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+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0.00551 USER MOD Single : A 5 SER OG : rot 71:sc= 0.345 USER MOD Single : A 8 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.104) 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+ -171:sc=-0.000949 (180deg=-0.107) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.083 0.426 0.294 1.00 25.00 N ATOM 2 CA GLY A 1 1.725 0.524 -1.093 1.00 25.00 C ATOM 3 C GLY A 1 2.519 1.782 -1.386 1.00 25.00 C ATOM 4 O GLY A 1 2.916 2.550 -0.494 1.00 25.00 O ATOM 0 H1 GLY A 1 0.569 -0.474 0.376 1.00 25.00 H new ATOM 0 H2 GLY A 1 1.823 0.470 1.023 1.00 25.00 H new ATOM 0 H3 GLY A 1 0.420 1.216 0.426 1.00 25.00 H new ATOM 0 HA2 GLY A 1 2.385 -0.334 -1.224 1.00 25.00 H new ATOM 0 HA3 GLY A 1 0.936 0.437 -1.840 1.00 25.00 H new ATOM 10 N ILE A 2 2.732 2.004 -2.682 1.00 25.00 N ATOM 11 CA ILE A 2 3.475 3.211 -3.120 1.00 25.00 C ATOM 12 C ILE A 2 2.738 4.488 -2.694 1.00 25.00 C ATOM 13 O ILE A 2 3.372 5.528 -2.476 1.00 25.00 O ATOM 14 CB ILE A 2 3.717 3.201 -4.661 1.00 25.00 C ATOM 15 CG1 ILE A 2 2.415 3.398 -5.477 1.00 25.00 C ATOM 16 CG2 ILE A 2 4.456 1.879 -5.140 1.00 25.00 C ATOM 17 CD1 ILE A 2 2.240 4.829 -6.035 1.00 25.00 C ATOM 0 H ILE A 2 2.417 1.393 -3.435 1.00 25.00 H new ATOM 0 HA ILE A 2 4.449 3.197 -2.631 1.00 25.00 H new ATOM 0 HB ILE A 2 4.365 4.055 -4.856 1.00 25.00 H new ATOM 0 HG12 ILE A 2 2.406 2.691 -6.306 1.00 25.00 H new ATOM 0 HG13 ILE A 2 1.561 3.158 -4.844 1.00 25.00 H new ATOM 0 HG21 ILE A 2 4.604 1.915 -6.219 1.00 25.00 H new ATOM 0 HG22 ILE A 2 5.424 1.803 -4.644 1.00 25.00 H new ATOM 0 HG23 ILE A 2 3.849 1.010 -4.886 1.00 25.00 H new ATOM 0 HD11 ILE A 2 1.306 4.890 -6.594 1.00 25.00 H new ATOM 0 HD12 ILE A 2 2.216 5.541 -5.210 1.00 25.00 H new ATOM 0 HD13 ILE A 2 3.074 5.067 -6.695 1.00 25.00 H new ATOM 29 N LEU A 3 1.402 4.417 -2.565 1.00 25.00 N ATOM 30 CA LEU A 3 0.648 5.621 -2.305 1.00 25.00 C ATOM 31 C LEU A 3 0.965 5.937 -0.836 1.00 25.00 C ATOM 32 O LEU A 3 1.207 7.092 -0.511 1.00 25.00 O ATOM 33 CB LEU A 3 -0.850 5.392 -2.547 1.00 25.00 C ATOM 34 CG LEU A 3 -1.775 6.615 -2.775 1.00 25.00 C ATOM 35 CD1 LEU A 3 -3.185 6.094 -3.179 1.00 25.00 C ATOM 36 CD2 LEU A 3 -1.929 7.541 -1.545 1.00 25.00 C ATOM 0 H LEU A 3 0.851 3.562 -2.636 1.00 25.00 H new ATOM 0 HA LEU A 3 0.912 6.448 -2.964 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -0.946 4.741 -3.416 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -1.240 4.841 -1.691 1.00 25.00 H new ATOM 0 HG LEU A 3 -1.308 7.216 -3.555 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -3.852 6.940 -3.344 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -3.108 5.508 -4.095 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -3.584 5.468 -2.381 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -2.592 8.369 -1.794 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -2.351 6.975 -0.714 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -0.952 7.932 -1.259 1.00 25.00 H new ATOM 48 N SER A 4 1.009 4.930 0.041 1.00 25.00 N ATOM 49 CA SER A 4 1.291 5.151 1.446 1.00 25.00 C ATOM 50 C SER A 4 2.735 5.580 1.688 1.00 25.00 C ATOM 51 O SER A 4 3.025 6.350 2.603 1.00 25.00 O ATOM 52 CB SER A 4 1.013 3.882 2.202 1.00 25.00 C ATOM 53 OG SER A 4 -0.240 3.337 1.724 1.00 25.00 O ATOM 0 H SER A 4 0.851 3.953 -0.207 1.00 25.00 H new ATOM 0 HA SER A 4 0.649 5.961 1.794 1.00 25.00 H new ATOM 0 HB2 SER A 4 1.821 3.166 2.053 1.00 25.00 H new ATOM 0 HB3 SER A 4 0.957 4.081 3.272 1.00 25.00 H new ATOM 0 HG SER A 4 -0.440 2.506 2.204 1.00 25.00 H new ATOM 59 N SER A 5 3.620 5.136 0.805 1.00 25.00 N ATOM 60 CA SER A 5 5.029 5.504 0.867 1.00 25.00 C ATOM 61 C SER A 5 5.130 6.997 0.604 1.00 25.00 C ATOM 62 O SER A 5 5.819 7.727 1.292 1.00 25.00 O ATOM 63 CB SER A 5 5.829 4.714 -0.157 1.00 25.00 C ATOM 64 OG SER A 5 5.794 3.333 0.151 1.00 25.00 O ATOM 0 H SER A 5 3.384 4.515 0.031 1.00 25.00 H new ATOM 0 HA SER A 5 5.442 5.271 1.849 1.00 25.00 H new ATOM 0 HB2 SER A 5 5.422 4.881 -1.154 1.00 25.00 H new ATOM 0 HB3 SER A 5 6.861 5.064 -0.171 1.00 25.00 H new ATOM 0 HG SER A 5 4.896 2.982 -0.024 1.00 25.00 H new ATOM 70 N LEU A 6 4.409 7.465 -0.404 1.00 25.00 N ATOM 71 CA LEU A 6 4.446 8.881 -0.775 1.00 25.00 C ATOM 72 C LEU A 6 3.836 9.734 0.320 1.00 25.00 C ATOM 73 O LEU A 6 4.337 10.781 0.707 1.00 25.00 O ATOM 74 CB LEU A 6 3.705 9.089 -2.092 1.00 25.00 C ATOM 75 CG LEU A 6 4.119 10.241 -2.994 1.00 25.00 C ATOM 76 CD1 LEU A 6 3.661 9.962 -4.416 1.00 25.00 C ATOM 77 CD2 LEU A 6 3.575 11.574 -2.527 1.00 25.00 C ATOM 0 H LEU A 6 3.792 6.892 -0.980 1.00 25.00 H new ATOM 0 HA LEU A 6 5.485 9.186 -0.903 1.00 25.00 H new ATOM 0 HB2 LEU A 6 3.795 8.169 -2.670 1.00 25.00 H new ATOM 0 HB3 LEU A 6 2.648 9.216 -1.859 1.00 25.00 H new ATOM 0 HG LEU A 6 5.206 10.311 -2.954 1.00 25.00 H new ATOM 0 HD11 LEU A 6 3.958 10.788 -5.062 1.00 25.00 H new ATOM 0 HD12 LEU A 6 4.120 9.040 -4.772 1.00 25.00 H new ATOM 0 HD13 LEU A 6 2.576 9.858 -4.435 1.00 25.00 H new ATOM 0 HD21 LEU A 6 3.902 12.359 -3.208 1.00 25.00 H new ATOM 0 HD22 LEU A 6 2.486 11.537 -2.512 1.00 25.00 H new ATOM 0 HD23 LEU A 6 3.945 11.787 -1.524 1.00 25.00 H new ATOM 89 N TRP A 7 2.761 9.192 0.859 1.00 25.00 N ATOM 90 CA TRP A 7 2.050 9.855 1.916 1.00 25.00 C ATOM 91 C TRP A 7 2.962 10.126 3.138 1.00 25.00 C ATOM 92 O TRP A 7 2.953 11.216 3.713 1.00 25.00 O ATOM 93 CB TRP A 7 0.827 9.026 2.304 1.00 25.00 C ATOM 94 CG TRP A 7 -0.123 9.672 3.220 1.00 25.00 C ATOM 95 CD1 TRP A 7 -1.333 10.170 2.896 1.00 25.00 C ATOM 96 CD2 TRP A 7 0.016 9.804 4.630 1.00 25.00 C ATOM 97 NE1 TRP A 7 -1.965 10.684 3.998 1.00 25.00 N ATOM 98 CE2 TRP A 7 -1.176 10.454 5.101 1.00 25.00 C ATOM 99 CE3 TRP A 7 1.012 9.451 5.554 1.00 25.00 C ATOM 100 CZ2 TRP A 7 -1.392 10.743 6.472 1.00 25.00 C ATOM 101 CZ3 TRP A 7 0.804 9.779 6.951 1.00 25.00 C ATOM 102 CH2 TRP A 7 -0.418 10.434 7.365 1.00 25.00 C ATOM 0 H TRP A 7 2.367 8.294 0.577 1.00 25.00 H new ATOM 0 HA TRP A 7 1.717 10.828 1.556 1.00 25.00 H new ATOM 0 HB2 TRP A 7 0.294 8.752 1.393 1.00 25.00 H new ATOM 0 HB3 TRP A 7 1.171 8.099 2.763 1.00 25.00 H new ATOM 0 HD1 TRP A 7 -1.749 10.165 1.900 1.00 25.00 H new ATOM 0 HE1 TRP A 7 -2.868 11.157 4.000 1.00 25.00 H new ATOM 0 HE3 TRP A 7 1.911 8.947 5.232 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 -2.314 11.200 6.799 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 1.561 9.535 7.682 1.00 25.00 H new ATOM 0 HH2 TRP A 7 -0.558 10.682 8.407 1.00 25.00 H new ATOM 113 N LYS A 8 3.790 9.140 3.496 1.00 25.00 N ATOM 114 CA LYS A 8 4.718 9.326 4.607 1.00 25.00 C ATOM 115 C LYS A 8 5.871 10.268 4.292 1.00 25.00 C ATOM 116 O LYS A 8 6.428 10.909 5.189 1.00 25.00 O ATOM 117 CB LYS A 8 5.242 8.028 5.155 1.00 25.00 C ATOM 118 CG LYS A 8 4.289 7.356 6.201 1.00 25.00 C ATOM 119 CD LYS A 8 4.944 6.200 6.901 1.00 25.00 C ATOM 120 CE LYS A 8 4.009 5.585 8.014 1.00 25.00 C ATOM 121 NZ LYS A 8 2.827 4.942 7.351 1.00 25.00 N ATOM 0 H LYS A 8 3.835 8.227 3.043 1.00 25.00 H new ATOM 0 HA LYS A 8 4.115 9.802 5.380 1.00 25.00 H new ATOM 0 HB2 LYS A 8 5.407 7.336 4.330 1.00 25.00 H new ATOM 0 HB3 LYS A 8 6.211 8.205 5.621 1.00 25.00 H new ATOM 0 HG2 LYS A 8 3.980 8.097 6.938 1.00 25.00 H new ATOM 0 HG3 LYS A 8 3.386 7.010 5.698 1.00 25.00 H new ATOM 0 HD2 LYS A 8 5.197 5.430 6.172 1.00 25.00 H new ATOM 0 HD3 LYS A 8 5.879 6.531 7.353 1.00 25.00 H new ATOM 0 HE2 LYS A 8 4.557 4.850 8.604 1.00 25.00 H new ATOM 0 HE3 LYS A 8 3.679 6.363 8.702 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 2.284 4.403 8.056 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 2.220 5.677 6.934 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 3.156 4.299 6.603 1.00 25.00 H new ATOM 135 N LYS A 9 6.268 10.362 3.036 1.00 25.00 N ATOM 136 CA LYS A 9 7.249 11.382 2.635 1.00 25.00 C ATOM 137 C LYS A 9 6.642 12.785 2.849 1.00 25.00 C ATOM 138 O LYS A 9 7.328 13.687 3.332 1.00 25.00 O ATOM 139 CB LYS A 9 7.685 11.228 1.147 1.00 25.00 C ATOM 140 CG LYS A 9 8.351 9.929 0.821 1.00 25.00 C ATOM 141 CD LYS A 9 8.790 9.905 -0.669 1.00 25.00 C ATOM 142 CE LYS A 9 9.490 8.574 -1.035 1.00 25.00 C ATOM 143 NZ LYS A 9 9.778 8.543 -2.473 1.00 25.00 N ATOM 0 H LYS A 9 5.940 9.761 2.280 1.00 25.00 H new ATOM 0 HA LYS A 9 8.137 11.249 3.253 1.00 25.00 H new ATOM 0 HB2 LYS A 9 6.806 11.339 0.512 1.00 25.00 H new ATOM 0 HB3 LYS A 9 8.365 12.042 0.896 1.00 25.00 H new ATOM 0 HG2 LYS A 9 9.219 9.786 1.465 1.00 25.00 H new ATOM 0 HG3 LYS A 9 7.668 9.103 1.019 1.00 25.00 H new ATOM 0 HD2 LYS A 9 7.918 10.046 -1.308 1.00 25.00 H new ATOM 0 HD3 LYS A 9 9.466 10.738 -0.863 1.00 25.00 H new ATOM 0 HE2 LYS A 9 10.415 8.471 -0.467 1.00 25.00 H new ATOM 0 HE3 LYS A 9 8.854 7.731 -0.764 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 10.248 7.647 -2.714 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 8.889 8.622 -3.007 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 10.401 9.338 -2.719 1.00 25.00 H new ATOM 157 N LEU A 10 5.334 12.981 2.625 1.00 25.00 N ATOM 158 CA LEU A 10 4.745 14.326 2.835 1.00 25.00 C ATOM 159 C LEU A 10 4.751 14.628 4.328 1.00 25.00 C ATOM 160 O LEU A 10 4.980 15.785 4.725 1.00 25.00 O ATOM 161 CB LEU A 10 3.331 14.349 2.218 1.00 25.00 C ATOM 162 CG LEU A 10 2.089 14.399 3.118 1.00 25.00 C ATOM 163 CD1 LEU A 10 1.781 15.847 3.647 1.00 25.00 C ATOM 164 CD2 LEU A 10 0.882 13.929 2.367 1.00 25.00 C ATOM 0 H LEU A 10 4.681 12.263 2.311 1.00 25.00 H new ATOM 0 HA LEU A 10 5.325 15.106 2.342 1.00 25.00 H new ATOM 0 HB2 LEU A 10 3.283 15.213 1.555 1.00 25.00 H new ATOM 0 HB3 LEU A 10 3.239 13.462 1.592 1.00 25.00 H new ATOM 0 HG LEU A 10 2.307 13.750 3.966 1.00 25.00 H new ATOM 0 HD11 LEU A 10 0.893 15.823 4.278 1.00 25.00 H new ATOM 0 HD12 LEU A 10 2.629 16.210 4.228 1.00 25.00 H new ATOM 0 HD13 LEU A 10 1.608 16.514 2.802 1.00 25.00 H new ATOM 0 HD21 LEU A 10 0.009 13.970 3.019 1.00 25.00 H new ATOM 0 HD22 LEU A 10 0.719 14.571 1.501 1.00 25.00 H new ATOM 0 HD23 LEU A 10 1.038 12.903 2.034 1.00 25.00 H new ATOM 176 N LYS A 11 4.570 13.608 5.129 1.00 25.00 N ATOM 177 CA LYS A 11 4.604 13.779 6.587 1.00 25.00 C ATOM 178 C LYS A 11 5.967 14.288 7.128 1.00 25.00 C ATOM 179 O LYS A 11 5.984 14.970 8.142 1.00 25.00 O ATOM 180 CB LYS A 11 4.224 12.482 7.256 1.00 25.00 C ATOM 181 CG LYS A 11 3.815 12.623 8.689 1.00 25.00 C ATOM 182 CD LYS A 11 3.789 11.280 9.398 1.00 25.00 C ATOM 183 CE LYS A 11 3.110 11.386 10.806 1.00 25.00 C ATOM 184 NZ LYS A 11 3.086 10.037 11.535 1.00 25.00 N ATOM 0 H LYS A 11 4.398 12.653 4.815 1.00 25.00 H new ATOM 0 HA LYS A 11 3.880 14.558 6.828 1.00 25.00 H new ATOM 0 HB2 LYS A 11 3.405 12.027 6.700 1.00 25.00 H new ATOM 0 HB3 LYS A 11 5.069 11.796 7.198 1.00 25.00 H new ATOM 0 HG2 LYS A 11 4.507 13.292 9.201 1.00 25.00 H new ATOM 0 HG3 LYS A 11 2.828 13.083 8.743 1.00 25.00 H new ATOM 0 HD2 LYS A 11 3.251 10.555 8.787 1.00 25.00 H new ATOM 0 HD3 LYS A 11 4.807 10.908 9.511 1.00 25.00 H new ATOM 0 HE2 LYS A 11 3.645 12.116 11.413 1.00 25.00 H new ATOM 0 HE3 LYS A 11 2.090 11.754 10.690 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 2.629 10.151 12.462 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 2.553 9.346 10.969 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 4.060 9.697 11.669 1.00 25.00 H new ATOM 198 N LYS A 12 7.049 13.989 6.446 1.00 25.00 N ATOM 199 CA LYS A 12 8.349 14.495 6.824 1.00 25.00 C ATOM 200 C LYS A 12 8.259 16.018 6.908 1.00 25.00 C ATOM 201 O LYS A 12 8.882 16.617 7.757 1.00 25.00 O ATOM 202 CB LYS A 12 9.441 14.132 5.774 1.00 25.00 C ATOM 203 CG LYS A 12 10.838 14.632 6.127 1.00 25.00 C ATOM 204 CD LYS A 12 11.894 14.235 5.100 1.00 25.00 C ATOM 205 CE LYS A 12 13.316 14.683 5.546 1.00 25.00 C ATOM 206 NZ LYS A 12 13.394 16.198 5.686 1.00 25.00 N ATOM 0 H LYS A 12 7.054 13.392 5.619 1.00 25.00 H new ATOM 0 HA LYS A 12 8.628 14.047 7.778 1.00 25.00 H new ATOM 0 HB2 LYS A 12 9.473 13.049 5.660 1.00 25.00 H new ATOM 0 HB3 LYS A 12 9.152 14.546 4.808 1.00 25.00 H new ATOM 0 HG2 LYS A 12 10.817 15.718 6.216 1.00 25.00 H new ATOM 0 HG3 LYS A 12 11.123 14.238 7.103 1.00 25.00 H new ATOM 0 HD2 LYS A 12 11.879 13.154 4.959 1.00 25.00 H new ATOM 0 HD3 LYS A 12 11.654 14.685 4.137 1.00 25.00 H new ATOM 0 HE2 LYS A 12 13.567 14.213 6.497 1.00 25.00 H new ATOM 0 HE3 LYS A 12 14.053 14.343 4.818 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 14.383 16.482 5.834 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 13.031 16.646 4.820 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 12.821 16.501 6.499 1.00 25.00 H new ATOM 220 N ILE A 13 7.555 16.614 5.959 1.00 25.00 N ATOM 221 CA ILE A 13 7.508 18.091 5.813 1.00 25.00 C ATOM 222 C ILE A 13 6.706 18.680 6.976 1.00 25.00 C ATOM 223 O ILE A 13 7.003 19.723 7.501 1.00 25.00 O ATOM 224 CB ILE A 13 6.902 18.495 4.431 1.00 25.00 C ATOM 225 CG1 ILE A 13 7.589 17.715 3.283 1.00 25.00 C ATOM 226 CG2 ILE A 13 7.088 20.034 4.192 1.00 25.00 C ATOM 227 CD1 ILE A 13 6.876 17.771 1.922 1.00 25.00 C ATOM 0 H ILE A 13 7.000 16.110 5.267 1.00 25.00 H new ATOM 0 HA ILE A 13 8.520 18.495 5.843 1.00 25.00 H new ATOM 0 HB ILE A 13 5.840 18.250 4.441 1.00 25.00 H new ATOM 0 HG12 ILE A 13 8.600 18.102 3.159 1.00 25.00 H new ATOM 0 HG13 ILE A 13 7.682 16.671 3.582 1.00 25.00 H new ATOM 0 HG21 ILE A 13 6.662 20.306 3.226 1.00 25.00 H new ATOM 0 HG22 ILE A 13 6.581 20.589 4.981 1.00 25.00 H new ATOM 0 HG23 ILE A 13 8.150 20.278 4.202 1.00 25.00 H new ATOM 0 HD11 ILE A 13 7.441 17.192 1.191 1.00 25.00 H new ATOM 0 HD12 ILE A 13 5.874 17.354 2.019 1.00 25.00 H new ATOM 0 HD13 ILE A 13 6.807 18.807 1.590 1.00 25.00 H new ATOM 239 N ILE A 14 5.684 17.952 7.391 1.00 25.00 N ATOM 240 CA ILE A 14 4.771 18.333 8.520 1.00 25.00 C ATOM 241 C ILE A 14 5.312 17.956 9.897 1.00 25.00 C ATOM 242 O ILE A 14 4.721 18.264 10.908 1.00 25.00 O ATOM 243 CB ILE A 14 3.345 17.614 8.304 1.00 25.00 C ATOM 244 CG1 ILE A 14 2.829 17.828 6.869 1.00 25.00 C ATOM 245 CG2 ILE A 14 2.239 18.154 9.263 1.00 25.00 C ATOM 246 CD1 ILE A 14 2.533 19.288 6.538 1.00 25.00 C ATOM 0 H ILE A 14 5.438 17.059 6.963 1.00 25.00 H new ATOM 0 HA ILE A 14 4.682 19.419 8.502 1.00 25.00 H new ATOM 0 HB ILE A 14 3.525 16.559 8.512 1.00 25.00 H new ATOM 0 HG12 ILE A 14 3.569 17.447 6.165 1.00 25.00 H new ATOM 0 HG13 ILE A 14 1.922 17.241 6.727 1.00 25.00 H new ATOM 0 HG21 ILE A 14 1.302 17.631 9.069 1.00 25.00 H new ATOM 0 HG22 ILE A 14 2.541 17.987 10.297 1.00 25.00 H new ATOM 0 HG23 ILE A 14 2.100 19.222 9.094 1.00 25.00 H new ATOM 0 HD11 ILE A 14 2.174 19.363 5.512 1.00 25.00 H new ATOM 0 HD12 ILE A 14 1.770 19.668 7.218 1.00 25.00 H new ATOM 0 HD13 ILE A 14 3.443 19.878 6.648 1.00 25.00 H new ATOM 258 N ALA A 15 6.473 17.332 9.956 1.00 25.00 N ATOM 259 CA ALA A 15 7.104 17.037 11.238 1.00 25.00 C ATOM 260 C ALA A 15 8.598 17.451 11.202 1.00 25.00 C ATOM 261 O ALA A 15 9.499 16.624 11.458 1.00 25.00 O ATOM 262 CB ALA A 15 6.910 15.544 11.643 1.00 25.00 C ATOM 0 H ALA A 15 6.999 17.019 9.140 1.00 25.00 H new ATOM 0 HA ALA A 15 6.614 17.626 12.013 1.00 25.00 H new ATOM 0 HB1 ALA A 15 7.393 15.362 12.603 1.00 25.00 H new ATOM 0 HB2 ALA A 15 5.845 15.325 11.725 1.00 25.00 H new ATOM 0 HB3 ALA A 15 7.355 14.900 10.884 1.00 25.00 H new ATOM 268 N LYS A 16 8.754 18.773 10.978 1.00 25.00 N ATOM 269 CA LYS A 16 10.091 19.510 10.934 1.00 25.00 C ATOM 270 C LYS A 16 10.915 19.144 9.684 1.00 25.00 C ATOM 271 O LYS A 16 11.875 18.386 9.674 1.00 25.00 O ATOM 272 CB LYS A 16 10.946 19.516 12.254 1.00 25.00 C ATOM 273 CG LYS A 16 10.253 20.244 13.430 1.00 25.00 C ATOM 274 CD LYS A 16 10.990 19.950 14.786 1.00 25.00 C ATOM 275 CE LYS A 16 10.654 20.918 15.963 1.00 25.00 C ATOM 276 NZ LYS A 16 9.230 20.632 16.489 1.00 25.00 N ATOM 0 H LYS A 16 7.959 19.392 10.817 1.00 25.00 H new ATOM 0 HA LYS A 16 9.795 20.556 10.851 1.00 25.00 H new ATOM 0 HB2 LYS A 16 11.157 18.487 12.546 1.00 25.00 H new ATOM 0 HB3 LYS A 16 11.905 19.994 12.055 1.00 25.00 H new ATOM 0 HG2 LYS A 16 10.243 21.318 13.243 1.00 25.00 H new ATOM 0 HG3 LYS A 16 9.214 19.923 13.500 1.00 25.00 H new ATOM 0 HD2 LYS A 16 10.749 18.933 15.096 1.00 25.00 H new ATOM 0 HD3 LYS A 16 12.065 19.983 14.609 1.00 25.00 H new ATOM 0 HE2 LYS A 16 11.380 20.793 16.767 1.00 25.00 H new ATOM 0 HE3 LYS A 16 10.726 21.952 15.627 1.00 25.00 H new ATOM 0 HZ1 LYS A 16 9.013 21.280 17.273 1.00 25.00 H new ATOM 0 HZ2 LYS A 16 8.542 20.773 15.722 1.00 25.00 H new ATOM 0 HZ3 LYS A 16 9.175 19.650 16.827 1.00 25.00 H new TER 290 LYS A 16 HETATM 291 N NH2 A 101 10.579 19.935 8.525 1.00 25.00 N