USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 190 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 ARG N :NH3+ -166:sc= -0.0154 (180deg=-0.248) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -11.625 -0.599 2.390 1.00 0.94 N ATOM 2 CA ARG A 1 -10.947 0.351 1.517 1.00 0.72 C ATOM 3 C ARG A 1 -10.064 -0.410 0.538 1.00 0.60 C ATOM 4 O ARG A 1 -8.936 -0.781 0.870 1.00 0.64 O ATOM 5 CB ARG A 1 -10.107 1.337 2.336 1.00 1.24 C ATOM 6 CG ARG A 1 -10.891 2.049 3.424 1.00 1.81 C ATOM 7 CD ARG A 1 -12.049 2.842 2.849 1.00 2.42 C ATOM 8 NE ARG A 1 -12.883 3.420 3.893 1.00 3.29 N ATOM 9 CZ ARG A 1 -13.510 4.586 3.779 1.00 4.10 C ATOM 10 NH1 ARG A 1 -13.344 5.324 2.687 1.00 4.22 N ATOM 11 NH2 ARG A 1 -14.285 5.019 4.762 1.00 5.01 N ATOM 0 H1 ARG A 1 -12.397 -0.118 2.894 1.00 0.94 H new ATOM 0 H2 ARG A 1 -12.015 -1.377 1.820 1.00 0.94 H new ATOM 0 H3 ARG A 1 -10.947 -0.981 3.080 1.00 0.94 H new ATOM 0 HA ARG A 1 -11.693 0.923 0.965 1.00 0.72 H new ATOM 0 HB2 ARG A 1 -9.275 0.801 2.792 1.00 1.24 H new ATOM 0 HB3 ARG A 1 -9.677 2.080 1.664 1.00 1.24 H new ATOM 0 HG2 ARG A 1 -11.269 1.318 4.139 1.00 1.81 H new ATOM 0 HG3 ARG A 1 -10.228 2.718 3.973 1.00 1.81 H new ATOM 0 HD2 ARG A 1 -11.663 3.637 2.211 1.00 2.42 H new ATOM 0 HD3 ARG A 1 -12.656 2.193 2.218 1.00 2.42 H new ATOM 0 HE ARG A 1 -12.992 2.899 4.763 1.00 3.29 H new ATOM 0 HH11 ARG A 1 -12.736 4.995 1.937 1.00 4.22 H new ATOM 0 HH12 ARG A 1 -13.825 6.219 2.598 1.00 4.22 H new ATOM 0 HH21 ARG A 1 -14.400 4.458 5.606 1.00 5.01 H new ATOM 0 HH22 ARG A 1 -14.767 5.914 4.675 1.00 5.01 H new ATOM 25 N ARG A 2 -10.590 -0.661 -0.657 1.00 0.54 N ATOM 26 CA ARG A 2 -9.906 -1.495 -1.645 1.00 0.51 C ATOM 27 C ARG A 2 -8.531 -0.942 -2.021 1.00 0.39 C ATOM 28 O ARG A 2 -7.599 -1.700 -2.277 1.00 0.41 O ATOM 29 CB ARG A 2 -10.770 -1.682 -2.903 1.00 0.59 C ATOM 30 CG ARG A 2 -10.828 -0.483 -3.849 1.00 1.27 C ATOM 31 CD ARG A 2 -11.654 0.665 -3.295 1.00 2.13 C ATOM 32 NE ARG A 2 -11.756 1.764 -4.249 1.00 2.80 N ATOM 33 CZ ARG A 2 -12.760 2.638 -4.279 1.00 3.73 C ATOM 34 NH1 ARG A 2 -13.766 2.542 -3.414 1.00 4.17 N ATOM 35 NH2 ARG A 2 -12.754 3.608 -5.178 1.00 4.44 N ATOM 0 H ARG A 2 -11.491 -0.298 -0.967 1.00 0.54 H new ATOM 0 HA ARG A 2 -9.750 -2.468 -1.178 1.00 0.51 H new ATOM 0 HB2 ARG A 2 -10.392 -2.541 -3.457 1.00 0.59 H new ATOM 0 HB3 ARG A 2 -11.786 -1.926 -2.591 1.00 0.59 H new ATOM 0 HG2 ARG A 2 -9.815 -0.133 -4.047 1.00 1.27 H new ATOM 0 HG3 ARG A 2 -11.248 -0.799 -4.804 1.00 1.27 H new ATOM 0 HD2 ARG A 2 -12.652 0.307 -3.044 1.00 2.13 H new ATOM 0 HD3 ARG A 2 -11.203 1.026 -2.371 1.00 2.13 H new ATOM 0 HE ARG A 2 -11.010 1.870 -4.937 1.00 2.80 H new ATOM 0 HH11 ARG A 2 -13.772 1.794 -2.720 1.00 4.17 H new ATOM 0 HH12 ARG A 2 -14.531 3.216 -3.444 1.00 4.17 H new ATOM 0 HH21 ARG A 2 -11.984 3.683 -5.842 1.00 4.44 H new ATOM 0 HH22 ARG A 2 -13.520 4.281 -5.207 1.00 4.44 H new ATOM 49 N TRP A 3 -8.400 0.373 -2.039 1.00 0.34 N ATOM 50 CA TRP A 3 -7.143 0.996 -2.437 1.00 0.29 C ATOM 51 C TRP A 3 -6.071 0.832 -1.361 1.00 0.22 C ATOM 52 O TRP A 3 -4.887 0.732 -1.666 1.00 0.20 O ATOM 53 CB TRP A 3 -7.345 2.472 -2.801 1.00 0.42 C ATOM 54 CG TRP A 3 -7.972 3.301 -1.722 1.00 0.53 C ATOM 55 CD1 TRP A 3 -9.302 3.404 -1.438 1.00 0.60 C ATOM 56 CD2 TRP A 3 -7.297 4.167 -0.805 1.00 0.65 C ATOM 57 NE1 TRP A 3 -9.495 4.274 -0.395 1.00 0.75 N ATOM 58 CE2 TRP A 3 -8.279 4.755 0.013 1.00 0.79 C ATOM 59 CE3 TRP A 3 -5.956 4.498 -0.592 1.00 0.67 C ATOM 60 CZ2 TRP A 3 -7.962 5.658 1.026 1.00 0.95 C ATOM 61 CZ3 TRP A 3 -5.642 5.393 0.413 1.00 0.83 C ATOM 62 CH2 TRP A 3 -6.641 5.964 1.213 1.00 0.96 C ATOM 0 H TRP A 3 -9.140 1.028 -1.786 1.00 0.34 H new ATOM 0 HA TRP A 3 -6.791 0.480 -3.330 1.00 0.29 H new ATOM 0 HB2 TRP A 3 -6.378 2.905 -3.058 1.00 0.42 H new ATOM 0 HB3 TRP A 3 -7.968 2.530 -3.694 1.00 0.42 H new ATOM 0 HD1 TRP A 3 -10.088 2.877 -1.958 1.00 0.60 H new ATOM 0 HE1 TRP A 3 -10.397 4.522 0.011 1.00 0.75 H new ATOM 0 HE3 TRP A 3 -5.179 4.062 -1.202 1.00 0.67 H new ATOM 0 HZ2 TRP A 3 -8.731 6.101 1.642 1.00 0.95 H new ATOM 0 HZ3 TRP A 3 -4.609 5.657 0.585 1.00 0.83 H new ATOM 0 HH2 TRP A 3 -6.363 6.659 1.992 1.00 0.96 H new ATOM 73 N ARG A 4 -6.494 0.784 -0.101 1.00 0.25 N ATOM 74 CA ARG A 4 -5.575 0.577 1.016 1.00 0.26 C ATOM 75 C ARG A 4 -4.880 -0.775 0.910 1.00 0.20 C ATOM 76 O ARG A 4 -3.756 -0.949 1.390 1.00 0.22 O ATOM 77 CB ARG A 4 -6.299 0.715 2.354 1.00 0.39 C ATOM 78 CG ARG A 4 -6.657 2.155 2.701 1.00 0.93 C ATOM 79 CD ARG A 4 -5.414 3.012 2.937 1.00 0.78 C ATOM 80 NE ARG A 4 -4.633 2.550 4.088 1.00 0.93 N ATOM 81 CZ ARG A 4 -4.748 3.054 5.316 1.00 1.11 C ATOM 82 NH1 ARG A 4 -5.661 3.982 5.575 1.00 1.09 N ATOM 83 NH2 ARG A 4 -3.966 2.604 6.292 1.00 1.91 N ATOM 0 H ARG A 4 -7.471 0.886 0.174 1.00 0.25 H new ATOM 0 HA ARG A 4 -4.810 1.352 0.966 1.00 0.26 H new ATOM 0 HB2 ARG A 4 -7.210 0.117 2.329 1.00 0.39 H new ATOM 0 HB3 ARG A 4 -5.670 0.304 3.144 1.00 0.39 H new ATOM 0 HG2 ARG A 4 -7.247 2.587 1.893 1.00 0.93 H new ATOM 0 HG3 ARG A 4 -7.282 2.168 3.594 1.00 0.93 H new ATOM 0 HD2 ARG A 4 -4.788 2.994 2.045 1.00 0.78 H new ATOM 0 HD3 ARG A 4 -5.714 4.048 3.096 1.00 0.78 H new ATOM 0 HE ARG A 4 -3.961 1.797 3.940 1.00 0.93 H new ATOM 0 HH11 ARG A 4 -6.278 4.312 4.833 1.00 1.09 H new ATOM 0 HH12 ARG A 4 -5.746 4.365 6.516 1.00 1.09 H new ATOM 0 HH21 ARG A 4 -3.280 1.874 6.100 1.00 1.91 H new ATOM 0 HH22 ARG A 4 -4.052 2.988 7.233 1.00 1.91 H new ATOM 97 N ARG A 5 -5.560 -1.729 0.294 1.00 0.22 N ATOM 98 CA ARG A 5 -4.985 -3.041 0.041 1.00 0.29 C ATOM 99 C ARG A 5 -3.695 -2.905 -0.772 1.00 0.25 C ATOM 100 O ARG A 5 -2.658 -3.463 -0.410 1.00 0.32 O ATOM 101 CB ARG A 5 -5.992 -3.922 -0.703 1.00 0.37 C ATOM 102 CG ARG A 5 -5.468 -5.303 -1.055 1.00 0.90 C ATOM 103 CD ARG A 5 -6.516 -6.113 -1.809 1.00 0.89 C ATOM 104 NE ARG A 5 -6.013 -7.430 -2.207 1.00 1.49 N ATOM 105 CZ ARG A 5 -6.451 -8.108 -3.273 1.00 1.77 C ATOM 106 NH1 ARG A 5 -7.443 -7.625 -4.014 1.00 1.45 N ATOM 107 NH2 ARG A 5 -5.911 -9.279 -3.581 1.00 2.70 N ATOM 0 H ARG A 5 -6.517 -1.618 -0.042 1.00 0.22 H new ATOM 0 HA ARG A 5 -4.747 -3.511 0.995 1.00 0.29 H new ATOM 0 HB2 ARG A 5 -6.886 -4.030 -0.089 1.00 0.37 H new ATOM 0 HB3 ARG A 5 -6.294 -3.415 -1.620 1.00 0.37 H new ATOM 0 HG2 ARG A 5 -4.569 -5.210 -1.664 1.00 0.90 H new ATOM 0 HG3 ARG A 5 -5.183 -5.830 -0.144 1.00 0.90 H new ATOM 0 HD2 ARG A 5 -7.398 -6.237 -1.181 1.00 0.89 H new ATOM 0 HD3 ARG A 5 -6.830 -5.562 -2.696 1.00 0.89 H new ATOM 0 HE ARG A 5 -5.283 -7.856 -1.636 1.00 1.49 H new ATOM 0 HH11 ARG A 5 -7.874 -6.733 -3.771 1.00 1.45 H new ATOM 0 HH12 ARG A 5 -7.773 -8.146 -4.826 1.00 1.45 H new ATOM 0 HH21 ARG A 5 -5.162 -9.662 -3.005 1.00 2.70 H new ATOM 0 HH22 ARG A 5 -6.245 -9.797 -4.394 1.00 2.70 H new ATOM 121 N TRP A 6 -3.768 -2.157 -1.868 1.00 0.21 N ATOM 122 CA TRP A 6 -2.602 -1.902 -2.710 1.00 0.27 C ATOM 123 C TRP A 6 -1.654 -0.918 -2.024 1.00 0.22 C ATOM 124 O TRP A 6 -0.439 -0.984 -2.197 1.00 0.26 O ATOM 125 CB TRP A 6 -3.036 -1.339 -4.066 1.00 0.34 C ATOM 126 CG TRP A 6 -4.150 -2.111 -4.710 1.00 0.35 C ATOM 127 CD1 TRP A 6 -4.188 -3.451 -4.958 1.00 0.43 C ATOM 128 CD2 TRP A 6 -5.388 -1.579 -5.190 1.00 0.34 C ATOM 129 NE1 TRP A 6 -5.372 -3.782 -5.564 1.00 0.49 N ATOM 130 CE2 TRP A 6 -6.126 -2.652 -5.718 1.00 0.43 C ATOM 131 CE3 TRP A 6 -5.943 -0.296 -5.226 1.00 0.32 C ATOM 132 CZ2 TRP A 6 -7.393 -2.482 -6.274 1.00 0.48 C ATOM 133 CZ3 TRP A 6 -7.199 -0.128 -5.776 1.00 0.37 C ATOM 134 CH2 TRP A 6 -7.913 -1.216 -6.294 1.00 0.44 C ATOM 0 H TRP A 6 -4.626 -1.714 -2.196 1.00 0.21 H new ATOM 0 HA TRP A 6 -2.081 -2.846 -2.867 1.00 0.27 H new ATOM 0 HB2 TRP A 6 -3.351 -0.304 -3.936 1.00 0.34 H new ATOM 0 HB3 TRP A 6 -2.177 -1.329 -4.737 1.00 0.34 H new ATOM 0 HD1 TRP A 6 -3.401 -4.149 -4.713 1.00 0.43 H new ATOM 0 HE1 TRP A 6 -5.647 -4.721 -5.854 1.00 0.49 H new ATOM 0 HE3 TRP A 6 -5.399 0.549 -4.831 1.00 0.32 H new ATOM 0 HZ2 TRP A 6 -7.945 -3.319 -6.675 1.00 0.48 H new ATOM 0 HZ3 TRP A 6 -7.638 0.858 -5.807 1.00 0.37 H new ATOM 0 HH2 TRP A 6 -8.893 -1.053 -6.717 1.00 0.44 H new ATOM 145 N TRP A 7 -2.242 -0.005 -1.259 1.00 0.17 N ATOM 146 CA TRP A 7 -1.507 1.011 -0.503 1.00 0.18 C ATOM 147 C TRP A 7 -0.410 0.385 0.355 1.00 0.16 C ATOM 148 O TRP A 7 0.756 0.770 0.262 1.00 0.19 O ATOM 149 CB TRP A 7 -2.496 1.780 0.382 1.00 0.20 C ATOM 150 CG TRP A 7 -1.906 2.906 1.171 1.00 0.34 C ATOM 151 CD1 TRP A 7 -1.329 2.832 2.406 1.00 0.44 C ATOM 152 CD2 TRP A 7 -1.870 4.282 0.790 1.00 0.51 C ATOM 153 NE1 TRP A 7 -0.927 4.081 2.809 1.00 0.62 N ATOM 154 CE2 TRP A 7 -1.251 4.986 1.836 1.00 0.65 C ATOM 155 CE3 TRP A 7 -2.299 4.988 -0.340 1.00 0.62 C ATOM 156 CZ2 TRP A 7 -1.054 6.362 1.790 1.00 0.85 C ATOM 157 CZ3 TRP A 7 -2.102 6.352 -0.385 1.00 0.81 C ATOM 158 CH2 TRP A 7 -1.485 7.028 0.676 1.00 0.91 C ATOM 0 H TRP A 7 -3.254 0.054 -1.143 1.00 0.17 H new ATOM 0 HA TRP A 7 -1.024 1.691 -1.205 1.00 0.18 H new ATOM 0 HB2 TRP A 7 -3.290 2.178 -0.250 1.00 0.20 H new ATOM 0 HB3 TRP A 7 -2.961 1.078 1.074 1.00 0.20 H new ATOM 0 HD1 TRP A 7 -1.207 1.926 2.980 1.00 0.44 H new ATOM 0 HE1 TRP A 7 -0.462 4.299 3.691 1.00 0.62 H new ATOM 0 HE3 TRP A 7 -2.776 4.474 -1.162 1.00 0.62 H new ATOM 0 HZ2 TRP A 7 -0.577 6.886 2.605 1.00 0.85 H new ATOM 0 HZ3 TRP A 7 -2.428 6.908 -1.252 1.00 0.81 H new ATOM 0 HH2 TRP A 7 -1.347 8.097 0.613 1.00 0.91 H new ATOM 169 N ARG A 8 -0.776 -0.584 1.186 1.00 0.16 N ATOM 170 CA ARG A 8 0.201 -1.226 2.052 1.00 0.22 C ATOM 171 C ARG A 8 1.162 -2.101 1.239 1.00 0.20 C ATOM 172 O ARG A 8 2.326 -2.261 1.612 1.00 0.23 O ATOM 173 CB ARG A 8 -0.472 -2.025 3.178 1.00 0.36 C ATOM 174 CG ARG A 8 -1.285 -3.223 2.723 1.00 0.93 C ATOM 175 CD ARG A 8 -1.737 -4.047 3.917 1.00 1.11 C ATOM 176 NE ARG A 8 -2.484 -5.243 3.530 1.00 1.71 N ATOM 177 CZ ARG A 8 -2.072 -6.484 3.789 1.00 2.38 C ATOM 178 NH1 ARG A 8 -0.893 -6.678 4.366 1.00 2.43 N ATOM 179 NH2 ARG A 8 -2.829 -7.530 3.466 1.00 3.45 N ATOM 0 H ARG A 8 -1.728 -0.937 1.277 1.00 0.16 H new ATOM 0 HA ARG A 8 0.786 -0.439 2.528 1.00 0.22 H new ATOM 0 HB2 ARG A 8 0.298 -2.370 3.868 1.00 0.36 H new ATOM 0 HB3 ARG A 8 -1.124 -1.355 3.738 1.00 0.36 H new ATOM 0 HG2 ARG A 8 -2.153 -2.886 2.157 1.00 0.93 H new ATOM 0 HG3 ARG A 8 -0.688 -3.841 2.053 1.00 0.93 H new ATOM 0 HD2 ARG A 8 -0.865 -4.342 4.500 1.00 1.11 H new ATOM 0 HD3 ARG A 8 -2.359 -3.429 4.564 1.00 1.11 H new ATOM 0 HE ARG A 8 -3.368 -5.121 3.035 1.00 1.71 H new ATOM 0 HH11 ARG A 8 -0.307 -5.880 4.609 1.00 2.43 H new ATOM 0 HH12 ARG A 8 -0.573 -7.626 4.566 1.00 2.43 H new ATOM 0 HH21 ARG A 8 -3.733 -7.386 3.016 1.00 3.45 H new ATOM 0 HH22 ARG A 8 -2.505 -8.476 3.668 1.00 3.45 H new ATOM 193 N ARG A 9 0.672 -2.654 0.126 1.00 0.21 N ATOM 194 CA ARG A 9 1.523 -3.398 -0.803 1.00 0.25 C ATOM 195 C ARG A 9 2.660 -2.510 -1.293 1.00 0.21 C ATOM 196 O ARG A 9 3.836 -2.859 -1.187 1.00 0.26 O ATOM 197 CB ARG A 9 0.711 -3.878 -2.007 1.00 0.33 C ATOM 198 CG ARG A 9 -0.107 -5.131 -1.771 1.00 1.21 C ATOM 199 CD ARG A 9 -0.878 -5.498 -3.031 1.00 1.46 C ATOM 200 NE ARG A 9 -1.415 -6.857 -2.991 1.00 2.08 N ATOM 201 CZ ARG A 9 -1.818 -7.523 -4.072 1.00 2.69 C ATOM 202 NH1 ARG A 9 -1.816 -6.936 -5.262 1.00 2.94 N ATOM 203 NH2 ARG A 9 -2.224 -8.779 -3.967 1.00 3.48 N ATOM 0 H ARG A 9 -0.308 -2.600 -0.152 1.00 0.21 H new ATOM 0 HA ARG A 9 1.930 -4.262 -0.277 1.00 0.25 H new ATOM 0 HB2 ARG A 9 0.039 -3.077 -2.316 1.00 0.33 H new ATOM 0 HB3 ARG A 9 1.394 -4.059 -2.837 1.00 0.33 H new ATOM 0 HG2 ARG A 9 0.548 -5.953 -1.484 1.00 1.21 H new ATOM 0 HG3 ARG A 9 -0.800 -4.972 -0.945 1.00 1.21 H new ATOM 0 HD2 ARG A 9 -1.697 -4.792 -3.169 1.00 1.46 H new ATOM 0 HD3 ARG A 9 -0.222 -5.397 -3.895 1.00 1.46 H new ATOM 0 HE ARG A 9 -1.485 -7.321 -2.085 1.00 2.08 H new ATOM 0 HH11 ARG A 9 -1.505 -5.969 -5.353 1.00 2.94 H new ATOM 0 HH12 ARG A 9 -2.126 -7.452 -6.086 1.00 2.94 H new ATOM 0 HH21 ARG A 9 -2.229 -9.239 -3.057 1.00 3.48 H new ATOM 0 HH22 ARG A 9 -2.532 -9.286 -4.796 1.00 3.48 H new ATOM 217 N TRP A 10 2.282 -1.352 -1.820 1.00 0.18 N ATOM 218 CA TRP A 10 3.237 -0.365 -2.301 1.00 0.18 C ATOM 219 C TRP A 10 4.218 0.031 -1.205 1.00 0.15 C ATOM 220 O TRP A 10 5.432 0.069 -1.431 1.00 0.15 O ATOM 221 CB TRP A 10 2.483 0.870 -2.813 1.00 0.24 C ATOM 222 CG TRP A 10 3.249 2.151 -2.673 1.00 0.27 C ATOM 223 CD1 TRP A 10 3.111 3.074 -1.678 1.00 0.32 C ATOM 224 CD2 TRP A 10 4.269 2.650 -3.543 1.00 0.33 C ATOM 225 NE1 TRP A 10 3.986 4.109 -1.869 1.00 0.39 N ATOM 226 CE2 TRP A 10 4.706 3.876 -3.010 1.00 0.39 C ATOM 227 CE3 TRP A 10 4.852 2.181 -4.715 1.00 0.39 C ATOM 228 CZ2 TRP A 10 5.703 4.636 -3.608 1.00 0.48 C ATOM 229 CZ3 TRP A 10 5.841 2.936 -5.313 1.00 0.49 C ATOM 230 CH2 TRP A 10 6.258 4.152 -4.758 1.00 0.53 C ATOM 0 H TRP A 10 1.307 -1.072 -1.925 1.00 0.18 H new ATOM 0 HA TRP A 10 3.810 -0.805 -3.117 1.00 0.18 H new ATOM 0 HB2 TRP A 10 2.232 0.721 -3.863 1.00 0.24 H new ATOM 0 HB3 TRP A 10 1.542 0.960 -2.270 1.00 0.24 H new ATOM 0 HD1 TRP A 10 2.412 2.999 -0.858 1.00 0.32 H new ATOM 0 HE1 TRP A 10 4.085 4.922 -1.260 1.00 0.39 H new ATOM 0 HE3 TRP A 10 4.537 1.244 -5.149 1.00 0.39 H new ATOM 0 HZ2 TRP A 10 6.027 5.573 -3.180 1.00 0.48 H new ATOM 0 HZ3 TRP A 10 6.301 2.583 -6.224 1.00 0.49 H new ATOM 0 HH2 TRP A 10 7.035 4.719 -5.250 1.00 0.53 H new ATOM 241 N TRP A 11 3.682 0.316 -0.025 1.00 0.16 N ATOM 242 CA TRP A 11 4.484 0.751 1.107 1.00 0.17 C ATOM 243 C TRP A 11 5.551 -0.285 1.429 1.00 0.14 C ATOM 244 O TRP A 11 6.747 0.022 1.423 1.00 0.18 O ATOM 245 CB TRP A 11 3.576 0.968 2.323 1.00 0.23 C ATOM 246 CG TRP A 11 4.078 1.996 3.288 1.00 0.36 C ATOM 247 CD1 TRP A 11 3.483 3.185 3.602 1.00 0.48 C ATOM 248 CD2 TRP A 11 5.278 1.931 4.066 1.00 0.43 C ATOM 249 NE1 TRP A 11 4.248 3.864 4.524 1.00 0.61 N ATOM 250 CE2 TRP A 11 5.353 3.109 4.829 1.00 0.58 C ATOM 251 CE3 TRP A 11 6.292 0.987 4.189 1.00 0.44 C ATOM 252 CZ2 TRP A 11 6.409 3.362 5.703 1.00 0.71 C ATOM 253 CZ3 TRP A 11 7.339 1.235 5.053 1.00 0.57 C ATOM 254 CH2 TRP A 11 7.391 2.411 5.801 1.00 0.69 C ATOM 0 H TRP A 11 2.683 0.252 0.172 1.00 0.16 H new ATOM 0 HA TRP A 11 4.979 1.689 0.854 1.00 0.17 H new ATOM 0 HB2 TRP A 11 2.587 1.265 1.975 1.00 0.23 H new ATOM 0 HB3 TRP A 11 3.458 0.020 2.848 1.00 0.23 H new ATOM 0 HD1 TRP A 11 2.551 3.540 3.188 1.00 0.48 H new ATOM 0 HE1 TRP A 11 4.029 4.780 4.917 1.00 0.61 H new ATOM 0 HE3 TRP A 11 6.260 0.072 3.616 1.00 0.44 H new ATOM 0 HZ2 TRP A 11 6.452 4.273 6.281 1.00 0.71 H new ATOM 0 HZ3 TRP A 11 8.131 0.507 5.152 1.00 0.57 H new ATOM 0 HH2 TRP A 11 8.222 2.576 6.471 1.00 0.69 H new ATOM 265 N ARG A 12 5.106 -1.512 1.680 1.00 0.16 N ATOM 266 CA ARG A 12 5.989 -2.595 2.092 1.00 0.22 C ATOM 267 C ARG A 12 7.020 -2.912 1.004 1.00 0.21 C ATOM 268 O ARG A 12 8.138 -3.340 1.291 1.00 0.27 O ATOM 269 CB ARG A 12 5.150 -3.835 2.415 1.00 0.33 C ATOM 270 CG ARG A 12 5.887 -4.902 3.207 1.00 1.49 C ATOM 271 CD ARG A 12 6.456 -4.344 4.502 1.00 1.87 C ATOM 272 NE ARG A 12 5.432 -3.709 5.336 1.00 2.29 N ATOM 273 CZ ARG A 12 5.673 -2.688 6.153 1.00 2.74 C ATOM 274 NH1 ARG A 12 6.867 -2.119 6.173 1.00 3.00 N ATOM 275 NH2 ARG A 12 4.708 -2.206 6.925 1.00 3.27 N ATOM 0 H ARG A 12 4.125 -1.782 1.604 1.00 0.16 H new ATOM 0 HA ARG A 12 6.536 -2.284 2.982 1.00 0.22 H new ATOM 0 HB2 ARG A 12 4.269 -3.526 2.977 1.00 0.33 H new ATOM 0 HB3 ARG A 12 4.796 -4.272 1.482 1.00 0.33 H new ATOM 0 HG2 ARG A 12 5.207 -5.724 3.432 1.00 1.49 H new ATOM 0 HG3 ARG A 12 6.695 -5.313 2.601 1.00 1.49 H new ATOM 0 HD2 ARG A 12 6.930 -5.149 5.064 1.00 1.87 H new ATOM 0 HD3 ARG A 12 7.234 -3.616 4.270 1.00 1.87 H new ATOM 0 HE ARG A 12 4.480 -4.071 5.287 1.00 2.29 H new ATOM 0 HH11 ARG A 12 7.606 -2.463 5.560 1.00 3.00 H new ATOM 0 HH12 ARG A 12 7.048 -1.336 6.801 1.00 3.00 H new ATOM 0 HH21 ARG A 12 3.776 -2.619 6.894 1.00 3.27 H new ATOM 0 HH22 ARG A 12 4.898 -1.423 7.550 1.00 3.27 H new ATOM 289 N ARG A 13 6.627 -2.724 -0.247 1.00 0.18 N ATOM 290 CA ARG A 13 7.524 -2.946 -1.375 1.00 0.22 C ATOM 291 C ARG A 13 8.579 -1.852 -1.498 1.00 0.21 C ATOM 292 O ARG A 13 9.779 -2.120 -1.400 1.00 0.25 O ATOM 293 CB ARG A 13 6.737 -3.037 -2.685 1.00 0.28 C ATOM 294 CG ARG A 13 6.249 -4.435 -3.025 1.00 0.93 C ATOM 295 CD ARG A 13 7.415 -5.401 -3.194 1.00 1.38 C ATOM 296 NE ARG A 13 8.414 -4.893 -4.138 1.00 1.86 N ATOM 297 CZ ARG A 13 9.704 -5.232 -4.113 1.00 2.76 C ATOM 298 NH1 ARG A 13 10.144 -6.115 -3.229 1.00 3.47 N ATOM 299 NH2 ARG A 13 10.554 -4.702 -4.989 1.00 3.35 N ATOM 0 H ARG A 13 5.690 -2.417 -0.509 1.00 0.18 H new ATOM 0 HA ARG A 13 8.034 -3.891 -1.185 1.00 0.22 H new ATOM 0 HB2 ARG A 13 5.878 -2.369 -2.626 1.00 0.28 H new ATOM 0 HB3 ARG A 13 7.366 -2.676 -3.499 1.00 0.28 H new ATOM 0 HG2 ARG A 13 5.588 -4.794 -2.236 1.00 0.93 H new ATOM 0 HG3 ARG A 13 5.663 -4.405 -3.943 1.00 0.93 H new ATOM 0 HD2 ARG A 13 7.886 -5.575 -2.226 1.00 1.38 H new ATOM 0 HD3 ARG A 13 7.041 -6.363 -3.544 1.00 1.38 H new ATOM 0 HE ARG A 13 8.104 -4.240 -4.858 1.00 1.86 H new ATOM 0 HH11 ARG A 13 9.496 -6.538 -2.565 1.00 3.47 H new ATOM 0 HH12 ARG A 13 11.131 -6.372 -3.213 1.00 3.47 H new ATOM 0 HH21 ARG A 13 10.220 -4.034 -5.683 1.00 3.35 H new ATOM 0 HH22 ARG A 13 11.539 -4.964 -4.966 1.00 3.35 H new ATOM 313 N TRP A 14 8.130 -0.630 -1.743 1.00 0.20 N ATOM 314 CA TRP A 14 9.034 0.456 -2.087 1.00 0.24 C ATOM 315 C TRP A 14 9.805 0.986 -0.879 1.00 0.21 C ATOM 316 O TRP A 14 11.036 1.020 -0.889 1.00 0.27 O ATOM 317 CB TRP A 14 8.267 1.591 -2.760 1.00 0.31 C ATOM 318 CG TRP A 14 9.160 2.550 -3.493 1.00 0.42 C ATOM 319 CD1 TRP A 14 9.546 2.468 -4.801 1.00 0.54 C ATOM 320 CD2 TRP A 14 9.776 3.735 -2.967 1.00 0.48 C ATOM 321 NE1 TRP A 14 10.374 3.517 -5.115 1.00 0.64 N ATOM 322 CE2 TRP A 14 10.523 4.312 -4.010 1.00 0.60 C ATOM 323 CE3 TRP A 14 9.768 4.364 -1.718 1.00 0.49 C ATOM 324 CZ2 TRP A 14 11.252 5.484 -3.842 1.00 0.70 C ATOM 325 CZ3 TRP A 14 10.491 5.529 -1.555 1.00 0.62 C ATOM 326 CH2 TRP A 14 11.222 6.077 -2.611 1.00 0.71 C ATOM 0 H TRP A 14 7.145 -0.366 -1.710 1.00 0.20 H new ATOM 0 HA TRP A 14 9.768 0.049 -2.782 1.00 0.24 H new ATOM 0 HB2 TRP A 14 7.545 1.169 -3.459 1.00 0.31 H new ATOM 0 HB3 TRP A 14 7.700 2.136 -2.005 1.00 0.31 H new ATOM 0 HD1 TRP A 14 9.244 1.691 -5.488 1.00 0.54 H new ATOM 0 HE1 TRP A 14 10.808 3.678 -6.024 1.00 0.64 H new ATOM 0 HE3 TRP A 14 9.206 3.946 -0.896 1.00 0.49 H new ATOM 0 HZ2 TRP A 14 11.821 5.910 -4.655 1.00 0.70 H new ATOM 0 HZ3 TRP A 14 10.491 6.024 -0.595 1.00 0.62 H new ATOM 0 HH2 TRP A 14 11.776 6.990 -2.451 1.00 0.71 H new ATOM 337 N ARG A 15 9.081 1.413 0.150 1.00 0.20 N ATOM 338 CA ARG A 15 9.699 2.114 1.270 1.00 0.22 C ATOM 339 C ARG A 15 10.512 1.155 2.136 1.00 0.26 C ATOM 340 O ARG A 15 11.738 1.272 2.198 1.00 0.44 O ATOM 341 CB ARG A 15 8.637 2.836 2.105 1.00 0.41 C ATOM 342 CG ARG A 15 8.130 4.129 1.479 1.00 0.57 C ATOM 343 CD ARG A 15 7.175 3.873 0.321 1.00 0.40 C ATOM 344 NE ARG A 15 6.826 5.109 -0.383 1.00 0.46 N ATOM 345 CZ ARG A 15 5.970 6.019 0.083 1.00 0.82 C ATOM 346 NH1 ARG A 15 5.319 5.810 1.222 1.00 1.35 N ATOM 347 NH2 ARG A 15 5.754 7.133 -0.602 1.00 0.88 N ATOM 0 H ARG A 15 8.072 1.287 0.232 1.00 0.20 H new ATOM 0 HA ARG A 15 10.383 2.860 0.867 1.00 0.22 H new ATOM 0 HB2 ARG A 15 7.793 2.164 2.260 1.00 0.41 H new ATOM 0 HB3 ARG A 15 9.052 3.059 3.088 1.00 0.41 H new ATOM 0 HG2 ARG A 15 7.625 4.725 2.239 1.00 0.57 H new ATOM 0 HG3 ARG A 15 8.978 4.716 1.125 1.00 0.57 H new ATOM 0 HD2 ARG A 15 7.632 3.173 -0.379 1.00 0.40 H new ATOM 0 HD3 ARG A 15 6.267 3.401 0.697 1.00 0.40 H new ATOM 0 HE ARG A 15 7.265 5.285 -1.287 1.00 0.46 H new ATOM 0 HH11 ARG A 15 5.472 4.949 1.746 1.00 1.35 H new ATOM 0 HH12 ARG A 15 4.666 6.511 1.572 1.00 1.35 H new ATOM 0 HH21 ARG A 15 6.242 7.292 -1.483 1.00 0.88 H new ATOM 0 HH22 ARG A 15 5.100 7.831 -0.248 1.00 0.88 H new ATOM 361 N ARG A 16 9.812 0.212 2.780 1.00 0.40 N ATOM 362 CA ARG A 16 10.426 -0.903 3.499 1.00 0.55 C ATOM 363 C ARG A 16 9.445 -1.514 4.487 1.00 1.46 C ATOM 364 O ARG A 16 8.808 -2.523 4.143 1.00 2.20 O ATOM 365 CB ARG A 16 11.692 -0.520 4.256 1.00 1.14 C ATOM 366 CG ARG A 16 12.419 -1.746 4.749 1.00 2.07 C ATOM 367 CD ARG A 16 12.742 -2.670 3.586 1.00 2.76 C ATOM 368 NE ARG A 16 13.005 -4.042 4.015 1.00 3.02 N ATOM 369 CZ ARG A 16 12.078 -5.008 4.019 1.00 3.81 C ATOM 370 NH1 ARG A 16 10.808 -4.734 3.721 1.00 4.43 N ATOM 371 NH2 ARG A 16 12.421 -6.246 4.337 1.00 4.37 N ATOM 372 OXT ARG A 16 9.332 -0.991 5.612 1.00 2.24 O ATOM 0 H ARG A 16 8.793 0.205 2.815 1.00 0.40 H new ATOM 0 HA ARG A 16 10.702 -1.623 2.729 1.00 0.55 H new ATOM 0 HB2 ARG A 16 12.348 0.059 3.606 1.00 1.14 H new ATOM 0 HB3 ARG A 16 11.435 0.119 5.101 1.00 1.14 H new ATOM 0 HG2 ARG A 16 13.338 -1.453 5.256 1.00 2.07 H new ATOM 0 HG3 ARG A 16 11.805 -2.272 5.481 1.00 2.07 H new ATOM 0 HD2 ARG A 16 11.910 -2.667 2.882 1.00 2.76 H new ATOM 0 HD3 ARG A 16 13.612 -2.287 3.053 1.00 2.76 H new ATOM 0 HE ARG A 16 13.947 -4.277 4.329 1.00 3.02 H new ATOM 0 HH11 ARG A 16 10.534 -3.780 3.487 1.00 4.43 H new ATOM 0 HH12 ARG A 16 10.111 -5.478 3.727 1.00 4.43 H new ATOM 0 HH21 ARG A 16 13.389 -6.461 4.578 1.00 4.37 H new ATOM 0 HH22 ARG A 16 11.718 -6.985 4.341 1.00 4.37 H new TER 386 ARG A 16