USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=2 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+ 180:sc= -0.163 (180deg=-0.163) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00858 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+ 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 2.265 -0.213 -1.364 1.00 25.00 N ATOM 2 CA GLY A 1 3.364 -1.056 -0.789 1.00 25.00 C ATOM 3 C GLY A 1 4.644 -0.319 -0.437 1.00 25.00 C ATOM 4 O GLY A 1 5.646 -0.868 -0.039 1.00 25.00 O ATOM 0 H1 GLY A 1 1.439 -0.811 -1.568 1.00 25.00 H new ATOM 0 H2 GLY A 1 1.998 0.523 -0.680 1.00 25.00 H new ATOM 0 H3 GLY A 1 2.594 0.234 -2.243 1.00 25.00 H new ATOM 0 HA2 GLY A 1 2.989 -1.545 0.110 1.00 25.00 H new ATOM 0 HA3 GLY A 1 3.605 -1.843 -1.503 1.00 25.00 H new ATOM 10 N ILE A 2 4.574 1.009 -0.572 1.00 25.00 N ATOM 11 CA ILE A 2 5.711 1.899 -0.309 1.00 25.00 C ATOM 12 C ILE A 2 6.143 1.765 1.154 1.00 25.00 C ATOM 13 O ILE A 2 7.330 1.634 1.462 1.00 25.00 O ATOM 14 CB ILE A 2 5.338 3.393 -0.607 1.00 25.00 C ATOM 15 CG1 ILE A 2 4.854 3.540 -2.069 1.00 25.00 C ATOM 16 CG2 ILE A 2 6.557 4.326 -0.349 1.00 25.00 C ATOM 17 CD1 ILE A 2 4.220 4.906 -2.396 1.00 25.00 C ATOM 0 H ILE A 2 3.729 1.498 -0.866 1.00 25.00 H new ATOM 0 HA ILE A 2 6.530 1.609 -0.967 1.00 25.00 H new ATOM 0 HB ILE A 2 4.531 3.687 0.064 1.00 25.00 H new ATOM 0 HG12 ILE A 2 5.700 3.377 -2.737 1.00 25.00 H new ATOM 0 HG13 ILE A 2 4.126 2.756 -2.278 1.00 25.00 H new ATOM 0 HG21 ILE A 2 6.277 5.358 -0.562 1.00 25.00 H new ATOM 0 HG22 ILE A 2 6.866 4.241 0.693 1.00 25.00 H new ATOM 0 HG23 ILE A 2 7.383 4.033 -0.997 1.00 25.00 H new ATOM 0 HD11 ILE A 2 3.909 4.922 -3.441 1.00 25.00 H new ATOM 0 HD12 ILE A 2 3.352 5.067 -1.757 1.00 25.00 H new ATOM 0 HD13 ILE A 2 4.950 5.697 -2.222 1.00 25.00 H new ATOM 29 N LEU A 3 5.166 1.748 2.052 1.00 25.00 N ATOM 30 CA LEU A 3 5.446 1.615 3.480 1.00 25.00 C ATOM 31 C LEU A 3 6.115 0.284 3.776 1.00 25.00 C ATOM 32 O LEU A 3 6.997 0.213 4.616 1.00 25.00 O ATOM 33 CB LEU A 3 4.142 1.720 4.288 1.00 25.00 C ATOM 34 CG LEU A 3 4.259 1.584 5.825 1.00 25.00 C ATOM 35 CD1 LEU A 3 5.155 2.672 6.429 1.00 25.00 C ATOM 36 CD2 LEU A 3 2.867 1.664 6.445 1.00 25.00 C ATOM 0 H LEU A 3 4.176 1.824 1.820 1.00 25.00 H new ATOM 0 HA LEU A 3 6.120 2.421 3.769 1.00 25.00 H new ATOM 0 HB2 LEU A 3 3.682 2.683 4.067 1.00 25.00 H new ATOM 0 HB3 LEU A 3 3.458 0.950 3.930 1.00 25.00 H new ATOM 0 HG LEU A 3 4.717 0.619 6.044 1.00 25.00 H new ATOM 0 HD11 LEU A 3 5.210 2.540 7.510 1.00 25.00 H new ATOM 0 HD12 LEU A 3 6.156 2.597 6.003 1.00 25.00 H new ATOM 0 HD13 LEU A 3 4.737 3.653 6.204 1.00 25.00 H new ATOM 0 HD21 LEU A 3 2.945 1.569 7.528 1.00 25.00 H new ATOM 0 HD22 LEU A 3 2.413 2.623 6.197 1.00 25.00 H new ATOM 0 HD23 LEU A 3 2.247 0.857 6.053 1.00 25.00 H new ATOM 48 N SER A 4 5.708 -0.764 3.076 1.00 25.00 N ATOM 49 CA SER A 4 6.203 -2.113 3.338 1.00 25.00 C ATOM 50 C SER A 4 7.716 -2.249 3.187 1.00 25.00 C ATOM 51 O SER A 4 8.341 -3.055 3.881 1.00 25.00 O ATOM 52 CB SER A 4 5.513 -3.093 2.396 1.00 25.00 C ATOM 53 OG SER A 4 4.119 -2.830 2.361 1.00 25.00 O ATOM 0 H SER A 4 5.031 -0.708 2.315 1.00 25.00 H new ATOM 0 HA SER A 4 5.971 -2.336 4.380 1.00 25.00 H new ATOM 0 HB2 SER A 4 5.934 -3.005 1.394 1.00 25.00 H new ATOM 0 HB3 SER A 4 5.691 -4.116 2.728 1.00 25.00 H new ATOM 0 HG SER A 4 3.682 -3.462 1.753 1.00 25.00 H new ATOM 59 N SER A 5 8.310 -1.453 2.311 1.00 25.00 N ATOM 60 CA SER A 5 9.756 -1.501 2.105 1.00 25.00 C ATOM 61 C SER A 5 10.504 -1.024 3.347 1.00 25.00 C ATOM 62 O SER A 5 11.517 -1.605 3.736 1.00 25.00 O ATOM 63 CB SER A 5 10.131 -0.632 0.905 1.00 25.00 C ATOM 64 OG SER A 5 9.408 -1.052 -0.237 1.00 25.00 O ATOM 0 H SER A 5 7.821 -0.769 1.733 1.00 25.00 H new ATOM 0 HA SER A 5 10.043 -2.535 1.913 1.00 25.00 H new ATOM 0 HB2 SER A 5 9.913 0.414 1.120 1.00 25.00 H new ATOM 0 HB3 SER A 5 11.202 -0.702 0.714 1.00 25.00 H new ATOM 0 HG SER A 5 9.651 -0.491 -1.003 1.00 25.00 H new ATOM 70 N LEU A 6 9.996 0.021 3.986 1.00 25.00 N ATOM 71 CA LEU A 6 10.578 0.516 5.231 1.00 25.00 C ATOM 72 C LEU A 6 10.161 -0.397 6.383 1.00 25.00 C ATOM 73 O LEU A 6 10.948 -0.705 7.275 1.00 25.00 O ATOM 74 CB LEU A 6 10.093 1.946 5.491 1.00 25.00 C ATOM 75 CG LEU A 6 10.612 2.605 6.779 1.00 25.00 C ATOM 76 CD1 LEU A 6 12.142 2.732 6.790 1.00 25.00 C ATOM 77 CD2 LEU A 6 9.978 3.982 6.935 1.00 25.00 C ATOM 0 H LEU A 6 9.182 0.544 3.664 1.00 25.00 H new ATOM 0 HA LEU A 6 11.665 0.519 5.152 1.00 25.00 H new ATOM 0 HB2 LEU A 6 10.384 2.568 4.644 1.00 25.00 H new ATOM 0 HB3 LEU A 6 9.003 1.940 5.522 1.00 25.00 H new ATOM 0 HG LEU A 6 10.333 1.965 7.616 1.00 25.00 H new ATOM 0 HD11 LEU A 6 12.461 3.203 7.720 1.00 25.00 H new ATOM 0 HD12 LEU A 6 12.590 1.741 6.713 1.00 25.00 H new ATOM 0 HD13 LEU A 6 12.463 3.342 5.945 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.345 4.450 7.848 1.00 25.00 H new ATOM 0 HD22 LEU A 6 10.240 4.603 6.078 1.00 25.00 H new ATOM 0 HD23 LEU A 6 8.894 3.879 6.990 1.00 25.00 H new ATOM 89 N TRP A 7 8.913 -0.834 6.341 1.00 25.00 N ATOM 90 CA TRP A 7 8.329 -1.655 7.391 1.00 25.00 C ATOM 91 C TRP A 7 9.103 -2.943 7.619 1.00 25.00 C ATOM 92 O TRP A 7 9.382 -3.300 8.747 1.00 25.00 O ATOM 93 CB TRP A 7 6.878 -1.981 7.040 1.00 25.00 C ATOM 94 CG TRP A 7 6.109 -2.539 8.174 1.00 25.00 C ATOM 95 CD1 TRP A 7 5.281 -1.869 9.006 1.00 25.00 C ATOM 96 CD2 TRP A 7 6.076 -3.907 8.619 1.00 25.00 C ATOM 97 NE1 TRP A 7 4.735 -2.693 9.944 1.00 25.00 N ATOM 98 CE2 TRP A 7 5.205 -3.961 9.745 1.00 25.00 C ATOM 99 CE3 TRP A 7 6.697 -5.094 8.184 1.00 25.00 C ATOM 100 CZ2 TRP A 7 4.950 -5.160 10.440 1.00 25.00 C ATOM 101 CZ3 TRP A 7 6.448 -6.295 8.882 1.00 25.00 C ATOM 102 CH2 TRP A 7 5.576 -6.315 9.998 1.00 25.00 C ATOM 0 H TRP A 7 8.273 -0.629 5.574 1.00 25.00 H new ATOM 0 HA TRP A 7 8.374 -1.081 8.317 1.00 25.00 H new ATOM 0 HB2 TRP A 7 6.385 -1.075 6.688 1.00 25.00 H new ATOM 0 HB3 TRP A 7 6.863 -2.693 6.215 1.00 25.00 H new ATOM 0 HD1 TRP A 7 5.077 -0.811 8.936 1.00 25.00 H new ATOM 0 HE1 TRP A 7 4.082 -2.410 10.675 1.00 25.00 H new ATOM 0 HE3 TRP A 7 7.355 -5.085 7.328 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 4.286 -5.178 11.292 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 6.927 -7.208 8.562 1.00 25.00 H new ATOM 0 HH2 TRP A 7 5.396 -7.247 10.514 1.00 25.00 H new ATOM 113 N LYS A 8 9.481 -3.646 6.563 1.00 25.00 N ATOM 114 CA LYS A 8 10.214 -4.899 6.754 1.00 25.00 C ATOM 115 C LYS A 8 11.614 -4.654 7.305 1.00 25.00 C ATOM 116 O LYS A 8 12.146 -5.495 8.017 1.00 25.00 O ATOM 117 CB LYS A 8 10.280 -5.705 5.459 1.00 25.00 C ATOM 118 CG LYS A 8 8.943 -6.352 5.091 1.00 25.00 C ATOM 119 CD LYS A 8 9.135 -7.350 3.950 1.00 25.00 C ATOM 120 CE LYS A 8 7.810 -7.996 3.543 1.00 25.00 C ATOM 121 NZ LYS A 8 8.008 -8.989 2.421 1.00 25.00 N ATOM 0 H LYS A 8 9.303 -3.387 5.593 1.00 25.00 H new ATOM 0 HA LYS A 8 9.663 -5.483 7.491 1.00 25.00 H new ATOM 0 HB2 LYS A 8 10.598 -5.052 4.646 1.00 25.00 H new ATOM 0 HB3 LYS A 8 11.038 -6.482 5.559 1.00 25.00 H new ATOM 0 HG2 LYS A 8 8.525 -6.859 5.961 1.00 25.00 H new ATOM 0 HG3 LYS A 8 8.228 -5.584 4.795 1.00 25.00 H new ATOM 0 HD2 LYS A 8 9.573 -6.842 3.091 1.00 25.00 H new ATOM 0 HD3 LYS A 8 9.839 -8.123 4.256 1.00 25.00 H new ATOM 0 HE2 LYS A 8 7.368 -8.499 4.403 1.00 25.00 H new ATOM 0 HE3 LYS A 8 7.107 -7.224 3.229 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 7.093 -9.411 2.166 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 8.408 -8.502 1.593 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 8.660 -9.737 2.731 1.00 25.00 H new ATOM 135 N LYS A 9 12.193 -3.493 7.028 1.00 25.00 N ATOM 136 CA LYS A 9 13.502 -3.153 7.600 1.00 25.00 C ATOM 137 C LYS A 9 13.367 -2.897 9.095 1.00 25.00 C ATOM 138 O LYS A 9 14.120 -3.446 9.885 1.00 25.00 O ATOM 139 CB LYS A 9 14.112 -1.926 6.918 1.00 25.00 C ATOM 140 CG LYS A 9 14.507 -2.168 5.472 1.00 25.00 C ATOM 141 CD LYS A 9 15.129 -0.921 4.864 1.00 25.00 C ATOM 142 CE LYS A 9 15.494 -1.155 3.402 1.00 25.00 C ATOM 143 NZ LYS A 9 16.192 0.041 2.807 1.00 25.00 N ATOM 0 H LYS A 9 11.791 -2.778 6.422 1.00 25.00 H new ATOM 0 HA LYS A 9 14.168 -3.999 7.432 1.00 25.00 H new ATOM 0 HB2 LYS A 9 13.396 -1.105 6.958 1.00 25.00 H new ATOM 0 HB3 LYS A 9 14.992 -1.609 7.478 1.00 25.00 H new ATOM 0 HG2 LYS A 9 15.214 -2.996 5.418 1.00 25.00 H new ATOM 0 HG3 LYS A 9 13.630 -2.460 4.895 1.00 25.00 H new ATOM 0 HD2 LYS A 9 14.431 -0.087 4.940 1.00 25.00 H new ATOM 0 HD3 LYS A 9 16.021 -0.643 5.426 1.00 25.00 H new ATOM 0 HE2 LYS A 9 16.139 -2.030 3.323 1.00 25.00 H new ATOM 0 HE3 LYS A 9 14.591 -1.372 2.831 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 16.426 -0.153 1.812 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 15.567 0.870 2.861 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 17.066 0.232 3.337 1.00 25.00 H new ATOM 157 N LEU A 10 12.388 -2.096 9.491 1.00 25.00 N ATOM 158 CA LEU A 10 12.189 -1.808 10.914 1.00 25.00 C ATOM 159 C LEU A 10 11.682 -3.055 11.652 1.00 25.00 C ATOM 160 O LEU A 10 11.892 -3.197 12.851 1.00 25.00 O ATOM 161 CB LEU A 10 11.287 -0.575 11.127 1.00 25.00 C ATOM 162 CG LEU A 10 9.762 -0.689 10.976 1.00 25.00 C ATOM 163 CD1 LEU A 10 9.092 -0.974 12.312 1.00 25.00 C ATOM 164 CD2 LEU A 10 9.202 0.610 10.395 1.00 25.00 C ATOM 0 H LEU A 10 11.727 -1.638 8.864 1.00 25.00 H new ATOM 0 HA LEU A 10 13.154 -1.549 11.350 1.00 25.00 H new ATOM 0 HB2 LEU A 10 11.484 -0.202 12.132 1.00 25.00 H new ATOM 0 HB3 LEU A 10 11.623 0.193 10.431 1.00 25.00 H new ATOM 0 HG LEU A 10 9.552 -1.520 10.303 1.00 25.00 H new ATOM 0 HD11 LEU A 10 8.014 -1.049 12.170 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.471 -1.913 12.716 1.00 25.00 H new ATOM 0 HD13 LEU A 10 9.311 -0.165 13.009 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.120 0.525 10.290 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.437 1.439 11.063 1.00 25.00 H new ATOM 0 HD23 LEU A 10 9.648 0.794 9.418 1.00 25.00 H new ATOM 176 N LYS A 11 11.077 -3.991 10.923 1.00 25.00 N ATOM 177 CA LYS A 11 10.640 -5.264 11.506 1.00 25.00 C ATOM 178 C LYS A 11 11.800 -6.047 12.110 1.00 25.00 C ATOM 179 O LYS A 11 11.590 -6.906 12.943 1.00 25.00 O ATOM 180 CB LYS A 11 9.902 -6.153 10.498 1.00 25.00 C ATOM 181 CG LYS A 11 8.970 -7.152 11.193 1.00 25.00 C ATOM 182 CD LYS A 11 8.983 -8.533 10.575 1.00 25.00 C ATOM 183 CE LYS A 11 8.112 -9.460 11.429 1.00 25.00 C ATOM 184 NZ LYS A 11 8.164 -10.892 10.977 1.00 25.00 N ATOM 0 H LYS A 11 10.877 -3.894 9.927 1.00 25.00 H new ATOM 0 HA LYS A 11 9.944 -4.992 12.300 1.00 25.00 H new ATOM 0 HB2 LYS A 11 9.323 -5.528 9.819 1.00 25.00 H new ATOM 0 HB3 LYS A 11 10.628 -6.695 9.892 1.00 25.00 H new ATOM 0 HG2 LYS A 11 9.255 -7.231 12.242 1.00 25.00 H new ATOM 0 HG3 LYS A 11 7.952 -6.763 11.168 1.00 25.00 H new ATOM 0 HD2 LYS A 11 8.605 -8.494 9.554 1.00 25.00 H new ATOM 0 HD3 LYS A 11 10.003 -8.914 10.523 1.00 25.00 H new ATOM 0 HE2 LYS A 11 8.437 -9.400 12.468 1.00 25.00 H new ATOM 0 HE3 LYS A 11 7.080 -9.112 11.397 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 7.557 -11.472 11.590 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 7.828 -10.958 9.995 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 9.143 -11.238 11.032 1.00 25.00 H new ATOM 198 N LYS A 12 13.027 -5.768 11.695 1.00 25.00 N ATOM 199 CA LYS A 12 14.183 -6.435 12.298 1.00 25.00 C ATOM 200 C LYS A 12 14.224 -6.151 13.805 1.00 25.00 C ATOM 201 O LYS A 12 14.571 -7.018 14.583 1.00 25.00 O ATOM 202 CB LYS A 12 15.476 -5.976 11.606 1.00 25.00 C ATOM 203 CG LYS A 12 16.614 -7.032 11.529 1.00 25.00 C ATOM 204 CD LYS A 12 17.247 -7.394 12.880 1.00 25.00 C ATOM 205 CE LYS A 12 18.514 -8.227 12.671 1.00 25.00 C ATOM 206 NZ LYS A 12 19.084 -8.596 13.993 1.00 25.00 N ATOM 0 H LYS A 12 13.251 -5.099 10.958 1.00 25.00 H new ATOM 0 HA LYS A 12 14.093 -7.512 12.160 1.00 25.00 H new ATOM 0 HB2 LYS A 12 15.230 -5.660 10.592 1.00 25.00 H new ATOM 0 HB3 LYS A 12 15.855 -5.099 12.131 1.00 25.00 H new ATOM 0 HG2 LYS A 12 16.218 -7.940 11.074 1.00 25.00 H new ATOM 0 HG3 LYS A 12 17.394 -6.657 10.866 1.00 25.00 H new ATOM 0 HD2 LYS A 12 17.489 -6.485 13.430 1.00 25.00 H new ATOM 0 HD3 LYS A 12 16.533 -7.953 13.485 1.00 25.00 H new ATOM 0 HE2 LYS A 12 18.282 -9.125 12.099 1.00 25.00 H new ATOM 0 HE3 LYS A 12 19.244 -7.661 12.093 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 19.945 -9.162 13.854 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 19.319 -7.733 14.523 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 18.387 -9.152 14.529 1.00 25.00 H new ATOM 220 N ILE A 13 13.816 -4.956 14.204 1.00 25.00 N ATOM 221 CA ILE A 13 13.759 -4.587 15.621 1.00 25.00 C ATOM 222 C ILE A 13 12.564 -5.286 16.290 1.00 25.00 C ATOM 223 O ILE A 13 12.637 -5.717 17.429 1.00 25.00 O ATOM 224 CB ILE A 13 13.604 -3.034 15.778 1.00 25.00 C ATOM 225 CG1 ILE A 13 14.744 -2.306 15.026 1.00 25.00 C ATOM 226 CG2 ILE A 13 13.597 -2.628 17.275 1.00 25.00 C ATOM 227 CD1 ILE A 13 14.538 -0.790 14.874 1.00 25.00 C ATOM 0 H ILE A 13 13.517 -4.218 13.567 1.00 25.00 H new ATOM 0 HA ILE A 13 14.687 -4.901 16.099 1.00 25.00 H new ATOM 0 HB ILE A 13 12.650 -2.738 15.343 1.00 25.00 H new ATOM 0 HG12 ILE A 13 15.681 -2.482 15.554 1.00 25.00 H new ATOM 0 HG13 ILE A 13 14.849 -2.747 14.035 1.00 25.00 H new ATOM 0 HG21 ILE A 13 13.488 -1.547 17.358 1.00 25.00 H new ATOM 0 HG22 ILE A 13 12.764 -3.116 17.781 1.00 25.00 H new ATOM 0 HG23 ILE A 13 14.534 -2.935 17.740 1.00 25.00 H new ATOM 0 HD11 ILE A 13 15.383 -0.360 14.336 1.00 25.00 H new ATOM 0 HD12 ILE A 13 13.620 -0.602 14.318 1.00 25.00 H new ATOM 0 HD13 ILE A 13 14.465 -0.332 15.860 1.00 25.00 H new ATOM 239 N ILE A 14 11.469 -5.407 15.550 1.00 25.00 N ATOM 240 CA ILE A 14 10.241 -6.063 16.044 1.00 25.00 C ATOM 241 C ILE A 14 10.522 -7.548 16.303 1.00 25.00 C ATOM 242 O ILE A 14 9.962 -8.163 17.203 1.00 25.00 O ATOM 243 CB ILE A 14 9.086 -5.913 14.985 1.00 25.00 C ATOM 244 CG1 ILE A 14 8.745 -4.421 14.805 1.00 25.00 C ATOM 245 CG2 ILE A 14 7.814 -6.720 15.379 1.00 25.00 C ATOM 246 CD1 ILE A 14 7.609 -4.121 13.787 1.00 25.00 C ATOM 0 H ILE A 14 11.396 -5.059 14.594 1.00 25.00 H new ATOM 0 HA ILE A 14 9.930 -5.587 16.974 1.00 25.00 H new ATOM 0 HB ILE A 14 9.441 -6.327 14.041 1.00 25.00 H new ATOM 0 HG12 ILE A 14 8.461 -4.010 15.774 1.00 25.00 H new ATOM 0 HG13 ILE A 14 9.645 -3.895 14.487 1.00 25.00 H new ATOM 0 HG21 ILE A 14 7.046 -6.584 14.617 1.00 25.00 H new ATOM 0 HG22 ILE A 14 8.064 -7.778 15.457 1.00 25.00 H new ATOM 0 HG23 ILE A 14 7.440 -6.364 16.339 1.00 25.00 H new ATOM 0 HD11 ILE A 14 7.444 -3.045 13.732 1.00 25.00 H new ATOM 0 HD12 ILE A 14 7.894 -4.495 12.804 1.00 25.00 H new ATOM 0 HD13 ILE A 14 6.691 -4.612 14.111 1.00 25.00 H new ATOM 258 N ALA A 15 11.400 -8.107 15.488 1.00 25.00 N ATOM 259 CA ALA A 15 11.778 -9.513 15.568 1.00 25.00 C ATOM 260 C ALA A 15 12.867 -9.785 16.623 1.00 25.00 C ATOM 261 O ALA A 15 13.351 -10.916 16.728 1.00 25.00 O ATOM 262 CB ALA A 15 12.259 -9.988 14.187 1.00 25.00 C ATOM 0 H ALA A 15 11.876 -7.596 14.745 1.00 25.00 H new ATOM 0 HA ALA A 15 10.894 -10.069 15.880 1.00 25.00 H new ATOM 0 HB1 ALA A 15 12.543 -11.039 14.242 1.00 25.00 H new ATOM 0 HB2 ALA A 15 11.456 -9.867 13.460 1.00 25.00 H new ATOM 0 HB3 ALA A 15 13.120 -9.395 13.878 1.00 25.00 H new ATOM 268 N LYS A 16 13.275 -8.727 17.361 1.00 25.00 N ATOM 269 CA LYS A 16 14.308 -8.774 18.435 1.00 25.00 C ATOM 270 C LYS A 16 13.690 -8.630 19.844 1.00 25.00 C ATOM 271 O LYS A 16 13.889 -9.442 20.723 1.00 25.00 O ATOM 272 CB LYS A 16 15.444 -7.730 18.194 1.00 25.00 C ATOM 273 CG LYS A 16 16.648 -7.942 19.174 1.00 25.00 C ATOM 274 CD LYS A 16 17.716 -6.814 19.110 1.00 25.00 C ATOM 275 CE LYS A 16 18.589 -6.951 17.835 1.00 25.00 C ATOM 276 NZ LYS A 16 19.724 -5.965 17.865 1.00 25.00 N ATOM 0 H LYS A 16 12.889 -7.792 17.227 1.00 25.00 H new ATOM 0 HA LYS A 16 14.764 -9.763 18.389 1.00 25.00 H new ATOM 0 HB2 LYS A 16 15.795 -7.806 17.165 1.00 25.00 H new ATOM 0 HB3 LYS A 16 15.045 -6.723 18.321 1.00 25.00 H new ATOM 0 HG2 LYS A 16 16.267 -8.011 20.193 1.00 25.00 H new ATOM 0 HG3 LYS A 16 17.126 -8.895 18.947 1.00 25.00 H new ATOM 0 HD2 LYS A 16 17.224 -5.841 19.116 1.00 25.00 H new ATOM 0 HD3 LYS A 16 18.350 -6.857 19.996 1.00 25.00 H new ATOM 0 HE2 LYS A 16 18.982 -7.965 17.764 1.00 25.00 H new ATOM 0 HE3 LYS A 16 17.977 -6.783 16.949 1.00 25.00 H new ATOM 0 HZ1 LYS A 16 20.298 -6.070 17.004 1.00 25.00 H new ATOM 0 HZ2 LYS A 16 19.343 -4.998 17.911 1.00 25.00 H new ATOM 0 HZ3 LYS A 16 20.317 -6.143 18.701 1.00 25.00 H new TER 290 LYS A 16 HETATM 291 N NH2 A 101 12.888 -7.475 20.056 1.00 25.00 N