USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=4 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+ 156:sc= 0.0302 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0268 USER MOD Single : A 3 LYS NZ :NH3+ 157:sc= -0.0372 (180deg=-0.279) 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 8.264 -1.333 -11.361 1.00 0.00 N ATOM 2 CA SER A 1 8.860 -2.571 -10.891 1.00 0.00 C ATOM 3 C SER A 1 9.910 -3.060 -11.891 1.00 0.00 C ATOM 4 O SER A 1 9.590 -3.793 -12.824 1.00 0.00 O ATOM 5 CB SER A 1 7.795 -3.647 -10.672 1.00 0.00 C ATOM 6 OG SER A 1 6.701 -3.166 -9.895 1.00 0.00 O ATOM 0 H1 SER A 1 7.321 -1.219 -10.937 1.00 0.00 H new ATOM 0 H2 SER A 1 8.867 -0.531 -11.086 1.00 0.00 H new ATOM 0 H3 SER A 1 8.177 -1.361 -12.397 1.00 0.00 H new ATOM 0 HA SER A 1 9.343 -2.375 -9.934 1.00 0.00 H new ATOM 0 HB2 SER A 1 7.428 -3.996 -11.637 1.00 0.00 H new ATOM 0 HB3 SER A 1 8.244 -4.505 -10.173 1.00 0.00 H new ATOM 0 HG SER A 1 6.042 -3.882 -9.779 1.00 0.00 H new ATOM 12 N LEU A 2 11.144 -2.632 -11.662 1.00 0.00 N ATOM 13 CA LEU A 2 12.242 -3.017 -12.531 1.00 0.00 C ATOM 14 C LEU A 2 13.563 -2.870 -11.773 1.00 0.00 C ATOM 15 O LEU A 2 13.588 -2.352 -10.658 1.00 0.00 O ATOM 16 CB LEU A 2 12.193 -2.225 -13.839 1.00 0.00 C ATOM 17 CG LEU A 2 12.471 -3.021 -15.116 1.00 0.00 C ATOM 18 CD1 LEU A 2 11.233 -3.807 -15.552 1.00 0.00 C ATOM 19 CD2 LEU A 2 12.991 -2.108 -16.229 1.00 0.00 C ATOM 0 H LEU A 2 11.406 -2.023 -10.887 1.00 0.00 H new ATOM 0 HA LEU A 2 12.152 -4.065 -12.816 1.00 0.00 H new ATOM 0 HB2 LEU A 2 11.208 -1.768 -13.927 1.00 0.00 H new ATOM 0 HB3 LEU A 2 12.917 -1.413 -13.776 1.00 0.00 H new ATOM 0 HG LEU A 2 13.255 -3.747 -14.902 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.457 -4.364 -16.462 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.946 -4.502 -14.763 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.412 -3.116 -15.743 1.00 0.00 H new ATOM 0 HD21 LEU A 2 13.181 -2.699 -17.125 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.247 -1.343 -16.449 1.00 0.00 H new ATOM 0 HD23 LEU A 2 13.917 -1.631 -15.906 1.00 0.00 H new ATOM 31 N LYS A 3 14.628 -3.334 -12.408 1.00 0.00 N ATOM 32 CA LYS A 3 15.949 -3.261 -11.807 1.00 0.00 C ATOM 33 C LYS A 3 16.079 -4.347 -10.737 1.00 0.00 C ATOM 34 O LYS A 3 16.782 -5.337 -10.934 1.00 0.00 O ATOM 35 CB LYS A 3 16.223 -1.849 -11.286 1.00 0.00 C ATOM 36 CG LYS A 3 17.643 -1.400 -11.637 1.00 0.00 C ATOM 37 CD LYS A 3 17.695 0.107 -11.894 1.00 0.00 C ATOM 38 CE LYS A 3 18.754 0.448 -12.944 1.00 0.00 C ATOM 39 NZ LYS A 3 18.313 0.009 -14.286 1.00 0.00 N ATOM 0 H LYS A 3 14.604 -3.762 -13.333 1.00 0.00 H new ATOM 0 HA LYS A 3 16.718 -3.455 -12.554 1.00 0.00 H new ATOM 0 HB2 LYS A 3 15.502 -1.153 -11.714 1.00 0.00 H new ATOM 0 HB3 LYS A 3 16.087 -1.824 -10.205 1.00 0.00 H new ATOM 0 HG2 LYS A 3 18.321 -1.657 -10.823 1.00 0.00 H new ATOM 0 HG3 LYS A 3 17.989 -1.935 -12.521 1.00 0.00 H new ATOM 0 HD2 LYS A 3 16.719 0.456 -12.230 1.00 0.00 H new ATOM 0 HD3 LYS A 3 17.918 0.631 -10.964 1.00 0.00 H new ATOM 0 HE2 LYS A 3 18.937 1.522 -12.948 1.00 0.00 H new ATOM 0 HE3 LYS A 3 19.697 -0.035 -12.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 18.811 0.561 -15.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 18.529 -1.001 -14.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 17.288 0.157 -14.380 1.00 0.00 H new ATOM 53 N GLY A 4 15.390 -4.126 -9.627 1.00 0.00 N ATOM 54 CA GLY A 4 15.419 -5.072 -8.526 1.00 0.00 C ATOM 55 C GLY A 4 15.131 -4.375 -7.195 1.00 0.00 C ATOM 56 O GLY A 4 15.964 -4.388 -6.291 1.00 0.00 O ATOM 0 H GLY A 4 14.808 -3.304 -9.467 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.682 -5.856 -8.697 1.00 0.00 H new ATOM 0 HA3 GLY A 4 16.395 -5.556 -8.483 1.00 0.00 H new ATOM 60 N PHE A 5 13.948 -3.783 -7.118 1.00 0.00 N ATOM 61 CA PHE A 5 13.539 -3.082 -5.913 1.00 0.00 C ATOM 62 C PHE A 5 12.069 -2.668 -5.991 1.00 0.00 C ATOM 63 O PHE A 5 11.673 -1.941 -6.900 1.00 0.00 O ATOM 64 CB PHE A 5 14.406 -1.825 -5.811 1.00 0.00 C ATOM 65 CG PHE A 5 15.381 -1.834 -4.631 1.00 0.00 C ATOM 66 CD1 PHE A 5 14.906 -1.829 -3.357 1.00 0.00 C ATOM 67 CD2 PHE A 5 16.722 -1.848 -4.857 1.00 0.00 C ATOM 68 CE1 PHE A 5 15.809 -1.838 -2.262 1.00 0.00 C ATOM 69 CE2 PHE A 5 17.625 -1.857 -3.762 1.00 0.00 C ATOM 70 CZ PHE A 5 17.150 -1.852 -2.488 1.00 0.00 C ATOM 0 H PHE A 5 13.260 -3.775 -7.871 1.00 0.00 H new ATOM 0 HA PHE A 5 13.660 -3.731 -5.046 1.00 0.00 H new ATOM 0 HB2 PHE A 5 14.972 -1.711 -6.736 1.00 0.00 H new ATOM 0 HB3 PHE A 5 13.756 -0.954 -5.725 1.00 0.00 H new ATOM 0 HD1 PHE A 5 13.841 -1.818 -3.178 1.00 0.00 H new ATOM 0 HD2 PHE A 5 17.100 -1.852 -5.869 1.00 0.00 H new ATOM 0 HE1 PHE A 5 15.431 -1.834 -1.250 1.00 0.00 H new ATOM 0 HE2 PHE A 5 18.690 -1.868 -3.941 1.00 0.00 H new ATOM 0 HZ PHE A 5 17.838 -1.859 -1.655 1.00 0.00 H new ATOM 80 N ARG A 6 11.300 -3.150 -5.025 1.00 0.00 N ATOM 81 CA ARG A 6 9.881 -2.839 -4.975 1.00 0.00 C ATOM 82 C ARG A 6 9.466 -2.495 -3.543 1.00 0.00 C ATOM 83 O ARG A 6 8.571 -3.127 -2.983 1.00 0.00 O ATOM 84 CB ARG A 6 9.040 -4.017 -5.472 1.00 0.00 C ATOM 85 CG ARG A 6 9.217 -5.237 -4.567 1.00 0.00 C ATOM 86 CD ARG A 6 7.868 -5.892 -4.261 1.00 0.00 C ATOM 87 NE ARG A 6 7.467 -6.772 -5.382 1.00 0.00 N ATOM 88 CZ ARG A 6 6.294 -7.439 -5.438 1.00 0.00 C ATOM 89 NH1 ARG A 6 5.397 -7.332 -4.436 1.00 0.00 N ATOM 90 NH2 ARG A 6 6.040 -8.198 -6.488 1.00 0.00 N ATOM 0 H ARG A 6 11.632 -3.753 -4.272 1.00 0.00 H new ATOM 0 HA ARG A 6 9.706 -1.982 -5.626 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.989 -3.731 -5.501 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.330 -4.271 -6.492 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.875 -5.960 -5.049 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.699 -4.937 -3.637 1.00 0.00 H new ATOM 0 HD2 ARG A 6 7.936 -6.471 -3.340 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.110 -5.125 -4.101 1.00 0.00 H new ATOM 0 HE ARG A 6 8.117 -6.881 -6.160 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.602 -6.744 -3.628 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.513 -7.839 -4.486 1.00 0.00 H new ATOM 0 HH21 ARG A 6 6.725 -8.274 -7.240 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.159 -8.709 -6.547 1.00 0.00 H new ATOM 103 N LEU A 7 10.133 -1.491 -2.991 1.00 0.00 N ATOM 104 CA LEU A 7 9.844 -1.054 -1.637 1.00 0.00 C ATOM 105 C LEU A 7 8.919 0.163 -1.684 1.00 0.00 C ATOM 106 O LEU A 7 7.823 0.137 -1.126 1.00 0.00 O ATOM 107 CB LEU A 7 11.142 -0.811 -0.864 1.00 0.00 C ATOM 108 CG LEU A 7 10.984 -0.417 0.606 1.00 0.00 C ATOM 109 CD1 LEU A 7 11.906 -1.250 1.499 1.00 0.00 C ATOM 110 CD2 LEU A 7 11.203 1.085 0.798 1.00 0.00 C ATOM 0 H LEU A 7 10.873 -0.968 -3.459 1.00 0.00 H new ATOM 0 HA LEU A 7 9.315 -1.835 -1.090 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.746 -1.717 -0.914 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.702 -0.026 -1.372 1.00 0.00 H new ATOM 0 HG LEU A 7 9.960 -0.634 0.910 1.00 0.00 H new ATOM 0 HD11 LEU A 7 11.774 -0.950 2.539 1.00 0.00 H new ATOM 0 HD12 LEU A 7 11.659 -2.306 1.392 1.00 0.00 H new ATOM 0 HD13 LEU A 7 12.943 -1.088 1.203 1.00 0.00 H new ATOM 0 HD21 LEU A 7 11.085 1.338 1.852 1.00 0.00 H new ATOM 0 HD22 LEU A 7 12.208 1.351 0.471 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.472 1.638 0.208 1.00 0.00 H new ATOM 122 N VAL A 8 9.394 1.201 -2.356 1.00 0.00 N ATOM 123 CA VAL A 8 8.623 2.426 -2.483 1.00 0.00 C ATOM 124 C VAL A 8 7.294 2.117 -3.176 1.00 0.00 C ATOM 125 O VAL A 8 6.359 2.915 -3.116 1.00 0.00 O ATOM 126 CB VAL A 8 9.445 3.489 -3.217 1.00 0.00 C ATOM 127 CG1 VAL A 8 8.655 4.790 -3.362 1.00 0.00 C ATOM 128 CG2 VAL A 8 10.780 3.732 -2.509 1.00 0.00 C ATOM 0 H VAL A 8 10.303 1.219 -2.818 1.00 0.00 H new ATOM 0 HA VAL A 8 8.391 2.834 -1.499 1.00 0.00 H new ATOM 0 HB VAL A 8 9.659 3.116 -4.219 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.262 5.528 -3.887 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.743 4.601 -3.929 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.396 5.170 -2.374 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.346 4.491 -3.049 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.595 4.074 -1.491 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.352 2.804 -2.482 1.00 0.00 H new ATOM 138 N LEU A 9 7.251 0.958 -3.815 1.00 0.00 N ATOM 139 CA LEU A 9 6.052 0.533 -4.517 1.00 0.00 C ATOM 140 C LEU A 9 5.130 -0.204 -3.543 1.00 0.00 C ATOM 141 O LEU A 9 3.917 -0.245 -3.742 1.00 0.00 O ATOM 142 CB LEU A 9 6.418 -0.284 -5.757 1.00 0.00 C ATOM 143 CG LEU A 9 6.622 0.510 -7.048 1.00 0.00 C ATOM 144 CD1 LEU A 9 7.573 -0.221 -7.998 1.00 0.00 C ATOM 145 CD2 LEU A 9 5.281 0.829 -7.713 1.00 0.00 C ATOM 0 H LEU A 9 8.028 0.299 -3.862 1.00 0.00 H new ATOM 0 HA LEU A 9 5.500 1.397 -4.886 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.333 -0.837 -5.546 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.633 -1.020 -5.927 1.00 0.00 H new ATOM 0 HG LEU A 9 7.090 1.461 -6.793 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.700 0.366 -8.908 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.540 -0.354 -7.513 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.157 -1.196 -8.250 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.454 1.394 -8.629 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.763 -0.100 -7.952 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.669 1.420 -7.032 1.00 0.00 H new ATOM 157 N PHE A 10 5.742 -0.769 -2.512 1.00 0.00 N ATOM 158 CA PHE A 10 4.992 -1.503 -1.507 1.00 0.00 C ATOM 159 C PHE A 10 4.472 -0.564 -0.417 1.00 0.00 C ATOM 160 O PHE A 10 3.533 -0.902 0.302 1.00 0.00 O ATOM 161 CB PHE A 10 5.955 -2.512 -0.879 1.00 0.00 C ATOM 162 CG PHE A 10 5.262 -3.619 -0.081 1.00 0.00 C ATOM 163 CD1 PHE A 10 4.438 -4.497 -0.711 1.00 0.00 C ATOM 164 CD2 PHE A 10 5.471 -3.723 1.260 1.00 0.00 C ATOM 165 CE1 PHE A 10 3.796 -5.525 0.031 1.00 0.00 C ATOM 166 CE2 PHE A 10 4.829 -4.750 2.000 1.00 0.00 C ATOM 167 CZ PHE A 10 4.004 -5.629 1.370 1.00 0.00 C ATOM 0 H PHE A 10 6.749 -0.733 -2.351 1.00 0.00 H new ATOM 0 HA PHE A 10 4.133 -1.992 -1.967 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.554 -2.967 -1.668 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.644 -1.981 -0.222 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.271 -4.414 -1.775 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.125 -3.024 1.761 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.142 -6.224 -0.469 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.996 -4.834 3.064 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.514 -6.409 1.934 1.00 0.00 H new ATOM 177 N VAL A 11 5.106 0.596 -0.329 1.00 0.00 N ATOM 178 CA VAL A 11 4.719 1.586 0.662 1.00 0.00 C ATOM 179 C VAL A 11 3.497 2.356 0.158 1.00 0.00 C ATOM 180 O VAL A 11 2.719 2.882 0.953 1.00 0.00 O ATOM 181 CB VAL A 11 5.907 2.495 0.985 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.942 3.704 0.049 1.00 0.00 C ATOM 183 CG2 VAL A 11 5.878 2.937 2.450 1.00 0.00 C ATOM 0 H VAL A 11 5.885 0.872 -0.927 1.00 0.00 H new ATOM 0 HA VAL A 11 4.435 1.101 1.596 1.00 0.00 H new ATOM 0 HB VAL A 11 6.820 1.921 0.826 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.796 4.334 0.300 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.033 3.363 -0.982 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.022 4.278 0.161 1.00 0.00 H new ATOM 0 HG21 VAL A 11 6.733 3.582 2.652 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.956 3.484 2.647 1.00 0.00 H new ATOM 0 HG23 VAL A 11 5.924 2.060 3.096 1.00 0.00 H new ATOM 193 N LYS A 12 3.366 2.398 -1.160 1.00 0.00 N ATOM 194 CA LYS A 12 2.252 3.095 -1.779 1.00 0.00 C ATOM 195 C LYS A 12 1.061 2.142 -1.894 1.00 0.00 C ATOM 196 O LYS A 12 -0.009 2.534 -2.358 1.00 0.00 O ATOM 197 CB LYS A 12 2.680 3.709 -3.114 1.00 0.00 C ATOM 198 CG LYS A 12 2.509 5.229 -3.098 1.00 0.00 C ATOM 199 CD LYS A 12 3.679 5.905 -2.381 1.00 0.00 C ATOM 200 CE LYS A 12 3.444 7.411 -2.248 1.00 0.00 C ATOM 201 NZ LYS A 12 3.263 7.784 -0.827 1.00 0.00 N ATOM 0 H LYS A 12 4.013 1.961 -1.816 1.00 0.00 H new ATOM 0 HA LYS A 12 1.933 3.932 -1.157 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.721 3.459 -3.316 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.087 3.281 -3.922 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.440 5.601 -4.120 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.574 5.488 -2.601 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.808 5.465 -1.392 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.602 5.725 -2.933 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.290 7.955 -2.668 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.563 7.700 -2.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.105 8.809 -0.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.442 7.278 -0.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.115 7.527 -0.289 1.00 0.00 H new ATOM 215 N ARG A 13 1.286 0.910 -1.463 1.00 0.00 N ATOM 216 CA ARG A 13 0.244 -0.102 -1.512 1.00 0.00 C ATOM 217 C ARG A 13 -0.530 -0.130 -0.192 1.00 0.00 C ATOM 218 O ARG A 13 -1.761 -0.138 -0.191 1.00 0.00 O ATOM 219 CB ARG A 13 0.835 -1.488 -1.779 1.00 0.00 C ATOM 220 CG ARG A 13 0.538 -1.944 -3.209 1.00 0.00 C ATOM 221 CD ARG A 13 1.765 -1.771 -4.105 1.00 0.00 C ATOM 222 NE ARG A 13 1.633 -2.617 -5.313 1.00 0.00 N ATOM 223 CZ ARG A 13 2.678 -3.054 -6.048 1.00 0.00 C ATOM 224 NH1 ARG A 13 3.941 -2.728 -5.705 1.00 0.00 N ATOM 225 NH2 ARG A 13 2.444 -3.803 -7.109 1.00 0.00 N ATOM 0 H ARG A 13 2.174 0.589 -1.078 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.431 0.155 -2.328 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.913 -1.465 -1.617 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.421 -2.206 -1.071 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.231 -2.990 -3.205 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.295 -1.369 -3.612 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.871 -0.725 -4.393 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.667 -2.043 -3.557 1.00 0.00 H new ATOM 0 HE ARG A 13 0.695 -2.886 -5.608 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.113 -2.147 -4.885 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.724 -3.063 -6.266 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.486 -4.043 -7.362 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.222 -4.142 -7.676 1.00 0.00 H new ATOM 238 N TYR A 14 0.222 -0.146 0.898 1.00 0.00 N ATOM 239 CA TYR A 14 -0.379 -0.173 2.220 1.00 0.00 C ATOM 240 C TYR A 14 -1.206 1.089 2.474 1.00 0.00 C ATOM 241 O TYR A 14 -2.211 1.044 3.181 1.00 0.00 O ATOM 242 CB TYR A 14 0.787 -0.211 3.212 1.00 0.00 C ATOM 243 CG TYR A 14 1.089 1.137 3.870 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.190 1.686 4.761 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.260 1.803 3.571 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.474 2.954 5.381 1.00 0.00 C ATOM 247 CE2 TYR A 14 2.543 3.072 4.191 1.00 0.00 C ATOM 248 CZ TYR A 14 1.636 3.586 5.065 1.00 0.00 C ATOM 249 OH TYR A 14 1.904 4.783 5.649 1.00 0.00 O ATOM 0 H TYR A 14 1.242 -0.141 0.893 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.044 -1.031 2.321 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.565 -0.942 3.990 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.680 -0.559 2.693 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.727 1.165 4.993 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.963 1.373 2.873 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.220 3.394 6.082 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.456 3.604 3.967 1.00 0.00 H new ATOM 0 HH TYR A 14 2.769 5.116 5.330 1.00 0.00 H new ATOM 259 N VAL A 15 -0.753 2.184 1.882 1.00 0.00 N ATOM 260 CA VAL A 15 -1.439 3.456 2.034 1.00 0.00 C ATOM 261 C VAL A 15 -2.788 3.391 1.317 1.00 0.00 C ATOM 262 O VAL A 15 -3.827 3.669 1.915 1.00 0.00 O ATOM 263 CB VAL A 15 -0.549 4.594 1.531 1.00 0.00 C ATOM 264 CG1 VAL A 15 0.760 4.657 2.322 1.00 0.00 C ATOM 265 CG2 VAL A 15 -0.277 4.456 0.032 1.00 0.00 C ATOM 0 H VAL A 15 0.081 2.217 1.296 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.639 3.659 3.086 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.082 5.531 1.690 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.374 5.474 1.944 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.540 4.825 3.376 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.299 3.716 2.209 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.358 5.278 -0.300 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.226 3.508 -0.161 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.221 4.484 -0.513 1.00 0.00 H new ATOM 275 N ARG A 16 -2.730 3.023 0.046 1.00 0.00 N ATOM 276 CA ARG A 16 -3.935 2.918 -0.759 1.00 0.00 C ATOM 277 C ARG A 16 -4.871 1.857 -0.177 1.00 0.00 C ATOM 278 O ARG A 16 -6.074 1.875 -0.439 1.00 0.00 O ATOM 279 CB ARG A 16 -3.600 2.554 -2.207 1.00 0.00 C ATOM 280 CG ARG A 16 -3.898 3.722 -3.149 1.00 0.00 C ATOM 281 CD ARG A 16 -2.606 4.399 -3.608 1.00 0.00 C ATOM 282 NE ARG A 16 -2.440 5.696 -2.913 1.00 0.00 N ATOM 283 CZ ARG A 16 -2.983 6.857 -3.335 1.00 0.00 C ATOM 284 NH1 ARG A 16 -3.735 6.894 -4.456 1.00 0.00 N ATOM 285 NH2 ARG A 16 -2.769 7.955 -2.635 1.00 0.00 N ATOM 0 H ARG A 16 -1.867 2.794 -0.447 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.429 3.890 -0.746 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.548 2.280 -2.283 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.179 1.681 -2.510 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.452 3.362 -4.016 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.534 4.449 -2.643 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.753 3.753 -3.399 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.631 4.555 -4.686 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.879 5.713 -2.061 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.896 6.040 -4.990 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.142 7.776 -4.768 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.200 7.918 -1.789 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.172 8.841 -2.940 1.00 0.00 H new ATOM 298 N LYS A 17 -4.286 0.959 0.600 1.00 0.00 N ATOM 299 CA LYS A 17 -5.052 -0.108 1.221 1.00 0.00 C ATOM 300 C LYS A 17 -5.708 0.419 2.499 1.00 0.00 C ATOM 301 O LYS A 17 -6.699 -0.138 2.968 1.00 0.00 O ATOM 302 CB LYS A 17 -4.174 -1.341 1.443 1.00 0.00 C ATOM 303 CG LYS A 17 -4.485 -2.429 0.413 1.00 0.00 C ATOM 304 CD LYS A 17 -3.523 -2.353 -0.774 1.00 0.00 C ATOM 305 CE LYS A 17 -4.000 -3.240 -1.925 1.00 0.00 C ATOM 306 NZ LYS A 17 -4.521 -2.413 -3.036 1.00 0.00 N ATOM 0 H LYS A 17 -3.289 0.948 0.814 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.855 -0.434 0.560 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.123 -1.060 1.375 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.335 -1.730 2.448 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.412 -3.410 0.882 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.511 -2.319 0.062 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.442 -1.321 -1.115 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.527 -2.664 -0.460 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.176 -3.859 -2.280 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.778 -3.917 -1.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.840 -3.031 -3.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.321 -1.841 -2.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.769 -1.785 -3.384 1.00 0.00 H new ATOM 320 N MET A 18 -5.127 1.486 3.028 1.00 0.00 N ATOM 321 CA MET A 18 -5.641 2.094 4.242 1.00 0.00 C ATOM 322 C MET A 18 -6.846 2.987 3.940 1.00 0.00 C ATOM 323 O MET A 18 -7.841 2.959 4.663 1.00 0.00 O ATOM 324 CB MET A 18 -4.540 2.927 4.903 1.00 0.00 C ATOM 325 CG MET A 18 -4.702 2.940 6.425 1.00 0.00 C ATOM 326 SD MET A 18 -4.444 4.592 7.051 1.00 0.00 S ATOM 327 CE MET A 18 -5.053 4.391 8.717 1.00 0.00 C ATOM 0 H MET A 18 -4.304 1.945 2.637 1.00 0.00 H new ATOM 0 HA MET A 18 -5.961 1.300 4.916 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.564 2.519 4.641 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.572 3.948 4.521 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.698 2.591 6.696 1.00 0.00 H new ATOM 0 HG3 MET A 18 -3.989 2.254 6.881 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.965 5.336 9.253 1.00 0.00 H new ATOM 0 HE2 MET A 18 -6.099 4.087 8.688 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.467 3.627 9.229 1.00 0.00 H new ATOM 337 N ARG A 19 -6.717 3.759 2.872 1.00 0.00 N ATOM 338 CA ARG A 19 -7.782 4.660 2.465 1.00 0.00 C ATOM 339 C ARG A 19 -8.794 3.921 1.587 1.00 0.00 C ATOM 340 O ARG A 19 -9.957 3.777 1.960 1.00 0.00 O ATOM 341 CB ARG A 19 -7.227 5.859 1.694 1.00 0.00 C ATOM 342 CG ARG A 19 -6.728 6.943 2.653 1.00 0.00 C ATOM 343 CD ARG A 19 -5.263 7.286 2.377 1.00 0.00 C ATOM 344 NE ARG A 19 -4.931 8.599 2.972 1.00 0.00 N ATOM 345 CZ ARG A 19 -4.620 8.785 4.274 1.00 0.00 C ATOM 346 NH1 ARG A 19 -4.598 7.739 5.127 1.00 0.00 N ATOM 347 NH2 ARG A 19 -4.340 10.003 4.697 1.00 0.00 N ATOM 0 H ARG A 19 -5.890 3.780 2.275 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.274 5.021 3.368 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.410 5.535 1.049 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.001 6.270 1.046 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.341 7.838 2.547 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.838 6.602 3.682 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.615 6.514 2.793 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.082 7.308 1.302 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.937 9.416 2.361 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.817 6.801 4.790 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.362 7.886 6.108 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.360 10.787 4.045 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.103 10.161 5.677 1.00 0.00 H new ATOM 360 N LYS A 20 -8.315 3.474 0.436 1.00 0.00 N ATOM 361 CA LYS A 20 -9.163 2.754 -0.499 1.00 0.00 C ATOM 362 C LYS A 20 -9.290 1.297 -0.049 1.00 0.00 C ATOM 363 O LYS A 20 -8.851 0.941 1.043 1.00 0.00 O ATOM 364 CB LYS A 20 -8.640 2.912 -1.929 1.00 0.00 C ATOM 365 CG LYS A 20 -9.146 4.212 -2.557 1.00 0.00 C ATOM 366 CD LYS A 20 -9.399 4.034 -4.056 1.00 0.00 C ATOM 367 CE LYS A 20 -10.801 3.480 -4.314 1.00 0.00 C ATOM 368 NZ LYS A 20 -11.039 3.331 -5.767 1.00 0.00 N ATOM 0 H LYS A 20 -7.350 3.596 0.129 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.168 3.176 -0.503 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.550 2.906 -1.924 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.960 2.063 -2.533 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.066 4.524 -2.064 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.415 5.005 -2.399 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.283 4.991 -4.564 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.654 3.358 -4.476 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.914 2.515 -3.820 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.547 4.148 -3.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.995 2.954 -5.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.951 4.258 -6.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.338 2.676 -6.168 1.00 0.00 H new ATOM 382 N LEU A 21 -9.894 0.495 -0.913 1.00 0.00 N ATOM 383 CA LEU A 21 -10.084 -0.915 -0.617 1.00 0.00 C ATOM 384 C LEU A 21 -11.023 -1.058 0.582 1.00 0.00 C ATOM 385 O LEU A 21 -12.204 -1.364 0.418 1.00 0.00 O ATOM 386 CB LEU A 21 -8.735 -1.610 -0.428 1.00 0.00 C ATOM 387 CG LEU A 21 -8.787 -3.038 0.120 1.00 0.00 C ATOM 388 CD1 LEU A 21 -8.113 -4.020 -0.842 1.00 0.00 C ATOM 389 CD2 LEU A 21 -8.185 -3.109 1.525 1.00 0.00 C ATOM 0 H LEU A 21 -10.258 0.794 -1.818 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.561 -1.419 -1.458 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.221 -1.629 -1.389 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -8.128 -1.005 0.246 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.833 -3.334 0.202 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.164 -5.027 -0.429 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.625 -3.996 -1.804 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.070 -3.737 -0.979 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.235 -4.135 1.891 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.145 -2.785 1.492 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.746 -2.457 2.195 1.00 0.00 H new ATOM 401 N LYS A 22 -10.465 -0.829 1.761 1.00 0.00 N ATOM 402 CA LYS A 22 -11.237 -0.930 2.988 1.00 0.00 C ATOM 403 C LYS A 22 -10.886 0.246 3.903 1.00 0.00 C ATOM 404 O LYS A 22 -9.741 0.692 3.935 1.00 0.00 O ATOM 405 CB LYS A 22 -11.034 -2.298 3.639 1.00 0.00 C ATOM 406 CG LYS A 22 -12.261 -3.190 3.438 1.00 0.00 C ATOM 407 CD LYS A 22 -11.849 -4.616 3.071 1.00 0.00 C ATOM 408 CE LYS A 22 -13.068 -5.457 2.687 1.00 0.00 C ATOM 409 NZ LYS A 22 -13.241 -5.479 1.218 1.00 0.00 N ATOM 0 H LYS A 22 -9.486 -0.574 1.893 1.00 0.00 H new ATOM 0 HA LYS A 22 -12.304 -0.862 2.774 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.155 -2.781 3.212 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.842 -2.172 4.705 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -12.858 -3.204 4.350 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -12.891 -2.776 2.651 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -11.143 -4.592 2.241 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -11.335 -5.078 3.914 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -12.947 -6.474 3.060 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -13.962 -5.048 3.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -14.073 -6.054 0.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -13.377 -4.509 0.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -12.395 -5.890 0.775 1.00 0.00 H new ATOM 423 N LEU A 23 -11.894 0.714 4.625 1.00 0.00 N ATOM 424 CA LEU A 23 -11.706 1.828 5.539 1.00 0.00 C ATOM 425 C LEU A 23 -11.415 3.097 4.735 1.00 0.00 C ATOM 426 O LEU A 23 -10.268 3.533 4.651 1.00 0.00 O ATOM 427 CB LEU A 23 -10.631 1.496 6.575 1.00 0.00 C ATOM 428 CG LEU A 23 -10.918 0.294 7.478 1.00 0.00 C ATOM 429 CD1 LEU A 23 -9.665 -0.565 7.661 1.00 0.00 C ATOM 430 CD2 LEU A 23 -11.507 0.742 8.817 1.00 0.00 C ATOM 0 H LEU A 23 -12.843 0.342 4.595 1.00 0.00 H new ATOM 0 HA LEU A 23 -12.617 2.012 6.108 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -9.693 1.315 6.051 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -10.480 2.372 7.206 1.00 0.00 H new ATOM 0 HG LEU A 23 -11.667 -0.329 6.990 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -9.896 -1.412 8.307 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.329 -0.929 6.690 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -8.877 0.034 8.117 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -11.702 -0.131 9.439 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -10.800 1.399 9.324 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -12.440 1.278 8.643 1.00 0.00 H new TER 442 LEU A 23