USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 163 hydrogens (2 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+ -179:sc= -0.301 (180deg=-0.333) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0341) USER MOD Single : A 12 LYS NZ :NH3+ 169:sc= -0.0186 (180deg=-0.154) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.556 2.466 -1.115 1.00 25.00 N ATOM 2 CA GLY A 1 3.041 1.130 -0.648 1.00 25.00 C ATOM 3 C GLY A 1 4.480 1.157 -0.187 1.00 25.00 C ATOM 4 O GLY A 1 5.104 0.188 0.188 1.00 25.00 O ATOM 0 H1 GLY A 1 1.559 2.392 -1.403 1.00 25.00 H new ATOM 0 H2 GLY A 1 2.643 3.156 -0.342 1.00 25.00 H new ATOM 0 H3 GLY A 1 3.128 2.779 -1.925 1.00 25.00 H new ATOM 0 HA2 GLY A 1 2.409 0.785 0.170 1.00 25.00 H new ATOM 0 HA3 GLY A 1 2.937 0.408 -1.458 1.00 25.00 H new ATOM 10 N ILE A 2 4.984 2.394 -0.182 1.00 25.00 N ATOM 11 CA ILE A 2 6.358 2.736 0.205 1.00 25.00 C ATOM 12 C ILE A 2 6.615 2.278 1.643 1.00 25.00 C ATOM 13 O ILE A 2 7.705 1.793 1.977 1.00 25.00 O ATOM 14 CB ILE A 2 6.599 4.285 0.096 1.00 25.00 C ATOM 15 CG1 ILE A 2 6.317 4.764 -1.347 1.00 25.00 C ATOM 16 CG2 ILE A 2 8.056 4.651 0.506 1.00 25.00 C ATOM 17 CD1 ILE A 2 6.280 6.296 -1.515 1.00 25.00 C ATOM 0 H ILE A 2 4.434 3.208 -0.454 1.00 25.00 H new ATOM 0 HA ILE A 2 7.045 2.229 -0.473 1.00 25.00 H new ATOM 0 HB ILE A 2 5.915 4.787 0.780 1.00 25.00 H new ATOM 0 HG12 ILE A 2 7.082 4.357 -2.008 1.00 25.00 H new ATOM 0 HG13 ILE A 2 5.362 4.352 -1.673 1.00 25.00 H new ATOM 0 HG21 ILE A 2 8.198 5.728 0.422 1.00 25.00 H new ATOM 0 HG22 ILE A 2 8.233 4.341 1.536 1.00 25.00 H new ATOM 0 HG23 ILE A 2 8.758 4.140 -0.153 1.00 25.00 H new ATOM 0 HD11 ILE A 2 6.077 6.543 -2.557 1.00 25.00 H new ATOM 0 HD12 ILE A 2 5.495 6.712 -0.884 1.00 25.00 H new ATOM 0 HD13 ILE A 2 7.242 6.717 -1.223 1.00 25.00 H new ATOM 29 N LEU A 3 5.587 2.377 2.477 1.00 25.00 N ATOM 30 CA LEU A 3 5.695 1.963 3.872 1.00 25.00 C ATOM 31 C LEU A 3 6.113 0.509 3.991 1.00 25.00 C ATOM 32 O LEU A 3 6.896 0.193 4.849 1.00 25.00 O ATOM 33 CB LEU A 3 4.361 2.169 4.611 1.00 25.00 C ATOM 34 CG LEU A 3 4.335 1.819 6.123 1.00 25.00 C ATOM 35 CD1 LEU A 3 5.370 2.627 6.918 1.00 25.00 C ATOM 36 CD2 LEU A 3 2.940 2.098 6.672 1.00 25.00 C ATOM 0 H LEU A 3 4.671 2.739 2.213 1.00 25.00 H new ATOM 0 HA LEU A 3 6.463 2.586 4.330 1.00 25.00 H new ATOM 0 HB2 LEU A 3 4.069 3.213 4.499 1.00 25.00 H new ATOM 0 HB3 LEU A 3 3.600 1.570 4.111 1.00 25.00 H new ATOM 0 HG LEU A 3 4.588 0.764 6.231 1.00 25.00 H new ATOM 0 HD11 LEU A 3 5.317 2.350 7.971 1.00 25.00 H new ATOM 0 HD12 LEU A 3 6.369 2.414 6.537 1.00 25.00 H new ATOM 0 HD13 LEU A 3 5.160 3.691 6.812 1.00 25.00 H new ATOM 0 HD21 LEU A 3 2.912 1.855 7.734 1.00 25.00 H new ATOM 0 HD22 LEU A 3 2.699 3.152 6.534 1.00 25.00 H new ATOM 0 HD23 LEU A 3 2.211 1.487 6.140 1.00 25.00 H new ATOM 48 N SER A 4 5.623 -0.368 3.127 1.00 25.00 N ATOM 49 CA SER A 4 5.930 -1.801 3.234 1.00 25.00 C ATOM 50 C SER A 4 7.433 -2.090 3.151 1.00 25.00 C ATOM 51 O SER A 4 7.952 -2.952 3.865 1.00 25.00 O ATOM 52 CB SER A 4 5.201 -2.570 2.129 1.00 25.00 C ATOM 53 OG SER A 4 5.364 -3.973 2.270 1.00 25.00 O ATOM 0 H SER A 4 5.014 -0.122 2.346 1.00 25.00 H new ATOM 0 HA SER A 4 5.588 -2.130 4.215 1.00 25.00 H new ATOM 0 HB2 SER A 4 4.140 -2.323 2.153 1.00 25.00 H new ATOM 0 HB3 SER A 4 5.580 -2.256 1.156 1.00 25.00 H new ATOM 0 HG SER A 4 4.885 -4.432 1.549 1.00 25.00 H new ATOM 59 N SER A 5 8.143 -1.351 2.312 1.00 25.00 N ATOM 60 CA SER A 5 9.583 -1.551 2.169 1.00 25.00 C ATOM 61 C SER A 5 10.317 -1.118 3.435 1.00 25.00 C ATOM 62 O SER A 5 11.227 -1.800 3.908 1.00 25.00 O ATOM 63 CB SER A 5 10.097 -0.756 0.970 1.00 25.00 C ATOM 64 OG SER A 5 9.370 -1.114 -0.193 1.00 25.00 O ATOM 0 H SER A 5 7.754 -0.614 1.724 1.00 25.00 H new ATOM 0 HA SER A 5 9.773 -2.612 2.008 1.00 25.00 H new ATOM 0 HB2 SER A 5 9.994 0.312 1.160 1.00 25.00 H new ATOM 0 HB3 SER A 5 11.159 -0.952 0.821 1.00 25.00 H new ATOM 0 HG SER A 5 9.703 -0.600 -0.958 1.00 25.00 H new ATOM 70 N LEU A 6 9.894 0.000 4.008 1.00 25.00 N ATOM 71 CA LEU A 6 10.488 0.503 5.240 1.00 25.00 C ATOM 72 C LEU A 6 10.102 -0.403 6.406 1.00 25.00 C ATOM 73 O LEU A 6 10.909 -0.690 7.287 1.00 25.00 O ATOM 74 CB LEU A 6 9.980 1.927 5.496 1.00 25.00 C ATOM 75 CG LEU A 6 10.483 2.598 6.780 1.00 25.00 C ATOM 76 CD1 LEU A 6 12.009 2.760 6.788 1.00 25.00 C ATOM 77 CD2 LEU A 6 9.815 3.959 6.935 1.00 25.00 C ATOM 0 H LEU A 6 9.139 0.578 3.638 1.00 25.00 H new ATOM 0 HA LEU A 6 11.574 0.514 5.146 1.00 25.00 H new ATOM 0 HB2 LEU A 6 10.263 2.551 4.648 1.00 25.00 H new ATOM 0 HB3 LEU A 6 8.891 1.904 5.524 1.00 25.00 H new ATOM 0 HG LEU A 6 10.221 1.953 7.619 1.00 25.00 H new ATOM 0 HD11 LEU A 6 12.319 3.240 7.716 1.00 25.00 H new ATOM 0 HD12 LEU A 6 12.479 1.780 6.711 1.00 25.00 H new ATOM 0 HD13 LEU A 6 12.314 3.376 5.942 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.171 4.437 7.847 1.00 25.00 H new ATOM 0 HD22 LEU A 6 10.061 4.585 6.077 1.00 25.00 H new ATOM 0 HD23 LEU A 6 8.734 3.829 6.992 1.00 25.00 H new ATOM 89 N TRP A 7 8.867 -0.871 6.377 1.00 25.00 N ATOM 90 CA TRP A 7 8.304 -1.708 7.423 1.00 25.00 C ATOM 91 C TRP A 7 9.118 -2.979 7.613 1.00 25.00 C ATOM 92 O TRP A 7 9.424 -3.374 8.725 1.00 25.00 O ATOM 93 CB TRP A 7 6.858 -2.055 7.067 1.00 25.00 C ATOM 94 CG TRP A 7 6.115 -2.638 8.183 1.00 25.00 C ATOM 95 CD1 TRP A 7 5.257 -2.003 9.006 1.00 25.00 C ATOM 96 CD2 TRP A 7 6.144 -4.001 8.630 1.00 25.00 C ATOM 97 NE1 TRP A 7 4.749 -2.842 9.946 1.00 25.00 N ATOM 98 CE2 TRP A 7 5.282 -4.090 9.758 1.00 25.00 C ATOM 99 CE3 TRP A 7 6.813 -5.159 8.192 1.00 25.00 C ATOM 100 CZ2 TRP A 7 5.092 -5.297 10.460 1.00 25.00 C ATOM 101 CZ3 TRP A 7 6.625 -6.362 8.888 1.00 25.00 C ATOM 102 CH2 TRP A 7 5.776 -6.420 10.016 1.00 25.00 C ATOM 0 H TRP A 7 8.217 -0.678 5.615 1.00 25.00 H new ATOM 0 HA TRP A 7 8.330 -1.156 8.362 1.00 25.00 H new ATOM 0 HB2 TRP A 7 6.347 -1.153 6.730 1.00 25.00 H new ATOM 0 HB3 TRP A 7 6.854 -2.755 6.231 1.00 25.00 H new ATOM 0 HD1 TRP A 7 5.004 -0.956 8.928 1.00 25.00 H new ATOM 0 HE1 TRP A 7 4.081 -2.585 10.672 1.00 25.00 H new ATOM 0 HE3 TRP A 7 7.463 -5.122 7.330 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 4.435 -5.347 11.316 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 7.135 -7.255 8.558 1.00 25.00 H new ATOM 0 HH2 TRP A 7 5.657 -7.356 10.542 1.00 25.00 H new ATOM 113 N LYS A 8 9.497 -3.625 6.524 1.00 25.00 N ATOM 114 CA LYS A 8 10.271 -4.865 6.631 1.00 25.00 C ATOM 115 C LYS A 8 11.703 -4.600 7.084 1.00 25.00 C ATOM 116 O LYS A 8 12.319 -5.459 7.712 1.00 25.00 O ATOM 117 CB LYS A 8 10.221 -5.641 5.317 1.00 25.00 C ATOM 118 CG LYS A 8 8.798 -6.114 4.980 1.00 25.00 C ATOM 119 CD LYS A 8 8.759 -6.859 3.653 1.00 25.00 C ATOM 120 CE LYS A 8 7.316 -7.133 3.229 1.00 25.00 C ATOM 121 NZ LYS A 8 7.251 -7.837 1.897 1.00 25.00 N ATOM 0 H LYS A 8 9.291 -3.326 5.571 1.00 25.00 H new ATOM 0 HA LYS A 8 9.813 -5.485 7.402 1.00 25.00 H new ATOM 0 HB2 LYS A 8 10.594 -5.011 4.510 1.00 25.00 H new ATOM 0 HB3 LYS A 8 10.884 -6.504 5.380 1.00 25.00 H new ATOM 0 HG2 LYS A 8 8.431 -6.764 5.775 1.00 25.00 H new ATOM 0 HG3 LYS A 8 8.128 -5.255 4.936 1.00 25.00 H new ATOM 0 HD2 LYS A 8 9.263 -6.272 2.886 1.00 25.00 H new ATOM 0 HD3 LYS A 8 9.302 -7.800 3.742 1.00 25.00 H new ATOM 0 HE2 LYS A 8 6.823 -7.742 3.987 1.00 25.00 H new ATOM 0 HE3 LYS A 8 6.769 -6.192 3.171 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 6.257 -8.006 1.642 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 7.699 -7.245 1.169 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 7.752 -8.746 1.960 1.00 25.00 H new ATOM 135 N LYS A 9 12.230 -3.409 6.823 1.00 25.00 N ATOM 136 CA LYS A 9 13.548 -3.046 7.363 1.00 25.00 C ATOM 137 C LYS A 9 13.439 -2.934 8.884 1.00 25.00 C ATOM 138 O LYS A 9 14.229 -3.536 9.604 1.00 25.00 O ATOM 139 CB LYS A 9 14.057 -1.714 6.790 1.00 25.00 C ATOM 140 CG LYS A 9 14.437 -1.773 5.310 1.00 25.00 C ATOM 141 CD LYS A 9 14.779 -0.381 4.747 1.00 25.00 C ATOM 142 CE LYS A 9 16.103 0.171 5.307 1.00 25.00 C ATOM 143 NZ LYS A 9 16.435 1.525 4.728 1.00 25.00 N ATOM 0 H LYS A 9 11.783 -2.689 6.255 1.00 25.00 H new ATOM 0 HA LYS A 9 14.260 -3.821 7.078 1.00 25.00 H new ATOM 0 HB2 LYS A 9 13.287 -0.955 6.926 1.00 25.00 H new ATOM 0 HB3 LYS A 9 14.926 -1.393 7.364 1.00 25.00 H new ATOM 0 HG2 LYS A 9 15.292 -2.436 5.181 1.00 25.00 H new ATOM 0 HG3 LYS A 9 13.612 -2.202 4.741 1.00 25.00 H new ATOM 0 HD2 LYS A 9 14.843 -0.438 3.660 1.00 25.00 H new ATOM 0 HD3 LYS A 9 13.971 0.312 4.983 1.00 25.00 H new ATOM 0 HE2 LYS A 9 16.035 0.246 6.392 1.00 25.00 H new ATOM 0 HE3 LYS A 9 16.910 -0.527 5.086 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 17.333 1.863 5.129 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 16.524 1.448 3.695 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 15.677 2.198 4.961 1.00 25.00 H new ATOM 157 N LEU A 10 12.448 -2.189 9.362 1.00 25.00 N ATOM 158 CA LEU A 10 12.250 -1.988 10.805 1.00 25.00 C ATOM 159 C LEU A 10 11.747 -3.243 11.521 1.00 25.00 C ATOM 160 O LEU A 10 11.913 -3.361 12.726 1.00 25.00 O ATOM 161 CB LEU A 10 11.377 -0.753 11.101 1.00 25.00 C ATOM 162 CG LEU A 10 9.914 -0.685 10.638 1.00 25.00 C ATOM 163 CD1 LEU A 10 8.955 -1.449 11.546 1.00 25.00 C ATOM 164 CD2 LEU A 10 9.479 0.777 10.567 1.00 25.00 C ATOM 0 H LEU A 10 11.765 -1.711 8.775 1.00 25.00 H new ATOM 0 HA LEU A 10 13.237 -1.786 11.222 1.00 25.00 H new ATOM 0 HB2 LEU A 10 11.376 -0.616 12.182 1.00 25.00 H new ATOM 0 HB3 LEU A 10 11.888 0.109 10.671 1.00 25.00 H new ATOM 0 HG LEU A 10 9.869 -1.160 9.658 1.00 25.00 H new ATOM 0 HD11 LEU A 10 7.939 -1.359 11.160 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.241 -2.501 11.574 1.00 25.00 H new ATOM 0 HD13 LEU A 10 8.999 -1.034 12.553 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.441 0.832 10.239 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.573 1.233 11.553 1.00 25.00 H new ATOM 0 HD23 LEU A 10 10.112 1.311 9.859 1.00 25.00 H new ATOM 176 N LYS A 11 11.162 -4.192 10.789 1.00 25.00 N ATOM 177 CA LYS A 11 10.722 -5.473 11.377 1.00 25.00 C ATOM 178 C LYS A 11 11.862 -6.147 12.133 1.00 25.00 C ATOM 179 O LYS A 11 11.629 -6.885 13.068 1.00 25.00 O ATOM 180 CB LYS A 11 10.184 -6.444 10.310 1.00 25.00 C ATOM 181 CG LYS A 11 9.555 -7.720 10.927 1.00 25.00 C ATOM 182 CD LYS A 11 9.283 -8.824 9.921 1.00 25.00 C ATOM 183 CE LYS A 11 9.017 -10.152 10.651 1.00 25.00 C ATOM 184 NZ LYS A 11 7.861 -10.073 11.622 1.00 25.00 N ATOM 0 H LYS A 11 10.979 -4.105 9.789 1.00 25.00 H new ATOM 0 HA LYS A 11 9.914 -5.235 12.068 1.00 25.00 H new ATOM 0 HB2 LYS A 11 9.437 -5.933 9.702 1.00 25.00 H new ATOM 0 HB3 LYS A 11 10.996 -6.730 9.642 1.00 25.00 H new ATOM 0 HG2 LYS A 11 10.221 -8.103 11.700 1.00 25.00 H new ATOM 0 HG3 LYS A 11 8.619 -7.451 11.417 1.00 25.00 H new ATOM 0 HD2 LYS A 11 8.424 -8.561 9.304 1.00 25.00 H new ATOM 0 HD3 LYS A 11 10.135 -8.933 9.250 1.00 25.00 H new ATOM 0 HE2 LYS A 11 8.813 -10.930 9.915 1.00 25.00 H new ATOM 0 HE3 LYS A 11 9.916 -10.450 11.190 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 7.643 -11.025 11.981 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 8.117 -9.453 12.417 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 7.026 -9.687 11.137 1.00 25.00 H new ATOM 198 N LYS A 12 13.097 -5.870 11.757 1.00 25.00 N ATOM 199 CA LYS A 12 14.237 -6.425 12.492 1.00 25.00 C ATOM 200 C LYS A 12 14.204 -6.068 13.978 1.00 25.00 C ATOM 201 O LYS A 12 14.563 -6.881 14.796 1.00 25.00 O ATOM 202 CB LYS A 12 15.550 -5.949 11.878 1.00 25.00 C ATOM 203 CG LYS A 12 15.794 -6.527 10.498 1.00 25.00 C ATOM 204 CD LYS A 12 17.105 -6.024 9.919 1.00 25.00 C ATOM 205 CE LYS A 12 17.387 -6.673 8.569 1.00 25.00 C ATOM 206 NZ LYS A 12 16.324 -6.330 7.563 1.00 25.00 N ATOM 0 H LYS A 12 13.342 -5.277 10.964 1.00 25.00 H new ATOM 0 HA LYS A 12 14.165 -7.510 12.412 1.00 25.00 H new ATOM 0 HB2 LYS A 12 15.544 -4.861 11.816 1.00 25.00 H new ATOM 0 HB3 LYS A 12 16.375 -6.226 12.534 1.00 25.00 H new ATOM 0 HG2 LYS A 12 15.811 -7.615 10.554 1.00 25.00 H new ATOM 0 HG3 LYS A 12 14.972 -6.255 9.836 1.00 25.00 H new ATOM 0 HD2 LYS A 12 17.065 -4.941 9.805 1.00 25.00 H new ATOM 0 HD3 LYS A 12 17.920 -6.242 10.609 1.00 25.00 H new ATOM 0 HE2 LYS A 12 18.358 -6.343 8.201 1.00 25.00 H new ATOM 0 HE3 LYS A 12 17.442 -7.755 8.688 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 16.634 -6.626 6.616 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 15.442 -6.823 7.808 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 16.160 -5.303 7.568 1.00 25.00 H new ATOM 220 N ILE A 13 13.728 -4.877 14.307 1.00 25.00 N ATOM 221 CA ILE A 13 13.610 -4.436 15.700 1.00 25.00 C ATOM 222 C ILE A 13 12.422 -5.152 16.358 1.00 25.00 C ATOM 223 O ILE A 13 12.466 -5.523 17.518 1.00 25.00 O ATOM 224 CB ILE A 13 13.382 -2.886 15.770 1.00 25.00 C ATOM 225 CG1 ILE A 13 14.512 -2.143 15.016 1.00 25.00 C ATOM 226 CG2 ILE A 13 13.316 -2.407 17.242 1.00 25.00 C ATOM 227 CD1 ILE A 13 14.238 -0.645 14.780 1.00 25.00 C ATOM 0 H ILE A 13 13.413 -4.188 13.625 1.00 25.00 H new ATOM 0 HA ILE A 13 14.534 -4.680 16.225 1.00 25.00 H new ATOM 0 HB ILE A 13 12.430 -2.658 15.291 1.00 25.00 H new ATOM 0 HG12 ILE A 13 15.439 -2.246 15.581 1.00 25.00 H new ATOM 0 HG13 ILE A 13 14.670 -2.628 14.053 1.00 25.00 H new ATOM 0 HG21 ILE A 13 13.157 -1.329 17.267 1.00 25.00 H new ATOM 0 HG22 ILE A 13 12.492 -2.907 17.751 1.00 25.00 H new ATOM 0 HG23 ILE A 13 14.252 -2.648 17.745 1.00 25.00 H new ATOM 0 HD11 ILE A 13 15.078 -0.201 14.246 1.00 25.00 H new ATOM 0 HD12 ILE A 13 13.330 -0.530 14.187 1.00 25.00 H new ATOM 0 HD13 ILE A 13 14.111 -0.143 15.739 1.00 25.00 H new ATOM 239 N ILE A 14 11.367 -5.359 15.579 1.00 25.00 N ATOM 240 CA ILE A 14 10.147 -6.041 16.050 1.00 25.00 C ATOM 241 C ILE A 14 10.484 -7.492 16.408 1.00 25.00 C ATOM 242 O ILE A 14 9.889 -8.094 17.293 1.00 25.00 O ATOM 243 CB ILE A 14 9.033 -6.002 14.929 1.00 25.00 C ATOM 244 CG1 ILE A 14 8.683 -4.534 14.611 1.00 25.00 C ATOM 245 CG2 ILE A 14 7.756 -6.786 15.348 1.00 25.00 C ATOM 246 CD1 ILE A 14 7.591 -4.339 13.533 1.00 25.00 C ATOM 0 H ILE A 14 11.324 -5.063 14.604 1.00 25.00 H new ATOM 0 HA ILE A 14 9.766 -5.529 16.934 1.00 25.00 H new ATOM 0 HB ILE A 14 9.429 -6.490 14.038 1.00 25.00 H new ATOM 0 HG12 ILE A 14 8.356 -4.047 15.530 1.00 25.00 H new ATOM 0 HG13 ILE A 14 9.589 -4.023 14.285 1.00 25.00 H new ATOM 0 HG21 ILE A 14 7.017 -6.733 14.548 1.00 25.00 H new ATOM 0 HG22 ILE A 14 8.014 -7.828 15.535 1.00 25.00 H new ATOM 0 HG23 ILE A 14 7.341 -6.347 16.255 1.00 25.00 H new ATOM 0 HD11 ILE A 14 7.416 -3.274 13.381 1.00 25.00 H new ATOM 0 HD12 ILE A 14 7.919 -4.790 12.597 1.00 25.00 H new ATOM 0 HD13 ILE A 14 6.667 -4.815 13.861 1.00 25.00 H new ATOM 258 N ALA A 15 11.447 -8.041 15.687 1.00 25.00 N ATOM 259 CA ALA A 15 11.887 -9.420 15.866 1.00 25.00 C ATOM 260 C ALA A 15 13.008 -9.570 16.913 1.00 25.00 C ATOM 261 O ALA A 15 13.549 -10.666 17.077 1.00 25.00 O ATOM 262 CB ALA A 15 12.358 -9.978 14.513 1.00 25.00 C ATOM 0 H ALA A 15 11.951 -7.541 14.955 1.00 25.00 H new ATOM 0 HA ALA A 15 11.034 -9.985 16.243 1.00 25.00 H new ATOM 0 HB1 ALA A 15 12.688 -11.009 14.640 1.00 25.00 H new ATOM 0 HB2 ALA A 15 11.534 -9.946 13.800 1.00 25.00 H new ATOM 0 HB3 ALA A 15 13.186 -9.375 14.139 1.00 25.00 H new ATOM 268 N LYS A 16 13.393 -8.445 17.560 1.00 25.00 N ATOM 269 CA LYS A 16 14.521 -8.366 18.541 1.00 25.00 C ATOM 270 C LYS A 16 14.082 -8.150 20.001 1.00 25.00 C ATOM 271 O LYS A 16 14.593 -8.749 20.924 1.00 25.00 O ATOM 272 CB LYS A 16 15.553 -7.277 18.120 1.00 25.00 C ATOM 273 CG LYS A 16 17.015 -7.643 18.538 1.00 25.00 C ATOM 274 CD LYS A 16 17.795 -6.429 19.117 1.00 25.00 C ATOM 275 CE LYS A 16 17.529 -6.248 20.630 1.00 25.00 C ATOM 276 NZ LYS A 16 18.168 -4.963 21.068 1.00 25.00 N ATOM 0 H LYS A 16 12.927 -7.549 17.419 1.00 25.00 H new ATOM 0 HA LYS A 16 14.991 -9.349 18.513 1.00 25.00 H new ATOM 0 HB2 LYS A 16 15.511 -7.140 17.039 1.00 25.00 H new ATOM 0 HB3 LYS A 16 15.277 -6.325 18.573 1.00 25.00 H new ATOM 0 HG2 LYS A 16 16.987 -8.440 19.281 1.00 25.00 H new ATOM 0 HG3 LYS A 16 17.549 -8.033 17.672 1.00 25.00 H new ATOM 0 HD2 LYS A 16 18.863 -6.569 18.949 1.00 25.00 H new ATOM 0 HD3 LYS A 16 17.505 -5.523 18.585 1.00 25.00 H new ATOM 0 HE2 LYS A 16 16.457 -6.226 20.828 1.00 25.00 H new ATOM 0 HE3 LYS A 16 17.940 -7.087 21.191 1.00 25.00 H new ATOM 0 HZ1 LYS A 16 18.001 -4.821 22.085 1.00 25.00 H new ATOM 0 HZ2 LYS A 16 19.191 -5.005 20.888 1.00 25.00 H new ATOM 0 HZ3 LYS A 16 17.755 -4.171 20.536 1.00 25.00 H new TER 290 LYS A 16 HETATM 291 N NH2 A 101 13.100 -7.145 20.212 1.00 25.00 N