N ATOM 196 CZ ARG A 12 -2.217 -6.202 -1.634 1.00 0.00 C ATOM 197 NH1 ARG A 12 -2.470 -5.194 -0.808 1.00 0.00 N ATOM 198 NH2 ARG A 12 -3.094 -7.191 -1.749 1.00 0.00 N ATOM 0 H ARG A 12 1.207 -0.447 -2.225 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.206 -1.357 -3.354 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.089 -2.495 -3.236 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.701 -2.920 -1.581 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.557 -3.777 -2.935 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.292 -4.077 -4.110 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.864 -5.566 -2.694 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.122 -4.923 -1.242 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.934 -7.015 -2.968 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.800 -4.430 -0.715 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.334 -5.183 -0.266 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.906 -7.968 -2.382 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.956 -7.174 -1.205 1.00 0.00 H new ATOM 212 N MET A 13 -1.070 -1.309 -0.066 1.00 0.00 N ATOM 213 CA MET A 13 -1.876 -1.404 1.144 1.00 0.00 C ATOM 214 C MET A 13 -2.984 -0.355 1.142 1.00 0.00 C ATOM 215 O MET A 13 -4.120 -0.637 1.522 1.00 0.00 O ATOM 216 CB MET A 13 -0.997 -1.232 2.384 1.00 0.00 C ATOM 217 CG MET A 13 -1.397 -2.130 3.543 1.00 0.00 C ATOM 218 SD MET A 13 0.022 -2.725 4.483 1.00 0.00 S ATOM 219 CE MET A 13 0.077 -1.525 5.811 1.00 0.00 C ATOM 0 H MET A 13 -0.109 -1.005 0.090 1.00 0.00 H new ATOM 0 HA MET A 13 -2.335 -2.392 1.168 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.039 -1.439 2.116 1.00 0.00 H new ATOM 0 HB3 MET A 13 -1.041 -0.192 2.709 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.065 -1.582 4.208 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.958 -2.983 3.160 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.906 -1.760 6.479 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.218 -0.528 5.395 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.859 -1.556 6.369 1.00 0.00 H new ATOM 229 N SER A 14 -2.643 0.856 0.713 1.00 0.00 N ATOM 230 CA SER A 14 -3.607 1.947 0.663 1.00 0.00 C ATOM 231 C SER A 14 -4.660 1.696 -0.407 1.00 0.00 C ATOM 232 O SER A 14 -5.854 1.630 -0.114 1.00 0.00 O ATOM 233 CB SER A 14 -2.896 3.275 0.397 1.00 0.00 C ATOM 234 OG SER A 14 -2.531 3.911 1.609 1.00 0.00 O ATOM 0 H SER A 14 -1.706 1.105 0.395 1.00 0.00 H new ATOM 0 HA SER A 14 -4.106 1.999 1.631 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.006 3.100 -0.207 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.548 3.931 -0.179 1.00 0.00 H new ATOM 0 HG SER A 14 -2.077 4.757 1.411 1.00 0.00 H new ATOM 240 N GLU A 15 -4.211 1.551 -1.649 1.00 0.00 N ATOM 241 CA GLU A 15 -5.115 1.301 -2.763 1.00 0.00 C ATOM 242 C GLU A 15 -6.062 0.152 -2.435 1.00 0.00 C ATOM 243 O GLU A 15 -7.255 0.208 -2.736 1.00 0.00 O ATOM 244 CB GLU A 15 -4.315 0.984 -4.026 1.00 0.00 C ATOM 245 CG GLU A 15 -3.434 -0.247 -3.897 1.00 0.00 C ATOM 246 CD GLU A 15 -4.145 -1.520 -4.314 1.00 0.00 C ATOM 247 OE1 GLU A 15 -4.742 -1.534 -5.412 1.00 0.00 O ATOM 248 OE2 GLU A 15 -4.106 -2.502 -3.544 1.00 0.00 O ATOM 0 H GLU A 15 -3.226 1.603 -1.909 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.709 2.198 -2.938 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.006 0.840 -4.857 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.691 1.842 -4.275 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.542 -0.116 -4.509 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.100 -0.344 -2.864 1.00 0.00 H new ATOM 255 N TYR A 16 -5.521 -0.884 -1.800 1.00 0.00 N ATOM 256 CA TYR A 16 -6.316 -2.040 -1.414 1.00 0.00 C ATOM 257 C TYR A 16 -7.361 -1.640 -0.380 1.00 0.00 C ATOM 258 O TYR A 16 -8.557 -1.849 -0.578 1.00 0.00 O ATOM 259 CB TYR A 16 -5.419 -3.140 -0.846 1.00 0.00 C ATOM 260 CG TYR A 16 -6.095 -4.490 -0.764 1.00 0.00 C ATOM 261 CD1 TYR A 16 -6.722 -5.042 -1.873 1.00 0.00 C ATOM 262 CD2 TYR A 16 -6.107 -5.211 0.424 1.00 0.00 C ATOM 263 CE1 TYR A 16 -7.342 -6.275 -1.802 1.00 0.00 C ATOM 264 CE2 TYR A 16 -6.724 -6.445 0.503 1.00 0.00 C ATOM 265 CZ TYR A 16 -7.340 -6.972 -0.613 1.00 0.00 C ATOM 266 OH TYR A 16 -7.956 -8.200 -0.538 1.00 0.00 O ATOM 0 H TYR A 16 -4.536 -0.944 -1.543 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.821 -2.421 -2.301 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.527 -3.227 -1.467 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.087 -2.848 0.150 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -6.725 -4.499 -2.806 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.626 -4.800 1.300 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -7.826 -6.690 -2.674 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.724 -6.994 1.433 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.863 -8.558 0.370 1.00 0.00 H new ATOM 276 N ALA A 17 -6.897 -1.056 0.723 1.00 0.00 N ATOM 277 CA ALA A 17 -7.789 -0.616 1.792 1.00 0.00 C ATOM 278 C ALA A 17 -8.929 0.230 1.237 1.00 0.00 C ATOM 279 O ALA A 17 -10.088 0.053 1.611 1.00 0.00 O ATOM 280 CB ALA A 17 -7.010 0.165 2.840 1.00 0.00 C ATOM 0 H ALA A 17 -5.908 -0.877 0.899 1.00 0.00 H new ATOM 0 HA ALA A 17 -8.221 -1.500 2.261 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.687 0.487 3.631 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.233 -0.471 3.264 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.552 1.039 2.377 1.00 0.00 H new ATOM 286 N ALA A 18 -8.590 1.145 0.335 1.00 0.00 N ATOM 287 CA ALA A 18 -9.583 2.013 -0.283 1.00 0.00 C ATOM 288 C ALA A 18 -10.631 1.190 -1.019 1.00 0.00 C ATOM 289 O ALA A 18 -11.808 1.193 -0.659 1.00 0.00 O ATOM 290 CB ALA A 18 -8.910 2.983 -1.240 1.00 0.00 C ATOM 0 H ALA A 18 -7.634 1.304 0.016 1.00 0.00 H new ATOM 0 HA ALA A 18 -10.081 2.581 0.503 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.663 3.626 -1.695 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.193 3.595 -0.693 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.391 2.424 -2.019 1.00 0.00 H new ATOM 296 N LYS A 19 -10.189 0.484 -2.054 1.00 0.00 N ATOM 297 CA LYS A 19 -11.080 -0.353 -2.851 1.00 0.00 C ATOM 298 C LYS A 19 -11.868 -1.316 -1.965 1.00 0.00 C ATOM 299 O LYS A 19 -13.071 -1.502 -2.150 1.00 0.00 O ATOM 300 CB LYS A 19 -10.278 -1.136 -3.894 1.00 0.00 C ATOM 301 CG LYS A 19 -10.468 -0.627 -5.313 1.00 0.00 C ATOM 302 CD LYS A 19 -9.210 -0.817 -6.146 1.00 0.00 C ATOM 303 CE LYS A 19 -8.948 0.382 -7.043 1.00 0.00 C ATOM 304 NZ LYS A 19 -7.901 1.278 -6.481 1.00 0.00 N ATOM 0 H LYS A 19 -9.217 0.474 -2.362 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.789 0.299 -3.361 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.220 -1.088 -3.638 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.569 -2.186 -3.851 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.299 -1.154 -5.782 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.734 0.430 -5.289 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.356 -0.973 -5.487 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.309 -1.714 -6.757 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.639 0.037 -8.029 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.872 0.944 -7.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.752 2.083 -7.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.207 1.628 -5.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.011 0.750 -6.377 1.00 0.00 H new ATOM 318 N ARG A 20 -11.182 -1.928 -1.003 1.00 0.00 N ATOM 319 CA ARG A 20 -11.819 -2.872 -0.093 1.00 0.00 C ATOM 320 C ARG A 20 -12.842 -2.173 0.795 1.00 0.00 C ATOM 321 O ARG A 20 -13.983 -2.620 0.918 1.00 0.00 O ATOM 322 CB ARG A 20 -10.769 -3.570 0.768 1.00 0.00 C ATOM 323 CG ARG A 20 -10.429 -4.973 0.293 1.00 0.00 C ATOM 324 CD ARG A 20 -11.522 -5.964 0.657 1.00 0.00 C ATOM 325 NE ARG A 20 -11.620 -6.166 2.101 1.00 0.00 N ATOM 326 CZ ARG A 20 -12.307 -7.156 2.666 1.00 0.00 C ATOM 327 NH1 ARG A 20 -12.958 -8.035 1.915 1.00 0.00 N ATOM 328 NH2 ARG A 20 -12.343 -7.267 3.987 1.00 0.00 N ATOM 0 H ARG A 20 -10.186 -1.786 -0.835 1.00 0.00 H new ATOM 0 HA ARG A 20 -12.340 -3.618 -0.693 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.860 -2.968 0.777 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.129 -3.620 1.796 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.286 -4.968 -0.788 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.486 -5.290 0.738 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -12.478 -5.605 0.276 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.322 -6.919 0.170 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.133 -5.510 2.712 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.934 -7.954 0.898 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.483 -8.791 2.354 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.844 -6.594 4.569 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.869 -8.025 4.421 1.00 0.00 H new ATOM 342 N LEU A 21 -12.425 -1.074 1.412 1.00 0.00 N ATOM 343 CA LEU A 21 -13.301 -0.308 2.293 1.00 0.00 C ATOM 344 C LEU A 21 -14.594 0.079 1.582 1.00 0.00 C ATOM 345 O LEU A 21 -15.681 -0.025 2.148 1.00 0.00 O ATOM 346 CB LEU A 21 -12.583 0.948 2.792 1.00 0.00 C ATOM 347 CG LEU A 21 -11.779 0.766 4.080 1.00 0.00 C ATOM 348 CD1 LEU A 21 -10.696 1.828 4.187 1.00 0.00 C ATOM 349 CD2 LEU A 21 -12.698 0.815 5.292 1.00 0.00 C ATOM 0 H LEU A 21 -11.484 -0.692 1.319 1.00 0.00 H new ATOM 0 HA LEU A 21 -13.555 -0.938 3.145 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.911 1.299 2.009 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -13.323 1.732 2.952 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.299 -0.212 4.052 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.134 1.683 5.110 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -10.021 1.747 3.335 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -11.155 2.817 4.194 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.110 0.684 6.200 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -13.206 1.779 5.325 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.437 0.017 5.220 1.00 0.00 H new ATOM 361 N SER A 22 -14.464 0.524 0.337 1.00 0.00 N ATOM 362 CA SER A 22 -15.617 0.929 -0.460 1.00 0.00 C ATOM 363 C SER A 22 -16.341 2.110 0.182 1.00 0.00 C ATOM 364 O SER A 22 -16.150 3.258 -0.220 1.00 0.00 O ATOM 365 CB SER A 22 -16.582 -0.247 -0.637 1.00 0.00 C ATOM 366 OG SER A 22 -17.852 0.198 -1.083 1.00 0.00 O ATOM 0 H SER A 22 -13.569 0.614 -0.144 1.00 0.00 H new ATOM 0 HA SER A 22 -15.256 1.242 -1.440 1.00 0.00 H new ATOM 0 HB2 SER A 22 -16.169 -0.956 -1.355 1.00 0.00 H new ATOM 0 HB3 SER A 22 -16.691 -0.778 0.309 1.00 0.00 H new ATOM 0 HG SER A 22 -18.449 -0.572 -1.190 1.00 0.00 H new ATOM 372 N SER A 23 -17.170 1.824 1.181 1.00 0.00 N ATOM 373 CA SER A 23 -17.919 2.865 1.875 1.00 0.00 C ATOM 374 C SER A 23 -16.977 3.870 2.529 1.00 0.00 C ATOM 375 O SER A 23 -17.300 5.077 2.518 1.00 0.00 O ATOM 376 CB SER A 23 -18.834 2.245 2.933 1.00 0.00 C ATOM 377 OG SER A 23 -18.307 1.018 3.409 1.00 0.00 O ATOM 378 OXT SER A 23 -15.924 3.442 3.047 1.00 0.00 O ATOM 0 H SER A 23 -17.340 0.880 1.528 1.00 0.00 H new ATOM 0 HA SER A 23 -18.528 3.390 1.139 1.00 0.00 H new ATOM 0 HB2 SER A 23 -18.956 2.939 3.765 1.00 0.00 H new ATOM 0 HB3 SER A 23 -19.824 2.079 2.509 1.00 0.00 H new ATOM 0 HG SER A 23 -18.657 0.280 2.868 1.00 0.00 H new TER 384 SER A 23