USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 237 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -161:sc= -0.0513 (180deg=-0.335) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 162:sc= 1.19 (180deg=0.792) USER MOD ----------------------------------------------------------------- ATOM 23 N ARG A 2 -11.511 -3.099 14.179 1.00 5.45 N ATOM 24 CA ARG A 2 -11.816 -1.973 13.303 1.00 21.30 C ATOM 25 C ARG A 2 -10.619 -1.631 12.422 1.00 43.34 C ATOM 26 O ARG A 2 -10.777 -1.114 11.315 1.00 2.32 O ATOM 27 CB ARG A 2 -12.220 -0.751 14.129 1.00 35.21 C ATOM 28 CG ARG A 2 -13.707 -0.438 14.066 1.00 64.11 C ATOM 29 CD ARG A 2 -14.040 0.450 12.878 1.00 41.03 C ATOM 30 NE ARG A 2 -14.069 1.864 13.243 1.00 73.14 N ATOM 31 CZ ARG A 2 -14.664 2.800 12.511 1.00 42.01 C ATOM 32 NH1 ARG A 2 -15.276 2.473 11.381 1.00 64.40 N ATOM 33 NH2 ARG A 2 -14.648 4.065 12.910 1.00 52.40 N ATOM 0 HA ARG A 2 -12.649 -2.260 12.661 1.00 21.30 H new ATOM 0 HB2 ARG A 2 -11.936 -0.915 15.168 1.00 35.21 H new ATOM 0 HB3 ARG A 2 -11.660 0.116 13.778 1.00 35.21 H new ATOM 0 HG2 ARG A 2 -14.273 -1.367 13.997 1.00 64.11 H new ATOM 0 HG3 ARG A 2 -14.015 0.055 14.988 1.00 64.11 H new ATOM 0 HD2 ARG A 2 -13.303 0.294 12.091 1.00 41.03 H new ATOM 0 HD3 ARG A 2 -15.008 0.161 12.470 1.00 41.03 H new ATOM 0 HE ARG A 2 -13.607 2.149 14.107 1.00 73.14 H new ATOM 0 HH11 ARG A 2 -15.291 1.501 11.072 1.00 64.40 H new ATOM 0 HH12 ARG A 2 -15.732 3.193 10.821 1.00 64.40 H new ATOM 0 HH21 ARG A 2 -14.179 4.320 13.779 1.00 52.40 H new ATOM 0 HH22 ARG A 2 -15.105 4.783 12.348 1.00 52.40 H new ATOM 47 N PHE A 3 -9.422 -1.924 12.918 1.00 71.21 N ATOM 48 CA PHE A 3 -8.197 -1.646 12.176 1.00 42.31 C ATOM 49 C PHE A 3 -8.068 -2.575 10.972 1.00 50.13 C ATOM 50 O PHE A 3 -7.406 -2.246 9.987 1.00 1.23 O ATOM 51 CB PHE A 3 -6.978 -1.801 13.087 1.00 42.11 C ATOM 52 CG PHE A 3 -6.651 -3.230 13.414 1.00 53.31 C ATOM 53 CD1 PHE A 3 -5.822 -3.971 12.589 1.00 53.33 C ATOM 54 CD2 PHE A 3 -7.174 -3.832 14.548 1.00 41.33 C ATOM 55 CE1 PHE A 3 -5.519 -5.287 12.887 1.00 42.32 C ATOM 56 CE2 PHE A 3 -6.874 -5.146 14.852 1.00 3.40 C ATOM 57 CZ PHE A 3 -6.047 -5.875 14.019 1.00 0.21 C ATOM 0 H PHE A 3 -9.273 -2.354 13.831 1.00 71.21 H new ATOM 0 HA PHE A 3 -8.245 -0.618 11.816 1.00 42.31 H new ATOM 0 HB2 PHE A 3 -6.115 -1.340 12.607 1.00 42.11 H new ATOM 0 HB3 PHE A 3 -7.156 -1.256 14.014 1.00 42.11 H new ATOM 0 HD1 PHE A 3 -5.407 -3.516 11.702 1.00 53.33 H new ATOM 0 HD2 PHE A 3 -7.823 -3.268 15.201 1.00 41.33 H new ATOM 0 HE1 PHE A 3 -4.870 -5.854 12.235 1.00 42.32 H new ATOM 0 HE2 PHE A 3 -7.286 -5.603 15.740 1.00 3.40 H new ATOM 0 HZ PHE A 3 -5.814 -6.903 14.253 1.00 0.21 H new ATOM 67 N LYS A 4 -8.705 -3.738 11.059 1.00 21.11 N ATOM 68 CA LYS A 4 -8.664 -4.715 9.978 1.00 65.23 C ATOM 69 C LYS A 4 -9.050 -4.074 8.649 1.00 71.12 C ATOM 70 O LYS A 4 -8.480 -4.394 7.605 1.00 21.24 O ATOM 71 CB LYS A 4 -9.602 -5.884 10.284 1.00 72.52 C ATOM 72 CG LYS A 4 -9.003 -7.245 9.970 1.00 1.44 C ATOM 73 CD LYS A 4 -9.397 -8.281 11.009 1.00 72.10 C ATOM 74 CE LYS A 4 -8.485 -9.497 10.957 1.00 63.05 C ATOM 75 NZ LYS A 4 -9.248 -10.752 10.713 1.00 20.41 N ATOM 0 H LYS A 4 -9.256 -4.027 11.867 1.00 21.11 H new ATOM 0 HA LYS A 4 -7.643 -5.088 9.898 1.00 65.23 H new ATOM 0 HB2 LYS A 4 -9.876 -5.852 11.338 1.00 72.52 H new ATOM 0 HB3 LYS A 4 -10.521 -5.760 9.711 1.00 72.52 H new ATOM 0 HG2 LYS A 4 -9.336 -7.572 8.985 1.00 1.44 H new ATOM 0 HG3 LYS A 4 -7.917 -7.165 9.929 1.00 1.44 H new ATOM 0 HD2 LYS A 4 -9.355 -7.835 12.003 1.00 72.10 H new ATOM 0 HD3 LYS A 4 -10.429 -8.591 10.842 1.00 72.10 H new ATOM 0 HE2 LYS A 4 -7.745 -9.363 10.168 1.00 63.05 H new ATOM 0 HE3 LYS A 4 -7.938 -9.581 11.896 1.00 63.05 H new ATOM 0 HZ1 LYS A 4 -8.591 -11.558 10.684 1.00 20.41 H new ATOM 0 HZ2 LYS A 4 -9.937 -10.894 11.479 1.00 20.41 H new ATOM 0 HZ3 LYS A 4 -9.750 -10.682 9.805 1.00 20.41 H new ATOM 89 N LYS A 5 -10.021 -3.168 8.695 1.00 65.44 N ATOM 90 CA LYS A 5 -10.481 -2.479 7.495 1.00 50.42 C ATOM 91 C LYS A 5 -9.427 -1.497 6.992 1.00 73.44 C ATOM 92 O LYS A 5 -9.314 -1.256 5.790 1.00 1.10 O ATOM 93 CB LYS A 5 -11.789 -1.738 7.779 1.00 2.22 C ATOM 94 CG LYS A 5 -13.005 -2.646 7.828 1.00 54.41 C ATOM 95 CD LYS A 5 -13.223 -3.211 9.221 1.00 34.41 C ATOM 96 CE LYS A 5 -14.671 -3.626 9.435 1.00 21.13 C ATOM 97 NZ LYS A 5 -15.157 -3.261 10.794 1.00 22.04 N ATOM 0 H LYS A 5 -10.505 -2.894 9.550 1.00 65.44 H new ATOM 0 HA LYS A 5 -10.654 -3.227 6.721 1.00 50.42 H new ATOM 0 HB2 LYS A 5 -11.700 -1.213 8.730 1.00 2.22 H new ATOM 0 HB3 LYS A 5 -11.942 -0.981 7.010 1.00 2.22 H new ATOM 0 HG2 LYS A 5 -13.889 -2.089 7.518 1.00 54.41 H new ATOM 0 HG3 LYS A 5 -12.878 -3.464 7.118 1.00 54.41 H new ATOM 0 HD2 LYS A 5 -12.571 -4.071 9.372 1.00 34.41 H new ATOM 0 HD3 LYS A 5 -12.944 -2.465 9.965 1.00 34.41 H new ATOM 0 HE2 LYS A 5 -15.300 -3.149 8.684 1.00 21.13 H new ATOM 0 HE3 LYS A 5 -14.765 -4.703 9.293 1.00 21.13 H new ATOM 0 HZ1 LYS A 5 -16.147 -3.560 10.901 1.00 22.04 H new ATOM 0 HZ2 LYS A 5 -14.573 -3.736 11.511 1.00 22.04 H new ATOM 0 HZ3 LYS A 5 -15.091 -2.231 10.921 1.00 22.04 H new ATOM 111 N PHE A 6 -8.657 -0.937 7.918 1.00 32.30 N ATOM 112 CA PHE A 6 -7.611 0.017 7.568 1.00 71.41 C ATOM 113 C PHE A 6 -6.482 -0.670 6.805 1.00 2.44 C ATOM 114 O PHE A 6 -5.938 -0.117 5.848 1.00 55.01 O ATOM 115 CB PHE A 6 -7.058 0.685 8.829 1.00 43.40 C ATOM 116 CG PHE A 6 -5.850 1.540 8.573 1.00 64.52 C ATOM 117 CD1 PHE A 6 -5.908 2.595 7.678 1.00 41.44 C ATOM 118 CD2 PHE A 6 -4.656 1.287 9.228 1.00 24.34 C ATOM 119 CE1 PHE A 6 -4.798 3.383 7.440 1.00 1.41 C ATOM 120 CE2 PHE A 6 -3.543 2.073 8.996 1.00 64.22 C ATOM 121 CZ PHE A 6 -3.613 3.121 8.100 1.00 10.42 C ATOM 0 H PHE A 6 -8.737 -1.127 8.917 1.00 32.30 H new ATOM 0 HA PHE A 6 -8.049 0.780 6.924 1.00 71.41 H new ATOM 0 HB2 PHE A 6 -7.839 1.299 9.278 1.00 43.40 H new ATOM 0 HB3 PHE A 6 -6.801 -0.086 9.556 1.00 43.40 H new ATOM 0 HD1 PHE A 6 -6.832 2.805 7.160 1.00 41.44 H new ATOM 0 HD2 PHE A 6 -4.594 0.467 9.928 1.00 24.34 H new ATOM 0 HE1 PHE A 6 -4.857 4.202 6.739 1.00 1.41 H new ATOM 0 HE2 PHE A 6 -2.619 1.867 9.516 1.00 64.22 H new ATOM 0 HZ PHE A 6 -2.744 3.734 7.916 1.00 10.42 H new ATOM 131 N PHE A 7 -6.133 -1.877 7.237 1.00 4.42 N ATOM 132 CA PHE A 7 -5.067 -2.638 6.597 1.00 72.53 C ATOM 133 C PHE A 7 -5.295 -2.734 5.092 1.00 42.34 C ATOM 134 O PHE A 7 -4.396 -2.457 4.297 1.00 55.14 O ATOM 135 CB PHE A 7 -4.981 -4.042 7.200 1.00 30.40 C ATOM 136 CG PHE A 7 -3.990 -4.933 6.508 1.00 63.54 C ATOM 137 CD1 PHE A 7 -2.701 -4.492 6.254 1.00 24.32 C ATOM 138 CD2 PHE A 7 -4.348 -6.212 6.110 1.00 24.04 C ATOM 139 CE1 PHE A 7 -1.788 -5.310 5.616 1.00 64.10 C ATOM 140 CE2 PHE A 7 -3.438 -7.034 5.472 1.00 20.01 C ATOM 141 CZ PHE A 7 -2.157 -6.582 5.226 1.00 65.35 C ATOM 0 H PHE A 7 -6.573 -2.349 8.027 1.00 4.42 H new ATOM 0 HA PHE A 7 -4.127 -2.115 6.772 1.00 72.53 H new ATOM 0 HB2 PHE A 7 -4.711 -3.960 8.253 1.00 30.40 H new ATOM 0 HB3 PHE A 7 -5.966 -4.507 7.159 1.00 30.40 H new ATOM 0 HD1 PHE A 7 -2.407 -3.498 6.558 1.00 24.32 H new ATOM 0 HD2 PHE A 7 -5.349 -6.570 6.301 1.00 24.04 H new ATOM 0 HE1 PHE A 7 -0.787 -4.955 5.423 1.00 64.10 H new ATOM 0 HE2 PHE A 7 -3.729 -8.028 5.166 1.00 20.01 H new ATOM 0 HZ PHE A 7 -1.444 -7.223 4.729 1.00 65.35 H new ATOM 151 N LYS A 8 -6.504 -3.127 4.706 1.00 21.03 N ATOM 152 CA LYS A 8 -6.853 -3.259 3.297 1.00 40.14 C ATOM 153 C LYS A 8 -6.729 -1.920 2.577 1.00 4.03 C ATOM 154 O LYS A 8 -6.491 -1.870 1.370 1.00 31.23 O ATOM 155 CB LYS A 8 -8.279 -3.797 3.151 1.00 24.31 C ATOM 156 CG LYS A 8 -8.340 -5.287 2.863 1.00 41.11 C ATOM 157 CD LYS A 8 -7.901 -6.107 4.066 1.00 44.42 C ATOM 158 CE LYS A 8 -9.075 -6.432 4.976 1.00 63.31 C ATOM 159 NZ LYS A 8 -9.850 -7.605 4.484 1.00 44.41 N ATOM 0 H LYS A 8 -7.259 -3.360 5.351 1.00 21.03 H new ATOM 0 HA LYS A 8 -6.156 -3.963 2.842 1.00 40.14 H new ATOM 0 HB2 LYS A 8 -8.832 -3.590 4.067 1.00 24.31 H new ATOM 0 HB3 LYS A 8 -8.781 -3.259 2.347 1.00 24.31 H new ATOM 0 HG2 LYS A 8 -9.357 -5.563 2.585 1.00 41.11 H new ATOM 0 HG3 LYS A 8 -7.702 -5.520 2.010 1.00 41.11 H new ATOM 0 HD2 LYS A 8 -7.435 -7.032 3.727 1.00 44.42 H new ATOM 0 HD3 LYS A 8 -7.146 -5.557 4.627 1.00 44.42 H new ATOM 0 HE2 LYS A 8 -8.709 -6.635 5.983 1.00 63.31 H new ATOM 0 HE3 LYS A 8 -9.732 -5.565 5.044 1.00 63.31 H new ATOM 0 HZ1 LYS A 8 -10.642 -7.794 5.131 1.00 44.41 H new ATOM 0 HZ2 LYS A 8 -10.221 -7.402 3.534 1.00 44.41 H new ATOM 0 HZ3 LYS A 8 -9.229 -8.439 4.443 1.00 44.41 H new ATOM 173 N LYS A 9 -6.890 -0.834 3.327 1.00 60.02 N ATOM 174 CA LYS A 9 -6.793 0.507 2.762 1.00 4.14 C ATOM 175 C LYS A 9 -5.334 0.917 2.583 1.00 11.30 C ATOM 176 O LYS A 9 -4.983 1.587 1.611 1.00 24.23 O ATOM 177 CB LYS A 9 -7.510 1.515 3.663 1.00 14.20 C ATOM 178 CG LYS A 9 -7.753 2.859 2.999 1.00 43.43 C ATOM 179 CD LYS A 9 -6.719 3.887 3.427 1.00 4.31 C ATOM 180 CE LYS A 9 -7.214 4.723 4.597 1.00 64.54 C ATOM 181 NZ LYS A 9 -8.037 5.878 4.145 1.00 64.10 N ATOM 0 H LYS A 9 -7.088 -0.857 4.327 1.00 60.02 H new ATOM 0 HA LYS A 9 -7.273 0.498 1.783 1.00 4.14 H new ATOM 0 HB2 LYS A 9 -8.466 1.095 3.975 1.00 14.20 H new ATOM 0 HB3 LYS A 9 -6.919 1.667 4.566 1.00 14.20 H new ATOM 0 HG2 LYS A 9 -7.724 2.741 1.916 1.00 43.43 H new ATOM 0 HG3 LYS A 9 -8.751 3.217 3.254 1.00 43.43 H new ATOM 0 HD2 LYS A 9 -5.795 3.381 3.706 1.00 4.31 H new ATOM 0 HD3 LYS A 9 -6.484 4.540 2.586 1.00 4.31 H new ATOM 0 HE2 LYS A 9 -7.804 4.097 5.267 1.00 64.54 H new ATOM 0 HE3 LYS A 9 -6.361 5.087 5.170 1.00 64.54 H new ATOM 0 HZ1 LYS A 9 -8.355 6.422 4.972 1.00 64.10 H new ATOM 0 HZ2 LYS A 9 -7.467 6.489 3.526 1.00 64.10 H new ATOM 0 HZ3 LYS A 9 -8.865 5.530 3.620 1.00 64.10 H new ATOM 195 N VAL A 10 -4.490 0.511 3.525 1.00 61.02 N ATOM 196 CA VAL A 10 -3.069 0.835 3.470 1.00 53.32 C ATOM 197 C VAL A 10 -2.408 0.200 2.252 1.00 55.41 C ATOM 198 O VAL A 10 -1.421 0.716 1.727 1.00 41.35 O ATOM 199 CB VAL A 10 -2.336 0.365 4.740 1.00 13.45 C ATOM 200 CG1 VAL A 10 -0.922 0.922 4.777 1.00 24.24 C ATOM 201 CG2 VAL A 10 -3.111 0.774 5.984 1.00 14.42 C ATOM 0 H VAL A 10 -4.765 -0.043 4.336 1.00 61.02 H new ATOM 0 HA VAL A 10 -2.995 1.920 3.397 1.00 53.32 H new ATOM 0 HB VAL A 10 -2.272 -0.723 4.720 1.00 13.45 H new ATOM 0 HG11 VAL A 10 -0.419 0.579 5.682 1.00 24.24 H new ATOM 0 HG12 VAL A 10 -0.371 0.575 3.902 1.00 24.24 H new ATOM 0 HG13 VAL A 10 -0.960 2.011 4.774 1.00 24.24 H new ATOM 0 HG21 VAL A 10 -2.579 0.434 6.872 1.00 14.42 H new ATOM 0 HG22 VAL A 10 -3.208 1.859 6.012 1.00 14.42 H new ATOM 0 HG23 VAL A 10 -4.103 0.322 5.960 1.00 14.42 H new ATOM 211 N LYS A 11 -2.959 -0.924 1.805 1.00 42.23 N ATOM 212 CA LYS A 11 -2.426 -1.631 0.646 1.00 5.21 C ATOM 213 C LYS A 11 -2.440 -0.737 -0.591 1.00 35.43 C ATOM 214 O LYS A 11 -1.585 -0.860 -1.467 1.00 3.44 O ATOM 215 CB LYS A 11 -3.235 -2.901 0.381 1.00 72.32 C ATOM 216 CG LYS A 11 -3.338 -3.820 1.586 1.00 42.15 C ATOM 217 CD LYS A 11 -2.584 -5.121 1.361 1.00 54.04 C ATOM 218 CE LYS A 11 -3.400 -6.101 0.531 1.00 23.31 C ATOM 219 NZ LYS A 11 -2.615 -6.650 -0.609 1.00 41.43 N ATOM 0 H LYS A 11 -3.775 -1.365 2.228 1.00 42.23 H new ATOM 0 HA LYS A 11 -1.393 -1.905 0.862 1.00 5.21 H new ATOM 0 HB2 LYS A 11 -4.239 -2.622 0.061 1.00 72.32 H new ATOM 0 HB3 LYS A 11 -2.778 -3.447 -0.444 1.00 72.32 H new ATOM 0 HG2 LYS A 11 -2.939 -3.315 2.465 1.00 42.15 H new ATOM 0 HG3 LYS A 11 -4.386 -4.037 1.791 1.00 42.15 H new ATOM 0 HD2 LYS A 11 -1.640 -4.913 0.857 1.00 54.04 H new ATOM 0 HD3 LYS A 11 -2.339 -5.572 2.323 1.00 54.04 H new ATOM 0 HE2 LYS A 11 -3.740 -6.920 1.166 1.00 23.31 H new ATOM 0 HE3 LYS A 11 -4.291 -5.601 0.151 1.00 23.31 H new ATOM 0 HZ1 LYS A 11 -3.206 -7.313 -1.150 1.00 41.43 H new ATOM 0 HZ2 LYS A 11 -2.312 -5.872 -1.229 1.00 41.43 H new ATOM 0 HZ3 LYS A 11 -1.778 -7.149 -0.246 1.00 41.43 H new ATOM 233 N LYS A 12 -3.417 0.161 -0.654 1.00 13.14 N ATOM 234 CA LYS A 12 -3.544 1.077 -1.781 1.00 64.12 C ATOM 235 C LYS A 12 -2.543 2.223 -1.665 1.00 10.11 C ATOM 236 O LYS A 12 -1.828 2.534 -2.618 1.00 4.20 O ATOM 237 CB LYS A 12 -4.967 1.635 -1.855 1.00 61.50 C ATOM 238 CG LYS A 12 -5.926 0.750 -2.632 1.00 70.33 C ATOM 239 CD LYS A 12 -5.947 1.110 -4.108 1.00 23.41 C ATOM 240 CE LYS A 12 -5.814 -0.125 -4.985 1.00 20.11 C ATOM 241 NZ LYS A 12 -6.806 -0.127 -6.095 1.00 14.13 N ATOM 0 H LYS A 12 -4.133 0.274 0.063 1.00 13.14 H new ATOM 0 HA LYS A 12 -3.331 0.521 -2.694 1.00 64.12 H new ATOM 0 HB2 LYS A 12 -5.349 1.770 -0.843 1.00 61.50 H new ATOM 0 HB3 LYS A 12 -4.938 2.621 -2.319 1.00 61.50 H new ATOM 0 HG2 LYS A 12 -5.634 -0.294 -2.515 1.00 70.33 H new ATOM 0 HG3 LYS A 12 -6.930 0.849 -2.218 1.00 70.33 H new ATOM 0 HD2 LYS A 12 -6.877 1.627 -4.344 1.00 23.41 H new ATOM 0 HD3 LYS A 12 -5.134 1.802 -4.326 1.00 23.41 H new ATOM 0 HE2 LYS A 12 -4.806 -0.170 -5.398 1.00 20.11 H new ATOM 0 HE3 LYS A 12 -5.949 -1.019 -4.376 1.00 20.11 H new ATOM 0 HZ1 LYS A 12 -6.682 -0.985 -6.669 1.00 14.13 H new ATOM 0 HZ2 LYS A 12 -7.768 -0.110 -5.701 1.00 14.13 H new ATOM 0 HZ3 LYS A 12 -6.661 0.713 -6.691 1.00 14.13 H new ATOM 255 N SER A 13 -2.496 2.846 -0.492 1.00 35.11 N ATOM 256 CA SER A 13 -1.584 3.958 -0.252 1.00 54.34 C ATOM 257 C SER A 13 -0.132 3.502 -0.352 1.00 40.44 C ATOM 258 O SER A 13 0.655 4.059 -1.119 1.00 72.44 O ATOM 259 CB SER A 13 -1.845 4.571 1.124 1.00 24.45 C ATOM 260 OG SER A 13 -2.238 5.928 1.012 1.00 32.42 O ATOM 0 H SER A 13 -3.079 2.599 0.308 1.00 35.11 H new ATOM 0 HA SER A 13 -1.762 4.713 -1.018 1.00 54.34 H new ATOM 0 HB2 SER A 13 -2.623 4.005 1.636 1.00 24.45 H new ATOM 0 HB3 SER A 13 -0.945 4.499 1.734 1.00 24.45 H new ATOM 0 HG SER A 13 -2.401 6.296 1.905 1.00 32.42 H new ATOM 266 N VAL A 14 0.217 2.483 0.427 1.00 12.43 N ATOM 267 CA VAL A 14 1.573 1.950 0.427 1.00 63.11 C ATOM 268 C VAL A 14 1.977 1.476 -0.965 1.00 31.41 C ATOM 269 O VAL A 14 3.146 1.550 -1.343 1.00 62.12 O ATOM 270 CB VAL A 14 1.717 0.779 1.417 1.00 54.11 C ATOM 271 CG1 VAL A 14 3.038 0.056 1.202 1.00 31.44 C ATOM 272 CG2 VAL A 14 1.599 1.277 2.850 1.00 53.13 C ATOM 0 H VAL A 14 -0.422 2.010 1.066 1.00 12.43 H new ATOM 0 HA VAL A 14 2.231 2.761 0.738 1.00 63.11 H new ATOM 0 HB VAL A 14 0.909 0.070 1.234 1.00 54.11 H new ATOM 0 HG11 VAL A 14 3.121 -0.768 1.911 1.00 31.44 H new ATOM 0 HG12 VAL A 14 3.078 -0.335 0.185 1.00 31.44 H new ATOM 0 HG13 VAL A 14 3.863 0.752 1.356 1.00 31.44 H new ATOM 0 HG21 VAL A 14 1.703 0.437 3.537 1.00 53.13 H new ATOM 0 HG22 VAL A 14 2.384 2.007 3.047 1.00 53.13 H new ATOM 0 HG23 VAL A 14 0.625 1.745 2.994 1.00 53.13 H new ATOM 282 N LYS A 15 1.002 0.989 -1.724 1.00 4.32 N ATOM 283 CA LYS A 15 1.254 0.504 -3.076 1.00 34.32 C ATOM 284 C LYS A 15 2.011 1.544 -3.895 1.00 63.11 C ATOM 285 O LYS A 15 2.917 1.209 -4.658 1.00 63.42 O ATOM 286 CB LYS A 15 -0.066 0.157 -3.769 1.00 75.44 C ATOM 287 CG LYS A 15 -0.258 -1.333 -3.998 1.00 10.12 C ATOM 288 CD LYS A 15 -1.589 -1.626 -4.671 1.00 65.45 C ATOM 289 CE LYS A 15 -1.448 -1.679 -6.185 1.00 61.33 C ATOM 290 NZ LYS A 15 -1.686 -3.050 -6.716 1.00 21.21 N ATOM 0 H LYS A 15 0.029 0.919 -1.426 1.00 4.32 H new ATOM 0 HA LYS A 15 1.868 -0.394 -3.005 1.00 34.32 H new ATOM 0 HB2 LYS A 15 -0.893 0.533 -3.167 1.00 75.44 H new ATOM 0 HB3 LYS A 15 -0.110 0.672 -4.728 1.00 75.44 H new ATOM 0 HG2 LYS A 15 0.555 -1.715 -4.615 1.00 10.12 H new ATOM 0 HG3 LYS A 15 -0.208 -1.858 -3.044 1.00 10.12 H new ATOM 0 HD2 LYS A 15 -1.980 -2.576 -4.307 1.00 65.45 H new ATOM 0 HD3 LYS A 15 -2.313 -0.858 -4.398 1.00 65.45 H new ATOM 0 HE2 LYS A 15 -2.155 -0.985 -6.640 1.00 61.33 H new ATOM 0 HE3 LYS A 15 -0.449 -1.348 -6.469 1.00 61.33 H new ATOM 0 HZ1 LYS A 15 -1.581 -3.045 -7.751 1.00 21.21 H new ATOM 0 HZ2 LYS A 15 -0.995 -3.708 -6.301 1.00 21.21 H new ATOM 0 HZ3 LYS A 15 -2.648 -3.356 -6.467 1.00 21.21 H new ATOM 304 N LYS A 16 1.637 2.808 -3.731 1.00 12.43 N ATOM 305 CA LYS A 16 2.282 3.899 -4.452 1.00 73.23 C ATOM 306 C LYS A 16 3.769 3.966 -4.118 1.00 55.20 C ATOM 307 O LYS A 16 4.593 4.281 -4.977 1.00 12.23 O ATOM 308 CB LYS A 16 1.611 5.231 -4.111 1.00 51.33 C ATOM 309 CG LYS A 16 0.344 5.495 -4.908 1.00 23.41 C ATOM 310 CD LYS A 16 0.104 6.983 -5.095 1.00 52.32 C ATOM 311 CE LYS A 16 -1.000 7.246 -6.107 1.00 55.22 C ATOM 312 NZ LYS A 16 -0.619 6.797 -7.475 1.00 25.11 N ATOM 0 H LYS A 16 0.889 3.103 -3.104 1.00 12.43 H new ATOM 0 HA LYS A 16 2.175 3.709 -5.520 1.00 73.23 H new ATOM 0 HB2 LYS A 16 1.371 5.246 -3.048 1.00 51.33 H new ATOM 0 HB3 LYS A 16 2.318 6.041 -4.290 1.00 51.33 H new ATOM 0 HG2 LYS A 16 0.419 5.012 -5.882 1.00 23.41 H new ATOM 0 HG3 LYS A 16 -0.509 5.049 -4.396 1.00 23.41 H new ATOM 0 HD2 LYS A 16 -0.163 7.433 -4.139 1.00 52.32 H new ATOM 0 HD3 LYS A 16 1.025 7.462 -5.427 1.00 52.32 H new ATOM 0 HE2 LYS A 16 -1.908 6.730 -5.796 1.00 55.22 H new ATOM 0 HE3 LYS A 16 -1.229 8.311 -6.125 1.00 55.22 H new ATOM 0 HZ1 LYS A 16 -1.227 7.266 -8.176 1.00 25.11 H new ATOM 0 HZ2 LYS A 16 0.374 7.045 -7.658 1.00 25.11 H new ATOM 0 HZ3 LYS A 16 -0.738 5.766 -7.548 1.00 25.11 H new ATOM 326 N ARG A 17 4.104 3.668 -2.868 1.00 24.42 N ATOM 327 CA ARG A 17 5.492 3.695 -2.422 1.00 14.11 C ATOM 328 C ARG A 17 6.313 2.623 -3.133 1.00 42.21 C ATOM 329 O ARG A 17 7.369 2.909 -3.700 1.00 42.41 O ATOM 330 CB ARG A 17 5.567 3.489 -0.908 1.00 62.53 C ATOM 331 CG ARG A 17 5.956 4.742 -0.141 1.00 44.11 C ATOM 332 CD ARG A 17 4.939 5.855 -0.341 1.00 13.21 C ATOM 333 NE ARG A 17 5.152 6.964 0.586 1.00 72.24 N ATOM 334 CZ ARG A 17 4.280 7.949 0.766 1.00 43.45 C ATOM 335 NH1 ARG A 17 3.141 7.962 0.087 1.00 31.14 N ATOM 336 NH2 ARG A 17 4.545 8.924 1.627 1.00 63.43 N ATOM 0 H ARG A 17 3.434 3.405 -2.146 1.00 24.42 H new ATOM 0 HA ARG A 17 5.908 4.671 -2.671 1.00 14.11 H new ATOM 0 HB2 ARG A 17 4.599 3.140 -0.549 1.00 62.53 H new ATOM 0 HB3 ARG A 17 6.290 2.702 -0.692 1.00 62.53 H new ATOM 0 HG2 ARG A 17 6.038 4.509 0.921 1.00 44.11 H new ATOM 0 HG3 ARG A 17 6.938 5.081 -0.470 1.00 44.11 H new ATOM 0 HD2 ARG A 17 5.000 6.222 -1.366 1.00 13.21 H new ATOM 0 HD3 ARG A 17 3.934 5.456 -0.205 1.00 13.21 H new ATOM 0 HE ARG A 17 6.018 6.983 1.124 1.00 72.24 H new ATOM 0 HH11 ARG A 17 2.933 7.214 -0.575 1.00 31.14 H new ATOM 0 HH12 ARG A 17 2.473 8.720 0.227 1.00 31.14 H new ATOM 0 HH21 ARG A 17 5.420 8.917 2.152 1.00 63.43 H new ATOM 0 HH22 ARG A 17 3.874 9.680 1.764 1.00 63.43 H new ATOM 350 N LEU A 18 5.821 1.390 -3.100 1.00 21.51 N ATOM 351 CA LEU A 18 6.509 0.275 -3.741 1.00 74.45 C ATOM 352 C LEU A 18 6.573 0.471 -5.252 1.00 62.25 C ATOM 353 O LEU A 18 7.469 -0.049 -5.919 1.00 55.52 O ATOM 354 CB LEU A 18 5.801 -1.042 -3.416 1.00 71.13 C ATOM 355 CG LEU A 18 6.062 -1.619 -2.025 1.00 31.23 C ATOM 356 CD1 LEU A 18 4.787 -2.212 -1.445 1.00 31.13 C ATOM 357 CD2 LEU A 18 7.163 -2.667 -2.080 1.00 22.23 C ATOM 0 H LEU A 18 4.948 1.137 -2.636 1.00 21.51 H new ATOM 0 HA LEU A 18 7.527 0.238 -3.354 1.00 74.45 H new ATOM 0 HB2 LEU A 18 4.727 -0.892 -3.529 1.00 71.13 H new ATOM 0 HB3 LEU A 18 6.099 -1.784 -4.157 1.00 71.13 H new ATOM 0 HG LEU A 18 6.391 -0.810 -1.373 1.00 31.23 H new ATOM 0 HD11 LEU A 18 4.992 -2.618 -0.454 1.00 31.13 H new ATOM 0 HD12 LEU A 18 4.026 -1.435 -1.368 1.00 31.13 H new ATOM 0 HD13 LEU A 18 4.427 -3.009 -2.096 1.00 31.13 H new ATOM 0 HD21 LEU A 18 7.335 -3.067 -1.081 1.00 22.23 H new ATOM 0 HD22 LEU A 18 6.863 -3.475 -2.747 1.00 22.23 H new ATOM 0 HD23 LEU A 18 8.081 -2.211 -2.452 1.00 22.23 H new ATOM 369 N LYS A 19 5.620 1.226 -5.787 1.00 33.32 N ATOM 370 CA LYS A 19 5.568 1.495 -7.219 1.00 21.04 C ATOM 371 C LYS A 19 6.909 2.020 -7.722 1.00 62.52 C ATOM 372 O LYS A 19 7.280 1.800 -8.875 1.00 44.04 O ATOM 373 CB LYS A 19 4.464 2.508 -7.529 1.00 71.43 C ATOM 374 CG LYS A 19 4.187 2.671 -9.014 1.00 65.40 C ATOM 375 CD LYS A 19 2.782 3.191 -9.265 1.00 41.54 C ATOM 376 CE LYS A 19 2.018 2.290 -10.224 1.00 40.24 C ATOM 377 NZ LYS A 19 0.564 2.615 -10.250 1.00 24.52 N ATOM 0 H LYS A 19 4.872 1.663 -5.249 1.00 33.32 H new ATOM 0 HA LYS A 19 5.348 0.559 -7.732 1.00 21.04 H new ATOM 0 HB2 LYS A 19 3.547 2.197 -7.029 1.00 71.43 H new ATOM 0 HB3 LYS A 19 4.743 3.476 -7.112 1.00 71.43 H new ATOM 0 HG2 LYS A 19 4.913 3.359 -9.447 1.00 65.40 H new ATOM 0 HG3 LYS A 19 4.316 1.712 -9.517 1.00 65.40 H new ATOM 0 HD2 LYS A 19 2.243 3.258 -8.320 1.00 41.54 H new ATOM 0 HD3 LYS A 19 2.834 4.200 -9.675 1.00 41.54 H new ATOM 0 HE2 LYS A 19 2.431 2.394 -11.227 1.00 40.24 H new ATOM 0 HE3 LYS A 19 2.152 1.249 -9.930 1.00 40.24 H new ATOM 0 HZ1 LYS A 19 0.078 1.980 -10.915 1.00 24.52 H new ATOM 0 HZ2 LYS A 19 0.164 2.492 -9.298 1.00 24.52 H new ATOM 0 HZ3 LYS A 19 0.434 3.601 -10.555 1.00 24.52 H new ATOM 391 N LYS A 20 7.633 2.713 -6.849 1.00 63.05 N ATOM 392 CA LYS A 20 8.935 3.267 -7.204 1.00 60.12 C ATOM 393 C LYS A 20 10.026 2.206 -7.092 1.00 13.45 C ATOM 394 O LYS A 20 10.997 2.219 -7.850 1.00 13.24 O ATOM 395 CB LYS A 20 9.270 4.456 -6.300 1.00 35.13 C ATOM 396 CG LYS A 20 8.417 5.684 -6.571 1.00 21.21 C ATOM 397 CD LYS A 20 7.346 5.864 -5.508 1.00 53.44 C ATOM 398 CE LYS A 20 6.463 7.067 -5.807 1.00 33.23 C ATOM 399 NZ LYS A 20 5.145 6.661 -6.370 1.00 30.13 N ATOM 0 H LYS A 20 7.340 2.904 -5.891 1.00 63.05 H new ATOM 0 HA LYS A 20 8.888 3.607 -8.239 1.00 60.12 H new ATOM 0 HB2 LYS A 20 9.143 4.158 -5.259 1.00 35.13 H new ATOM 0 HB3 LYS A 20 10.320 4.717 -6.431 1.00 35.13 H new ATOM 0 HG2 LYS A 20 9.052 6.569 -6.603 1.00 21.21 H new ATOM 0 HG3 LYS A 20 7.947 5.593 -7.550 1.00 21.21 H new ATOM 0 HD2 LYS A 20 6.732 4.965 -5.452 1.00 53.44 H new ATOM 0 HD3 LYS A 20 7.817 5.990 -4.533 1.00 53.44 H new ATOM 0 HE2 LYS A 20 6.307 7.639 -4.892 1.00 33.23 H new ATOM 0 HE3 LYS A 20 6.972 7.725 -6.511 1.00 33.23 H new ATOM 0 HZ1 LYS A 20 4.471 7.447 -6.277 1.00 30.13 H new ATOM 0 HZ2 LYS A 20 5.257 6.417 -7.375 1.00 30.13 H new ATOM 0 HZ3 LYS A 20 4.786 5.834 -5.851 1.00 30.13 H new ATOM 413 N ILE A 21 9.859 1.290 -6.144 1.00 2.24 N ATOM 414 CA ILE A 21 10.829 0.223 -5.936 1.00 75.14 C ATOM 415 C ILE A 21 10.712 -0.845 -7.018 1.00 55.11 C ATOM 416 O ILE A 21 11.674 -1.553 -7.314 1.00 61.10 O ATOM 417 CB ILE A 21 10.651 -0.439 -4.556 1.00 42.32 C ATOM 418 CG1 ILE A 21 10.780 0.605 -3.445 1.00 55.33 C ATOM 419 CG2 ILE A 21 11.672 -1.551 -4.367 1.00 14.04 C ATOM 420 CD1 ILE A 21 10.315 0.110 -2.094 1.00 63.22 C ATOM 0 H ILE A 21 9.062 1.266 -5.508 1.00 2.24 H new ATOM 0 HA ILE A 21 11.817 0.681 -5.986 1.00 75.14 H new ATOM 0 HB ILE A 21 9.654 -0.875 -4.504 1.00 42.32 H new ATOM 0 HG12 ILE A 21 11.822 0.917 -3.370 1.00 55.33 H new ATOM 0 HG13 ILE A 21 10.202 1.488 -3.718 1.00 55.33 H new ATOM 0 HG21 ILE A 21 11.534 -2.009 -3.388 1.00 14.04 H new ATOM 0 HG22 ILE A 21 11.537 -2.305 -5.143 1.00 14.04 H new ATOM 0 HG23 ILE A 21 12.678 -1.137 -4.435 1.00 14.04 H new ATOM 0 HD11 ILE A 21 10.435 0.902 -1.355 1.00 63.22 H new ATOM 0 HD12 ILE A 21 9.265 -0.175 -2.153 1.00 63.22 H new ATOM 0 HD13 ILE A 21 10.910 -0.755 -1.799 1.00 63.22 H new ATOM 432 N PHE A 22 9.525 -0.955 -7.608 1.00 24.13 N ATOM 433 CA PHE A 22 9.282 -1.935 -8.659 1.00 33.21 C ATOM 434 C PHE A 22 9.447 -1.306 -10.039 1.00 41.34 C ATOM 435 O PHE A 22 8.848 -1.756 -11.016 1.00 72.02 O ATOM 436 CB PHE A 22 7.876 -2.525 -8.520 1.00 4.01 C ATOM 437 CG PHE A 22 7.773 -3.583 -7.458 1.00 12.30 C ATOM 438 CD1 PHE A 22 8.203 -4.876 -7.706 1.00 61.23 C ATOM 439 CD2 PHE A 22 7.246 -3.283 -6.213 1.00 72.31 C ATOM 440 CE1 PHE A 22 8.108 -5.851 -6.732 1.00 54.24 C ATOM 441 CE2 PHE A 22 7.148 -4.255 -5.233 1.00 44.24 C ATOM 442 CZ PHE A 22 7.581 -5.540 -5.494 1.00 63.31 C ATOM 0 H PHE A 22 8.717 -0.377 -7.375 1.00 24.13 H new ATOM 0 HA PHE A 22 10.016 -2.733 -8.553 1.00 33.21 H new ATOM 0 HB2 PHE A 22 7.175 -1.722 -8.292 1.00 4.01 H new ATOM 0 HB3 PHE A 22 7.573 -2.951 -9.477 1.00 4.01 H new ATOM 0 HD1 PHE A 22 8.617 -5.125 -8.672 1.00 61.23 H new ATOM 0 HD2 PHE A 22 6.908 -2.279 -6.005 1.00 72.31 H new ATOM 0 HE1 PHE A 22 8.446 -6.856 -6.939 1.00 54.24 H new ATOM 0 HE2 PHE A 22 6.734 -4.009 -4.266 1.00 44.24 H new ATOM 0 HZ PHE A 22 7.508 -6.301 -4.731 1.00 63.31 H new