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+ -126:sc= 0.00222 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 68:sc= 0.193 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0121) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0531) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.996 -0.008 0.249 1.00 25.00 N ATOM 2 CA GLY A 1 2.553 0.240 -1.115 1.00 25.00 C ATOM 3 C GLY A 1 2.966 1.664 -1.386 1.00 25.00 C ATOM 4 O GLY A 1 3.207 2.459 -0.515 1.00 25.00 O ATOM 0 H1 GLY A 1 2.522 -0.782 0.703 1.00 25.00 H new ATOM 0 H2 GLY A 1 2.086 0.855 0.823 1.00 25.00 H new ATOM 0 H3 GLY A 1 0.992 -0.270 0.172 1.00 25.00 H new ATOM 0 HA2 GLY A 1 3.418 -0.407 -1.261 1.00 25.00 H new ATOM 0 HA3 GLY A 1 1.807 -0.053 -1.854 1.00 25.00 H new ATOM 10 N ILE A 2 3.105 2.011 -2.701 1.00 25.00 N ATOM 11 CA ILE A 2 3.678 3.318 -3.100 1.00 25.00 C ATOM 12 C ILE A 2 2.832 4.516 -2.708 1.00 25.00 C ATOM 13 O ILE A 2 3.368 5.591 -2.434 1.00 25.00 O ATOM 14 CB ILE A 2 4.017 3.324 -4.643 1.00 25.00 C ATOM 15 CG1 ILE A 2 2.740 3.388 -5.496 1.00 25.00 C ATOM 16 CG2 ILE A 2 4.892 2.064 -5.027 1.00 25.00 C ATOM 17 CD1 ILE A 2 3.007 3.603 -6.963 1.00 25.00 C ATOM 0 H ILE A 2 2.832 1.413 -3.481 1.00 25.00 H new ATOM 0 HA ILE A 2 4.601 3.431 -2.531 1.00 25.00 H new ATOM 0 HB ILE A 2 4.599 4.221 -4.854 1.00 25.00 H new ATOM 0 HG12 ILE A 2 2.181 2.461 -5.369 1.00 25.00 H new ATOM 0 HG13 ILE A 2 2.107 4.195 -5.128 1.00 25.00 H new ATOM 0 HG21 ILE A 2 5.115 2.087 -6.094 1.00 25.00 H new ATOM 0 HG22 ILE A 2 5.824 2.082 -4.462 1.00 25.00 H new ATOM 0 HG23 ILE A 2 4.342 1.153 -4.791 1.00 25.00 H new ATOM 0 HD11 ILE A 2 2.061 3.638 -7.504 1.00 25.00 H new ATOM 0 HD12 ILE A 2 3.539 4.544 -7.102 1.00 25.00 H new ATOM 0 HD13 ILE A 2 3.614 2.783 -7.346 1.00 25.00 H new ATOM 29 N LEU A 3 1.513 4.363 -2.591 1.00 25.00 N ATOM 30 CA LEU A 3 0.689 5.502 -2.152 1.00 25.00 C ATOM 31 C LEU A 3 1.039 5.813 -0.697 1.00 25.00 C ATOM 32 O LEU A 3 1.167 6.957 -0.299 1.00 25.00 O ATOM 33 CB LEU A 3 -0.788 5.203 -2.337 1.00 25.00 C ATOM 34 CG LEU A 3 -1.704 6.403 -2.073 1.00 25.00 C ATOM 35 CD1 LEU A 3 -2.906 6.376 -3.042 1.00 25.00 C ATOM 36 CD2 LEU A 3 -2.242 6.439 -0.647 1.00 25.00 C ATOM 0 H LEU A 3 1.003 3.501 -2.784 1.00 25.00 H new ATOM 0 HA LEU A 3 0.900 6.381 -2.762 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -0.952 4.851 -3.355 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -1.070 4.389 -1.669 1.00 25.00 H new ATOM 0 HG LEU A 3 -1.093 7.292 -2.228 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -3.551 7.233 -2.846 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -2.546 6.420 -4.070 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -3.471 5.456 -2.895 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -2.884 7.311 -0.522 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -2.818 5.534 -0.452 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -1.410 6.497 0.054 1.00 25.00 H new ATOM 48 N SER A 4 1.193 4.765 0.080 1.00 25.00 N ATOM 49 CA SER A 4 1.436 4.902 1.497 1.00 25.00 C ATOM 50 C SER A 4 2.812 5.533 1.719 1.00 25.00 C ATOM 51 O SER A 4 2.965 6.420 2.598 1.00 25.00 O ATOM 52 CB SER A 4 1.366 3.516 2.189 1.00 25.00 C ATOM 53 OG SER A 4 1.232 3.631 3.594 1.00 25.00 O ATOM 0 H SER A 4 1.154 3.801 -0.250 1.00 25.00 H new ATOM 0 HA SER A 4 0.671 5.545 1.932 1.00 25.00 H new ATOM 0 HB2 SER A 4 0.522 2.953 1.789 1.00 25.00 H new ATOM 0 HB3 SER A 4 2.267 2.948 1.956 1.00 25.00 H new ATOM 0 HG SER A 4 1.190 2.737 3.993 1.00 25.00 H new ATOM 59 N SER A 5 3.789 5.104 0.929 1.00 25.00 N ATOM 60 CA SER A 5 5.167 5.640 1.002 1.00 25.00 C ATOM 61 C SER A 5 5.172 7.129 0.651 1.00 25.00 C ATOM 62 O SER A 5 5.806 7.906 1.322 1.00 25.00 O ATOM 63 CB SER A 5 6.094 4.871 0.058 1.00 25.00 C ATOM 64 OG SER A 5 6.064 3.465 0.302 1.00 25.00 O ATOM 0 H SER A 5 3.663 4.381 0.221 1.00 25.00 H new ATOM 0 HA SER A 5 5.533 5.516 2.021 1.00 25.00 H new ATOM 0 HB2 SER A 5 5.802 5.066 -0.974 1.00 25.00 H new ATOM 0 HB3 SER A 5 7.114 5.237 0.175 1.00 25.00 H new ATOM 0 HG SER A 5 5.189 3.107 0.045 1.00 25.00 H new ATOM 70 N LEU A 6 4.456 7.525 -0.409 1.00 25.00 N ATOM 71 CA LEU A 6 4.407 8.902 -0.826 1.00 25.00 C ATOM 72 C LEU A 6 3.752 9.759 0.235 1.00 25.00 C ATOM 73 O LEU A 6 4.158 10.914 0.495 1.00 25.00 O ATOM 74 CB LEU A 6 3.626 9.015 -2.157 1.00 25.00 C ATOM 75 CG LEU A 6 4.488 9.201 -3.435 1.00 25.00 C ATOM 76 CD1 LEU A 6 5.101 10.586 -3.386 1.00 25.00 C ATOM 77 CD2 LEU A 6 5.603 8.145 -3.648 1.00 25.00 C ATOM 0 H LEU A 6 3.903 6.893 -0.988 1.00 25.00 H new ATOM 0 HA LEU A 6 5.426 9.260 -0.973 1.00 25.00 H new ATOM 0 HB2 LEU A 6 3.021 8.117 -2.278 1.00 25.00 H new ATOM 0 HB3 LEU A 6 2.937 9.856 -2.081 1.00 25.00 H new ATOM 0 HG LEU A 6 3.816 9.067 -4.283 1.00 25.00 H new ATOM 0 HD11 LEU A 6 5.713 10.744 -4.274 1.00 25.00 H new ATOM 0 HD12 LEU A 6 4.309 11.334 -3.354 1.00 25.00 H new ATOM 0 HD13 LEU A 6 5.723 10.677 -2.495 1.00 25.00 H new ATOM 0 HD21 LEU A 6 6.144 8.368 -4.568 1.00 25.00 H new ATOM 0 HD22 LEU A 6 6.294 8.170 -2.805 1.00 25.00 H new ATOM 0 HD23 LEU A 6 5.156 7.154 -3.721 1.00 25.00 H new ATOM 89 N TRP A 7 2.711 9.198 0.857 1.00 25.00 N ATOM 90 CA TRP A 7 1.998 9.907 1.887 1.00 25.00 C ATOM 91 C TRP A 7 2.894 10.171 3.085 1.00 25.00 C ATOM 92 O TRP A 7 3.008 11.301 3.561 1.00 25.00 O ATOM 93 CB TRP A 7 0.765 9.147 2.305 1.00 25.00 C ATOM 94 CG TRP A 7 -0.111 9.975 3.098 1.00 25.00 C ATOM 95 CD1 TRP A 7 -1.197 10.673 2.680 1.00 25.00 C ATOM 96 CD2 TRP A 7 -0.022 10.227 4.507 1.00 25.00 C ATOM 97 NE1 TRP A 7 -1.777 11.359 3.684 1.00 25.00 N ATOM 98 CE2 TRP A 7 -1.069 11.153 4.829 1.00 25.00 C ATOM 99 CE3 TRP A 7 0.859 9.829 5.524 1.00 25.00 C ATOM 100 CZ2 TRP A 7 -1.224 11.656 6.124 1.00 25.00 C ATOM 101 CZ3 TRP A 7 0.678 10.320 6.842 1.00 25.00 C ATOM 102 CH2 TRP A 7 -0.383 11.236 7.123 1.00 25.00 C ATOM 0 H TRP A 7 2.357 8.263 0.657 1.00 25.00 H new ATOM 0 HA TRP A 7 1.686 10.868 1.478 1.00 25.00 H new ATOM 0 HB2 TRP A 7 0.235 8.793 1.421 1.00 25.00 H new ATOM 0 HB3 TRP A 7 1.054 8.265 2.877 1.00 25.00 H new ATOM 0 HD1 TRP A 7 -1.555 10.678 1.661 1.00 25.00 H new ATOM 0 HE1 TRP A 7 -2.612 11.939 3.600 1.00 25.00 H new ATOM 0 HE3 TRP A 7 1.671 9.152 5.304 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 -2.003 12.373 6.337 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 1.341 10.002 7.633 1.00 25.00 H new ATOM 0 HH2 TRP A 7 -0.524 11.600 8.130 1.00 25.00 H new ATOM 113 N LYS A 8 3.666 9.172 3.522 1.00 25.00 N ATOM 114 CA LYS A 8 4.582 9.412 4.623 1.00 25.00 C ATOM 115 C LYS A 8 5.832 10.234 4.236 1.00 25.00 C ATOM 116 O LYS A 8 6.416 10.867 5.107 1.00 25.00 O ATOM 117 CB LYS A 8 4.946 8.104 5.335 1.00 25.00 C ATOM 118 CG LYS A 8 3.792 7.618 6.247 1.00 25.00 C ATOM 119 CD LYS A 8 4.304 6.797 7.490 1.00 25.00 C ATOM 120 CE LYS A 8 3.140 6.488 8.461 1.00 25.00 C ATOM 121 NZ LYS A 8 3.540 5.808 9.766 1.00 25.00 N ATOM 0 H LYS A 8 3.673 8.225 3.143 1.00 25.00 H new ATOM 0 HA LYS A 8 4.043 10.043 5.329 1.00 25.00 H new ATOM 0 HB2 LYS A 8 5.175 7.337 4.595 1.00 25.00 H new ATOM 0 HB3 LYS A 8 5.846 8.251 5.932 1.00 25.00 H new ATOM 0 HG2 LYS A 8 3.222 8.480 6.595 1.00 25.00 H new ATOM 0 HG3 LYS A 8 3.110 6.999 5.664 1.00 25.00 H new ATOM 0 HD2 LYS A 8 4.760 5.866 7.154 1.00 25.00 H new ATOM 0 HD3 LYS A 8 5.078 7.361 8.011 1.00 25.00 H new ATOM 0 HE2 LYS A 8 2.630 7.422 8.699 1.00 25.00 H new ATOM 0 HE3 LYS A 8 2.419 5.853 7.946 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 2.692 5.644 10.346 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 3.998 4.898 9.557 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 4.203 6.418 10.286 1.00 25.00 H new ATOM 135 N LYS A 9 6.197 10.280 2.945 1.00 25.00 N ATOM 136 CA LYS A 9 7.284 11.164 2.490 1.00 25.00 C ATOM 137 C LYS A 9 6.895 12.608 2.796 1.00 25.00 C ATOM 138 O LYS A 9 7.736 13.404 3.164 1.00 25.00 O ATOM 139 CB LYS A 9 7.564 11.032 0.994 1.00 25.00 C ATOM 140 CG LYS A 9 8.435 9.839 0.570 1.00 25.00 C ATOM 141 CD LYS A 9 9.902 9.975 0.979 1.00 25.00 C ATOM 142 CE LYS A 9 10.648 11.089 0.191 1.00 25.00 C ATOM 143 NZ LYS A 9 10.782 10.797 -1.303 1.00 25.00 N ATOM 0 H LYS A 9 5.764 9.725 2.207 1.00 25.00 H new ATOM 0 HA LYS A 9 8.192 10.873 3.017 1.00 25.00 H new ATOM 0 HB2 LYS A 9 6.610 10.963 0.472 1.00 25.00 H new ATOM 0 HB3 LYS A 9 8.048 11.948 0.654 1.00 25.00 H new ATOM 0 HG2 LYS A 9 8.027 8.928 1.009 1.00 25.00 H new ATOM 0 HG3 LYS A 9 8.378 9.725 -0.512 1.00 25.00 H new ATOM 0 HD2 LYS A 9 9.958 10.192 2.046 1.00 25.00 H new ATOM 0 HD3 LYS A 9 10.408 9.023 0.820 1.00 25.00 H new ATOM 0 HE2 LYS A 9 10.118 12.032 0.322 1.00 25.00 H new ATOM 0 HE3 LYS A 9 11.642 11.220 0.618 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 11.318 11.563 -1.760 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 11.284 9.896 -1.437 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 9.836 10.734 -1.731 1.00 25.00 H new ATOM 157 N LEU A 10 5.611 12.943 2.640 1.00 25.00 N ATOM 158 CA LEU A 10 5.123 14.312 2.912 1.00 25.00 C ATOM 159 C LEU A 10 5.054 14.548 4.410 1.00 25.00 C ATOM 160 O LEU A 10 5.495 15.585 4.894 1.00 25.00 O ATOM 161 CB LEU A 10 3.766 14.583 2.215 1.00 25.00 C ATOM 162 CG LEU A 10 2.477 14.648 3.055 1.00 25.00 C ATOM 163 CD1 LEU A 10 2.219 16.042 3.619 1.00 25.00 C ATOM 164 CD2 LEU A 10 1.271 14.180 2.235 1.00 25.00 C ATOM 0 H LEU A 10 4.888 12.294 2.329 1.00 25.00 H new ATOM 0 HA LEU A 10 5.831 15.025 2.489 1.00 25.00 H new ATOM 0 HB2 LEU A 10 3.856 15.530 1.683 1.00 25.00 H new ATOM 0 HB3 LEU A 10 3.626 13.807 1.462 1.00 25.00 H new ATOM 0 HG LEU A 10 2.619 13.975 3.901 1.00 25.00 H new ATOM 0 HD11 LEU A 10 1.299 16.034 4.203 1.00 25.00 H new ATOM 0 HD12 LEU A 10 3.052 16.336 4.258 1.00 25.00 H new ATOM 0 HD13 LEU A 10 2.122 16.754 2.799 1.00 25.00 H new ATOM 0 HD21 LEU A 10 0.371 14.234 2.848 1.00 25.00 H new ATOM 0 HD22 LEU A 10 1.154 14.821 1.361 1.00 25.00 H new ATOM 0 HD23 LEU A 10 1.428 13.151 1.911 1.00 25.00 H new ATOM 176 N LYS A 11 4.590 13.566 5.180 1.00 25.00 N ATOM 177 CA LYS A 11 4.513 13.626 6.667 1.00 25.00 C ATOM 178 C LYS A 11 5.880 13.855 7.316 1.00 25.00 C ATOM 179 O LYS A 11 5.959 14.406 8.401 1.00 25.00 O ATOM 180 CB LYS A 11 3.899 12.306 7.161 1.00 25.00 C ATOM 181 CG LYS A 11 3.486 12.248 8.668 1.00 25.00 C ATOM 182 CD LYS A 11 2.334 13.215 8.953 1.00 25.00 C ATOM 183 CE LYS A 11 1.701 12.950 10.319 1.00 25.00 C ATOM 184 NZ LYS A 11 0.523 13.824 10.600 1.00 25.00 N ATOM 0 H LYS A 11 4.247 12.685 4.797 1.00 25.00 H new ATOM 0 HA LYS A 11 3.894 14.476 6.953 1.00 25.00 H new ATOM 0 HB2 LYS A 11 3.017 12.093 6.557 1.00 25.00 H new ATOM 0 HB3 LYS A 11 4.615 11.506 6.973 1.00 25.00 H new ATOM 0 HG2 LYS A 11 3.188 11.233 8.929 1.00 25.00 H new ATOM 0 HG3 LYS A 11 4.342 12.500 9.294 1.00 25.00 H new ATOM 0 HD2 LYS A 11 2.701 14.241 8.914 1.00 25.00 H new ATOM 0 HD3 LYS A 11 1.576 13.118 8.175 1.00 25.00 H new ATOM 0 HE2 LYS A 11 1.392 11.906 10.373 1.00 25.00 H new ATOM 0 HE3 LYS A 11 2.451 13.101 11.095 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 0.138 13.597 11.539 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 0.818 14.821 10.578 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 -0.208 13.663 9.878 1.00 25.00 H new ATOM 198 N LYS A 12 6.943 13.433 6.661 1.00 25.00 N ATOM 199 CA LYS A 12 8.300 13.674 7.182 1.00 25.00 C ATOM 200 C LYS A 12 8.649 15.183 7.290 1.00 25.00 C ATOM 201 O LYS A 12 9.251 15.607 8.267 1.00 25.00 O ATOM 202 CB LYS A 12 9.332 13.011 6.269 1.00 25.00 C ATOM 203 CG LYS A 12 10.817 13.227 6.642 1.00 25.00 C ATOM 204 CD LYS A 12 11.467 12.085 7.427 1.00 25.00 C ATOM 205 CE LYS A 12 11.037 12.035 8.869 1.00 25.00 C ATOM 206 NZ LYS A 12 11.921 11.093 9.735 1.00 25.00 N ATOM 0 H LYS A 12 6.909 12.926 5.776 1.00 25.00 H new ATOM 0 HA LYS A 12 8.324 13.247 8.185 1.00 25.00 H new ATOM 0 HB2 LYS A 12 9.136 11.939 6.253 1.00 25.00 H new ATOM 0 HB3 LYS A 12 9.177 13.378 5.255 1.00 25.00 H new ATOM 0 HG2 LYS A 12 11.385 13.386 5.726 1.00 25.00 H new ATOM 0 HG3 LYS A 12 10.898 14.142 7.229 1.00 25.00 H new ATOM 0 HD2 LYS A 12 11.220 11.137 6.948 1.00 25.00 H new ATOM 0 HD3 LYS A 12 12.551 12.192 7.381 1.00 25.00 H new ATOM 0 HE2 LYS A 12 11.070 13.041 9.287 1.00 25.00 H new ATOM 0 HE3 LYS A 12 10.001 11.702 8.922 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 11.577 11.100 10.717 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 11.871 10.125 9.357 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 12.907 11.423 9.711 1.00 25.00 H new ATOM 220 N ILE A 13 8.201 15.981 6.321 1.00 25.00 N ATOM 221 CA ILE A 13 8.513 17.425 6.286 1.00 25.00 C ATOM 222 C ILE A 13 7.764 18.148 7.399 1.00 25.00 C ATOM 223 O ILE A 13 8.258 19.080 7.992 1.00 25.00 O ATOM 224 CB ILE A 13 8.076 18.046 4.895 1.00 25.00 C ATOM 225 CG1 ILE A 13 8.869 17.311 3.744 1.00 25.00 C ATOM 226 CG2 ILE A 13 8.331 19.588 4.848 1.00 25.00 C ATOM 227 CD1 ILE A 13 8.271 17.550 2.340 1.00 25.00 C ATOM 0 H ILE A 13 7.620 15.660 5.546 1.00 25.00 H new ATOM 0 HA ILE A 13 9.588 17.547 6.422 1.00 25.00 H new ATOM 0 HB ILE A 13 7.004 17.899 4.760 1.00 25.00 H new ATOM 0 HG12 ILE A 13 9.905 17.650 3.752 1.00 25.00 H new ATOM 0 HG13 ILE A 13 8.882 16.240 3.948 1.00 25.00 H new ATOM 0 HG21 ILE A 13 8.019 19.979 3.879 1.00 25.00 H new ATOM 0 HG22 ILE A 13 7.759 20.076 5.637 1.00 25.00 H new ATOM 0 HG23 ILE A 13 9.393 19.786 4.995 1.00 25.00 H new ATOM 0 HD11 ILE A 13 8.864 17.017 1.597 1.00 25.00 H new ATOM 0 HD12 ILE A 13 7.244 17.185 2.315 1.00 25.00 H new ATOM 0 HD13 ILE A 13 8.283 18.617 2.116 1.00 25.00 H new ATOM 239 N ILE A 14 6.548 17.700 7.692 1.00 25.00 N ATOM 240 CA ILE A 14 5.691 18.287 8.735 1.00 25.00 C ATOM 241 C ILE A 14 6.299 18.057 10.138 1.00 25.00 C ATOM 242 O ILE A 14 6.062 18.843 11.073 1.00 25.00 O ATOM 243 CB ILE A 14 4.242 17.678 8.689 1.00 25.00 C ATOM 244 CG1 ILE A 14 3.644 17.825 7.263 1.00 25.00 C ATOM 245 CG2 ILE A 14 3.301 18.339 9.735 1.00 25.00 C ATOM 246 CD1 ILE A 14 3.265 19.270 6.828 1.00 25.00 C ATOM 0 H ILE A 14 6.118 16.910 7.211 1.00 25.00 H new ATOM 0 HA ILE A 14 5.629 19.358 8.541 1.00 25.00 H new ATOM 0 HB ILE A 14 4.322 16.621 8.941 1.00 25.00 H new ATOM 0 HG12 ILE A 14 4.363 17.428 6.546 1.00 25.00 H new ATOM 0 HG13 ILE A 14 2.752 17.202 7.199 1.00 25.00 H new ATOM 0 HG21 ILE A 14 2.310 17.889 9.669 1.00 25.00 H new ATOM 0 HG22 ILE A 14 3.704 18.184 10.736 1.00 25.00 H new ATOM 0 HG23 ILE A 14 3.228 19.408 9.534 1.00 25.00 H new ATOM 0 HD11 ILE A 14 2.858 19.251 5.817 1.00 25.00 H new ATOM 0 HD12 ILE A 14 2.518 19.672 7.512 1.00 25.00 H new ATOM 0 HD13 ILE A 14 4.153 19.901 6.850 1.00 25.00 H new ATOM 258 N ALA A 15 7.104 17.011 10.310 1.00 25.00 N ATOM 259 CA ALA A 15 7.686 16.685 11.587 1.00 25.00 C ATOM 260 C ALA A 15 9.028 17.444 11.768 1.00 25.00 C ATOM 261 O ALA A 15 10.088 16.788 11.758 1.00 25.00 O ATOM 262 CB ALA A 15 7.911 15.184 11.701 1.00 25.00 C ATOM 0 H ALA A 15 7.365 16.371 9.559 1.00 25.00 H new ATOM 0 HA ALA A 15 6.997 16.992 12.374 1.00 25.00 H new ATOM 0 HB1 ALA A 15 8.351 14.955 12.671 1.00 25.00 H new ATOM 0 HB2 ALA A 15 6.958 14.665 11.603 1.00 25.00 H new ATOM 0 HB3 ALA A 15 8.586 14.856 10.910 1.00 25.00 H new ATOM 268 N LYS A 16 8.887 18.741 12.011 1.00 25.00 N ATOM 269 CA LYS A 16 9.947 19.758 12.266 1.00 25.00 C ATOM 270 C LYS A 16 10.455 20.376 10.945 1.00 25.00 C ATOM 271 O LYS A 16 11.379 19.940 10.294 1.00 25.00 O ATOM 272 CB LYS A 16 11.128 19.355 13.233 1.00 25.00 C ATOM 273 CG LYS A 16 11.760 20.614 13.884 1.00 25.00 C ATOM 274 CD LYS A 16 13.022 20.248 14.738 1.00 25.00 C ATOM 275 CE LYS A 16 13.701 21.474 15.375 1.00 25.00 C ATOM 276 NZ LYS A 16 14.323 22.321 14.278 1.00 25.00 N ATOM 0 H LYS A 16 7.959 19.162 12.041 1.00 25.00 H new ATOM 0 HA LYS A 16 9.429 20.518 12.851 1.00 25.00 H new ATOM 0 HB2 LYS A 16 10.756 18.686 14.009 1.00 25.00 H new ATOM 0 HB3 LYS A 16 11.889 18.807 12.677 1.00 25.00 H new ATOM 0 HG2 LYS A 16 12.039 21.325 13.107 1.00 25.00 H new ATOM 0 HG3 LYS A 16 11.022 21.107 14.517 1.00 25.00 H new ATOM 0 HD2 LYS A 16 12.731 19.553 15.525 1.00 25.00 H new ATOM 0 HD3 LYS A 16 13.743 19.730 14.105 1.00 25.00 H new ATOM 0 HE2 LYS A 16 12.972 22.060 15.935 1.00 25.00 H new ATOM 0 HE3 LYS A 16 14.465 21.155 16.084 1.00 25.00 H new ATOM 0 HZ1 LYS A 16 14.897 23.075 14.705 1.00 25.00 H new ATOM 0 HZ2 LYS A 16 14.927 21.723 13.678 1.00 25.00 H new ATOM 0 HZ3 LYS A 16 13.571 22.745 13.698 1.00 25.00 H new TER 290 LYS A 16 HETATM 291 N NH2 A 101 9.769 21.514 10.544 1.00 25.00 N