USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=6 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+ 146:sc= 0.0939 (180deg=0) USER MOD Single : A 1 SER OG : rot 98:sc= 0.942 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+ 176:sc= 0.971 (180deg=0.955) 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= -0.0206 K(o=-0.021,f=-1.3) 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+ -165:sc= 1.04 (180deg=0.864) USER MOD Single : A 26 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0399) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 13.498 4.226 7.089 1.00 0.00 N ATOM 2 CA SER A 1 14.553 5.223 7.131 1.00 0.00 C ATOM 3 C SER A 1 15.811 4.682 6.447 1.00 0.00 C ATOM 4 O SER A 1 15.986 3.470 6.331 1.00 0.00 O ATOM 5 CB SER A 1 14.867 5.633 8.571 1.00 0.00 C ATOM 6 OG SER A 1 15.235 4.516 9.377 1.00 0.00 O ATOM 0 H1 SER A 1 12.923 4.293 7.953 1.00 0.00 H new ATOM 0 H2 SER A 1 12.896 4.393 6.258 1.00 0.00 H new ATOM 0 H3 SER A 1 13.919 3.277 7.026 1.00 0.00 H new ATOM 0 HA SER A 1 14.208 6.108 6.597 1.00 0.00 H new ATOM 0 HB2 SER A 1 15.677 6.363 8.572 1.00 0.00 H new ATOM 0 HB3 SER A 1 13.996 6.123 9.006 1.00 0.00 H new ATOM 0 HG SER A 1 16.212 4.462 9.435 1.00 0.00 H new ATOM 12 N MET A 2 16.653 5.607 6.012 1.00 0.00 N ATOM 13 CA MET A 2 17.899 5.239 5.360 1.00 0.00 C ATOM 14 C MET A 2 18.927 4.744 6.380 1.00 0.00 C ATOM 15 O MET A 2 19.746 3.880 6.072 1.00 0.00 O ATOM 16 CB MET A 2 18.462 6.449 4.613 1.00 0.00 C ATOM 17 CG MET A 2 17.570 6.825 3.427 1.00 0.00 C ATOM 18 SD MET A 2 18.206 8.287 2.625 1.00 0.00 S ATOM 19 CE MET A 2 16.986 8.489 1.338 1.00 0.00 C ATOM 0 H MET A 2 16.497 6.611 6.098 1.00 0.00 H new ATOM 0 HA MET A 2 17.694 4.431 4.658 1.00 0.00 H new ATOM 0 HB2 MET A 2 18.543 7.296 5.294 1.00 0.00 H new ATOM 0 HB3 MET A 2 19.469 6.226 4.259 1.00 0.00 H new ATOM 0 HG2 MET A 2 17.528 5.999 2.717 1.00 0.00 H new ATOM 0 HG3 MET A 2 16.551 7.002 3.770 1.00 0.00 H new ATOM 0 HE1 MET A 2 17.233 9.364 0.737 1.00 0.00 H new ATOM 0 HE2 MET A 2 16.977 7.603 0.703 1.00 0.00 H new ATOM 0 HE3 MET A 2 16.002 8.623 1.787 1.00 0.00 H new ATOM 29 N TRP A 3 18.850 5.315 7.574 1.00 0.00 N ATOM 30 CA TRP A 3 19.839 5.036 8.601 1.00 0.00 C ATOM 31 C TRP A 3 19.217 4.063 9.605 1.00 0.00 C ATOM 32 O TRP A 3 17.996 4.007 9.746 1.00 0.00 O ATOM 33 CB TRP A 3 20.333 6.330 9.251 1.00 0.00 C ATOM 34 CG TRP A 3 20.794 7.392 8.251 1.00 0.00 C ATOM 35 CD1 TRP A 3 22.029 7.590 7.767 1.00 0.00 C ATOM 36 CD2 TRP A 3 19.972 8.401 7.628 1.00 0.00 C ATOM 37 NE1 TRP A 3 22.062 8.648 6.881 1.00 0.00 N ATOM 38 CE2 TRP A 3 20.771 9.156 6.793 1.00 0.00 C ATOM 39 CE3 TRP A 3 18.598 8.666 7.763 1.00 0.00 C ATOM 40 CZ2 TRP A 3 20.288 10.226 6.032 1.00 0.00 C ATOM 41 CZ3 TRP A 3 18.131 9.739 6.995 1.00 0.00 C ATOM 42 CH2 TRP A 3 18.922 10.509 6.150 1.00 0.00 C ATOM 0 H TRP A 3 18.118 5.969 7.852 1.00 0.00 H new ATOM 0 HA TRP A 3 20.724 4.570 8.168 1.00 0.00 H new ATOM 0 HB2 TRP A 3 19.533 6.745 9.863 1.00 0.00 H new ATOM 0 HB3 TRP A 3 21.159 6.095 9.922 1.00 0.00 H new ATOM 0 HD1 TRP A 3 22.890 6.996 8.037 1.00 0.00 H new ATOM 0 HE1 TRP A 3 22.882 8.993 6.383 1.00 0.00 H new ATOM 0 HE3 TRP A 3 17.954 8.087 8.408 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 20.935 10.803 5.388 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 17.082 9.986 7.064 1.00 0.00 H new ATOM 0 HH2 TRP A 3 18.485 11.321 5.588 1.00 0.00 H new ATOM 53 N SER A 4 20.085 3.321 10.276 1.00 0.00 N ATOM 54 CA SER A 4 19.635 2.352 11.262 1.00 0.00 C ATOM 55 C SER A 4 20.754 2.073 12.268 1.00 0.00 C ATOM 56 O SER A 4 21.919 2.364 12.004 1.00 0.00 O ATOM 57 CB SER A 4 19.189 1.051 10.591 1.00 0.00 C ATOM 58 OG SER A 4 20.250 0.430 9.872 1.00 0.00 O ATOM 0 H SER A 4 21.097 3.371 10.157 1.00 0.00 H new ATOM 0 HA SER A 4 18.777 2.771 11.788 1.00 0.00 H new ATOM 0 HB2 SER A 4 18.813 0.363 11.348 1.00 0.00 H new ATOM 0 HB3 SER A 4 18.363 1.259 9.911 1.00 0.00 H new ATOM 0 HG SER A 4 19.925 -0.398 9.460 1.00 0.00 H new ATOM 64 N GLY A 5 20.360 1.511 13.402 1.00 0.00 N ATOM 65 CA GLY A 5 21.308 1.225 14.465 1.00 0.00 C ATOM 66 C GLY A 5 21.656 2.495 15.245 1.00 0.00 C ATOM 67 O GLY A 5 22.825 2.857 15.361 1.00 0.00 O ATOM 0 H GLY A 5 19.397 1.246 13.607 1.00 0.00 H new ATOM 0 HA2 GLY A 5 20.887 0.482 15.142 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.215 0.794 14.042 1.00 0.00 H new ATOM 71 N MET A 6 20.617 3.136 15.762 1.00 0.00 N ATOM 72 CA MET A 6 20.798 4.357 16.529 1.00 0.00 C ATOM 73 C MET A 6 21.624 5.380 15.745 1.00 0.00 C ATOM 74 O MET A 6 22.829 5.503 15.959 1.00 0.00 O ATOM 75 CB MET A 6 21.504 4.032 17.847 1.00 0.00 C ATOM 76 CG MET A 6 20.670 3.066 18.692 1.00 0.00 C ATOM 77 SD MET A 6 19.208 3.891 19.298 1.00 0.00 S ATOM 78 CE MET A 6 18.399 2.525 20.115 1.00 0.00 C ATOM 0 H MET A 6 19.648 2.833 15.665 1.00 0.00 H new ATOM 0 HA MET A 6 19.817 4.787 16.729 1.00 0.00 H new ATOM 0 HB2 MET A 6 22.480 3.592 17.642 1.00 0.00 H new ATOM 0 HB3 MET A 6 21.680 4.951 18.406 1.00 0.00 H new ATOM 0 HG2 MET A 6 20.387 2.199 18.095 1.00 0.00 H new ATOM 0 HG3 MET A 6 21.263 2.697 19.529 1.00 0.00 H new ATOM 0 HE1 MET A 6 17.461 2.867 20.553 1.00 0.00 H new ATOM 0 HE2 MET A 6 18.195 1.737 19.390 1.00 0.00 H new ATOM 0 HE3 MET A 6 19.046 2.136 20.901 1.00 0.00 H new ATOM 88 N TRP A 7 20.942 6.087 14.857 1.00 0.00 N ATOM 89 CA TRP A 7 21.617 7.013 13.961 1.00 0.00 C ATOM 90 C TRP A 7 22.274 8.100 14.813 1.00 0.00 C ATOM 91 O TRP A 7 23.348 8.595 14.474 1.00 0.00 O ATOM 92 CB TRP A 7 20.645 7.573 12.920 1.00 0.00 C ATOM 93 CG TRP A 7 21.301 8.494 11.890 1.00 0.00 C ATOM 94 CD1 TRP A 7 22.594 8.552 11.538 1.00 0.00 C ATOM 95 CD2 TRP A 7 20.640 9.495 11.087 1.00 0.00 C ATOM 96 NE1 TRP A 7 22.813 9.512 10.572 1.00 0.00 N ATOM 97 CE2 TRP A 7 21.587 10.104 10.288 1.00 0.00 C ATOM 98 CE3 TRP A 7 19.287 9.872 11.036 1.00 0.00 C ATOM 99 CZ2 TRP A 7 21.282 11.125 9.382 1.00 0.00 C ATOM 100 CZ3 TRP A 7 18.999 10.895 10.125 1.00 0.00 C ATOM 101 CH2 TRP A 7 19.940 11.519 9.315 1.00 0.00 C ATOM 0 H TRP A 7 19.930 6.038 14.738 1.00 0.00 H new ATOM 0 HA TRP A 7 22.393 6.503 13.390 1.00 0.00 H new ATOM 0 HB2 TRP A 7 20.169 6.743 12.399 1.00 0.00 H new ATOM 0 HB3 TRP A 7 19.856 8.122 13.433 1.00 0.00 H new ATOM 0 HD1 TRP A 7 23.367 7.926 11.958 1.00 0.00 H new ATOM 0 HE1 TRP A 7 23.709 9.745 10.145 1.00 0.00 H new ATOM 0 HE3 TRP A 7 18.529 9.409 11.651 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 22.041 11.585 8.767 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 17.973 11.222 10.046 1.00 0.00 H new ATOM 0 HH2 TRP A 7 19.638 12.304 8.637 1.00 0.00 H new ATOM 112 N ARG A 8 21.601 8.441 15.903 1.00 0.00 N ATOM 113 CA ARG A 8 22.045 9.541 16.742 1.00 0.00 C ATOM 114 C ARG A 8 23.381 9.198 17.403 1.00 0.00 C ATOM 115 O ARG A 8 24.243 10.062 17.554 1.00 0.00 O ATOM 116 CB ARG A 8 21.013 9.857 17.826 1.00 0.00 C ATOM 117 CG ARG A 8 19.750 10.473 17.219 1.00 0.00 C ATOM 118 CD ARG A 8 18.718 10.789 18.304 1.00 0.00 C ATOM 119 NE ARG A 8 17.509 11.385 17.693 1.00 0.00 N ATOM 120 CZ ARG A 8 16.447 11.809 18.391 1.00 0.00 C ATOM 121 NH1 ARG A 8 16.435 11.701 19.727 1.00 0.00 N ATOM 122 NH2 ARG A 8 15.395 12.341 17.753 1.00 0.00 N ATOM 0 H ARG A 8 20.752 7.975 16.224 1.00 0.00 H new ATOM 0 HA ARG A 8 22.166 10.417 16.105 1.00 0.00 H new ATOM 0 HB2 ARG A 8 20.755 8.945 18.364 1.00 0.00 H new ATOM 0 HB3 ARG A 8 21.444 10.545 18.554 1.00 0.00 H new ATOM 0 HG2 ARG A 8 20.008 11.385 16.681 1.00 0.00 H new ATOM 0 HG3 ARG A 8 19.319 9.785 16.491 1.00 0.00 H new ATOM 0 HD2 ARG A 8 18.453 9.879 18.842 1.00 0.00 H new ATOM 0 HD3 ARG A 8 19.144 11.478 19.034 1.00 0.00 H new ATOM 0 HE ARG A 8 17.483 11.479 16.678 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.235 11.296 20.213 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.626 12.024 20.258 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.403 12.423 16.736 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.586 12.664 18.284 1.00 0.00 H new ATOM 136 N ARG A 9 23.511 7.934 17.782 1.00 0.00 N ATOM 137 CA ARG A 9 24.724 7.470 18.433 1.00 0.00 C ATOM 138 C ARG A 9 25.840 7.279 17.403 1.00 0.00 C ATOM 139 O ARG A 9 27.019 7.387 17.734 1.00 0.00 O ATOM 140 CB ARG A 9 24.484 6.148 19.165 1.00 0.00 C ATOM 141 CG ARG A 9 23.555 6.346 20.364 1.00 0.00 C ATOM 142 CD ARG A 9 23.499 5.085 21.229 1.00 0.00 C ATOM 143 NE ARG A 9 22.608 5.306 22.390 1.00 0.00 N ATOM 144 CZ ARG A 9 22.453 4.434 23.395 1.00 0.00 C ATOM 145 NH1 ARG A 9 23.090 3.256 23.364 1.00 0.00 N ATOM 146 NH2 ARG A 9 21.662 4.741 24.432 1.00 0.00 N ATOM 0 H ARG A 9 22.797 7.218 17.650 1.00 0.00 H new ATOM 0 HA ARG A 9 25.021 8.227 19.159 1.00 0.00 H new ATOM 0 HB2 ARG A 9 24.048 5.422 18.479 1.00 0.00 H new ATOM 0 HB3 ARG A 9 25.436 5.737 19.502 1.00 0.00 H new ATOM 0 HG2 ARG A 9 23.903 7.187 20.963 1.00 0.00 H new ATOM 0 HG3 ARG A 9 22.553 6.597 20.015 1.00 0.00 H new ATOM 0 HD2 ARG A 9 23.137 4.244 20.637 1.00 0.00 H new ATOM 0 HD3 ARG A 9 24.500 4.825 21.573 1.00 0.00 H new ATOM 0 HE ARG A 9 22.079 6.177 22.427 1.00 0.00 H new ATOM 0 HH11 ARG A 9 23.693 3.023 22.575 1.00 0.00 H new ATOM 0 HH12 ARG A 9 22.972 2.592 24.129 1.00 0.00 H new ATOM 0 HH21 ARG A 9 21.178 5.639 24.456 1.00 0.00 H new ATOM 0 HH22 ARG A 9 21.544 4.077 25.197 1.00 0.00 H new ATOM 160 N LYS A 10 25.426 7.000 16.175 1.00 0.00 N ATOM 161 CA LYS A 10 26.368 6.907 15.072 1.00 0.00 C ATOM 162 C LYS A 10 26.916 8.299 14.757 1.00 0.00 C ATOM 163 O LYS A 10 28.091 8.448 14.426 1.00 0.00 O ATOM 164 CB LYS A 10 25.719 6.214 13.872 1.00 0.00 C ATOM 165 CG LYS A 10 25.823 4.692 13.995 1.00 0.00 C ATOM 166 CD LYS A 10 25.115 3.999 12.830 1.00 0.00 C ATOM 167 CE LYS A 10 25.335 2.486 12.877 1.00 0.00 C ATOM 168 NZ LYS A 10 24.740 1.838 11.686 1.00 0.00 N ATOM 0 H LYS A 10 24.452 6.836 15.920 1.00 0.00 H new ATOM 0 HA LYS A 10 27.219 6.285 15.348 1.00 0.00 H new ATOM 0 HB2 LYS A 10 24.671 6.506 13.802 1.00 0.00 H new ATOM 0 HB3 LYS A 10 26.203 6.542 12.952 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.872 4.396 14.016 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.382 4.369 14.938 1.00 0.00 H new ATOM 0 HD2 LYS A 10 24.048 4.216 12.867 1.00 0.00 H new ATOM 0 HD3 LYS A 10 25.488 4.395 11.886 1.00 0.00 H new ATOM 0 HE2 LYS A 10 26.402 2.269 12.921 1.00 0.00 H new ATOM 0 HE3 LYS A 10 24.888 2.076 13.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 24.957 0.821 11.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 23.709 1.972 11.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 25.136 2.265 10.824 1.00 0.00 H new ATOM 182 N LEU A 11 26.038 9.285 14.871 1.00 0.00 N ATOM 183 CA LEU A 11 26.429 10.666 14.641 1.00 0.00 C ATOM 184 C LEU A 11 27.333 11.134 15.784 1.00 0.00 C ATOM 185 O LEU A 11 28.254 11.919 15.570 1.00 0.00 O ATOM 186 CB LEU A 11 25.194 11.545 14.434 1.00 0.00 C ATOM 187 CG LEU A 11 24.466 11.377 13.099 1.00 0.00 C ATOM 188 CD1 LEU A 11 23.037 11.916 13.181 1.00 0.00 C ATOM 189 CD2 LEU A 11 25.257 12.021 11.958 1.00 0.00 C ATOM 0 H LEU A 11 25.057 9.155 15.120 1.00 0.00 H new ATOM 0 HA LEU A 11 27.009 10.749 13.722 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.488 11.340 15.238 1.00 0.00 H new ATOM 0 HB3 LEU A 11 25.495 12.588 14.532 1.00 0.00 H new ATOM 0 HG LEU A 11 24.396 10.311 12.881 1.00 0.00 H new ATOM 0 HD11 LEU A 11 22.543 11.784 12.219 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.487 11.373 13.949 1.00 0.00 H new ATOM 0 HD13 LEU A 11 23.062 12.976 13.434 1.00 0.00 H new ATOM 0 HD21 LEU A 11 24.717 11.887 11.020 1.00 0.00 H new ATOM 0 HD22 LEU A 11 25.381 13.086 12.157 1.00 0.00 H new ATOM 0 HD23 LEU A 11 26.237 11.549 11.883 1.00 0.00 H new ATOM 201 N LYS A 12 27.036 10.631 16.973 1.00 0.00 N ATOM 202 CA LYS A 12 27.850 10.934 18.138 1.00 0.00 C ATOM 203 C LYS A 12 29.240 10.321 17.958 1.00 0.00 C ATOM 204 O LYS A 12 30.245 10.942 18.302 1.00 0.00 O ATOM 205 CB LYS A 12 27.141 10.487 19.418 1.00 0.00 C ATOM 206 CG LYS A 12 27.898 10.964 20.660 1.00 0.00 C ATOM 207 CD LYS A 12 27.160 10.566 21.938 1.00 0.00 C ATOM 208 CE LYS A 12 27.922 11.033 23.180 1.00 0.00 C ATOM 209 NZ LYS A 12 27.196 10.648 24.410 1.00 0.00 N ATOM 0 H LYS A 12 26.243 10.016 17.155 1.00 0.00 H new ATOM 0 HA LYS A 12 27.987 12.011 18.237 1.00 0.00 H new ATOM 0 HB2 LYS A 12 26.125 10.883 19.433 1.00 0.00 H new ATOM 0 HB3 LYS A 12 27.060 9.400 19.432 1.00 0.00 H new ATOM 0 HG2 LYS A 12 28.900 10.536 20.666 1.00 0.00 H new ATOM 0 HG3 LYS A 12 28.015 12.047 20.625 1.00 0.00 H new ATOM 0 HD2 LYS A 12 26.161 11.001 21.935 1.00 0.00 H new ATOM 0 HD3 LYS A 12 27.036 9.483 21.969 1.00 0.00 H new ATOM 0 HE2 LYS A 12 28.920 10.594 23.188 1.00 0.00 H new ATOM 0 HE3 LYS A 12 28.050 12.115 23.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 27.727 10.973 25.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 26.253 11.087 24.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 27.096 9.613 24.445 1.00 0.00 H new ATOM 223 N LYS A 13 29.252 9.111 17.418 1.00 0.00 N ATOM 224 CA LYS A 13 30.503 8.410 17.182 1.00 0.00 C ATOM 225 C LYS A 13 31.311 9.161 16.121 1.00 0.00 C ATOM 226 O LYS A 13 32.527 9.300 16.246 1.00 0.00 O ATOM 227 CB LYS A 13 30.238 6.945 16.829 1.00 0.00 C ATOM 228 CG LYS A 13 31.549 6.168 16.692 1.00 0.00 C ATOM 229 CD LYS A 13 31.282 4.686 16.426 1.00 0.00 C ATOM 230 CE LYS A 13 32.592 3.910 16.281 1.00 0.00 C ATOM 231 NZ LYS A 13 32.321 2.477 16.029 1.00 0.00 N ATOM 0 H LYS A 13 28.416 8.598 17.137 1.00 0.00 H new ATOM 0 HA LYS A 13 31.106 8.391 18.090 1.00 0.00 H new ATOM 0 HB2 LYS A 13 29.619 6.488 17.601 1.00 0.00 H new ATOM 0 HB3 LYS A 13 29.678 6.888 15.896 1.00 0.00 H new ATOM 0 HG2 LYS A 13 32.141 6.587 15.878 1.00 0.00 H new ATOM 0 HG3 LYS A 13 32.138 6.277 17.603 1.00 0.00 H new ATOM 0 HD2 LYS A 13 30.695 4.266 17.243 1.00 0.00 H new ATOM 0 HD3 LYS A 13 30.688 4.577 15.518 1.00 0.00 H new ATOM 0 HE2 LYS A 13 33.178 4.325 15.461 1.00 0.00 H new ATOM 0 HE3 LYS A 13 33.188 4.020 17.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 33.221 1.965 15.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 31.780 2.081 16.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 31.771 2.377 15.152 1.00 0.00 H new ATOM 245 N LEU A 14 30.603 9.626 15.103 1.00 0.00 N ATOM 246 CA LEU A 14 31.235 10.383 14.035 1.00 0.00 C ATOM 247 C LEU A 14 31.874 11.644 14.619 1.00 0.00 C ATOM 248 O LEU A 14 33.046 11.922 14.371 1.00 0.00 O ATOM 249 CB LEU A 14 30.234 10.662 12.912 1.00 0.00 C ATOM 250 CG LEU A 14 30.806 11.317 11.653 1.00 0.00 C ATOM 251 CD1 LEU A 14 31.750 10.362 10.919 1.00 0.00 C ATOM 252 CD2 LEU A 14 29.686 11.827 10.744 1.00 0.00 C ATOM 0 H LEU A 14 29.597 9.493 14.994 1.00 0.00 H new ATOM 0 HA LEU A 14 32.037 9.803 13.578 1.00 0.00 H new ATOM 0 HB2 LEU A 14 29.766 9.720 12.627 1.00 0.00 H new ATOM 0 HB3 LEU A 14 29.446 11.304 13.306 1.00 0.00 H new ATOM 0 HG LEU A 14 31.395 12.183 11.955 1.00 0.00 H new ATOM 0 HD11 LEU A 14 32.143 10.852 10.028 1.00 0.00 H new ATOM 0 HD12 LEU A 14 32.575 10.089 11.577 1.00 0.00 H new ATOM 0 HD13 LEU A 14 31.205 9.464 10.629 1.00 0.00 H new ATOM 0 HD21 LEU A 14 30.119 12.288 9.856 1.00 0.00 H new ATOM 0 HD22 LEU A 14 29.051 10.993 10.446 1.00 0.00 H new ATOM 0 HD23 LEU A 14 29.089 12.564 11.281 1.00 0.00 H new ATOM 264 N ARG A 15 31.074 12.374 15.384 1.00 0.00 N ATOM 265 CA ARG A 15 31.555 13.586 16.025 1.00 0.00 C ATOM 266 C ARG A 15 32.822 13.294 16.831 1.00 0.00 C ATOM 267 O ARG A 15 33.852 13.937 16.630 1.00 0.00 O ATOM 268 CB ARG A 15 30.491 14.175 16.954 1.00 0.00 C ATOM 269 CG ARG A 15 29.673 15.252 16.239 1.00 0.00 C ATOM 270 CD ARG A 15 28.562 15.787 17.144 1.00 0.00 C ATOM 271 NE ARG A 15 27.775 16.814 16.425 1.00 0.00 N ATOM 272 CZ ARG A 15 26.728 17.463 16.953 1.00 0.00 C ATOM 273 NH1 ARG A 15 26.338 17.199 18.208 1.00 0.00 N ATOM 274 NH2 ARG A 15 26.071 18.378 16.226 1.00 0.00 N ATOM 0 H ARG A 15 30.097 12.149 15.574 1.00 0.00 H new ATOM 0 HA ARG A 15 31.779 14.310 15.242 1.00 0.00 H new ATOM 0 HB2 ARG A 15 29.829 13.382 17.303 1.00 0.00 H new ATOM 0 HB3 ARG A 15 30.969 14.602 17.836 1.00 0.00 H new ATOM 0 HG2 ARG A 15 30.327 16.070 15.937 1.00 0.00 H new ATOM 0 HG3 ARG A 15 29.238 14.839 15.329 1.00 0.00 H new ATOM 0 HD2 ARG A 15 27.911 14.970 17.456 1.00 0.00 H new ATOM 0 HD3 ARG A 15 28.993 16.215 18.049 1.00 0.00 H new ATOM 0 HE ARG A 15 28.046 17.042 15.469 1.00 0.00 H new ATOM 0 HH11 ARG A 15 26.838 16.504 18.762 1.00 0.00 H new ATOM 0 HH12 ARG A 15 25.541 17.693 18.609 1.00 0.00 H new ATOM 0 HH21 ARG A 15 26.368 18.580 15.271 1.00 0.00 H new ATOM 0 HH22 ARG A 15 25.274 18.872 16.628 1.00 0.00 H new ATOM 288 N ASN A 16 32.706 12.325 17.727 1.00 0.00 N ATOM 289 CA ASN A 16 33.808 11.986 18.610 1.00 0.00 C ATOM 290 C ASN A 16 35.049 11.671 17.772 1.00 0.00 C ATOM 291 O ASN A 16 36.141 12.153 18.068 1.00 0.00 O ATOM 292 CB ASN A 16 33.479 10.750 19.450 1.00 0.00 C ATOM 293 CG ASN A 16 34.553 10.510 20.514 1.00 0.00 C ATOM 294 OD1 ASN A 16 35.417 11.336 20.759 1.00 0.00 O ATOM 295 ND2 ASN A 16 34.450 9.336 21.130 1.00 0.00 N ATOM 0 H ASN A 16 31.865 11.764 17.860 1.00 0.00 H new ATOM 0 HA ASN A 16 33.985 12.835 19.270 1.00 0.00 H new ATOM 0 HB2 ASN A 16 32.509 10.879 19.930 1.00 0.00 H new ATOM 0 HB3 ASN A 16 33.401 9.876 18.803 1.00 0.00 H new ATOM 0 HD21 ASN A 16 35.119 9.081 21.856 1.00 0.00 H new ATOM 0 HD22 ASN A 16 33.702 8.691 20.876 1.00 0.00 H new ATOM 302 N ALA A 17 34.840 10.863 16.742 1.00 0.00 N ATOM 303 CA ALA A 17 35.943 10.402 15.917 1.00 0.00 C ATOM 304 C ALA A 17 36.579 11.599 15.208 1.00 0.00 C ATOM 305 O ALA A 17 37.800 11.665 15.067 1.00 0.00 O ATOM 306 CB ALA A 17 35.437 9.345 14.934 1.00 0.00 C ATOM 0 H ALA A 17 33.923 10.516 16.461 1.00 0.00 H new ATOM 0 HA ALA A 17 36.713 9.935 16.531 1.00 0.00 H new ATOM 0 HB1 ALA A 17 36.264 8.999 14.315 1.00 0.00 H new ATOM 0 HB2 ALA A 17 35.021 8.503 15.487 1.00 0.00 H new ATOM 0 HB3 ALA A 17 34.665 9.779 14.299 1.00 0.00 H new ATOM 312 N LEU A 18 35.724 12.518 14.781 1.00 0.00 N ATOM 313 CA LEU A 18 36.184 13.685 14.049 1.00 0.00 C ATOM 314 C LEU A 18 37.015 14.571 14.980 1.00 0.00 C ATOM 315 O LEU A 18 38.033 15.126 14.569 1.00 0.00 O ATOM 316 CB LEU A 18 35.003 14.411 13.401 1.00 0.00 C ATOM 317 CG LEU A 18 35.344 15.674 12.609 1.00 0.00 C ATOM 318 CD1 LEU A 18 36.267 15.351 11.433 1.00 0.00 C ATOM 319 CD2 LEU A 18 34.074 16.400 12.160 1.00 0.00 C ATOM 0 H LEU A 18 34.716 12.477 14.928 1.00 0.00 H new ATOM 0 HA LEU A 18 36.835 13.387 13.227 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.496 13.714 12.734 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.293 14.678 14.184 1.00 0.00 H new ATOM 0 HG LEU A 18 35.887 16.353 13.266 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.494 16.266 10.887 1.00 0.00 H new ATOM 0 HD12 LEU A 18 37.192 14.912 11.807 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.773 14.644 10.767 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.345 17.294 11.599 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.482 15.740 11.526 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.489 16.684 13.035 1.00 0.00 H new ATOM 331 N LYS A 19 36.550 14.676 16.215 1.00 0.00 N ATOM 332 CA LYS A 19 37.234 15.489 17.206 1.00 0.00 C ATOM 333 C LYS A 19 38.608 14.885 17.496 1.00 0.00 C ATOM 334 O LYS A 19 39.586 15.611 17.670 1.00 0.00 O ATOM 335 CB LYS A 19 36.363 15.662 18.452 1.00 0.00 C ATOM 336 CG LYS A 19 37.013 16.625 19.448 1.00 0.00 C ATOM 337 CD LYS A 19 36.088 16.891 20.637 1.00 0.00 C ATOM 338 CE LYS A 19 36.741 17.851 21.634 1.00 0.00 C ATOM 339 NZ LYS A 19 35.836 18.106 22.777 1.00 0.00 N ATOM 0 H LYS A 19 35.707 14.211 16.553 1.00 0.00 H new ATOM 0 HA LYS A 19 37.403 16.495 16.821 1.00 0.00 H new ATOM 0 HB2 LYS A 19 35.382 16.039 18.164 1.00 0.00 H new ATOM 0 HB3 LYS A 19 36.206 14.694 18.927 1.00 0.00 H new ATOM 0 HG2 LYS A 19 37.955 16.206 19.802 1.00 0.00 H new ATOM 0 HG3 LYS A 19 37.249 17.565 18.949 1.00 0.00 H new ATOM 0 HD2 LYS A 19 35.147 17.312 20.283 1.00 0.00 H new ATOM 0 HD3 LYS A 19 35.849 15.951 21.134 1.00 0.00 H new ATOM 0 HE2 LYS A 19 37.680 17.429 21.993 1.00 0.00 H new ATOM 0 HE3 LYS A 19 36.983 18.791 21.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 36.295 18.759 23.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 34.951 18.529 22.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 35.626 17.209 23.260 1.00 0.00 H new ATOM 353 N LYS A 20 38.640 13.561 17.537 1.00 0.00 N ATOM 354 CA LYS A 20 39.883 12.849 17.782 1.00 0.00 C ATOM 355 C LYS A 20 40.813 13.027 16.580 1.00 0.00 C ATOM 356 O LYS A 20 42.032 13.065 16.735 1.00 0.00 O ATOM 357 CB LYS A 20 39.603 11.386 18.132 1.00 0.00 C ATOM 358 CG LYS A 20 39.006 11.261 19.535 1.00 0.00 C ATOM 359 CD LYS A 20 38.556 9.827 19.814 1.00 0.00 C ATOM 360 CE LYS A 20 39.758 8.885 19.915 1.00 0.00 C ATOM 361 NZ LYS A 20 39.341 7.567 20.444 1.00 0.00 N ATOM 0 H LYS A 20 37.825 12.962 17.405 1.00 0.00 H new ATOM 0 HA LYS A 20 40.397 13.267 18.648 1.00 0.00 H new ATOM 0 HB2 LYS A 20 38.916 10.959 17.401 1.00 0.00 H new ATOM 0 HB3 LYS A 20 40.527 10.811 18.074 1.00 0.00 H new ATOM 0 HG2 LYS A 20 39.745 11.565 20.277 1.00 0.00 H new ATOM 0 HG3 LYS A 20 38.157 11.938 19.635 1.00 0.00 H new ATOM 0 HD2 LYS A 20 37.985 9.795 20.742 1.00 0.00 H new ATOM 0 HD3 LYS A 20 37.891 9.490 19.019 1.00 0.00 H new ATOM 0 HE2 LYS A 20 40.214 8.761 18.933 1.00 0.00 H new ATOM 0 HE3 LYS A 20 40.516 9.321 20.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 40.169 6.940 20.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 38.927 7.688 21.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 38.634 7.145 19.808 1.00 0.00 H new ATOM 375 N LYS A 21 40.201 13.131 15.410 1.00 0.00 N ATOM 376 CA LYS A 21 40.956 13.350 14.188 1.00 0.00 C ATOM 377 C LYS A 21 41.603 14.735 14.233 1.00 0.00 C ATOM 378 O LYS A 21 42.768 14.892 13.871 1.00 0.00 O ATOM 379 CB LYS A 21 40.068 13.124 12.962 1.00 0.00 C ATOM 380 CG LYS A 21 40.907 12.746 11.740 1.00 0.00 C ATOM 381 CD LYS A 21 40.038 12.661 10.483 1.00 0.00 C ATOM 382 CE LYS A 21 40.885 12.336 9.252 1.00 0.00 C ATOM 383 NZ LYS A 21 40.037 12.284 8.038 1.00 0.00 N ATOM 0 H LYS A 21 39.191 13.068 15.282 1.00 0.00 H new ATOM 0 HA LYS A 21 41.765 12.624 14.105 1.00 0.00 H new ATOM 0 HB2 LYS A 21 39.347 12.334 13.171 1.00 0.00 H new ATOM 0 HB3 LYS A 21 39.497 14.028 12.750 1.00 0.00 H new ATOM 0 HG2 LYS A 21 41.695 13.485 11.593 1.00 0.00 H new ATOM 0 HG3 LYS A 21 41.397 11.788 11.913 1.00 0.00 H new ATOM 0 HD2 LYS A 21 39.274 11.895 10.616 1.00 0.00 H new ATOM 0 HD3 LYS A 21 39.518 13.607 10.332 1.00 0.00 H new ATOM 0 HE2 LYS A 21 41.662 13.091 9.128 1.00 0.00 H new ATOM 0 HE3 LYS A 21 41.389 11.380 9.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 40.628 12.062 7.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 39.311 11.548 8.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 39.576 13.205 7.897 1.00 0.00 H new ATOM 397 N LEU A 22 40.819 15.704 14.680 1.00 0.00 N ATOM 398 CA LEU A 22 41.279 17.083 14.716 1.00 0.00 C ATOM 399 C LEU A 22 42.321 17.239 15.825 1.00 0.00 C ATOM 400 O LEU A 22 43.247 18.040 15.704 1.00 0.00 O ATOM 401 CB LEU A 22 40.092 18.040 14.848 1.00 0.00 C ATOM 402 CG LEU A 22 39.148 18.107 13.646 1.00 0.00 C ATOM 403 CD1 LEU A 22 37.782 18.664 14.053 1.00 0.00 C ATOM 404 CD2 LEU A 22 39.773 18.902 12.500 1.00 0.00 C ATOM 0 H LEU A 22 39.868 15.563 15.021 1.00 0.00 H new ATOM 0 HA LEU A 22 41.769 17.346 13.778 1.00 0.00 H new ATOM 0 HB2 LEU A 22 39.512 17.750 15.724 1.00 0.00 H new ATOM 0 HB3 LEU A 22 40.478 19.042 15.038 1.00 0.00 H new ATOM 0 HG LEU A 22 38.987 17.092 13.282 1.00 0.00 H new ATOM 0 HD11 LEU A 22 37.130 18.701 13.181 1.00 0.00 H new ATOM 0 HD12 LEU A 22 37.337 18.019 14.811 1.00 0.00 H new ATOM 0 HD13 LEU A 22 37.905 19.669 14.458 1.00 0.00 H new ATOM 0 HD21 LEU A 22 39.080 18.934 11.659 1.00 0.00 H new ATOM 0 HD22 LEU A 22 39.984 19.918 12.834 1.00 0.00 H new ATOM 0 HD23 LEU A 22 40.701 18.423 12.188 1.00 0.00 H new ATOM 416 N LYS A 23 42.136 16.460 16.880 1.00 0.00 N ATOM 417 CA LYS A 23 43.067 16.479 17.997 1.00 0.00 C ATOM 418 C LYS A 23 44.373 15.803 17.578 1.00 0.00 C ATOM 419 O LYS A 23 45.453 16.223 17.988 1.00 0.00 O ATOM 420 CB LYS A 23 42.424 15.861 19.240 1.00 0.00 C ATOM 421 CG LYS A 23 43.393 15.879 20.424 1.00 0.00 C ATOM 422 CD LYS A 23 42.710 15.382 21.700 1.00 0.00 C ATOM 423 CE LYS A 23 43.712 15.264 22.849 1.00 0.00 C ATOM 424 NZ LYS A 23 43.062 14.691 24.049 1.00 0.00 N ATOM 0 H LYS A 23 41.356 15.812 16.986 1.00 0.00 H new ATOM 0 HA LYS A 23 43.313 17.505 18.271 1.00 0.00 H new ATOM 0 HB2 LYS A 23 41.519 16.411 19.498 1.00 0.00 H new ATOM 0 HB3 LYS A 23 42.124 14.835 19.027 1.00 0.00 H new ATOM 0 HG2 LYS A 23 44.256 15.252 20.201 1.00 0.00 H new ATOM 0 HG3 LYS A 23 43.766 16.892 20.578 1.00 0.00 H new ATOM 0 HD2 LYS A 23 41.910 16.068 21.979 1.00 0.00 H new ATOM 0 HD3 LYS A 23 42.248 14.412 21.515 1.00 0.00 H new ATOM 0 HE2 LYS A 23 44.549 14.634 22.546 1.00 0.00 H new ATOM 0 HE3 LYS A 23 44.121 16.246 23.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 43.666 14.850 24.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 42.141 15.151 24.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 42.921 13.670 23.913 1.00 0.00 H new ATOM 438 N GLY A 24 44.230 14.765 16.766 1.00 0.00 N ATOM 439 CA GLY A 24 45.359 13.910 16.441 1.00 0.00 C ATOM 440 C GLY A 24 45.439 12.718 17.397 1.00 0.00 C ATOM 441 O GLY A 24 46.477 12.068 17.500 1.00 0.00 O ATOM 0 H GLY A 24 43.350 14.497 16.324 1.00 0.00 H new ATOM 0 HA2 GLY A 24 45.265 13.552 15.416 1.00 0.00 H new ATOM 0 HA3 GLY A 24 46.283 14.486 16.494 1.00 0.00 H new ATOM 445 N GLU A 25 44.327 12.468 18.073 1.00 0.00 N ATOM 446 CA GLU A 25 44.249 11.350 18.998 1.00 0.00 C ATOM 447 C GLU A 25 43.848 10.074 18.255 1.00 0.00 C ATOM 448 O GLU A 25 44.184 8.971 18.682 1.00 0.00 O ATOM 449 CB GLU A 25 43.275 11.649 20.139 1.00 0.00 C ATOM 450 CG GLU A 25 43.394 10.603 21.249 1.00 0.00 C ATOM 451 CD GLU A 25 42.581 11.014 22.479 1.00 0.00 C ATOM 452 OE1 GLU A 25 42.977 12.019 23.110 1.00 0.00 O ATOM 453 OE2 GLU A 25 41.584 10.315 22.761 1.00 0.00 O ATOM 0 H GLU A 25 43.473 13.020 17.999 1.00 0.00 H new ATOM 0 HA GLU A 25 45.235 11.197 19.437 1.00 0.00 H new ATOM 0 HB2 GLU A 25 43.478 12.640 20.545 1.00 0.00 H new ATOM 0 HB3 GLU A 25 42.254 11.664 19.756 1.00 0.00 H new ATOM 0 HG2 GLU A 25 43.044 9.638 20.883 1.00 0.00 H new ATOM 0 HG3 GLU A 25 44.441 10.478 21.526 1.00 0.00 H new ATOM 460 N LYS A 26 43.136 10.267 17.155 1.00 0.00 N ATOM 461 CA LYS A 26 42.646 9.144 16.374 1.00 0.00 C ATOM 462 C LYS A 26 43.834 8.379 15.787 1.00 0.00 C ATOM 463 O LYS A 26 44.672 8.970 15.147 1.00 0.00 O ATOM 464 CB LYS A 26 41.641 9.620 15.323 1.00 0.00 C ATOM 465 CG LYS A 26 40.961 8.433 14.636 1.00 0.00 C ATOM 466 CD LYS A 26 39.945 8.909 13.597 1.00 0.00 C ATOM 467 CE LYS A 26 39.183 7.727 12.994 1.00 0.00 C ATOM 468 NZ LYS A 26 40.075 6.921 12.130 1.00 0.00 N ATOM 469 OXT LYS A 26 43.830 7.112 16.041 1.00 0.00 O ATOM 0 H LYS A 26 42.886 11.184 16.786 1.00 0.00 H new ATOM 0 HA LYS A 26 42.101 8.447 17.010 1.00 0.00 H new ATOM 0 HB2 LYS A 26 40.888 10.252 15.795 1.00 0.00 H new ATOM 0 HB3 LYS A 26 42.150 10.232 14.579 1.00 0.00 H new ATOM 0 HG2 LYS A 26 41.713 7.808 14.155 1.00 0.00 H new ATOM 0 HG3 LYS A 26 40.461 7.814 15.381 1.00 0.00 H new ATOM 0 HD2 LYS A 26 39.242 9.601 14.061 1.00 0.00 H new ATOM 0 HD3 LYS A 26 40.457 9.457 12.807 1.00 0.00 H new ATOM 0 HE2 LYS A 26 38.778 7.103 13.791 1.00 0.00 H new ATOM 0 HE3 LYS A 26 38.336 8.091 12.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 39.520 6.184 11.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 40.521 7.537 11.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 40.812 6.475 12.712 1.00 0.00 H new TER 483 LYS A 26