USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 232 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 Set 1.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 17 SER OG : rot 180:sc= -0.171 USER MOD Single : A 1 PHE N :NH3+ 131:sc= 0.0333 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= -0.0066 K(o=-0.0066,f=-1.3!) USER MOD Single : A 10 MET CE :methyl -170:sc= -0.0789 (180deg=-0.285) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 41:sc= 0.239 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -12.090 3.011 1.357 1.00 0.00 N ATOM 2 CA PHE A 1 -11.438 2.018 0.454 1.00 0.00 C ATOM 3 C PHE A 1 -10.683 0.972 1.279 1.00 0.00 C ATOM 4 O PHE A 1 -10.181 1.255 2.350 1.00 0.00 O ATOM 5 CB PHE A 1 -10.465 2.836 -0.396 1.00 0.00 C ATOM 6 CG PHE A 1 -9.818 1.939 -1.424 1.00 0.00 C ATOM 7 CD1 PHE A 1 -8.902 0.959 -1.021 1.00 0.00 C ATOM 8 CD2 PHE A 1 -10.133 2.088 -2.780 1.00 0.00 C ATOM 9 CE1 PHE A 1 -8.303 0.127 -1.975 1.00 0.00 C ATOM 10 CE2 PHE A 1 -9.534 1.257 -3.733 1.00 0.00 C ATOM 11 CZ PHE A 1 -8.619 0.276 -3.331 1.00 0.00 C ATOM 0 H1 PHE A 1 -11.868 3.974 1.032 1.00 0.00 H new ATOM 0 H2 PHE A 1 -13.120 2.869 1.343 1.00 0.00 H new ATOM 0 H3 PHE A 1 -11.737 2.883 2.327 1.00 0.00 H new ATOM 0 HA PHE A 1 -12.160 1.479 -0.159 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -10.994 3.651 -0.890 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -9.703 3.289 0.238 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -8.658 0.845 0.025 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -10.838 2.845 -3.090 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -7.597 -0.630 -1.665 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -9.777 1.372 -4.779 1.00 0.00 H new ATOM 0 HZ PHE A 1 -8.157 -0.366 -4.067 1.00 0.00 H new ATOM 23 N LYS A 2 -10.599 -0.235 0.790 1.00 0.00 N ATOM 24 CA LYS A 2 -9.876 -1.297 1.546 1.00 0.00 C ATOM 25 C LYS A 2 -9.073 -2.178 0.585 1.00 0.00 C ATOM 26 O LYS A 2 -9.626 -2.882 -0.237 1.00 0.00 O ATOM 27 CB LYS A 2 -10.974 -2.112 2.230 1.00 0.00 C ATOM 28 CG LYS A 2 -10.481 -2.587 3.598 1.00 0.00 C ATOM 29 CD LYS A 2 -10.503 -4.117 3.647 1.00 0.00 C ATOM 30 CE LYS A 2 -10.883 -4.579 5.054 1.00 0.00 C ATOM 31 NZ LYS A 2 -10.697 -6.056 5.038 1.00 0.00 N ATOM 0 H LYS A 2 -11.000 -0.532 -0.100 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.167 -0.884 2.264 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.873 -1.506 2.346 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -11.245 -2.968 1.612 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.470 -2.221 3.779 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.113 -2.178 4.386 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -11.218 -4.504 2.921 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.525 -4.514 3.375 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -10.251 -4.110 5.808 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -11.913 -4.313 5.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -10.939 -6.446 5.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.316 -6.476 4.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -9.706 -6.279 4.816 1.00 0.00 H new ATOM 45 N CYS A 3 -7.772 -2.144 0.681 1.00 0.00 N ATOM 46 CA CYS A 3 -6.935 -2.980 -0.228 1.00 0.00 C ATOM 47 C CYS A 3 -6.824 -4.403 0.307 1.00 0.00 C ATOM 48 O CYS A 3 -7.646 -4.861 1.075 1.00 0.00 O ATOM 49 CB CYS A 3 -5.563 -2.313 -0.237 1.00 0.00 C ATOM 50 SG CYS A 3 -4.817 -2.507 -1.874 1.00 0.00 S ATOM 0 H CYS A 3 -7.252 -1.574 1.349 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.365 -3.047 -1.227 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.658 -1.255 0.009 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.923 -2.761 0.523 1.00 0.00 H new ATOM 55 N ARG A 4 -5.809 -5.106 -0.102 1.00 0.00 N ATOM 56 CA ARG A 4 -5.637 -6.509 0.372 1.00 0.00 C ATOM 57 C ARG A 4 -4.168 -6.947 0.295 1.00 0.00 C ATOM 58 O ARG A 4 -3.711 -7.741 1.093 1.00 0.00 O ATOM 59 CB ARG A 4 -6.508 -7.347 -0.572 1.00 0.00 C ATOM 60 CG ARG A 4 -6.017 -8.798 -0.596 1.00 0.00 C ATOM 61 CD ARG A 4 -4.852 -8.924 -1.581 1.00 0.00 C ATOM 62 NE ARG A 4 -5.180 -10.115 -2.414 1.00 0.00 N ATOM 63 CZ ARG A 4 -4.222 -10.856 -2.899 1.00 0.00 C ATOM 64 NH1 ARG A 4 -3.408 -10.367 -3.793 1.00 0.00 N ATOM 65 NH2 ARG A 4 -4.078 -12.086 -2.490 1.00 0.00 N ATOM 0 H ARG A 4 -5.090 -4.772 -0.744 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.928 -6.625 1.416 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.548 -7.312 -0.246 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.475 -6.928 -1.578 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.699 -9.103 0.401 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.829 -9.464 -0.889 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.755 -8.028 -2.194 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.905 -9.057 -1.058 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.154 -10.351 -2.605 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.520 -9.405 -4.113 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.659 -10.946 -4.172 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.714 -12.469 -1.791 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.329 -12.665 -2.869 1.00 0.00 H new ATOM 79 N ARG A 5 -3.425 -6.457 -0.660 1.00 0.00 N ATOM 80 CA ARG A 5 -1.997 -6.883 -0.769 1.00 0.00 C ATOM 81 C ARG A 5 -1.073 -5.694 -1.041 1.00 0.00 C ATOM 82 O ARG A 5 -0.629 -5.483 -2.152 1.00 0.00 O ATOM 83 CB ARG A 5 -1.967 -7.857 -1.947 1.00 0.00 C ATOM 84 CG ARG A 5 -1.623 -9.260 -1.442 1.00 0.00 C ATOM 85 CD ARG A 5 -0.278 -9.698 -2.027 1.00 0.00 C ATOM 86 NE ARG A 5 -0.453 -11.141 -2.349 1.00 0.00 N ATOM 87 CZ ARG A 5 0.593 -11.892 -2.564 1.00 0.00 C ATOM 88 NH1 ARG A 5 1.412 -11.607 -3.539 1.00 0.00 N ATOM 89 NH2 ARG A 5 0.817 -12.930 -1.805 1.00 0.00 N ATOM 0 H ARG A 5 -3.739 -5.788 -1.363 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.645 -7.334 0.159 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.935 -7.867 -2.449 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.230 -7.533 -2.682 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.577 -9.265 -0.353 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.404 -9.964 -1.731 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.028 -9.122 -2.918 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.531 -9.548 -1.313 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.389 -11.542 -2.402 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.235 -10.797 -4.133 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.229 -12.194 -3.707 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.175 -13.154 -1.045 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.634 -13.517 -1.972 1.00 0.00 H new ATOM 103 N TRP A 6 -0.758 -4.925 -0.035 1.00 0.00 N ATOM 104 CA TRP A 6 0.151 -3.774 -0.240 1.00 0.00 C ATOM 105 C TRP A 6 1.547 -4.281 -0.617 1.00 0.00 C ATOM 106 O TRP A 6 2.334 -4.645 0.233 1.00 0.00 O ATOM 107 CB TRP A 6 0.176 -3.062 1.109 1.00 0.00 C ATOM 108 CG TRP A 6 -1.176 -2.519 1.378 1.00 0.00 C ATOM 109 CD1 TRP A 6 -2.220 -3.227 1.831 1.00 0.00 C ATOM 110 CD2 TRP A 6 -1.640 -1.162 1.204 1.00 0.00 C ATOM 111 NE1 TRP A 6 -3.312 -2.387 1.944 1.00 0.00 N ATOM 112 CE2 TRP A 6 -2.999 -1.095 1.570 1.00 0.00 C ATOM 113 CE3 TRP A 6 -1.006 0.000 0.765 1.00 0.00 C ATOM 114 CZ2 TRP A 6 -3.713 0.102 1.502 1.00 0.00 C ATOM 115 CZ3 TRP A 6 -1.712 1.211 0.692 1.00 0.00 C ATOM 116 CH2 TRP A 6 -3.067 1.262 1.061 1.00 0.00 C ATOM 0 H TRP A 6 -1.094 -5.048 0.920 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.173 -3.111 -1.042 1.00 0.00 H new ATOM 0 HB2 TRP A 6 0.470 -3.755 1.898 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.912 -2.258 1.100 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.210 -4.280 2.069 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.234 -2.684 2.264 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.035 -0.032 0.479 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.754 0.133 1.787 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.213 2.106 0.351 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.609 2.195 1.004 1.00 0.00 H new ATOM 127 N GLN A 7 1.857 -4.320 -1.884 1.00 0.00 N ATOM 128 CA GLN A 7 3.201 -4.816 -2.304 1.00 0.00 C ATOM 129 C GLN A 7 4.235 -3.687 -2.229 1.00 0.00 C ATOM 130 O GLN A 7 4.274 -2.809 -3.068 1.00 0.00 O ATOM 131 CB GLN A 7 3.009 -5.288 -3.749 1.00 0.00 C ATOM 132 CG GLN A 7 4.367 -5.379 -4.449 1.00 0.00 C ATOM 133 CD GLN A 7 4.220 -6.174 -5.748 1.00 0.00 C ATOM 134 OE1 GLN A 7 3.120 -6.451 -6.181 1.00 0.00 O ATOM 135 NE2 GLN A 7 5.291 -6.553 -6.391 1.00 0.00 N ATOM 0 H GLN A 7 1.242 -4.032 -2.645 1.00 0.00 H new ATOM 0 HA GLN A 7 3.570 -5.615 -1.660 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.517 -6.261 -3.761 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.359 -4.596 -4.284 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.745 -4.379 -4.663 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.093 -5.862 -3.795 1.00 0.00 H new ATOM 0 HE21 GLN A 7 6.214 -6.320 -6.026 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.204 -7.083 -7.258 1.00 0.00 H new ATOM 144 N TRP A 8 5.075 -3.706 -1.227 1.00 0.00 N ATOM 145 CA TRP A 8 6.107 -2.639 -1.096 1.00 0.00 C ATOM 146 C TRP A 8 6.769 -2.364 -2.446 1.00 0.00 C ATOM 147 O TRP A 8 7.579 -3.136 -2.919 1.00 0.00 O ATOM 148 CB TRP A 8 7.124 -3.196 -0.109 1.00 0.00 C ATOM 149 CG TRP A 8 6.677 -2.865 1.273 1.00 0.00 C ATOM 150 CD1 TRP A 8 6.163 -3.747 2.143 1.00 0.00 C ATOM 151 CD2 TRP A 8 6.680 -1.579 1.949 1.00 0.00 C ATOM 152 NE1 TRP A 8 5.855 -3.092 3.319 1.00 0.00 N ATOM 153 CE2 TRP A 8 6.159 -1.749 3.249 1.00 0.00 C ATOM 154 CE3 TRP A 8 7.087 -0.298 1.562 1.00 0.00 C ATOM 155 CZ2 TRP A 8 6.044 -0.680 4.138 1.00 0.00 C ATOM 156 CZ3 TRP A 8 6.975 0.785 2.449 1.00 0.00 C ATOM 157 CH2 TRP A 8 6.454 0.594 3.737 1.00 0.00 C ATOM 0 H TRP A 8 5.090 -4.415 -0.494 1.00 0.00 H new ATOM 0 HA TRP A 8 5.679 -1.695 -0.758 1.00 0.00 H new ATOM 0 HB2 TRP A 8 7.215 -4.276 -0.229 1.00 0.00 H new ATOM 0 HB3 TRP A 8 8.109 -2.770 -0.300 1.00 0.00 H new ATOM 0 HD1 TRP A 8 6.014 -4.800 1.954 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.452 -3.546 4.139 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.491 -0.140 0.573 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.641 -0.836 5.128 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.292 1.770 2.138 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.370 1.429 4.417 1.00 0.00 H new ATOM 168 N ARG A 9 6.437 -1.268 -3.068 1.00 0.00 N ATOM 169 CA ARG A 9 7.058 -0.947 -4.381 1.00 0.00 C ATOM 170 C ARG A 9 8.457 -0.373 -4.154 1.00 0.00 C ATOM 171 O ARG A 9 8.921 -0.279 -3.036 1.00 0.00 O ATOM 172 CB ARG A 9 6.141 0.104 -5.009 1.00 0.00 C ATOM 173 CG ARG A 9 4.854 -0.566 -5.495 1.00 0.00 C ATOM 174 CD ARG A 9 4.153 0.347 -6.503 1.00 0.00 C ATOM 175 NE ARG A 9 3.293 -0.563 -7.310 1.00 0.00 N ATOM 176 CZ ARG A 9 2.134 -0.149 -7.745 1.00 0.00 C ATOM 177 NH1 ARG A 9 2.052 0.958 -8.432 1.00 0.00 N ATOM 178 NH2 ARG A 9 1.058 -0.841 -7.494 1.00 0.00 N ATOM 0 H ARG A 9 5.764 -0.583 -2.725 1.00 0.00 H new ATOM 0 HA ARG A 9 7.163 -1.822 -5.022 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.907 0.880 -4.280 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.647 0.592 -5.842 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.083 -1.527 -5.956 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.195 -0.767 -4.651 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.558 1.109 -5.999 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.874 0.869 -7.131 1.00 0.00 H new ATOM 0 HE ARG A 9 3.610 -1.509 -7.523 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.894 1.500 -8.629 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.146 1.281 -8.772 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.122 -1.706 -6.958 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.153 -0.517 -7.834 1.00 0.00 H new ATOM 192 N MET A 10 9.136 0.010 -5.197 1.00 0.00 N ATOM 193 CA MET A 10 10.503 0.571 -5.014 1.00 0.00 C ATOM 194 C MET A 10 10.486 2.078 -5.256 1.00 0.00 C ATOM 195 O MET A 10 9.898 2.565 -6.201 1.00 0.00 O ATOM 196 CB MET A 10 11.425 -0.110 -6.041 1.00 0.00 C ATOM 197 CG MET A 10 10.718 -1.255 -6.785 1.00 0.00 C ATOM 198 SD MET A 10 10.254 -2.551 -5.608 1.00 0.00 S ATOM 199 CE MET A 10 8.935 -3.295 -6.598 1.00 0.00 C ATOM 0 H MET A 10 8.808 -0.040 -6.161 1.00 0.00 H new ATOM 0 HA MET A 10 10.856 0.391 -3.999 1.00 0.00 H new ATOM 0 HB2 MET A 10 11.772 0.630 -6.762 1.00 0.00 H new ATOM 0 HB3 MET A 10 12.308 -0.499 -5.533 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.831 -0.878 -7.294 1.00 0.00 H new ATOM 0 HG3 MET A 10 11.376 -1.665 -7.552 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.383 -4.011 -5.989 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.257 -2.515 -6.945 1.00 0.00 H new ATOM 0 HE3 MET A 10 9.369 -3.807 -7.457 1.00 0.00 H new ATOM 209 N LYS A 11 11.131 2.818 -4.403 1.00 0.00 N ATOM 210 CA LYS A 11 11.169 4.293 -4.563 1.00 0.00 C ATOM 211 C LYS A 11 12.598 4.799 -4.365 1.00 0.00 C ATOM 212 O LYS A 11 13.540 4.033 -4.345 1.00 0.00 O ATOM 213 CB LYS A 11 10.256 4.831 -3.464 1.00 0.00 C ATOM 214 CG LYS A 11 10.501 4.072 -2.159 1.00 0.00 C ATOM 215 CD LYS A 11 10.479 5.056 -0.988 1.00 0.00 C ATOM 216 CE LYS A 11 9.358 4.674 -0.019 1.00 0.00 C ATOM 217 NZ LYS A 11 8.706 5.963 0.341 1.00 0.00 N ATOM 0 H LYS A 11 11.638 2.460 -3.594 1.00 0.00 H new ATOM 0 HA LYS A 11 10.847 4.614 -5.554 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.441 5.895 -3.315 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.213 4.728 -3.764 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.736 3.308 -2.021 1.00 0.00 H new ATOM 0 HG3 LYS A 11 11.462 3.558 -2.199 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.439 5.045 -0.472 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.326 6.071 -1.355 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.649 3.990 -0.485 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.753 4.171 0.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.925 5.784 1.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.403 6.592 0.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.333 6.415 -0.518 1.00 0.00 H new ATOM 231 N LYS A 12 12.765 6.081 -4.213 1.00 0.00 N ATOM 232 CA LYS A 12 14.138 6.626 -4.010 1.00 0.00 C ATOM 233 C LYS A 12 14.759 6.016 -2.755 1.00 0.00 C ATOM 234 O LYS A 12 14.291 5.024 -2.234 1.00 0.00 O ATOM 235 CB LYS A 12 13.964 8.136 -3.836 1.00 0.00 C ATOM 236 CG LYS A 12 12.980 8.669 -4.880 1.00 0.00 C ATOM 237 CD LYS A 12 13.310 10.130 -5.193 1.00 0.00 C ATOM 238 CE LYS A 12 12.211 11.034 -4.630 1.00 0.00 C ATOM 239 NZ LYS A 12 12.936 12.169 -3.993 1.00 0.00 N ATOM 0 H LYS A 12 12.016 6.774 -4.220 1.00 0.00 H new ATOM 0 HA LYS A 12 14.796 6.393 -4.847 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.598 8.356 -2.833 1.00 0.00 H new ATOM 0 HB3 LYS A 12 14.926 8.637 -3.941 1.00 0.00 H new ATOM 0 HG2 LYS A 12 13.037 8.069 -5.789 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.959 8.587 -4.508 1.00 0.00 H new ATOM 0 HD2 LYS A 12 14.273 10.397 -4.759 1.00 0.00 H new ATOM 0 HD3 LYS A 12 13.396 10.272 -6.270 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.545 11.384 -5.419 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.595 10.502 -3.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 12.249 12.834 -3.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 13.557 11.806 -3.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 13.509 12.661 -4.709 1.00 0.00 H new ATOM 253 N LEU A 13 15.811 6.604 -2.271 1.00 0.00 N ATOM 254 CA LEU A 13 16.476 6.069 -1.054 1.00 0.00 C ATOM 255 C LEU A 13 15.525 6.123 0.145 1.00 0.00 C ATOM 256 O LEU A 13 14.489 6.757 0.101 1.00 0.00 O ATOM 257 CB LEU A 13 17.673 6.992 -0.824 1.00 0.00 C ATOM 258 CG LEU A 13 17.180 8.352 -0.327 1.00 0.00 C ATOM 259 CD1 LEU A 13 17.828 8.668 1.023 1.00 0.00 C ATOM 260 CD2 LEU A 13 17.562 9.433 -1.339 1.00 0.00 C ATOM 0 H LEU A 13 16.243 7.438 -2.668 1.00 0.00 H new ATOM 0 HA LEU A 13 16.774 5.027 -1.174 1.00 0.00 H new ATOM 0 HB2 LEU A 13 18.351 6.550 -0.094 1.00 0.00 H new ATOM 0 HB3 LEU A 13 18.236 7.113 -1.750 1.00 0.00 H new ATOM 0 HG LEU A 13 16.096 8.326 -0.213 1.00 0.00 H new ATOM 0 HD11 LEU A 13 17.477 9.637 1.377 1.00 0.00 H new ATOM 0 HD12 LEU A 13 17.558 7.898 1.745 1.00 0.00 H new ATOM 0 HD13 LEU A 13 18.912 8.694 0.909 1.00 0.00 H new ATOM 0 HD21 LEU A 13 17.211 10.403 -0.986 1.00 0.00 H new ATOM 0 HD22 LEU A 13 18.646 9.459 -1.452 1.00 0.00 H new ATOM 0 HD23 LEU A 13 17.102 9.209 -2.301 1.00 0.00 H new ATOM 272 N GLY A 14 15.875 5.473 1.220 1.00 0.00 N ATOM 273 CA GLY A 14 14.999 5.497 2.423 1.00 0.00 C ATOM 274 C GLY A 14 14.367 4.124 2.627 1.00 0.00 C ATOM 275 O GLY A 14 14.692 3.409 3.552 1.00 0.00 O ATOM 0 H GLY A 14 16.731 4.926 1.317 1.00 0.00 H new ATOM 0 HA2 GLY A 14 15.580 5.775 3.302 1.00 0.00 H new ATOM 0 HA3 GLY A 14 14.222 6.252 2.304 1.00 0.00 H new ATOM 279 N ALA A 15 13.461 3.756 1.770 1.00 0.00 N ATOM 280 CA ALA A 15 12.800 2.426 1.916 1.00 0.00 C ATOM 281 C ALA A 15 11.844 2.163 0.746 1.00 0.00 C ATOM 282 O ALA A 15 11.725 2.969 -0.153 1.00 0.00 O ATOM 283 CB ALA A 15 12.025 2.520 3.230 1.00 0.00 C ATOM 0 H ALA A 15 13.148 4.314 0.976 1.00 0.00 H new ATOM 0 HA ALA A 15 13.520 1.608 1.917 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.507 1.579 3.415 1.00 0.00 H new ATOM 0 HB2 ALA A 15 12.718 2.719 4.048 1.00 0.00 H new ATOM 0 HB3 ALA A 15 11.297 3.329 3.166 1.00 0.00 H new ATOM 289 N PRO A 16 11.187 1.034 0.809 1.00 0.00 N ATOM 290 CA PRO A 16 10.221 0.648 -0.249 1.00 0.00 C ATOM 291 C PRO A 16 8.936 1.472 -0.127 1.00 0.00 C ATOM 292 O PRO A 16 8.793 2.290 0.760 1.00 0.00 O ATOM 293 CB PRO A 16 9.953 -0.832 0.033 1.00 0.00 C ATOM 294 CG PRO A 16 10.256 -1.015 1.487 1.00 0.00 C ATOM 295 CD PRO A 16 11.288 0.017 1.864 1.00 0.00 C ATOM 0 HA PRO A 16 10.596 0.822 -1.258 1.00 0.00 H new ATOM 0 HB2 PRO A 16 8.919 -1.094 -0.190 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.584 -1.471 -0.584 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.354 -0.892 2.086 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.631 -2.021 1.678 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.085 0.442 2.847 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.287 -0.416 1.904 1.00 0.00 H new ATOM 303 N SER A 17 7.994 1.253 -1.006 1.00 0.00 N ATOM 304 CA SER A 17 6.712 2.013 -0.936 1.00 0.00 C ATOM 305 C SER A 17 5.528 1.053 -1.102 1.00 0.00 C ATOM 306 O SER A 17 5.165 0.689 -2.203 1.00 0.00 O ATOM 307 CB SER A 17 6.772 3.000 -2.101 1.00 0.00 C ATOM 308 OG SER A 17 6.526 4.314 -1.616 1.00 0.00 O ATOM 0 H SER A 17 8.057 0.580 -1.770 1.00 0.00 H new ATOM 0 HA SER A 17 6.581 2.522 0.019 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.749 2.954 -2.582 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.033 2.734 -2.856 1.00 0.00 H new ATOM 0 HG SER A 17 6.565 4.950 -2.360 1.00 0.00 H new ATOM 314 N ILE A 18 4.926 0.638 -0.019 1.00 0.00 N ATOM 315 CA ILE A 18 3.772 -0.303 -0.123 1.00 0.00 C ATOM 316 C ILE A 18 2.518 0.447 -0.594 1.00 0.00 C ATOM 317 O ILE A 18 2.002 1.313 0.083 1.00 0.00 O ATOM 318 CB ILE A 18 3.613 -0.895 1.294 1.00 0.00 C ATOM 319 CG1 ILE A 18 3.389 -2.405 1.187 1.00 0.00 C ATOM 320 CG2 ILE A 18 2.429 -0.269 2.035 1.00 0.00 C ATOM 321 CD1 ILE A 18 3.298 -3.010 2.588 1.00 0.00 C ATOM 0 H ILE A 18 5.182 0.909 0.930 1.00 0.00 H new ATOM 0 HA ILE A 18 3.930 -1.095 -0.856 1.00 0.00 H new ATOM 0 HB ILE A 18 4.522 -0.679 1.855 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.473 -2.609 0.632 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.207 -2.866 0.633 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.348 -0.710 3.029 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.584 0.806 2.126 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.511 -0.457 1.478 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.138 -4.085 2.510 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.225 -2.819 3.128 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.465 -2.558 3.126 1.00 0.00 H new ATOM 333 N THR A 19 2.030 0.116 -1.758 1.00 0.00 N ATOM 334 CA THR A 19 0.815 0.799 -2.283 1.00 0.00 C ATOM 335 C THR A 19 -0.383 -0.148 -2.207 1.00 0.00 C ATOM 336 O THR A 19 -0.382 -1.102 -1.458 1.00 0.00 O ATOM 337 CB THR A 19 1.143 1.135 -3.738 1.00 0.00 C ATOM 338 OG1 THR A 19 0.020 1.761 -4.343 1.00 0.00 O ATOM 339 CG2 THR A 19 1.484 -0.150 -4.496 1.00 0.00 C ATOM 0 H THR A 19 2.422 -0.600 -2.369 1.00 0.00 H new ATOM 0 HA THR A 19 0.558 1.691 -1.712 1.00 0.00 H new ATOM 0 HB THR A 19 1.997 1.811 -3.771 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.383 2.392 -3.710 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.718 0.090 -5.533 1.00 0.00 H new ATOM 0 HG22 THR A 19 2.346 -0.629 -4.031 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.631 -0.828 -4.464 1.00 0.00 H new ATOM 347 N CYS A 20 -1.403 0.104 -2.975 1.00 0.00 N ATOM 348 CA CYS A 20 -2.595 -0.789 -2.939 1.00 0.00 C ATOM 349 C CYS A 20 -2.664 -1.633 -4.216 1.00 0.00 C ATOM 350 O CYS A 20 -2.764 -1.109 -5.308 1.00 0.00 O ATOM 351 CB CYS A 20 -3.793 0.156 -2.856 1.00 0.00 C ATOM 352 SG CYS A 20 -5.322 -0.812 -2.847 1.00 0.00 S ATOM 0 H CYS A 20 -1.465 0.887 -3.625 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.565 -1.485 -2.101 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.729 0.764 -1.953 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.789 0.842 -3.703 1.00 0.00 H new ATOM 357 N VAL A 21 -2.612 -2.932 -4.092 1.00 0.00 N ATOM 358 CA VAL A 21 -2.676 -3.792 -5.313 1.00 0.00 C ATOM 359 C VAL A 21 -3.981 -4.582 -5.321 1.00 0.00 C ATOM 360 O VAL A 21 -4.074 -5.662 -5.872 1.00 0.00 O ATOM 361 CB VAL A 21 -1.453 -4.726 -5.240 1.00 0.00 C ATOM 362 CG1 VAL A 21 -0.270 -3.996 -4.601 1.00 0.00 C ATOM 363 CG2 VAL A 21 -1.778 -5.963 -4.397 1.00 0.00 C ATOM 0 H VAL A 21 -2.529 -3.433 -3.207 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.656 -3.205 -6.231 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.196 -5.030 -6.255 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.589 -4.666 -4.555 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.016 -3.121 -5.200 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.539 -3.680 -3.593 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.905 -6.614 -4.354 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.050 -5.654 -3.388 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.611 -6.502 -4.848 1.00 0.00 H new ATOM 373 N ARG A 22 -4.983 -4.036 -4.714 1.00 0.00 N ATOM 374 CA ARG A 22 -6.306 -4.722 -4.668 1.00 0.00 C ATOM 375 C ARG A 22 -7.403 -3.720 -4.305 1.00 0.00 C ATOM 376 O ARG A 22 -7.311 -3.021 -3.316 1.00 0.00 O ATOM 377 CB ARG A 22 -6.164 -5.784 -3.578 1.00 0.00 C ATOM 378 CG ARG A 22 -6.295 -7.174 -4.201 1.00 0.00 C ATOM 379 CD ARG A 22 -7.673 -7.314 -4.851 1.00 0.00 C ATOM 380 NE ARG A 22 -7.547 -8.476 -5.772 1.00 0.00 N ATOM 381 CZ ARG A 22 -8.443 -8.673 -6.701 1.00 0.00 C ATOM 382 NH1 ARG A 22 -8.849 -7.674 -7.437 1.00 0.00 N ATOM 383 NH2 ARG A 22 -8.930 -9.867 -6.895 1.00 0.00 N ATOM 0 H ARG A 22 -4.950 -3.134 -4.240 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.580 -5.161 -5.627 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.198 -5.685 -3.083 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.929 -5.642 -2.815 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.513 -7.326 -4.945 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.162 -7.940 -3.438 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.447 -7.485 -4.103 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.948 -6.409 -5.393 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.761 -9.119 -5.678 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -8.466 -6.741 -7.286 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -9.549 -7.827 -8.163 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.611 -10.647 -6.321 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.630 -10.021 -7.621 1.00 0.00 H new ATOM 397 N ARG A 23 -8.439 -3.641 -5.090 1.00 0.00 N ATOM 398 CA ARG A 23 -9.531 -2.683 -4.778 1.00 0.00 C ATOM 399 C ARG A 23 -10.749 -3.431 -4.229 1.00 0.00 C ATOM 400 O ARG A 23 -11.845 -3.311 -4.739 1.00 0.00 O ATOM 401 CB ARG A 23 -9.857 -2.028 -6.116 1.00 0.00 C ATOM 402 CG ARG A 23 -8.601 -1.360 -6.675 1.00 0.00 C ATOM 403 CD ARG A 23 -8.967 -0.537 -7.913 1.00 0.00 C ATOM 404 NE ARG A 23 -7.679 0.045 -8.381 1.00 0.00 N ATOM 405 CZ ARG A 23 -7.193 -0.296 -9.544 1.00 0.00 C ATOM 406 NH1 ARG A 23 -7.996 -0.493 -10.553 1.00 0.00 N ATOM 407 NH2 ARG A 23 -5.905 -0.439 -9.695 1.00 0.00 N ATOM 0 H ARG A 23 -8.576 -4.198 -5.933 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.246 -1.952 -4.021 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -10.228 -2.775 -6.818 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.649 -1.290 -5.988 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.151 -0.717 -5.918 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.859 -2.116 -6.934 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.421 -1.161 -8.682 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.688 0.244 -7.670 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.176 0.710 -7.793 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.003 -0.381 -10.433 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.617 -0.759 -11.462 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.279 -0.284 -8.905 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.524 -0.705 -10.603 1.00 0.00 H new ATOM 421 N ALA A 24 -10.563 -4.201 -3.193 1.00 0.00 N ATOM 422 CA ALA A 24 -11.709 -4.957 -2.611 1.00 0.00 C ATOM 423 C ALA A 24 -12.660 -4.001 -1.887 1.00 0.00 C ATOM 424 O ALA A 24 -12.243 -3.174 -1.100 1.00 0.00 O ATOM 425 CB ALA A 24 -11.076 -5.936 -1.621 1.00 0.00 C ATOM 0 H ALA A 24 -9.668 -4.340 -2.724 1.00 0.00 H new ATOM 0 HA ALA A 24 -12.295 -5.470 -3.373 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.857 -6.532 -1.149 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.387 -6.595 -2.150 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.532 -5.380 -0.857 1.00 0.00 H new ATOM 431 N PHE A 25 -13.936 -4.106 -2.149 1.00 0.00 N ATOM 432 CA PHE A 25 -14.913 -3.203 -1.479 1.00 0.00 C ATOM 433 C PHE A 25 -14.558 -3.037 0.001 1.00 0.00 C ATOM 434 O PHE A 25 -14.271 -4.037 0.637 1.00 0.00 O ATOM 435 CB PHE A 25 -16.264 -3.904 -1.630 1.00 0.00 C ATOM 436 CG PHE A 25 -16.931 -3.444 -2.905 1.00 0.00 C ATOM 437 CD1 PHE A 25 -16.660 -4.099 -4.112 1.00 0.00 C ATOM 438 CD2 PHE A 25 -17.819 -2.362 -2.880 1.00 0.00 C ATOM 439 CE1 PHE A 25 -17.277 -3.674 -5.294 1.00 0.00 C ATOM 440 CE2 PHE A 25 -18.436 -1.936 -4.062 1.00 0.00 C ATOM 441 CZ PHE A 25 -18.165 -2.591 -5.269 1.00 0.00 C ATOM 442 OXT PHE A 25 -14.579 -1.911 0.472 1.00 0.00 O ATOM 0 H PHE A 25 -14.343 -4.779 -2.799 1.00 0.00 H new ATOM 0 HA PHE A 25 -14.918 -2.204 -1.916 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -16.125 -4.985 -1.650 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -16.900 -3.680 -0.773 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -15.974 -4.933 -4.131 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -18.028 -1.856 -1.949 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -17.069 -4.181 -6.225 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -19.121 -1.102 -4.043 1.00 0.00 H new ATOM 0 HZ PHE A 25 -18.641 -2.261 -6.181 1.00 0.00 H new TER 452 PHE A 25