USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 258 hydrogens (0 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 SER N :NH3+ -119:sc= 0.0857 (180deg=0) USER MOD Single : A 1 SER OG : rot 107:sc= 1.03 USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 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 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0142) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 11.423 11.152 11.731 1.00 0.00 N ATOM 2 CA SER A 1 12.532 10.568 10.995 1.00 0.00 C ATOM 3 C SER A 1 12.370 9.048 10.924 1.00 0.00 C ATOM 4 O SER A 1 11.670 8.456 11.744 1.00 0.00 O ATOM 5 CB SER A 1 13.872 10.929 11.640 1.00 0.00 C ATOM 6 OG SER A 1 13.934 10.523 13.006 1.00 0.00 O ATOM 0 H1 SER A 1 10.902 11.806 11.112 1.00 0.00 H new ATOM 0 H2 SER A 1 10.785 10.397 12.054 1.00 0.00 H new ATOM 0 H3 SER A 1 11.788 11.672 12.554 1.00 0.00 H new ATOM 0 HA SER A 1 12.524 10.976 9.984 1.00 0.00 H new ATOM 0 HB2 SER A 1 14.681 10.456 11.084 1.00 0.00 H new ATOM 0 HB3 SER A 1 14.028 12.006 11.574 1.00 0.00 H new ATOM 0 HG SER A 1 14.531 9.751 13.091 1.00 0.00 H new ATOM 12 N MET A 2 13.028 8.461 9.936 1.00 0.00 N ATOM 13 CA MET A 2 12.961 7.022 9.744 1.00 0.00 C ATOM 14 C MET A 2 13.814 6.290 10.782 1.00 0.00 C ATOM 15 O MET A 2 13.425 5.232 11.276 1.00 0.00 O ATOM 16 CB MET A 2 13.454 6.671 8.338 1.00 0.00 C ATOM 17 CG MET A 2 12.469 7.159 7.275 1.00 0.00 C ATOM 18 SD MET A 2 13.104 6.803 5.645 1.00 0.00 S ATOM 19 CE MET A 2 11.794 7.486 4.644 1.00 0.00 C ATOM 0 H MET A 2 13.610 8.955 9.260 1.00 0.00 H new ATOM 0 HA MET A 2 11.925 6.706 9.865 1.00 0.00 H new ATOM 0 HB2 MET A 2 14.431 7.123 8.168 1.00 0.00 H new ATOM 0 HB3 MET A 2 13.582 5.592 8.252 1.00 0.00 H new ATOM 0 HG2 MET A 2 11.503 6.673 7.412 1.00 0.00 H new ATOM 0 HG3 MET A 2 12.305 8.231 7.384 1.00 0.00 H new ATOM 0 HE1 MET A 2 12.032 7.347 3.589 1.00 0.00 H new ATOM 0 HE2 MET A 2 10.857 6.978 4.874 1.00 0.00 H new ATOM 0 HE3 MET A 2 11.691 8.550 4.856 1.00 0.00 H new ATOM 29 N TRP A 3 14.962 6.881 11.082 1.00 0.00 N ATOM 30 CA TRP A 3 15.907 6.261 11.995 1.00 0.00 C ATOM 31 C TRP A 3 15.926 7.084 13.285 1.00 0.00 C ATOM 32 O TRP A 3 15.616 8.274 13.271 1.00 0.00 O ATOM 33 CB TRP A 3 17.287 6.127 11.350 1.00 0.00 C ATOM 34 CG TRP A 3 17.249 5.682 9.886 1.00 0.00 C ATOM 35 CD1 TRP A 3 17.306 4.433 9.403 1.00 0.00 C ATOM 36 CD2 TRP A 3 17.143 6.538 8.729 1.00 0.00 C ATOM 37 NE1 TRP A 3 17.244 4.421 8.024 1.00 0.00 N ATOM 38 CE2 TRP A 3 17.142 5.742 7.602 1.00 0.00 C ATOM 39 CE3 TRP A 3 17.052 7.937 8.638 1.00 0.00 C ATOM 40 CZ2 TRP A 3 17.052 6.255 6.302 1.00 0.00 C ATOM 41 CZ3 TRP A 3 16.962 8.434 7.332 1.00 0.00 C ATOM 42 CH2 TRP A 3 16.959 7.647 6.187 1.00 0.00 C ATOM 0 H TRP A 3 15.259 7.783 10.709 1.00 0.00 H new ATOM 0 HA TRP A 3 15.600 5.243 12.236 1.00 0.00 H new ATOM 0 HB2 TRP A 3 17.802 7.086 11.414 1.00 0.00 H new ATOM 0 HB3 TRP A 3 17.876 5.410 11.922 1.00 0.00 H new ATOM 0 HD1 TRP A 3 17.390 3.547 10.016 1.00 0.00 H new ATOM 0 HE1 TRP A 3 17.268 3.596 7.425 1.00 0.00 H new ATOM 0 HE3 TRP A 3 17.051 8.579 9.507 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 17.054 5.611 5.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 16.890 9.504 7.206 1.00 0.00 H new ATOM 0 HH2 TRP A 3 16.885 8.107 5.213 1.00 0.00 H new ATOM 53 N SER A 4 16.295 6.418 14.369 1.00 0.00 N ATOM 54 CA SER A 4 16.416 7.086 15.653 1.00 0.00 C ATOM 55 C SER A 4 17.266 6.242 16.605 1.00 0.00 C ATOM 56 O SER A 4 17.375 5.029 16.435 1.00 0.00 O ATOM 57 CB SER A 4 15.040 7.353 16.266 1.00 0.00 C ATOM 58 OG SER A 4 14.309 6.150 16.483 1.00 0.00 O ATOM 0 H SER A 4 16.514 5.422 14.384 1.00 0.00 H new ATOM 0 HA SER A 4 16.906 8.046 15.494 1.00 0.00 H new ATOM 0 HB2 SER A 4 15.161 7.879 17.213 1.00 0.00 H new ATOM 0 HB3 SER A 4 14.471 8.009 15.607 1.00 0.00 H new ATOM 0 HG SER A 4 13.437 6.363 16.877 1.00 0.00 H new ATOM 64 N GLY A 5 17.846 6.917 17.586 1.00 0.00 N ATOM 65 CA GLY A 5 18.632 6.236 18.601 1.00 0.00 C ATOM 66 C GLY A 5 19.999 5.826 18.053 1.00 0.00 C ATOM 67 O GLY A 5 21.007 6.469 18.341 1.00 0.00 O ATOM 0 H GLY A 5 17.787 7.929 17.700 1.00 0.00 H new ATOM 0 HA2 GLY A 5 18.763 6.890 19.463 1.00 0.00 H new ATOM 0 HA3 GLY A 5 18.096 5.353 18.949 1.00 0.00 H new ATOM 71 N MET A 6 19.991 4.756 17.271 1.00 0.00 N ATOM 72 CA MET A 6 21.221 4.246 16.687 1.00 0.00 C ATOM 73 C MET A 6 21.860 5.284 15.762 1.00 0.00 C ATOM 74 O MET A 6 23.084 5.392 15.697 1.00 0.00 O ATOM 75 CB MET A 6 20.920 2.972 15.895 1.00 0.00 C ATOM 76 CG MET A 6 20.607 1.804 16.833 1.00 0.00 C ATOM 77 SD MET A 6 20.259 0.334 15.882 1.00 0.00 S ATOM 78 CE MET A 6 19.937 -0.821 17.204 1.00 0.00 C ATOM 0 H MET A 6 19.153 4.228 17.028 1.00 0.00 H new ATOM 0 HA MET A 6 21.921 4.026 17.493 1.00 0.00 H new ATOM 0 HB2 MET A 6 20.075 3.145 15.229 1.00 0.00 H new ATOM 0 HB3 MET A 6 21.774 2.720 15.267 1.00 0.00 H new ATOM 0 HG2 MET A 6 21.451 1.625 17.499 1.00 0.00 H new ATOM 0 HG3 MET A 6 19.752 2.051 17.462 1.00 0.00 H new ATOM 0 HE1 MET A 6 19.701 -1.798 16.784 1.00 0.00 H new ATOM 0 HE2 MET A 6 20.819 -0.903 17.839 1.00 0.00 H new ATOM 0 HE3 MET A 6 19.094 -0.468 17.798 1.00 0.00 H new ATOM 88 N TRP A 7 21.003 6.020 15.070 1.00 0.00 N ATOM 89 CA TRP A 7 21.469 7.029 14.134 1.00 0.00 C ATOM 90 C TRP A 7 22.191 8.117 14.933 1.00 0.00 C ATOM 91 O TRP A 7 23.253 8.588 14.528 1.00 0.00 O ATOM 92 CB TRP A 7 20.313 7.573 13.292 1.00 0.00 C ATOM 93 CG TRP A 7 20.744 8.559 12.206 1.00 0.00 C ATOM 94 CD1 TRP A 7 21.953 8.689 11.642 1.00 0.00 C ATOM 95 CD2 TRP A 7 19.915 9.555 11.570 1.00 0.00 C ATOM 96 NE1 TRP A 7 21.963 9.691 10.692 1.00 0.00 N ATOM 97 CE2 TRP A 7 20.685 10.234 10.648 1.00 0.00 C ATOM 98 CE3 TRP A 7 18.560 9.871 11.768 1.00 0.00 C ATOM 99 CZ2 TRP A 7 20.187 11.272 9.851 1.00 0.00 C ATOM 100 CZ3 TRP A 7 18.078 10.911 10.963 1.00 0.00 C ATOM 101 CH2 TRP A 7 18.840 11.605 10.031 1.00 0.00 C ATOM 0 H TRP A 7 19.989 5.938 15.139 1.00 0.00 H new ATOM 0 HA TRP A 7 22.170 6.598 13.420 1.00 0.00 H new ATOM 0 HB2 TRP A 7 19.794 6.737 12.824 1.00 0.00 H new ATOM 0 HB3 TRP A 7 19.597 8.064 13.951 1.00 0.00 H new ATOM 0 HD1 TRP A 7 22.811 8.086 11.898 1.00 0.00 H new ATOM 0 HE1 TRP A 7 22.762 9.979 10.127 1.00 0.00 H new ATOM 0 HE3 TRP A 7 17.939 9.353 12.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 20.810 11.788 9.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 17.042 11.193 11.074 1.00 0.00 H new ATOM 0 HH2 TRP A 7 18.395 12.398 9.448 1.00 0.00 H new ATOM 112 N ARG A 8 21.584 8.485 16.052 1.00 0.00 N ATOM 113 CA ARG A 8 22.105 9.573 16.862 1.00 0.00 C ATOM 114 C ARG A 8 23.427 9.164 17.514 1.00 0.00 C ATOM 115 O ARG A 8 24.329 9.986 17.666 1.00 0.00 O ATOM 116 CB ARG A 8 21.109 9.973 17.952 1.00 0.00 C ATOM 117 CG ARG A 8 19.881 10.658 17.348 1.00 0.00 C ATOM 118 CD ARG A 8 18.910 11.106 18.442 1.00 0.00 C ATOM 119 NE ARG A 8 17.783 11.854 17.842 1.00 0.00 N ATOM 120 CZ ARG A 8 16.778 12.393 18.547 1.00 0.00 C ATOM 121 NH1 ARG A 8 16.741 12.246 19.879 1.00 0.00 N ATOM 122 NH2 ARG A 8 15.812 13.078 17.921 1.00 0.00 N ATOM 0 H ARG A 8 20.737 8.049 16.417 1.00 0.00 H new ATOM 0 HA ARG A 8 22.270 10.427 16.204 1.00 0.00 H new ATOM 0 HB2 ARG A 8 20.799 9.089 18.509 1.00 0.00 H new ATOM 0 HB3 ARG A 8 21.592 10.644 18.662 1.00 0.00 H new ATOM 0 HG2 ARG A 8 20.194 11.520 16.759 1.00 0.00 H new ATOM 0 HG3 ARG A 8 19.376 9.973 16.667 1.00 0.00 H new ATOM 0 HD2 ARG A 8 18.534 10.238 18.984 1.00 0.00 H new ATOM 0 HD3 ARG A 8 19.429 11.734 19.166 1.00 0.00 H new ATOM 0 HE ARG A 8 17.770 11.967 16.828 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.477 11.725 20.355 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.977 12.656 20.416 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.841 13.190 16.908 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.048 13.488 18.458 1.00 0.00 H new ATOM 136 N ARG A 9 23.500 7.893 17.883 1.00 0.00 N ATOM 137 CA ARG A 9 24.715 7.352 18.466 1.00 0.00 C ATOM 138 C ARG A 9 25.819 7.267 17.410 1.00 0.00 C ATOM 139 O ARG A 9 26.997 7.438 17.722 1.00 0.00 O ATOM 140 CB ARG A 9 24.472 5.960 19.053 1.00 0.00 C ATOM 141 CG ARG A 9 23.703 6.049 20.373 1.00 0.00 C ATOM 142 CD ARG A 9 23.464 4.657 20.962 1.00 0.00 C ATOM 143 NE ARG A 9 22.764 4.771 22.261 1.00 0.00 N ATOM 144 CZ ARG A 9 22.461 3.727 23.045 1.00 0.00 C ATOM 145 NH1 ARG A 9 22.779 2.485 22.660 1.00 0.00 N ATOM 146 NH2 ARG A 9 21.838 3.927 24.216 1.00 0.00 N ATOM 0 H ARG A 9 22.737 7.223 17.789 1.00 0.00 H new ATOM 0 HA ARG A 9 25.025 8.023 19.267 1.00 0.00 H new ATOM 0 HB2 ARG A 9 23.911 5.354 18.341 1.00 0.00 H new ATOM 0 HB3 ARG A 9 25.426 5.459 19.217 1.00 0.00 H new ATOM 0 HG2 ARG A 9 24.262 6.658 21.084 1.00 0.00 H new ATOM 0 HG3 ARG A 9 22.748 6.548 20.209 1.00 0.00 H new ATOM 0 HD2 ARG A 9 22.871 4.058 20.271 1.00 0.00 H new ATOM 0 HD3 ARG A 9 24.415 4.141 21.096 1.00 0.00 H new ATOM 0 HE ARG A 9 22.495 5.702 22.579 1.00 0.00 H new ATOM 0 HH11 ARG A 9 23.252 2.333 21.769 1.00 0.00 H new ATOM 0 HH12 ARG A 9 22.548 1.691 23.257 1.00 0.00 H new ATOM 0 HH21 ARG A 9 21.595 4.873 24.509 1.00 0.00 H new ATOM 0 HH22 ARG A 9 21.607 3.133 24.813 1.00 0.00 H new ATOM 160 N LYS A 10 25.399 7.001 16.181 1.00 0.00 N ATOM 161 CA LYS A 10 26.334 6.923 15.072 1.00 0.00 C ATOM 162 C LYS A 10 26.879 8.320 14.770 1.00 0.00 C ATOM 163 O LYS A 10 28.061 8.477 14.468 1.00 0.00 O ATOM 164 CB LYS A 10 25.679 6.246 13.866 1.00 0.00 C ATOM 165 CG LYS A 10 25.785 4.723 13.969 1.00 0.00 C ATOM 166 CD LYS A 10 25.006 4.042 12.842 1.00 0.00 C ATOM 167 CE LYS A 10 25.125 2.518 12.935 1.00 0.00 C ATOM 168 NZ LYS A 10 24.430 1.874 11.798 1.00 0.00 N ATOM 0 H LYS A 10 24.424 6.837 15.930 1.00 0.00 H new ATOM 0 HA LYS A 10 27.187 6.298 15.337 1.00 0.00 H new ATOM 0 HB2 LYS A 10 24.631 6.538 13.805 1.00 0.00 H new ATOM 0 HB3 LYS A 10 26.158 6.586 12.948 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.832 4.424 13.924 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.400 4.392 14.934 1.00 0.00 H new ATOM 0 HD2 LYS A 10 23.957 4.332 12.894 1.00 0.00 H new ATOM 0 HD3 LYS A 10 25.383 4.382 11.877 1.00 0.00 H new ATOM 0 HE2 LYS A 10 26.176 2.229 12.938 1.00 0.00 H new ATOM 0 HE3 LYS A 10 24.696 2.170 13.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 24.520 0.841 11.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 23.424 2.136 11.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 24.857 2.192 10.905 1.00 0.00 H new ATOM 182 N LEU A 11 25.991 9.299 14.863 1.00 0.00 N ATOM 183 CA LEU A 11 26.373 10.681 14.625 1.00 0.00 C ATOM 184 C LEU A 11 27.289 11.155 15.755 1.00 0.00 C ATOM 185 O LEU A 11 28.217 11.928 15.524 1.00 0.00 O ATOM 186 CB LEU A 11 25.132 11.555 14.432 1.00 0.00 C ATOM 187 CG LEU A 11 24.367 11.353 13.122 1.00 0.00 C ATOM 188 CD1 LEU A 11 22.950 11.920 13.223 1.00 0.00 C ATOM 189 CD2 LEU A 11 25.137 11.945 11.940 1.00 0.00 C ATOM 0 H LEU A 11 25.008 9.163 15.100 1.00 0.00 H new ATOM 0 HA LEU A 11 26.940 10.764 13.698 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.449 11.370 15.261 1.00 0.00 H new ATOM 0 HB3 LEU A 11 25.434 12.600 14.496 1.00 0.00 H new ATOM 0 HG LEU A 11 24.275 10.282 12.942 1.00 0.00 H new ATOM 0 HD11 LEU A 11 22.427 11.764 12.279 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.412 11.413 14.024 1.00 0.00 H new ATOM 0 HD13 LEU A 11 23.000 12.987 13.438 1.00 0.00 H new ATOM 0 HD21 LEU A 11 24.571 11.788 11.022 1.00 0.00 H new ATOM 0 HD22 LEU A 11 25.282 13.014 12.099 1.00 0.00 H new ATOM 0 HD23 LEU A 11 26.108 11.456 11.856 1.00 0.00 H new ATOM 201 N LYS A 12 26.996 10.671 16.952 1.00 0.00 N ATOM 202 CA LYS A 12 27.813 10.993 18.111 1.00 0.00 C ATOM 203 C LYS A 12 29.208 10.392 17.928 1.00 0.00 C ATOM 204 O LYS A 12 30.210 11.031 18.249 1.00 0.00 O ATOM 205 CB LYS A 12 27.117 10.550 19.398 1.00 0.00 C ATOM 206 CG LYS A 12 27.898 11.010 20.631 1.00 0.00 C ATOM 207 CD LYS A 12 27.166 10.626 21.919 1.00 0.00 C ATOM 208 CE LYS A 12 27.950 11.081 23.151 1.00 0.00 C ATOM 209 NZ LYS A 12 27.231 10.707 24.390 1.00 0.00 N ATOM 0 H LYS A 12 26.204 10.058 17.146 1.00 0.00 H new ATOM 0 HA LYS A 12 27.939 12.072 18.200 1.00 0.00 H new ATOM 0 HB2 LYS A 12 26.107 10.960 19.429 1.00 0.00 H new ATOM 0 HB3 LYS A 12 27.021 9.464 19.408 1.00 0.00 H new ATOM 0 HG2 LYS A 12 28.891 10.561 20.625 1.00 0.00 H new ATOM 0 HG3 LYS A 12 28.037 12.091 20.596 1.00 0.00 H new ATOM 0 HD2 LYS A 12 26.174 11.079 21.927 1.00 0.00 H new ATOM 0 HD3 LYS A 12 27.024 9.546 21.953 1.00 0.00 H new ATOM 0 HE2 LYS A 12 28.941 10.627 23.147 1.00 0.00 H new ATOM 0 HE3 LYS A 12 28.094 12.161 23.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 27.777 11.023 25.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 26.295 11.161 24.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 27.115 9.674 24.426 1.00 0.00 H new ATOM 223 N LYS A 13 29.230 9.172 17.413 1.00 0.00 N ATOM 224 CA LYS A 13 30.485 8.478 17.183 1.00 0.00 C ATOM 225 C LYS A 13 31.278 9.214 16.101 1.00 0.00 C ATOM 226 O LYS A 13 32.500 9.329 16.192 1.00 0.00 O ATOM 227 CB LYS A 13 30.232 7.003 16.864 1.00 0.00 C ATOM 228 CG LYS A 13 31.550 6.236 16.739 1.00 0.00 C ATOM 229 CD LYS A 13 31.296 4.744 16.513 1.00 0.00 C ATOM 230 CE LYS A 13 32.613 3.977 16.382 1.00 0.00 C ATOM 231 NZ LYS A 13 32.355 2.534 16.172 1.00 0.00 N ATOM 0 H LYS A 13 28.397 8.646 17.148 1.00 0.00 H new ATOM 0 HA LYS A 13 31.095 8.484 18.086 1.00 0.00 H new ATOM 0 HB2 LYS A 13 29.620 6.557 17.648 1.00 0.00 H new ATOM 0 HB3 LYS A 13 29.669 6.920 15.935 1.00 0.00 H new ATOM 0 HG2 LYS A 13 32.132 6.639 15.911 1.00 0.00 H new ATOM 0 HG3 LYS A 13 32.143 6.375 17.643 1.00 0.00 H new ATOM 0 HD2 LYS A 13 30.717 4.340 17.344 1.00 0.00 H new ATOM 0 HD3 LYS A 13 30.699 4.606 15.611 1.00 0.00 H new ATOM 0 HE2 LYS A 13 33.190 4.374 15.547 1.00 0.00 H new ATOM 0 HE3 LYS A 13 33.214 4.118 17.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 33.260 2.029 16.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 31.823 2.155 16.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 31.801 2.403 15.302 1.00 0.00 H new ATOM 245 N LEU A 14 30.552 9.692 15.102 1.00 0.00 N ATOM 246 CA LEU A 14 31.168 10.442 14.020 1.00 0.00 C ATOM 247 C LEU A 14 31.834 11.696 14.590 1.00 0.00 C ATOM 248 O LEU A 14 32.999 11.968 14.306 1.00 0.00 O ATOM 249 CB LEU A 14 30.145 10.736 12.921 1.00 0.00 C ATOM 250 CG LEU A 14 30.702 11.334 11.629 1.00 0.00 C ATOM 251 CD1 LEU A 14 31.566 10.316 10.881 1.00 0.00 C ATOM 252 CD2 LEU A 14 29.578 11.887 10.750 1.00 0.00 C ATOM 0 H LEU A 14 29.542 9.575 15.018 1.00 0.00 H new ATOM 0 HA LEU A 14 31.951 9.851 13.545 1.00 0.00 H new ATOM 0 HB2 LEU A 14 29.629 9.808 12.675 1.00 0.00 H new ATOM 0 HB3 LEU A 14 29.397 11.420 13.322 1.00 0.00 H new ATOM 0 HG LEU A 14 31.347 12.173 11.892 1.00 0.00 H new ATOM 0 HD11 LEU A 14 31.950 10.767 9.966 1.00 0.00 H new ATOM 0 HD12 LEU A 14 32.400 10.012 11.513 1.00 0.00 H new ATOM 0 HD13 LEU A 14 30.964 9.442 10.630 1.00 0.00 H new ATOM 0 HD21 LEU A 14 30.002 12.306 9.838 1.00 0.00 H new ATOM 0 HD22 LEU A 14 28.888 11.083 10.493 1.00 0.00 H new ATOM 0 HD23 LEU A 14 29.042 12.666 11.292 1.00 0.00 H new ATOM 264 N ARG A 15 31.065 12.427 15.385 1.00 0.00 N ATOM 265 CA ARG A 15 31.584 13.613 16.045 1.00 0.00 C ATOM 266 C ARG A 15 32.858 13.273 16.823 1.00 0.00 C ATOM 267 O ARG A 15 33.897 13.898 16.622 1.00 0.00 O ATOM 268 CB ARG A 15 30.552 14.205 17.005 1.00 0.00 C ATOM 269 CG ARG A 15 30.468 15.725 16.852 1.00 0.00 C ATOM 270 CD ARG A 15 29.475 16.323 17.851 1.00 0.00 C ATOM 271 NE ARG A 15 29.318 17.774 17.601 1.00 0.00 N ATOM 272 CZ ARG A 15 28.465 18.296 16.711 1.00 0.00 C ATOM 273 NH1 ARG A 15 27.789 17.490 15.880 1.00 0.00 N ATOM 274 NH2 ARG A 15 28.286 19.622 16.650 1.00 0.00 N ATOM 0 H ARG A 15 30.087 12.220 15.587 1.00 0.00 H new ATOM 0 HA ARG A 15 31.810 14.349 15.274 1.00 0.00 H new ATOM 0 HB2 ARG A 15 29.575 13.762 16.812 1.00 0.00 H new ATOM 0 HB3 ARG A 15 30.819 13.954 18.031 1.00 0.00 H new ATOM 0 HG2 ARG A 15 31.453 16.165 17.006 1.00 0.00 H new ATOM 0 HG3 ARG A 15 30.163 15.975 15.836 1.00 0.00 H new ATOM 0 HD2 ARG A 15 28.510 15.824 17.761 1.00 0.00 H new ATOM 0 HD3 ARG A 15 29.826 16.157 18.869 1.00 0.00 H new ATOM 0 HE ARG A 15 29.897 18.417 18.141 1.00 0.00 H new ATOM 0 HH11 ARG A 15 27.925 16.480 15.926 1.00 0.00 H new ATOM 0 HH12 ARG A 15 27.139 17.887 15.202 1.00 0.00 H new ATOM 0 HH21 ARG A 15 28.800 20.236 17.282 1.00 0.00 H new ATOM 0 HH22 ARG A 15 27.636 20.018 15.971 1.00 0.00 H new ATOM 288 N ASN A 16 32.734 12.282 17.694 1.00 0.00 N ATOM 289 CA ASN A 16 33.833 11.917 18.572 1.00 0.00 C ATOM 290 C ASN A 16 35.068 11.596 17.729 1.00 0.00 C ATOM 291 O ASN A 16 36.172 12.033 18.049 1.00 0.00 O ATOM 292 CB ASN A 16 33.488 10.675 19.398 1.00 0.00 C ATOM 293 CG ASN A 16 34.584 10.378 20.423 1.00 0.00 C ATOM 294 OD1 ASN A 16 35.476 9.577 20.200 1.00 0.00 O ATOM 295 ND2 ASN A 16 34.466 11.065 21.555 1.00 0.00 N ATOM 0 H ASN A 16 31.890 11.721 17.810 1.00 0.00 H new ATOM 0 HA ASN A 16 34.022 12.755 19.242 1.00 0.00 H new ATOM 0 HB2 ASN A 16 32.538 10.826 19.910 1.00 0.00 H new ATOM 0 HB3 ASN A 16 33.361 9.818 18.737 1.00 0.00 H new ATOM 0 HD21 ASN A 16 35.148 10.937 22.303 1.00 0.00 H new ATOM 0 HD22 ASN A 16 33.694 11.720 21.676 1.00 0.00 H new ATOM 302 N ALA A 17 34.840 10.836 16.669 1.00 0.00 N ATOM 303 CA ALA A 17 35.935 10.369 15.833 1.00 0.00 C ATOM 304 C ALA A 17 36.568 11.564 15.118 1.00 0.00 C ATOM 305 O ALA A 17 37.786 11.619 14.952 1.00 0.00 O ATOM 306 CB ALA A 17 35.416 9.311 14.857 1.00 0.00 C ATOM 0 H ALA A 17 33.914 10.531 16.369 1.00 0.00 H new ATOM 0 HA ALA A 17 36.710 9.900 16.439 1.00 0.00 H new ATOM 0 HB1 ALA A 17 36.236 8.961 14.230 1.00 0.00 H new ATOM 0 HB2 ALA A 17 35.003 8.472 15.416 1.00 0.00 H new ATOM 0 HB3 ALA A 17 34.639 9.746 14.228 1.00 0.00 H new ATOM 312 N LEU A 18 35.714 12.491 14.711 1.00 0.00 N ATOM 313 CA LEU A 18 36.173 13.671 13.998 1.00 0.00 C ATOM 314 C LEU A 18 37.049 14.514 14.926 1.00 0.00 C ATOM 315 O LEU A 18 38.084 15.031 14.507 1.00 0.00 O ATOM 316 CB LEU A 18 34.986 14.437 13.410 1.00 0.00 C ATOM 317 CG LEU A 18 35.326 15.722 12.652 1.00 0.00 C ATOM 318 CD1 LEU A 18 36.218 15.428 11.445 1.00 0.00 C ATOM 319 CD2 LEU A 18 34.055 16.478 12.256 1.00 0.00 C ATOM 0 H LEU A 18 34.706 12.449 14.861 1.00 0.00 H new ATOM 0 HA LEU A 18 36.792 13.385 13.147 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.448 13.772 12.734 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.303 14.687 14.221 1.00 0.00 H new ATOM 0 HG LEU A 18 35.892 16.372 13.319 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.444 16.359 10.924 1.00 0.00 H new ATOM 0 HD12 LEU A 18 37.146 14.966 11.782 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.700 14.750 10.767 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.325 17.387 11.719 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.441 15.846 11.614 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.493 16.740 13.153 1.00 0.00 H new ATOM 331 N LYS A 19 36.604 14.624 16.169 1.00 0.00 N ATOM 332 CA LYS A 19 37.323 15.416 17.154 1.00 0.00 C ATOM 333 C LYS A 19 38.647 14.726 17.487 1.00 0.00 C ATOM 334 O LYS A 19 39.647 15.390 17.758 1.00 0.00 O ATOM 335 CB LYS A 19 36.442 15.679 18.376 1.00 0.00 C ATOM 336 CG LYS A 19 35.313 16.654 18.038 1.00 0.00 C ATOM 337 CD LYS A 19 34.348 16.805 19.216 1.00 0.00 C ATOM 338 CE LYS A 19 34.938 17.711 20.298 1.00 0.00 C ATOM 339 NZ LYS A 19 33.974 17.894 21.405 1.00 0.00 N ATOM 0 H LYS A 19 35.755 14.178 16.517 1.00 0.00 H new ATOM 0 HA LYS A 19 37.567 16.398 16.749 1.00 0.00 H new ATOM 0 HB2 LYS A 19 36.021 14.740 18.734 1.00 0.00 H new ATOM 0 HB3 LYS A 19 37.048 16.086 19.185 1.00 0.00 H new ATOM 0 HG2 LYS A 19 35.732 17.626 17.780 1.00 0.00 H new ATOM 0 HG3 LYS A 19 34.770 16.298 17.162 1.00 0.00 H new ATOM 0 HD2 LYS A 19 33.403 17.220 18.865 1.00 0.00 H new ATOM 0 HD3 LYS A 19 34.128 15.824 19.638 1.00 0.00 H new ATOM 0 HE2 LYS A 19 35.861 17.276 20.681 1.00 0.00 H new ATOM 0 HE3 LYS A 19 35.196 18.679 19.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 34.391 18.512 22.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 33.103 18.329 21.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 33.749 16.970 21.825 1.00 0.00 H new ATOM 353 N LYS A 20 38.613 13.402 17.455 1.00 0.00 N ATOM 354 CA LYS A 20 39.813 12.616 17.685 1.00 0.00 C ATOM 355 C LYS A 20 40.841 12.934 16.598 1.00 0.00 C ATOM 356 O LYS A 20 42.033 13.054 16.881 1.00 0.00 O ATOM 357 CB LYS A 20 39.469 11.129 17.790 1.00 0.00 C ATOM 358 CG LYS A 20 40.634 10.337 18.386 1.00 0.00 C ATOM 359 CD LYS A 20 40.305 8.844 18.453 1.00 0.00 C ATOM 360 CE LYS A 20 41.490 8.045 18.999 1.00 0.00 C ATOM 361 NZ LYS A 20 41.145 6.610 19.100 1.00 0.00 N ATOM 0 H LYS A 20 37.773 12.853 17.273 1.00 0.00 H new ATOM 0 HA LYS A 20 40.265 12.882 18.640 1.00 0.00 H new ATOM 0 HB2 LYS A 20 38.582 11.000 18.410 1.00 0.00 H new ATOM 0 HB3 LYS A 20 39.226 10.738 16.802 1.00 0.00 H new ATOM 0 HG2 LYS A 20 41.529 10.489 17.782 1.00 0.00 H new ATOM 0 HG3 LYS A 20 40.857 10.709 19.386 1.00 0.00 H new ATOM 0 HD2 LYS A 20 39.433 8.688 19.089 1.00 0.00 H new ATOM 0 HD3 LYS A 20 40.044 8.481 17.459 1.00 0.00 H new ATOM 0 HE2 LYS A 20 42.354 8.172 18.346 1.00 0.00 H new ATOM 0 HE3 LYS A 20 41.773 8.427 19.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 41.960 6.082 19.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 40.334 6.492 19.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 40.897 6.245 18.158 1.00 0.00 H new ATOM 375 N LYS A 21 40.343 13.062 15.376 1.00 0.00 N ATOM 376 CA LYS A 21 41.212 13.294 14.235 1.00 0.00 C ATOM 377 C LYS A 21 41.783 14.711 14.314 1.00 0.00 C ATOM 378 O LYS A 21 42.975 14.917 14.089 1.00 0.00 O ATOM 379 CB LYS A 21 40.470 13.003 12.929 1.00 0.00 C ATOM 380 CG LYS A 21 40.277 11.498 12.731 1.00 0.00 C ATOM 381 CD LYS A 21 39.373 11.215 11.530 1.00 0.00 C ATOM 382 CE LYS A 21 39.205 9.709 11.313 1.00 0.00 C ATOM 383 NZ LYS A 21 38.366 9.447 10.123 1.00 0.00 N ATOM 0 H LYS A 21 39.349 13.009 15.152 1.00 0.00 H new ATOM 0 HA LYS A 21 42.058 12.607 14.255 1.00 0.00 H new ATOM 0 HB2 LYS A 21 39.500 13.499 12.940 1.00 0.00 H new ATOM 0 HB3 LYS A 21 41.030 13.415 12.089 1.00 0.00 H new ATOM 0 HG2 LYS A 21 41.245 11.020 12.583 1.00 0.00 H new ATOM 0 HG3 LYS A 21 39.841 11.062 13.630 1.00 0.00 H new ATOM 0 HD2 LYS A 21 38.397 11.674 11.688 1.00 0.00 H new ATOM 0 HD3 LYS A 21 39.798 11.670 10.635 1.00 0.00 H new ATOM 0 HE2 LYS A 21 40.182 9.243 11.186 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.748 9.257 12.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 38.262 8.421 9.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.428 9.875 10.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 38.817 9.861 9.282 1.00 0.00 H new ATOM 397 N LEU A 22 40.908 15.651 14.636 1.00 0.00 N ATOM 398 CA LEU A 22 41.282 17.055 14.638 1.00 0.00 C ATOM 399 C LEU A 22 42.280 17.309 15.770 1.00 0.00 C ATOM 400 O LEU A 22 43.223 18.083 15.608 1.00 0.00 O ATOM 401 CB LEU A 22 40.037 17.942 14.704 1.00 0.00 C ATOM 402 CG LEU A 22 39.150 17.946 13.458 1.00 0.00 C ATOM 403 CD1 LEU A 22 37.774 18.537 13.767 1.00 0.00 C ATOM 404 CD2 LEU A 22 39.837 18.669 12.297 1.00 0.00 C ATOM 0 H LEU A 22 39.939 15.468 14.898 1.00 0.00 H new ATOM 0 HA LEU A 22 41.782 17.318 13.706 1.00 0.00 H new ATOM 0 HB2 LEU A 22 39.434 17.624 15.554 1.00 0.00 H new ATOM 0 HB3 LEU A 22 40.355 18.966 14.903 1.00 0.00 H new ATOM 0 HG LEU A 22 38.994 16.913 13.147 1.00 0.00 H new ATOM 0 HD11 LEU A 22 37.163 18.528 12.864 1.00 0.00 H new ATOM 0 HD12 LEU A 22 37.288 17.942 14.540 1.00 0.00 H new ATOM 0 HD13 LEU A 22 37.889 19.563 14.117 1.00 0.00 H new ATOM 0 HD21 LEU A 22 39.185 18.657 11.424 1.00 0.00 H new ATOM 0 HD22 LEU A 22 40.043 19.701 12.582 1.00 0.00 H new ATOM 0 HD23 LEU A 22 40.773 18.165 12.057 1.00 0.00 H new ATOM 416 N LYS A 23 42.038 16.645 16.890 1.00 0.00 N ATOM 417 CA LYS A 23 42.905 16.788 18.047 1.00 0.00 C ATOM 418 C LYS A 23 44.223 16.055 17.785 1.00 0.00 C ATOM 419 O LYS A 23 45.288 16.525 18.179 1.00 0.00 O ATOM 420 CB LYS A 23 42.186 16.327 19.316 1.00 0.00 C ATOM 421 CG LYS A 23 43.061 16.544 20.552 1.00 0.00 C ATOM 422 CD LYS A 23 42.276 16.269 21.835 1.00 0.00 C ATOM 423 CE LYS A 23 43.206 16.230 23.050 1.00 0.00 C ATOM 424 NZ LYS A 23 43.760 17.576 23.322 1.00 0.00 N ATOM 0 H LYS A 23 41.254 16.006 17.021 1.00 0.00 H new ATOM 0 HA LYS A 23 43.151 17.837 18.212 1.00 0.00 H new ATOM 0 HB2 LYS A 23 41.251 16.875 19.428 1.00 0.00 H new ATOM 0 HB3 LYS A 23 41.929 15.271 19.229 1.00 0.00 H new ATOM 0 HG2 LYS A 23 43.930 15.888 20.506 1.00 0.00 H new ATOM 0 HG3 LYS A 23 43.434 17.568 20.562 1.00 0.00 H new ATOM 0 HD2 LYS A 23 41.520 17.042 21.976 1.00 0.00 H new ATOM 0 HD3 LYS A 23 41.748 15.319 21.746 1.00 0.00 H new ATOM 0 HE2 LYS A 23 42.659 15.872 23.922 1.00 0.00 H new ATOM 0 HE3 LYS A 23 44.018 15.525 22.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 44.348 17.543 24.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 44.341 17.882 22.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 42.981 18.250 23.463 1.00 0.00 H new ATOM 438 N GLY A 24 44.106 14.914 17.123 1.00 0.00 N ATOM 439 CA GLY A 24 45.256 14.050 16.912 1.00 0.00 C ATOM 440 C GLY A 24 45.564 13.232 18.168 1.00 0.00 C ATOM 441 O GLY A 24 46.726 12.956 18.463 1.00 0.00 O ATOM 0 H GLY A 24 43.233 14.567 16.725 1.00 0.00 H new ATOM 0 HA2 GLY A 24 45.063 13.379 16.075 1.00 0.00 H new ATOM 0 HA3 GLY A 24 46.124 14.652 16.644 1.00 0.00 H new ATOM 445 N GLU A 25 44.503 12.865 18.873 1.00 0.00 N ATOM 446 CA GLU A 25 44.650 12.158 20.133 1.00 0.00 C ATOM 447 C GLU A 25 44.809 10.657 19.883 1.00 0.00 C ATOM 448 O GLU A 25 43.846 9.978 19.530 1.00 0.00 O ATOM 449 CB GLU A 25 43.465 12.437 21.060 1.00 0.00 C ATOM 450 CG GLU A 25 43.669 11.775 22.424 1.00 0.00 C ATOM 451 CD GLU A 25 42.593 12.222 23.416 1.00 0.00 C ATOM 452 OE1 GLU A 25 41.482 11.654 23.343 1.00 0.00 O ATOM 453 OE2 GLU A 25 42.906 13.121 24.225 1.00 0.00 O ATOM 0 H GLU A 25 43.538 13.044 18.595 1.00 0.00 H new ATOM 0 HA GLU A 25 45.550 12.522 20.629 1.00 0.00 H new ATOM 0 HB2 GLU A 25 43.344 13.513 21.188 1.00 0.00 H new ATOM 0 HB3 GLU A 25 42.547 12.065 20.605 1.00 0.00 H new ATOM 0 HG2 GLU A 25 43.640 10.691 22.314 1.00 0.00 H new ATOM 0 HG3 GLU A 25 44.655 12.030 22.812 1.00 0.00 H new ATOM 460 N LYS A 26 46.031 10.183 20.076 1.00 0.00 N ATOM 461 CA LYS A 26 46.289 8.754 20.067 1.00 0.00 C ATOM 462 C LYS A 26 45.879 8.173 18.712 1.00 0.00 C ATOM 463 O LYS A 26 44.905 7.462 18.633 1.00 0.00 O ATOM 464 CB LYS A 26 45.606 8.078 21.258 1.00 0.00 C ATOM 465 CG LYS A 26 46.159 8.610 22.581 1.00 0.00 C ATOM 466 CD LYS A 26 45.429 7.983 23.771 1.00 0.00 C ATOM 467 CE LYS A 26 45.990 8.505 25.096 1.00 0.00 C ATOM 468 NZ LYS A 26 45.255 7.917 26.237 1.00 0.00 N ATOM 469 OXT LYS A 26 46.649 8.517 17.731 1.00 0.00 O ATOM 0 H LYS A 26 46.853 10.764 20.240 1.00 0.00 H new ATOM 0 HA LYS A 26 47.355 8.560 20.188 1.00 0.00 H new ATOM 0 HB2 LYS A 26 44.531 8.253 21.213 1.00 0.00 H new ATOM 0 HB3 LYS A 26 45.756 7.000 21.204 1.00 0.00 H new ATOM 0 HG2 LYS A 26 47.225 8.392 22.648 1.00 0.00 H new ATOM 0 HG3 LYS A 26 46.052 9.694 22.614 1.00 0.00 H new ATOM 0 HD2 LYS A 26 44.364 8.208 23.709 1.00 0.00 H new ATOM 0 HD3 LYS A 26 45.528 6.898 23.732 1.00 0.00 H new ATOM 0 HE2 LYS A 26 47.049 8.258 25.172 1.00 0.00 H new ATOM 0 HE3 LYS A 26 45.913 9.592 25.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 45.648 8.282 27.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 44.249 8.174 26.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 45.350 6.882 26.215 1.00 0.00 H new TER 483 LYS A 26