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+ -173:sc= 0 (180deg=-0.0709) 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+ -173:sc=-0.00169 (180deg=-0.075) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0181) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.348 0.102 -0.190 1.00 25.00 N ATOM 2 CA GLY A 1 3.483 -0.682 -0.767 1.00 25.00 C ATOM 3 C GLY A 1 4.838 -0.097 -0.458 1.00 25.00 C ATOM 4 O GLY A 1 5.781 -0.734 -0.047 1.00 25.00 O ATOM 0 H1 GLY A 1 1.458 -0.416 -0.337 1.00 25.00 H new ATOM 0 H2 GLY A 1 2.504 0.240 0.829 1.00 25.00 H new ATOM 0 H3 GLY A 1 2.292 1.028 -0.660 1.00 25.00 H new ATOM 0 HA2 GLY A 1 3.441 -1.702 -0.385 1.00 25.00 H new ATOM 0 HA3 GLY A 1 3.360 -0.742 -1.848 1.00 25.00 H new ATOM 10 N ILE A 2 4.886 1.228 -0.586 1.00 25.00 N ATOM 11 CA ILE A 2 6.085 2.004 -0.284 1.00 25.00 C ATOM 12 C ILE A 2 6.409 1.914 1.207 1.00 25.00 C ATOM 13 O ILE A 2 7.568 1.970 1.612 1.00 25.00 O ATOM 14 CB ILE A 2 5.918 3.495 -0.725 1.00 25.00 C ATOM 15 CG1 ILE A 2 4.740 4.197 -0.008 1.00 25.00 C ATOM 16 CG2 ILE A 2 5.700 3.575 -2.255 1.00 25.00 C ATOM 17 CD1 ILE A 2 5.172 5.134 1.132 1.00 25.00 C ATOM 0 H ILE A 2 4.096 1.792 -0.901 1.00 25.00 H new ATOM 0 HA ILE A 2 6.916 1.583 -0.849 1.00 25.00 H new ATOM 0 HB ILE A 2 6.836 4.012 -0.444 1.00 25.00 H new ATOM 0 HG12 ILE A 2 4.172 4.770 -0.740 1.00 25.00 H new ATOM 0 HG13 ILE A 2 4.068 3.438 0.394 1.00 25.00 H new ATOM 0 HG21 ILE A 2 5.585 4.617 -2.552 1.00 25.00 H new ATOM 0 HG22 ILE A 2 6.560 3.144 -2.768 1.00 25.00 H new ATOM 0 HG23 ILE A 2 4.802 3.020 -2.524 1.00 25.00 H new ATOM 0 HD11 ILE A 2 4.290 5.588 1.584 1.00 25.00 H new ATOM 0 HD12 ILE A 2 5.714 4.563 1.886 1.00 25.00 H new ATOM 0 HD13 ILE A 2 5.819 5.916 0.735 1.00 25.00 H new ATOM 29 N LEU A 3 5.375 1.725 2.015 1.00 25.00 N ATOM 30 CA LEU A 3 5.548 1.586 3.453 1.00 25.00 C ATOM 31 C LEU A 3 6.235 0.271 3.776 1.00 25.00 C ATOM 32 O LEU A 3 7.086 0.231 4.641 1.00 25.00 O ATOM 33 CB LEU A 3 4.190 1.648 4.165 1.00 25.00 C ATOM 34 CG LEU A 3 4.225 1.547 5.706 1.00 25.00 C ATOM 35 CD1 LEU A 3 5.057 2.670 6.342 1.00 25.00 C ATOM 36 CD2 LEU A 3 2.799 1.598 6.247 1.00 25.00 C ATOM 0 H LEU A 3 4.407 1.664 1.698 1.00 25.00 H new ATOM 0 HA LEU A 3 6.170 2.409 3.804 1.00 25.00 H new ATOM 0 HB2 LEU A 3 3.703 2.585 3.894 1.00 25.00 H new ATOM 0 HB3 LEU A 3 3.565 0.841 3.782 1.00 25.00 H new ATOM 0 HG LEU A 3 4.698 0.601 5.967 1.00 25.00 H new ATOM 0 HD11 LEU A 3 5.052 2.557 7.426 1.00 25.00 H new ATOM 0 HD12 LEU A 3 6.082 2.615 5.976 1.00 25.00 H new ATOM 0 HD13 LEU A 3 4.628 3.636 6.076 1.00 25.00 H new ATOM 0 HD21 LEU A 3 2.820 1.527 7.334 1.00 25.00 H new ATOM 0 HD22 LEU A 3 2.332 2.538 5.954 1.00 25.00 H new ATOM 0 HD23 LEU A 3 2.225 0.765 5.840 1.00 25.00 H new ATOM 48 N SER A 4 5.871 -0.794 3.072 1.00 25.00 N ATOM 49 CA SER A 4 6.401 -2.137 3.345 1.00 25.00 C ATOM 50 C SER A 4 7.923 -2.194 3.240 1.00 25.00 C ATOM 51 O SER A 4 8.589 -2.842 4.046 1.00 25.00 O ATOM 52 CB SER A 4 5.794 -3.144 2.362 1.00 25.00 C ATOM 53 OG SER A 4 6.408 -4.413 2.470 1.00 25.00 O ATOM 0 H SER A 4 5.205 -0.759 2.300 1.00 25.00 H new ATOM 0 HA SER A 4 6.126 -2.388 4.370 1.00 25.00 H new ATOM 0 HB2 SER A 4 4.725 -3.239 2.552 1.00 25.00 H new ATOM 0 HB3 SER A 4 5.905 -2.771 1.344 1.00 25.00 H new ATOM 0 HG SER A 4 5.996 -5.031 1.831 1.00 25.00 H new ATOM 59 N SER A 5 8.493 -1.470 2.286 1.00 25.00 N ATOM 60 CA SER A 5 9.947 -1.447 2.124 1.00 25.00 C ATOM 61 C SER A 5 10.642 -0.970 3.402 1.00 25.00 C ATOM 62 O SER A 5 11.650 -1.537 3.832 1.00 25.00 O ATOM 63 CB SER A 5 10.314 -0.531 0.959 1.00 25.00 C ATOM 64 OG SER A 5 9.608 -0.920 -0.207 1.00 25.00 O ATOM 0 H SER A 5 7.980 -0.895 1.617 1.00 25.00 H new ATOM 0 HA SER A 5 10.286 -2.462 1.917 1.00 25.00 H new ATOM 0 HB2 SER A 5 10.076 0.503 1.210 1.00 25.00 H new ATOM 0 HB3 SER A 5 11.388 -0.575 0.775 1.00 25.00 H new ATOM 0 HG SER A 5 9.848 -0.326 -0.948 1.00 25.00 H new ATOM 70 N LEU A 6 10.088 0.060 4.025 1.00 25.00 N ATOM 71 CA LEU A 6 10.601 0.557 5.295 1.00 25.00 C ATOM 72 C LEU A 6 10.176 -0.365 6.440 1.00 25.00 C ATOM 73 O LEU A 6 10.949 -0.642 7.354 1.00 25.00 O ATOM 74 CB LEU A 6 10.067 1.974 5.537 1.00 25.00 C ATOM 75 CG LEU A 6 10.520 2.645 6.841 1.00 25.00 C ATOM 76 CD1 LEU A 6 12.045 2.818 6.903 1.00 25.00 C ATOM 77 CD2 LEU A 6 9.839 4.001 6.977 1.00 25.00 C ATOM 0 H LEU A 6 9.279 0.570 3.670 1.00 25.00 H new ATOM 0 HA LEU A 6 11.690 0.579 5.257 1.00 25.00 H new ATOM 0 HB2 LEU A 6 10.371 2.604 4.701 1.00 25.00 H new ATOM 0 HB3 LEU A 6 8.978 1.938 5.529 1.00 25.00 H new ATOM 0 HG LEU A 6 10.232 1.996 7.668 1.00 25.00 H new ATOM 0 HD11 LEU A 6 12.319 3.297 7.843 1.00 25.00 H new ATOM 0 HD12 LEU A 6 12.525 1.841 6.840 1.00 25.00 H new ATOM 0 HD13 LEU A 6 12.375 3.439 6.070 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.160 4.478 7.903 1.00 25.00 H new ATOM 0 HD22 LEU A 6 10.111 4.631 6.130 1.00 25.00 H new ATOM 0 HD23 LEU A 6 8.758 3.865 6.995 1.00 25.00 H new ATOM 89 N TRP A 7 8.935 -0.822 6.382 1.00 25.00 N ATOM 90 CA TRP A 7 8.329 -1.628 7.435 1.00 25.00 C ATOM 91 C TRP A 7 9.092 -2.919 7.682 1.00 25.00 C ATOM 92 O TRP A 7 9.394 -3.267 8.812 1.00 25.00 O ATOM 93 CB TRP A 7 6.885 -1.959 7.063 1.00 25.00 C ATOM 94 CG TRP A 7 6.105 -2.484 8.201 1.00 25.00 C ATOM 95 CD1 TRP A 7 5.275 -1.792 8.996 1.00 25.00 C ATOM 96 CD2 TRP A 7 6.066 -3.837 8.681 1.00 25.00 C ATOM 97 NE1 TRP A 7 4.722 -2.583 9.963 1.00 25.00 N ATOM 98 CE2 TRP A 7 5.193 -3.859 9.804 1.00 25.00 C ATOM 99 CE3 TRP A 7 6.677 -5.037 8.276 1.00 25.00 C ATOM 100 CZ2 TRP A 7 4.933 -5.039 10.531 1.00 25.00 C ATOM 101 CZ3 TRP A 7 6.412 -6.219 8.989 1.00 25.00 C ATOM 102 CH2 TRP A 7 5.549 -6.209 10.113 1.00 25.00 C ATOM 0 H TRP A 7 8.312 -0.643 5.595 1.00 25.00 H new ATOM 0 HA TRP A 7 8.361 -1.041 8.353 1.00 25.00 H new ATOM 0 HB2 TRP A 7 6.399 -1.062 6.679 1.00 25.00 H new ATOM 0 HB3 TRP A 7 6.882 -2.693 6.257 1.00 25.00 H new ATOM 0 HD1 TRP A 7 5.069 -0.738 8.885 1.00 25.00 H new ATOM 0 HE1 TRP A 7 4.068 -2.275 10.683 1.00 25.00 H new ATOM 0 HE3 TRP A 7 7.343 -5.050 7.426 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 4.274 -5.032 11.387 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 6.871 -7.145 8.677 1.00 25.00 H new ATOM 0 HH2 TRP A 7 5.368 -7.127 10.653 1.00 25.00 H new ATOM 113 N LYS A 8 9.420 -3.635 6.625 1.00 25.00 N ATOM 114 CA LYS A 8 10.116 -4.912 6.760 1.00 25.00 C ATOM 115 C LYS A 8 11.556 -4.691 7.191 1.00 25.00 C ATOM 116 O LYS A 8 12.143 -5.533 7.863 1.00 25.00 O ATOM 117 CB LYS A 8 10.007 -5.694 5.454 1.00 25.00 C ATOM 118 CG LYS A 8 8.546 -6.086 5.167 1.00 25.00 C ATOM 119 CD LYS A 8 8.331 -6.645 3.771 1.00 25.00 C ATOM 120 CE LYS A 8 8.872 -8.043 3.589 1.00 25.00 C ATOM 121 NZ LYS A 8 8.484 -8.517 2.220 1.00 25.00 N ATOM 0 H LYS A 8 9.219 -3.361 5.663 1.00 25.00 H new ATOM 0 HA LYS A 8 9.646 -5.509 7.542 1.00 25.00 H new ATOM 0 HB2 LYS A 8 10.394 -5.092 4.632 1.00 25.00 H new ATOM 0 HB3 LYS A 8 10.624 -6.591 5.510 1.00 25.00 H new ATOM 0 HG2 LYS A 8 8.227 -6.827 5.900 1.00 25.00 H new ATOM 0 HG3 LYS A 8 7.910 -5.211 5.301 1.00 25.00 H new ATOM 0 HD2 LYS A 8 7.264 -6.646 3.550 1.00 25.00 H new ATOM 0 HD3 LYS A 8 8.806 -5.983 3.047 1.00 25.00 H new ATOM 0 HE2 LYS A 8 9.956 -8.049 3.701 1.00 25.00 H new ATOM 0 HE3 LYS A 8 8.469 -8.710 4.351 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 8.846 -9.480 2.071 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 7.448 -8.520 2.134 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 8.889 -7.880 1.504 1.00 25.00 H new ATOM 135 N LYS A 9 12.107 -3.528 6.873 1.00 25.00 N ATOM 136 CA LYS A 9 13.445 -3.174 7.345 1.00 25.00 C ATOM 137 C LYS A 9 13.417 -2.914 8.856 1.00 25.00 C ATOM 138 O LYS A 9 14.260 -3.424 9.593 1.00 25.00 O ATOM 139 CB LYS A 9 13.964 -1.951 6.580 1.00 25.00 C ATOM 140 CG LYS A 9 15.443 -1.666 6.790 1.00 25.00 C ATOM 141 CD LYS A 9 15.891 -0.514 5.899 1.00 25.00 C ATOM 142 CE LYS A 9 17.395 -0.278 6.016 1.00 25.00 C ATOM 143 NZ LYS A 9 17.849 0.826 5.094 1.00 25.00 N ATOM 0 H LYS A 9 11.657 -2.818 6.296 1.00 25.00 H new ATOM 0 HA LYS A 9 14.126 -4.004 7.158 1.00 25.00 H new ATOM 0 HB2 LYS A 9 13.781 -2.098 5.516 1.00 25.00 H new ATOM 0 HB3 LYS A 9 13.390 -1.076 6.884 1.00 25.00 H new ATOM 0 HG2 LYS A 9 15.628 -1.419 7.835 1.00 25.00 H new ATOM 0 HG3 LYS A 9 16.028 -2.558 6.565 1.00 25.00 H new ATOM 0 HD2 LYS A 9 15.634 -0.731 4.862 1.00 25.00 H new ATOM 0 HD3 LYS A 9 15.355 0.394 6.177 1.00 25.00 H new ATOM 0 HE2 LYS A 9 17.646 -0.022 7.045 1.00 25.00 H new ATOM 0 HE3 LYS A 9 17.929 -1.197 5.777 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 18.875 0.963 5.196 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 17.630 0.569 4.110 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 17.356 1.708 5.339 1.00 25.00 H new ATOM 157 N LEU A 10 12.425 -2.166 9.329 1.00 25.00 N ATOM 158 CA LEU A 10 12.284 -1.894 10.768 1.00 25.00 C ATOM 159 C LEU A 10 11.783 -3.127 11.522 1.00 25.00 C ATOM 160 O LEU A 10 11.989 -3.240 12.723 1.00 25.00 O ATOM 161 CB LEU A 10 11.424 -0.643 11.045 1.00 25.00 C ATOM 162 CG LEU A 10 9.923 -0.606 10.707 1.00 25.00 C ATOM 163 CD1 LEU A 10 9.044 -1.330 11.728 1.00 25.00 C ATOM 164 CD2 LEU A 10 9.475 0.851 10.608 1.00 25.00 C ATOM 0 H LEU A 10 11.707 -1.736 8.746 1.00 25.00 H new ATOM 0 HA LEU A 10 13.278 -1.667 11.153 1.00 25.00 H new ATOM 0 HB2 LEU A 10 11.514 -0.426 12.109 1.00 25.00 H new ATOM 0 HB3 LEU A 10 11.889 0.185 10.511 1.00 25.00 H new ATOM 0 HG LEU A 10 9.799 -1.132 9.760 1.00 25.00 H new ATOM 0 HD11 LEU A 10 8.000 -1.261 11.423 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.338 -2.378 11.783 1.00 25.00 H new ATOM 0 HD13 LEU A 10 9.167 -0.867 12.707 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.412 0.889 10.369 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.651 1.351 11.560 1.00 25.00 H new ATOM 0 HD23 LEU A 10 10.042 1.353 9.824 1.00 25.00 H new ATOM 176 N LYS A 11 11.167 -4.069 10.812 1.00 25.00 N ATOM 177 CA LYS A 11 10.719 -5.342 11.400 1.00 25.00 C ATOM 178 C LYS A 11 11.864 -6.057 12.102 1.00 25.00 C ATOM 179 O LYS A 11 11.641 -6.839 13.003 1.00 25.00 O ATOM 180 CB LYS A 11 10.110 -6.279 10.352 1.00 25.00 C ATOM 181 CG LYS A 11 9.242 -7.382 10.967 1.00 25.00 C ATOM 182 CD LYS A 11 9.043 -8.551 10.019 1.00 25.00 C ATOM 183 CE LYS A 11 8.051 -9.564 10.604 1.00 25.00 C ATOM 184 NZ LYS A 11 8.520 -10.129 11.928 1.00 25.00 N ATOM 0 H LYS A 11 10.962 -3.978 9.817 1.00 25.00 H new ATOM 0 HA LYS A 11 9.948 -5.089 12.128 1.00 25.00 H new ATOM 0 HB2 LYS A 11 9.507 -5.695 9.657 1.00 25.00 H new ATOM 0 HB3 LYS A 11 10.912 -6.736 9.772 1.00 25.00 H new ATOM 0 HG2 LYS A 11 9.707 -7.737 11.887 1.00 25.00 H new ATOM 0 HG3 LYS A 11 8.271 -6.968 11.240 1.00 25.00 H new ATOM 0 HD2 LYS A 11 8.676 -8.188 9.059 1.00 25.00 H new ATOM 0 HD3 LYS A 11 9.999 -9.039 9.830 1.00 25.00 H new ATOM 0 HE2 LYS A 11 7.082 -9.084 10.739 1.00 25.00 H new ATOM 0 HE3 LYS A 11 7.906 -10.379 9.895 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 7.880 -10.893 12.226 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 9.483 -10.506 11.823 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 8.519 -9.377 12.646 1.00 25.00 H new ATOM 198 N LYS A 12 13.096 -5.781 11.702 1.00 25.00 N ATOM 199 CA LYS A 12 14.257 -6.338 12.397 1.00 25.00 C ATOM 200 C LYS A 12 14.222 -6.038 13.902 1.00 25.00 C ATOM 201 O LYS A 12 14.629 -6.862 14.702 1.00 25.00 O ATOM 202 CB LYS A 12 15.544 -5.780 11.778 1.00 25.00 C ATOM 203 CG LYS A 12 16.809 -6.442 12.301 1.00 25.00 C ATOM 204 CD LYS A 12 18.055 -5.817 11.692 1.00 25.00 C ATOM 205 CE LYS A 12 19.309 -6.518 12.211 1.00 25.00 C ATOM 206 NZ LYS A 12 20.565 -5.897 11.663 1.00 25.00 N ATOM 0 H LYS A 12 13.321 -5.181 10.908 1.00 25.00 H new ATOM 0 HA LYS A 12 14.230 -7.421 12.280 1.00 25.00 H new ATOM 0 HB2 LYS A 12 15.500 -5.904 10.696 1.00 25.00 H new ATOM 0 HB3 LYS A 12 15.597 -4.709 11.974 1.00 25.00 H new ATOM 0 HG2 LYS A 12 16.847 -6.350 13.386 1.00 25.00 H new ATOM 0 HG3 LYS A 12 16.785 -7.507 12.072 1.00 25.00 H new ATOM 0 HD2 LYS A 12 18.013 -5.891 10.605 1.00 25.00 H new ATOM 0 HD3 LYS A 12 18.095 -4.756 11.938 1.00 25.00 H new ATOM 0 HE2 LYS A 12 19.326 -6.472 13.300 1.00 25.00 H new ATOM 0 HE3 LYS A 12 19.276 -7.572 11.937 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 21.394 -6.401 12.039 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 20.561 -5.963 10.625 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 20.610 -4.897 11.946 1.00 25.00 H new ATOM 220 N ILE A 13 13.714 -4.873 14.273 1.00 25.00 N ATOM 221 CA ILE A 13 13.590 -4.484 15.678 1.00 25.00 C ATOM 222 C ILE A 13 12.427 -5.257 16.313 1.00 25.00 C ATOM 223 O ILE A 13 12.492 -5.666 17.459 1.00 25.00 O ATOM 224 CB ILE A 13 13.313 -2.945 15.804 1.00 25.00 C ATOM 225 CG1 ILE A 13 14.428 -2.141 15.093 1.00 25.00 C ATOM 226 CG2 ILE A 13 13.216 -2.522 17.292 1.00 25.00 C ATOM 227 CD1 ILE A 13 14.103 -0.649 14.895 1.00 25.00 C ATOM 0 H ILE A 13 13.376 -4.170 13.616 1.00 25.00 H new ATOM 0 HA ILE A 13 14.524 -4.716 16.190 1.00 25.00 H new ATOM 0 HB ILE A 13 12.359 -2.729 15.323 1.00 25.00 H new ATOM 0 HG12 ILE A 13 15.348 -2.227 15.672 1.00 25.00 H new ATOM 0 HG13 ILE A 13 14.621 -2.592 14.119 1.00 25.00 H new ATOM 0 HG21 ILE A 13 13.024 -1.451 17.354 1.00 25.00 H new ATOM 0 HG22 ILE A 13 12.402 -3.065 17.772 1.00 25.00 H new ATOM 0 HG23 ILE A 13 14.154 -2.752 17.798 1.00 25.00 H new ATOM 0 HD11 ILE A 13 14.936 -0.159 14.390 1.00 25.00 H new ATOM 0 HD12 ILE A 13 13.202 -0.550 14.289 1.00 25.00 H new ATOM 0 HD13 ILE A 13 13.941 -0.180 15.865 1.00 25.00 H new ATOM 239 N ILE A 14 11.368 -5.462 15.541 1.00 25.00 N ATOM 240 CA ILE A 14 10.167 -6.178 16.014 1.00 25.00 C ATOM 241 C ILE A 14 10.527 -7.644 16.289 1.00 25.00 C ATOM 242 O ILE A 14 9.977 -8.290 17.170 1.00 25.00 O ATOM 243 CB ILE A 14 9.012 -6.097 14.939 1.00 25.00 C ATOM 244 CG1 ILE A 14 8.672 -4.617 14.657 1.00 25.00 C ATOM 245 CG2 ILE A 14 7.740 -6.862 15.411 1.00 25.00 C ATOM 246 CD1 ILE A 14 7.565 -4.385 13.595 1.00 25.00 C ATOM 0 H ILE A 14 11.307 -5.143 14.574 1.00 25.00 H new ATOM 0 HA ILE A 14 9.812 -5.710 16.932 1.00 25.00 H new ATOM 0 HB ILE A 14 9.362 -6.573 14.023 1.00 25.00 H new ATOM 0 HG12 ILE A 14 8.362 -4.148 15.591 1.00 25.00 H new ATOM 0 HG13 ILE A 14 9.579 -4.108 14.330 1.00 25.00 H new ATOM 0 HG21 ILE A 14 6.965 -6.786 14.648 1.00 25.00 H new ATOM 0 HG22 ILE A 14 7.986 -7.911 15.575 1.00 25.00 H new ATOM 0 HG23 ILE A 14 7.377 -6.425 16.341 1.00 25.00 H new ATOM 0 HD11 ILE A 14 7.400 -3.315 13.469 1.00 25.00 H new ATOM 0 HD12 ILE A 14 7.876 -4.818 12.644 1.00 25.00 H new ATOM 0 HD13 ILE A 14 6.640 -4.858 13.924 1.00 25.00 H new ATOM 258 N ALA A 15 11.467 -8.149 15.509 1.00 25.00 N ATOM 259 CA ALA A 15 11.934 -9.527 15.612 1.00 25.00 C ATOM 260 C ALA A 15 13.018 -9.708 16.690 1.00 25.00 C ATOM 261 O ALA A 15 13.598 -10.792 16.808 1.00 25.00 O ATOM 262 CB ALA A 15 12.474 -9.981 14.245 1.00 25.00 C ATOM 0 H ALA A 15 11.934 -7.612 14.778 1.00 25.00 H new ATOM 0 HA ALA A 15 11.085 -10.142 15.911 1.00 25.00 H new ATOM 0 HB1 ALA A 15 12.825 -11.011 14.316 1.00 25.00 H new ATOM 0 HB2 ALA A 15 11.680 -9.919 13.501 1.00 25.00 H new ATOM 0 HB3 ALA A 15 13.301 -9.336 13.948 1.00 25.00 H new ATOM 268 N LYS A 16 13.337 -8.612 17.416 1.00 25.00 N ATOM 269 CA LYS A 16 14.409 -8.555 18.453 1.00 25.00 C ATOM 270 C LYS A 16 13.886 -8.306 19.883 1.00 25.00 C ATOM 271 O LYS A 16 14.248 -8.985 20.821 1.00 25.00 O ATOM 272 CB LYS A 16 15.513 -7.532 18.048 1.00 25.00 C ATOM 273 CG LYS A 16 16.747 -7.625 18.985 1.00 25.00 C ATOM 274 CD LYS A 16 17.909 -6.702 18.531 1.00 25.00 C ATOM 275 CE LYS A 16 19.052 -6.667 19.580 1.00 25.00 C ATOM 276 NZ LYS A 16 19.700 -8.034 19.689 1.00 25.00 N ATOM 0 H LYS A 16 12.851 -7.723 17.300 1.00 25.00 H new ATOM 0 HA LYS A 16 14.854 -9.549 18.488 1.00 25.00 H new ATOM 0 HB2 LYS A 16 15.822 -7.717 17.019 1.00 25.00 H new ATOM 0 HB3 LYS A 16 15.105 -6.522 18.082 1.00 25.00 H new ATOM 0 HG2 LYS A 16 16.450 -7.358 19.999 1.00 25.00 H new ATOM 0 HG3 LYS A 16 17.098 -8.656 19.017 1.00 25.00 H new ATOM 0 HD2 LYS A 16 18.301 -7.052 17.576 1.00 25.00 H new ATOM 0 HD3 LYS A 16 17.531 -5.692 18.370 1.00 25.00 H new ATOM 0 HE2 LYS A 16 19.797 -5.925 19.293 1.00 25.00 H new ATOM 0 HE3 LYS A 16 18.657 -6.365 20.550 1.00 25.00 H new ATOM 0 HZ1 LYS A 16 20.497 -7.988 20.356 1.00 25.00 H new ATOM 0 HZ2 LYS A 16 19.001 -8.723 20.032 1.00 25.00 H new ATOM 0 HZ3 LYS A 16 20.048 -8.329 18.754 1.00 25.00 H new TER 290 LYS A 16 HETATM 291 N NH2 A 101 13.036 -7.183 20.053 1.00 25.00 N