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+ -134:sc= -0.0605 (180deg=-0.42) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -12.164 1.476 2.607 1.00 0.94 N ATOM 2 CA ARG A 1 -11.006 1.954 1.865 1.00 0.72 C ATOM 3 C ARG A 1 -10.285 0.779 1.203 1.00 0.60 C ATOM 4 O ARG A 1 -9.259 0.311 1.694 1.00 0.64 O ATOM 5 CB ARG A 1 -10.041 2.699 2.796 1.00 1.24 C ATOM 6 CG ARG A 1 -10.657 3.891 3.511 1.00 1.81 C ATOM 7 CD ARG A 1 -9.698 4.466 4.544 1.00 2.42 C ATOM 8 NE ARG A 1 -10.254 5.630 5.232 1.00 3.29 N ATOM 9 CZ ARG A 1 -9.541 6.452 5.998 1.00 4.10 C ATOM 10 NH1 ARG A 1 -8.260 6.216 6.228 1.00 4.22 N ATOM 11 NH2 ARG A 1 -10.121 7.500 6.560 1.00 5.01 N ATOM 0 H1 ARG A 1 -12.985 2.079 2.396 1.00 0.94 H new ATOM 0 H2 ARG A 1 -12.374 0.496 2.329 1.00 0.94 H new ATOM 0 H3 ARG A 1 -11.962 1.511 3.627 1.00 0.94 H new ATOM 0 HA ARG A 1 -11.350 2.643 1.094 1.00 0.72 H new ATOM 0 HB2 ARG A 1 -9.661 2.000 3.541 1.00 1.24 H new ATOM 0 HB3 ARG A 1 -9.185 3.042 2.214 1.00 1.24 H new ATOM 0 HG2 ARG A 1 -10.917 4.660 2.784 1.00 1.81 H new ATOM 0 HG3 ARG A 1 -11.583 3.587 3.999 1.00 1.81 H new ATOM 0 HD2 ARG A 1 -9.453 3.697 5.276 1.00 2.42 H new ATOM 0 HD3 ARG A 1 -8.766 4.748 4.054 1.00 2.42 H new ATOM 0 HE ARG A 1 -11.249 5.824 5.118 1.00 3.29 H new ATOM 0 HH11 ARG A 1 -7.810 5.398 5.817 1.00 4.22 H new ATOM 0 HH12 ARG A 1 -7.722 6.852 6.817 1.00 4.22 H new ATOM 0 HH21 ARG A 1 -11.114 7.677 6.406 1.00 5.01 H new ATOM 0 HH22 ARG A 1 -9.576 8.131 7.147 1.00 5.01 H new ATOM 25 N ARG A 2 -10.844 0.290 0.099 1.00 0.54 N ATOM 26 CA ARG A 2 -10.276 -0.864 -0.600 1.00 0.51 C ATOM 27 C ARG A 2 -8.915 -0.552 -1.214 1.00 0.39 C ATOM 28 O ARG A 2 -8.076 -1.436 -1.350 1.00 0.41 O ATOM 29 CB ARG A 2 -11.252 -1.430 -1.647 1.00 0.59 C ATOM 30 CG ARG A 2 -11.995 -0.396 -2.482 1.00 1.27 C ATOM 31 CD ARG A 2 -11.096 0.304 -3.486 1.00 2.13 C ATOM 32 NE ARG A 2 -11.875 1.070 -4.457 1.00 2.80 N ATOM 33 CZ ARG A 2 -11.447 2.171 -5.069 1.00 3.73 C ATOM 34 NH1 ARG A 2 -10.225 2.632 -4.835 1.00 4.17 N ATOM 35 NH2 ARG A 2 -12.242 2.799 -5.928 1.00 4.44 N ATOM 0 H ARG A 2 -11.686 0.672 -0.331 1.00 0.54 H new ATOM 0 HA ARG A 2 -10.115 -1.639 0.150 1.00 0.51 H new ATOM 0 HB2 ARG A 2 -10.696 -2.082 -2.320 1.00 0.59 H new ATOM 0 HB3 ARG A 2 -11.986 -2.052 -1.134 1.00 0.59 H new ATOM 0 HG2 ARG A 2 -12.814 -0.883 -3.012 1.00 1.27 H new ATOM 0 HG3 ARG A 2 -12.441 0.347 -1.820 1.00 1.27 H new ATOM 0 HD2 ARG A 2 -10.411 0.970 -2.961 1.00 2.13 H new ATOM 0 HD3 ARG A 2 -10.487 -0.434 -4.007 1.00 2.13 H new ATOM 0 HE ARG A 2 -12.813 0.737 -4.681 1.00 2.80 H new ATOM 0 HH11 ARG A 2 -9.611 2.142 -4.184 1.00 4.17 H new ATOM 0 HH12 ARG A 2 -9.900 3.476 -5.306 1.00 4.17 H new ATOM 0 HH21 ARG A 2 -13.177 2.437 -6.116 1.00 4.44 H new ATOM 0 HH22 ARG A 2 -11.918 3.643 -6.399 1.00 4.44 H new ATOM 49 N TRP A 3 -8.701 0.705 -1.577 1.00 0.34 N ATOM 50 CA TRP A 3 -7.432 1.131 -2.161 1.00 0.29 C ATOM 51 C TRP A 3 -6.274 0.896 -1.191 1.00 0.22 C ATOM 52 O TRP A 3 -5.140 0.667 -1.608 1.00 0.20 O ATOM 53 CB TRP A 3 -7.490 2.600 -2.595 1.00 0.42 C ATOM 54 CG TRP A 3 -8.076 3.522 -1.569 1.00 0.53 C ATOM 55 CD1 TRP A 3 -9.400 3.790 -1.372 1.00 0.60 C ATOM 56 CD2 TRP A 3 -7.358 4.313 -0.613 1.00 0.65 C ATOM 57 NE1 TRP A 3 -9.553 4.680 -0.344 1.00 0.75 N ATOM 58 CE2 TRP A 3 -8.316 5.020 0.137 1.00 0.79 C ATOM 59 CE3 TRP A 3 -6.001 4.484 -0.314 1.00 0.67 C ATOM 60 CZ2 TRP A 3 -7.960 5.890 1.165 1.00 0.95 C ATOM 61 CZ3 TRP A 3 -5.650 5.352 0.707 1.00 0.83 C ATOM 62 CH2 TRP A 3 -6.626 6.042 1.435 1.00 0.96 C ATOM 0 H TRP A 3 -9.390 1.451 -1.478 1.00 0.34 H new ATOM 0 HA TRP A 3 -7.255 0.524 -3.049 1.00 0.29 H new ATOM 0 HB2 TRP A 3 -6.481 2.936 -2.835 1.00 0.42 H new ATOM 0 HB3 TRP A 3 -8.077 2.674 -3.511 1.00 0.42 H new ATOM 0 HD1 TRP A 3 -10.209 3.362 -1.945 1.00 0.60 H new ATOM 0 HE1 TRP A 3 -10.443 5.033 0.007 1.00 0.75 H new ATOM 0 HE3 TRP A 3 -5.243 3.950 -0.868 1.00 0.67 H new ATOM 0 HZ2 TRP A 3 -8.709 6.426 1.729 1.00 0.95 H new ATOM 0 HZ3 TRP A 3 -4.607 5.499 0.945 1.00 0.83 H new ATOM 0 HH2 TRP A 3 -6.320 6.709 2.227 1.00 0.96 H new ATOM 73 N ARG A 4 -6.573 0.951 0.107 1.00 0.25 N ATOM 74 CA ARG A 4 -5.576 0.705 1.146 1.00 0.26 C ATOM 75 C ARG A 4 -4.928 -0.675 0.996 1.00 0.20 C ATOM 76 O ARG A 4 -3.783 -0.880 1.402 1.00 0.22 O ATOM 77 CB ARG A 4 -6.197 0.864 2.532 1.00 0.39 C ATOM 78 CG ARG A 4 -6.527 2.311 2.878 1.00 0.93 C ATOM 79 CD ARG A 4 -5.276 3.113 3.229 1.00 0.78 C ATOM 80 NE ARG A 4 -4.769 2.780 4.558 1.00 0.93 N ATOM 81 CZ ARG A 4 -4.031 3.602 5.310 1.00 1.11 C ATOM 82 NH1 ARG A 4 -3.652 4.788 4.843 1.00 1.09 N ATOM 83 NH2 ARG A 4 -3.669 3.234 6.530 1.00 1.91 N ATOM 0 H ARG A 4 -7.504 1.165 0.464 1.00 0.25 H new ATOM 0 HA ARG A 4 -4.788 1.449 1.029 1.00 0.26 H new ATOM 0 HB2 ARG A 4 -7.108 0.267 2.586 1.00 0.39 H new ATOM 0 HB3 ARG A 4 -5.510 0.466 3.279 1.00 0.39 H new ATOM 0 HG2 ARG A 4 -7.033 2.779 2.034 1.00 0.93 H new ATOM 0 HG3 ARG A 4 -7.221 2.334 3.719 1.00 0.93 H new ATOM 0 HD2 ARG A 4 -4.502 2.921 2.487 1.00 0.78 H new ATOM 0 HD3 ARG A 4 -5.503 4.178 3.184 1.00 0.78 H new ATOM 0 HE ARG A 4 -4.993 1.860 4.937 1.00 0.93 H new ATOM 0 HH11 ARG A 4 -3.925 5.077 3.904 1.00 1.09 H new ATOM 0 HH12 ARG A 4 -3.089 5.409 5.424 1.00 1.09 H new ATOM 0 HH21 ARG A 4 -3.954 2.325 6.894 1.00 1.91 H new ATOM 0 HH22 ARG A 4 -3.106 3.860 7.105 1.00 1.91 H new ATOM 97 N ARG A 5 -5.674 -1.618 0.436 1.00 0.22 N ATOM 98 CA ARG A 5 -5.147 -2.950 0.157 1.00 0.29 C ATOM 99 C ARG A 5 -3.876 -2.856 -0.690 1.00 0.25 C ATOM 100 O ARG A 5 -2.830 -3.409 -0.333 1.00 0.32 O ATOM 101 CB ARG A 5 -6.197 -3.799 -0.575 1.00 0.37 C ATOM 102 CG ARG A 5 -5.694 -5.170 -1.002 1.00 0.90 C ATOM 103 CD ARG A 5 -6.691 -5.892 -1.898 1.00 0.89 C ATOM 104 NE ARG A 5 -7.936 -6.231 -1.208 1.00 1.49 N ATOM 105 CZ ARG A 5 -8.974 -6.843 -1.790 1.00 1.77 C ATOM 106 NH1 ARG A 5 -8.943 -7.149 -3.086 1.00 1.45 N ATOM 107 NH2 ARG A 5 -10.042 -7.139 -1.068 1.00 2.70 N ATOM 0 H ARG A 5 -6.648 -1.486 0.165 1.00 0.22 H new ATOM 0 HA ARG A 5 -4.905 -3.427 1.107 1.00 0.29 H new ATOM 0 HB2 ARG A 5 -7.063 -3.927 0.074 1.00 0.37 H new ATOM 0 HB3 ARG A 5 -6.537 -3.257 -1.457 1.00 0.37 H new ATOM 0 HG2 ARG A 5 -4.747 -5.060 -1.530 1.00 0.90 H new ATOM 0 HG3 ARG A 5 -5.498 -5.775 -0.117 1.00 0.90 H new ATOM 0 HD2 ARG A 5 -6.918 -5.264 -2.759 1.00 0.89 H new ATOM 0 HD3 ARG A 5 -6.234 -6.804 -2.280 1.00 0.89 H new ATOM 0 HE ARG A 5 -8.018 -5.985 -0.221 1.00 1.49 H new ATOM 0 HH11 ARG A 5 -8.122 -6.917 -3.645 1.00 1.45 H new ATOM 0 HH12 ARG A 5 -9.740 -7.616 -3.519 1.00 1.45 H new ATOM 0 HH21 ARG A 5 -10.069 -6.901 -0.077 1.00 2.70 H new ATOM 0 HH22 ARG A 5 -10.838 -7.605 -1.503 1.00 2.70 H new ATOM 121 N TRP A 6 -3.975 -2.153 -1.808 1.00 0.21 N ATOM 122 CA TRP A 6 -2.845 -1.972 -2.710 1.00 0.27 C ATOM 123 C TRP A 6 -1.838 -1.000 -2.105 1.00 0.22 C ATOM 124 O TRP A 6 -0.635 -1.104 -2.342 1.00 0.26 O ATOM 125 CB TRP A 6 -3.335 -1.459 -4.065 1.00 0.34 C ATOM 126 CG TRP A 6 -4.547 -2.186 -4.565 1.00 0.35 C ATOM 127 CD1 TRP A 6 -4.694 -3.534 -4.731 1.00 0.43 C ATOM 128 CD2 TRP A 6 -5.789 -1.595 -4.966 1.00 0.34 C ATOM 129 NE1 TRP A 6 -5.950 -3.816 -5.202 1.00 0.49 N ATOM 130 CE2 TRP A 6 -6.641 -2.642 -5.362 1.00 0.43 C ATOM 131 CE3 TRP A 6 -6.261 -0.282 -5.031 1.00 0.32 C ATOM 132 CZ2 TRP A 6 -7.940 -2.417 -5.811 1.00 0.48 C ATOM 133 CZ3 TRP A 6 -7.550 -0.057 -5.479 1.00 0.37 C ATOM 134 CH2 TRP A 6 -8.376 -1.121 -5.863 1.00 0.44 C ATOM 0 H TRP A 6 -4.833 -1.695 -2.115 1.00 0.21 H new ATOM 0 HA TRP A 6 -2.352 -2.933 -2.857 1.00 0.27 H new ATOM 0 HB2 TRP A 6 -3.564 -0.396 -3.983 1.00 0.34 H new ATOM 0 HB3 TRP A 6 -2.532 -1.557 -4.796 1.00 0.34 H new ATOM 0 HD1 TRP A 6 -3.932 -4.270 -4.522 1.00 0.43 H new ATOM 0 HE1 TRP A 6 -6.312 -4.748 -5.401 1.00 0.49 H new ATOM 0 HE3 TRP A 6 -5.630 0.544 -4.736 1.00 0.32 H new ATOM 0 HZ2 TRP A 6 -8.580 -3.235 -6.107 1.00 0.48 H new ATOM 0 HZ3 TRP A 6 -7.925 0.954 -5.534 1.00 0.37 H new ATOM 0 HH2 TRP A 6 -9.378 -0.914 -6.207 1.00 0.44 H new ATOM 145 N TRP A 7 -2.358 -0.056 -1.327 1.00 0.17 N ATOM 146 CA TRP A 7 -1.549 0.925 -0.605 1.00 0.18 C ATOM 147 C TRP A 7 -0.439 0.239 0.200 1.00 0.16 C ATOM 148 O TRP A 7 0.727 0.632 0.130 1.00 0.19 O ATOM 149 CB TRP A 7 -2.475 1.727 0.316 1.00 0.20 C ATOM 150 CG TRP A 7 -1.819 2.818 1.105 1.00 0.34 C ATOM 151 CD1 TRP A 7 -1.219 2.700 2.324 1.00 0.44 C ATOM 152 CD2 TRP A 7 -1.737 4.202 0.745 1.00 0.51 C ATOM 153 NE1 TRP A 7 -0.772 3.927 2.747 1.00 0.62 N ATOM 154 CE2 TRP A 7 -1.072 4.864 1.791 1.00 0.65 C ATOM 155 CE3 TRP A 7 -2.159 4.942 -0.366 1.00 0.62 C ATOM 156 CZ2 TRP A 7 -0.825 6.232 1.766 1.00 0.85 C ATOM 157 CZ3 TRP A 7 -1.909 6.301 -0.391 1.00 0.81 C ATOM 158 CH2 TRP A 7 -1.248 6.932 0.669 1.00 0.91 C ATOM 0 H TRP A 7 -3.361 0.052 -1.177 1.00 0.17 H new ATOM 0 HA TRP A 7 -1.062 1.593 -1.315 1.00 0.18 H new ATOM 0 HB2 TRP A 7 -3.267 2.167 -0.290 1.00 0.20 H new ATOM 0 HB3 TRP A 7 -2.952 1.037 1.012 1.00 0.20 H new ATOM 0 HD1 TRP A 7 -1.111 1.777 2.875 1.00 0.44 H new ATOM 0 HE1 TRP A 7 -0.294 4.112 3.629 1.00 0.62 H new ATOM 0 HE3 TRP A 7 -2.670 4.461 -1.187 1.00 0.62 H new ATOM 0 HZ2 TRP A 7 -0.318 6.724 2.583 1.00 0.85 H new ATOM 0 HZ3 TRP A 7 -2.229 6.885 -1.241 1.00 0.81 H new ATOM 0 HH2 TRP A 7 -1.068 7.996 0.620 1.00 0.91 H new ATOM 169 N ARG A 8 -0.811 -0.799 0.945 1.00 0.16 N ATOM 170 CA ARG A 8 0.146 -1.553 1.757 1.00 0.22 C ATOM 171 C ARG A 8 1.194 -2.229 0.878 1.00 0.20 C ATOM 172 O ARG A 8 2.365 -2.335 1.250 1.00 0.23 O ATOM 173 CB ARG A 8 -0.566 -2.630 2.574 1.00 0.36 C ATOM 174 CG ARG A 8 -1.721 -2.117 3.411 1.00 0.93 C ATOM 175 CD ARG A 8 -2.384 -3.251 4.171 1.00 1.11 C ATOM 176 NE ARG A 8 -2.740 -4.367 3.289 1.00 1.71 N ATOM 177 CZ ARG A 8 -3.698 -5.256 3.550 1.00 2.38 C ATOM 178 NH1 ARG A 8 -4.425 -5.157 4.656 1.00 2.43 N ATOM 179 NH2 ARG A 8 -3.915 -6.257 2.707 1.00 3.45 N ATOM 0 H ARG A 8 -1.771 -1.139 1.004 1.00 0.16 H new ATOM 0 HA ARG A 8 0.632 -0.843 2.426 1.00 0.22 H new ATOM 0 HB2 ARG A 8 -0.937 -3.398 1.895 1.00 0.36 H new ATOM 0 HB3 ARG A 8 0.159 -3.109 3.232 1.00 0.36 H new ATOM 0 HG2 ARG A 8 -1.361 -1.365 4.113 1.00 0.93 H new ATOM 0 HG3 ARG A 8 -2.453 -1.628 2.768 1.00 0.93 H new ATOM 0 HD2 ARG A 8 -1.712 -3.606 4.952 1.00 1.11 H new ATOM 0 HD3 ARG A 8 -3.281 -2.880 4.667 1.00 1.11 H new ATOM 0 HE ARG A 8 -2.220 -4.470 2.418 1.00 1.71 H new ATOM 0 HH11 ARG A 8 -4.252 -4.396 5.313 1.00 2.43 H new ATOM 0 HH12 ARG A 8 -5.156 -5.841 4.849 1.00 2.43 H new ATOM 0 HH21 ARG A 8 -3.350 -6.344 1.863 1.00 3.45 H new ATOM 0 HH22 ARG A 8 -4.647 -6.939 2.903 1.00 3.45 H new ATOM 193 N ARG A 9 0.757 -2.685 -0.289 1.00 0.21 N ATOM 194 CA ARG A 9 1.618 -3.422 -1.207 1.00 0.25 C ATOM 195 C ARG A 9 2.722 -2.518 -1.738 1.00 0.21 C ATOM 196 O ARG A 9 3.858 -2.946 -1.919 1.00 0.26 O ATOM 197 CB ARG A 9 0.776 -3.991 -2.349 1.00 0.33 C ATOM 198 CG ARG A 9 1.510 -4.974 -3.246 1.00 1.21 C ATOM 199 CD ARG A 9 0.550 -5.623 -4.230 1.00 1.46 C ATOM 200 NE ARG A 9 1.194 -6.622 -5.083 1.00 2.08 N ATOM 201 CZ ARG A 9 0.799 -7.893 -5.156 1.00 2.69 C ATOM 202 NH1 ARG A 9 -0.161 -8.333 -4.352 1.00 2.94 N ATOM 203 NH2 ARG A 9 1.375 -8.728 -6.015 1.00 3.48 N ATOM 0 H ARG A 9 -0.197 -2.556 -0.625 1.00 0.21 H new ATOM 0 HA ARG A 9 2.091 -4.248 -0.677 1.00 0.25 H new ATOM 0 HB2 ARG A 9 -0.098 -4.487 -1.927 1.00 0.33 H new ATOM 0 HB3 ARG A 9 0.410 -3.166 -2.959 1.00 0.33 H new ATOM 0 HG2 ARG A 9 2.301 -4.457 -3.789 1.00 1.21 H new ATOM 0 HG3 ARG A 9 1.989 -5.741 -2.638 1.00 1.21 H new ATOM 0 HD2 ARG A 9 -0.263 -6.094 -3.678 1.00 1.46 H new ATOM 0 HD3 ARG A 9 0.104 -4.851 -4.857 1.00 1.46 H new ATOM 0 HE ARG A 9 1.988 -6.330 -5.653 1.00 2.08 H new ATOM 0 HH11 ARG A 9 -0.594 -7.699 -3.681 1.00 2.94 H new ATOM 0 HH12 ARG A 9 -0.465 -9.305 -4.406 1.00 2.94 H new ATOM 0 HH21 ARG A 9 2.124 -8.397 -6.623 1.00 3.48 H new ATOM 0 HH22 ARG A 9 1.068 -9.699 -6.066 1.00 3.48 H new ATOM 217 N TRP A 10 2.376 -1.265 -1.973 1.00 0.18 N ATOM 218 CA TRP A 10 3.351 -0.259 -2.368 1.00 0.18 C ATOM 219 C TRP A 10 4.249 0.111 -1.186 1.00 0.15 C ATOM 220 O TRP A 10 5.465 0.250 -1.334 1.00 0.15 O ATOM 221 CB TRP A 10 2.619 0.976 -2.918 1.00 0.24 C ATOM 222 CG TRP A 10 3.279 2.277 -2.578 1.00 0.27 C ATOM 223 CD1 TRP A 10 2.933 3.113 -1.561 1.00 0.32 C ATOM 224 CD2 TRP A 10 4.390 2.890 -3.243 1.00 0.33 C ATOM 225 NE1 TRP A 10 3.761 4.203 -1.542 1.00 0.39 N ATOM 226 CE2 TRP A 10 4.666 4.093 -2.563 1.00 0.39 C ATOM 227 CE3 TRP A 10 5.178 2.545 -4.342 1.00 0.39 C ATOM 228 CZ2 TRP A 10 5.697 4.946 -2.942 1.00 0.48 C ATOM 229 CZ3 TRP A 10 6.203 3.394 -4.717 1.00 0.49 C ATOM 230 CH2 TRP A 10 6.453 4.581 -4.019 1.00 0.53 C ATOM 0 H TRP A 10 1.421 -0.916 -1.897 1.00 0.18 H new ATOM 0 HA TRP A 10 3.990 -0.664 -3.153 1.00 0.18 H new ATOM 0 HB2 TRP A 10 2.546 0.890 -4.002 1.00 0.24 H new ATOM 0 HB3 TRP A 10 1.600 0.985 -2.530 1.00 0.24 H new ATOM 0 HD1 TRP A 10 2.122 2.941 -0.869 1.00 0.32 H new ATOM 0 HE1 TRP A 10 3.712 4.973 -0.875 1.00 0.39 H new ATOM 0 HE3 TRP A 10 4.991 1.633 -4.889 1.00 0.39 H new ATOM 0 HZ2 TRP A 10 5.892 5.862 -2.405 1.00 0.48 H new ATOM 0 HZ3 TRP A 10 6.822 3.136 -5.564 1.00 0.49 H new ATOM 0 HH2 TRP A 10 7.261 5.222 -4.339 1.00 0.53 H new ATOM 241 N TRP A 11 3.639 0.240 -0.015 1.00 0.16 N ATOM 242 CA TRP A 11 4.338 0.682 1.183 1.00 0.17 C ATOM 243 C TRP A 11 5.485 -0.268 1.537 1.00 0.14 C ATOM 244 O TRP A 11 6.652 0.127 1.531 1.00 0.18 O ATOM 245 CB TRP A 11 3.342 0.783 2.343 1.00 0.23 C ATOM 246 CG TRP A 11 3.633 1.894 3.307 1.00 0.36 C ATOM 247 CD1 TRP A 11 2.864 2.997 3.534 1.00 0.48 C ATOM 248 CD2 TRP A 11 4.772 2.016 4.159 1.00 0.43 C ATOM 249 NE1 TRP A 11 3.454 3.795 4.485 1.00 0.61 N ATOM 250 CE2 TRP A 11 4.628 3.213 4.883 1.00 0.58 C ATOM 251 CE3 TRP A 11 5.897 1.226 4.383 1.00 0.44 C ATOM 252 CZ2 TRP A 11 5.574 3.640 5.813 1.00 0.71 C ATOM 253 CZ3 TRP A 11 6.833 1.646 5.304 1.00 0.57 C ATOM 254 CH2 TRP A 11 6.666 2.842 6.012 1.00 0.69 C ATOM 0 H TRP A 11 2.649 0.042 0.130 1.00 0.16 H new ATOM 0 HA TRP A 11 4.773 1.663 0.994 1.00 0.17 H new ATOM 0 HB2 TRP A 11 2.340 0.923 1.936 1.00 0.23 H new ATOM 0 HB3 TRP A 11 3.336 -0.162 2.886 1.00 0.23 H new ATOM 0 HD1 TRP A 11 1.928 3.212 3.039 1.00 0.48 H new ATOM 0 HE1 TRP A 11 3.079 4.676 4.837 1.00 0.61 H new ATOM 0 HE3 TRP A 11 6.034 0.300 3.844 1.00 0.44 H new ATOM 0 HZ2 TRP A 11 5.449 4.565 6.355 1.00 0.71 H new ATOM 0 HZ3 TRP A 11 7.710 1.042 5.482 1.00 0.57 H new ATOM 0 HH2 TRP A 11 7.415 3.140 6.730 1.00 0.69 H new ATOM 265 N ARG A 12 5.154 -1.518 1.810 1.00 0.16 N ATOM 266 CA ARG A 12 6.140 -2.472 2.302 1.00 0.22 C ATOM 267 C ARG A 12 7.220 -2.774 1.274 1.00 0.21 C ATOM 268 O ARG A 12 8.365 -3.022 1.633 1.00 0.27 O ATOM 269 CB ARG A 12 5.461 -3.767 2.740 1.00 0.33 C ATOM 270 CG ARG A 12 4.873 -3.701 4.138 1.00 1.49 C ATOM 271 CD ARG A 12 5.952 -3.418 5.172 1.00 1.87 C ATOM 272 NE ARG A 12 5.440 -3.478 6.536 1.00 2.29 N ATOM 273 CZ ARG A 12 5.826 -2.650 7.508 1.00 2.74 C ATOM 274 NH1 ARG A 12 6.721 -1.696 7.269 1.00 3.00 N ATOM 275 NH2 ARG A 12 5.339 -2.794 8.733 1.00 3.27 N ATOM 0 H ARG A 12 4.214 -1.898 1.701 1.00 0.16 H new ATOM 0 HA ARG A 12 6.626 -2.008 3.160 1.00 0.22 H new ATOM 0 HB2 ARG A 12 4.668 -4.009 2.032 1.00 0.33 H new ATOM 0 HB3 ARG A 12 6.186 -4.580 2.697 1.00 0.33 H new ATOM 0 HG2 ARG A 12 4.112 -2.922 4.179 1.00 1.49 H new ATOM 0 HG3 ARG A 12 4.378 -4.643 4.373 1.00 1.49 H new ATOM 0 HD2 ARG A 12 6.760 -4.140 5.058 1.00 1.87 H new ATOM 0 HD3 ARG A 12 6.378 -2.431 4.989 1.00 1.87 H new ATOM 0 HE ARG A 12 4.748 -4.193 6.759 1.00 2.29 H new ATOM 0 HH11 ARG A 12 7.119 -1.592 6.336 1.00 3.00 H new ATOM 0 HH12 ARG A 12 7.010 -1.068 8.019 1.00 3.00 H new ATOM 0 HH21 ARG A 12 4.670 -3.538 8.932 1.00 3.27 H new ATOM 0 HH22 ARG A 12 5.634 -2.161 9.477 1.00 3.27 H new ATOM 289 N ARG A 13 6.858 -2.769 0.008 1.00 0.18 N ATOM 290 CA ARG A 13 7.812 -3.093 -1.040 1.00 0.22 C ATOM 291 C ARG A 13 8.826 -1.976 -1.283 1.00 0.21 C ATOM 292 O ARG A 13 10.034 -2.190 -1.144 1.00 0.25 O ATOM 293 CB ARG A 13 7.081 -3.447 -2.330 1.00 0.28 C ATOM 294 CG ARG A 13 6.472 -4.837 -2.306 1.00 0.93 C ATOM 295 CD ARG A 13 5.562 -5.066 -3.498 1.00 1.38 C ATOM 296 NE ARG A 13 6.250 -4.899 -4.778 1.00 1.86 N ATOM 297 CZ ARG A 13 5.729 -4.252 -5.815 1.00 2.76 C ATOM 298 NH1 ARG A 13 4.544 -3.662 -5.701 1.00 3.47 N ATOM 299 NH2 ARG A 13 6.395 -4.192 -6.961 1.00 3.35 N ATOM 0 H ARG A 13 5.919 -2.547 -0.322 1.00 0.18 H new ATOM 0 HA ARG A 13 8.379 -3.959 -0.699 1.00 0.22 H new ATOM 0 HB2 ARG A 13 6.293 -2.715 -2.507 1.00 0.28 H new ATOM 0 HB3 ARG A 13 7.777 -3.376 -3.166 1.00 0.28 H new ATOM 0 HG2 ARG A 13 7.266 -5.583 -2.305 1.00 0.93 H new ATOM 0 HG3 ARG A 13 5.906 -4.972 -1.384 1.00 0.93 H new ATOM 0 HD2 ARG A 13 5.146 -6.072 -3.443 1.00 1.38 H new ATOM 0 HD3 ARG A 13 4.724 -4.371 -3.448 1.00 1.38 H new ATOM 0 HE ARG A 13 7.182 -5.302 -4.880 1.00 1.86 H new ATOM 0 HH11 ARG A 13 4.035 -3.706 -4.818 1.00 3.47 H new ATOM 0 HH12 ARG A 13 4.143 -3.165 -6.496 1.00 3.47 H new ATOM 0 HH21 ARG A 13 7.306 -4.642 -7.045 1.00 3.35 H new ATOM 0 HH22 ARG A 13 5.996 -3.696 -7.758 1.00 3.35 H new ATOM 313 N TRP A 14 8.347 -0.793 -1.660 1.00 0.20 N ATOM 314 CA TRP A 14 9.245 0.284 -2.065 1.00 0.24 C ATOM 315 C TRP A 14 9.961 0.931 -0.878 1.00 0.21 C ATOM 316 O TRP A 14 11.187 0.848 -0.767 1.00 0.27 O ATOM 317 CB TRP A 14 8.482 1.347 -2.859 1.00 0.31 C ATOM 318 CG TRP A 14 9.380 2.341 -3.529 1.00 0.42 C ATOM 319 CD1 TRP A 14 9.966 2.206 -4.749 1.00 0.54 C ATOM 320 CD2 TRP A 14 9.789 3.617 -3.023 1.00 0.48 C ATOM 321 NE1 TRP A 14 10.712 3.316 -5.041 1.00 0.64 N ATOM 322 CE2 TRP A 14 10.622 4.199 -3.996 1.00 0.60 C ATOM 323 CE3 TRP A 14 9.533 4.324 -1.844 1.00 0.49 C ATOM 324 CZ2 TRP A 14 11.200 5.455 -3.827 1.00 0.70 C ATOM 325 CZ3 TRP A 14 10.107 5.572 -1.677 1.00 0.62 C ATOM 326 CH2 TRP A 14 10.933 6.124 -2.665 1.00 0.71 C ATOM 0 H TRP A 14 7.355 -0.558 -1.693 1.00 0.20 H new ATOM 0 HA TRP A 14 10.010 -0.166 -2.698 1.00 0.24 H new ATOM 0 HB2 TRP A 14 7.867 0.856 -3.613 1.00 0.31 H new ATOM 0 HB3 TRP A 14 7.803 1.874 -2.189 1.00 0.31 H new ATOM 0 HD1 TRP A 14 9.858 1.347 -5.394 1.00 0.54 H new ATOM 0 HE1 TRP A 14 11.248 3.462 -5.897 1.00 0.64 H new ATOM 0 HE3 TRP A 14 8.899 3.904 -1.078 1.00 0.49 H new ATOM 0 HZ2 TRP A 14 11.836 5.885 -4.587 1.00 0.70 H new ATOM 0 HZ3 TRP A 14 9.915 6.129 -0.772 1.00 0.62 H new ATOM 0 HH2 TRP A 14 11.368 7.099 -2.505 1.00 0.71 H new ATOM 337 N ARG A 15 9.200 1.578 0.004 1.00 0.20 N ATOM 338 CA ARG A 15 9.792 2.326 1.108 1.00 0.22 C ATOM 339 C ARG A 15 10.281 1.404 2.224 1.00 0.26 C ATOM 340 O ARG A 15 11.325 1.669 2.819 1.00 0.44 O ATOM 341 CB ARG A 15 8.851 3.414 1.649 1.00 0.41 C ATOM 342 CG ARG A 15 7.394 3.009 1.775 1.00 0.57 C ATOM 343 CD ARG A 15 6.581 3.371 0.536 1.00 0.40 C ATOM 344 NE ARG A 15 6.605 4.810 0.242 1.00 0.46 N ATOM 345 CZ ARG A 15 6.015 5.743 0.995 1.00 0.82 C ATOM 346 NH1 ARG A 15 5.336 5.402 2.084 1.00 1.35 N ATOM 347 NH2 ARG A 15 6.091 7.016 0.644 1.00 0.88 N ATOM 0 H ARG A 15 8.181 1.599 -0.025 1.00 0.20 H new ATOM 0 HA ARG A 15 10.665 2.836 0.701 1.00 0.22 H new ATOM 0 HB2 ARG A 15 9.210 3.727 2.630 1.00 0.41 H new ATOM 0 HB3 ARG A 15 8.914 4.283 0.995 1.00 0.41 H new ATOM 0 HG2 ARG A 15 7.332 1.934 1.946 1.00 0.57 H new ATOM 0 HG3 ARG A 15 6.958 3.496 2.647 1.00 0.57 H new ATOM 0 HD2 ARG A 15 6.970 2.823 -0.322 1.00 0.40 H new ATOM 0 HD3 ARG A 15 5.549 3.051 0.677 1.00 0.40 H new ATOM 0 HE ARG A 15 7.105 5.117 -0.592 1.00 0.46 H new ATOM 0 HH11 ARG A 15 5.261 4.421 2.352 1.00 1.35 H new ATOM 0 HH12 ARG A 15 4.889 6.121 2.652 1.00 1.35 H new ATOM 0 HH21 ARG A 15 6.599 7.283 -0.199 1.00 0.88 H new ATOM 0 HH22 ARG A 15 5.642 7.731 1.217 1.00 0.88 H new ATOM 361 N ARG A 16 9.523 0.330 2.487 1.00 0.40 N ATOM 362 CA ARG A 16 9.901 -0.696 3.469 1.00 0.55 C ATOM 363 C ARG A 16 9.772 -0.192 4.909 1.00 1.46 C ATOM 364 O ARG A 16 10.568 0.677 5.321 1.00 2.20 O ATOM 365 CB ARG A 16 11.322 -1.197 3.209 1.00 1.14 C ATOM 366 CG ARG A 16 11.511 -1.807 1.832 1.00 2.07 C ATOM 367 CD ARG A 16 12.958 -2.191 1.590 1.00 2.76 C ATOM 368 NE ARG A 16 13.182 -2.629 0.217 1.00 3.02 N ATOM 369 CZ ARG A 16 14.374 -2.975 -0.265 1.00 3.81 C ATOM 370 NH1 ARG A 16 15.444 -2.939 0.520 1.00 4.43 N ATOM 371 NH2 ARG A 16 14.499 -3.358 -1.529 1.00 4.37 N ATOM 372 OXT ARG A 16 8.888 -0.699 5.635 1.00 2.24 O ATOM 0 H ARG A 16 8.632 0.148 2.026 1.00 0.40 H new ATOM 0 HA ARG A 16 9.204 -1.525 3.348 1.00 0.55 H new ATOM 0 HB2 ARG A 16 12.018 -0.367 3.328 1.00 1.14 H new ATOM 0 HB3 ARG A 16 11.580 -1.939 3.964 1.00 1.14 H new ATOM 0 HG2 ARG A 16 10.878 -2.689 1.733 1.00 2.07 H new ATOM 0 HG3 ARG A 16 11.189 -1.096 1.071 1.00 2.07 H new ATOM 0 HD2 ARG A 16 13.601 -1.339 1.809 1.00 2.76 H new ATOM 0 HD3 ARG A 16 13.242 -2.989 2.276 1.00 2.76 H new ATOM 0 HE ARG A 16 12.379 -2.673 -0.410 1.00 3.02 H new ATOM 0 HH11 ARG A 16 15.353 -2.646 1.493 1.00 4.43 H new ATOM 0 HH12 ARG A 16 16.357 -3.204 0.150 1.00 4.43 H new ATOM 0 HH21 ARG A 16 13.680 -3.388 -2.136 1.00 4.37 H new ATOM 0 HH22 ARG A 16 15.414 -3.622 -1.894 1.00 4.37 H new TER 386 ARG A 16