USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=3 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+ -167:sc= -0.226 (180deg=-0.391) 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+ 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 1.226 -0.104 -1.781 1.00 25.00 N ATOM 2 CA GLY A 1 2.053 0.459 -0.627 1.00 25.00 C ATOM 3 C GLY A 1 2.821 1.731 -1.054 1.00 25.00 C ATOM 4 O GLY A 1 3.306 2.520 -0.296 1.00 25.00 O ATOM 0 H1 GLY A 1 0.559 -0.814 -1.416 1.00 25.00 H new ATOM 0 H2 GLY A 1 0.697 0.666 -2.237 1.00 25.00 H new ATOM 0 H3 GLY A 1 1.858 -0.548 -2.477 1.00 25.00 H new ATOM 0 HA2 GLY A 1 1.398 0.692 0.213 1.00 25.00 H new ATOM 0 HA3 GLY A 1 2.759 -0.296 -0.281 1.00 25.00 H new ATOM 10 N ILE A 2 2.864 1.891 -2.367 1.00 25.00 N ATOM 11 CA ILE A 2 3.479 3.028 -3.028 1.00 25.00 C ATOM 12 C ILE A 2 2.769 4.359 -2.724 1.00 25.00 C ATOM 13 O ILE A 2 3.402 5.376 -2.576 1.00 25.00 O ATOM 14 CB ILE A 2 3.576 2.798 -4.599 1.00 25.00 C ATOM 15 CG1 ILE A 2 2.176 2.823 -5.268 1.00 25.00 C ATOM 16 CG2 ILE A 2 4.337 1.484 -4.870 1.00 25.00 C ATOM 17 CD1 ILE A 2 2.201 2.631 -6.795 1.00 25.00 C ATOM 0 H ILE A 2 2.462 1.216 -3.018 1.00 25.00 H new ATOM 0 HA ILE A 2 4.486 3.105 -2.619 1.00 25.00 H new ATOM 0 HB ILE A 2 4.134 3.618 -5.051 1.00 25.00 H new ATOM 0 HG12 ILE A 2 1.560 2.040 -4.825 1.00 25.00 H new ATOM 0 HG13 ILE A 2 1.694 3.774 -5.041 1.00 25.00 H new ATOM 0 HG21 ILE A 2 4.408 1.319 -5.945 1.00 25.00 H new ATOM 0 HG22 ILE A 2 5.339 1.550 -4.447 1.00 25.00 H new ATOM 0 HG23 ILE A 2 3.803 0.653 -4.410 1.00 25.00 H new ATOM 0 HD11 ILE A 2 1.183 2.662 -7.182 1.00 25.00 H new ATOM 0 HD12 ILE A 2 2.787 3.428 -7.252 1.00 25.00 H new ATOM 0 HD13 ILE A 2 2.651 1.667 -7.033 1.00 25.00 H new ATOM 29 N LEU A 3 1.445 4.367 -2.551 1.00 25.00 N ATOM 30 CA LEU A 3 0.764 5.601 -2.102 1.00 25.00 C ATOM 31 C LEU A 3 1.090 5.840 -0.663 1.00 25.00 C ATOM 32 O LEU A 3 1.248 6.965 -0.205 1.00 25.00 O ATOM 33 CB LEU A 3 -0.732 5.467 -2.275 1.00 25.00 C ATOM 34 CG LEU A 3 -1.556 6.750 -2.043 1.00 25.00 C ATOM 35 CD1 LEU A 3 -1.290 7.876 -3.032 1.00 25.00 C ATOM 36 CD2 LEU A 3 -3.021 6.358 -2.105 1.00 25.00 C ATOM 0 H LEU A 3 0.833 3.566 -2.707 1.00 25.00 H new ATOM 0 HA LEU A 3 1.107 6.443 -2.703 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -0.931 5.109 -3.285 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -1.090 4.700 -1.589 1.00 25.00 H new ATOM 0 HG LEU A 3 -1.261 7.153 -1.074 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -1.917 8.733 -2.785 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -0.241 8.167 -2.979 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -1.522 7.536 -4.041 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -3.641 7.240 -1.945 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -3.242 5.931 -3.083 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -3.233 5.620 -1.331 1.00 25.00 H new ATOM 48 N SER A 4 1.203 4.764 0.114 1.00 25.00 N ATOM 49 CA SER A 4 1.428 4.928 1.535 1.00 25.00 C ATOM 50 C SER A 4 2.820 5.511 1.757 1.00 25.00 C ATOM 51 O SER A 4 3.022 6.302 2.668 1.00 25.00 O ATOM 52 CB SER A 4 1.282 3.559 2.208 1.00 25.00 C ATOM 53 OG SER A 4 1.382 3.731 3.606 1.00 25.00 O ATOM 0 H SER A 4 1.144 3.799 -0.211 1.00 25.00 H new ATOM 0 HA SER A 4 0.701 5.614 1.971 1.00 25.00 H new ATOM 0 HB2 SER A 4 0.322 3.111 1.950 1.00 25.00 H new ATOM 0 HB3 SER A 4 2.057 2.879 1.854 1.00 25.00 H new ATOM 0 HG SER A 4 1.289 2.862 4.050 1.00 25.00 H new ATOM 59 N SER A 5 3.748 5.173 0.858 1.00 25.00 N ATOM 60 CA SER A 5 5.102 5.686 0.921 1.00 25.00 C ATOM 61 C SER A 5 5.152 7.147 0.572 1.00 25.00 C ATOM 62 O SER A 5 5.821 7.942 1.282 1.00 25.00 O ATOM 63 CB SER A 5 6.037 4.959 -0.007 1.00 25.00 C ATOM 64 OG SER A 5 7.376 5.374 0.169 1.00 25.00 O ATOM 0 H SER A 5 3.576 4.541 0.076 1.00 25.00 H new ATOM 0 HA SER A 5 5.425 5.530 1.950 1.00 25.00 H new ATOM 0 HB2 SER A 5 5.963 3.886 0.169 1.00 25.00 H new ATOM 0 HB3 SER A 5 5.734 5.135 -1.039 1.00 25.00 H new ATOM 0 HG SER A 5 7.955 4.880 -0.448 1.00 25.00 H new ATOM 70 N LEU A 6 4.444 7.518 -0.483 1.00 25.00 N ATOM 71 CA LEU A 6 4.367 8.920 -0.905 1.00 25.00 C ATOM 72 C LEU A 6 3.744 9.768 0.149 1.00 25.00 C ATOM 73 O LEU A 6 4.175 10.884 0.414 1.00 25.00 O ATOM 74 CB LEU A 6 3.493 9.008 -2.170 1.00 25.00 C ATOM 75 CG LEU A 6 3.392 10.387 -2.848 1.00 25.00 C ATOM 76 CD1 LEU A 6 4.780 10.813 -3.409 1.00 25.00 C ATOM 77 CD2 LEU A 6 2.352 10.315 -3.995 1.00 25.00 C ATOM 0 H LEU A 6 3.912 6.873 -1.067 1.00 25.00 H new ATOM 0 HA LEU A 6 5.379 9.278 -1.094 1.00 25.00 H new ATOM 0 HB2 LEU A 6 3.880 8.297 -2.901 1.00 25.00 H new ATOM 0 HB3 LEU A 6 2.486 8.682 -1.911 1.00 25.00 H new ATOM 0 HG LEU A 6 3.074 11.129 -2.115 1.00 25.00 H new ATOM 0 HD11 LEU A 6 4.696 11.789 -3.886 1.00 25.00 H new ATOM 0 HD12 LEU A 6 5.501 10.869 -2.593 1.00 25.00 H new ATOM 0 HD13 LEU A 6 5.117 10.079 -4.141 1.00 25.00 H new ATOM 0 HD21 LEU A 6 2.276 11.289 -4.479 1.00 25.00 H new ATOM 0 HD22 LEU A 6 2.667 9.570 -4.726 1.00 25.00 H new ATOM 0 HD23 LEU A 6 1.380 10.035 -3.588 1.00 25.00 H new ATOM 89 N TRP A 7 2.765 9.190 0.834 1.00 25.00 N ATOM 90 CA TRP A 7 2.053 9.894 1.889 1.00 25.00 C ATOM 91 C TRP A 7 2.924 10.140 3.104 1.00 25.00 C ATOM 92 O TRP A 7 2.961 11.235 3.634 1.00 25.00 O ATOM 93 CB TRP A 7 0.766 9.111 2.292 1.00 25.00 C ATOM 94 CG TRP A 7 -0.186 9.914 3.190 1.00 25.00 C ATOM 95 CD1 TRP A 7 -1.254 10.606 2.799 1.00 25.00 C ATOM 96 CD2 TRP A 7 -0.115 10.082 4.611 1.00 25.00 C ATOM 97 NE1 TRP A 7 -1.885 11.205 3.865 1.00 25.00 N ATOM 98 CE2 TRP A 7 -1.212 10.892 5.006 1.00 25.00 C ATOM 99 CE3 TRP A 7 0.748 9.607 5.598 1.00 25.00 C ATOM 100 CZ2 TRP A 7 -1.440 11.236 6.352 1.00 25.00 C ATOM 101 CZ3 TRP A 7 0.548 9.959 6.955 1.00 25.00 C ATOM 102 CH2 TRP A 7 -0.536 10.771 7.331 1.00 25.00 C ATOM 0 H TRP A 7 2.447 8.234 0.676 1.00 25.00 H new ATOM 0 HA TRP A 7 1.770 10.869 1.492 1.00 25.00 H new ATOM 0 HB2 TRP A 7 0.234 8.813 1.388 1.00 25.00 H new ATOM 0 HB3 TRP A 7 1.054 8.196 2.809 1.00 25.00 H new ATOM 0 HD1 TRP A 7 -1.584 10.687 1.774 1.00 25.00 H new ATOM 0 HE1 TRP A 7 -2.720 11.788 3.809 1.00 25.00 H new ATOM 0 HE3 TRP A 7 1.574 8.967 5.326 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 -2.289 11.843 6.630 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 1.234 9.600 7.708 1.00 25.00 H new ATOM 0 HH2 TRP A 7 -0.677 11.039 8.368 1.00 25.00 H new ATOM 113 N LYS A 8 3.662 9.135 3.570 1.00 25.00 N ATOM 114 CA LYS A 8 4.542 9.365 4.746 1.00 25.00 C ATOM 115 C LYS A 8 5.674 10.272 4.392 1.00 25.00 C ATOM 116 O LYS A 8 6.201 10.965 5.247 1.00 25.00 O ATOM 117 CB LYS A 8 5.056 8.085 5.366 1.00 25.00 C ATOM 118 CG LYS A 8 3.989 7.332 6.279 1.00 25.00 C ATOM 119 CD LYS A 8 4.592 6.276 7.197 1.00 25.00 C ATOM 120 CE LYS A 8 3.561 5.772 8.244 1.00 25.00 C ATOM 121 NZ LYS A 8 4.191 4.825 9.266 1.00 25.00 N ATOM 0 H LYS A 8 3.681 8.191 3.184 1.00 25.00 H new ATOM 0 HA LYS A 8 3.923 9.847 5.503 1.00 25.00 H new ATOM 0 HB2 LYS A 8 5.378 7.412 4.571 1.00 25.00 H new ATOM 0 HB3 LYS A 8 5.937 8.313 5.967 1.00 25.00 H new ATOM 0 HG2 LYS A 8 3.462 8.068 6.886 1.00 25.00 H new ATOM 0 HG3 LYS A 8 3.246 6.859 5.637 1.00 25.00 H new ATOM 0 HD2 LYS A 8 4.947 5.435 6.601 1.00 25.00 H new ATOM 0 HD3 LYS A 8 5.459 6.692 7.710 1.00 25.00 H new ATOM 0 HE2 LYS A 8 3.126 6.626 8.763 1.00 25.00 H new ATOM 0 HE3 LYS A 8 2.746 5.261 7.732 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 3.466 4.514 9.944 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 4.584 3.996 8.775 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 4.952 5.319 9.774 1.00 25.00 H new ATOM 135 N LYS A 9 6.030 10.307 3.132 1.00 25.00 N ATOM 136 CA LYS A 9 7.139 11.170 2.722 1.00 25.00 C ATOM 137 C LYS A 9 6.762 12.628 2.992 1.00 25.00 C ATOM 138 O LYS A 9 7.589 13.393 3.469 1.00 25.00 O ATOM 139 CB LYS A 9 7.484 10.924 1.237 1.00 25.00 C ATOM 140 CG LYS A 9 8.629 11.788 0.713 1.00 25.00 C ATOM 141 CD LYS A 9 8.093 12.844 -0.290 1.00 25.00 C ATOM 142 CE LYS A 9 9.260 13.625 -0.945 1.00 25.00 C ATOM 143 NZ LYS A 9 8.788 14.755 -1.884 1.00 25.00 N ATOM 0 H LYS A 9 5.592 9.770 2.383 1.00 25.00 H new ATOM 0 HA LYS A 9 8.033 10.936 3.300 1.00 25.00 H new ATOM 0 HB2 LYS A 9 7.745 9.874 1.105 1.00 25.00 H new ATOM 0 HB3 LYS A 9 6.596 11.110 0.633 1.00 25.00 H new ATOM 0 HG2 LYS A 9 9.127 12.287 1.545 1.00 25.00 H new ATOM 0 HG3 LYS A 9 9.374 11.159 0.226 1.00 25.00 H new ATOM 0 HD2 LYS A 9 7.501 12.351 -1.062 1.00 25.00 H new ATOM 0 HD3 LYS A 9 7.430 13.538 0.226 1.00 25.00 H new ATOM 0 HE2 LYS A 9 9.887 14.051 -0.162 1.00 25.00 H new ATOM 0 HE3 LYS A 9 9.882 12.930 -1.509 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 9.615 15.238 -2.289 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 8.212 14.352 -2.651 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 8.218 15.438 -1.346 1.00 25.00 H new ATOM 157 N LEU A 10 5.502 13.008 2.677 1.00 25.00 N ATOM 158 CA LEU A 10 5.043 14.402 2.895 1.00 25.00 C ATOM 159 C LEU A 10 4.952 14.717 4.374 1.00 25.00 C ATOM 160 O LEU A 10 5.257 15.805 4.815 1.00 25.00 O ATOM 161 CB LEU A 10 3.678 14.707 2.163 1.00 25.00 C ATOM 162 CG LEU A 10 2.310 14.372 2.779 1.00 25.00 C ATOM 163 CD1 LEU A 10 1.645 15.514 3.606 1.00 25.00 C ATOM 164 CD2 LEU A 10 1.371 13.953 1.674 1.00 25.00 C ATOM 0 H LEU A 10 4.798 12.386 2.280 1.00 25.00 H new ATOM 0 HA LEU A 10 5.792 15.057 2.450 1.00 25.00 H new ATOM 0 HB2 LEU A 10 3.670 15.777 1.953 1.00 25.00 H new ATOM 0 HB3 LEU A 10 3.720 14.194 1.202 1.00 25.00 H new ATOM 0 HG LEU A 10 2.499 13.572 3.495 1.00 25.00 H new ATOM 0 HD11 LEU A 10 0.686 15.171 3.994 1.00 25.00 H new ATOM 0 HD12 LEU A 10 2.296 15.788 4.437 1.00 25.00 H new ATOM 0 HD13 LEU A 10 1.488 16.382 2.966 1.00 25.00 H new ATOM 0 HD21 LEU A 10 0.396 13.712 2.097 1.00 25.00 H new ATOM 0 HD22 LEU A 10 1.265 14.768 0.958 1.00 25.00 H new ATOM 0 HD23 LEU A 10 1.773 13.076 1.168 1.00 25.00 H new ATOM 176 N LYS A 11 4.517 13.744 5.167 1.00 25.00 N ATOM 177 CA LYS A 11 4.380 13.902 6.602 1.00 25.00 C ATOM 178 C LYS A 11 5.805 14.130 7.215 1.00 25.00 C ATOM 179 O LYS A 11 5.944 14.890 8.189 1.00 25.00 O ATOM 180 CB LYS A 11 3.676 12.657 7.196 1.00 25.00 C ATOM 181 CG LYS A 11 3.455 12.764 8.758 1.00 25.00 C ATOM 182 CD LYS A 11 2.769 11.544 9.316 1.00 25.00 C ATOM 183 CE LYS A 11 2.645 11.627 10.809 1.00 25.00 C ATOM 184 NZ LYS A 11 1.648 10.621 11.358 1.00 25.00 N ATOM 0 H LYS A 11 4.249 12.821 4.826 1.00 25.00 H new ATOM 0 HA LYS A 11 3.762 14.766 6.844 1.00 25.00 H new ATOM 0 HB2 LYS A 11 2.712 12.522 6.706 1.00 25.00 H new ATOM 0 HB3 LYS A 11 4.271 11.770 6.978 1.00 25.00 H new ATOM 0 HG2 LYS A 11 4.418 12.896 9.252 1.00 25.00 H new ATOM 0 HG3 LYS A 11 2.858 13.649 8.980 1.00 25.00 H new ATOM 0 HD2 LYS A 11 1.779 11.445 8.871 1.00 25.00 H new ATOM 0 HD3 LYS A 11 3.332 10.651 9.044 1.00 25.00 H new ATOM 0 HE2 LYS A 11 3.621 11.454 11.263 1.00 25.00 H new ATOM 0 HE3 LYS A 11 2.336 12.634 11.091 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 1.595 10.714 12.392 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 0.710 10.801 10.945 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 1.955 9.658 11.112 1.00 25.00 H new ATOM 198 N LYS A 12 6.815 13.512 6.646 1.00 25.00 N ATOM 199 CA LYS A 12 8.221 13.700 7.109 1.00 25.00 C ATOM 200 C LYS A 12 8.728 15.150 6.896 1.00 25.00 C ATOM 201 O LYS A 12 9.440 15.631 7.724 1.00 25.00 O ATOM 202 CB LYS A 12 9.159 12.751 6.389 1.00 25.00 C ATOM 203 CG LYS A 12 10.425 12.400 7.192 1.00 25.00 C ATOM 204 CD LYS A 12 11.610 13.319 6.870 1.00 25.00 C ATOM 205 CE LYS A 12 12.275 13.017 5.529 1.00 25.00 C ATOM 206 NZ LYS A 12 13.342 14.014 5.371 1.00 25.00 N ATOM 0 H LYS A 12 6.716 12.870 5.860 1.00 25.00 H new ATOM 0 HA LYS A 12 8.217 13.488 8.178 1.00 25.00 H new ATOM 0 HB2 LYS A 12 8.622 11.832 6.155 1.00 25.00 H new ATOM 0 HB3 LYS A 12 9.454 13.198 5.440 1.00 25.00 H new ATOM 0 HG2 LYS A 12 10.202 12.462 8.257 1.00 25.00 H new ATOM 0 HG3 LYS A 12 10.706 11.367 6.985 1.00 25.00 H new ATOM 0 HD2 LYS A 12 11.267 14.353 6.870 1.00 25.00 H new ATOM 0 HD3 LYS A 12 12.353 13.230 7.662 1.00 25.00 H new ATOM 0 HE2 LYS A 12 12.681 12.006 5.514 1.00 25.00 H new ATOM 0 HE3 LYS A 12 11.555 13.083 4.713 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 13.833 13.856 4.468 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 12.929 14.968 5.378 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 14.020 13.924 6.154 1.00 25.00 H new ATOM 220 N ILE A 13 8.277 15.798 5.841 1.00 25.00 N ATOM 221 CA ILE A 13 8.594 17.190 5.606 1.00 25.00 C ATOM 222 C ILE A 13 8.207 18.112 6.756 1.00 25.00 C ATOM 223 O ILE A 13 8.924 19.056 7.077 1.00 25.00 O ATOM 224 CB ILE A 13 7.883 17.718 4.293 1.00 25.00 C ATOM 225 CG1 ILE A 13 8.256 16.808 3.087 1.00 25.00 C ATOM 226 CG2 ILE A 13 8.253 19.173 3.968 1.00 25.00 C ATOM 227 CD1 ILE A 13 9.718 16.487 2.859 1.00 25.00 C ATOM 0 H ILE A 13 7.684 15.376 5.127 1.00 25.00 H new ATOM 0 HA ILE A 13 9.679 17.218 5.502 1.00 25.00 H new ATOM 0 HB ILE A 13 6.809 17.684 4.475 1.00 25.00 H new ATOM 0 HG12 ILE A 13 7.722 15.865 3.204 1.00 25.00 H new ATOM 0 HG13 ILE A 13 7.874 17.281 2.182 1.00 25.00 H new ATOM 0 HG21 ILE A 13 7.739 19.485 3.059 1.00 25.00 H new ATOM 0 HG22 ILE A 13 7.953 19.818 4.794 1.00 25.00 H new ATOM 0 HG23 ILE A 13 9.330 19.250 3.820 1.00 25.00 H new ATOM 0 HD11 ILE A 13 9.817 15.845 1.984 1.00 25.00 H new ATOM 0 HD12 ILE A 13 10.272 17.411 2.696 1.00 25.00 H new ATOM 0 HD13 ILE A 13 10.118 15.973 3.733 1.00 25.00 H new ATOM 239 N ILE A 14 7.043 17.806 7.368 1.00 25.00 N ATOM 240 CA ILE A 14 6.493 18.587 8.507 1.00 25.00 C ATOM 241 C ILE A 14 7.123 18.138 9.855 1.00 25.00 C ATOM 242 O ILE A 14 7.339 18.935 10.786 1.00 25.00 O ATOM 243 CB ILE A 14 4.926 18.405 8.658 1.00 25.00 C ATOM 244 CG1 ILE A 14 4.211 18.668 7.322 1.00 25.00 C ATOM 245 CG2 ILE A 14 4.324 19.312 9.771 1.00 25.00 C ATOM 246 CD1 ILE A 14 4.344 20.076 6.710 1.00 25.00 C ATOM 0 H ILE A 14 6.458 17.017 7.092 1.00 25.00 H new ATOM 0 HA ILE A 14 6.732 19.627 8.287 1.00 25.00 H new ATOM 0 HB ILE A 14 4.762 17.369 8.955 1.00 25.00 H new ATOM 0 HG12 ILE A 14 4.584 17.948 6.593 1.00 25.00 H new ATOM 0 HG13 ILE A 14 3.150 18.461 7.462 1.00 25.00 H new ATOM 0 HG21 ILE A 14 3.248 19.148 9.832 1.00 25.00 H new ATOM 0 HG22 ILE A 14 4.783 19.067 10.728 1.00 25.00 H new ATOM 0 HG23 ILE A 14 4.518 20.358 9.533 1.00 25.00 H new ATOM 0 HD11 ILE A 14 3.791 20.119 5.772 1.00 25.00 H new ATOM 0 HD12 ILE A 14 3.940 20.814 7.403 1.00 25.00 H new ATOM 0 HD13 ILE A 14 5.395 20.293 6.522 1.00 25.00 H new ATOM 258 N ALA A 15 7.436 16.857 9.897 1.00 25.00 N ATOM 259 CA ALA A 15 8.098 16.231 11.050 1.00 25.00 C ATOM 260 C ALA A 15 9.505 16.835 11.291 1.00 25.00 C ATOM 261 O ALA A 15 9.986 16.929 12.388 1.00 25.00 O ATOM 262 CB ALA A 15 8.253 14.711 10.833 1.00 25.00 C ATOM 0 H ALA A 15 7.242 16.209 9.134 1.00 25.00 H new ATOM 0 HA ALA A 15 7.468 16.422 11.919 1.00 25.00 H new ATOM 0 HB1 ALA A 15 8.745 14.268 11.699 1.00 25.00 H new ATOM 0 HB2 ALA A 15 7.269 14.260 10.705 1.00 25.00 H new ATOM 0 HB3 ALA A 15 8.854 14.530 9.942 1.00 25.00 H new ATOM 268 N LYS A 16 10.210 17.089 10.196 1.00 25.00 N ATOM 269 CA LYS A 16 11.660 17.483 10.138 1.00 25.00 C ATOM 270 C LYS A 16 11.932 18.338 8.903 1.00 25.00 C ATOM 271 O LYS A 16 12.071 19.542 8.988 1.00 25.00 O ATOM 272 CB LYS A 16 12.569 16.205 10.319 1.00 25.00 C ATOM 273 CG LYS A 16 14.053 16.550 10.743 1.00 25.00 C ATOM 274 CD LYS A 16 14.906 15.259 11.049 1.00 25.00 C ATOM 275 CE LYS A 16 16.310 15.607 11.578 1.00 25.00 C ATOM 276 NZ LYS A 16 16.954 14.430 12.177 1.00 25.00 N ATOM 0 H LYS A 16 9.791 17.030 9.268 1.00 25.00 H new ATOM 0 HA LYS A 16 11.927 18.133 10.971 1.00 25.00 H new ATOM 0 HB2 LYS A 16 12.125 15.555 11.073 1.00 25.00 H new ATOM 0 HB3 LYS A 16 12.586 15.644 9.385 1.00 25.00 H new ATOM 0 HG2 LYS A 16 14.533 17.119 9.947 1.00 25.00 H new ATOM 0 HG3 LYS A 16 14.037 17.189 11.626 1.00 25.00 H new ATOM 0 HD2 LYS A 16 14.384 14.645 11.783 1.00 25.00 H new ATOM 0 HD3 LYS A 16 14.998 14.662 10.142 1.00 25.00 H new ATOM 0 HE2 LYS A 16 16.926 15.987 10.763 1.00 25.00 H new ATOM 0 HE3 LYS A 16 16.236 16.402 12.320 1.00 25.00 H new ATOM 0 HZ1 LYS A 16 17.898 14.691 12.526 1.00 25.00 H new ATOM 0 HZ2 LYS A 16 16.376 14.083 12.969 1.00 25.00 H new ATOM 0 HZ3 LYS A 16 17.044 13.681 11.461 1.00 25.00 H new TER 290 LYS A 16 HETATM 291 N NH2 A 101 12.091 17.653 7.673 1.00 25.00 N