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 4 SER OG : rot -6:sc= 0.42 USER MOD Set 1.2: A 8 LYS NZ :NH3+ 158:sc= 0.454 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -116:sc= 0.00277 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.775 -1.929 -0.084 1.00 25.00 N ATOM 2 CA GLY A 1 2.096 -0.479 -0.196 1.00 25.00 C ATOM 3 C GLY A 1 3.570 -0.127 -0.055 1.00 25.00 C ATOM 4 O GLY A 1 4.395 -0.913 0.364 1.00 25.00 O ATOM 0 H1 GLY A 1 1.389 -2.270 -0.987 1.00 25.00 H new ATOM 0 H2 GLY A 1 2.640 -2.459 0.145 1.00 25.00 H new ATOM 0 H3 GLY A 1 1.072 -2.072 0.669 1.00 25.00 H new ATOM 0 HA2 GLY A 1 1.744 -0.119 -1.163 1.00 25.00 H new ATOM 0 HA3 GLY A 1 1.536 0.060 0.568 1.00 25.00 H new ATOM 10 N ILE A 2 3.902 1.128 -0.390 1.00 25.00 N ATOM 11 CA ILE A 2 5.283 1.637 -0.358 1.00 25.00 C ATOM 12 C ILE A 2 5.873 1.515 1.053 1.00 25.00 C ATOM 13 O ILE A 2 7.047 1.168 1.224 1.00 25.00 O ATOM 14 CB ILE A 2 5.335 3.135 -0.832 1.00 25.00 C ATOM 15 CG1 ILE A 2 4.729 3.264 -2.250 1.00 25.00 C ATOM 16 CG2 ILE A 2 6.796 3.666 -0.826 1.00 25.00 C ATOM 17 CD1 ILE A 2 4.512 4.715 -2.723 1.00 25.00 C ATOM 0 H ILE A 2 3.218 1.822 -0.692 1.00 25.00 H new ATOM 0 HA ILE A 2 5.879 1.032 -1.041 1.00 25.00 H new ATOM 0 HB ILE A 2 4.749 3.736 -0.137 1.00 25.00 H new ATOM 0 HG12 ILE A 2 5.385 2.758 -2.959 1.00 25.00 H new ATOM 0 HG13 ILE A 2 3.773 2.741 -2.272 1.00 25.00 H new ATOM 0 HG21 ILE A 2 6.807 4.704 -1.158 1.00 25.00 H new ATOM 0 HG22 ILE A 2 7.202 3.603 0.184 1.00 25.00 H new ATOM 0 HG23 ILE A 2 7.405 3.063 -1.500 1.00 25.00 H new ATOM 0 HD11 ILE A 2 4.085 4.711 -3.726 1.00 25.00 H new ATOM 0 HD12 ILE A 2 3.830 5.222 -2.040 1.00 25.00 H new ATOM 0 HD13 ILE A 2 5.467 5.239 -2.738 1.00 25.00 H new ATOM 29 N LEU A 3 5.033 1.726 2.063 1.00 25.00 N ATOM 30 CA LEU A 3 5.452 1.618 3.464 1.00 25.00 C ATOM 31 C LEU A 3 6.085 0.267 3.774 1.00 25.00 C ATOM 32 O LEU A 3 6.972 0.187 4.607 1.00 25.00 O ATOM 33 CB LEU A 3 4.242 1.834 4.394 1.00 25.00 C ATOM 34 CG LEU A 3 4.474 1.761 5.926 1.00 25.00 C ATOM 35 CD1 LEU A 3 5.531 2.769 6.397 1.00 25.00 C ATOM 36 CD2 LEU A 3 3.155 2.033 6.641 1.00 25.00 C ATOM 0 H LEU A 3 4.051 1.974 1.939 1.00 25.00 H new ATOM 0 HA LEU A 3 6.203 2.389 3.634 1.00 25.00 H new ATOM 0 HB2 LEU A 3 3.818 2.812 4.167 1.00 25.00 H new ATOM 0 HB3 LEU A 3 3.487 1.092 4.136 1.00 25.00 H new ATOM 0 HG LEU A 3 4.842 0.763 6.165 1.00 25.00 H new ATOM 0 HD11 LEU A 3 5.661 2.683 7.476 1.00 25.00 H new ATOM 0 HD12 LEU A 3 6.479 2.562 5.900 1.00 25.00 H new ATOM 0 HD13 LEU A 3 5.205 3.780 6.151 1.00 25.00 H new ATOM 0 HD21 LEU A 3 3.309 1.984 7.719 1.00 25.00 H new ATOM 0 HD22 LEU A 3 2.793 3.025 6.371 1.00 25.00 H new ATOM 0 HD23 LEU A 3 2.420 1.285 6.345 1.00 25.00 H new ATOM 48 N SER A 4 5.660 -0.788 3.090 1.00 25.00 N ATOM 49 CA SER A 4 6.163 -2.134 3.369 1.00 25.00 C ATOM 50 C SER A 4 7.680 -2.260 3.188 1.00 25.00 C ATOM 51 O SER A 4 8.318 -3.078 3.851 1.00 25.00 O ATOM 52 CB SER A 4 5.452 -3.159 2.486 1.00 25.00 C ATOM 53 OG SER A 4 5.538 -4.458 3.056 1.00 25.00 O ATOM 0 H SER A 4 4.971 -0.742 2.340 1.00 25.00 H new ATOM 0 HA SER A 4 5.949 -2.332 4.419 1.00 25.00 H new ATOM 0 HB2 SER A 4 4.406 -2.878 2.364 1.00 25.00 H new ATOM 0 HB3 SER A 4 5.899 -3.162 1.492 1.00 25.00 H new ATOM 0 HG SER A 4 6.119 -4.431 3.845 1.00 25.00 H new ATOM 59 N SER A 5 8.267 -1.431 2.332 1.00 25.00 N ATOM 60 CA SER A 5 9.716 -1.461 2.122 1.00 25.00 C ATOM 61 C SER A 5 10.448 -1.007 3.384 1.00 25.00 C ATOM 62 O SER A 5 11.416 -1.630 3.812 1.00 25.00 O ATOM 63 CB SER A 5 10.100 -0.554 0.947 1.00 25.00 C ATOM 64 OG SER A 5 11.500 -0.575 0.717 1.00 25.00 O ATOM 0 H SER A 5 7.771 -0.735 1.776 1.00 25.00 H new ATOM 0 HA SER A 5 10.009 -2.486 1.893 1.00 25.00 H new ATOM 0 HB2 SER A 5 9.576 -0.879 0.048 1.00 25.00 H new ATOM 0 HB3 SER A 5 9.778 0.467 1.152 1.00 25.00 H new ATOM 0 HG SER A 5 11.716 0.011 -0.038 1.00 25.00 H new ATOM 70 N LEU A 6 9.965 0.061 4.002 1.00 25.00 N ATOM 71 CA LEU A 6 10.550 0.558 5.243 1.00 25.00 C ATOM 72 C LEU A 6 10.149 -0.359 6.392 1.00 25.00 C ATOM 73 O LEU A 6 10.940 -0.655 7.284 1.00 25.00 O ATOM 74 CB LEU A 6 10.039 1.979 5.512 1.00 25.00 C ATOM 75 CG LEU A 6 10.534 2.637 6.808 1.00 25.00 C ATOM 76 CD1 LEU A 6 12.059 2.802 6.826 1.00 25.00 C ATOM 77 CD2 LEU A 6 9.864 3.995 6.975 1.00 25.00 C ATOM 0 H LEU A 6 9.169 0.602 3.665 1.00 25.00 H new ATOM 0 HA LEU A 6 11.636 0.575 5.157 1.00 25.00 H new ATOM 0 HB2 LEU A 6 10.327 2.612 4.673 1.00 25.00 H new ATOM 0 HB3 LEU A 6 8.949 1.954 5.533 1.00 25.00 H new ATOM 0 HG LEU A 6 10.268 1.982 7.638 1.00 25.00 H new ATOM 0 HD11 LEU A 6 12.363 3.272 7.761 1.00 25.00 H new ATOM 0 HD12 LEU A 6 12.532 1.824 6.740 1.00 25.00 H new ATOM 0 HD13 LEU A 6 12.367 3.428 5.989 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.215 4.463 7.895 1.00 25.00 H new ATOM 0 HD22 LEU A 6 10.114 4.631 6.126 1.00 25.00 H new ATOM 0 HD23 LEU A 6 8.783 3.864 7.024 1.00 25.00 H new ATOM 89 N TRP A 7 8.911 -0.819 6.345 1.00 25.00 N ATOM 90 CA TRP A 7 8.349 -1.656 7.391 1.00 25.00 C ATOM 91 C TRP A 7 9.147 -2.932 7.603 1.00 25.00 C ATOM 92 O TRP A 7 9.454 -3.285 8.722 1.00 25.00 O ATOM 93 CB TRP A 7 6.903 -2.003 7.045 1.00 25.00 C ATOM 94 CG TRP A 7 6.154 -2.554 8.188 1.00 25.00 C ATOM 95 CD1 TRP A 7 5.330 -1.882 9.022 1.00 25.00 C ATOM 96 CD2 TRP A 7 6.152 -3.915 8.657 1.00 25.00 C ATOM 97 NE1 TRP A 7 4.811 -2.696 9.978 1.00 25.00 N ATOM 98 CE2 TRP A 7 5.304 -3.961 9.801 1.00 25.00 C ATOM 99 CE3 TRP A 7 6.786 -5.101 8.234 1.00 25.00 C ATOM 100 CZ2 TRP A 7 5.091 -5.150 10.529 1.00 25.00 C ATOM 101 CZ3 TRP A 7 6.579 -6.289 8.969 1.00 25.00 C ATOM 102 CH2 TRP A 7 5.740 -6.300 10.104 1.00 25.00 C ATOM 0 H TRP A 7 8.266 -0.623 5.580 1.00 25.00 H new ATOM 0 HA TRP A 7 8.390 -1.090 8.322 1.00 25.00 H new ATOM 0 HB2 TRP A 7 6.397 -1.108 6.684 1.00 25.00 H new ATOM 0 HB3 TRP A 7 6.894 -2.726 6.229 1.00 25.00 H new ATOM 0 HD1 TRP A 7 5.111 -0.828 8.939 1.00 25.00 H new ATOM 0 HE1 TRP A 7 4.160 -2.411 10.709 1.00 25.00 H new ATOM 0 HE3 TRP A 7 7.421 -5.101 7.360 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 4.442 -5.165 11.392 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 7.069 -7.200 8.659 1.00 25.00 H new ATOM 0 HH2 TRP A 7 5.601 -7.220 10.652 1.00 25.00 H new ATOM 113 N LYS A 8 9.515 -3.627 6.537 1.00 25.00 N ATOM 114 CA LYS A 8 10.265 -4.876 6.705 1.00 25.00 C ATOM 115 C LYS A 8 11.674 -4.630 7.238 1.00 25.00 C ATOM 116 O LYS A 8 12.246 -5.487 7.897 1.00 25.00 O ATOM 117 CB LYS A 8 10.296 -5.681 5.411 1.00 25.00 C ATOM 118 CG LYS A 8 8.932 -6.282 5.057 1.00 25.00 C ATOM 119 CD LYS A 8 9.089 -7.346 3.971 1.00 25.00 C ATOM 120 CE LYS A 8 7.742 -7.902 3.511 1.00 25.00 C ATOM 121 NZ LYS A 8 7.010 -6.938 2.617 1.00 25.00 N ATOM 0 H LYS A 8 9.317 -3.364 5.572 1.00 25.00 H new ATOM 0 HA LYS A 8 9.738 -5.467 7.454 1.00 25.00 H new ATOM 0 HB2 LYS A 8 10.628 -5.038 4.596 1.00 25.00 H new ATOM 0 HB3 LYS A 8 11.029 -6.483 5.504 1.00 25.00 H new ATOM 0 HG2 LYS A 8 8.479 -6.723 5.945 1.00 25.00 H new ATOM 0 HG3 LYS A 8 8.259 -5.497 4.712 1.00 25.00 H new ATOM 0 HD2 LYS A 8 9.614 -6.917 3.117 1.00 25.00 H new ATOM 0 HD3 LYS A 8 9.707 -8.161 4.349 1.00 25.00 H new ATOM 0 HE2 LYS A 8 7.900 -8.841 2.980 1.00 25.00 H new ATOM 0 HE3 LYS A 8 7.126 -8.128 4.382 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 6.318 -7.457 2.040 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 6.516 -6.232 3.199 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 7.690 -6.458 1.993 1.00 25.00 H new ATOM 135 N LYS A 9 12.224 -3.450 6.988 1.00 25.00 N ATOM 136 CA LYS A 9 13.530 -3.098 7.554 1.00 25.00 C ATOM 137 C LYS A 9 13.396 -2.888 9.064 1.00 25.00 C ATOM 138 O LYS A 9 14.166 -3.444 9.838 1.00 25.00 O ATOM 139 CB LYS A 9 14.092 -1.842 6.881 1.00 25.00 C ATOM 140 CG LYS A 9 14.369 -2.038 5.394 1.00 25.00 C ATOM 141 CD LYS A 9 14.689 -0.720 4.704 1.00 25.00 C ATOM 142 CE LYS A 9 14.796 -0.925 3.194 1.00 25.00 C ATOM 143 NZ LYS A 9 15.071 0.363 2.471 1.00 25.00 N ATOM 0 H LYS A 9 11.799 -2.727 6.407 1.00 25.00 H new ATOM 0 HA LYS A 9 14.227 -3.916 7.370 1.00 25.00 H new ATOM 0 HB2 LYS A 9 13.386 -1.021 7.009 1.00 25.00 H new ATOM 0 HB3 LYS A 9 15.015 -1.550 7.382 1.00 25.00 H new ATOM 0 HG2 LYS A 9 15.203 -2.728 5.267 1.00 25.00 H new ATOM 0 HG3 LYS A 9 13.501 -2.496 4.919 1.00 25.00 H new ATOM 0 HD2 LYS A 9 13.912 0.012 4.924 1.00 25.00 H new ATOM 0 HD3 LYS A 9 15.625 -0.317 5.091 1.00 25.00 H new ATOM 0 HE2 LYS A 9 15.592 -1.638 2.980 1.00 25.00 H new ATOM 0 HE3 LYS A 9 13.869 -1.360 2.820 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 15.136 0.180 1.449 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 14.299 1.035 2.654 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 15.968 0.766 2.809 1.00 25.00 H new ATOM 157 N LEU A 10 12.399 -2.117 9.482 1.00 25.00 N ATOM 158 CA LEU A 10 12.189 -1.855 10.914 1.00 25.00 C ATOM 159 C LEU A 10 11.690 -3.107 11.644 1.00 25.00 C ATOM 160 O LEU A 10 11.920 -3.266 12.834 1.00 25.00 O ATOM 161 CB LEU A 10 11.280 -0.630 11.141 1.00 25.00 C ATOM 162 CG LEU A 10 9.751 -0.756 11.032 1.00 25.00 C ATOM 163 CD1 LEU A 10 9.114 -1.069 12.383 1.00 25.00 C ATOM 164 CD2 LEU A 10 9.167 0.548 10.487 1.00 25.00 C ATOM 0 H LEU A 10 11.726 -1.664 8.863 1.00 25.00 H new ATOM 0 HA LEU A 10 13.155 -1.604 11.352 1.00 25.00 H new ATOM 0 HB2 LEU A 10 11.500 -0.248 12.138 1.00 25.00 H new ATOM 0 HB3 LEU A 10 11.590 0.136 10.430 1.00 25.00 H new ATOM 0 HG LEU A 10 9.531 -1.581 10.354 1.00 25.00 H new ATOM 0 HD11 LEU A 10 8.033 -1.150 12.266 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.510 -2.011 12.762 1.00 25.00 H new ATOM 0 HD13 LEU A 10 9.343 -0.269 13.087 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.083 0.457 10.410 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.416 1.368 11.161 1.00 25.00 H new ATOM 0 HD23 LEU A 10 9.585 0.750 9.501 1.00 25.00 H new ATOM 176 N LYS A 11 11.044 -4.014 10.918 1.00 25.00 N ATOM 177 CA LYS A 11 10.595 -5.305 11.463 1.00 25.00 C ATOM 178 C LYS A 11 11.733 -6.088 12.115 1.00 25.00 C ATOM 179 O LYS A 11 11.508 -6.873 13.012 1.00 25.00 O ATOM 180 CB LYS A 11 9.933 -6.146 10.364 1.00 25.00 C ATOM 181 CG LYS A 11 9.381 -7.496 10.837 1.00 25.00 C ATOM 182 CD LYS A 11 10.262 -8.635 10.340 1.00 25.00 C ATOM 183 CE LYS A 11 10.134 -9.868 11.217 1.00 25.00 C ATOM 184 NZ LYS A 11 11.081 -10.926 10.733 1.00 25.00 N ATOM 0 H LYS A 11 10.813 -3.881 9.933 1.00 25.00 H new ATOM 0 HA LYS A 11 9.864 -5.088 12.242 1.00 25.00 H new ATOM 0 HB2 LYS A 11 9.119 -5.570 9.925 1.00 25.00 H new ATOM 0 HB3 LYS A 11 10.661 -6.323 9.573 1.00 25.00 H new ATOM 0 HG2 LYS A 11 9.332 -7.514 11.926 1.00 25.00 H new ATOM 0 HG3 LYS A 11 8.363 -7.628 10.470 1.00 25.00 H new ATOM 0 HD2 LYS A 11 9.988 -8.887 9.316 1.00 25.00 H new ATOM 0 HD3 LYS A 11 11.302 -8.309 10.320 1.00 25.00 H new ATOM 0 HE2 LYS A 11 10.354 -9.614 12.254 1.00 25.00 H new ATOM 0 HE3 LYS A 11 9.110 -10.241 11.191 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 10.994 -11.771 11.333 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 10.851 -11.175 9.750 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 12.056 -10.567 10.780 1.00 25.00 H new ATOM 198 N LYS A 12 12.963 -5.866 11.696 1.00 25.00 N ATOM 199 CA LYS A 12 14.092 -6.536 12.347 1.00 25.00 C ATOM 200 C LYS A 12 14.206 -6.151 13.828 1.00 25.00 C ATOM 201 O LYS A 12 14.643 -6.952 14.632 1.00 25.00 O ATOM 202 CB LYS A 12 15.393 -6.301 11.575 1.00 25.00 C ATOM 203 CG LYS A 12 15.330 -6.803 10.110 1.00 25.00 C ATOM 204 CD LYS A 12 14.892 -8.284 10.017 1.00 25.00 C ATOM 205 CE LYS A 12 14.892 -8.802 8.592 1.00 25.00 C ATOM 206 NZ LYS A 12 16.262 -9.188 8.143 1.00 25.00 N ATOM 0 H LYS A 12 13.212 -5.244 10.927 1.00 25.00 H new ATOM 0 HA LYS A 12 13.901 -7.609 12.326 1.00 25.00 H new ATOM 0 HB2 LYS A 12 15.623 -5.236 11.578 1.00 25.00 H new ATOM 0 HB3 LYS A 12 16.211 -6.805 12.091 1.00 25.00 H new ATOM 0 HG2 LYS A 12 14.633 -6.184 9.545 1.00 25.00 H new ATOM 0 HG3 LYS A 12 16.309 -6.686 9.645 1.00 25.00 H new ATOM 0 HD2 LYS A 12 15.561 -8.896 10.622 1.00 25.00 H new ATOM 0 HD3 LYS A 12 13.893 -8.391 10.439 1.00 25.00 H new ATOM 0 HE2 LYS A 12 14.229 -9.664 8.519 1.00 25.00 H new ATOM 0 HE3 LYS A 12 14.494 -8.036 7.927 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 16.221 -9.537 7.164 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 16.889 -8.359 8.189 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 16.632 -9.937 8.762 1.00 25.00 H new ATOM 220 N ILE A 13 13.791 -4.942 14.181 1.00 25.00 N ATOM 221 CA ILE A 13 13.748 -4.515 15.583 1.00 25.00 C ATOM 222 C ILE A 13 12.579 -5.228 16.292 1.00 25.00 C ATOM 223 O ILE A 13 12.699 -5.648 17.429 1.00 25.00 O ATOM 224 CB ILE A 13 13.557 -2.966 15.694 1.00 25.00 C ATOM 225 CG1 ILE A 13 14.676 -2.233 14.919 1.00 25.00 C ATOM 226 CG2 ILE A 13 13.550 -2.521 17.176 1.00 25.00 C ATOM 227 CD1 ILE A 13 14.429 -0.726 14.723 1.00 25.00 C ATOM 0 H ILE A 13 13.477 -4.234 13.517 1.00 25.00 H new ATOM 0 HA ILE A 13 14.694 -4.778 16.056 1.00 25.00 H new ATOM 0 HB ILE A 13 12.595 -2.705 15.253 1.00 25.00 H new ATOM 0 HG12 ILE A 13 15.618 -2.369 15.450 1.00 25.00 H new ATOM 0 HG13 ILE A 13 14.791 -2.701 13.941 1.00 25.00 H new ATOM 0 HG21 ILE A 13 13.416 -1.441 17.231 1.00 25.00 H new ATOM 0 HG22 ILE A 13 12.732 -3.015 17.700 1.00 25.00 H new ATOM 0 HG23 ILE A 13 14.497 -2.793 17.642 1.00 25.00 H new ATOM 0 HD11 ILE A 13 15.261 -0.290 14.171 1.00 25.00 H new ATOM 0 HD12 ILE A 13 13.505 -0.578 14.164 1.00 25.00 H new ATOM 0 HD13 ILE A 13 14.346 -0.241 15.696 1.00 25.00 H new ATOM 239 N ILE A 14 11.469 -5.392 15.583 1.00 25.00 N ATOM 240 CA ILE A 14 10.279 -6.099 16.103 1.00 25.00 C ATOM 241 C ILE A 14 10.637 -7.564 16.391 1.00 25.00 C ATOM 242 O ILE A 14 10.108 -8.190 17.299 1.00 25.00 O ATOM 243 CB ILE A 14 9.104 -6.022 15.045 1.00 25.00 C ATOM 244 CG1 ILE A 14 8.721 -4.547 14.824 1.00 25.00 C ATOM 245 CG2 ILE A 14 7.865 -6.856 15.469 1.00 25.00 C ATOM 246 CD1 ILE A 14 7.570 -4.314 13.813 1.00 25.00 C ATOM 0 H ILE A 14 11.357 -5.043 14.631 1.00 25.00 H new ATOM 0 HA ILE A 14 9.951 -5.624 17.028 1.00 25.00 H new ATOM 0 HB ILE A 14 9.460 -6.457 14.111 1.00 25.00 H new ATOM 0 HG12 ILE A 14 8.436 -4.114 15.783 1.00 25.00 H new ATOM 0 HG13 ILE A 14 9.602 -4.006 14.479 1.00 25.00 H new ATOM 0 HG21 ILE A 14 7.089 -6.768 14.708 1.00 25.00 H new ATOM 0 HG22 ILE A 14 8.150 -7.902 15.577 1.00 25.00 H new ATOM 0 HG23 ILE A 14 7.484 -6.484 16.420 1.00 25.00 H new ATOM 0 HD11 ILE A 14 7.373 -3.245 13.725 1.00 25.00 H new ATOM 0 HD12 ILE A 14 7.855 -4.712 12.839 1.00 25.00 H new ATOM 0 HD13 ILE A 14 6.671 -4.821 14.163 1.00 25.00 H new ATOM 258 N ALA A 15 11.558 -8.087 15.600 1.00 25.00 N ATOM 259 CA ALA A 15 12.010 -9.473 15.709 1.00 25.00 C ATOM 260 C ALA A 15 12.971 -9.751 16.884 1.00 25.00 C ATOM 261 O ALA A 15 13.487 -10.868 16.994 1.00 25.00 O ATOM 262 CB ALA A 15 12.682 -9.887 14.389 1.00 25.00 C ATOM 0 H ALA A 15 12.020 -7.562 14.857 1.00 25.00 H new ATOM 0 HA ALA A 15 11.118 -10.066 15.913 1.00 25.00 H new ATOM 0 HB1 ALA A 15 13.022 -10.920 14.462 1.00 25.00 H new ATOM 0 HB2 ALA A 15 11.966 -9.798 13.572 1.00 25.00 H new ATOM 0 HB3 ALA A 15 13.535 -9.237 14.196 1.00 25.00 H new ATOM 268 N LYS A 16 13.259 -8.727 17.723 1.00 25.00 N ATOM 269 CA LYS A 16 14.210 -8.831 18.887 1.00 25.00 C ATOM 270 C LYS A 16 13.727 -8.207 20.218 1.00 25.00 C ATOM 271 O LYS A 16 14.083 -8.651 21.289 1.00 25.00 O ATOM 272 CB LYS A 16 15.655 -8.360 18.521 1.00 25.00 C ATOM 273 CG LYS A 16 15.740 -6.844 18.177 1.00 25.00 C ATOM 274 CD LYS A 16 17.198 -6.368 18.014 1.00 25.00 C ATOM 275 CE LYS A 16 17.238 -4.841 17.805 1.00 25.00 C ATOM 276 NZ LYS A 16 18.675 -4.387 17.810 1.00 25.00 N ATOM 0 H LYS A 16 12.845 -7.800 17.623 1.00 25.00 H new ATOM 0 HA LYS A 16 14.236 -9.902 19.090 1.00 25.00 H new ATOM 0 HB2 LYS A 16 16.322 -8.574 19.356 1.00 25.00 H new ATOM 0 HB3 LYS A 16 16.014 -8.939 17.670 1.00 25.00 H new ATOM 0 HG2 LYS A 16 15.191 -6.650 17.256 1.00 25.00 H new ATOM 0 HG3 LYS A 16 15.256 -6.266 18.964 1.00 25.00 H new ATOM 0 HD2 LYS A 16 17.777 -6.637 18.897 1.00 25.00 H new ATOM 0 HD3 LYS A 16 17.660 -6.871 17.165 1.00 25.00 H new ATOM 0 HE2 LYS A 16 16.762 -4.577 16.861 1.00 25.00 H new ATOM 0 HE3 LYS A 16 16.680 -4.337 18.595 1.00 25.00 H new ATOM 0 HZ1 LYS A 16 18.714 -3.357 17.670 1.00 25.00 H new ATOM 0 HZ2 LYS A 16 19.112 -4.629 18.722 1.00 25.00 H new ATOM 0 HZ3 LYS A 16 19.191 -4.861 17.042 1.00 25.00 H new TER 290 LYS A 16 HETATM 291 N NH2 A 101 12.899 -7.056 20.124 1.00 25.00 N