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 Single : A 1 GLY N :NH3+ 174:sc= -0.336 (180deg=-0.382) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0576 USER MOD Single : A 5 SER OG : rot 70:sc= 0.742 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+ -166:sc= -0.0214 (180deg=-0.189) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.337 0.795 -1.480 1.00 25.00 N ATOM 2 CA GLY A 1 4.279 -0.202 -0.884 1.00 25.00 C ATOM 3 C GLY A 1 5.485 0.439 -0.242 1.00 25.00 C ATOM 4 O GLY A 1 6.436 -0.167 0.213 1.00 25.00 O ATOM 0 H1 GLY A 1 2.583 0.296 -1.993 1.00 25.00 H new ATOM 0 H2 GLY A 1 2.918 1.372 -0.723 1.00 25.00 H new ATOM 0 H3 GLY A 1 3.855 1.411 -2.139 1.00 25.00 H new ATOM 0 HA2 GLY A 1 3.749 -0.794 -0.138 1.00 25.00 H new ATOM 0 HA3 GLY A 1 4.611 -0.891 -1.661 1.00 25.00 H new ATOM 10 N ILE A 2 5.391 1.768 -0.197 1.00 25.00 N ATOM 11 CA ILE A 2 6.440 2.629 0.354 1.00 25.00 C ATOM 12 C ILE A 2 6.613 2.318 1.837 1.00 25.00 C ATOM 13 O ILE A 2 7.728 2.067 2.306 1.00 25.00 O ATOM 14 CB ILE A 2 6.093 4.141 0.169 1.00 25.00 C ATOM 15 CG1 ILE A 2 5.851 4.458 -1.320 1.00 25.00 C ATOM 16 CG2 ILE A 2 7.231 5.040 0.705 1.00 25.00 C ATOM 17 CD1 ILE A 2 4.375 4.720 -1.669 1.00 25.00 C ATOM 0 H ILE A 2 4.581 2.281 -0.544 1.00 25.00 H new ATOM 0 HA ILE A 2 7.368 2.431 -0.183 1.00 25.00 H new ATOM 0 HB ILE A 2 5.185 4.346 0.737 1.00 25.00 H new ATOM 0 HG12 ILE A 2 6.440 5.332 -1.596 1.00 25.00 H new ATOM 0 HG13 ILE A 2 6.215 3.626 -1.923 1.00 25.00 H new ATOM 0 HG21 ILE A 2 6.964 6.087 0.564 1.00 25.00 H new ATOM 0 HG22 ILE A 2 7.381 4.843 1.767 1.00 25.00 H new ATOM 0 HG23 ILE A 2 8.151 4.824 0.163 1.00 25.00 H new ATOM 0 HD11 ILE A 2 4.286 4.936 -2.734 1.00 25.00 H new ATOM 0 HD12 ILE A 2 3.782 3.838 -1.426 1.00 25.00 H new ATOM 0 HD13 ILE A 2 4.011 5.572 -1.095 1.00 25.00 H new ATOM 29 N LEU A 3 5.504 2.276 2.569 1.00 25.00 N ATOM 30 CA LEU A 3 5.567 1.949 3.990 1.00 25.00 C ATOM 31 C LEU A 3 6.051 0.528 4.144 1.00 25.00 C ATOM 32 O LEU A 3 6.896 0.265 4.963 1.00 25.00 O ATOM 33 CB LEU A 3 4.199 2.097 4.675 1.00 25.00 C ATOM 34 CG LEU A 3 4.154 1.791 6.197 1.00 25.00 C ATOM 35 CD1 LEU A 3 5.118 2.686 6.988 1.00 25.00 C ATOM 36 CD2 LEU A 3 2.731 2.002 6.701 1.00 25.00 C ATOM 0 H LEU A 3 4.567 2.460 2.211 1.00 25.00 H new ATOM 0 HA LEU A 3 6.255 2.647 4.468 1.00 25.00 H new ATOM 0 HB2 LEU A 3 3.848 3.117 4.521 1.00 25.00 H new ATOM 0 HB3 LEU A 3 3.492 1.437 4.172 1.00 25.00 H new ATOM 0 HG LEU A 3 4.465 0.757 6.348 1.00 25.00 H new ATOM 0 HD11 LEU A 3 5.056 2.440 8.048 1.00 25.00 H new ATOM 0 HD12 LEU A 3 6.137 2.523 6.637 1.00 25.00 H new ATOM 0 HD13 LEU A 3 4.847 3.732 6.842 1.00 25.00 H new ATOM 0 HD21 LEU A 3 2.688 1.790 7.769 1.00 25.00 H new ATOM 0 HD22 LEU A 3 2.432 3.035 6.524 1.00 25.00 H new ATOM 0 HD23 LEU A 3 2.054 1.332 6.171 1.00 25.00 H new ATOM 48 N SER A 4 5.527 -0.382 3.337 1.00 25.00 N ATOM 49 CA SER A 4 5.856 -1.802 3.450 1.00 25.00 C ATOM 50 C SER A 4 7.345 -2.105 3.289 1.00 25.00 C ATOM 51 O SER A 4 7.876 -3.015 3.931 1.00 25.00 O ATOM 52 CB SER A 4 5.065 -2.574 2.400 1.00 25.00 C ATOM 53 OG SER A 4 3.770 -2.006 2.265 1.00 25.00 O ATOM 0 H SER A 4 4.867 -0.164 2.590 1.00 25.00 H new ATOM 0 HA SER A 4 5.589 -2.111 4.460 1.00 25.00 H new ATOM 0 HB2 SER A 4 5.587 -2.546 1.444 1.00 25.00 H new ATOM 0 HB3 SER A 4 4.985 -3.622 2.688 1.00 25.00 H new ATOM 0 HG SER A 4 3.264 -2.503 1.588 1.00 25.00 H new ATOM 59 N SER A 5 8.024 -1.337 2.451 1.00 25.00 N ATOM 60 CA SER A 5 9.454 -1.534 2.234 1.00 25.00 C ATOM 61 C SER A 5 10.244 -1.112 3.471 1.00 25.00 C ATOM 62 O SER A 5 11.153 -1.815 3.921 1.00 25.00 O ATOM 63 CB SER A 5 9.907 -0.723 1.021 1.00 25.00 C ATOM 64 OG SER A 5 9.167 -1.103 -0.127 1.00 25.00 O ATOM 0 H SER A 5 7.613 -0.575 1.911 1.00 25.00 H new ATOM 0 HA SER A 5 9.640 -2.592 2.049 1.00 25.00 H new ATOM 0 HB2 SER A 5 9.771 0.341 1.214 1.00 25.00 H new ATOM 0 HB3 SER A 5 10.971 -0.881 0.845 1.00 25.00 H new ATOM 0 HG SER A 5 8.240 -0.799 -0.034 1.00 25.00 H new ATOM 70 N LEU A 6 9.870 0.022 4.048 1.00 25.00 N ATOM 71 CA LEU A 6 10.527 0.517 5.256 1.00 25.00 C ATOM 72 C LEU A 6 10.145 -0.383 6.429 1.00 25.00 C ATOM 73 O LEU A 6 10.958 -0.686 7.293 1.00 25.00 O ATOM 74 CB LEU A 6 10.101 1.973 5.503 1.00 25.00 C ATOM 75 CG LEU A 6 10.987 2.821 6.438 1.00 25.00 C ATOM 76 CD1 LEU A 6 10.760 4.298 6.116 1.00 25.00 C ATOM 77 CD2 LEU A 6 10.707 2.586 7.922 1.00 25.00 C ATOM 0 H LEU A 6 9.117 0.617 3.702 1.00 25.00 H new ATOM 0 HA LEU A 6 11.611 0.496 5.142 1.00 25.00 H new ATOM 0 HB2 LEU A 6 10.049 2.478 4.538 1.00 25.00 H new ATOM 0 HB3 LEU A 6 9.091 1.964 5.912 1.00 25.00 H new ATOM 0 HG LEU A 6 12.020 2.522 6.262 1.00 25.00 H new ATOM 0 HD11 LEU A 6 11.380 4.912 6.769 1.00 25.00 H new ATOM 0 HD12 LEU A 6 11.028 4.489 5.077 1.00 25.00 H new ATOM 0 HD13 LEU A 6 9.710 4.547 6.272 1.00 25.00 H new ATOM 0 HD21 LEU A 6 11.366 3.215 8.521 1.00 25.00 H new ATOM 0 HD22 LEU A 6 9.669 2.837 8.141 1.00 25.00 H new ATOM 0 HD23 LEU A 6 10.886 1.539 8.165 1.00 25.00 H new ATOM 89 N TRP A 7 8.908 -0.846 6.416 1.00 25.00 N ATOM 90 CA TRP A 7 8.369 -1.699 7.462 1.00 25.00 C ATOM 91 C TRP A 7 9.163 -2.981 7.622 1.00 25.00 C ATOM 92 O TRP A 7 9.510 -3.353 8.723 1.00 25.00 O ATOM 93 CB TRP A 7 6.908 -2.027 7.153 1.00 25.00 C ATOM 94 CG TRP A 7 6.195 -2.615 8.291 1.00 25.00 C ATOM 95 CD1 TRP A 7 5.396 -1.972 9.167 1.00 25.00 C ATOM 96 CD2 TRP A 7 6.198 -3.992 8.707 1.00 25.00 C ATOM 97 NE1 TRP A 7 4.895 -2.817 10.103 1.00 25.00 N ATOM 98 CE2 TRP A 7 5.378 -4.078 9.867 1.00 25.00 C ATOM 99 CE3 TRP A 7 6.811 -5.163 8.219 1.00 25.00 C ATOM 100 CZ2 TRP A 7 5.172 -5.292 10.552 1.00 25.00 C ATOM 101 CZ3 TRP A 7 6.609 -6.380 8.901 1.00 25.00 C ATOM 102 CH2 TRP A 7 5.797 -6.431 10.063 1.00 25.00 C ATOM 0 H TRP A 7 8.242 -0.639 5.672 1.00 25.00 H new ATOM 0 HA TRP A 7 8.439 -1.154 8.403 1.00 25.00 H new ATOM 0 HB2 TRP A 7 6.396 -1.116 6.843 1.00 25.00 H new ATOM 0 HB3 TRP A 7 6.868 -2.718 6.311 1.00 25.00 H new ATOM 0 HD1 TRP A 7 5.181 -0.914 9.128 1.00 25.00 H new ATOM 0 HE1 TRP A 7 4.262 -2.556 10.859 1.00 25.00 H new ATOM 0 HE3 TRP A 7 7.428 -5.129 7.333 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 4.546 -5.335 11.431 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 7.077 -7.282 8.535 1.00 25.00 H new ATOM 0 HH2 TRP A 7 5.663 -7.372 10.576 1.00 25.00 H new ATOM 113 N LYS A 8 9.490 -3.658 6.531 1.00 25.00 N ATOM 114 CA LYS A 8 10.258 -4.903 6.648 1.00 25.00 C ATOM 115 C LYS A 8 11.691 -4.632 7.078 1.00 25.00 C ATOM 116 O LYS A 8 12.309 -5.472 7.722 1.00 25.00 O ATOM 117 CB LYS A 8 10.228 -5.691 5.339 1.00 25.00 C ATOM 118 CG LYS A 8 8.846 -6.261 5.009 1.00 25.00 C ATOM 119 CD LYS A 8 8.907 -7.122 3.748 1.00 25.00 C ATOM 120 CE LYS A 8 7.525 -7.651 3.366 1.00 25.00 C ATOM 121 NZ LYS A 8 7.587 -8.514 2.127 1.00 25.00 N ATOM 0 H LYS A 8 9.248 -3.383 5.579 1.00 25.00 H new ATOM 0 HA LYS A 8 9.785 -5.508 7.422 1.00 25.00 H new ATOM 0 HB2 LYS A 8 10.550 -5.042 4.525 1.00 25.00 H new ATOM 0 HB3 LYS A 8 10.946 -6.509 5.398 1.00 25.00 H new ATOM 0 HG2 LYS A 8 8.483 -6.858 5.846 1.00 25.00 H new ATOM 0 HG3 LYS A 8 8.135 -5.447 4.866 1.00 25.00 H new ATOM 0 HD2 LYS A 8 9.314 -6.535 2.924 1.00 25.00 H new ATOM 0 HD3 LYS A 8 9.587 -7.959 3.910 1.00 25.00 H new ATOM 0 HE2 LYS A 8 7.114 -8.229 4.193 1.00 25.00 H new ATOM 0 HE3 LYS A 8 6.848 -6.814 3.195 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 6.633 -8.857 1.895 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 7.957 -7.954 1.332 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 8.214 -9.325 2.300 1.00 25.00 H new ATOM 135 N LYS A 9 12.202 -3.445 6.786 1.00 25.00 N ATOM 136 CA LYS A 9 13.534 -3.067 7.262 1.00 25.00 C ATOM 137 C LYS A 9 13.485 -2.862 8.781 1.00 25.00 C ATOM 138 O LYS A 9 14.355 -3.340 9.502 1.00 25.00 O ATOM 139 CB LYS A 9 14.009 -1.797 6.544 1.00 25.00 C ATOM 140 CG LYS A 9 15.461 -1.425 6.831 1.00 25.00 C ATOM 141 CD LYS A 9 15.950 -0.285 5.923 1.00 25.00 C ATOM 142 CE LYS A 9 15.289 1.060 6.261 1.00 25.00 C ATOM 143 NZ LYS A 9 15.801 2.159 5.361 1.00 25.00 N ATOM 0 H LYS A 9 11.727 -2.733 6.231 1.00 25.00 H new ATOM 0 HA LYS A 9 14.247 -3.861 7.039 1.00 25.00 H new ATOM 0 HB2 LYS A 9 13.885 -1.932 5.470 1.00 25.00 H new ATOM 0 HB3 LYS A 9 13.368 -0.966 6.837 1.00 25.00 H new ATOM 0 HG2 LYS A 9 15.560 -1.126 7.875 1.00 25.00 H new ATOM 0 HG3 LYS A 9 16.095 -2.300 6.689 1.00 25.00 H new ATOM 0 HD2 LYS A 9 17.032 -0.188 6.017 1.00 25.00 H new ATOM 0 HD3 LYS A 9 15.741 -0.538 4.883 1.00 25.00 H new ATOM 0 HE2 LYS A 9 14.208 0.974 6.156 1.00 25.00 H new ATOM 0 HE3 LYS A 9 15.489 1.315 7.302 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 15.338 3.056 5.611 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 16.830 2.255 5.481 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 15.588 1.924 4.371 1.00 25.00 H new ATOM 157 N LEU A 10 12.446 -2.190 9.262 1.00 25.00 N ATOM 158 CA LEU A 10 12.278 -1.940 10.700 1.00 25.00 C ATOM 159 C LEU A 10 11.816 -3.193 11.454 1.00 25.00 C ATOM 160 O LEU A 10 12.014 -3.295 12.656 1.00 25.00 O ATOM 161 CB LEU A 10 11.350 -0.730 10.944 1.00 25.00 C ATOM 162 CG LEU A 10 9.837 -0.913 11.184 1.00 25.00 C ATOM 163 CD1 LEU A 10 9.504 -1.049 12.671 1.00 25.00 C ATOM 164 CD2 LEU A 10 9.090 0.301 10.627 1.00 25.00 C ATOM 0 H LEU A 10 11.702 -1.805 8.680 1.00 25.00 H new ATOM 0 HA LEU A 10 13.256 -1.687 11.109 1.00 25.00 H new ATOM 0 HB2 LEU A 10 11.746 -0.196 11.808 1.00 25.00 H new ATOM 0 HB3 LEU A 10 11.457 -0.069 10.084 1.00 25.00 H new ATOM 0 HG LEU A 10 9.531 -1.830 10.680 1.00 25.00 H new ATOM 0 HD11 LEU A 10 8.428 -1.176 12.793 1.00 25.00 H new ATOM 0 HD12 LEU A 10 10.020 -1.917 13.082 1.00 25.00 H new ATOM 0 HD13 LEU A 10 9.826 -0.152 13.199 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.020 0.178 10.794 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.434 1.203 11.132 1.00 25.00 H new ATOM 0 HD23 LEU A 10 9.283 0.388 9.558 1.00 25.00 H new ATOM 176 N LYS A 11 11.240 -4.159 10.740 1.00 25.00 N ATOM 177 CA LYS A 11 10.793 -5.436 11.330 1.00 25.00 C ATOM 178 C LYS A 11 11.908 -6.119 12.109 1.00 25.00 C ATOM 179 O LYS A 11 11.651 -6.870 13.030 1.00 25.00 O ATOM 180 CB LYS A 11 10.260 -6.401 10.264 1.00 25.00 C ATOM 181 CG LYS A 11 9.437 -7.558 10.857 1.00 25.00 C ATOM 182 CD LYS A 11 9.471 -8.807 9.994 1.00 25.00 C ATOM 183 CE LYS A 11 8.777 -9.954 10.735 1.00 25.00 C ATOM 184 NZ LYS A 11 8.930 -11.278 10.035 1.00 25.00 N ATOM 0 H LYS A 11 11.067 -4.086 9.737 1.00 25.00 H new ATOM 0 HA LYS A 11 9.984 -5.186 12.016 1.00 25.00 H new ATOM 0 HB2 LYS A 11 9.641 -5.847 9.558 1.00 25.00 H new ATOM 0 HB3 LYS A 11 11.099 -6.810 9.701 1.00 25.00 H new ATOM 0 HG2 LYS A 11 9.818 -7.797 11.850 1.00 25.00 H new ATOM 0 HG3 LYS A 11 8.403 -7.236 10.982 1.00 25.00 H new ATOM 0 HD2 LYS A 11 8.973 -8.619 9.043 1.00 25.00 H new ATOM 0 HD3 LYS A 11 10.502 -9.077 9.766 1.00 25.00 H new ATOM 0 HE2 LYS A 11 9.187 -10.031 11.742 1.00 25.00 H new ATOM 0 HE3 LYS A 11 7.717 -9.724 10.840 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 8.442 -12.017 10.580 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 8.515 -11.218 9.083 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 9.940 -11.515 9.958 1.00 25.00 H new ATOM 198 N LYS A 12 13.150 -5.839 11.754 1.00 25.00 N ATOM 199 CA LYS A 12 14.285 -6.359 12.524 1.00 25.00 C ATOM 200 C LYS A 12 14.171 -6.034 14.016 1.00 25.00 C ATOM 201 O LYS A 12 14.492 -6.858 14.841 1.00 25.00 O ATOM 202 CB LYS A 12 15.595 -5.780 11.992 1.00 25.00 C ATOM 203 CG LYS A 12 15.979 -6.294 10.620 1.00 25.00 C ATOM 204 CD LYS A 12 17.279 -5.645 10.160 1.00 25.00 C ATOM 205 CE LYS A 12 17.757 -6.228 8.835 1.00 25.00 C ATOM 206 NZ LYS A 12 18.172 -7.669 9.000 1.00 25.00 N ATOM 0 H LYS A 12 13.404 -5.264 10.951 1.00 25.00 H new ATOM 0 HA LYS A 12 14.274 -7.443 12.408 1.00 25.00 H new ATOM 0 HB2 LYS A 12 15.512 -4.694 11.952 1.00 25.00 H new ATOM 0 HB3 LYS A 12 16.396 -6.013 12.694 1.00 25.00 H new ATOM 0 HG2 LYS A 12 16.095 -7.377 10.649 1.00 25.00 H new ATOM 0 HG3 LYS A 12 15.184 -6.078 9.907 1.00 25.00 H new ATOM 0 HD2 LYS A 12 17.132 -4.570 10.054 1.00 25.00 H new ATOM 0 HD3 LYS A 12 18.047 -5.788 10.920 1.00 25.00 H new ATOM 0 HE2 LYS A 12 16.961 -6.157 8.094 1.00 25.00 H new ATOM 0 HE3 LYS A 12 18.597 -5.644 8.458 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 18.708 -7.974 8.163 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 18.768 -7.764 9.847 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 17.326 -8.264 9.105 1.00 25.00 H new ATOM 220 N ILE A 13 13.675 -4.851 14.342 1.00 25.00 N ATOM 221 CA ILE A 13 13.503 -4.429 15.734 1.00 25.00 C ATOM 222 C ILE A 13 12.302 -5.161 16.347 1.00 25.00 C ATOM 223 O ILE A 13 12.301 -5.509 17.512 1.00 25.00 O ATOM 224 CB ILE A 13 13.258 -2.881 15.811 1.00 25.00 C ATOM 225 CG1 ILE A 13 14.412 -2.120 15.113 1.00 25.00 C ATOM 226 CG2 ILE A 13 13.126 -2.415 17.285 1.00 25.00 C ATOM 227 CD1 ILE A 13 14.128 -0.625 14.869 1.00 25.00 C ATOM 0 H ILE A 13 13.380 -4.155 13.657 1.00 25.00 H new ATOM 0 HA ILE A 13 14.410 -4.673 16.288 1.00 25.00 H new ATOM 0 HB ILE A 13 12.324 -2.658 15.296 1.00 25.00 H new ATOM 0 HG12 ILE A 13 15.313 -2.213 15.720 1.00 25.00 H new ATOM 0 HG13 ILE A 13 14.622 -2.599 14.157 1.00 25.00 H new ATOM 0 HG21 ILE A 13 12.957 -1.339 17.313 1.00 25.00 H new ATOM 0 HG22 ILE A 13 12.286 -2.927 17.754 1.00 25.00 H new ATOM 0 HG23 ILE A 13 14.043 -2.652 17.825 1.00 25.00 H new ATOM 0 HD11 ILE A 13 14.986 -0.167 14.377 1.00 25.00 H new ATOM 0 HD12 ILE A 13 13.248 -0.521 14.235 1.00 25.00 H new ATOM 0 HD13 ILE A 13 13.949 -0.128 15.823 1.00 25.00 H new ATOM 239 N ILE A 14 11.283 -5.397 15.533 1.00 25.00 N ATOM 240 CA ILE A 14 10.057 -6.079 15.983 1.00 25.00 C ATOM 241 C ILE A 14 10.390 -7.524 16.372 1.00 25.00 C ATOM 242 O ILE A 14 9.780 -8.110 17.260 1.00 25.00 O ATOM 243 CB ILE A 14 8.961 -6.067 14.848 1.00 25.00 C ATOM 244 CG1 ILE A 14 8.657 -4.608 14.442 1.00 25.00 C ATOM 245 CG2 ILE A 14 7.656 -6.778 15.308 1.00 25.00 C ATOM 246 CD1 ILE A 14 7.601 -4.445 13.315 1.00 25.00 C ATOM 0 H ILE A 14 11.272 -5.128 14.549 1.00 25.00 H new ATOM 0 HA ILE A 14 9.659 -5.549 16.848 1.00 25.00 H new ATOM 0 HB ILE A 14 9.350 -6.615 13.990 1.00 25.00 H new ATOM 0 HG12 ILE A 14 8.312 -4.066 15.323 1.00 25.00 H new ATOM 0 HG13 ILE A 14 9.585 -4.136 14.120 1.00 25.00 H new ATOM 0 HG21 ILE A 14 6.923 -6.751 14.502 1.00 25.00 H new ATOM 0 HG22 ILE A 14 7.877 -7.815 15.563 1.00 25.00 H new ATOM 0 HG23 ILE A 14 7.252 -6.267 16.182 1.00 25.00 H new ATOM 0 HD11 ILE A 14 7.457 -3.386 13.102 1.00 25.00 H new ATOM 0 HD12 ILE A 14 7.948 -4.953 12.415 1.00 25.00 H new ATOM 0 HD13 ILE A 14 6.656 -4.882 13.636 1.00 25.00 H new ATOM 258 N ALA A 15 11.366 -8.088 15.681 1.00 25.00 N ATOM 259 CA ALA A 15 11.796 -9.463 15.912 1.00 25.00 C ATOM 260 C ALA A 15 12.813 -9.580 17.060 1.00 25.00 C ATOM 261 O ALA A 15 13.273 -10.684 17.371 1.00 25.00 O ATOM 262 CB ALA A 15 12.403 -10.025 14.617 1.00 25.00 C ATOM 0 H ALA A 15 11.884 -7.609 14.944 1.00 25.00 H new ATOM 0 HA ALA A 15 10.919 -10.040 16.205 1.00 25.00 H new ATOM 0 HB1 ALA A 15 12.726 -11.053 14.783 1.00 25.00 H new ATOM 0 HB2 ALA A 15 11.654 -10.004 13.825 1.00 25.00 H new ATOM 0 HB3 ALA A 15 13.259 -9.418 14.323 1.00 25.00 H new ATOM 268 N LYS A 16 13.201 -8.421 17.641 1.00 25.00 N ATOM 269 CA LYS A 16 14.260 -8.297 18.691 1.00 25.00 C ATOM 270 C LYS A 16 13.817 -7.412 19.888 1.00 25.00 C ATOM 271 O LYS A 16 14.494 -6.521 20.366 1.00 25.00 O ATOM 272 CB LYS A 16 15.621 -7.811 18.058 1.00 25.00 C ATOM 273 CG LYS A 16 16.216 -8.782 16.971 1.00 25.00 C ATOM 274 CD LYS A 16 16.843 -10.087 17.558 1.00 25.00 C ATOM 275 CE LYS A 16 18.321 -9.887 17.982 1.00 25.00 C ATOM 276 NZ LYS A 16 19.234 -10.234 16.826 1.00 25.00 N ATOM 0 H LYS A 16 12.784 -7.524 17.394 1.00 25.00 H new ATOM 0 HA LYS A 16 14.423 -9.291 19.107 1.00 25.00 H new ATOM 0 HB2 LYS A 16 15.468 -6.830 17.607 1.00 25.00 H new ATOM 0 HB3 LYS A 16 16.354 -7.685 18.855 1.00 25.00 H new ATOM 0 HG2 LYS A 16 15.426 -9.054 16.271 1.00 25.00 H new ATOM 0 HG3 LYS A 16 16.978 -8.250 16.401 1.00 25.00 H new ATOM 0 HD2 LYS A 16 16.260 -10.412 18.420 1.00 25.00 H new ATOM 0 HD3 LYS A 16 16.784 -10.882 16.815 1.00 25.00 H new ATOM 0 HE2 LYS A 16 18.485 -8.854 18.290 1.00 25.00 H new ATOM 0 HE3 LYS A 16 18.551 -10.516 18.842 1.00 25.00 H new ATOM 0 HZ1 LYS A 16 20.224 -10.099 17.113 1.00 25.00 H new ATOM 0 HZ2 LYS A 16 19.085 -11.226 16.552 1.00 25.00 H new ATOM 0 HZ3 LYS A 16 19.021 -9.616 16.017 1.00 25.00 H new TER 290 LYS A 16 HETATM 291 N NH2 A 101 12.568 -7.782 20.445 1.00 25.00 N