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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot -146:sc= -1.89! USER MOD Single : A 3 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0272) 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 -144:sc= -0.536 (180deg=-2.46!) 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 7.769 5.951 -8.278 1.00 0.00 N ATOM 2 CA SER A 1 9.097 5.408 -8.052 1.00 0.00 C ATOM 3 C SER A 1 9.458 4.426 -9.169 1.00 0.00 C ATOM 4 O SER A 1 8.725 3.471 -9.421 1.00 0.00 O ATOM 5 CB SER A 1 9.186 4.718 -6.690 1.00 0.00 C ATOM 6 OG SER A 1 10.175 5.310 -5.854 1.00 0.00 O ATOM 0 H1 SER A 1 7.532 6.617 -7.515 1.00 0.00 H new ATOM 0 H2 SER A 1 7.748 6.449 -9.191 1.00 0.00 H new ATOM 0 H3 SER A 1 7.075 5.177 -8.290 1.00 0.00 H new ATOM 0 HA SER A 1 9.809 6.233 -8.058 1.00 0.00 H new ATOM 0 HB2 SER A 1 8.216 4.768 -6.195 1.00 0.00 H new ATOM 0 HB3 SER A 1 9.417 3.662 -6.833 1.00 0.00 H new ATOM 0 HG SER A 1 10.587 4.619 -5.295 1.00 0.00 H new ATOM 12 N LEU A 2 10.586 4.695 -9.809 1.00 0.00 N ATOM 13 CA LEU A 2 11.053 3.848 -10.893 1.00 0.00 C ATOM 14 C LEU A 2 12.581 3.891 -10.947 1.00 0.00 C ATOM 15 O LEU A 2 13.162 4.874 -11.405 1.00 0.00 O ATOM 16 CB LEU A 2 10.379 4.241 -12.209 1.00 0.00 C ATOM 17 CG LEU A 2 10.044 3.091 -13.162 1.00 0.00 C ATOM 18 CD1 LEU A 2 9.037 3.535 -14.224 1.00 0.00 C ATOM 19 CD2 LEU A 2 11.315 2.508 -13.785 1.00 0.00 C ATOM 0 H LEU A 2 11.191 5.489 -9.597 1.00 0.00 H new ATOM 0 HA LEU A 2 10.770 2.811 -10.715 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.457 4.774 -11.977 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.030 4.942 -12.732 1.00 0.00 H new ATOM 0 HG LEU A 2 9.573 2.295 -12.585 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.816 2.699 -14.888 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.119 3.865 -13.739 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.458 4.357 -14.803 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.049 1.693 -14.458 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.836 3.285 -14.344 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.966 2.130 -12.997 1.00 0.00 H new ATOM 31 N LYS A 3 13.189 2.814 -10.475 1.00 0.00 N ATOM 32 CA LYS A 3 14.639 2.717 -10.463 1.00 0.00 C ATOM 33 C LYS A 3 15.047 1.242 -10.435 1.00 0.00 C ATOM 34 O LYS A 3 15.615 0.733 -11.399 1.00 0.00 O ATOM 35 CB LYS A 3 15.223 3.540 -9.313 1.00 0.00 C ATOM 36 CG LYS A 3 16.730 3.314 -9.187 1.00 0.00 C ATOM 37 CD LYS A 3 17.409 4.508 -8.514 1.00 0.00 C ATOM 38 CE LYS A 3 17.539 4.287 -7.006 1.00 0.00 C ATOM 39 NZ LYS A 3 16.319 4.748 -6.308 1.00 0.00 N ATOM 0 H LYS A 3 12.704 2.000 -10.098 1.00 0.00 H new ATOM 0 HA LYS A 3 15.057 3.146 -11.374 1.00 0.00 H new ATOM 0 HB2 LYS A 3 15.023 4.598 -9.481 1.00 0.00 H new ATOM 0 HB3 LYS A 3 14.731 3.267 -8.379 1.00 0.00 H new ATOM 0 HG2 LYS A 3 16.919 2.410 -8.608 1.00 0.00 H new ATOM 0 HG3 LYS A 3 17.161 3.155 -10.175 1.00 0.00 H new ATOM 0 HD2 LYS A 3 18.397 4.662 -8.949 1.00 0.00 H new ATOM 0 HD3 LYS A 3 16.832 5.413 -8.704 1.00 0.00 H new ATOM 0 HE2 LYS A 3 17.705 3.230 -6.800 1.00 0.00 H new ATOM 0 HE3 LYS A 3 18.408 4.826 -6.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 16.469 4.702 -5.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 16.111 5.729 -6.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 15.518 4.138 -6.569 1.00 0.00 H new ATOM 53 N GLY A 4 14.742 0.599 -9.317 1.00 0.00 N ATOM 54 CA GLY A 4 15.070 -0.806 -9.149 1.00 0.00 C ATOM 55 C GLY A 4 14.182 -1.454 -8.085 1.00 0.00 C ATOM 56 O GLY A 4 13.232 -2.164 -8.411 1.00 0.00 O ATOM 0 H GLY A 4 14.271 1.026 -8.519 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.946 -1.328 -10.098 1.00 0.00 H new ATOM 0 HA3 GLY A 4 16.117 -0.907 -8.864 1.00 0.00 H new ATOM 60 N PHE A 5 14.522 -1.185 -6.833 1.00 0.00 N ATOM 61 CA PHE A 5 13.767 -1.732 -5.718 1.00 0.00 C ATOM 62 C PHE A 5 12.261 -1.621 -5.969 1.00 0.00 C ATOM 63 O PHE A 5 11.831 -0.928 -6.889 1.00 0.00 O ATOM 64 CB PHE A 5 14.128 -0.903 -4.484 1.00 0.00 C ATOM 65 CG PHE A 5 14.929 -1.672 -3.431 1.00 0.00 C ATOM 66 CD1 PHE A 5 14.290 -2.489 -2.553 1.00 0.00 C ATOM 67 CD2 PHE A 5 16.282 -1.537 -3.374 1.00 0.00 C ATOM 68 CE1 PHE A 5 15.034 -3.203 -1.575 1.00 0.00 C ATOM 69 CE2 PHE A 5 17.026 -2.250 -2.398 1.00 0.00 C ATOM 70 CZ PHE A 5 16.386 -3.068 -1.519 1.00 0.00 C ATOM 0 H PHE A 5 15.310 -0.595 -6.566 1.00 0.00 H new ATOM 0 HA PHE A 5 14.010 -2.786 -5.586 1.00 0.00 H new ATOM 0 HB2 PHE A 5 14.703 -0.032 -4.799 1.00 0.00 H new ATOM 0 HB3 PHE A 5 13.211 -0.531 -4.028 1.00 0.00 H new ATOM 0 HD1 PHE A 5 13.216 -2.596 -2.598 1.00 0.00 H new ATOM 0 HD2 PHE A 5 16.790 -0.887 -4.072 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.526 -3.852 -0.877 1.00 0.00 H new ATOM 0 HE2 PHE A 5 18.100 -2.143 -2.353 1.00 0.00 H new ATOM 0 HZ PHE A 5 16.952 -3.610 -0.776 1.00 0.00 H new ATOM 80 N ARG A 6 11.502 -2.316 -5.134 1.00 0.00 N ATOM 81 CA ARG A 6 10.055 -2.305 -5.253 1.00 0.00 C ATOM 82 C ARG A 6 9.412 -2.050 -3.889 1.00 0.00 C ATOM 83 O ARG A 6 8.220 -2.292 -3.705 1.00 0.00 O ATOM 84 CB ARG A 6 9.538 -3.632 -5.813 1.00 0.00 C ATOM 85 CG ARG A 6 8.948 -3.444 -7.212 1.00 0.00 C ATOM 86 CD ARG A 6 8.504 -4.783 -7.804 1.00 0.00 C ATOM 87 NE ARG A 6 9.083 -4.958 -9.154 1.00 0.00 N ATOM 88 CZ ARG A 6 8.958 -6.082 -9.892 1.00 0.00 C ATOM 89 NH1 ARG A 6 8.275 -7.143 -9.414 1.00 0.00 N ATOM 90 NH2 ARG A 6 9.516 -6.128 -11.087 1.00 0.00 N ATOM 0 H ARG A 6 11.863 -2.890 -4.372 1.00 0.00 H new ATOM 0 HA ARG A 6 9.785 -1.504 -5.941 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.352 -4.356 -5.852 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.779 -4.041 -5.146 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.098 -2.764 -7.164 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.689 -2.982 -7.864 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.821 -5.599 -7.155 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.416 -4.823 -7.858 1.00 0.00 H new ATOM 0 HE ARG A 6 9.610 -4.181 -9.552 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.848 -7.100 -8.489 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.185 -7.988 -9.978 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.032 -5.322 -11.440 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.431 -6.969 -11.657 1.00 0.00 H new ATOM 103 N LEU A 7 10.228 -1.563 -2.966 1.00 0.00 N ATOM 104 CA LEU A 7 9.754 -1.273 -1.624 1.00 0.00 C ATOM 105 C LEU A 7 8.849 -0.040 -1.664 1.00 0.00 C ATOM 106 O LEU A 7 7.745 -0.058 -1.121 1.00 0.00 O ATOM 107 CB LEU A 7 10.932 -1.140 -0.657 1.00 0.00 C ATOM 108 CG LEU A 7 10.797 -1.888 0.672 1.00 0.00 C ATOM 109 CD1 LEU A 7 11.257 -3.340 0.533 1.00 0.00 C ATOM 110 CD2 LEU A 7 11.540 -1.155 1.791 1.00 0.00 C ATOM 0 H LEU A 7 11.216 -1.362 -3.122 1.00 0.00 H new ATOM 0 HA LEU A 7 9.152 -2.099 -1.245 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.832 -1.494 -1.161 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.082 -0.082 -0.442 1.00 0.00 H new ATOM 0 HG LEU A 7 9.742 -1.910 0.947 1.00 0.00 H new ATOM 0 HD11 LEU A 7 11.151 -3.849 1.491 1.00 0.00 H new ATOM 0 HD12 LEU A 7 10.646 -3.845 -0.216 1.00 0.00 H new ATOM 0 HD13 LEU A 7 12.302 -3.363 0.224 1.00 0.00 H new ATOM 0 HD21 LEU A 7 11.428 -1.707 2.724 1.00 0.00 H new ATOM 0 HD22 LEU A 7 12.598 -1.081 1.538 1.00 0.00 H new ATOM 0 HD23 LEU A 7 11.124 -0.154 1.909 1.00 0.00 H new ATOM 122 N VAL A 8 9.350 1.002 -2.311 1.00 0.00 N ATOM 123 CA VAL A 8 8.600 2.241 -2.429 1.00 0.00 C ATOM 124 C VAL A 8 7.227 1.945 -3.035 1.00 0.00 C ATOM 125 O VAL A 8 6.243 2.605 -2.704 1.00 0.00 O ATOM 126 CB VAL A 8 9.402 3.264 -3.235 1.00 0.00 C ATOM 127 CG1 VAL A 8 8.607 4.556 -3.428 1.00 0.00 C ATOM 128 CG2 VAL A 8 10.754 3.545 -2.574 1.00 0.00 C ATOM 0 H VAL A 8 10.266 1.014 -2.759 1.00 0.00 H new ATOM 0 HA VAL A 8 8.433 2.682 -1.446 1.00 0.00 H new ATOM 0 HB VAL A 8 9.593 2.838 -4.220 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.201 5.266 -4.004 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.682 4.338 -3.963 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.370 4.986 -2.455 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.304 4.275 -3.167 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.593 3.939 -1.571 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.328 2.621 -2.513 1.00 0.00 H new ATOM 138 N LEU A 9 7.205 0.955 -3.914 1.00 0.00 N ATOM 139 CA LEU A 9 5.969 0.564 -4.570 1.00 0.00 C ATOM 140 C LEU A 9 5.067 -0.155 -3.564 1.00 0.00 C ATOM 141 O LEU A 9 3.847 -0.168 -3.716 1.00 0.00 O ATOM 142 CB LEU A 9 6.264 -0.258 -5.827 1.00 0.00 C ATOM 143 CG LEU A 9 6.241 0.509 -7.150 1.00 0.00 C ATOM 144 CD1 LEU A 9 6.744 -0.366 -8.300 1.00 0.00 C ATOM 145 CD2 LEU A 9 4.849 1.079 -7.429 1.00 0.00 C ATOM 0 H LEU A 9 8.024 0.411 -4.188 1.00 0.00 H new ATOM 0 HA LEU A 9 5.427 1.445 -4.913 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.245 -0.719 -5.714 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.537 -1.068 -5.887 1.00 0.00 H new ATOM 0 HG LEU A 9 6.924 1.354 -7.067 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.717 0.203 -9.229 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.767 -0.681 -8.097 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.106 -1.245 -8.395 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.860 1.620 -8.375 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.127 0.265 -7.485 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.567 1.760 -6.626 1.00 0.00 H new ATOM 157 N PHE A 10 5.704 -0.737 -2.558 1.00 0.00 N ATOM 158 CA PHE A 10 4.975 -1.456 -1.527 1.00 0.00 C ATOM 159 C PHE A 10 4.456 -0.498 -0.452 1.00 0.00 C ATOM 160 O PHE A 10 3.513 -0.821 0.270 1.00 0.00 O ATOM 161 CB PHE A 10 5.958 -2.438 -0.887 1.00 0.00 C ATOM 162 CG PHE A 10 5.760 -3.890 -1.326 1.00 0.00 C ATOM 163 CD1 PHE A 10 6.061 -4.263 -2.599 1.00 0.00 C ATOM 164 CD2 PHE A 10 5.284 -4.809 -0.442 1.00 0.00 C ATOM 165 CE1 PHE A 10 5.878 -5.611 -3.005 1.00 0.00 C ATOM 166 CE2 PHE A 10 5.102 -6.157 -0.849 1.00 0.00 C ATOM 167 CZ PHE A 10 5.402 -6.530 -2.123 1.00 0.00 C ATOM 0 H PHE A 10 6.717 -0.725 -2.435 1.00 0.00 H new ATOM 0 HA PHE A 10 4.117 -1.966 -1.965 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.975 -2.130 -1.132 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.860 -2.380 0.197 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.439 -3.534 -3.301 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.045 -4.513 0.569 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.117 -5.907 -4.016 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.725 -6.887 -0.147 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.262 -7.555 -2.433 1.00 0.00 H new ATOM 177 N VAL A 11 5.095 0.661 -0.379 1.00 0.00 N ATOM 178 CA VAL A 11 4.711 1.667 0.595 1.00 0.00 C ATOM 179 C VAL A 11 3.461 2.399 0.100 1.00 0.00 C ATOM 180 O VAL A 11 2.649 2.859 0.902 1.00 0.00 O ATOM 181 CB VAL A 11 5.886 2.609 0.867 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.506 3.679 1.892 1.00 0.00 C ATOM 183 CG2 VAL A 11 7.121 1.827 1.321 1.00 0.00 C ATOM 0 H VAL A 11 5.876 0.925 -0.979 1.00 0.00 H new ATOM 0 HA VAL A 11 4.459 1.200 1.547 1.00 0.00 H new ATOM 0 HB VAL A 11 6.134 3.114 -0.067 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.359 4.335 2.067 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.669 4.265 1.513 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.219 3.200 2.828 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.942 2.519 1.508 1.00 0.00 H new ATOM 0 HG22 VAL A 11 6.890 1.282 2.237 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.411 1.122 0.542 1.00 0.00 H new ATOM 193 N LYS A 12 3.347 2.484 -1.217 1.00 0.00 N ATOM 194 CA LYS A 12 2.210 3.151 -1.828 1.00 0.00 C ATOM 195 C LYS A 12 1.038 2.172 -1.921 1.00 0.00 C ATOM 196 O LYS A 12 -0.034 2.526 -2.408 1.00 0.00 O ATOM 197 CB LYS A 12 2.608 3.764 -3.172 1.00 0.00 C ATOM 198 CG LYS A 12 2.440 5.285 -3.152 1.00 0.00 C ATOM 199 CD LYS A 12 3.588 5.953 -2.394 1.00 0.00 C ATOM 200 CE LYS A 12 3.731 7.422 -2.799 1.00 0.00 C ATOM 201 NZ LYS A 12 3.180 8.305 -1.746 1.00 0.00 N ATOM 0 H LYS A 12 4.023 2.102 -1.878 1.00 0.00 H new ATOM 0 HA LYS A 12 1.880 3.985 -1.209 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.644 3.512 -3.398 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.995 3.337 -3.966 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.405 5.664 -4.173 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.491 5.544 -2.683 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.409 5.884 -1.321 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.519 5.424 -2.597 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.782 7.659 -2.967 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.210 7.599 -3.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.285 9.298 -2.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.172 8.090 -1.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.695 8.148 -0.856 1.00 0.00 H new ATOM 215 N ARG A 13 1.283 0.959 -1.445 1.00 0.00 N ATOM 216 CA ARG A 13 0.261 -0.074 -1.468 1.00 0.00 C ATOM 217 C ARG A 13 -0.508 -0.090 -0.146 1.00 0.00 C ATOM 218 O ARG A 13 -1.737 -0.093 -0.138 1.00 0.00 O ATOM 219 CB ARG A 13 0.878 -1.453 -1.708 1.00 0.00 C ATOM 220 CG ARG A 13 0.540 -1.968 -3.109 1.00 0.00 C ATOM 221 CD ARG A 13 1.648 -1.620 -4.105 1.00 0.00 C ATOM 222 NE ARG A 13 1.353 -2.224 -5.423 1.00 0.00 N ATOM 223 CZ ARG A 13 2.292 -2.531 -6.343 1.00 0.00 C ATOM 224 NH1 ARG A 13 3.597 -2.289 -6.095 1.00 0.00 N ATOM 225 NH2 ARG A 13 1.916 -3.068 -7.488 1.00 0.00 N ATOM 0 H ARG A 13 2.174 0.669 -1.042 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.422 0.154 -2.286 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.960 -1.397 -1.588 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.510 -2.155 -0.960 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.400 -3.049 -3.079 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.403 -1.534 -3.442 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.733 -0.538 -4.203 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.607 -1.983 -3.736 1.00 0.00 H new ATOM 0 HE ARG A 13 0.378 -2.421 -5.651 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.879 -1.872 -5.208 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.301 -2.524 -6.795 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.928 -3.246 -7.668 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.614 -3.306 -8.193 1.00 0.00 H new ATOM 238 N TYR A 14 0.250 -0.100 0.942 1.00 0.00 N ATOM 239 CA TYR A 14 -0.345 -0.116 2.267 1.00 0.00 C ATOM 240 C TYR A 14 -1.166 1.151 2.516 1.00 0.00 C ATOM 241 O TYR A 14 -2.153 1.122 3.250 1.00 0.00 O ATOM 242 CB TYR A 14 0.824 -0.154 3.254 1.00 0.00 C ATOM 243 CG TYR A 14 1.150 1.202 3.884 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.264 1.783 4.769 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.331 1.844 3.568 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.571 3.058 5.362 1.00 0.00 C ATOM 247 CE2 TYR A 14 2.636 3.120 4.161 1.00 0.00 C ATOM 248 CZ TYR A 14 1.742 3.664 5.029 1.00 0.00 C ATOM 249 OH TYR A 14 2.031 4.869 5.590 1.00 0.00 O ATOM 0 H TYR A 14 1.270 -0.097 0.932 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.013 -0.970 2.377 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.594 -0.866 4.047 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.709 -0.526 2.739 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.660 1.281 5.016 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.025 1.389 2.877 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.113 3.523 6.056 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.555 3.634 3.922 1.00 0.00 H new ATOM 0 HH TYR A 14 2.899 5.183 5.262 1.00 0.00 H new ATOM 259 N VAL A 15 -0.727 2.233 1.890 1.00 0.00 N ATOM 260 CA VAL A 15 -1.409 3.508 2.034 1.00 0.00 C ATOM 261 C VAL A 15 -2.758 3.445 1.314 1.00 0.00 C ATOM 262 O VAL A 15 -3.797 3.728 1.908 1.00 0.00 O ATOM 263 CB VAL A 15 -0.514 4.641 1.527 1.00 0.00 C ATOM 264 CG1 VAL A 15 0.801 4.692 2.308 1.00 0.00 C ATOM 265 CG2 VAL A 15 -0.254 4.504 0.026 1.00 0.00 C ATOM 0 H VAL A 15 0.092 2.253 1.282 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.611 3.716 3.085 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.039 5.582 1.692 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.419 5.506 1.928 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.591 4.859 3.364 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.332 3.747 2.189 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.384 5.322 -0.309 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.240 3.553 -0.172 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.201 4.540 -0.512 1.00 0.00 H new ATOM 275 N ARG A 16 -2.697 3.071 0.044 1.00 0.00 N ATOM 276 CA ARG A 16 -3.900 2.966 -0.764 1.00 0.00 C ATOM 277 C ARG A 16 -4.824 1.883 -0.202 1.00 0.00 C ATOM 278 O ARG A 16 -6.026 1.892 -0.463 1.00 0.00 O ATOM 279 CB ARG A 16 -3.560 2.633 -2.218 1.00 0.00 C ATOM 280 CG ARG A 16 -4.447 3.425 -3.182 1.00 0.00 C ATOM 281 CD ARG A 16 -3.893 4.835 -3.404 1.00 0.00 C ATOM 282 NE ARG A 16 -4.800 5.836 -2.799 1.00 0.00 N ATOM 283 CZ ARG A 16 -5.875 6.360 -3.425 1.00 0.00 C ATOM 284 NH1 ARG A 16 -6.186 5.982 -4.684 1.00 0.00 N ATOM 285 NH2 ARG A 16 -6.615 7.248 -2.790 1.00 0.00 N ATOM 0 H ARG A 16 -1.833 2.837 -0.445 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.405 3.931 -0.733 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.512 2.861 -2.412 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.691 1.565 -2.391 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.512 2.901 -4.136 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.459 3.487 -2.783 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.900 4.918 -2.963 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.785 5.028 -4.471 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.600 6.150 -1.849 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.607 5.296 -5.168 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.000 6.382 -5.150 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.372 7.529 -1.840 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.431 7.654 -3.249 1.00 0.00 H new ATOM 298 N LYS A 17 -4.227 0.976 0.558 1.00 0.00 N ATOM 299 CA LYS A 17 -4.981 -0.111 1.157 1.00 0.00 C ATOM 300 C LYS A 17 -5.628 0.379 2.455 1.00 0.00 C ATOM 301 O LYS A 17 -6.581 -0.227 2.945 1.00 0.00 O ATOM 302 CB LYS A 17 -4.092 -1.342 1.341 1.00 0.00 C ATOM 303 CG LYS A 17 -3.950 -2.116 0.029 1.00 0.00 C ATOM 304 CD LYS A 17 -5.275 -2.772 -0.365 1.00 0.00 C ATOM 305 CE LYS A 17 -5.223 -4.286 -0.151 1.00 0.00 C ATOM 306 NZ LYS A 17 -6.567 -4.881 -0.325 1.00 0.00 N ATOM 0 H LYS A 17 -3.230 0.972 0.772 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.788 -0.425 0.495 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.108 -1.035 1.695 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.517 -1.991 2.106 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.624 -1.441 -0.763 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.179 -2.879 0.134 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.086 -2.345 0.226 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.495 -2.556 -1.411 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.526 -4.735 -0.858 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.849 -4.505 0.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.513 -5.909 -0.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.223 -4.465 0.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.910 -4.688 -1.288 1.00 0.00 H new ATOM 320 N MET A 18 -5.087 1.470 2.974 1.00 0.00 N ATOM 321 CA MET A 18 -5.600 2.048 4.205 1.00 0.00 C ATOM 322 C MET A 18 -6.882 2.843 3.944 1.00 0.00 C ATOM 323 O MET A 18 -7.873 2.678 4.653 1.00 0.00 O ATOM 324 CB MET A 18 -4.542 2.969 4.816 1.00 0.00 C ATOM 325 CG MET A 18 -4.872 3.289 6.275 1.00 0.00 C ATOM 326 SD MET A 18 -3.609 4.342 6.970 1.00 0.00 S ATOM 327 CE MET A 18 -4.597 5.762 7.408 1.00 0.00 C ATOM 0 H MET A 18 -4.298 1.970 2.565 1.00 0.00 H new ATOM 0 HA MET A 18 -5.832 1.238 4.897 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.563 2.494 4.756 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.483 3.893 4.241 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.842 3.781 6.337 1.00 0.00 H new ATOM 0 HG3 MET A 18 -4.945 2.366 6.851 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.019 6.672 7.244 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.494 5.786 6.789 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.882 5.697 8.458 1.00 0.00 H new ATOM 337 N ARG A 19 -6.819 3.688 2.927 1.00 0.00 N ATOM 338 CA ARG A 19 -7.962 4.510 2.564 1.00 0.00 C ATOM 339 C ARG A 19 -8.815 3.797 1.514 1.00 0.00 C ATOM 340 O ARG A 19 -8.705 4.081 0.322 1.00 0.00 O ATOM 341 CB ARG A 19 -7.513 5.865 2.013 1.00 0.00 C ATOM 342 CG ARG A 19 -7.036 6.784 3.140 1.00 0.00 C ATOM 343 CD ARG A 19 -5.508 6.809 3.216 1.00 0.00 C ATOM 344 NE ARG A 19 -5.075 7.503 4.450 1.00 0.00 N ATOM 345 CZ ARG A 19 -5.136 8.839 4.628 1.00 0.00 C ATOM 346 NH1 ARG A 19 -5.616 9.639 3.652 1.00 0.00 N ATOM 347 NH2 ARG A 19 -4.722 9.352 5.771 1.00 0.00 N ATOM 0 H ARG A 19 -5.994 3.822 2.342 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.552 4.675 3.465 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.709 5.720 1.292 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.338 6.336 1.479 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.412 7.794 2.975 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.446 6.443 4.091 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.118 5.791 3.205 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.100 7.316 2.341 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.707 6.935 5.214 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.936 9.234 2.772 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.659 10.648 3.795 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.363 8.741 6.504 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.761 10.360 5.922 1.00 0.00 H new ATOM 360 N LYS A 20 -9.648 2.884 1.994 1.00 0.00 N ATOM 361 CA LYS A 20 -10.521 2.129 1.111 1.00 0.00 C ATOM 362 C LYS A 20 -11.809 1.776 1.856 1.00 0.00 C ATOM 363 O LYS A 20 -12.899 2.166 1.438 1.00 0.00 O ATOM 364 CB LYS A 20 -9.785 0.913 0.543 1.00 0.00 C ATOM 365 CG LYS A 20 -10.153 0.686 -0.924 1.00 0.00 C ATOM 366 CD LYS A 20 -9.297 -0.424 -1.538 1.00 0.00 C ATOM 367 CE LYS A 20 -9.684 -1.791 -0.971 1.00 0.00 C ATOM 368 NZ LYS A 20 -10.634 -2.477 -1.875 1.00 0.00 N ATOM 0 H LYS A 20 -9.736 2.650 2.983 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.806 2.732 0.249 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.709 1.060 0.633 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -10.036 0.027 1.126 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -11.208 0.422 -1.002 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -10.014 1.610 -1.485 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.421 -0.427 -2.621 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.243 -0.228 -1.338 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.791 -2.403 -0.840 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.134 -1.668 0.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.886 -3.403 -1.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.493 -1.899 -1.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.192 -2.611 -2.807 1.00 0.00 H new ATOM 382 N LEU A 21 -11.643 1.040 2.946 1.00 0.00 N ATOM 383 CA LEU A 21 -12.780 0.630 3.752 1.00 0.00 C ATOM 384 C LEU A 21 -13.925 0.202 2.831 1.00 0.00 C ATOM 385 O LEU A 21 -14.932 0.898 2.724 1.00 0.00 O ATOM 386 CB LEU A 21 -13.165 1.735 4.738 1.00 0.00 C ATOM 387 CG LEU A 21 -12.355 1.787 6.035 1.00 0.00 C ATOM 388 CD1 LEU A 21 -12.405 3.184 6.656 1.00 0.00 C ATOM 389 CD2 LEU A 21 -12.818 0.707 7.015 1.00 0.00 C ATOM 0 H LEU A 21 -10.738 0.717 3.289 1.00 0.00 H new ATOM 0 HA LEU A 21 -12.521 -0.235 4.363 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -13.067 2.696 4.233 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -14.218 1.615 4.995 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.312 1.578 5.795 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -11.822 3.194 7.577 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.990 3.909 5.955 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -13.439 3.446 6.879 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.226 0.766 7.928 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -13.870 0.860 7.254 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -12.688 -0.276 6.562 1.00 0.00 H new ATOM 401 N LYS A 22 -13.730 -0.942 2.191 1.00 0.00 N ATOM 402 CA LYS A 22 -14.734 -1.471 1.283 1.00 0.00 C ATOM 403 C LYS A 22 -15.497 -2.601 1.976 1.00 0.00 C ATOM 404 O LYS A 22 -14.900 -3.590 2.399 1.00 0.00 O ATOM 405 CB LYS A 22 -14.091 -1.886 -0.043 1.00 0.00 C ATOM 406 CG LYS A 22 -15.104 -1.815 -1.188 1.00 0.00 C ATOM 407 CD LYS A 22 -14.933 -2.997 -2.144 1.00 0.00 C ATOM 408 CE LYS A 22 -14.866 -2.521 -3.597 1.00 0.00 C ATOM 409 NZ LYS A 22 -15.629 -3.436 -4.477 1.00 0.00 N ATOM 0 H LYS A 22 -12.892 -1.517 2.283 1.00 0.00 H new ATOM 0 HA LYS A 22 -15.463 -0.701 1.031 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -13.244 -1.235 -0.261 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -13.700 -2.900 0.040 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -16.116 -1.813 -0.783 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -14.977 -0.880 -1.733 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -14.023 -3.543 -1.894 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -15.765 -3.691 -2.023 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -15.270 -1.511 -3.674 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -13.827 -2.475 -3.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -15.574 -3.099 -5.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -15.226 -4.393 -4.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -16.624 -3.459 -4.175 1.00 0.00 H new ATOM 423 N LEU A 23 -16.806 -2.417 2.071 1.00 0.00 N ATOM 424 CA LEU A 23 -17.657 -3.409 2.705 1.00 0.00 C ATOM 425 C LEU A 23 -19.067 -3.317 2.118 1.00 0.00 C ATOM 426 O LEU A 23 -19.245 -2.846 0.995 1.00 0.00 O ATOM 427 CB LEU A 23 -17.615 -3.256 4.227 1.00 0.00 C ATOM 428 CG LEU A 23 -18.554 -2.206 4.823 1.00 0.00 C ATOM 429 CD1 LEU A 23 -18.463 -0.888 4.050 1.00 0.00 C ATOM 430 CD2 LEU A 23 -19.990 -2.731 4.893 1.00 0.00 C ATOM 0 H LEU A 23 -17.298 -1.595 1.719 1.00 0.00 H new ATOM 0 HA LEU A 23 -17.290 -4.414 2.497 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -17.850 -4.221 4.676 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -16.594 -3.009 4.519 1.00 0.00 H new ATOM 0 HG LEU A 23 -18.235 -2.003 5.845 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -19.140 -0.158 4.494 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -17.442 -0.510 4.095 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -18.742 -1.056 3.010 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -20.637 -1.965 5.320 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -20.336 -2.980 3.890 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -20.021 -3.623 5.519 1.00 0.00 H new TER 442 LEU A 23