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+ -112:sc= 0.0926 (180deg=0) USER MOD Single : A 1 SER OG : rot 97:sc= 0.865 USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -26:sc= 0.0749 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+ -173:sc= 0.989 (180deg=0.955) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 15.866 4.189 4.584 1.00 0.00 N ATOM 2 CA SER A 1 16.775 4.957 5.418 1.00 0.00 C ATOM 3 C SER A 1 18.173 4.336 5.381 1.00 0.00 C ATOM 4 O SER A 1 18.319 3.146 5.106 1.00 0.00 O ATOM 5 CB SER A 1 16.266 5.035 6.859 1.00 0.00 C ATOM 6 OG SER A 1 16.099 3.743 7.436 1.00 0.00 O ATOM 0 H1 SER A 1 15.589 4.757 3.758 1.00 0.00 H new ATOM 0 H2 SER A 1 16.339 3.320 4.263 1.00 0.00 H new ATOM 0 H3 SER A 1 15.019 3.939 5.133 1.00 0.00 H new ATOM 0 HA SER A 1 16.826 5.972 5.023 1.00 0.00 H new ATOM 0 HB2 SER A 1 16.967 5.613 7.461 1.00 0.00 H new ATOM 0 HB3 SER A 1 15.315 5.567 6.879 1.00 0.00 H new ATOM 0 HG SER A 1 16.889 3.519 7.971 1.00 0.00 H new ATOM 12 N MET A 2 19.163 5.169 5.662 1.00 0.00 N ATOM 13 CA MET A 2 20.543 4.714 5.674 1.00 0.00 C ATOM 14 C MET A 2 20.859 3.955 6.964 1.00 0.00 C ATOM 15 O MET A 2 21.754 3.112 6.990 1.00 0.00 O ATOM 16 CB MET A 2 21.480 5.918 5.547 1.00 0.00 C ATOM 17 CG MET A 2 21.352 6.568 4.168 1.00 0.00 C ATOM 18 SD MET A 2 22.448 7.972 4.052 1.00 0.00 S ATOM 19 CE MET A 2 22.081 8.515 2.391 1.00 0.00 C ATOM 0 H MET A 2 19.038 6.157 5.883 1.00 0.00 H new ATOM 0 HA MET A 2 20.690 4.038 4.832 1.00 0.00 H new ATOM 0 HB2 MET A 2 21.246 6.649 6.321 1.00 0.00 H new ATOM 0 HB3 MET A 2 22.510 5.601 5.709 1.00 0.00 H new ATOM 0 HG2 MET A 2 21.593 5.843 3.391 1.00 0.00 H new ATOM 0 HG3 MET A 2 20.323 6.885 4.000 1.00 0.00 H new ATOM 0 HE1 MET A 2 22.684 9.391 2.153 1.00 0.00 H new ATOM 0 HE2 MET A 2 22.310 7.715 1.688 1.00 0.00 H new ATOM 0 HE3 MET A 2 21.024 8.771 2.317 1.00 0.00 H new ATOM 29 N TRP A 3 20.107 4.282 8.005 1.00 0.00 N ATOM 30 CA TRP A 3 20.331 3.681 9.309 1.00 0.00 C ATOM 31 C TRP A 3 19.313 2.553 9.490 1.00 0.00 C ATOM 32 O TRP A 3 18.160 2.681 9.085 1.00 0.00 O ATOM 33 CB TRP A 3 20.261 4.734 10.416 1.00 0.00 C ATOM 34 CG TRP A 3 18.896 5.415 10.543 1.00 0.00 C ATOM 35 CD1 TRP A 3 17.865 5.059 11.322 1.00 0.00 C ATOM 36 CD2 TRP A 3 18.454 6.591 9.833 1.00 0.00 C ATOM 37 NE1 TRP A 3 16.795 5.916 11.167 1.00 0.00 N ATOM 38 CE2 TRP A 3 17.164 6.878 10.232 1.00 0.00 C ATOM 39 CE3 TRP A 3 19.121 7.387 8.885 1.00 0.00 C ATOM 40 CZ2 TRP A 3 16.431 7.962 9.736 1.00 0.00 C ATOM 41 CZ3 TRP A 3 18.373 8.466 8.397 1.00 0.00 C ATOM 42 CH2 TRP A 3 17.074 8.768 8.789 1.00 0.00 C ATOM 0 H TRP A 3 19.342 4.956 7.972 1.00 0.00 H new ATOM 0 HA TRP A 3 21.334 3.258 9.373 1.00 0.00 H new ATOM 0 HB2 TRP A 3 20.511 4.263 11.367 1.00 0.00 H new ATOM 0 HB3 TRP A 3 21.019 5.495 10.228 1.00 0.00 H new ATOM 0 HD1 TRP A 3 17.871 4.208 11.987 1.00 0.00 H new ATOM 0 HE1 TRP A 3 15.898 5.855 11.649 1.00 0.00 H new ATOM 0 HE3 TRP A 3 20.130 7.183 8.559 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 15.423 8.166 10.066 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 18.838 9.109 7.664 1.00 0.00 H new ATOM 0 HH2 TRP A 3 16.563 9.620 8.365 1.00 0.00 H new ATOM 53 N SER A 4 19.778 1.473 10.101 1.00 0.00 N ATOM 54 CA SER A 4 18.894 0.377 10.460 1.00 0.00 C ATOM 55 C SER A 4 18.306 0.613 11.852 1.00 0.00 C ATOM 56 O SER A 4 17.335 -0.035 12.238 1.00 0.00 O ATOM 57 CB SER A 4 19.631 -0.963 10.415 1.00 0.00 C ATOM 58 OG SER A 4 18.745 -2.066 10.582 1.00 0.00 O ATOM 0 H SER A 4 20.756 1.334 10.357 1.00 0.00 H new ATOM 0 HA SER A 4 18.084 0.339 9.732 1.00 0.00 H new ATOM 0 HB2 SER A 4 20.152 -1.058 9.463 1.00 0.00 H new ATOM 0 HB3 SER A 4 20.390 -0.986 11.197 1.00 0.00 H new ATOM 0 HG SER A 4 17.960 -1.781 11.095 1.00 0.00 H new ATOM 64 N GLY A 5 18.919 1.544 12.569 1.00 0.00 N ATOM 65 CA GLY A 5 18.479 1.862 13.916 1.00 0.00 C ATOM 66 C GLY A 5 19.451 2.828 14.597 1.00 0.00 C ATOM 67 O GLY A 5 19.047 3.886 15.074 1.00 0.00 O ATOM 0 H GLY A 5 19.717 2.088 12.242 1.00 0.00 H new ATOM 0 HA2 GLY A 5 17.484 2.306 13.882 1.00 0.00 H new ATOM 0 HA3 GLY A 5 18.400 0.946 14.502 1.00 0.00 H new ATOM 71 N MET A 6 20.714 2.427 14.620 1.00 0.00 N ATOM 72 CA MET A 6 21.759 3.281 15.158 1.00 0.00 C ATOM 73 C MET A 6 22.032 4.466 14.227 1.00 0.00 C ATOM 74 O MET A 6 22.495 4.282 13.103 1.00 0.00 O ATOM 75 CB MET A 6 23.042 2.466 15.336 1.00 0.00 C ATOM 76 CG MET A 6 24.031 3.194 16.249 1.00 0.00 C ATOM 77 SD MET A 6 25.603 2.349 16.245 1.00 0.00 S ATOM 78 CE MET A 6 26.490 3.336 17.439 1.00 0.00 C ATOM 0 H MET A 6 21.037 1.523 14.275 1.00 0.00 H new ATOM 0 HA MET A 6 21.427 3.668 16.121 1.00 0.00 H new ATOM 0 HB2 MET A 6 22.802 1.490 15.758 1.00 0.00 H new ATOM 0 HB3 MET A 6 23.502 2.288 14.364 1.00 0.00 H new ATOM 0 HG2 MET A 6 24.161 4.222 15.911 1.00 0.00 H new ATOM 0 HG3 MET A 6 23.636 3.239 17.264 1.00 0.00 H new ATOM 0 HE1 MET A 6 27.499 2.943 17.558 1.00 0.00 H new ATOM 0 HE2 MET A 6 26.541 4.368 17.092 1.00 0.00 H new ATOM 0 HE3 MET A 6 25.971 3.301 18.397 1.00 0.00 H new ATOM 88 N TRP A 7 21.733 5.654 14.732 1.00 0.00 N ATOM 89 CA TRP A 7 21.763 6.847 13.903 1.00 0.00 C ATOM 90 C TRP A 7 22.371 7.982 14.731 1.00 0.00 C ATOM 91 O TRP A 7 23.433 8.502 14.394 1.00 0.00 O ATOM 92 CB TRP A 7 20.370 7.179 13.367 1.00 0.00 C ATOM 93 CG TRP A 7 20.343 8.355 12.389 1.00 0.00 C ATOM 94 CD1 TRP A 7 21.340 8.812 11.621 1.00 0.00 C ATOM 95 CD2 TRP A 7 19.215 9.210 12.103 1.00 0.00 C ATOM 96 NE1 TRP A 7 20.941 9.894 10.864 1.00 0.00 N ATOM 97 CE2 TRP A 7 19.607 10.144 11.167 1.00 0.00 C ATOM 98 CE3 TRP A 7 17.908 9.194 12.619 1.00 0.00 C ATOM 99 CZ2 TRP A 7 18.752 11.132 10.665 1.00 0.00 C ATOM 100 CZ3 TRP A 7 17.065 10.188 12.108 1.00 0.00 C ATOM 101 CH2 TRP A 7 17.445 11.136 11.165 1.00 0.00 C ATOM 0 H TRP A 7 21.469 5.816 15.704 1.00 0.00 H new ATOM 0 HA TRP A 7 22.383 6.688 13.021 1.00 0.00 H new ATOM 0 HB2 TRP A 7 19.963 6.298 12.871 1.00 0.00 H new ATOM 0 HB3 TRP A 7 19.713 7.403 14.207 1.00 0.00 H new ATOM 0 HD1 TRP A 7 22.332 8.387 11.597 1.00 0.00 H new ATOM 0 HE1 TRP A 7 21.518 10.415 10.204 1.00 0.00 H new ATOM 0 HE3 TRP A 7 17.580 8.472 13.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 19.083 11.852 9.931 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 16.049 10.221 12.472 1.00 0.00 H new ATOM 0 HH2 TRP A 7 16.735 11.872 10.820 1.00 0.00 H new ATOM 112 N ARG A 8 21.671 8.331 15.800 1.00 0.00 N ATOM 113 CA ARG A 8 22.075 9.458 16.624 1.00 0.00 C ATOM 114 C ARG A 8 23.371 9.133 17.369 1.00 0.00 C ATOM 115 O ARG A 8 24.222 10.003 17.550 1.00 0.00 O ATOM 116 CB ARG A 8 20.987 9.818 17.638 1.00 0.00 C ATOM 117 CG ARG A 8 19.763 10.414 16.942 1.00 0.00 C ATOM 118 CD ARG A 8 18.664 10.748 17.954 1.00 0.00 C ATOM 119 NE ARG A 8 18.037 9.502 18.447 1.00 0.00 N ATOM 120 CZ ARG A 8 17.104 9.461 19.409 1.00 0.00 C ATOM 121 NH1 ARG A 8 16.650 10.599 19.951 1.00 0.00 N ATOM 122 NH2 ARG A 8 16.627 8.282 19.829 1.00 0.00 N ATOM 0 H ARG A 8 20.827 7.853 16.115 1.00 0.00 H new ATOM 0 HA ARG A 8 22.236 10.310 15.964 1.00 0.00 H new ATOM 0 HB2 ARG A 8 20.695 8.928 18.195 1.00 0.00 H new ATOM 0 HB3 ARG A 8 21.381 10.531 18.362 1.00 0.00 H new ATOM 0 HG2 ARG A 8 20.051 11.316 16.402 1.00 0.00 H new ATOM 0 HG3 ARG A 8 19.381 9.709 16.204 1.00 0.00 H new ATOM 0 HD2 ARG A 8 19.085 11.309 18.789 1.00 0.00 H new ATOM 0 HD3 ARG A 8 17.911 11.385 17.489 1.00 0.00 H new ATOM 0 HE ARG A 8 18.333 8.620 18.029 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.014 11.497 19.632 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.940 10.568 20.683 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.974 7.416 19.417 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.917 8.251 20.561 1.00 0.00 H new ATOM 136 N ARG A 9 23.480 7.879 17.782 1.00 0.00 N ATOM 137 CA ARG A 9 24.690 7.409 18.434 1.00 0.00 C ATOM 138 C ARG A 9 25.821 7.265 17.413 1.00 0.00 C ATOM 139 O ARG A 9 26.995 7.366 17.764 1.00 0.00 O ATOM 140 CB ARG A 9 24.458 6.061 19.119 1.00 0.00 C ATOM 141 CG ARG A 9 23.512 6.209 20.313 1.00 0.00 C ATOM 142 CD ARG A 9 23.291 4.863 21.007 1.00 0.00 C ATOM 143 NE ARG A 9 22.372 5.032 22.156 1.00 0.00 N ATOM 144 CZ ARG A 9 21.984 4.033 22.959 1.00 0.00 C ATOM 145 NH1 ARG A 9 22.432 2.787 22.746 1.00 0.00 N ATOM 146 NH2 ARG A 9 21.148 4.278 23.977 1.00 0.00 N ATOM 0 H ARG A 9 22.750 7.174 17.678 1.00 0.00 H new ATOM 0 HA ARG A 9 24.967 8.145 19.189 1.00 0.00 H new ATOM 0 HB2 ARG A 9 24.039 5.353 18.404 1.00 0.00 H new ATOM 0 HB3 ARG A 9 25.411 5.650 19.454 1.00 0.00 H new ATOM 0 HG2 ARG A 9 23.926 6.925 21.023 1.00 0.00 H new ATOM 0 HG3 ARG A 9 22.556 6.610 19.977 1.00 0.00 H new ATOM 0 HD2 ARG A 9 22.876 4.144 20.301 1.00 0.00 H new ATOM 0 HD3 ARG A 9 24.244 4.460 21.349 1.00 0.00 H new ATOM 0 HE ARG A 9 22.012 5.967 22.348 1.00 0.00 H new ATOM 0 HH11 ARG A 9 23.069 2.599 21.972 1.00 0.00 H new ATOM 0 HH12 ARG A 9 22.136 2.027 23.358 1.00 0.00 H new ATOM 0 HH21 ARG A 9 20.807 5.225 24.140 1.00 0.00 H new ATOM 0 HH22 ARG A 9 20.852 3.517 24.589 1.00 0.00 H new ATOM 160 N LYS A 10 25.427 7.031 16.169 1.00 0.00 N ATOM 161 CA LYS A 10 26.390 6.925 15.087 1.00 0.00 C ATOM 162 C LYS A 10 26.936 8.316 14.757 1.00 0.00 C ATOM 163 O LYS A 10 28.113 8.465 14.435 1.00 0.00 O ATOM 164 CB LYS A 10 25.771 6.207 13.886 1.00 0.00 C ATOM 165 CG LYS A 10 26.732 5.164 13.315 1.00 0.00 C ATOM 166 CD LYS A 10 26.114 4.450 12.111 1.00 0.00 C ATOM 167 CE LYS A 10 27.080 3.413 11.533 1.00 0.00 C ATOM 168 NZ LYS A 10 26.463 2.712 10.385 1.00 0.00 N ATOM 0 H LYS A 10 24.454 6.912 15.887 1.00 0.00 H new ATOM 0 HA LYS A 10 27.239 6.313 15.392 1.00 0.00 H new ATOM 0 HB2 LYS A 10 24.841 5.724 14.186 1.00 0.00 H new ATOM 0 HB3 LYS A 10 25.518 6.934 13.114 1.00 0.00 H new ATOM 0 HG2 LYS A 10 27.663 5.646 13.018 1.00 0.00 H new ATOM 0 HG3 LYS A 10 26.983 4.435 14.085 1.00 0.00 H new ATOM 0 HD2 LYS A 10 25.187 3.961 12.410 1.00 0.00 H new ATOM 0 HD3 LYS A 10 25.857 5.180 11.344 1.00 0.00 H new ATOM 0 HE2 LYS A 10 28.001 3.902 11.215 1.00 0.00 H new ATOM 0 HE3 LYS A 10 27.352 2.692 12.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 27.132 2.012 10.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 25.597 2.229 10.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 26.226 3.402 9.644 1.00 0.00 H new ATOM 182 N LEU A 11 26.053 9.300 14.848 1.00 0.00 N ATOM 183 CA LEU A 11 26.438 10.678 14.593 1.00 0.00 C ATOM 184 C LEU A 11 27.298 11.185 15.752 1.00 0.00 C ATOM 185 O LEU A 11 28.202 11.994 15.552 1.00 0.00 O ATOM 186 CB LEU A 11 25.203 11.538 14.322 1.00 0.00 C ATOM 187 CG LEU A 11 24.487 11.282 12.994 1.00 0.00 C ATOM 188 CD1 LEU A 11 23.063 11.843 13.023 1.00 0.00 C ATOM 189 CD2 LEU A 11 25.295 11.835 11.819 1.00 0.00 C ATOM 0 H LEU A 11 25.072 9.170 15.095 1.00 0.00 H new ATOM 0 HA LEU A 11 27.047 10.743 13.691 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.491 11.382 15.132 1.00 0.00 H new ATOM 0 HB3 LEU A 11 25.500 12.586 14.356 1.00 0.00 H new ATOM 0 HG LEU A 11 24.408 10.204 12.851 1.00 0.00 H new ATOM 0 HD11 LEU A 11 22.576 11.648 12.068 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.499 11.363 13.823 1.00 0.00 H new ATOM 0 HD13 LEU A 11 23.099 12.918 13.199 1.00 0.00 H new ATOM 0 HD21 LEU A 11 24.763 11.639 10.888 1.00 0.00 H new ATOM 0 HD22 LEU A 11 25.428 12.910 11.942 1.00 0.00 H new ATOM 0 HD23 LEU A 11 26.271 11.350 11.788 1.00 0.00 H new ATOM 201 N LYS A 12 26.986 10.687 16.940 1.00 0.00 N ATOM 202 CA LYS A 12 27.783 10.999 18.114 1.00 0.00 C ATOM 203 C LYS A 12 29.181 10.398 17.951 1.00 0.00 C ATOM 204 O LYS A 12 30.178 11.038 18.281 1.00 0.00 O ATOM 205 CB LYS A 12 27.063 10.545 19.386 1.00 0.00 C ATOM 206 CG LYS A 12 27.819 10.999 20.636 1.00 0.00 C ATOM 207 CD LYS A 12 27.069 10.597 21.907 1.00 0.00 C ATOM 208 CE LYS A 12 27.833 11.039 23.158 1.00 0.00 C ATOM 209 NZ LYS A 12 27.096 10.647 24.380 1.00 0.00 N ATOM 0 H LYS A 12 26.193 10.070 17.114 1.00 0.00 H new ATOM 0 HA LYS A 12 27.909 12.077 18.214 1.00 0.00 H new ATOM 0 HB2 LYS A 12 26.052 10.952 19.401 1.00 0.00 H new ATOM 0 HB3 LYS A 12 26.970 9.459 19.387 1.00 0.00 H new ATOM 0 HG2 LYS A 12 28.816 10.558 20.643 1.00 0.00 H new ATOM 0 HG3 LYS A 12 27.950 12.081 20.613 1.00 0.00 H new ATOM 0 HD2 LYS A 12 26.076 11.047 21.905 1.00 0.00 H new ATOM 0 HD3 LYS A 12 26.929 9.516 21.925 1.00 0.00 H new ATOM 0 HE2 LYS A 12 28.825 10.588 23.164 1.00 0.00 H new ATOM 0 HE3 LYS A 12 27.974 12.120 23.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 27.628 10.954 25.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 26.159 11.098 24.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 26.983 9.613 24.401 1.00 0.00 H new ATOM 223 N LYS A 13 29.209 9.176 17.441 1.00 0.00 N ATOM 224 CA LYS A 13 30.469 8.485 17.222 1.00 0.00 C ATOM 225 C LYS A 13 31.269 9.223 16.148 1.00 0.00 C ATOM 226 O LYS A 13 32.491 9.332 16.245 1.00 0.00 O ATOM 227 CB LYS A 13 30.221 7.010 16.900 1.00 0.00 C ATOM 228 CG LYS A 13 31.540 6.244 16.794 1.00 0.00 C ATOM 229 CD LYS A 13 31.292 4.749 16.576 1.00 0.00 C ATOM 230 CE LYS A 13 32.611 3.983 16.473 1.00 0.00 C ATOM 231 NZ LYS A 13 32.358 2.537 16.277 1.00 0.00 N ATOM 0 H LYS A 13 28.380 8.646 17.173 1.00 0.00 H new ATOM 0 HA LYS A 13 31.072 8.492 18.130 1.00 0.00 H new ATOM 0 HB2 LYS A 13 29.599 6.564 17.676 1.00 0.00 H new ATOM 0 HB3 LYS A 13 29.671 6.926 15.963 1.00 0.00 H new ATOM 0 HG2 LYS A 13 32.130 6.642 15.969 1.00 0.00 H new ATOM 0 HG3 LYS A 13 32.123 6.390 17.703 1.00 0.00 H new ATOM 0 HD2 LYS A 13 30.700 4.351 17.400 1.00 0.00 H new ATOM 0 HD3 LYS A 13 30.710 4.602 15.666 1.00 0.00 H new ATOM 0 HE2 LYS A 13 33.200 4.371 15.642 1.00 0.00 H new ATOM 0 HE3 LYS A 13 33.199 4.136 17.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 33.265 2.032 16.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 31.815 2.167 17.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 31.816 2.395 15.401 1.00 0.00 H new ATOM 245 N LEU A 14 30.549 9.709 15.148 1.00 0.00 N ATOM 246 CA LEU A 14 31.173 10.472 14.079 1.00 0.00 C ATOM 247 C LEU A 14 31.833 11.720 14.667 1.00 0.00 C ATOM 248 O LEU A 14 32.997 12.003 14.385 1.00 0.00 O ATOM 249 CB LEU A 14 30.157 10.776 12.976 1.00 0.00 C ATOM 250 CG LEU A 14 30.723 11.391 11.694 1.00 0.00 C ATOM 251 CD1 LEU A 14 31.591 10.381 10.939 1.00 0.00 C ATOM 252 CD2 LEU A 14 29.604 11.954 10.815 1.00 0.00 C ATOM 0 H LEU A 14 29.540 9.590 15.055 1.00 0.00 H new ATOM 0 HA LEU A 14 31.961 9.888 13.604 1.00 0.00 H new ATOM 0 HB2 LEU A 14 29.645 9.850 12.716 1.00 0.00 H new ATOM 0 HB3 LEU A 14 29.405 11.454 13.379 1.00 0.00 H new ATOM 0 HG LEU A 14 31.366 12.226 11.971 1.00 0.00 H new ATOM 0 HD11 LEU A 14 31.981 10.843 10.032 1.00 0.00 H new ATOM 0 HD12 LEU A 14 32.421 10.069 11.573 1.00 0.00 H new ATOM 0 HD13 LEU A 14 30.990 9.511 10.674 1.00 0.00 H new ATOM 0 HD21 LEU A 14 30.034 12.385 9.911 1.00 0.00 H new ATOM 0 HD22 LEU A 14 28.916 11.153 10.544 1.00 0.00 H new ATOM 0 HD23 LEU A 14 29.064 12.726 11.363 1.00 0.00 H new ATOM 264 N ARG A 15 31.063 12.434 15.475 1.00 0.00 N ATOM 265 CA ARG A 15 31.579 13.609 16.157 1.00 0.00 C ATOM 266 C ARG A 15 32.857 13.259 16.922 1.00 0.00 C ATOM 267 O ARG A 15 33.893 13.894 16.729 1.00 0.00 O ATOM 268 CB ARG A 15 30.548 14.177 17.134 1.00 0.00 C ATOM 269 CG ARG A 15 30.457 15.699 17.012 1.00 0.00 C ATOM 270 CD ARG A 15 29.506 16.277 18.062 1.00 0.00 C ATOM 271 NE ARG A 15 29.458 17.752 17.943 1.00 0.00 N ATOM 272 CZ ARG A 15 28.739 18.547 18.746 1.00 0.00 C ATOM 273 NH1 ARG A 15 27.981 18.013 19.715 1.00 0.00 N ATOM 274 NH2 ARG A 15 28.777 19.876 18.583 1.00 0.00 N ATOM 0 H ARG A 15 30.085 12.221 15.673 1.00 0.00 H new ATOM 0 HA ARG A 15 31.798 14.362 15.400 1.00 0.00 H new ATOM 0 HB2 ARG A 15 29.572 13.734 16.936 1.00 0.00 H new ATOM 0 HB3 ARG A 15 30.821 13.906 18.154 1.00 0.00 H new ATOM 0 HG2 ARG A 15 31.448 16.137 17.133 1.00 0.00 H new ATOM 0 HG3 ARG A 15 30.110 15.967 16.014 1.00 0.00 H new ATOM 0 HD2 ARG A 15 28.508 15.860 17.929 1.00 0.00 H new ATOM 0 HD3 ARG A 15 29.839 15.995 19.061 1.00 0.00 H new ATOM 0 HE ARG A 15 30.007 18.190 17.203 1.00 0.00 H new ATOM 0 HH11 ARG A 15 27.952 17.001 19.841 1.00 0.00 H new ATOM 0 HH12 ARG A 15 27.434 18.619 20.326 1.00 0.00 H new ATOM 0 HH21 ARG A 15 29.354 20.283 17.847 1.00 0.00 H new ATOM 0 HH22 ARG A 15 28.229 20.481 19.195 1.00 0.00 H new ATOM 288 N ASN A 16 32.742 12.252 17.774 1.00 0.00 N ATOM 289 CA ASN A 16 33.843 11.881 18.647 1.00 0.00 C ATOM 290 C ASN A 16 35.082 11.580 17.801 1.00 0.00 C ATOM 291 O ASN A 16 36.179 12.034 18.119 1.00 0.00 O ATOM 292 CB ASN A 16 33.506 10.624 19.454 1.00 0.00 C ATOM 293 CG ASN A 16 34.606 10.315 20.471 1.00 0.00 C ATOM 294 OD1 ASN A 16 35.490 9.506 20.242 1.00 0.00 O ATOM 295 ND2 ASN A 16 34.502 11.003 21.605 1.00 0.00 N ATOM 0 H ASN A 16 31.903 11.681 17.879 1.00 0.00 H new ATOM 0 HA ASN A 16 34.026 12.711 19.329 1.00 0.00 H new ATOM 0 HB2 ASN A 16 32.556 10.763 19.971 1.00 0.00 H new ATOM 0 HB3 ASN A 16 33.381 9.777 18.779 1.00 0.00 H new ATOM 0 HD21 ASN A 16 35.188 10.868 22.348 1.00 0.00 H new ATOM 0 HD22 ASN A 16 33.736 11.665 21.731 1.00 0.00 H new ATOM 302 N ALA A 17 34.863 10.817 16.739 1.00 0.00 N ATOM 303 CA ALA A 17 35.961 10.379 15.895 1.00 0.00 C ATOM 304 C ALA A 17 36.577 11.593 15.196 1.00 0.00 C ATOM 305 O ALA A 17 37.796 11.681 15.059 1.00 0.00 O ATOM 306 CB ALA A 17 35.454 9.330 14.903 1.00 0.00 C ATOM 0 H ALA A 17 33.942 10.492 16.445 1.00 0.00 H new ATOM 0 HA ALA A 17 36.743 9.912 16.493 1.00 0.00 H new ATOM 0 HB1 ALA A 17 36.277 9.001 14.269 1.00 0.00 H new ATOM 0 HB2 ALA A 17 35.053 8.476 15.449 1.00 0.00 H new ATOM 0 HB3 ALA A 17 34.670 9.765 14.283 1.00 0.00 H new ATOM 312 N LEU A 18 35.706 12.497 14.772 1.00 0.00 N ATOM 313 CA LEU A 18 36.145 13.677 14.047 1.00 0.00 C ATOM 314 C LEU A 18 37.014 14.539 14.965 1.00 0.00 C ATOM 315 O LEU A 18 38.041 15.067 14.538 1.00 0.00 O ATOM 316 CB LEU A 18 34.946 14.422 13.458 1.00 0.00 C ATOM 317 CG LEU A 18 35.265 15.701 12.682 1.00 0.00 C ATOM 318 CD1 LEU A 18 36.152 15.401 11.472 1.00 0.00 C ATOM 319 CD2 LEU A 18 33.983 16.436 12.286 1.00 0.00 C ATOM 0 H LEU A 18 34.698 12.436 14.917 1.00 0.00 H new ATOM 0 HA LEU A 18 36.763 13.393 13.195 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.412 13.742 12.794 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.265 14.674 14.271 1.00 0.00 H new ATOM 0 HG LEU A 18 35.828 16.367 13.336 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.364 16.327 10.938 1.00 0.00 H new ATOM 0 HD12 LEU A 18 37.087 14.954 11.808 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.637 14.708 10.807 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.238 17.342 11.736 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.372 15.789 11.657 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.424 16.702 13.183 1.00 0.00 H new ATOM 331 N LYS A 19 36.571 14.657 16.208 1.00 0.00 N ATOM 332 CA LYS A 19 37.281 15.469 17.182 1.00 0.00 C ATOM 333 C LYS A 19 38.634 14.822 17.489 1.00 0.00 C ATOM 334 O LYS A 19 39.622 15.520 17.712 1.00 0.00 O ATOM 335 CB LYS A 19 36.414 15.697 18.422 1.00 0.00 C ATOM 336 CG LYS A 19 37.094 16.662 19.395 1.00 0.00 C ATOM 337 CD LYS A 19 36.176 16.988 20.575 1.00 0.00 C ATOM 338 CE LYS A 19 36.858 17.947 21.552 1.00 0.00 C ATOM 339 NZ LYS A 19 35.961 18.256 22.688 1.00 0.00 N ATOM 0 H LYS A 19 35.729 14.204 16.563 1.00 0.00 H new ATOM 0 HA LYS A 19 37.485 16.460 16.776 1.00 0.00 H new ATOM 0 HB2 LYS A 19 35.445 16.098 18.124 1.00 0.00 H new ATOM 0 HB3 LYS A 19 36.226 14.745 18.919 1.00 0.00 H new ATOM 0 HG2 LYS A 19 38.021 16.221 19.762 1.00 0.00 H new ATOM 0 HG3 LYS A 19 37.362 17.581 18.874 1.00 0.00 H new ATOM 0 HD2 LYS A 19 35.251 17.434 20.208 1.00 0.00 H new ATOM 0 HD3 LYS A 19 35.903 16.069 21.093 1.00 0.00 H new ATOM 0 HE2 LYS A 19 37.782 17.502 21.921 1.00 0.00 H new ATOM 0 HE3 LYS A 19 37.131 18.867 21.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 36.440 18.908 23.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 35.090 18.700 22.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 35.721 17.377 23.190 1.00 0.00 H new ATOM 353 N LYS A 20 38.634 13.497 17.490 1.00 0.00 N ATOM 354 CA LYS A 20 39.854 12.750 17.743 1.00 0.00 C ATOM 355 C LYS A 20 40.846 13.002 16.606 1.00 0.00 C ATOM 356 O LYS A 20 42.050 13.103 16.839 1.00 0.00 O ATOM 357 CB LYS A 20 39.538 11.269 17.967 1.00 0.00 C ATOM 358 CG LYS A 20 40.732 10.543 18.589 1.00 0.00 C ATOM 359 CD LYS A 20 40.436 9.052 18.764 1.00 0.00 C ATOM 360 CE LYS A 20 41.624 8.328 19.400 1.00 0.00 C ATOM 361 NZ LYS A 20 41.321 6.890 19.577 1.00 0.00 N ATOM 0 H LYS A 20 37.809 12.922 17.320 1.00 0.00 H new ATOM 0 HA LYS A 20 40.328 13.094 18.662 1.00 0.00 H new ATOM 0 HB2 LYS A 20 38.670 11.173 18.619 1.00 0.00 H new ATOM 0 HB3 LYS A 20 39.277 10.801 17.018 1.00 0.00 H new ATOM 0 HG2 LYS A 20 41.610 10.671 17.956 1.00 0.00 H new ATOM 0 HG3 LYS A 20 40.968 10.987 19.556 1.00 0.00 H new ATOM 0 HD2 LYS A 20 39.551 8.924 19.388 1.00 0.00 H new ATOM 0 HD3 LYS A 20 40.210 8.606 17.795 1.00 0.00 H new ATOM 0 HE2 LYS A 20 42.507 8.445 18.772 1.00 0.00 H new ATOM 0 HE3 LYS A 20 41.857 8.778 20.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 42.138 6.414 20.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 40.491 6.784 20.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 41.121 6.461 18.651 1.00 0.00 H new ATOM 375 N LYS A 21 40.305 13.097 15.401 1.00 0.00 N ATOM 376 CA LYS A 21 41.131 13.303 14.223 1.00 0.00 C ATOM 377 C LYS A 21 41.696 14.724 14.244 1.00 0.00 C ATOM 378 O LYS A 21 42.860 14.938 13.908 1.00 0.00 O ATOM 379 CB LYS A 21 40.346 12.972 12.953 1.00 0.00 C ATOM 380 CG LYS A 21 40.181 11.459 12.789 1.00 0.00 C ATOM 381 CD LYS A 21 39.244 11.133 11.623 1.00 0.00 C ATOM 382 CE LYS A 21 39.100 9.621 11.442 1.00 0.00 C ATOM 383 NZ LYS A 21 38.250 9.318 10.269 1.00 0.00 N ATOM 0 H LYS A 21 39.304 13.035 15.214 1.00 0.00 H new ATOM 0 HA LYS A 21 41.981 12.621 14.230 1.00 0.00 H new ATOM 0 HB2 LYS A 21 39.365 13.446 12.993 1.00 0.00 H new ATOM 0 HB3 LYS A 21 40.862 13.381 12.085 1.00 0.00 H new ATOM 0 HG2 LYS A 21 41.155 11.000 12.617 1.00 0.00 H new ATOM 0 HG3 LYS A 21 39.785 11.031 13.710 1.00 0.00 H new ATOM 0 HD2 LYS A 21 38.265 11.576 11.804 1.00 0.00 H new ATOM 0 HD3 LYS A 21 39.631 11.578 10.706 1.00 0.00 H new ATOM 0 HE2 LYS A 21 40.083 9.169 11.312 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.663 9.181 12.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 38.163 8.287 10.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.306 9.733 10.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 38.683 9.721 9.413 1.00 0.00 H new ATOM 397 N LEU A 22 40.846 15.659 14.642 1.00 0.00 N ATOM 398 CA LEU A 22 41.238 17.057 14.689 1.00 0.00 C ATOM 399 C LEU A 22 42.269 17.257 15.801 1.00 0.00 C ATOM 400 O LEU A 22 43.168 18.086 15.678 1.00 0.00 O ATOM 401 CB LEU A 22 40.007 17.955 14.823 1.00 0.00 C ATOM 402 CG LEU A 22 39.089 18.023 13.602 1.00 0.00 C ATOM 403 CD1 LEU A 22 37.711 18.570 13.980 1.00 0.00 C ATOM 404 CD2 LEU A 22 39.736 18.829 12.473 1.00 0.00 C ATOM 0 H LEU A 22 39.886 15.475 14.935 1.00 0.00 H new ATOM 0 HA LEU A 22 41.717 17.349 13.754 1.00 0.00 H new ATOM 0 HB2 LEU A 22 39.421 17.609 15.674 1.00 0.00 H new ATOM 0 HB3 LEU A 22 40.343 18.965 15.057 1.00 0.00 H new ATOM 0 HG LEU A 22 38.941 17.009 13.230 1.00 0.00 H new ATOM 0 HD11 LEU A 22 37.079 18.608 13.093 1.00 0.00 H new ATOM 0 HD12 LEU A 22 37.253 17.919 14.725 1.00 0.00 H new ATOM 0 HD13 LEU A 22 37.818 19.573 14.392 1.00 0.00 H new ATOM 0 HD21 LEU A 22 39.062 18.862 11.617 1.00 0.00 H new ATOM 0 HD22 LEU A 22 39.934 19.844 12.818 1.00 0.00 H new ATOM 0 HD23 LEU A 22 40.673 18.356 12.179 1.00 0.00 H new ATOM 416 N LYS A 23 42.105 16.481 16.863 1.00 0.00 N ATOM 417 CA LYS A 23 43.055 16.505 17.962 1.00 0.00 C ATOM 418 C LYS A 23 44.380 15.894 17.497 1.00 0.00 C ATOM 419 O LYS A 23 45.449 16.420 17.803 1.00 0.00 O ATOM 420 CB LYS A 23 42.463 15.823 19.196 1.00 0.00 C ATOM 421 CG LYS A 23 43.477 15.789 20.343 1.00 0.00 C ATOM 422 CD LYS A 23 42.830 15.276 21.631 1.00 0.00 C ATOM 423 CE LYS A 23 43.872 15.111 22.739 1.00 0.00 C ATOM 424 NZ LYS A 23 43.240 14.595 23.973 1.00 0.00 N ATOM 0 H LYS A 23 41.328 15.832 16.985 1.00 0.00 H new ATOM 0 HA LYS A 23 43.264 17.531 18.264 1.00 0.00 H new ATOM 0 HB2 LYS A 23 41.566 16.354 19.514 1.00 0.00 H new ATOM 0 HB3 LYS A 23 42.159 14.807 18.944 1.00 0.00 H new ATOM 0 HG2 LYS A 23 44.316 15.148 20.073 1.00 0.00 H new ATOM 0 HG3 LYS A 23 43.880 16.789 20.507 1.00 0.00 H new ATOM 0 HD2 LYS A 23 42.056 15.971 21.955 1.00 0.00 H new ATOM 0 HD3 LYS A 23 42.341 14.320 21.441 1.00 0.00 H new ATOM 0 HE2 LYS A 23 44.655 14.427 22.411 1.00 0.00 H new ATOM 0 HE3 LYS A 23 44.350 16.069 22.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 43.934 14.601 24.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 42.432 15.198 24.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 42.909 13.622 23.813 1.00 0.00 H new ATOM 438 N GLY A 24 44.265 14.796 16.767 1.00 0.00 N ATOM 439 CA GLY A 24 45.435 14.017 16.396 1.00 0.00 C ATOM 440 C GLY A 24 45.914 13.156 17.567 1.00 0.00 C ATOM 441 O GLY A 24 47.114 13.051 17.815 1.00 0.00 O ATOM 0 H GLY A 24 43.379 14.426 16.422 1.00 0.00 H new ATOM 0 HA2 GLY A 24 45.197 13.379 15.545 1.00 0.00 H new ATOM 0 HA3 GLY A 24 46.236 14.685 16.080 1.00 0.00 H new ATOM 445 N GLU A 25 44.950 12.562 18.256 1.00 0.00 N ATOM 446 CA GLU A 25 45.246 11.815 19.466 1.00 0.00 C ATOM 447 C GLU A 25 45.930 10.491 19.118 1.00 0.00 C ATOM 448 O GLU A 25 45.541 9.819 18.164 1.00 0.00 O ATOM 449 CB GLU A 25 43.979 11.577 20.289 1.00 0.00 C ATOM 450 CG GLU A 25 44.324 11.135 21.712 1.00 0.00 C ATOM 451 CD GLU A 25 43.058 10.976 22.559 1.00 0.00 C ATOM 452 OE1 GLU A 25 42.514 12.024 22.967 1.00 0.00 O ATOM 453 OE2 GLU A 25 42.666 9.810 22.778 1.00 0.00 O ATOM 0 H GLU A 25 43.963 12.583 17.999 1.00 0.00 H new ATOM 0 HA GLU A 25 45.929 12.406 20.076 1.00 0.00 H new ATOM 0 HB2 GLU A 25 43.386 12.491 20.322 1.00 0.00 H new ATOM 0 HB3 GLU A 25 43.366 10.816 19.807 1.00 0.00 H new ATOM 0 HG2 GLU A 25 44.867 10.190 21.682 1.00 0.00 H new ATOM 0 HG3 GLU A 25 44.985 11.868 22.174 1.00 0.00 H new ATOM 460 N LYS A 26 46.938 10.156 19.911 1.00 0.00 N ATOM 461 CA LYS A 26 47.706 8.945 19.673 1.00 0.00 C ATOM 462 C LYS A 26 48.529 8.616 20.920 1.00 0.00 C ATOM 463 O LYS A 26 48.780 9.486 21.722 1.00 0.00 O ATOM 464 CB LYS A 26 48.544 9.084 18.401 1.00 0.00 C ATOM 465 CG LYS A 26 49.515 10.261 18.509 1.00 0.00 C ATOM 466 CD LYS A 26 50.383 10.374 17.254 1.00 0.00 C ATOM 467 CE LYS A 26 51.300 11.595 17.329 1.00 0.00 C ATOM 468 NZ LYS A 26 52.165 11.669 16.131 1.00 0.00 N ATOM 469 OXT LYS A 26 48.899 7.380 21.003 1.00 0.00 O ATOM 0 H LYS A 26 47.240 10.702 20.718 1.00 0.00 H new ATOM 0 HA LYS A 26 47.041 8.099 19.497 1.00 0.00 H new ATOM 0 HB2 LYS A 26 49.101 8.164 18.226 1.00 0.00 H new ATOM 0 HB3 LYS A 26 47.887 9.227 17.543 1.00 0.00 H new ATOM 0 HG2 LYS A 26 48.956 11.186 18.653 1.00 0.00 H new ATOM 0 HG3 LYS A 26 50.151 10.133 19.385 1.00 0.00 H new ATOM 0 HD2 LYS A 26 50.983 9.471 17.140 1.00 0.00 H new ATOM 0 HD3 LYS A 26 49.746 10.447 16.373 1.00 0.00 H new ATOM 0 HE2 LYS A 26 50.701 12.502 17.409 1.00 0.00 H new ATOM 0 HE3 LYS A 26 51.916 11.540 18.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 52.781 12.504 16.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 52.750 10.811 16.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 51.573 11.744 15.279 1.00 0.00 H new TER 483 LYS A 26