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+ 134:sc= 0.105 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc=-5.03e-05 USER MOD Single : A 6 MET CE :methyl -165:sc= -0.0094 (180deg=-0.277) 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+ -178:sc= 0.368 (180deg=0.365) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -167:sc= 0.958 (180deg=0.816) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 10.006 11.356 15.130 1.00 0.00 N ATOM 2 CA SER A 1 11.329 11.954 15.074 1.00 0.00 C ATOM 3 C SER A 1 12.022 11.571 13.765 1.00 0.00 C ATOM 4 O SER A 1 11.617 10.618 13.101 1.00 0.00 O ATOM 5 CB SER A 1 12.180 11.521 16.271 1.00 0.00 C ATOM 6 OG SER A 1 11.571 11.868 17.512 1.00 0.00 O ATOM 0 H1 SER A 1 9.859 10.925 16.065 1.00 0.00 H new ATOM 0 H2 SER A 1 9.286 12.090 14.970 1.00 0.00 H new ATOM 0 H3 SER A 1 9.924 10.625 14.395 1.00 0.00 H new ATOM 0 HA SER A 1 11.216 13.037 15.115 1.00 0.00 H new ATOM 0 HB2 SER A 1 12.337 10.443 16.233 1.00 0.00 H new ATOM 0 HB3 SER A 1 13.162 11.989 16.206 1.00 0.00 H new ATOM 0 HG SER A 1 12.143 11.574 18.251 1.00 0.00 H new ATOM 12 N MET A 2 13.052 12.334 13.434 1.00 0.00 N ATOM 13 CA MET A 2 13.796 12.095 12.208 1.00 0.00 C ATOM 14 C MET A 2 14.719 10.883 12.354 1.00 0.00 C ATOM 15 O MET A 2 14.965 10.165 11.386 1.00 0.00 O ATOM 16 CB MET A 2 14.628 13.332 11.866 1.00 0.00 C ATOM 17 CG MET A 2 13.729 14.506 11.474 1.00 0.00 C ATOM 18 SD MET A 2 14.722 15.956 11.160 1.00 0.00 S ATOM 19 CE MET A 2 13.439 17.126 10.744 1.00 0.00 C ATOM 0 H MET A 2 13.390 13.118 13.992 1.00 0.00 H new ATOM 0 HA MET A 2 13.085 11.892 11.407 1.00 0.00 H new ATOM 0 HB2 MET A 2 15.242 13.610 12.723 1.00 0.00 H new ATOM 0 HB3 MET A 2 15.309 13.101 11.047 1.00 0.00 H new ATOM 0 HG2 MET A 2 13.151 14.251 10.586 1.00 0.00 H new ATOM 0 HG3 MET A 2 13.015 14.710 12.272 1.00 0.00 H new ATOM 0 HE1 MET A 2 13.888 18.093 10.518 1.00 0.00 H new ATOM 0 HE2 MET A 2 12.889 16.769 9.873 1.00 0.00 H new ATOM 0 HE3 MET A 2 12.756 17.231 11.587 1.00 0.00 H new ATOM 29 N TRP A 3 15.205 10.693 13.572 1.00 0.00 N ATOM 30 CA TRP A 3 16.239 9.702 13.818 1.00 0.00 C ATOM 31 C TRP A 3 15.575 8.466 14.426 1.00 0.00 C ATOM 32 O TRP A 3 14.551 8.574 15.098 1.00 0.00 O ATOM 33 CB TRP A 3 17.350 10.278 14.699 1.00 0.00 C ATOM 34 CG TRP A 3 17.877 11.636 14.230 1.00 0.00 C ATOM 35 CD1 TRP A 3 18.903 11.881 13.404 1.00 0.00 C ATOM 36 CD2 TRP A 3 17.358 12.932 14.594 1.00 0.00 C ATOM 37 NE1 TRP A 3 19.083 13.236 13.209 1.00 0.00 N ATOM 38 CE2 TRP A 3 18.114 13.895 13.956 1.00 0.00 C ATOM 39 CE3 TRP A 3 16.286 13.280 15.433 1.00 0.00 C ATOM 40 CZ2 TRP A 3 17.878 15.269 14.093 1.00 0.00 C ATOM 41 CZ3 TRP A 3 16.063 14.656 15.559 1.00 0.00 C ATOM 42 CH2 TRP A 3 16.815 15.638 14.924 1.00 0.00 C ATOM 0 H TRP A 3 14.902 11.208 14.399 1.00 0.00 H new ATOM 0 HA TRP A 3 16.725 9.412 12.887 1.00 0.00 H new ATOM 0 HB2 TRP A 3 16.976 10.377 15.718 1.00 0.00 H new ATOM 0 HB3 TRP A 3 18.178 9.570 14.731 1.00 0.00 H new ATOM 0 HD1 TRP A 3 19.513 11.115 12.948 1.00 0.00 H new ATOM 0 HE1 TRP A 3 19.796 13.673 12.624 1.00 0.00 H new ATOM 0 HE3 TRP A 3 15.681 12.543 15.941 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 18.484 16.004 13.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 15.250 14.977 16.194 1.00 0.00 H new ATOM 0 HH2 TRP A 3 16.579 16.682 15.072 1.00 0.00 H new ATOM 53 N SER A 4 16.186 7.318 14.167 1.00 0.00 N ATOM 54 CA SER A 4 15.649 6.058 14.653 1.00 0.00 C ATOM 55 C SER A 4 16.766 5.018 14.754 1.00 0.00 C ATOM 56 O SER A 4 17.793 5.138 14.088 1.00 0.00 O ATOM 57 CB SER A 4 14.529 5.549 13.743 1.00 0.00 C ATOM 58 OG SER A 4 13.932 4.358 14.247 1.00 0.00 O ATOM 0 H SER A 4 17.047 7.235 13.627 1.00 0.00 H new ATOM 0 HA SER A 4 15.227 6.225 15.644 1.00 0.00 H new ATOM 0 HB2 SER A 4 13.767 6.321 13.640 1.00 0.00 H new ATOM 0 HB3 SER A 4 14.929 5.361 12.747 1.00 0.00 H new ATOM 0 HG SER A 4 13.221 4.066 13.639 1.00 0.00 H new ATOM 64 N GLY A 5 16.526 4.019 15.591 1.00 0.00 N ATOM 65 CA GLY A 5 17.485 2.942 15.764 1.00 0.00 C ATOM 66 C GLY A 5 18.647 3.382 16.659 1.00 0.00 C ATOM 67 O GLY A 5 18.581 3.243 17.879 1.00 0.00 O ATOM 0 H GLY A 5 15.681 3.933 16.156 1.00 0.00 H new ATOM 0 HA2 GLY A 5 16.990 2.076 16.204 1.00 0.00 H new ATOM 0 HA3 GLY A 5 17.867 2.631 14.792 1.00 0.00 H new ATOM 71 N MET A 6 19.682 3.903 16.017 1.00 0.00 N ATOM 72 CA MET A 6 20.842 4.392 16.742 1.00 0.00 C ATOM 73 C MET A 6 21.657 5.361 15.882 1.00 0.00 C ATOM 74 O MET A 6 22.884 5.395 15.973 1.00 0.00 O ATOM 75 CB MET A 6 21.722 3.210 17.153 1.00 0.00 C ATOM 76 CG MET A 6 22.164 2.404 15.930 1.00 0.00 C ATOM 77 SD MET A 6 23.024 0.928 16.449 1.00 0.00 S ATOM 78 CE MET A 6 24.564 1.644 16.999 1.00 0.00 C ATOM 0 H MET A 6 19.741 3.997 15.003 1.00 0.00 H new ATOM 0 HA MET A 6 20.496 4.924 17.628 1.00 0.00 H new ATOM 0 HB2 MET A 6 22.598 3.574 17.689 1.00 0.00 H new ATOM 0 HB3 MET A 6 21.173 2.565 17.839 1.00 0.00 H new ATOM 0 HG2 MET A 6 21.296 2.136 15.328 1.00 0.00 H new ATOM 0 HG3 MET A 6 22.814 3.011 15.300 1.00 0.00 H new ATOM 0 HE1 MET A 6 25.313 0.859 17.105 1.00 0.00 H new ATOM 0 HE2 MET A 6 24.907 2.376 16.267 1.00 0.00 H new ATOM 0 HE3 MET A 6 24.414 2.135 17.961 1.00 0.00 H new ATOM 88 N TRP A 7 20.944 6.124 15.067 1.00 0.00 N ATOM 89 CA TRP A 7 21.589 7.018 14.123 1.00 0.00 C ATOM 90 C TRP A 7 22.239 8.154 14.916 1.00 0.00 C ATOM 91 O TRP A 7 23.275 8.681 14.515 1.00 0.00 O ATOM 92 CB TRP A 7 20.594 7.516 13.072 1.00 0.00 C ATOM 93 CG TRP A 7 21.238 8.309 11.932 1.00 0.00 C ATOM 94 CD1 TRP A 7 22.539 8.408 11.627 1.00 0.00 C ATOM 95 CD2 TRP A 7 20.551 9.114 10.950 1.00 0.00 C ATOM 96 NE1 TRP A 7 22.741 9.214 10.526 1.00 0.00 N ATOM 97 CE2 TRP A 7 21.495 9.657 10.101 1.00 0.00 C ATOM 98 CE3 TRP A 7 19.180 9.374 10.785 1.00 0.00 C ATOM 99 CZ2 TRP A 7 21.167 10.495 9.028 1.00 0.00 C ATOM 100 CZ3 TRP A 7 18.870 10.213 9.707 1.00 0.00 C ATOM 101 CH2 TRP A 7 19.807 10.768 8.844 1.00 0.00 C ATOM 0 H TRP A 7 19.924 6.141 15.042 1.00 0.00 H new ATOM 0 HA TRP A 7 22.365 6.495 13.565 1.00 0.00 H new ATOM 0 HB2 TRP A 7 20.066 6.660 12.652 1.00 0.00 H new ATOM 0 HB3 TRP A 7 19.848 8.143 13.561 1.00 0.00 H new ATOM 0 HD1 TRP A 7 23.330 7.918 12.175 1.00 0.00 H new ATOM 0 HE1 TRP A 7 23.640 9.443 10.102 1.00 0.00 H new ATOM 0 HE3 TRP A 7 18.425 8.960 11.437 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 21.923 10.908 8.377 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 17.829 10.445 9.534 1.00 0.00 H new ATOM 0 HH2 TRP A 7 19.487 11.407 8.035 1.00 0.00 H new ATOM 112 N ARG A 8 21.603 8.498 16.026 1.00 0.00 N ATOM 113 CA ARG A 8 22.106 9.560 16.879 1.00 0.00 C ATOM 114 C ARG A 8 23.439 9.149 17.508 1.00 0.00 C ATOM 115 O ARG A 8 24.326 9.980 17.691 1.00 0.00 O ATOM 116 CB ARG A 8 21.109 9.895 17.990 1.00 0.00 C ATOM 117 CG ARG A 8 19.843 10.534 17.415 1.00 0.00 C ATOM 118 CD ARG A 8 18.875 10.934 18.531 1.00 0.00 C ATOM 119 NE ARG A 8 19.408 12.100 19.270 1.00 0.00 N ATOM 120 CZ ARG A 8 18.848 12.608 20.376 1.00 0.00 C ATOM 121 NH1 ARG A 8 17.702 12.093 20.844 1.00 0.00 N ATOM 122 NH2 ARG A 8 19.434 13.630 21.016 1.00 0.00 N ATOM 0 H ARG A 8 20.743 8.059 16.354 1.00 0.00 H new ATOM 0 HA ARG A 8 22.250 10.444 16.257 1.00 0.00 H new ATOM 0 HB2 ARG A 8 20.848 8.988 18.535 1.00 0.00 H new ATOM 0 HB3 ARG A 8 21.571 10.575 18.706 1.00 0.00 H new ATOM 0 HG2 ARG A 8 20.109 11.413 16.828 1.00 0.00 H new ATOM 0 HG3 ARG A 8 19.354 9.834 16.738 1.00 0.00 H new ATOM 0 HD2 ARG A 8 17.900 11.176 18.108 1.00 0.00 H new ATOM 0 HD3 ARG A 8 18.728 10.097 19.213 1.00 0.00 H new ATOM 0 HE ARG A 8 20.255 12.545 18.915 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.257 11.315 20.358 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.275 12.480 21.686 1.00 0.00 H new ATOM 0 HH21 ARG A 8 20.307 14.021 20.661 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.007 14.016 21.858 1.00 0.00 H new ATOM 136 N ARG A 9 23.538 7.865 17.822 1.00 0.00 N ATOM 137 CA ARG A 9 24.748 7.334 18.427 1.00 0.00 C ATOM 138 C ARG A 9 25.857 7.217 17.380 1.00 0.00 C ATOM 139 O ARG A 9 27.035 7.367 17.701 1.00 0.00 O ATOM 140 CB ARG A 9 24.495 5.959 19.047 1.00 0.00 C ATOM 141 CG ARG A 9 23.489 6.052 20.196 1.00 0.00 C ATOM 142 CD ARG A 9 23.340 4.704 20.906 1.00 0.00 C ATOM 143 NE ARG A 9 22.343 4.814 21.995 1.00 0.00 N ATOM 144 CZ ARG A 9 22.027 3.811 22.826 1.00 0.00 C ATOM 145 NH1 ARG A 9 22.615 2.615 22.688 1.00 0.00 N ATOM 146 NH2 ARG A 9 21.121 4.005 23.795 1.00 0.00 N ATOM 0 H ARG A 9 22.800 7.177 17.669 1.00 0.00 H new ATOM 0 HA ARG A 9 25.057 8.024 19.213 1.00 0.00 H new ATOM 0 HB2 ARG A 9 24.120 5.276 18.285 1.00 0.00 H new ATOM 0 HB3 ARG A 9 25.434 5.543 19.413 1.00 0.00 H new ATOM 0 HG2 ARG A 9 23.816 6.809 20.909 1.00 0.00 H new ATOM 0 HG3 ARG A 9 22.521 6.373 19.811 1.00 0.00 H new ATOM 0 HD2 ARG A 9 23.029 3.940 20.193 1.00 0.00 H new ATOM 0 HD3 ARG A 9 24.301 4.389 21.312 1.00 0.00 H new ATOM 0 HE ARG A 9 21.868 5.708 22.121 1.00 0.00 H new ATOM 0 HH11 ARG A 9 23.304 2.467 21.950 1.00 0.00 H new ATOM 0 HH12 ARG A 9 22.374 1.852 23.321 1.00 0.00 H new ATOM 0 HH21 ARG A 9 20.673 4.915 23.899 1.00 0.00 H new ATOM 0 HH22 ARG A 9 20.880 3.242 24.428 1.00 0.00 H new ATOM 160 N LYS A 10 25.442 6.951 16.150 1.00 0.00 N ATOM 161 CA LYS A 10 26.377 6.893 15.041 1.00 0.00 C ATOM 162 C LYS A 10 26.923 8.296 14.766 1.00 0.00 C ATOM 163 O LYS A 10 28.108 8.460 14.482 1.00 0.00 O ATOM 164 CB LYS A 10 25.724 6.239 13.822 1.00 0.00 C ATOM 165 CG LYS A 10 25.828 4.713 13.897 1.00 0.00 C ATOM 166 CD LYS A 10 25.104 4.056 12.721 1.00 0.00 C ATOM 167 CE LYS A 10 25.271 2.535 12.755 1.00 0.00 C ATOM 168 NZ LYS A 10 24.615 1.916 11.583 1.00 0.00 N ATOM 0 H LYS A 10 24.470 6.773 15.898 1.00 0.00 H new ATOM 0 HA LYS A 10 27.229 6.262 15.295 1.00 0.00 H new ATOM 0 HB2 LYS A 10 24.676 6.533 13.765 1.00 0.00 H new ATOM 0 HB3 LYS A 10 26.206 6.596 12.912 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.877 4.416 13.895 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.399 4.361 14.835 1.00 0.00 H new ATOM 0 HD2 LYS A 10 24.045 4.310 12.754 1.00 0.00 H new ATOM 0 HD3 LYS A 10 25.497 4.448 11.783 1.00 0.00 H new ATOM 0 HE2 LYS A 10 26.331 2.280 12.763 1.00 0.00 H new ATOM 0 HE3 LYS A 10 24.840 2.136 13.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 24.738 0.884 11.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 23.600 2.145 11.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 25.045 2.283 10.710 1.00 0.00 H new ATOM 182 N LEU A 11 26.032 9.272 14.860 1.00 0.00 N ATOM 183 CA LEU A 11 26.406 10.654 14.613 1.00 0.00 C ATOM 184 C LEU A 11 27.290 11.150 15.759 1.00 0.00 C ATOM 185 O LEU A 11 28.193 11.958 15.547 1.00 0.00 O ATOM 186 CB LEU A 11 25.162 11.513 14.381 1.00 0.00 C ATOM 187 CG LEU A 11 24.439 11.300 13.050 1.00 0.00 C ATOM 188 CD1 LEU A 11 22.990 11.783 13.129 1.00 0.00 C ATOM 189 CD2 LEU A 11 25.201 11.961 11.900 1.00 0.00 C ATOM 0 H LEU A 11 25.051 9.133 15.104 1.00 0.00 H new ATOM 0 HA LEU A 11 26.994 10.732 13.698 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.457 11.322 15.190 1.00 0.00 H new ATOM 0 HB3 LEU A 11 25.451 12.562 14.451 1.00 0.00 H new ATOM 0 HG LEU A 11 24.411 10.230 12.845 1.00 0.00 H new ATOM 0 HD11 LEU A 11 22.499 11.620 12.169 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.463 11.228 13.905 1.00 0.00 H new ATOM 0 HD13 LEU A 11 22.973 12.846 13.369 1.00 0.00 H new ATOM 0 HD21 LEU A 11 24.665 11.794 10.965 1.00 0.00 H new ATOM 0 HD22 LEU A 11 25.283 13.032 12.086 1.00 0.00 H new ATOM 0 HD23 LEU A 11 26.199 11.528 11.828 1.00 0.00 H new ATOM 201 N LYS A 12 27.001 10.645 16.949 1.00 0.00 N ATOM 202 CA LYS A 12 27.813 10.957 18.113 1.00 0.00 C ATOM 203 C LYS A 12 29.215 10.376 17.922 1.00 0.00 C ATOM 204 O LYS A 12 30.210 11.028 18.238 1.00 0.00 O ATOM 205 CB LYS A 12 27.121 10.485 19.393 1.00 0.00 C ATOM 206 CG LYS A 12 27.911 10.907 20.633 1.00 0.00 C ATOM 207 CD LYS A 12 27.187 10.488 21.913 1.00 0.00 C ATOM 208 CE LYS A 12 27.988 10.891 23.154 1.00 0.00 C ATOM 209 NZ LYS A 12 27.280 10.477 24.385 1.00 0.00 N ATOM 0 H LYS A 12 26.215 10.021 17.133 1.00 0.00 H new ATOM 0 HA LYS A 12 27.926 12.036 18.219 1.00 0.00 H new ATOM 0 HB2 LYS A 12 26.114 10.900 19.440 1.00 0.00 H new ATOM 0 HB3 LYS A 12 27.018 9.400 19.376 1.00 0.00 H new ATOM 0 HG2 LYS A 12 28.903 10.456 20.608 1.00 0.00 H new ATOM 0 HG3 LYS A 12 28.052 11.988 20.628 1.00 0.00 H new ATOM 0 HD2 LYS A 12 26.201 10.952 21.946 1.00 0.00 H new ATOM 0 HD3 LYS A 12 27.032 9.409 21.911 1.00 0.00 H new ATOM 0 HE2 LYS A 12 28.975 10.430 23.123 1.00 0.00 H new ATOM 0 HE3 LYS A 12 28.141 11.970 23.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 27.837 10.758 25.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 26.348 10.937 24.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 27.156 9.444 24.384 1.00 0.00 H new ATOM 223 N LYS A 13 29.250 9.157 17.405 1.00 0.00 N ATOM 224 CA LYS A 13 30.515 8.480 17.171 1.00 0.00 C ATOM 225 C LYS A 13 31.299 9.232 16.094 1.00 0.00 C ATOM 226 O LYS A 13 32.520 9.354 16.182 1.00 0.00 O ATOM 227 CB LYS A 13 30.279 7.005 16.841 1.00 0.00 C ATOM 228 CG LYS A 13 31.605 6.255 16.702 1.00 0.00 C ATOM 229 CD LYS A 13 31.369 4.762 16.462 1.00 0.00 C ATOM 230 CE LYS A 13 32.695 4.014 16.314 1.00 0.00 C ATOM 231 NZ LYS A 13 32.455 2.572 16.084 1.00 0.00 N ATOM 0 H LYS A 13 28.424 8.620 17.142 1.00 0.00 H new ATOM 0 HA LYS A 13 31.125 8.488 18.075 1.00 0.00 H new ATOM 0 HB2 LYS A 13 29.677 6.545 17.625 1.00 0.00 H new ATOM 0 HB3 LYS A 13 29.712 6.922 15.914 1.00 0.00 H new ATOM 0 HG2 LYS A 13 32.179 6.674 15.875 1.00 0.00 H new ATOM 0 HG3 LYS A 13 32.201 6.392 17.605 1.00 0.00 H new ATOM 0 HD2 LYS A 13 30.801 4.342 17.292 1.00 0.00 H new ATOM 0 HD3 LYS A 13 30.768 4.625 15.563 1.00 0.00 H new ATOM 0 HE2 LYS A 13 33.263 4.431 15.483 1.00 0.00 H new ATOM 0 HE3 LYS A 13 33.298 4.149 17.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 33.366 2.080 15.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 31.932 2.174 16.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 31.899 2.447 15.214 1.00 0.00 H new ATOM 245 N LEU A 14 30.565 9.719 15.103 1.00 0.00 N ATOM 246 CA LEU A 14 31.171 10.492 14.033 1.00 0.00 C ATOM 247 C LEU A 14 31.828 11.742 14.623 1.00 0.00 C ATOM 248 O LEU A 14 32.992 12.027 14.342 1.00 0.00 O ATOM 249 CB LEU A 14 30.142 10.796 12.943 1.00 0.00 C ATOM 250 CG LEU A 14 30.691 11.424 11.659 1.00 0.00 C ATOM 251 CD1 LEU A 14 31.567 10.431 10.894 1.00 0.00 C ATOM 252 CD2 LEU A 14 29.558 11.975 10.791 1.00 0.00 C ATOM 0 H LEU A 14 29.556 9.593 15.019 1.00 0.00 H new ATOM 0 HA LEU A 14 31.958 9.916 13.545 1.00 0.00 H new ATOM 0 HB2 LEU A 14 29.634 9.868 12.682 1.00 0.00 H new ATOM 0 HB3 LEU A 14 29.389 11.466 13.358 1.00 0.00 H new ATOM 0 HG LEU A 14 31.325 12.267 11.935 1.00 0.00 H new ATOM 0 HD11 LEU A 14 31.944 10.902 9.986 1.00 0.00 H new ATOM 0 HD12 LEU A 14 32.406 10.128 11.521 1.00 0.00 H new ATOM 0 HD13 LEU A 14 30.977 9.554 10.629 1.00 0.00 H new ATOM 0 HD21 LEU A 14 29.975 12.416 9.885 1.00 0.00 H new ATOM 0 HD22 LEU A 14 28.879 11.166 10.522 1.00 0.00 H new ATOM 0 HD23 LEU A 14 29.011 12.737 11.347 1.00 0.00 H new ATOM 264 N ARG A 15 31.055 12.454 15.430 1.00 0.00 N ATOM 265 CA ARG A 15 31.568 13.631 16.111 1.00 0.00 C ATOM 266 C ARG A 15 32.850 13.287 16.873 1.00 0.00 C ATOM 267 O ARG A 15 33.882 13.927 16.678 1.00 0.00 O ATOM 268 CB ARG A 15 30.535 14.193 17.092 1.00 0.00 C ATOM 269 CG ARG A 15 30.436 15.714 16.971 1.00 0.00 C ATOM 270 CD ARG A 15 29.474 16.286 18.014 1.00 0.00 C ATOM 271 NE ARG A 15 29.393 17.757 17.876 1.00 0.00 N ATOM 272 CZ ARG A 15 28.634 18.543 18.652 1.00 0.00 C ATOM 273 NH1 ARG A 15 27.884 18.004 19.622 1.00 0.00 N ATOM 274 NH2 ARG A 15 28.628 19.869 18.458 1.00 0.00 N ATOM 0 H ARG A 15 30.078 12.239 15.628 1.00 0.00 H new ATOM 0 HA ARG A 15 31.783 14.385 15.354 1.00 0.00 H new ATOM 0 HB2 ARG A 15 29.561 13.745 16.896 1.00 0.00 H new ATOM 0 HB3 ARG A 15 30.811 13.923 18.111 1.00 0.00 H new ATOM 0 HG2 ARG A 15 31.423 16.158 17.100 1.00 0.00 H new ATOM 0 HG3 ARG A 15 30.095 15.981 15.971 1.00 0.00 H new ATOM 0 HD2 ARG A 15 28.485 15.846 17.888 1.00 0.00 H new ATOM 0 HD3 ARG A 15 29.814 16.025 19.016 1.00 0.00 H new ATOM 0 HE ARG A 15 29.949 18.200 17.145 1.00 0.00 H new ATOM 0 HH11 ARG A 15 27.890 16.995 19.770 1.00 0.00 H new ATOM 0 HH12 ARG A 15 27.307 18.603 20.212 1.00 0.00 H new ATOM 0 HH21 ARG A 15 29.201 20.279 17.720 1.00 0.00 H new ATOM 0 HH22 ARG A 15 28.051 20.468 19.048 1.00 0.00 H new ATOM 288 N ASN A 16 32.741 12.277 17.724 1.00 0.00 N ATOM 289 CA ASN A 16 33.850 11.905 18.588 1.00 0.00 C ATOM 290 C ASN A 16 35.082 11.611 17.731 1.00 0.00 C ATOM 291 O ASN A 16 36.184 12.059 18.047 1.00 0.00 O ATOM 292 CB ASN A 16 33.521 10.645 19.392 1.00 0.00 C ATOM 293 CG ASN A 16 34.629 10.335 20.400 1.00 0.00 C ATOM 294 OD1 ASN A 16 35.517 9.532 20.160 1.00 0.00 O ATOM 295 ND2 ASN A 16 34.530 11.013 21.539 1.00 0.00 N ATOM 0 H ASN A 16 31.903 11.705 17.834 1.00 0.00 H new ATOM 0 HA ASN A 16 34.037 12.732 19.273 1.00 0.00 H new ATOM 0 HB2 ASN A 16 32.575 10.780 19.916 1.00 0.00 H new ATOM 0 HB3 ASN A 16 33.393 9.800 18.715 1.00 0.00 H new ATOM 0 HD21 ASN A 16 35.222 10.876 22.276 1.00 0.00 H new ATOM 0 HD22 ASN A 16 33.762 11.670 21.676 1.00 0.00 H new ATOM 302 N ALA A 17 34.855 10.861 16.662 1.00 0.00 N ATOM 303 CA ALA A 17 35.948 10.411 15.818 1.00 0.00 C ATOM 304 C ALA A 17 36.564 11.615 15.101 1.00 0.00 C ATOM 305 O ALA A 17 37.776 11.672 14.903 1.00 0.00 O ATOM 306 CB ALA A 17 35.437 9.350 14.842 1.00 0.00 C ATOM 0 H ALA A 17 33.930 10.554 16.362 1.00 0.00 H new ATOM 0 HA ALA A 17 36.731 9.950 16.420 1.00 0.00 H new ATOM 0 HB1 ALA A 17 36.258 9.013 14.209 1.00 0.00 H new ATOM 0 HB2 ALA A 17 35.038 8.503 15.401 1.00 0.00 H new ATOM 0 HB3 ALA A 17 34.650 9.777 14.220 1.00 0.00 H new ATOM 312 N LEU A 18 35.698 12.548 14.732 1.00 0.00 N ATOM 313 CA LEU A 18 36.137 13.736 14.018 1.00 0.00 C ATOM 314 C LEU A 18 37.005 14.590 14.944 1.00 0.00 C ATOM 315 O LEU A 18 38.030 15.123 14.523 1.00 0.00 O ATOM 316 CB LEU A 18 34.937 14.484 13.435 1.00 0.00 C ATOM 317 CG LEU A 18 35.255 15.776 12.681 1.00 0.00 C ATOM 318 CD1 LEU A 18 36.158 15.501 11.476 1.00 0.00 C ATOM 319 CD2 LEU A 18 33.972 16.507 12.278 1.00 0.00 C ATOM 0 H LEU A 18 34.695 12.506 14.914 1.00 0.00 H new ATOM 0 HA LEU A 18 36.757 13.461 13.164 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.409 13.812 12.758 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.251 14.721 14.249 1.00 0.00 H new ATOM 0 HG LEU A 18 35.805 16.435 13.353 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.368 16.437 10.958 1.00 0.00 H new ATOM 0 HD12 LEU A 18 37.093 15.056 11.816 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.656 14.814 10.795 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.227 17.422 11.744 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.375 15.864 11.632 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.399 16.756 13.171 1.00 0.00 H new ATOM 331 N LYS A 19 36.561 14.695 16.188 1.00 0.00 N ATOM 332 CA LYS A 19 37.270 15.496 17.171 1.00 0.00 C ATOM 333 C LYS A 19 38.614 14.836 17.486 1.00 0.00 C ATOM 334 O LYS A 19 39.611 15.522 17.705 1.00 0.00 O ATOM 335 CB LYS A 19 36.395 15.730 18.404 1.00 0.00 C ATOM 336 CG LYS A 19 37.058 16.718 19.367 1.00 0.00 C ATOM 337 CD LYS A 19 36.142 17.024 20.554 1.00 0.00 C ATOM 338 CE LYS A 19 36.806 18.008 21.519 1.00 0.00 C ATOM 339 NZ LYS A 19 35.917 18.287 22.668 1.00 0.00 N ATOM 0 H LYS A 19 35.719 14.238 16.538 1.00 0.00 H new ATOM 0 HA LYS A 19 37.487 16.486 16.771 1.00 0.00 H new ATOM 0 HB2 LYS A 19 35.422 16.113 18.097 1.00 0.00 H new ATOM 0 HB3 LYS A 19 36.218 14.783 18.914 1.00 0.00 H new ATOM 0 HG2 LYS A 19 38.000 16.304 19.727 1.00 0.00 H new ATOM 0 HG3 LYS A 19 37.296 17.641 18.839 1.00 0.00 H new ATOM 0 HD2 LYS A 19 35.201 17.441 20.194 1.00 0.00 H new ATOM 0 HD3 LYS A 19 35.901 16.100 21.080 1.00 0.00 H new ATOM 0 HE2 LYS A 19 37.751 17.597 21.874 1.00 0.00 H new ATOM 0 HE3 LYS A 19 37.039 18.937 20.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 36.383 18.957 23.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 35.026 18.700 22.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 35.716 17.401 23.175 1.00 0.00 H new ATOM 353 N LYS A 20 38.597 13.511 17.500 1.00 0.00 N ATOM 354 CA LYS A 20 39.809 12.749 17.756 1.00 0.00 C ATOM 355 C LYS A 20 40.781 12.940 16.589 1.00 0.00 C ATOM 356 O LYS A 20 41.993 12.996 16.790 1.00 0.00 O ATOM 357 CB LYS A 20 39.470 11.285 18.042 1.00 0.00 C ATOM 358 CG LYS A 20 40.664 10.558 18.665 1.00 0.00 C ATOM 359 CD LYS A 20 40.322 9.097 18.962 1.00 0.00 C ATOM 360 CE LYS A 20 41.508 8.377 19.607 1.00 0.00 C ATOM 361 NZ LYS A 20 41.161 6.969 19.902 1.00 0.00 N ATOM 0 H LYS A 20 37.764 12.945 17.338 1.00 0.00 H new ATOM 0 HA LYS A 20 40.310 13.117 18.652 1.00 0.00 H new ATOM 0 HB2 LYS A 20 38.615 11.231 18.716 1.00 0.00 H new ATOM 0 HB3 LYS A 20 39.179 10.788 17.117 1.00 0.00 H new ATOM 0 HG2 LYS A 20 41.517 10.605 17.988 1.00 0.00 H new ATOM 0 HG3 LYS A 20 40.960 11.060 19.586 1.00 0.00 H new ATOM 0 HD2 LYS A 20 39.458 9.049 19.625 1.00 0.00 H new ATOM 0 HD3 LYS A 20 40.043 8.590 18.038 1.00 0.00 H new ATOM 0 HE2 LYS A 20 42.370 8.413 18.940 1.00 0.00 H new ATOM 0 HE3 LYS A 20 41.795 8.887 20.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 41.965 6.504 20.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 40.331 6.940 20.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 40.943 6.472 19.015 1.00 0.00 H new ATOM 375 N LYS A 21 40.212 13.033 15.396 1.00 0.00 N ATOM 376 CA LYS A 21 41.014 13.221 14.199 1.00 0.00 C ATOM 377 C LYS A 21 41.684 14.595 14.249 1.00 0.00 C ATOM 378 O LYS A 21 42.861 14.728 13.917 1.00 0.00 O ATOM 379 CB LYS A 21 40.164 12.996 12.946 1.00 0.00 C ATOM 380 CG LYS A 21 40.872 13.535 11.700 1.00 0.00 C ATOM 381 CD LYS A 21 40.124 13.131 10.428 1.00 0.00 C ATOM 382 CE LYS A 21 40.836 13.664 9.182 1.00 0.00 C ATOM 383 NZ LYS A 21 40.114 13.252 7.958 1.00 0.00 N ATOM 0 H LYS A 21 39.206 12.982 15.233 1.00 0.00 H new ATOM 0 HA LYS A 21 41.812 12.480 14.154 1.00 0.00 H new ATOM 0 HB2 LYS A 21 39.965 11.931 12.824 1.00 0.00 H new ATOM 0 HB3 LYS A 21 39.199 13.490 13.063 1.00 0.00 H new ATOM 0 HG2 LYS A 21 40.940 14.621 11.757 1.00 0.00 H new ATOM 0 HG3 LYS A 21 41.892 13.153 11.663 1.00 0.00 H new ATOM 0 HD2 LYS A 21 40.052 12.045 10.374 1.00 0.00 H new ATOM 0 HD3 LYS A 21 39.105 13.517 10.462 1.00 0.00 H new ATOM 0 HE2 LYS A 21 40.896 14.751 9.227 1.00 0.00 H new ATOM 0 HE3 LYS A 21 41.859 13.289 9.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 40.610 13.621 7.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 40.078 12.214 7.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 39.146 13.631 7.982 1.00 0.00 H new ATOM 397 N LEU A 22 40.906 15.583 14.666 1.00 0.00 N ATOM 398 CA LEU A 22 41.363 16.961 14.632 1.00 0.00 C ATOM 399 C LEU A 22 42.418 17.171 15.721 1.00 0.00 C ATOM 400 O LEU A 22 43.473 17.750 15.466 1.00 0.00 O ATOM 401 CB LEU A 22 40.177 17.923 14.731 1.00 0.00 C ATOM 402 CG LEU A 22 39.251 17.971 13.514 1.00 0.00 C ATOM 403 CD1 LEU A 22 37.886 18.554 13.887 1.00 0.00 C ATOM 404 CD2 LEU A 22 39.902 18.734 12.358 1.00 0.00 C ATOM 0 H LEU A 22 39.961 15.456 15.029 1.00 0.00 H new ATOM 0 HA LEU A 22 41.841 17.180 13.677 1.00 0.00 H new ATOM 0 HB2 LEU A 22 39.584 17.649 15.604 1.00 0.00 H new ATOM 0 HB3 LEU A 22 40.562 18.927 14.910 1.00 0.00 H new ATOM 0 HG LEU A 22 39.084 16.950 13.172 1.00 0.00 H new ATOM 0 HD11 LEU A 22 37.247 18.577 13.004 1.00 0.00 H new ATOM 0 HD12 LEU A 22 37.423 17.934 14.654 1.00 0.00 H new ATOM 0 HD13 LEU A 22 38.015 19.567 14.268 1.00 0.00 H new ATOM 0 HD21 LEU A 22 39.222 18.753 11.506 1.00 0.00 H new ATOM 0 HD22 LEU A 22 40.119 19.755 12.672 1.00 0.00 H new ATOM 0 HD23 LEU A 22 40.829 18.238 12.071 1.00 0.00 H new ATOM 416 N LYS A 23 42.094 16.690 16.912 1.00 0.00 N ATOM 417 CA LYS A 23 42.929 16.944 18.074 1.00 0.00 C ATOM 418 C LYS A 23 44.140 16.011 18.042 1.00 0.00 C ATOM 419 O LYS A 23 45.276 16.457 18.198 1.00 0.00 O ATOM 420 CB LYS A 23 42.106 16.839 19.359 1.00 0.00 C ATOM 421 CG LYS A 23 42.958 17.175 20.586 1.00 0.00 C ATOM 422 CD LYS A 23 42.098 17.235 21.850 1.00 0.00 C ATOM 423 CE LYS A 23 42.966 17.445 23.092 1.00 0.00 C ATOM 424 NZ LYS A 23 42.142 17.362 24.320 1.00 0.00 N ATOM 0 H LYS A 23 41.265 16.126 17.098 1.00 0.00 H new ATOM 0 HA LYS A 23 43.312 17.964 18.051 1.00 0.00 H new ATOM 0 HB2 LYS A 23 41.255 17.518 19.306 1.00 0.00 H new ATOM 0 HB3 LYS A 23 41.704 15.830 19.456 1.00 0.00 H new ATOM 0 HG2 LYS A 23 43.739 16.424 20.708 1.00 0.00 H new ATOM 0 HG3 LYS A 23 43.457 18.132 20.436 1.00 0.00 H new ATOM 0 HD2 LYS A 23 41.376 18.047 21.765 1.00 0.00 H new ATOM 0 HD3 LYS A 23 41.529 16.311 21.951 1.00 0.00 H new ATOM 0 HE2 LYS A 23 43.754 16.692 23.124 1.00 0.00 H new ATOM 0 HE3 LYS A 23 43.456 18.417 23.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 42.688 17.720 25.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 41.283 17.936 24.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 41.875 16.372 24.493 1.00 0.00 H new ATOM 438 N GLY A 24 43.857 14.733 17.838 1.00 0.00 N ATOM 439 CA GLY A 24 44.909 13.733 17.777 1.00 0.00 C ATOM 440 C GLY A 24 45.197 13.153 19.163 1.00 0.00 C ATOM 441 O GLY A 24 46.335 13.185 19.629 1.00 0.00 O ATOM 0 H GLY A 24 42.913 14.367 17.713 1.00 0.00 H new ATOM 0 HA2 GLY A 24 44.615 12.932 17.098 1.00 0.00 H new ATOM 0 HA3 GLY A 24 45.816 14.179 17.370 1.00 0.00 H new ATOM 445 N GLU A 25 44.147 12.635 19.782 1.00 0.00 N ATOM 446 CA GLU A 25 44.288 11.968 21.064 1.00 0.00 C ATOM 447 C GLU A 25 44.623 10.489 20.859 1.00 0.00 C ATOM 448 O GLU A 25 44.350 9.928 19.799 1.00 0.00 O ATOM 449 CB GLU A 25 43.024 12.131 21.910 1.00 0.00 C ATOM 450 CG GLU A 25 42.702 13.610 22.137 1.00 0.00 C ATOM 451 CD GLU A 25 41.614 13.778 23.198 1.00 0.00 C ATOM 452 OE1 GLU A 25 40.553 13.139 23.030 1.00 0.00 O ATOM 453 OE2 GLU A 25 41.868 14.541 24.155 1.00 0.00 O ATOM 0 H GLU A 25 43.194 12.664 19.419 1.00 0.00 H new ATOM 0 HA GLU A 25 45.110 12.436 21.605 1.00 0.00 H new ATOM 0 HB2 GLU A 25 42.185 11.645 21.413 1.00 0.00 H new ATOM 0 HB3 GLU A 25 43.158 11.633 22.870 1.00 0.00 H new ATOM 0 HG2 GLU A 25 43.603 14.138 22.448 1.00 0.00 H new ATOM 0 HG3 GLU A 25 42.375 14.062 21.201 1.00 0.00 H new ATOM 460 N LYS A 26 45.210 9.900 21.889 1.00 0.00 N ATOM 461 CA LYS A 26 45.477 8.471 21.882 1.00 0.00 C ATOM 462 C LYS A 26 44.149 7.710 21.869 1.00 0.00 C ATOM 463 O LYS A 26 43.899 6.954 20.959 1.00 0.00 O ATOM 464 CB LYS A 26 46.391 8.091 23.048 1.00 0.00 C ATOM 465 CG LYS A 26 46.796 6.617 22.970 1.00 0.00 C ATOM 466 CD LYS A 26 47.759 6.252 24.102 1.00 0.00 C ATOM 467 CE LYS A 26 48.155 4.776 24.028 1.00 0.00 C ATOM 468 NZ LYS A 26 49.087 4.435 25.127 1.00 0.00 N ATOM 469 OXT LYS A 26 43.383 7.957 22.880 1.00 0.00 O ATOM 0 H LYS A 26 45.509 10.386 22.735 1.00 0.00 H new ATOM 0 HA LYS A 26 46.017 8.188 20.979 1.00 0.00 H new ATOM 0 HB2 LYS A 26 47.283 8.718 23.035 1.00 0.00 H new ATOM 0 HB3 LYS A 26 45.881 8.282 23.992 1.00 0.00 H new ATOM 0 HG2 LYS A 26 45.907 5.989 23.027 1.00 0.00 H new ATOM 0 HG3 LYS A 26 47.267 6.416 22.008 1.00 0.00 H new ATOM 0 HD2 LYS A 26 48.651 6.875 24.041 1.00 0.00 H new ATOM 0 HD3 LYS A 26 47.291 6.459 25.064 1.00 0.00 H new ATOM 0 HE2 LYS A 26 47.264 4.151 24.091 1.00 0.00 H new ATOM 0 HE3 LYS A 26 48.624 4.567 23.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 49.346 3.430 25.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 49.944 5.019 25.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 48.626 4.616 26.042 1.00 0.00 H new TER 483 LYS A 26