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+ -172:sc= -0.142 (180deg=-0.304) USER MOD Single : A 4 SER OG : rot 180:sc=0.000147 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+ 174:sc= 0 (180deg=-0.0502) USER MOD Single : A 12 LYS NZ :NH3+ -169:sc= -0.0152 (180deg=-0.156) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.819 1.763 -1.424 1.00 25.00 N ATOM 2 CA GLY A 1 3.429 0.416 -1.196 1.00 25.00 C ATOM 3 C GLY A 1 4.824 0.490 -0.624 1.00 25.00 C ATOM 4 O GLY A 1 5.410 -0.435 -0.103 1.00 25.00 O ATOM 0 H1 GLY A 1 1.819 1.651 -1.687 1.00 25.00 H new ATOM 0 H2 GLY A 1 2.887 2.327 -0.553 1.00 25.00 H new ATOM 0 H3 GLY A 1 3.327 2.249 -2.191 1.00 25.00 H new ATOM 0 HA2 GLY A 1 2.794 -0.154 -0.518 1.00 25.00 H new ATOM 0 HA3 GLY A 1 3.458 -0.128 -2.140 1.00 25.00 H new ATOM 10 N ILE A 2 5.352 1.711 -0.709 1.00 25.00 N ATOM 11 CA ILE A 2 6.700 2.040 -0.253 1.00 25.00 C ATOM 12 C ILE A 2 6.858 1.864 1.257 1.00 25.00 C ATOM 13 O ILE A 2 7.950 1.554 1.742 1.00 25.00 O ATOM 14 CB ILE A 2 7.088 3.490 -0.668 1.00 25.00 C ATOM 15 CG1 ILE A 2 6.099 4.529 -0.087 1.00 25.00 C ATOM 16 CG2 ILE A 2 7.143 3.593 -2.217 1.00 25.00 C ATOM 17 CD1 ILE A 2 6.526 5.992 -0.285 1.00 25.00 C ATOM 0 H ILE A 2 4.849 2.507 -1.101 1.00 25.00 H new ATOM 0 HA ILE A 2 7.378 1.338 -0.739 1.00 25.00 H new ATOM 0 HB ILE A 2 8.073 3.713 -0.258 1.00 25.00 H new ATOM 0 HG12 ILE A 2 5.123 4.382 -0.550 1.00 25.00 H new ATOM 0 HG13 ILE A 2 5.977 4.340 0.980 1.00 25.00 H new ATOM 0 HG21 ILE A 2 7.415 4.609 -2.505 1.00 25.00 H new ATOM 0 HG22 ILE A 2 7.887 2.896 -2.602 1.00 25.00 H new ATOM 0 HG23 ILE A 2 6.166 3.347 -2.633 1.00 25.00 H new ATOM 0 HD11 ILE A 2 5.777 6.652 0.152 1.00 25.00 H new ATOM 0 HD12 ILE A 2 7.486 6.160 0.203 1.00 25.00 H new ATOM 0 HD13 ILE A 2 6.619 6.203 -1.350 1.00 25.00 H new ATOM 29 N LEU A 3 5.758 1.986 1.991 1.00 25.00 N ATOM 30 CA LEU A 3 5.781 1.785 3.438 1.00 25.00 C ATOM 31 C LEU A 3 6.225 0.372 3.736 1.00 25.00 C ATOM 32 O LEU A 3 7.008 0.160 4.632 1.00 25.00 O ATOM 33 CB LEU A 3 4.394 2.019 4.062 1.00 25.00 C ATOM 34 CG LEU A 3 4.271 1.829 5.599 1.00 25.00 C ATOM 35 CD1 LEU A 3 5.222 2.756 6.366 1.00 25.00 C ATOM 36 CD2 LEU A 3 2.831 2.115 6.017 1.00 25.00 C ATOM 0 H LEU A 3 4.841 2.222 1.611 1.00 25.00 H new ATOM 0 HA LEU A 3 6.476 2.505 3.870 1.00 25.00 H new ATOM 0 HB2 LEU A 3 4.081 3.035 3.820 1.00 25.00 H new ATOM 0 HB3 LEU A 3 3.687 1.344 3.580 1.00 25.00 H new ATOM 0 HG LEU A 3 4.545 0.802 5.841 1.00 25.00 H new ATOM 0 HD11 LEU A 3 5.105 2.592 7.437 1.00 25.00 H new ATOM 0 HD12 LEU A 3 6.251 2.542 6.077 1.00 25.00 H new ATOM 0 HD13 LEU A 3 4.987 3.794 6.130 1.00 25.00 H new ATOM 0 HD21 LEU A 3 2.732 1.985 7.095 1.00 25.00 H new ATOM 0 HD22 LEU A 3 2.571 3.139 5.750 1.00 25.00 H new ATOM 0 HD23 LEU A 3 2.160 1.425 5.505 1.00 25.00 H new ATOM 48 N SER A 4 5.745 -0.589 2.962 1.00 25.00 N ATOM 49 CA SER A 4 6.037 -1.997 3.209 1.00 25.00 C ATOM 50 C SER A 4 7.524 -2.332 3.145 1.00 25.00 C ATOM 51 O SER A 4 7.980 -3.258 3.812 1.00 25.00 O ATOM 52 CB SER A 4 5.279 -2.851 2.197 1.00 25.00 C ATOM 53 OG SER A 4 3.917 -2.461 2.158 1.00 25.00 O ATOM 0 H SER A 4 5.148 -0.420 2.152 1.00 25.00 H new ATOM 0 HA SER A 4 5.714 -2.213 4.227 1.00 25.00 H new ATOM 0 HB2 SER A 4 5.726 -2.741 1.209 1.00 25.00 H new ATOM 0 HB3 SER A 4 5.357 -3.904 2.467 1.00 25.00 H new ATOM 0 HG SER A 4 3.437 -3.012 1.505 1.00 25.00 H new ATOM 59 N SER A 5 8.288 -1.582 2.364 1.00 25.00 N ATOM 60 CA SER A 5 9.726 -1.827 2.269 1.00 25.00 C ATOM 61 C SER A 5 10.415 -1.381 3.558 1.00 25.00 C ATOM 62 O SER A 5 11.159 -2.143 4.182 1.00 25.00 O ATOM 63 CB SER A 5 10.313 -1.070 1.074 1.00 25.00 C ATOM 64 OG SER A 5 11.689 -1.364 0.921 1.00 25.00 O ATOM 0 H SER A 5 7.946 -0.809 1.793 1.00 25.00 H new ATOM 0 HA SER A 5 9.893 -2.894 2.125 1.00 25.00 H new ATOM 0 HB2 SER A 5 9.775 -1.341 0.166 1.00 25.00 H new ATOM 0 HB3 SER A 5 10.179 0.002 1.215 1.00 25.00 H new ATOM 0 HG SER A 5 12.045 -0.872 0.152 1.00 25.00 H new ATOM 70 N LEU A 6 10.110 -0.164 3.992 1.00 25.00 N ATOM 71 CA LEU A 6 10.689 0.382 5.219 1.00 25.00 C ATOM 72 C LEU A 6 10.177 -0.409 6.420 1.00 25.00 C ATOM 73 O LEU A 6 10.907 -0.686 7.361 1.00 25.00 O ATOM 74 CB LEU A 6 10.317 1.866 5.339 1.00 25.00 C ATOM 75 CG LEU A 6 11.302 2.772 6.105 1.00 25.00 C ATOM 76 CD1 LEU A 6 10.987 4.230 5.771 1.00 25.00 C ATOM 77 CD2 LEU A 6 11.252 2.582 7.620 1.00 25.00 C ATOM 0 H LEU A 6 9.465 0.466 3.514 1.00 25.00 H new ATOM 0 HA LEU A 6 11.775 0.298 5.190 1.00 25.00 H new ATOM 0 HB2 LEU A 6 10.198 2.268 4.333 1.00 25.00 H new ATOM 0 HB3 LEU A 6 9.344 1.934 5.826 1.00 25.00 H new ATOM 0 HG LEU A 6 12.307 2.495 5.788 1.00 25.00 H new ATOM 0 HD11 LEU A 6 11.676 4.883 6.306 1.00 25.00 H new ATOM 0 HD12 LEU A 6 11.095 4.389 4.698 1.00 25.00 H new ATOM 0 HD13 LEU A 6 9.964 4.459 6.070 1.00 25.00 H new ATOM 0 HD21 LEU A 6 11.970 3.251 8.094 1.00 25.00 H new ATOM 0 HD22 LEU A 6 10.250 2.810 7.982 1.00 25.00 H new ATOM 0 HD23 LEU A 6 11.500 1.549 7.866 1.00 25.00 H new ATOM 89 N TRP A 7 8.923 -0.819 6.344 1.00 25.00 N ATOM 90 CA TRP A 7 8.288 -1.600 7.391 1.00 25.00 C ATOM 91 C TRP A 7 9.038 -2.907 7.640 1.00 25.00 C ATOM 92 O TRP A 7 9.274 -3.296 8.774 1.00 25.00 O ATOM 93 CB TRP A 7 6.842 -1.889 6.996 1.00 25.00 C ATOM 94 CG TRP A 7 6.039 -2.419 8.094 1.00 25.00 C ATOM 95 CD1 TRP A 7 5.180 -1.735 8.875 1.00 25.00 C ATOM 96 CD2 TRP A 7 6.000 -3.773 8.568 1.00 25.00 C ATOM 97 NE1 TRP A 7 4.607 -2.534 9.809 1.00 25.00 N ATOM 98 CE2 TRP A 7 5.101 -3.805 9.668 1.00 25.00 C ATOM 99 CE3 TRP A 7 6.639 -4.966 8.177 1.00 25.00 C ATOM 100 CZ2 TRP A 7 4.847 -4.988 10.393 1.00 25.00 C ATOM 101 CZ3 TRP A 7 6.389 -6.144 8.895 1.00 25.00 C ATOM 102 CH2 TRP A 7 5.503 -6.146 9.997 1.00 25.00 C ATOM 0 H TRP A 7 8.314 -0.619 5.551 1.00 25.00 H new ATOM 0 HA TRP A 7 8.309 -1.025 8.317 1.00 25.00 H new ATOM 0 HB2 TRP A 7 6.382 -0.971 6.629 1.00 25.00 H new ATOM 0 HB3 TRP A 7 6.833 -2.602 6.171 1.00 25.00 H new ATOM 0 HD1 TRP A 7 4.973 -0.680 8.770 1.00 25.00 H new ATOM 0 HE1 TRP A 7 3.921 -2.238 10.503 1.00 25.00 H new ATOM 0 HE3 TRP A 7 7.314 -4.973 7.334 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 4.164 -4.993 11.230 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 6.879 -7.061 8.603 1.00 25.00 H new ATOM 0 HH2 TRP A 7 5.334 -7.064 10.540 1.00 25.00 H new ATOM 113 N LYS A 8 9.437 -3.592 6.579 1.00 25.00 N ATOM 114 CA LYS A 8 10.175 -4.847 6.742 1.00 25.00 C ATOM 115 C LYS A 8 11.597 -4.591 7.229 1.00 25.00 C ATOM 116 O LYS A 8 12.185 -5.450 7.881 1.00 25.00 O ATOM 117 CB LYS A 8 10.167 -5.659 5.452 1.00 25.00 C ATOM 118 CG LYS A 8 8.788 -6.246 5.136 1.00 25.00 C ATOM 119 CD LYS A 8 8.836 -7.073 3.856 1.00 25.00 C ATOM 120 CE LYS A 8 7.448 -7.581 3.474 1.00 25.00 C ATOM 121 NZ LYS A 8 7.491 -8.393 2.204 1.00 25.00 N ATOM 0 H LYS A 8 9.270 -3.312 5.612 1.00 25.00 H new ATOM 0 HA LYS A 8 9.668 -5.436 7.506 1.00 25.00 H new ATOM 0 HB2 LYS A 8 10.486 -5.024 4.625 1.00 25.00 H new ATOM 0 HB3 LYS A 8 10.893 -6.468 5.531 1.00 25.00 H new ATOM 0 HG2 LYS A 8 8.454 -6.869 5.965 1.00 25.00 H new ATOM 0 HG3 LYS A 8 8.061 -5.441 5.028 1.00 25.00 H new ATOM 0 HD2 LYS A 8 9.241 -6.468 3.044 1.00 25.00 H new ATOM 0 HD3 LYS A 8 9.511 -7.918 3.991 1.00 25.00 H new ATOM 0 HE2 LYS A 8 7.046 -8.190 4.284 1.00 25.00 H new ATOM 0 HE3 LYS A 8 6.772 -6.736 3.345 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 6.533 -8.724 1.971 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 7.852 -7.803 1.427 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 8.117 -9.212 2.337 1.00 25.00 H new ATOM 135 N LYS A 9 12.144 -3.416 6.946 1.00 25.00 N ATOM 136 CA LYS A 9 13.456 -3.050 7.486 1.00 25.00 C ATOM 137 C LYS A 9 13.325 -2.924 9.009 1.00 25.00 C ATOM 138 O LYS A 9 14.039 -3.601 9.743 1.00 25.00 O ATOM 139 CB LYS A 9 13.963 -1.743 6.845 1.00 25.00 C ATOM 140 CG LYS A 9 15.450 -1.406 7.114 1.00 25.00 C ATOM 141 CD LYS A 9 15.710 -0.690 8.458 1.00 25.00 C ATOM 142 CE LYS A 9 15.121 0.727 8.505 1.00 25.00 C ATOM 143 NZ LYS A 9 15.368 1.331 9.851 1.00 25.00 N ATOM 0 H LYS A 9 11.711 -2.706 6.355 1.00 25.00 H new ATOM 0 HA LYS A 9 14.192 -3.818 7.250 1.00 25.00 H new ATOM 0 HB2 LYS A 9 13.811 -1.804 5.767 1.00 25.00 H new ATOM 0 HB3 LYS A 9 13.350 -0.918 7.208 1.00 25.00 H new ATOM 0 HG2 LYS A 9 16.029 -2.329 7.090 1.00 25.00 H new ATOM 0 HG3 LYS A 9 15.820 -0.777 6.304 1.00 25.00 H new ATOM 0 HD2 LYS A 9 15.283 -1.282 9.268 1.00 25.00 H new ATOM 0 HD3 LYS A 9 16.784 -0.637 8.634 1.00 25.00 H new ATOM 0 HE2 LYS A 9 15.573 1.345 7.730 1.00 25.00 H new ATOM 0 HE3 LYS A 9 14.051 0.693 8.302 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 14.968 2.291 9.880 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 14.916 0.746 10.582 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 16.392 1.377 10.028 1.00 25.00 H new ATOM 157 N LEU A 10 12.367 -2.131 9.473 1.00 25.00 N ATOM 158 CA LEU A 10 12.155 -1.945 10.916 1.00 25.00 C ATOM 159 C LEU A 10 11.660 -3.218 11.602 1.00 25.00 C ATOM 160 O LEU A 10 11.813 -3.374 12.809 1.00 25.00 O ATOM 161 CB LEU A 10 11.262 -0.724 11.217 1.00 25.00 C ATOM 162 CG LEU A 10 9.805 -0.659 10.736 1.00 25.00 C ATOM 163 CD1 LEU A 10 8.842 -1.476 11.596 1.00 25.00 C ATOM 164 CD2 LEU A 10 9.346 0.799 10.729 1.00 25.00 C ATOM 0 H LEU A 10 11.724 -1.606 8.880 1.00 25.00 H new ATOM 0 HA LEU A 10 13.131 -1.729 11.350 1.00 25.00 H new ATOM 0 HB2 LEU A 10 11.244 -0.604 12.300 1.00 25.00 H new ATOM 0 HB3 LEU A 10 11.770 0.149 10.808 1.00 25.00 H new ATOM 0 HG LEU A 10 9.784 -1.091 9.736 1.00 25.00 H new ATOM 0 HD11 LEU A 10 7.831 -1.384 11.198 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.143 -2.524 11.584 1.00 25.00 H new ATOM 0 HD13 LEU A 10 8.864 -1.104 12.620 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.312 0.853 10.388 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.418 1.208 11.737 1.00 25.00 H new ATOM 0 HD23 LEU A 10 9.980 1.377 10.057 1.00 25.00 H new ATOM 176 N LYS A 11 11.099 -4.153 10.839 1.00 25.00 N ATOM 177 CA LYS A 11 10.701 -5.460 11.387 1.00 25.00 C ATOM 178 C LYS A 11 11.874 -6.142 12.090 1.00 25.00 C ATOM 179 O LYS A 11 11.670 -6.936 12.990 1.00 25.00 O ATOM 180 CB LYS A 11 10.137 -6.396 10.306 1.00 25.00 C ATOM 181 CG LYS A 11 9.492 -7.665 10.893 1.00 25.00 C ATOM 182 CD LYS A 11 9.120 -8.691 9.840 1.00 25.00 C ATOM 183 CE LYS A 11 8.721 -10.018 10.502 1.00 25.00 C ATOM 184 NZ LYS A 11 7.558 -9.872 11.456 1.00 25.00 N ATOM 0 H LYS A 11 10.908 -4.037 9.844 1.00 25.00 H new ATOM 0 HA LYS A 11 9.911 -5.263 12.112 1.00 25.00 H new ATOM 0 HB2 LYS A 11 9.396 -5.857 9.716 1.00 25.00 H new ATOM 0 HB3 LYS A 11 10.939 -6.683 9.626 1.00 25.00 H new ATOM 0 HG2 LYS A 11 10.182 -8.119 11.605 1.00 25.00 H new ATOM 0 HG3 LYS A 11 8.598 -7.385 11.450 1.00 25.00 H new ATOM 0 HD2 LYS A 11 8.295 -8.317 9.234 1.00 25.00 H new ATOM 0 HD3 LYS A 11 9.962 -8.852 9.167 1.00 25.00 H new ATOM 0 HE2 LYS A 11 8.462 -10.741 9.728 1.00 25.00 H new ATOM 0 HE3 LYS A 11 9.578 -10.422 11.041 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 7.267 -10.811 11.795 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 7.845 -9.285 12.265 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 6.761 -9.419 10.965 1.00 25.00 H new ATOM 198 N LYS A 12 13.104 -5.831 11.706 1.00 25.00 N ATOM 199 CA LYS A 12 14.265 -6.407 12.399 1.00 25.00 C ATOM 200 C LYS A 12 14.242 -6.069 13.892 1.00 25.00 C ATOM 201 O LYS A 12 14.627 -6.888 14.705 1.00 25.00 O ATOM 202 CB LYS A 12 15.586 -5.918 11.788 1.00 25.00 C ATOM 203 CG LYS A 12 16.114 -6.775 10.624 1.00 25.00 C ATOM 204 CD LYS A 12 15.302 -6.613 9.330 1.00 25.00 C ATOM 205 CE LYS A 12 15.844 -7.493 8.208 1.00 25.00 C ATOM 206 NZ LYS A 12 17.254 -7.117 7.837 1.00 25.00 N ATOM 0 H LYS A 12 13.329 -5.199 10.938 1.00 25.00 H new ATOM 0 HA LYS A 12 14.201 -7.488 12.276 1.00 25.00 H new ATOM 0 HB2 LYS A 12 15.451 -4.895 11.436 1.00 25.00 H new ATOM 0 HB3 LYS A 12 16.343 -5.888 12.571 1.00 25.00 H new ATOM 0 HG2 LYS A 12 17.153 -6.508 10.428 1.00 25.00 H new ATOM 0 HG3 LYS A 12 16.105 -7.824 10.921 1.00 25.00 H new ATOM 0 HD2 LYS A 12 14.259 -6.868 9.521 1.00 25.00 H new ATOM 0 HD3 LYS A 12 15.323 -5.569 9.016 1.00 25.00 H new ATOM 0 HE2 LYS A 12 15.816 -8.537 8.519 1.00 25.00 H new ATOM 0 HE3 LYS A 12 15.201 -7.403 7.332 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 17.523 -7.602 6.957 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 17.313 -6.088 7.697 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 17.901 -7.400 8.600 1.00 25.00 H new ATOM 220 N ILE A 13 13.763 -4.884 14.237 1.00 25.00 N ATOM 221 CA ILE A 13 13.650 -4.457 15.633 1.00 25.00 C ATOM 222 C ILE A 13 12.469 -5.185 16.293 1.00 25.00 C ATOM 223 O ILE A 13 12.526 -5.566 17.452 1.00 25.00 O ATOM 224 CB ILE A 13 13.429 -2.909 15.721 1.00 25.00 C ATOM 225 CG1 ILE A 13 14.562 -2.163 14.976 1.00 25.00 C ATOM 226 CG2 ILE A 13 13.366 -2.445 17.199 1.00 25.00 C ATOM 227 CD1 ILE A 13 14.291 -0.668 14.741 1.00 25.00 C ATOM 0 H ILE A 13 13.441 -4.189 13.563 1.00 25.00 H new ATOM 0 HA ILE A 13 14.575 -4.705 16.153 1.00 25.00 H new ATOM 0 HB ILE A 13 12.477 -2.672 15.246 1.00 25.00 H new ATOM 0 HG12 ILE A 13 15.485 -2.267 15.546 1.00 25.00 H new ATOM 0 HG13 ILE A 13 14.726 -2.646 14.013 1.00 25.00 H new ATOM 0 HG21 ILE A 13 13.212 -1.367 17.236 1.00 25.00 H new ATOM 0 HG22 ILE A 13 12.540 -2.947 17.703 1.00 25.00 H new ATOM 0 HG23 ILE A 13 14.302 -2.695 17.699 1.00 25.00 H new ATOM 0 HD11 ILE A 13 15.135 -0.224 14.214 1.00 25.00 H new ATOM 0 HD12 ILE A 13 13.387 -0.552 14.143 1.00 25.00 H new ATOM 0 HD13 ILE A 13 14.158 -0.167 15.700 1.00 25.00 H new ATOM 239 N ILE A 14 11.411 -5.402 15.524 1.00 25.00 N ATOM 240 CA ILE A 14 10.211 -6.112 16.009 1.00 25.00 C ATOM 241 C ILE A 14 10.581 -7.562 16.347 1.00 25.00 C ATOM 242 O ILE A 14 10.032 -8.172 17.256 1.00 25.00 O ATOM 243 CB ILE A 14 9.072 -6.083 14.917 1.00 25.00 C ATOM 244 CG1 ILE A 14 8.687 -4.617 14.625 1.00 25.00 C ATOM 245 CG2 ILE A 14 7.819 -6.891 15.367 1.00 25.00 C ATOM 246 CD1 ILE A 14 7.565 -4.426 13.573 1.00 25.00 C ATOM 0 H ILE A 14 11.349 -5.098 14.552 1.00 25.00 H new ATOM 0 HA ILE A 14 9.839 -5.613 16.904 1.00 25.00 H new ATOM 0 HB ILE A 14 9.452 -6.555 14.011 1.00 25.00 H new ATOM 0 HG12 ILE A 14 8.372 -4.148 15.557 1.00 25.00 H new ATOM 0 HG13 ILE A 14 9.576 -4.086 14.285 1.00 25.00 H new ATOM 0 HG21 ILE A 14 7.058 -6.846 14.588 1.00 25.00 H new ATOM 0 HG22 ILE A 14 8.099 -7.930 15.541 1.00 25.00 H new ATOM 0 HG23 ILE A 14 7.421 -6.463 16.287 1.00 25.00 H new ATOM 0 HD11 ILE A 14 7.369 -3.362 13.440 1.00 25.00 H new ATOM 0 HD12 ILE A 14 7.879 -4.859 12.623 1.00 25.00 H new ATOM 0 HD13 ILE A 14 6.657 -4.922 13.915 1.00 25.00 H new ATOM 258 N ALA A 15 11.527 -8.096 15.593 1.00 25.00 N ATOM 259 CA ALA A 15 12.000 -9.468 15.761 1.00 25.00 C ATOM 260 C ALA A 15 13.105 -9.594 16.827 1.00 25.00 C ATOM 261 O ALA A 15 13.684 -10.672 16.994 1.00 25.00 O ATOM 262 CB ALA A 15 12.515 -9.992 14.410 1.00 25.00 C ATOM 0 H ALA A 15 11.994 -7.590 14.841 1.00 25.00 H new ATOM 0 HA ALA A 15 11.158 -10.065 16.110 1.00 25.00 H new ATOM 0 HB1 ALA A 15 12.870 -11.016 14.528 1.00 25.00 H new ATOM 0 HB2 ALA A 15 11.707 -9.970 13.679 1.00 25.00 H new ATOM 0 HB3 ALA A 15 13.334 -9.362 14.064 1.00 25.00 H new ATOM 268 N LYS A 16 13.437 -8.464 17.489 1.00 25.00 N ATOM 269 CA LYS A 16 14.543 -8.351 18.487 1.00 25.00 C ATOM 270 C LYS A 16 14.096 -8.233 19.950 1.00 25.00 C ATOM 271 O LYS A 16 14.717 -8.771 20.846 1.00 25.00 O ATOM 272 CB LYS A 16 15.517 -7.180 18.129 1.00 25.00 C ATOM 273 CG LYS A 16 16.820 -7.647 17.391 1.00 25.00 C ATOM 274 CD LYS A 16 17.771 -8.560 18.240 1.00 25.00 C ATOM 275 CE LYS A 16 18.327 -7.851 19.504 1.00 25.00 C ATOM 276 NZ LYS A 16 19.124 -8.846 20.304 1.00 25.00 N ATOM 0 H LYS A 16 12.940 -7.585 17.348 1.00 25.00 H new ATOM 0 HA LYS A 16 15.064 -9.306 18.415 1.00 25.00 H new ATOM 0 HB2 LYS A 16 14.991 -6.461 17.500 1.00 25.00 H new ATOM 0 HB3 LYS A 16 15.796 -6.658 19.045 1.00 25.00 H new ATOM 0 HG2 LYS A 16 16.535 -8.186 16.488 1.00 25.00 H new ATOM 0 HG3 LYS A 16 17.376 -6.765 17.074 1.00 25.00 H new ATOM 0 HD2 LYS A 16 17.230 -9.457 18.542 1.00 25.00 H new ATOM 0 HD3 LYS A 16 18.604 -8.885 17.617 1.00 25.00 H new ATOM 0 HE2 LYS A 16 18.954 -7.007 19.218 1.00 25.00 H new ATOM 0 HE3 LYS A 16 17.509 -7.452 20.104 1.00 25.00 H new ATOM 0 HZ1 LYS A 16 19.503 -8.383 21.155 1.00 25.00 H new ATOM 0 HZ2 LYS A 16 18.510 -9.637 20.584 1.00 25.00 H new ATOM 0 HZ3 LYS A 16 19.910 -9.206 19.726 1.00 25.00 H new TER 290 LYS A 16 HETATM 291 N NH2 A 101 13.000 -7.372 20.205 1.00 25.00 N