USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 239 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 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 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 18.287 -1.319 -6.978 1.00 0.00 N ATOM 2 CA SER A 1 18.514 -1.647 -5.582 1.00 0.00 C ATOM 3 C SER A 1 18.252 -0.419 -4.706 1.00 0.00 C ATOM 4 O SER A 1 17.400 -0.453 -3.821 1.00 0.00 O ATOM 5 CB SER A 1 19.937 -2.163 -5.360 1.00 0.00 C ATOM 6 OG SER A 1 20.198 -3.347 -6.109 1.00 0.00 O ATOM 0 H1 SER A 1 18.467 -2.158 -7.565 1.00 0.00 H new ATOM 0 H2 SER A 1 17.302 -1.011 -7.107 1.00 0.00 H new ATOM 0 H3 SER A 1 18.929 -0.552 -7.263 1.00 0.00 H new ATOM 0 HA SER A 1 17.822 -2.441 -5.301 1.00 0.00 H new ATOM 0 HB2 SER A 1 20.651 -1.390 -5.643 1.00 0.00 H new ATOM 0 HB3 SER A 1 20.089 -2.364 -4.299 1.00 0.00 H new ATOM 0 HG SER A 1 21.117 -3.644 -5.942 1.00 0.00 H new ATOM 12 N LEU A 2 19.004 0.637 -4.985 1.00 0.00 N ATOM 13 CA LEU A 2 18.864 1.874 -4.234 1.00 0.00 C ATOM 14 C LEU A 2 18.496 3.008 -5.193 1.00 0.00 C ATOM 15 O LEU A 2 19.269 3.948 -5.374 1.00 0.00 O ATOM 16 CB LEU A 2 20.126 2.147 -3.413 1.00 0.00 C ATOM 17 CG LEU A 2 20.151 1.552 -2.004 1.00 0.00 C ATOM 18 CD1 LEU A 2 19.042 2.150 -1.136 1.00 0.00 C ATOM 19 CD2 LEU A 2 20.079 0.024 -2.053 1.00 0.00 C ATOM 0 H LEU A 2 19.711 0.661 -5.720 1.00 0.00 H new ATOM 0 HA LEU A 2 18.053 1.792 -3.511 1.00 0.00 H new ATOM 0 HB2 LEU A 2 20.984 1.762 -3.964 1.00 0.00 H new ATOM 0 HB3 LEU A 2 20.257 3.226 -3.333 1.00 0.00 H new ATOM 0 HG LEU A 2 21.101 1.815 -1.539 1.00 0.00 H new ATOM 0 HD11 LEU A 2 19.082 1.710 -0.140 1.00 0.00 H new ATOM 0 HD12 LEU A 2 19.180 3.229 -1.062 1.00 0.00 H new ATOM 0 HD13 LEU A 2 18.073 1.938 -1.587 1.00 0.00 H new ATOM 0 HD21 LEU A 2 20.098 -0.374 -1.038 1.00 0.00 H new ATOM 0 HD22 LEU A 2 19.155 -0.281 -2.545 1.00 0.00 H new ATOM 0 HD23 LEU A 2 20.932 -0.363 -2.611 1.00 0.00 H new ATOM 31 N LYS A 3 17.315 2.883 -5.782 1.00 0.00 N ATOM 32 CA LYS A 3 16.835 3.886 -6.717 1.00 0.00 C ATOM 33 C LYS A 3 15.307 3.938 -6.662 1.00 0.00 C ATOM 34 O LYS A 3 14.731 4.962 -6.299 1.00 0.00 O ATOM 35 CB LYS A 3 17.392 3.622 -8.117 1.00 0.00 C ATOM 36 CG LYS A 3 18.186 4.826 -8.627 1.00 0.00 C ATOM 37 CD LYS A 3 18.494 4.689 -10.120 1.00 0.00 C ATOM 38 CE LYS A 3 17.495 5.486 -10.961 1.00 0.00 C ATOM 39 NZ LYS A 3 17.979 6.870 -11.165 1.00 0.00 N ATOM 0 H LYS A 3 16.677 2.102 -5.629 1.00 0.00 H new ATOM 0 HA LYS A 3 17.198 4.875 -6.436 1.00 0.00 H new ATOM 0 HB2 LYS A 3 18.033 2.741 -8.097 1.00 0.00 H new ATOM 0 HB3 LYS A 3 16.573 3.405 -8.803 1.00 0.00 H new ATOM 0 HG2 LYS A 3 17.619 5.740 -8.452 1.00 0.00 H new ATOM 0 HG3 LYS A 3 19.117 4.916 -8.067 1.00 0.00 H new ATOM 0 HD2 LYS A 3 19.506 5.041 -10.320 1.00 0.00 H new ATOM 0 HD3 LYS A 3 18.460 3.638 -10.407 1.00 0.00 H new ATOM 0 HE2 LYS A 3 17.352 4.999 -11.925 1.00 0.00 H new ATOM 0 HE3 LYS A 3 16.525 5.503 -10.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 17.290 7.398 -11.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 18.093 7.337 -10.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 18.894 6.848 -11.658 1.00 0.00 H new ATOM 53 N GLY A 4 14.695 2.822 -7.028 1.00 0.00 N ATOM 54 CA GLY A 4 13.245 2.728 -7.025 1.00 0.00 C ATOM 55 C GLY A 4 12.790 1.271 -6.923 1.00 0.00 C ATOM 56 O GLY A 4 12.182 0.740 -7.851 1.00 0.00 O ATOM 0 H GLY A 4 15.177 1.975 -7.329 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.842 3.298 -6.188 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.846 3.174 -7.936 1.00 0.00 H new ATOM 60 N PHE A 5 13.104 0.664 -5.788 1.00 0.00 N ATOM 61 CA PHE A 5 12.735 -0.721 -5.553 1.00 0.00 C ATOM 62 C PHE A 5 11.232 -0.853 -5.301 1.00 0.00 C ATOM 63 O PHE A 5 10.556 0.135 -5.019 1.00 0.00 O ATOM 64 CB PHE A 5 13.492 -1.179 -4.304 1.00 0.00 C ATOM 65 CG PHE A 5 13.992 -2.624 -4.375 1.00 0.00 C ATOM 66 CD1 PHE A 5 15.180 -2.903 -4.973 1.00 0.00 C ATOM 67 CD2 PHE A 5 13.248 -3.629 -3.839 1.00 0.00 C ATOM 68 CE1 PHE A 5 15.646 -4.243 -5.038 1.00 0.00 C ATOM 69 CE2 PHE A 5 13.712 -4.969 -3.905 1.00 0.00 C ATOM 70 CZ PHE A 5 14.901 -5.248 -4.504 1.00 0.00 C ATOM 0 H PHE A 5 13.610 1.106 -5.021 1.00 0.00 H new ATOM 0 HA PHE A 5 12.984 -1.326 -6.425 1.00 0.00 H new ATOM 0 HB2 PHE A 5 14.344 -0.518 -4.145 1.00 0.00 H new ATOM 0 HB3 PHE A 5 12.840 -1.073 -3.437 1.00 0.00 H new ATOM 0 HD1 PHE A 5 15.770 -2.105 -5.399 1.00 0.00 H new ATOM 0 HD2 PHE A 5 12.304 -3.407 -3.363 1.00 0.00 H new ATOM 0 HE1 PHE A 5 16.591 -4.464 -5.511 1.00 0.00 H new ATOM 0 HE2 PHE A 5 13.121 -5.767 -3.480 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.254 -6.268 -4.556 1.00 0.00 H new ATOM 80 N ARG A 6 10.752 -2.083 -5.412 1.00 0.00 N ATOM 81 CA ARG A 6 9.341 -2.358 -5.200 1.00 0.00 C ATOM 82 C ARG A 6 8.893 -1.817 -3.840 1.00 0.00 C ATOM 83 O ARG A 6 7.702 -1.615 -3.611 1.00 0.00 O ATOM 84 CB ARG A 6 9.056 -3.859 -5.263 1.00 0.00 C ATOM 85 CG ARG A 6 7.855 -4.152 -6.165 1.00 0.00 C ATOM 86 CD ARG A 6 7.858 -5.613 -6.625 1.00 0.00 C ATOM 87 NE ARG A 6 6.966 -5.777 -7.793 1.00 0.00 N ATOM 88 CZ ARG A 6 5.645 -6.041 -7.707 1.00 0.00 C ATOM 89 NH1 ARG A 6 5.051 -6.172 -6.502 1.00 0.00 N ATOM 90 NH2 ARG A 6 4.943 -6.168 -8.817 1.00 0.00 N ATOM 0 H ARG A 6 11.315 -2.901 -5.646 1.00 0.00 H new ATOM 0 HA ARG A 6 8.784 -1.861 -5.994 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.934 -4.384 -5.639 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.863 -4.239 -4.260 1.00 0.00 H new ATOM 0 HG2 ARG A 6 6.931 -3.938 -5.628 1.00 0.00 H new ATOM 0 HG3 ARG A 6 7.878 -3.493 -7.033 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.871 -5.919 -6.885 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.529 -6.260 -5.812 1.00 0.00 H new ATOM 0 HE ARG A 6 7.375 -5.685 -8.723 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.601 -6.071 -5.649 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.052 -6.371 -6.445 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.399 -6.067 -9.724 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.944 -6.368 -8.769 1.00 0.00 H new ATOM 103 N LEU A 7 9.872 -1.600 -2.975 1.00 0.00 N ATOM 104 CA LEU A 7 9.594 -1.087 -1.644 1.00 0.00 C ATOM 105 C LEU A 7 8.672 0.128 -1.753 1.00 0.00 C ATOM 106 O LEU A 7 7.588 0.145 -1.171 1.00 0.00 O ATOM 107 CB LEU A 7 10.898 -0.804 -0.895 1.00 0.00 C ATOM 108 CG LEU A 7 11.197 -1.713 0.298 1.00 0.00 C ATOM 109 CD1 LEU A 7 12.659 -1.586 0.731 1.00 0.00 C ATOM 110 CD2 LEU A 7 10.232 -1.438 1.453 1.00 0.00 C ATOM 0 H LEU A 7 10.859 -1.770 -3.169 1.00 0.00 H new ATOM 0 HA LEU A 7 9.068 -1.835 -1.050 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.724 -0.882 -1.602 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.875 0.228 -0.544 1.00 0.00 H new ATOM 0 HG LEU A 7 11.041 -2.746 -0.013 1.00 0.00 H new ATOM 0 HD11 LEU A 7 12.845 -2.243 1.581 1.00 0.00 H new ATOM 0 HD12 LEU A 7 13.309 -1.870 -0.096 1.00 0.00 H new ATOM 0 HD13 LEU A 7 12.865 -0.555 1.017 1.00 0.00 H new ATOM 0 HD21 LEU A 7 10.467 -2.098 2.288 1.00 0.00 H new ATOM 0 HD22 LEU A 7 10.332 -0.400 1.771 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.209 -1.620 1.124 1.00 0.00 H new ATOM 122 N VAL A 8 9.134 1.118 -2.504 1.00 0.00 N ATOM 123 CA VAL A 8 8.364 2.334 -2.697 1.00 0.00 C ATOM 124 C VAL A 8 6.931 1.970 -3.086 1.00 0.00 C ATOM 125 O VAL A 8 5.977 2.434 -2.463 1.00 0.00 O ATOM 126 CB VAL A 8 9.053 3.232 -3.725 1.00 0.00 C ATOM 127 CG1 VAL A 8 8.171 4.429 -4.087 1.00 0.00 C ATOM 128 CG2 VAL A 8 10.424 3.691 -3.223 1.00 0.00 C ATOM 0 H VAL A 8 10.033 1.102 -2.986 1.00 0.00 H new ATOM 0 HA VAL A 8 8.313 2.904 -1.770 1.00 0.00 H new ATOM 0 HB VAL A 8 9.209 2.645 -4.630 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.685 5.051 -4.820 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.231 4.074 -4.508 1.00 0.00 H new ATOM 0 HG13 VAL A 8 7.968 5.016 -3.191 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.892 4.328 -3.974 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.303 4.251 -2.296 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.055 2.821 -3.041 1.00 0.00 H new ATOM 138 N LEU A 9 6.824 1.141 -4.114 1.00 0.00 N ATOM 139 CA LEU A 9 5.522 0.708 -4.594 1.00 0.00 C ATOM 140 C LEU A 9 4.795 -0.042 -3.477 1.00 0.00 C ATOM 141 O LEU A 9 3.565 -0.077 -3.445 1.00 0.00 O ATOM 142 CB LEU A 9 5.669 -0.102 -5.884 1.00 0.00 C ATOM 143 CG LEU A 9 5.283 0.619 -7.177 1.00 0.00 C ATOM 144 CD1 LEU A 9 5.635 -0.227 -8.402 1.00 0.00 C ATOM 145 CD2 LEU A 9 3.807 1.021 -7.162 1.00 0.00 C ATOM 0 H LEU A 9 7.617 0.758 -4.628 1.00 0.00 H new ATOM 0 HA LEU A 9 4.906 1.569 -4.854 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.706 -0.428 -5.969 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.059 -1.001 -5.797 1.00 0.00 H new ATOM 0 HG LEU A 9 5.865 1.538 -7.242 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.350 0.308 -9.308 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.708 -0.419 -8.416 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.098 -1.174 -8.356 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.559 1.532 -8.093 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.188 0.129 -7.062 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.620 1.689 -6.321 1.00 0.00 H new ATOM 157 N PHE A 10 5.585 -0.624 -2.586 1.00 0.00 N ATOM 158 CA PHE A 10 5.032 -1.371 -1.470 1.00 0.00 C ATOM 159 C PHE A 10 4.513 -0.427 -0.382 1.00 0.00 C ATOM 160 O PHE A 10 3.652 -0.803 0.412 1.00 0.00 O ATOM 161 CB PHE A 10 6.166 -2.220 -0.892 1.00 0.00 C ATOM 162 CG PHE A 10 5.703 -3.539 -0.272 1.00 0.00 C ATOM 163 CD1 PHE A 10 5.446 -4.612 -1.068 1.00 0.00 C ATOM 164 CD2 PHE A 10 5.546 -3.639 1.075 1.00 0.00 C ATOM 165 CE1 PHE A 10 5.016 -5.836 -0.492 1.00 0.00 C ATOM 166 CE2 PHE A 10 5.116 -4.863 1.652 1.00 0.00 C ATOM 167 CZ PHE A 10 4.860 -5.936 0.856 1.00 0.00 C ATOM 0 H PHE A 10 6.604 -0.593 -2.615 1.00 0.00 H new ATOM 0 HA PHE A 10 4.198 -1.985 -1.811 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.884 -2.435 -1.683 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.691 -1.639 -0.134 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.569 -4.532 -2.138 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.749 -2.787 1.707 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.813 -6.688 -1.124 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.992 -4.942 2.722 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.533 -6.867 1.294 1.00 0.00 H new ATOM 177 N VAL A 11 5.060 0.779 -0.380 1.00 0.00 N ATOM 178 CA VAL A 11 4.664 1.779 0.597 1.00 0.00 C ATOM 179 C VAL A 11 3.290 2.338 0.221 1.00 0.00 C ATOM 180 O VAL A 11 2.418 2.479 1.077 1.00 0.00 O ATOM 181 CB VAL A 11 5.740 2.862 0.704 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.321 3.956 1.687 1.00 0.00 C ATOM 183 CG2 VAL A 11 7.089 2.256 1.099 1.00 0.00 C ATOM 0 H VAL A 11 5.775 1.087 -1.040 1.00 0.00 H new ATOM 0 HA VAL A 11 4.573 1.330 1.586 1.00 0.00 H new ATOM 0 HB VAL A 11 5.853 3.321 -0.278 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.103 4.713 1.744 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.394 4.417 1.345 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.166 3.519 2.673 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.837 3.046 1.168 1.00 0.00 H new ATOM 0 HG22 VAL A 11 6.996 1.759 2.065 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.397 1.531 0.346 1.00 0.00 H new ATOM 193 N LYS A 12 3.140 2.640 -1.061 1.00 0.00 N ATOM 194 CA LYS A 12 1.887 3.179 -1.560 1.00 0.00 C ATOM 195 C LYS A 12 0.832 2.071 -1.583 1.00 0.00 C ATOM 196 O LYS A 12 -0.352 2.340 -1.777 1.00 0.00 O ATOM 197 CB LYS A 12 2.098 3.855 -2.917 1.00 0.00 C ATOM 198 CG LYS A 12 1.173 5.063 -3.077 1.00 0.00 C ATOM 199 CD LYS A 12 1.890 6.358 -2.688 1.00 0.00 C ATOM 200 CE LYS A 12 2.311 7.146 -3.929 1.00 0.00 C ATOM 201 NZ LYS A 12 2.420 8.588 -3.615 1.00 0.00 N ATOM 0 H LYS A 12 3.865 2.521 -1.768 1.00 0.00 H new ATOM 0 HA LYS A 12 1.516 3.958 -0.895 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.136 4.172 -3.012 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.909 3.139 -3.717 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.830 5.129 -4.110 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.287 4.932 -2.455 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.233 6.970 -2.070 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.768 6.125 -2.086 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.268 6.774 -4.296 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.584 6.995 -4.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.707 9.108 -4.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.499 8.942 -3.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.131 8.728 -2.869 1.00 0.00 H new ATOM 215 N ARG A 13 1.300 0.848 -1.381 1.00 0.00 N ATOM 216 CA ARG A 13 0.412 -0.302 -1.376 1.00 0.00 C ATOM 217 C ARG A 13 -0.370 -0.361 -0.062 1.00 0.00 C ATOM 218 O ARG A 13 -1.581 -0.581 -0.067 1.00 0.00 O ATOM 219 CB ARG A 13 1.197 -1.604 -1.554 1.00 0.00 C ATOM 220 CG ARG A 13 0.818 -2.297 -2.864 1.00 0.00 C ATOM 221 CD ARG A 13 1.892 -2.076 -3.932 1.00 0.00 C ATOM 222 NE ARG A 13 1.734 -3.066 -5.020 1.00 0.00 N ATOM 223 CZ ARG A 13 2.251 -2.918 -6.258 1.00 0.00 C ATOM 224 NH1 ARG A 13 2.965 -1.816 -6.576 1.00 0.00 N ATOM 225 NH2 ARG A 13 2.050 -3.866 -7.154 1.00 0.00 N ATOM 0 H ARG A 13 2.283 0.628 -1.220 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.280 -0.192 -2.211 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.266 -1.392 -1.546 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.998 -2.271 -0.715 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.687 -3.365 -2.690 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.138 -1.913 -3.220 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.814 -1.066 -4.334 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.883 -2.167 -3.487 1.00 0.00 H new ATOM 0 HE ARG A 13 1.201 -3.913 -4.822 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.117 -1.088 -5.878 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.352 -1.712 -7.514 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.511 -4.696 -6.907 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.434 -3.769 -8.094 1.00 0.00 H new ATOM 238 N TYR A 14 0.353 -0.163 1.030 1.00 0.00 N ATOM 239 CA TYR A 14 -0.260 -0.192 2.347 1.00 0.00 C ATOM 240 C TYR A 14 -0.984 1.123 2.644 1.00 0.00 C ATOM 241 O TYR A 14 -1.885 1.165 3.481 1.00 0.00 O ATOM 242 CB TYR A 14 0.890 -0.363 3.343 1.00 0.00 C ATOM 243 CG TYR A 14 1.351 0.944 3.990 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.529 1.600 4.883 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.592 1.466 3.682 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.965 2.831 5.492 1.00 0.00 C ATOM 247 CE2 TYR A 14 3.027 2.696 4.290 1.00 0.00 C ATOM 248 CZ TYR A 14 2.192 3.318 5.166 1.00 0.00 C ATOM 249 OH TYR A 14 2.602 4.480 5.741 1.00 0.00 O ATOM 0 H TYR A 14 1.357 0.018 1.030 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.993 -0.996 2.412 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.579 -1.054 4.126 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.736 -0.821 2.831 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.441 1.191 5.125 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.236 0.951 2.985 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.331 3.355 6.192 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.994 3.116 4.056 1.00 0.00 H new ATOM 0 HH TYR A 14 3.498 4.707 5.416 1.00 0.00 H new ATOM 259 N VAL A 15 -0.563 2.165 1.942 1.00 0.00 N ATOM 260 CA VAL A 15 -1.162 3.477 2.119 1.00 0.00 C ATOM 261 C VAL A 15 -2.369 3.613 1.190 1.00 0.00 C ATOM 262 O VAL A 15 -3.273 4.405 1.453 1.00 0.00 O ATOM 263 CB VAL A 15 -0.109 4.566 1.895 1.00 0.00 C ATOM 264 CG1 VAL A 15 -0.660 5.944 2.266 1.00 0.00 C ATOM 265 CG2 VAL A 15 1.171 4.259 2.674 1.00 0.00 C ATOM 0 H VAL A 15 0.185 2.127 1.250 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.524 3.597 3.140 1.00 0.00 H new ATOM 0 HB VAL A 15 0.140 4.579 0.834 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.107 6.700 2.098 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.530 6.166 1.648 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.950 5.949 3.317 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.902 5.048 2.498 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.945 4.206 3.739 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.579 3.305 2.341 1.00 0.00 H new ATOM 275 N ARG A 16 -2.347 2.828 0.123 1.00 0.00 N ATOM 276 CA ARG A 16 -3.428 2.850 -0.846 1.00 0.00 C ATOM 277 C ARG A 16 -4.539 1.886 -0.425 1.00 0.00 C ATOM 278 O ARG A 16 -5.686 2.032 -0.845 1.00 0.00 O ATOM 279 CB ARG A 16 -2.928 2.463 -2.239 1.00 0.00 C ATOM 280 CG ARG A 16 -4.088 2.369 -3.232 1.00 0.00 C ATOM 281 CD ARG A 16 -3.759 3.105 -4.533 1.00 0.00 C ATOM 282 NE ARG A 16 -3.804 4.568 -4.311 1.00 0.00 N ATOM 283 CZ ARG A 16 -3.166 5.471 -5.086 1.00 0.00 C ATOM 284 NH1 ARG A 16 -2.429 5.067 -6.142 1.00 0.00 N ATOM 285 NH2 ARG A 16 -3.276 6.753 -4.797 1.00 0.00 N ATOM 0 H ARG A 16 -1.596 2.172 -0.091 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.819 3.867 -0.882 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.205 3.201 -2.588 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.408 1.506 -2.190 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.303 1.322 -3.447 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.987 2.795 -2.787 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.770 2.812 -4.886 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.471 2.824 -5.309 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.351 4.916 -3.523 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.351 4.073 -6.359 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.950 5.755 -6.723 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.837 7.049 -3.998 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.800 7.448 -5.372 1.00 0.00 H new ATOM 298 N LYS A 17 -4.159 0.921 0.400 1.00 0.00 N ATOM 299 CA LYS A 17 -5.108 -0.068 0.883 1.00 0.00 C ATOM 300 C LYS A 17 -5.745 0.435 2.180 1.00 0.00 C ATOM 301 O LYS A 17 -6.820 -0.022 2.566 1.00 0.00 O ATOM 302 CB LYS A 17 -4.436 -1.435 1.018 1.00 0.00 C ATOM 303 CG LYS A 17 -4.813 -2.349 -0.149 1.00 0.00 C ATOM 304 CD LYS A 17 -3.741 -2.314 -1.241 1.00 0.00 C ATOM 305 CE LYS A 17 -3.889 -3.502 -2.193 1.00 0.00 C ATOM 306 NZ LYS A 17 -5.017 -3.281 -3.126 1.00 0.00 N ATOM 0 H LYS A 17 -3.207 0.803 0.746 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.915 -0.206 0.163 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.354 -1.310 1.052 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.733 -1.899 1.959 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.938 -3.370 0.210 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.771 -2.038 -0.565 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.818 -1.382 -1.802 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.751 -2.330 -0.785 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.966 -3.642 -2.756 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.056 -4.415 -1.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.104 -4.097 -3.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.898 -3.170 -2.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.843 -2.421 -3.684 1.00 0.00 H new ATOM 320 N MET A 18 -5.057 1.371 2.817 1.00 0.00 N ATOM 321 CA MET A 18 -5.542 1.940 4.063 1.00 0.00 C ATOM 322 C MET A 18 -6.764 2.827 3.820 1.00 0.00 C ATOM 323 O MET A 18 -7.733 2.776 4.577 1.00 0.00 O ATOM 324 CB MET A 18 -4.432 2.768 4.713 1.00 0.00 C ATOM 325 CG MET A 18 -4.488 2.659 6.238 1.00 0.00 C ATOM 326 SD MET A 18 -3.403 3.869 6.977 1.00 0.00 S ATOM 327 CE MET A 18 -4.179 4.045 8.575 1.00 0.00 C ATOM 0 H MET A 18 -4.167 1.750 2.493 1.00 0.00 H new ATOM 0 HA MET A 18 -5.833 1.124 4.724 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.461 2.425 4.356 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.531 3.812 4.416 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.510 2.815 6.585 1.00 0.00 H new ATOM 0 HG3 MET A 18 -4.195 1.657 6.550 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.625 4.770 9.171 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.205 4.390 8.445 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.182 3.082 9.086 1.00 0.00 H new ATOM 337 N ARG A 19 -6.681 3.619 2.761 1.00 0.00 N ATOM 338 CA ARG A 19 -7.769 4.516 2.410 1.00 0.00 C ATOM 339 C ARG A 19 -9.055 3.722 2.173 1.00 0.00 C ATOM 340 O ARG A 19 -10.053 3.929 2.864 1.00 0.00 O ATOM 341 CB ARG A 19 -7.434 5.319 1.150 1.00 0.00 C ATOM 342 CG ARG A 19 -6.810 6.669 1.511 1.00 0.00 C ATOM 343 CD ARG A 19 -5.307 6.671 1.230 1.00 0.00 C ATOM 344 NE ARG A 19 -4.850 8.045 0.926 1.00 0.00 N ATOM 345 CZ ARG A 19 -4.484 8.945 1.862 1.00 0.00 C ATOM 346 NH1 ARG A 19 -4.518 8.623 3.173 1.00 0.00 N ATOM 347 NH2 ARG A 19 -4.093 10.146 1.478 1.00 0.00 N ATOM 0 H ARG A 19 -5.877 3.658 2.135 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.912 5.207 3.241 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.745 4.751 0.525 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.339 5.478 0.564 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.292 7.461 0.938 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.987 6.885 2.565 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.767 6.282 2.093 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.085 6.011 0.391 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.809 8.330 -0.053 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.822 7.693 3.462 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.240 9.309 3.874 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.071 10.382 0.486 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.813 10.838 2.173 1.00 0.00 H new ATOM 360 N LYS A 20 -8.992 2.832 1.194 1.00 0.00 N ATOM 361 CA LYS A 20 -10.140 2.006 0.858 1.00 0.00 C ATOM 362 C LYS A 20 -9.741 1.004 -0.226 1.00 0.00 C ATOM 363 O LYS A 20 -8.975 1.333 -1.130 1.00 0.00 O ATOM 364 CB LYS A 20 -11.336 2.881 0.478 1.00 0.00 C ATOM 365 CG LYS A 20 -12.535 2.023 0.070 1.00 0.00 C ATOM 366 CD LYS A 20 -13.566 2.852 -0.699 1.00 0.00 C ATOM 367 CE LYS A 20 -13.533 2.520 -2.192 1.00 0.00 C ATOM 368 NZ LYS A 20 -14.847 2.007 -2.639 1.00 0.00 N ATOM 0 H LYS A 20 -8.164 2.664 0.622 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.461 1.427 1.724 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.609 3.516 1.321 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -11.061 3.542 -0.344 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -12.198 1.191 -0.548 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -12.998 1.593 0.958 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -14.563 2.659 -0.302 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.365 3.914 -0.554 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.271 3.411 -2.763 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.760 1.777 -2.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -14.806 1.787 -3.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -15.082 1.145 -2.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -15.577 2.728 -2.470 1.00 0.00 H new ATOM 382 N LEU A 21 -10.280 -0.200 -0.100 1.00 0.00 N ATOM 383 CA LEU A 21 -9.990 -1.254 -1.059 1.00 0.00 C ATOM 384 C LEU A 21 -11.282 -1.659 -1.770 1.00 0.00 C ATOM 385 O LEU A 21 -12.338 -1.077 -1.527 1.00 0.00 O ATOM 386 CB LEU A 21 -9.274 -2.420 -0.374 1.00 0.00 C ATOM 387 CG LEU A 21 -9.551 -2.591 1.121 1.00 0.00 C ATOM 388 CD1 LEU A 21 -8.933 -1.449 1.929 1.00 0.00 C ATOM 389 CD2 LEU A 21 -11.051 -2.736 1.387 1.00 0.00 C ATOM 0 H LEU A 21 -10.916 -0.469 0.651 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.303 -0.894 -1.825 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.554 -3.342 -0.883 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -8.200 -2.293 -0.512 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.074 -3.513 1.453 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.145 -1.596 2.988 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.854 -1.436 1.774 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.358 -0.500 1.602 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.221 -2.856 2.457 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -11.571 -1.845 1.035 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -11.431 -3.610 0.859 1.00 0.00 H new ATOM 401 N LYS A 22 -11.156 -2.654 -2.637 1.00 0.00 N ATOM 402 CA LYS A 22 -12.300 -3.144 -3.385 1.00 0.00 C ATOM 403 C LYS A 22 -12.146 -4.648 -3.620 1.00 0.00 C ATOM 404 O LYS A 22 -11.130 -5.237 -3.250 1.00 0.00 O ATOM 405 CB LYS A 22 -12.484 -2.337 -4.672 1.00 0.00 C ATOM 406 CG LYS A 22 -13.801 -1.557 -4.647 1.00 0.00 C ATOM 407 CD LYS A 22 -14.210 -1.128 -6.058 1.00 0.00 C ATOM 408 CE LYS A 22 -15.692 -0.753 -6.108 1.00 0.00 C ATOM 409 NZ LYS A 22 -15.991 0.014 -7.338 1.00 0.00 N ATOM 0 H LYS A 22 -10.278 -3.134 -2.837 1.00 0.00 H new ATOM 0 HA LYS A 22 -13.217 -3.003 -2.813 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -11.650 -1.646 -4.794 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -12.471 -3.008 -5.531 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -14.585 -2.174 -4.209 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -13.695 -0.678 -4.012 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -13.605 -0.278 -6.373 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -14.012 -1.938 -6.760 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -16.303 -1.655 -6.077 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -15.953 -0.161 -5.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -17.001 0.261 -7.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -15.422 0.884 -7.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -15.760 -0.563 -8.172 1.00 0.00 H new ATOM 423 N LEU A 23 -13.167 -5.227 -4.233 1.00 0.00 N ATOM 424 CA LEU A 23 -13.156 -6.651 -4.521 1.00 0.00 C ATOM 425 C LEU A 23 -12.308 -6.909 -5.768 1.00 0.00 C ATOM 426 O LEU A 23 -11.435 -7.775 -5.761 1.00 0.00 O ATOM 427 CB LEU A 23 -14.586 -7.187 -4.628 1.00 0.00 C ATOM 428 CG LEU A 23 -14.742 -8.707 -4.539 1.00 0.00 C ATOM 429 CD1 LEU A 23 -14.462 -9.367 -5.891 1.00 0.00 C ATOM 430 CD2 LEU A 23 -13.864 -9.283 -3.427 1.00 0.00 C ATOM 0 H LEU A 23 -14.007 -4.736 -4.538 1.00 0.00 H new ATOM 0 HA LEU A 23 -12.694 -7.201 -3.702 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -15.183 -6.734 -3.837 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -15.008 -6.853 -5.576 1.00 0.00 H new ATOM 0 HG LEU A 23 -15.777 -8.930 -4.280 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -14.580 -10.447 -5.800 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -15.163 -8.987 -6.634 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -13.443 -9.138 -6.204 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -13.993 -10.364 -3.385 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -12.819 -9.050 -3.631 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -14.153 -8.845 -2.472 1.00 0.00 H new TER 442 LEU A 23