USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=4 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 Set 1.1: A 1 GLY N :NH3+ 160:sc= 0.172 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -178:sc= 0.159 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -170:sc= -0.05 (180deg=-0.149) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.880 0.400 0.503 1.00 25.00 N ATOM 2 CA GLY A 1 1.417 0.428 -0.882 1.00 25.00 C ATOM 3 C GLY A 1 2.337 1.585 -1.216 1.00 25.00 C ATOM 4 O GLY A 1 2.791 2.338 -0.382 1.00 25.00 O ATOM 0 H1 GLY A 1 0.031 -0.199 0.534 1.00 25.00 H new ATOM 0 H2 GLY A 1 1.600 0.014 1.147 1.00 25.00 H new ATOM 0 H3 GLY A 1 0.633 1.366 0.799 1.00 25.00 H new ATOM 0 HA2 GLY A 1 1.957 -0.502 -1.060 1.00 25.00 H new ATOM 0 HA3 GLY A 1 0.577 0.446 -1.576 1.00 25.00 H new ATOM 10 N ILE A 2 2.567 1.764 -2.518 1.00 25.00 N ATOM 11 CA ILE A 2 3.409 2.854 -3.029 1.00 25.00 C ATOM 12 C ILE A 2 2.820 4.229 -2.643 1.00 25.00 C ATOM 13 O ILE A 2 3.543 5.193 -2.319 1.00 25.00 O ATOM 14 CB ILE A 2 3.534 2.746 -4.580 1.00 25.00 C ATOM 15 CG1 ILE A 2 4.128 1.367 -4.971 1.00 25.00 C ATOM 16 CG2 ILE A 2 4.427 3.878 -5.129 1.00 25.00 C ATOM 17 CD1 ILE A 2 4.012 0.997 -6.475 1.00 25.00 C ATOM 0 H ILE A 2 2.179 1.164 -3.246 1.00 25.00 H new ATOM 0 HA ILE A 2 4.398 2.765 -2.580 1.00 25.00 H new ATOM 0 HB ILE A 2 2.540 2.843 -5.016 1.00 25.00 H new ATOM 0 HG12 ILE A 2 5.181 1.350 -4.690 1.00 25.00 H new ATOM 0 HG13 ILE A 2 3.629 0.595 -4.384 1.00 25.00 H new ATOM 0 HG21 ILE A 2 4.504 3.788 -6.213 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.988 4.843 -4.875 1.00 25.00 H new ATOM 0 HG23 ILE A 2 5.421 3.804 -4.688 1.00 25.00 H new ATOM 0 HD11 ILE A 2 4.456 0.016 -6.644 1.00 25.00 H new ATOM 0 HD12 ILE A 2 2.961 0.974 -6.764 1.00 25.00 H new ATOM 0 HD13 ILE A 2 4.537 1.741 -7.074 1.00 25.00 H new ATOM 29 N LEU A 3 1.489 4.292 -2.627 1.00 25.00 N ATOM 30 CA LEU A 3 0.785 5.524 -2.252 1.00 25.00 C ATOM 31 C LEU A 3 1.086 5.872 -0.800 1.00 25.00 C ATOM 32 O LEU A 3 1.338 7.019 -0.470 1.00 25.00 O ATOM 33 CB LEU A 3 -0.725 5.330 -2.445 1.00 25.00 C ATOM 34 CG LEU A 3 -1.591 6.576 -2.188 1.00 25.00 C ATOM 35 CD1 LEU A 3 -2.675 6.684 -3.273 1.00 25.00 C ATOM 36 CD2 LEU A 3 -2.236 6.488 -0.807 1.00 25.00 C ATOM 0 H LEU A 3 0.877 3.512 -2.867 1.00 25.00 H new ATOM 0 HA LEU A 3 1.125 6.342 -2.887 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -0.903 4.990 -3.465 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -1.059 4.533 -1.780 1.00 25.00 H new ATOM 0 HG LEU A 3 -0.961 7.465 -2.224 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -3.287 7.567 -3.089 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -2.203 6.767 -4.252 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -3.305 5.795 -3.248 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -2.847 7.374 -0.634 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -2.864 5.598 -0.755 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -1.458 6.429 -0.045 1.00 25.00 H new ATOM 48 N SER A 4 1.127 4.872 0.048 1.00 25.00 N ATOM 49 CA SER A 4 1.428 5.083 1.457 1.00 25.00 C ATOM 50 C SER A 4 2.852 5.583 1.692 1.00 25.00 C ATOM 51 O SER A 4 3.113 6.353 2.631 1.00 25.00 O ATOM 52 CB SER A 4 1.205 3.781 2.209 1.00 25.00 C ATOM 53 OG SER A 4 -0.030 3.179 1.805 1.00 25.00 O ATOM 0 H SER A 4 0.956 3.899 -0.207 1.00 25.00 H new ATOM 0 HA SER A 4 0.760 5.861 1.825 1.00 25.00 H new ATOM 0 HB2 SER A 4 2.031 3.096 2.017 1.00 25.00 H new ATOM 0 HB3 SER A 4 1.191 3.971 3.282 1.00 25.00 H new ATOM 0 HG SER A 4 -0.177 2.357 2.318 1.00 25.00 H new ATOM 59 N SER A 5 3.769 5.179 0.822 1.00 25.00 N ATOM 60 CA SER A 5 5.155 5.637 0.898 1.00 25.00 C ATOM 61 C SER A 5 5.205 7.111 0.557 1.00 25.00 C ATOM 62 O SER A 5 5.883 7.877 1.221 1.00 25.00 O ATOM 63 CB SER A 5 6.043 4.839 -0.071 1.00 25.00 C ATOM 64 OG SER A 5 5.772 3.462 0.017 1.00 25.00 O ATOM 0 H SER A 5 3.580 4.535 0.054 1.00 25.00 H new ATOM 0 HA SER A 5 5.531 5.479 1.909 1.00 25.00 H new ATOM 0 HB2 SER A 5 5.874 5.182 -1.092 1.00 25.00 H new ATOM 0 HB3 SER A 5 7.093 5.022 0.157 1.00 25.00 H new ATOM 0 HG SER A 5 6.347 2.975 -0.609 1.00 25.00 H new ATOM 70 N LEU A 6 4.459 7.501 -0.464 1.00 25.00 N ATOM 71 CA LEU A 6 4.383 8.896 -0.872 1.00 25.00 C ATOM 72 C LEU A 6 3.768 9.741 0.260 1.00 25.00 C ATOM 73 O LEU A 6 4.227 10.848 0.560 1.00 25.00 O ATOM 74 CB LEU A 6 3.555 9.012 -2.154 1.00 25.00 C ATOM 75 CG LEU A 6 3.847 10.189 -3.109 1.00 25.00 C ATOM 76 CD1 LEU A 6 3.215 9.881 -4.460 1.00 25.00 C ATOM 77 CD2 LEU A 6 3.323 11.526 -2.608 1.00 25.00 C ATOM 0 H LEU A 6 3.894 6.867 -1.029 1.00 25.00 H new ATOM 0 HA LEU A 6 5.386 9.273 -1.072 1.00 25.00 H new ATOM 0 HB2 LEU A 6 3.682 8.087 -2.717 1.00 25.00 H new ATOM 0 HB3 LEU A 6 2.505 9.069 -1.868 1.00 25.00 H new ATOM 0 HG LEU A 6 4.930 10.287 -3.179 1.00 25.00 H new ATOM 0 HD11 LEU A 6 3.411 10.702 -5.149 1.00 25.00 H new ATOM 0 HD12 LEU A 6 3.642 8.962 -4.860 1.00 25.00 H new ATOM 0 HD13 LEU A 6 2.139 9.758 -4.339 1.00 25.00 H new ATOM 0 HD21 LEU A 6 3.565 12.305 -3.330 1.00 25.00 H new ATOM 0 HD22 LEU A 6 2.242 11.469 -2.484 1.00 25.00 H new ATOM 0 HD23 LEU A 6 3.786 11.763 -1.650 1.00 25.00 H new ATOM 89 N TRP A 7 2.727 9.201 0.869 1.00 25.00 N ATOM 90 CA TRP A 7 2.004 9.867 1.942 1.00 25.00 C ATOM 91 C TRP A 7 2.925 10.157 3.133 1.00 25.00 C ATOM 92 O TRP A 7 2.984 11.278 3.640 1.00 25.00 O ATOM 93 CB TRP A 7 0.800 9.001 2.368 1.00 25.00 C ATOM 94 CG TRP A 7 -0.186 9.744 3.213 1.00 25.00 C ATOM 95 CD1 TRP A 7 -1.366 10.331 2.820 1.00 25.00 C ATOM 96 CD2 TRP A 7 -0.079 10.015 4.630 1.00 25.00 C ATOM 97 NE1 TRP A 7 -1.988 10.947 3.871 1.00 25.00 N ATOM 98 CE2 TRP A 7 -1.227 10.776 5.005 1.00 25.00 C ATOM 99 CE3 TRP A 7 0.874 9.702 5.611 1.00 25.00 C ATOM 100 CZ2 TRP A 7 -1.430 11.218 6.330 1.00 25.00 C ATOM 101 CZ3 TRP A 7 0.675 10.124 6.939 1.00 25.00 C ATOM 102 CH2 TRP A 7 -0.473 10.893 7.286 1.00 25.00 C ATOM 0 H TRP A 7 2.356 8.281 0.632 1.00 25.00 H new ATOM 0 HA TRP A 7 1.637 10.826 1.577 1.00 25.00 H new ATOM 0 HB2 TRP A 7 0.296 8.626 1.477 1.00 25.00 H new ATOM 0 HB3 TRP A 7 1.161 8.133 2.919 1.00 25.00 H new ATOM 0 HD1 TRP A 7 -1.752 10.308 1.812 1.00 25.00 H new ATOM 0 HE1 TRP A 7 -2.873 11.452 3.822 1.00 25.00 H new ATOM 0 HE3 TRP A 7 1.757 9.139 5.348 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 -2.305 11.793 6.595 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 1.397 9.863 7.699 1.00 25.00 H new ATOM 0 HH2 TRP A 7 -0.602 11.228 8.305 1.00 25.00 H new ATOM 113 N LYS A 8 3.668 9.169 3.594 1.00 25.00 N ATOM 114 CA LYS A 8 4.562 9.422 4.750 1.00 25.00 C ATOM 115 C LYS A 8 5.777 10.256 4.364 1.00 25.00 C ATOM 116 O LYS A 8 6.262 11.039 5.167 1.00 25.00 O ATOM 117 CB LYS A 8 4.952 8.114 5.446 1.00 25.00 C ATOM 118 CG LYS A 8 3.815 7.617 6.301 1.00 25.00 C ATOM 119 CD LYS A 8 4.284 6.619 7.351 1.00 25.00 C ATOM 120 CE LYS A 8 3.163 6.420 8.382 1.00 25.00 C ATOM 121 NZ LYS A 8 3.613 5.562 9.497 1.00 25.00 N ATOM 0 H LYS A 8 3.686 8.220 3.220 1.00 25.00 H new ATOM 0 HA LYS A 8 4.002 10.017 5.471 1.00 25.00 H new ATOM 0 HB2 LYS A 8 5.212 7.362 4.701 1.00 25.00 H new ATOM 0 HB3 LYS A 8 5.837 8.272 6.062 1.00 25.00 H new ATOM 0 HG2 LYS A 8 3.335 8.463 6.794 1.00 25.00 H new ATOM 0 HG3 LYS A 8 3.062 7.149 5.667 1.00 25.00 H new ATOM 0 HD2 LYS A 8 4.538 5.669 6.881 1.00 25.00 H new ATOM 0 HD3 LYS A 8 5.187 6.983 7.841 1.00 25.00 H new ATOM 0 HE2 LYS A 8 2.845 7.388 8.769 1.00 25.00 H new ATOM 0 HE3 LYS A 8 2.296 5.969 7.899 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 2.837 5.444 10.179 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 3.894 4.631 9.127 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 4.425 6.006 9.971 1.00 25.00 H new ATOM 135 N LYS A 9 6.197 10.170 3.106 1.00 25.00 N ATOM 136 CA LYS A 9 7.278 11.040 2.607 1.00 25.00 C ATOM 137 C LYS A 9 6.920 12.501 2.795 1.00 25.00 C ATOM 138 O LYS A 9 7.718 13.274 3.314 1.00 25.00 O ATOM 139 CB LYS A 9 7.537 10.765 1.122 1.00 25.00 C ATOM 140 CG LYS A 9 8.612 11.646 0.470 1.00 25.00 C ATOM 141 CD LYS A 9 8.634 11.495 -1.058 1.00 25.00 C ATOM 142 CE LYS A 9 7.457 12.233 -1.713 1.00 25.00 C ATOM 143 NZ LYS A 9 7.450 12.123 -3.197 1.00 25.00 N ATOM 0 H LYS A 9 5.818 9.521 2.416 1.00 25.00 H new ATOM 0 HA LYS A 9 8.180 10.821 3.178 1.00 25.00 H new ATOM 0 HB2 LYS A 9 7.828 9.721 1.008 1.00 25.00 H new ATOM 0 HB3 LYS A 9 6.603 10.897 0.577 1.00 25.00 H new ATOM 0 HG2 LYS A 9 8.431 12.689 0.728 1.00 25.00 H new ATOM 0 HG3 LYS A 9 9.590 11.383 0.874 1.00 25.00 H new ATOM 0 HD2 LYS A 9 9.573 11.885 -1.450 1.00 25.00 H new ATOM 0 HD3 LYS A 9 8.594 10.438 -1.321 1.00 25.00 H new ATOM 0 HE2 LYS A 9 6.522 11.833 -1.321 1.00 25.00 H new ATOM 0 HE3 LYS A 9 7.495 13.286 -1.433 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 6.633 12.641 -3.580 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 8.328 12.529 -3.579 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 7.384 11.122 -3.471 1.00 25.00 H new ATOM 157 N LEU A 10 5.722 12.904 2.382 1.00 25.00 N ATOM 158 CA LEU A 10 5.332 14.307 2.503 1.00 25.00 C ATOM 159 C LEU A 10 5.090 14.696 3.965 1.00 25.00 C ATOM 160 O LEU A 10 5.306 15.841 4.348 1.00 25.00 O ATOM 161 CB LEU A 10 4.115 14.625 1.612 1.00 25.00 C ATOM 162 CG LEU A 10 2.767 13.882 1.728 1.00 25.00 C ATOM 163 CD1 LEU A 10 1.903 14.406 2.866 1.00 25.00 C ATOM 164 CD2 LEU A 10 2.017 14.018 0.421 1.00 25.00 C ATOM 0 H LEU A 10 5.016 12.294 1.969 1.00 25.00 H new ATOM 0 HA LEU A 10 6.162 14.917 2.145 1.00 25.00 H new ATOM 0 HB2 LEU A 10 3.897 15.684 1.753 1.00 25.00 H new ATOM 0 HB3 LEU A 10 4.447 14.503 0.581 1.00 25.00 H new ATOM 0 HG LEU A 10 2.984 12.836 1.946 1.00 25.00 H new ATOM 0 HD11 LEU A 10 0.968 13.847 2.900 1.00 25.00 H new ATOM 0 HD12 LEU A 10 2.433 14.285 3.811 1.00 25.00 H new ATOM 0 HD13 LEU A 10 1.689 15.462 2.703 1.00 25.00 H new ATOM 0 HD21 LEU A 10 1.063 13.496 0.493 1.00 25.00 H new ATOM 0 HD22 LEU A 10 1.839 15.073 0.212 1.00 25.00 H new ATOM 0 HD23 LEU A 10 2.608 13.583 -0.385 1.00 25.00 H new ATOM 176 N LYS A 11 4.720 13.725 4.786 1.00 25.00 N ATOM 177 CA LYS A 11 4.495 13.976 6.209 1.00 25.00 C ATOM 178 C LYS A 11 5.796 14.261 6.965 1.00 25.00 C ATOM 179 O LYS A 11 5.765 14.867 8.026 1.00 25.00 O ATOM 180 CB LYS A 11 3.778 12.813 6.850 1.00 25.00 C ATOM 181 CG LYS A 11 2.769 13.250 7.942 1.00 25.00 C ATOM 182 CD LYS A 11 2.601 12.213 9.028 1.00 25.00 C ATOM 183 CE LYS A 11 3.681 12.305 10.071 1.00 25.00 C ATOM 184 NZ LYS A 11 3.633 11.124 11.009 1.00 25.00 N ATOM 0 H LYS A 11 4.569 12.759 4.497 1.00 25.00 H new ATOM 0 HA LYS A 11 3.872 14.868 6.274 1.00 25.00 H new ATOM 0 HB2 LYS A 11 3.250 12.250 6.080 1.00 25.00 H new ATOM 0 HB3 LYS A 11 4.513 12.139 7.291 1.00 25.00 H new ATOM 0 HG2 LYS A 11 3.105 14.186 8.388 1.00 25.00 H new ATOM 0 HG3 LYS A 11 1.802 13.446 7.480 1.00 25.00 H new ATOM 0 HD2 LYS A 11 1.628 12.340 9.502 1.00 25.00 H new ATOM 0 HD3 LYS A 11 2.611 11.218 8.583 1.00 25.00 H new ATOM 0 HE2 LYS A 11 4.656 12.349 9.586 1.00 25.00 H new ATOM 0 HE3 LYS A 11 3.565 13.229 10.638 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 4.389 11.213 11.718 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 2.710 11.098 11.488 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 3.767 10.246 10.468 1.00 25.00 H new ATOM 198 N LYS A 12 6.927 13.829 6.410 1.00 25.00 N ATOM 199 CA LYS A 12 8.234 14.123 7.013 1.00 25.00 C ATOM 200 C LYS A 12 8.466 15.619 7.160 1.00 25.00 C ATOM 201 O LYS A 12 9.148 16.059 8.066 1.00 25.00 O ATOM 202 CB LYS A 12 9.379 13.525 6.167 1.00 25.00 C ATOM 203 CG LYS A 12 10.755 13.748 6.814 1.00 25.00 C ATOM 204 CD LYS A 12 11.885 13.176 5.998 1.00 25.00 C ATOM 205 CE LYS A 12 13.227 13.411 6.756 1.00 25.00 C ATOM 206 NZ LYS A 12 13.512 14.874 7.105 1.00 25.00 N ATOM 0 H LYS A 12 6.970 13.279 5.552 1.00 25.00 H new ATOM 0 HA LYS A 12 8.229 13.668 8.003 1.00 25.00 H new ATOM 0 HB2 LYS A 12 9.211 12.456 6.034 1.00 25.00 H new ATOM 0 HB3 LYS A 12 9.369 13.975 5.174 1.00 25.00 H new ATOM 0 HG2 LYS A 12 10.917 14.817 6.952 1.00 25.00 H new ATOM 0 HG3 LYS A 12 10.763 13.294 7.805 1.00 25.00 H new ATOM 0 HD2 LYS A 12 11.728 12.110 5.832 1.00 25.00 H new ATOM 0 HD3 LYS A 12 11.919 13.650 5.017 1.00 25.00 H new ATOM 0 HE2 LYS A 12 13.217 12.827 7.676 1.00 25.00 H new ATOM 0 HE3 LYS A 12 14.046 13.030 6.146 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 14.489 14.964 7.451 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 13.389 15.463 6.257 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 12.852 15.189 7.845 1.00 25.00 H new ATOM 220 N ILE A 13 7.899 16.397 6.249 1.00 25.00 N ATOM 221 CA ILE A 13 8.062 17.847 6.249 1.00 25.00 C ATOM 222 C ILE A 13 7.360 18.451 7.468 1.00 25.00 C ATOM 223 O ILE A 13 7.760 19.472 7.986 1.00 25.00 O ATOM 224 CB ILE A 13 7.498 18.417 4.898 1.00 25.00 C ATOM 225 CG1 ILE A 13 8.301 17.794 3.721 1.00 25.00 C ATOM 226 CG2 ILE A 13 7.580 19.972 4.854 1.00 25.00 C ATOM 227 CD1 ILE A 13 7.580 17.875 2.384 1.00 25.00 C ATOM 0 H ILE A 13 7.315 16.044 5.491 1.00 25.00 H new ATOM 0 HA ILE A 13 9.116 18.115 6.321 1.00 25.00 H new ATOM 0 HB ILE A 13 6.445 18.150 4.813 1.00 25.00 H new ATOM 0 HG12 ILE A 13 9.262 18.302 3.638 1.00 25.00 H new ATOM 0 HG13 ILE A 13 8.512 16.749 3.948 1.00 25.00 H new ATOM 0 HG21 ILE A 13 7.181 20.331 3.905 1.00 25.00 H new ATOM 0 HG22 ILE A 13 6.997 20.390 5.674 1.00 25.00 H new ATOM 0 HG23 ILE A 13 8.620 20.284 4.952 1.00 25.00 H new ATOM 0 HD11 ILE A 13 8.198 17.422 1.609 1.00 25.00 H new ATOM 0 HD12 ILE A 13 6.631 17.342 2.449 1.00 25.00 H new ATOM 0 HD13 ILE A 13 7.393 18.919 2.134 1.00 25.00 H new ATOM 239 N ILE A 14 6.315 17.787 7.934 1.00 25.00 N ATOM 240 CA ILE A 14 5.570 18.232 9.118 1.00 25.00 C ATOM 241 C ILE A 14 6.178 17.629 10.399 1.00 25.00 C ATOM 242 O ILE A 14 6.130 18.235 11.476 1.00 25.00 O ATOM 243 CB ILE A 14 4.074 17.779 9.014 1.00 25.00 C ATOM 244 CG1 ILE A 14 3.429 18.263 7.680 1.00 25.00 C ATOM 245 CG2 ILE A 14 3.225 18.277 10.224 1.00 25.00 C ATOM 246 CD1 ILE A 14 3.422 19.805 7.465 1.00 25.00 C ATOM 0 H ILE A 14 5.955 16.931 7.512 1.00 25.00 H new ATOM 0 HA ILE A 14 5.628 19.319 9.164 1.00 25.00 H new ATOM 0 HB ILE A 14 4.078 16.689 9.030 1.00 25.00 H new ATOM 0 HG12 ILE A 14 3.961 17.799 6.849 1.00 25.00 H new ATOM 0 HG13 ILE A 14 2.401 17.903 7.641 1.00 25.00 H new ATOM 0 HG21 ILE A 14 2.195 17.939 10.109 1.00 25.00 H new ATOM 0 HG22 ILE A 14 3.638 17.874 11.149 1.00 25.00 H new ATOM 0 HG23 ILE A 14 3.248 19.366 10.261 1.00 25.00 H new ATOM 0 HD11 ILE A 14 2.952 20.037 6.509 1.00 25.00 H new ATOM 0 HD12 ILE A 14 2.862 20.282 8.270 1.00 25.00 H new ATOM 0 HD13 ILE A 14 4.447 20.177 7.466 1.00 25.00 H new ATOM 258 N ALA A 15 6.719 16.421 10.285 1.00 25.00 N ATOM 259 CA ALA A 15 7.255 15.698 11.437 1.00 25.00 C ATOM 260 C ALA A 15 8.698 16.091 11.816 1.00 25.00 C ATOM 261 O ALA A 15 9.642 15.342 11.538 1.00 25.00 O ATOM 262 CB ALA A 15 7.175 14.182 11.163 1.00 25.00 C ATOM 0 H ALA A 15 6.799 15.918 9.401 1.00 25.00 H new ATOM 0 HA ALA A 15 6.640 15.976 12.293 1.00 25.00 H new ATOM 0 HB1 ALA A 15 7.573 13.636 12.018 1.00 25.00 H new ATOM 0 HB2 ALA A 15 6.136 13.896 11.002 1.00 25.00 H new ATOM 0 HB3 ALA A 15 7.759 13.941 10.275 1.00 25.00 H new ATOM 268 N LYS A 16 8.800 17.244 12.538 1.00 25.00 N ATOM 269 CA LYS A 16 10.043 17.856 13.121 1.00 25.00 C ATOM 270 C LYS A 16 10.902 18.543 12.052 1.00 25.00 C ATOM 271 O LYS A 16 11.910 18.067 11.545 1.00 25.00 O ATOM 272 CB LYS A 16 10.901 16.895 14.019 1.00 25.00 C ATOM 273 CG LYS A 16 10.179 16.514 15.340 1.00 25.00 C ATOM 274 CD LYS A 16 11.109 15.644 16.205 1.00 25.00 C ATOM 275 CE LYS A 16 10.466 15.268 17.534 1.00 25.00 C ATOM 276 NZ LYS A 16 11.486 14.475 18.352 1.00 25.00 N ATOM 0 H LYS A 16 7.974 17.807 12.743 1.00 25.00 H new ATOM 0 HA LYS A 16 9.670 18.618 13.805 1.00 25.00 H new ATOM 0 HB2 LYS A 16 11.130 15.988 13.459 1.00 25.00 H new ATOM 0 HB3 LYS A 16 11.852 17.374 14.253 1.00 25.00 H new ATOM 0 HG2 LYS A 16 9.897 17.415 15.885 1.00 25.00 H new ATOM 0 HG3 LYS A 16 9.259 15.973 15.120 1.00 25.00 H new ATOM 0 HD2 LYS A 16 11.369 14.737 15.659 1.00 25.00 H new ATOM 0 HD3 LYS A 16 12.039 16.182 16.391 1.00 25.00 H new ATOM 0 HE2 LYS A 16 10.159 16.163 18.074 1.00 25.00 H new ATOM 0 HE3 LYS A 16 9.568 14.673 17.367 1.00 25.00 H new ATOM 0 HZ1 LYS A 16 11.066 14.208 19.265 1.00 25.00 H new ATOM 0 HZ2 LYS A 16 11.757 13.617 17.831 1.00 25.00 H new ATOM 0 HZ3 LYS A 16 12.330 15.061 18.517 1.00 25.00 H new TER 290 LYS A 16 HETATM 291 N NH2 A 101 10.422 19.833 11.708 1.00 25.00 N