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+ 179:sc= -0.278 (180deg=-0.302) USER MOD Single : A 4 SER OG : rot 180:sc= -0.141 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+ 175:sc= 0 (180deg=-0.0216) 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+ -147:sc= 1.08 (180deg=0.392) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.117 0.899 -1.279 1.00 25.00 N ATOM 2 CA GLY A 1 2.888 -0.251 -0.712 1.00 25.00 C ATOM 3 C GLY A 1 4.302 0.119 -0.333 1.00 25.00 C ATOM 4 O GLY A 1 5.125 -0.658 0.094 1.00 25.00 O ATOM 0 H1 GLY A 1 1.160 0.582 -1.536 1.00 25.00 H new ATOM 0 H2 GLY A 1 2.052 1.657 -0.570 1.00 25.00 H new ATOM 0 H3 GLY A 1 2.602 1.258 -2.126 1.00 25.00 H new ATOM 0 HA2 GLY A 1 2.369 -0.631 0.168 1.00 25.00 H new ATOM 0 HA3 GLY A 1 2.913 -1.060 -1.442 1.00 25.00 H new ATOM 10 N ILE A 2 4.543 1.423 -0.469 1.00 25.00 N ATOM 11 CA ILE A 2 5.839 2.055 -0.195 1.00 25.00 C ATOM 12 C ILE A 2 6.230 1.839 1.268 1.00 25.00 C ATOM 13 O ILE A 2 7.387 1.550 1.586 1.00 25.00 O ATOM 14 CB ILE A 2 5.781 3.594 -0.497 1.00 25.00 C ATOM 15 CG1 ILE A 2 5.307 3.857 -1.949 1.00 25.00 C ATOM 16 CG2 ILE A 2 7.157 4.263 -0.243 1.00 25.00 C ATOM 17 CD1 ILE A 2 6.200 3.264 -3.074 1.00 25.00 C ATOM 0 H ILE A 2 3.831 2.085 -0.778 1.00 25.00 H new ATOM 0 HA ILE A 2 6.585 1.596 -0.843 1.00 25.00 H new ATOM 0 HB ILE A 2 5.056 4.039 0.184 1.00 25.00 H new ATOM 0 HG12 ILE A 2 4.301 3.454 -2.060 1.00 25.00 H new ATOM 0 HG13 ILE A 2 5.237 4.935 -2.098 1.00 25.00 H new ATOM 0 HG21 ILE A 2 7.089 5.329 -0.460 1.00 25.00 H new ATOM 0 HG22 ILE A 2 7.443 4.122 0.799 1.00 25.00 H new ATOM 0 HG23 ILE A 2 7.907 3.808 -0.890 1.00 25.00 H new ATOM 0 HD11 ILE A 2 5.772 3.510 -4.046 1.00 25.00 H new ATOM 0 HD12 ILE A 2 7.203 3.685 -3.002 1.00 25.00 H new ATOM 0 HD13 ILE A 2 6.252 2.181 -2.964 1.00 25.00 H new ATOM 29 N LEU A 3 5.244 1.920 2.154 1.00 25.00 N ATOM 30 CA LEU A 3 5.482 1.716 3.583 1.00 25.00 C ATOM 31 C LEU A 3 6.049 0.333 3.851 1.00 25.00 C ATOM 32 O LEU A 3 6.902 0.181 4.699 1.00 25.00 O ATOM 33 CB LEU A 3 4.174 1.889 4.376 1.00 25.00 C ATOM 34 CG LEU A 3 4.249 1.721 5.915 1.00 25.00 C ATOM 35 CD1 LEU A 3 5.235 2.708 6.551 1.00 25.00 C ATOM 36 CD2 LEU A 3 2.858 1.935 6.504 1.00 25.00 C ATOM 0 H LEU A 3 4.275 2.125 1.912 1.00 25.00 H new ATOM 0 HA LEU A 3 6.207 2.463 3.906 1.00 25.00 H new ATOM 0 HB2 LEU A 3 3.780 2.883 4.164 1.00 25.00 H new ATOM 0 HB3 LEU A 3 3.450 1.170 3.993 1.00 25.00 H new ATOM 0 HG LEU A 3 4.607 0.714 6.132 1.00 25.00 H new ATOM 0 HD11 LEU A 3 5.257 2.556 7.630 1.00 25.00 H new ATOM 0 HD12 LEU A 3 6.231 2.542 6.141 1.00 25.00 H new ATOM 0 HD13 LEU A 3 4.919 3.728 6.335 1.00 25.00 H new ATOM 0 HD21 LEU A 3 2.900 1.819 7.587 1.00 25.00 H new ATOM 0 HD22 LEU A 3 2.510 2.939 6.260 1.00 25.00 H new ATOM 0 HD23 LEU A 3 2.169 1.201 6.087 1.00 25.00 H new ATOM 48 N SER A 4 5.587 -0.670 3.117 1.00 25.00 N ATOM 49 CA SER A 4 5.997 -2.056 3.352 1.00 25.00 C ATOM 50 C SER A 4 7.506 -2.259 3.204 1.00 25.00 C ATOM 51 O SER A 4 8.104 -3.060 3.926 1.00 25.00 O ATOM 52 CB SER A 4 5.253 -2.983 2.385 1.00 25.00 C ATOM 53 OG SER A 4 5.433 -4.350 2.716 1.00 25.00 O ATOM 0 H SER A 4 4.925 -0.553 2.350 1.00 25.00 H new ATOM 0 HA SER A 4 5.741 -2.298 4.383 1.00 25.00 H new ATOM 0 HB2 SER A 4 4.190 -2.744 2.399 1.00 25.00 H new ATOM 0 HB3 SER A 4 5.606 -2.806 1.369 1.00 25.00 H new ATOM 0 HG SER A 4 4.942 -4.909 2.078 1.00 25.00 H new ATOM 59 N SER A 5 8.138 -1.514 2.307 1.00 25.00 N ATOM 60 CA SER A 5 9.581 -1.636 2.109 1.00 25.00 C ATOM 61 C SER A 5 10.344 -1.180 3.352 1.00 25.00 C ATOM 62 O SER A 5 11.266 -1.853 3.814 1.00 25.00 O ATOM 63 CB SER A 5 10.006 -0.803 0.902 1.00 25.00 C ATOM 64 OG SER A 5 9.230 -1.162 -0.229 1.00 25.00 O ATOM 0 H SER A 5 7.682 -0.825 1.709 1.00 25.00 H new ATOM 0 HA SER A 5 9.818 -2.685 1.930 1.00 25.00 H new ATOM 0 HB2 SER A 5 9.880 0.258 1.119 1.00 25.00 H new ATOM 0 HB3 SER A 5 11.064 -0.962 0.694 1.00 25.00 H new ATOM 0 HG SER A 5 9.506 -0.623 -1.000 1.00 25.00 H new ATOM 70 N LEU A 6 9.927 -0.057 3.918 1.00 25.00 N ATOM 71 CA LEU A 6 10.542 0.468 5.134 1.00 25.00 C ATOM 72 C LEU A 6 10.149 -0.403 6.322 1.00 25.00 C ATOM 73 O LEU A 6 10.956 -0.693 7.204 1.00 25.00 O ATOM 74 CB LEU A 6 10.053 1.904 5.364 1.00 25.00 C ATOM 75 CG LEU A 6 10.565 2.599 6.634 1.00 25.00 C ATOM 76 CD1 LEU A 6 12.086 2.777 6.619 1.00 25.00 C ATOM 77 CD2 LEU A 6 9.885 3.958 6.776 1.00 25.00 C ATOM 0 H LEU A 6 9.162 0.512 3.555 1.00 25.00 H new ATOM 0 HA LEU A 6 11.627 0.462 5.029 1.00 25.00 H new ATOM 0 HB2 LEU A 6 10.343 2.507 4.503 1.00 25.00 H new ATOM 0 HB3 LEU A 6 8.963 1.894 5.394 1.00 25.00 H new ATOM 0 HG LEU A 6 10.320 1.965 7.486 1.00 25.00 H new ATOM 0 HD11 LEU A 6 12.403 3.273 7.536 1.00 25.00 H new ATOM 0 HD12 LEU A 6 12.566 1.801 6.549 1.00 25.00 H new ATOM 0 HD13 LEU A 6 12.373 3.384 5.761 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.247 4.453 7.677 1.00 25.00 H new ATOM 0 HD22 LEU A 6 10.116 4.573 5.906 1.00 25.00 H new ATOM 0 HD23 LEU A 6 8.806 3.819 6.846 1.00 25.00 H new ATOM 89 N TRP A 7 8.899 -0.834 6.317 1.00 25.00 N ATOM 90 CA TRP A 7 8.335 -1.628 7.396 1.00 25.00 C ATOM 91 C TRP A 7 9.116 -2.914 7.628 1.00 25.00 C ATOM 92 O TRP A 7 9.393 -3.288 8.756 1.00 25.00 O ATOM 93 CB TRP A 7 6.878 -1.955 7.079 1.00 25.00 C ATOM 94 CG TRP A 7 6.147 -2.505 8.228 1.00 25.00 C ATOM 95 CD1 TRP A 7 5.340 -1.836 9.073 1.00 25.00 C ATOM 96 CD2 TRP A 7 6.142 -3.868 8.686 1.00 25.00 C ATOM 97 NE1 TRP A 7 4.827 -2.651 10.032 1.00 25.00 N ATOM 98 CE2 TRP A 7 5.305 -3.919 9.834 1.00 25.00 C ATOM 99 CE3 TRP A 7 6.763 -5.051 8.244 1.00 25.00 C ATOM 100 CZ2 TRP A 7 5.086 -5.116 10.550 1.00 25.00 C ATOM 101 CZ3 TRP A 7 6.546 -6.246 8.954 1.00 25.00 C ATOM 102 CH2 TRP A 7 5.708 -6.270 10.094 1.00 25.00 C ATOM 0 H TRP A 7 8.243 -0.642 5.560 1.00 25.00 H new ATOM 0 HA TRP A 7 8.396 -1.040 8.311 1.00 25.00 H new ATOM 0 HB2 TRP A 7 6.376 -1.051 6.736 1.00 25.00 H new ATOM 0 HB3 TRP A 7 6.843 -2.671 6.258 1.00 25.00 H new ATOM 0 HD1 TRP A 7 5.126 -0.780 8.998 1.00 25.00 H new ATOM 0 HE1 TRP A 7 4.191 -2.365 10.776 1.00 25.00 H new ATOM 0 HE3 TRP A 7 7.398 -5.042 7.371 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 4.454 -5.133 11.426 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 7.025 -7.156 8.625 1.00 25.00 H new ATOM 0 HH2 TRP A 7 5.550 -7.201 10.618 1.00 25.00 H new ATOM 113 N LYS A 8 9.493 -3.601 6.563 1.00 25.00 N ATOM 114 CA LYS A 8 10.223 -4.860 6.715 1.00 25.00 C ATOM 115 C LYS A 8 11.644 -4.637 7.216 1.00 25.00 C ATOM 116 O LYS A 8 12.208 -5.507 7.872 1.00 25.00 O ATOM 117 CB LYS A 8 10.193 -5.653 5.416 1.00 25.00 C ATOM 118 CG LYS A 8 8.779 -6.143 5.078 1.00 25.00 C ATOM 119 CD LYS A 8 8.768 -6.881 3.748 1.00 25.00 C ATOM 120 CE LYS A 8 7.346 -7.237 3.335 1.00 25.00 C ATOM 121 NZ LYS A 8 7.313 -7.890 1.977 1.00 25.00 N ATOM 0 H LYS A 8 9.313 -3.320 5.599 1.00 25.00 H new ATOM 0 HA LYS A 8 9.719 -5.451 7.479 1.00 25.00 H new ATOM 0 HB2 LYS A 8 10.566 -5.031 4.602 1.00 25.00 H new ATOM 0 HB3 LYS A 8 10.864 -6.508 5.497 1.00 25.00 H new ATOM 0 HG2 LYS A 8 8.419 -6.802 5.868 1.00 25.00 H new ATOM 0 HG3 LYS A 8 8.096 -5.295 5.034 1.00 25.00 H new ATOM 0 HD2 LYS A 8 9.229 -6.261 2.980 1.00 25.00 H new ATOM 0 HD3 LYS A 8 9.366 -7.789 3.826 1.00 25.00 H new ATOM 0 HE2 LYS A 8 6.909 -7.909 4.074 1.00 25.00 H new ATOM 0 HE3 LYS A 8 6.733 -6.336 3.322 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 6.330 -8.120 1.726 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 7.708 -7.239 1.269 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 7.878 -8.763 1.998 1.00 25.00 H new ATOM 135 N LYS A 9 12.210 -3.467 6.955 1.00 25.00 N ATOM 136 CA LYS A 9 13.528 -3.139 7.512 1.00 25.00 C ATOM 137 C LYS A 9 13.407 -2.929 9.017 1.00 25.00 C ATOM 138 O LYS A 9 14.158 -3.522 9.784 1.00 25.00 O ATOM 139 CB LYS A 9 14.123 -1.889 6.846 1.00 25.00 C ATOM 140 CG LYS A 9 14.461 -2.066 5.364 1.00 25.00 C ATOM 141 CD LYS A 9 15.634 -3.022 5.155 1.00 25.00 C ATOM 142 CE LYS A 9 15.960 -3.197 3.683 1.00 25.00 C ATOM 143 NZ LYS A 9 16.519 -1.966 3.058 1.00 25.00 N ATOM 0 H LYS A 9 11.794 -2.739 6.375 1.00 25.00 H new ATOM 0 HA LYS A 9 14.203 -3.972 7.313 1.00 25.00 H new ATOM 0 HB2 LYS A 9 13.417 -1.065 6.950 1.00 25.00 H new ATOM 0 HB3 LYS A 9 15.028 -1.602 7.381 1.00 25.00 H new ATOM 0 HG2 LYS A 9 13.586 -2.444 4.835 1.00 25.00 H new ATOM 0 HG3 LYS A 9 14.702 -1.096 4.929 1.00 25.00 H new ATOM 0 HD2 LYS A 9 16.511 -2.642 5.679 1.00 25.00 H new ATOM 0 HD3 LYS A 9 15.396 -3.991 5.593 1.00 25.00 H new ATOM 0 HE2 LYS A 9 16.675 -4.012 3.570 1.00 25.00 H new ATOM 0 HE3 LYS A 9 15.056 -3.490 3.149 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 16.800 -2.171 2.078 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 15.798 -1.217 3.062 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 17.350 -1.650 3.597 1.00 25.00 H new ATOM 157 N LEU A 10 12.436 -2.135 9.448 1.00 25.00 N ATOM 158 CA LEU A 10 12.231 -1.896 10.884 1.00 25.00 C ATOM 159 C LEU A 10 11.710 -3.148 11.598 1.00 25.00 C ATOM 160 O LEU A 10 11.885 -3.290 12.802 1.00 25.00 O ATOM 161 CB LEU A 10 11.353 -0.657 11.143 1.00 25.00 C ATOM 162 CG LEU A 10 9.909 -0.595 10.620 1.00 25.00 C ATOM 163 CD1 LEU A 10 8.915 -1.330 11.513 1.00 25.00 C ATOM 164 CD2 LEU A 10 9.483 0.868 10.490 1.00 25.00 C ATOM 0 H LEU A 10 11.781 -1.647 8.838 1.00 25.00 H new ATOM 0 HA LEU A 10 13.206 -1.674 11.318 1.00 25.00 H new ATOM 0 HB2 LEU A 10 11.309 -0.515 12.223 1.00 25.00 H new ATOM 0 HB3 LEU A 10 11.881 0.202 10.730 1.00 25.00 H new ATOM 0 HG LEU A 10 9.899 -1.095 9.652 1.00 25.00 H new ATOM 0 HD11 LEU A 10 7.915 -1.248 11.088 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.195 -2.381 11.581 1.00 25.00 H new ATOM 0 HD13 LEU A 10 8.924 -0.887 12.509 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.459 0.917 10.119 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.539 1.351 11.465 1.00 25.00 H new ATOM 0 HD23 LEU A 10 10.146 1.380 9.793 1.00 25.00 H new ATOM 176 N LYS A 11 11.131 -4.086 10.850 1.00 25.00 N ATOM 177 CA LYS A 11 10.703 -5.380 11.409 1.00 25.00 C ATOM 178 C LYS A 11 11.858 -6.080 12.116 1.00 25.00 C ATOM 179 O LYS A 11 11.641 -6.876 13.008 1.00 25.00 O ATOM 180 CB LYS A 11 10.138 -6.319 10.334 1.00 25.00 C ATOM 181 CG LYS A 11 9.316 -7.477 10.927 1.00 25.00 C ATOM 182 CD LYS A 11 9.232 -8.677 9.997 1.00 25.00 C ATOM 183 CE LYS A 11 8.449 -9.798 10.686 1.00 25.00 C ATOM 184 NZ LYS A 11 8.427 -11.073 9.887 1.00 25.00 N ATOM 0 H LYS A 11 10.945 -3.979 9.853 1.00 25.00 H new ATOM 0 HA LYS A 11 9.912 -5.156 12.125 1.00 25.00 H new ATOM 0 HB2 LYS A 11 9.511 -5.746 9.651 1.00 25.00 H new ATOM 0 HB3 LYS A 11 10.960 -6.727 9.746 1.00 25.00 H new ATOM 0 HG2 LYS A 11 9.762 -7.786 11.872 1.00 25.00 H new ATOM 0 HG3 LYS A 11 8.309 -7.125 11.150 1.00 25.00 H new ATOM 0 HD2 LYS A 11 8.742 -8.395 9.065 1.00 25.00 H new ATOM 0 HD3 LYS A 11 10.233 -9.022 9.739 1.00 25.00 H new ATOM 0 HE2 LYS A 11 8.890 -9.995 11.663 1.00 25.00 H new ATOM 0 HE3 LYS A 11 7.425 -9.466 10.859 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 7.884 -11.796 10.401 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 7.981 -10.897 8.964 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 9.401 -11.409 9.743 1.00 25.00 H new ATOM 198 N LYS A 12 13.091 -5.795 11.724 1.00 25.00 N ATOM 199 CA LYS A 12 14.245 -6.388 12.405 1.00 25.00 C ATOM 200 C LYS A 12 14.236 -6.099 13.904 1.00 25.00 C ATOM 201 O LYS A 12 14.625 -6.945 14.684 1.00 25.00 O ATOM 202 CB LYS A 12 15.554 -5.864 11.805 1.00 25.00 C ATOM 203 CG LYS A 12 15.864 -6.372 10.396 1.00 25.00 C ATOM 204 CD LYS A 12 16.273 -7.845 10.405 1.00 25.00 C ATOM 205 CE LYS A 12 16.749 -8.284 9.025 1.00 25.00 C ATOM 206 NZ LYS A 12 17.206 -9.718 9.038 1.00 25.00 N ATOM 0 H LYS A 12 13.322 -5.169 10.953 1.00 25.00 H new ATOM 0 HA LYS A 12 14.175 -7.466 12.260 1.00 25.00 H new ATOM 0 HB2 LYS A 12 15.517 -4.775 11.783 1.00 25.00 H new ATOM 0 HB3 LYS A 12 16.376 -6.141 12.465 1.00 25.00 H new ATOM 0 HG2 LYS A 12 14.988 -6.241 9.761 1.00 25.00 H new ATOM 0 HG3 LYS A 12 16.665 -5.774 9.961 1.00 25.00 H new ATOM 0 HD2 LYS A 12 17.067 -8.002 11.135 1.00 25.00 H new ATOM 0 HD3 LYS A 12 15.428 -8.460 10.716 1.00 25.00 H new ATOM 0 HE2 LYS A 12 15.941 -8.164 8.303 1.00 25.00 H new ATOM 0 HE3 LYS A 12 17.567 -7.642 8.698 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 17.524 -9.990 8.086 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 17.993 -9.826 9.710 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 16.417 -10.331 9.327 1.00 25.00 H new ATOM 220 N ILE A 13 13.768 -4.921 14.289 1.00 25.00 N ATOM 221 CA ILE A 13 13.671 -4.542 15.700 1.00 25.00 C ATOM 222 C ILE A 13 12.492 -5.280 16.345 1.00 25.00 C ATOM 223 O ILE A 13 12.557 -5.709 17.487 1.00 25.00 O ATOM 224 CB ILE A 13 13.453 -2.995 15.839 1.00 25.00 C ATOM 225 CG1 ILE A 13 14.584 -2.228 15.112 1.00 25.00 C ATOM 226 CG2 ILE A 13 13.400 -2.581 17.333 1.00 25.00 C ATOM 227 CD1 ILE A 13 14.321 -0.720 14.944 1.00 25.00 C ATOM 0 H ILE A 13 13.446 -4.202 13.641 1.00 25.00 H new ATOM 0 HA ILE A 13 14.600 -4.814 16.201 1.00 25.00 H new ATOM 0 HB ILE A 13 12.499 -2.739 15.377 1.00 25.00 H new ATOM 0 HG12 ILE A 13 15.513 -2.363 15.666 1.00 25.00 H new ATOM 0 HG13 ILE A 13 14.733 -2.671 14.127 1.00 25.00 H new ATOM 0 HG21 ILE A 13 13.248 -1.504 17.407 1.00 25.00 H new ATOM 0 HG22 ILE A 13 12.576 -3.098 17.825 1.00 25.00 H new ATOM 0 HG23 ILE A 13 14.338 -2.849 17.818 1.00 25.00 H new ATOM 0 HD11 ILE A 13 15.162 -0.260 14.425 1.00 25.00 H new ATOM 0 HD12 ILE A 13 13.411 -0.572 14.363 1.00 25.00 H new ATOM 0 HD13 ILE A 13 14.204 -0.260 15.925 1.00 25.00 H new ATOM 239 N ILE A 14 11.419 -5.430 15.581 1.00 25.00 N ATOM 240 CA ILE A 14 10.190 -6.090 16.056 1.00 25.00 C ATOM 241 C ILE A 14 10.473 -7.568 16.346 1.00 25.00 C ATOM 242 O ILE A 14 9.922 -8.160 17.264 1.00 25.00 O ATOM 243 CB ILE A 14 9.047 -5.963 14.975 1.00 25.00 C ATOM 244 CG1 ILE A 14 8.741 -4.469 14.729 1.00 25.00 C ATOM 245 CG2 ILE A 14 7.756 -6.713 15.409 1.00 25.00 C ATOM 246 CD1 ILE A 14 7.647 -4.187 13.669 1.00 25.00 C ATOM 0 H ILE A 14 11.366 -5.102 14.617 1.00 25.00 H new ATOM 0 HA ILE A 14 9.860 -5.601 16.973 1.00 25.00 H new ATOM 0 HB ILE A 14 9.396 -6.427 14.052 1.00 25.00 H new ATOM 0 HG12 ILE A 14 8.436 -4.017 15.673 1.00 25.00 H new ATOM 0 HG13 ILE A 14 9.661 -3.972 14.420 1.00 25.00 H new ATOM 0 HG21 ILE A 14 6.994 -6.601 14.638 1.00 25.00 H new ATOM 0 HG22 ILE A 14 7.979 -7.771 15.548 1.00 25.00 H new ATOM 0 HG23 ILE A 14 7.389 -6.293 16.346 1.00 25.00 H new ATOM 0 HD11 ILE A 14 7.506 -3.111 13.569 1.00 25.00 H new ATOM 0 HD12 ILE A 14 7.954 -4.603 12.710 1.00 25.00 H new ATOM 0 HD13 ILE A 14 6.710 -4.648 13.981 1.00 25.00 H new ATOM 258 N ALA A 15 11.336 -8.149 15.531 1.00 25.00 N ATOM 259 CA ALA A 15 11.695 -9.561 15.631 1.00 25.00 C ATOM 260 C ALA A 15 12.861 -9.819 16.599 1.00 25.00 C ATOM 261 O ALA A 15 13.353 -10.950 16.687 1.00 25.00 O ATOM 262 CB ALA A 15 12.044 -10.091 14.231 1.00 25.00 C ATOM 0 H ALA A 15 11.812 -7.656 14.776 1.00 25.00 H new ATOM 0 HA ALA A 15 10.833 -10.090 16.038 1.00 25.00 H new ATOM 0 HB1 ALA A 15 12.313 -11.145 14.298 1.00 25.00 H new ATOM 0 HB2 ALA A 15 11.182 -9.978 13.574 1.00 25.00 H new ATOM 0 HB3 ALA A 15 12.885 -9.527 13.827 1.00 25.00 H new ATOM 268 N LYS A 16 13.352 -8.747 17.261 1.00 25.00 N ATOM 269 CA LYS A 16 14.518 -8.794 18.191 1.00 25.00 C ATOM 270 C LYS A 16 14.125 -9.117 19.643 1.00 25.00 C ATOM 271 O LYS A 16 14.681 -9.986 20.284 1.00 25.00 O ATOM 272 CB LYS A 16 15.394 -7.496 18.097 1.00 25.00 C ATOM 273 CG LYS A 16 16.925 -7.774 18.240 1.00 25.00 C ATOM 274 CD LYS A 16 17.388 -7.968 19.728 1.00 25.00 C ATOM 275 CE LYS A 16 18.274 -9.228 19.936 1.00 25.00 C ATOM 276 NZ LYS A 16 17.448 -10.481 19.733 1.00 25.00 N ATOM 0 H LYS A 16 12.951 -7.814 17.168 1.00 25.00 H new ATOM 0 HA LYS A 16 15.133 -9.629 17.856 1.00 25.00 H new ATOM 0 HB2 LYS A 16 15.208 -7.008 17.140 1.00 25.00 H new ATOM 0 HB3 LYS A 16 15.084 -6.799 18.876 1.00 25.00 H new ATOM 0 HG2 LYS A 16 17.179 -8.667 17.669 1.00 25.00 H new ATOM 0 HG3 LYS A 16 17.480 -6.945 17.800 1.00 25.00 H new ATOM 0 HD2 LYS A 16 17.943 -7.085 20.047 1.00 25.00 H new ATOM 0 HD3 LYS A 16 16.509 -8.041 20.368 1.00 25.00 H new ATOM 0 HE2 LYS A 16 19.109 -9.215 19.235 1.00 25.00 H new ATOM 0 HE3 LYS A 16 18.700 -9.222 20.939 1.00 25.00 H new ATOM 0 HZ1 LYS A 16 17.796 -11.232 20.363 1.00 25.00 H new ATOM 0 HZ2 LYS A 16 16.452 -10.279 19.952 1.00 25.00 H new ATOM 0 HZ3 LYS A 16 17.529 -10.794 18.744 1.00 25.00 H new TER 290 LYS A 16 HETATM 291 N NH2 A 101 13.128 -8.289 20.213 1.00 25.00 N