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+ -173:sc= -1 (180deg=-1.24) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -12.215 -0.101 1.147 1.00 0.94 N ATOM 2 CA ARG A 1 -10.798 0.136 1.410 1.00 0.72 C ATOM 3 C ARG A 1 -9.922 -0.633 0.425 1.00 0.60 C ATOM 4 O ARG A 1 -8.769 -0.938 0.727 1.00 0.64 O ATOM 5 CB ARG A 1 -10.445 -0.320 2.825 1.00 1.24 C ATOM 6 CG ARG A 1 -11.449 0.087 3.893 1.00 1.81 C ATOM 7 CD ARG A 1 -11.234 -0.729 5.152 1.00 2.42 C ATOM 8 NE ARG A 1 -11.104 -2.149 4.831 1.00 3.29 N ATOM 9 CZ ARG A 1 -10.348 -3.004 5.511 1.00 4.10 C ATOM 10 NH1 ARG A 1 -9.786 -2.637 6.657 1.00 4.22 N ATOM 11 NH2 ARG A 1 -10.182 -4.240 5.054 1.00 5.01 N ATOM 0 H1 ARG A 1 -12.789 0.522 1.750 1.00 0.94 H new ATOM 0 H2 ARG A 1 -12.421 0.099 0.147 1.00 0.94 H new ATOM 0 H3 ARG A 1 -12.446 -1.093 1.356 1.00 0.94 H new ATOM 0 HA ARG A 1 -10.615 1.205 1.299 1.00 0.72 H new ATOM 0 HB2 ARG A 1 -10.351 -1.406 2.829 1.00 1.24 H new ATOM 0 HB3 ARG A 1 -9.469 0.086 3.090 1.00 1.24 H new ATOM 0 HG2 ARG A 1 -11.343 1.149 4.116 1.00 1.81 H new ATOM 0 HG3 ARG A 1 -12.464 -0.061 3.524 1.00 1.81 H new ATOM 0 HD2 ARG A 1 -10.337 -0.384 5.666 1.00 2.42 H new ATOM 0 HD3 ARG A 1 -12.070 -0.580 5.835 1.00 2.42 H new ATOM 0 HE ARG A 1 -11.628 -2.507 4.033 1.00 3.29 H new ATOM 0 HH11 ARG A 1 -9.934 -1.695 7.019 1.00 4.22 H new ATOM 0 HH12 ARG A 1 -9.206 -3.297 7.175 1.00 4.22 H new ATOM 0 HH21 ARG A 1 -10.634 -4.528 4.186 1.00 5.01 H new ATOM 0 HH22 ARG A 1 -9.603 -4.901 5.571 1.00 5.01 H new ATOM 25 N ARG A 2 -10.460 -0.940 -0.750 1.00 0.54 N ATOM 26 CA ARG A 2 -9.727 -1.729 -1.747 1.00 0.51 C ATOM 27 C ARG A 2 -8.419 -1.050 -2.152 1.00 0.39 C ATOM 28 O ARG A 2 -7.433 -1.712 -2.491 1.00 0.41 O ATOM 29 CB ARG A 2 -10.590 -2.009 -2.977 1.00 0.59 C ATOM 30 CG ARG A 2 -11.850 -2.799 -2.661 1.00 1.27 C ATOM 31 CD ARG A 2 -12.359 -3.565 -3.870 1.00 2.13 C ATOM 32 NE ARG A 2 -12.733 -2.694 -4.987 1.00 2.80 N ATOM 33 CZ ARG A 2 -13.180 -3.150 -6.161 1.00 3.73 C ATOM 34 NH1 ARG A 2 -13.363 -4.450 -6.358 1.00 4.17 N ATOM 35 NH2 ARG A 2 -13.448 -2.308 -7.147 1.00 4.44 N ATOM 0 H ARG A 2 -11.397 -0.658 -1.040 1.00 0.54 H new ATOM 0 HA ARG A 2 -9.478 -2.682 -1.281 1.00 0.51 H new ATOM 0 HB2 ARG A 2 -10.870 -1.062 -3.439 1.00 0.59 H new ATOM 0 HB3 ARG A 2 -9.999 -2.559 -3.709 1.00 0.59 H new ATOM 0 HG2 ARG A 2 -11.646 -3.497 -1.849 1.00 1.27 H new ATOM 0 HG3 ARG A 2 -12.626 -2.119 -2.310 1.00 1.27 H new ATOM 0 HD2 ARG A 2 -11.589 -4.261 -4.202 1.00 2.13 H new ATOM 0 HD3 ARG A 2 -13.223 -4.162 -3.577 1.00 2.13 H new ATOM 0 HE ARG A 2 -12.648 -1.685 -4.862 1.00 2.80 H new ATOM 0 HH11 ARG A 2 -13.162 -5.113 -5.609 1.00 4.17 H new ATOM 0 HH12 ARG A 2 -13.705 -4.786 -7.258 1.00 4.17 H new ATOM 0 HH21 ARG A 2 -13.314 -1.306 -7.013 1.00 4.44 H new ATOM 0 HH22 ARG A 2 -13.789 -2.661 -8.041 1.00 4.44 H new ATOM 49 N TRP A 3 -8.428 0.272 -2.108 1.00 0.34 N ATOM 50 CA TRP A 3 -7.256 1.083 -2.420 1.00 0.29 C ATOM 51 C TRP A 3 -6.160 0.915 -1.361 1.00 0.22 C ATOM 52 O TRP A 3 -4.970 0.940 -1.677 1.00 0.20 O ATOM 53 CB TRP A 3 -7.668 2.558 -2.520 1.00 0.42 C ATOM 54 CG TRP A 3 -8.455 3.029 -1.330 1.00 0.53 C ATOM 55 CD1 TRP A 3 -9.811 2.988 -1.168 1.00 0.60 C ATOM 56 CD2 TRP A 3 -7.926 3.597 -0.127 1.00 0.65 C ATOM 57 NE1 TRP A 3 -10.152 3.481 0.069 1.00 0.75 N ATOM 58 CE2 TRP A 3 -9.015 3.867 0.724 1.00 0.79 C ATOM 59 CE3 TRP A 3 -6.636 3.903 0.311 1.00 0.67 C ATOM 60 CZ2 TRP A 3 -8.847 4.425 1.992 1.00 0.95 C ATOM 61 CZ3 TRP A 3 -6.470 4.450 1.566 1.00 0.83 C ATOM 62 CH2 TRP A 3 -7.570 4.708 2.395 1.00 0.96 C ATOM 0 H TRP A 3 -9.251 0.818 -1.854 1.00 0.34 H new ATOM 0 HA TRP A 3 -6.850 0.747 -3.374 1.00 0.29 H new ATOM 0 HB2 TRP A 3 -6.774 3.173 -2.624 1.00 0.42 H new ATOM 0 HB3 TRP A 3 -8.262 2.703 -3.422 1.00 0.42 H new ATOM 0 HD1 TRP A 3 -10.512 2.622 -1.904 1.00 0.60 H new ATOM 0 HE1 TRP A 3 -11.100 3.548 0.439 1.00 0.75 H new ATOM 0 HE3 TRP A 3 -5.782 3.714 -0.323 1.00 0.67 H new ATOM 0 HZ2 TRP A 3 -9.694 4.626 2.632 1.00 0.95 H new ATOM 0 HZ3 TRP A 3 -5.475 4.684 1.916 1.00 0.83 H new ATOM 0 HH2 TRP A 3 -7.407 5.139 3.372 1.00 0.96 H new ATOM 73 N ARG A 4 -6.574 0.720 -0.106 1.00 0.25 N ATOM 74 CA ARG A 4 -5.646 0.622 1.013 1.00 0.26 C ATOM 75 C ARG A 4 -4.830 -0.659 0.901 1.00 0.20 C ATOM 76 O ARG A 4 -3.688 -0.728 1.351 1.00 0.22 O ATOM 77 CB ARG A 4 -6.410 0.664 2.339 1.00 0.39 C ATOM 78 CG ARG A 4 -5.519 0.559 3.560 1.00 0.93 C ATOM 79 CD ARG A 4 -4.785 1.862 3.851 1.00 0.78 C ATOM 80 NE ARG A 4 -5.659 2.825 4.513 1.00 0.93 N ATOM 81 CZ ARG A 4 -5.260 4.005 4.972 1.00 1.11 C ATOM 82 NH1 ARG A 4 -3.996 4.391 4.841 1.00 1.09 N ATOM 83 NH2 ARG A 4 -6.130 4.791 5.585 1.00 1.91 N ATOM 0 H ARG A 4 -7.555 0.627 0.157 1.00 0.25 H new ATOM 0 HA ARG A 4 -4.963 1.471 0.985 1.00 0.26 H new ATOM 0 HB2 ARG A 4 -6.976 1.594 2.392 1.00 0.39 H new ATOM 0 HB3 ARG A 4 -7.133 -0.151 2.357 1.00 0.39 H new ATOM 0 HG2 ARG A 4 -6.122 0.283 4.425 1.00 0.93 H new ATOM 0 HG3 ARG A 4 -4.792 -0.240 3.410 1.00 0.93 H new ATOM 0 HD2 ARG A 4 -3.918 1.661 4.481 1.00 0.78 H new ATOM 0 HD3 ARG A 4 -4.411 2.287 2.920 1.00 0.78 H new ATOM 0 HE ARG A 4 -6.641 2.575 4.631 1.00 0.93 H new ATOM 0 HH11 ARG A 4 -3.320 3.779 4.384 1.00 1.09 H new ATOM 0 HH12 ARG A 4 -3.701 5.300 5.198 1.00 1.09 H new ATOM 0 HH21 ARG A 4 -7.097 4.488 5.701 1.00 1.91 H new ATOM 0 HH22 ARG A 4 -5.834 5.700 5.941 1.00 1.91 H new ATOM 97 N ARG A 5 -5.441 -1.669 0.307 1.00 0.22 N ATOM 98 CA ARG A 5 -4.766 -2.928 0.024 1.00 0.29 C ATOM 99 C ARG A 5 -3.526 -2.687 -0.839 1.00 0.25 C ATOM 100 O ARG A 5 -2.432 -3.142 -0.508 1.00 0.32 O ATOM 101 CB ARG A 5 -5.739 -3.876 -0.680 1.00 0.37 C ATOM 102 CG ARG A 5 -5.100 -5.130 -1.254 1.00 0.90 C ATOM 103 CD ARG A 5 -6.095 -5.881 -2.118 1.00 0.89 C ATOM 104 NE ARG A 5 -6.751 -4.984 -3.071 1.00 1.49 N ATOM 105 CZ ARG A 5 -7.797 -5.325 -3.827 1.00 1.77 C ATOM 106 NH1 ARG A 5 -8.268 -6.562 -3.799 1.00 1.45 N ATOM 107 NH2 ARG A 5 -8.359 -4.422 -4.622 1.00 2.70 N ATOM 0 H ARG A 5 -6.416 -1.642 0.007 1.00 0.22 H new ATOM 0 HA ARG A 5 -4.440 -3.382 0.960 1.00 0.29 H new ATOM 0 HB2 ARG A 5 -6.514 -4.171 0.028 1.00 0.37 H new ATOM 0 HB3 ARG A 5 -6.233 -3.334 -1.487 1.00 0.37 H new ATOM 0 HG2 ARG A 5 -4.225 -4.862 -1.845 1.00 0.90 H new ATOM 0 HG3 ARG A 5 -4.753 -5.773 -0.445 1.00 0.90 H new ATOM 0 HD2 ARG A 5 -5.583 -6.678 -2.658 1.00 0.89 H new ATOM 0 HD3 ARG A 5 -6.845 -6.355 -1.485 1.00 0.89 H new ATOM 0 HE ARG A 5 -6.385 -4.036 -3.163 1.00 1.49 H new ATOM 0 HH11 ARG A 5 -7.831 -7.260 -3.197 1.00 1.45 H new ATOM 0 HH12 ARG A 5 -9.068 -6.817 -4.379 1.00 1.45 H new ATOM 0 HH21 ARG A 5 -7.991 -3.471 -4.654 1.00 2.70 H new ATOM 0 HH22 ARG A 5 -9.158 -4.679 -5.201 1.00 2.70 H new ATOM 121 N TRP A 6 -3.698 -1.943 -1.933 1.00 0.21 N ATOM 122 CA TRP A 6 -2.580 -1.611 -2.811 1.00 0.27 C ATOM 123 C TRP A 6 -1.591 -0.731 -2.063 1.00 0.22 C ATOM 124 O TRP A 6 -0.382 -0.899 -2.182 1.00 0.26 O ATOM 125 CB TRP A 6 -3.062 -0.886 -4.068 1.00 0.34 C ATOM 126 CG TRP A 6 -4.111 -1.636 -4.830 1.00 0.35 C ATOM 127 CD1 TRP A 6 -4.081 -2.949 -5.192 1.00 0.43 C ATOM 128 CD2 TRP A 6 -5.333 -1.106 -5.348 1.00 0.34 C ATOM 129 NE1 TRP A 6 -5.223 -3.275 -5.874 1.00 0.49 N ATOM 130 CE2 TRP A 6 -6.005 -2.159 -5.992 1.00 0.43 C ATOM 131 CE3 TRP A 6 -5.927 0.154 -5.320 1.00 0.32 C ATOM 132 CZ2 TRP A 6 -7.242 -1.989 -6.605 1.00 0.48 C ATOM 133 CZ3 TRP A 6 -7.154 0.326 -5.932 1.00 0.37 C ATOM 134 CH2 TRP A 6 -7.802 -0.742 -6.565 1.00 0.44 C ATOM 0 H TRP A 6 -4.597 -1.562 -2.229 1.00 0.21 H new ATOM 0 HA TRP A 6 -2.096 -2.539 -3.116 1.00 0.27 H new ATOM 0 HB2 TRP A 6 -3.458 0.089 -3.785 1.00 0.34 H new ATOM 0 HB3 TRP A 6 -2.209 -0.706 -4.722 1.00 0.34 H new ATOM 0 HD1 TRP A 6 -3.274 -3.633 -4.973 1.00 0.43 H new ATOM 0 HE1 TRP A 6 -5.453 -4.201 -6.236 1.00 0.49 H new ATOM 0 HE3 TRP A 6 -5.437 0.982 -4.829 1.00 0.32 H new ATOM 0 HZ2 TRP A 6 -7.742 -2.812 -7.095 1.00 0.48 H new ATOM 0 HZ3 TRP A 6 -7.621 1.300 -5.922 1.00 0.37 H new ATOM 0 HH2 TRP A 6 -8.763 -0.578 -7.031 1.00 0.44 H new ATOM 145 N TRP A 7 -2.137 0.210 -1.303 1.00 0.17 N ATOM 146 CA TRP A 7 -1.360 1.076 -0.427 1.00 0.18 C ATOM 147 C TRP A 7 -0.377 0.267 0.428 1.00 0.16 C ATOM 148 O TRP A 7 0.808 0.596 0.506 1.00 0.19 O ATOM 149 CB TRP A 7 -2.331 1.869 0.458 1.00 0.20 C ATOM 150 CG TRP A 7 -1.703 2.543 1.638 1.00 0.34 C ATOM 151 CD1 TRP A 7 -1.444 1.983 2.857 1.00 0.44 C ATOM 152 CD2 TRP A 7 -1.287 3.906 1.726 1.00 0.51 C ATOM 153 NE1 TRP A 7 -0.883 2.914 3.692 1.00 0.62 N ATOM 154 CE2 TRP A 7 -0.776 4.103 3.022 1.00 0.65 C ATOM 155 CE3 TRP A 7 -1.289 4.981 0.831 1.00 0.62 C ATOM 156 CZ2 TRP A 7 -0.276 5.326 3.445 1.00 0.85 C ATOM 157 CZ3 TRP A 7 -0.796 6.201 1.254 1.00 0.81 C ATOM 158 CH2 TRP A 7 -0.295 6.364 2.553 1.00 0.91 C ATOM 0 H TRP A 7 -3.140 0.395 -1.277 1.00 0.17 H new ATOM 0 HA TRP A 7 -0.765 1.762 -1.030 1.00 0.18 H new ATOM 0 HB2 TRP A 7 -2.823 2.625 -0.154 1.00 0.20 H new ATOM 0 HB3 TRP A 7 -3.108 1.193 0.815 1.00 0.20 H new ATOM 0 HD1 TRP A 7 -1.651 0.957 3.124 1.00 0.44 H new ATOM 0 HE1 TRP A 7 -0.593 2.748 4.656 1.00 0.62 H new ATOM 0 HE3 TRP A 7 -1.669 4.860 -0.173 1.00 0.62 H new ATOM 0 HZ2 TRP A 7 0.115 5.455 4.444 1.00 0.85 H new ATOM 0 HZ3 TRP A 7 -0.797 7.040 0.574 1.00 0.81 H new ATOM 0 HH2 TRP A 7 0.084 7.329 2.856 1.00 0.91 H new ATOM 169 N ARG A 8 -0.876 -0.792 1.054 1.00 0.16 N ATOM 170 CA ARG A 8 -0.055 -1.628 1.924 1.00 0.22 C ATOM 171 C ARG A 8 1.046 -2.325 1.137 1.00 0.20 C ATOM 172 O ARG A 8 2.214 -2.302 1.532 1.00 0.23 O ATOM 173 CB ARG A 8 -0.917 -2.673 2.635 1.00 0.36 C ATOM 174 CG ARG A 8 -1.840 -2.099 3.702 1.00 0.93 C ATOM 175 CD ARG A 8 -2.552 -3.206 4.461 1.00 1.11 C ATOM 176 NE ARG A 8 -1.607 -4.180 5.005 1.00 1.71 N ATOM 177 CZ ARG A 8 -1.722 -5.499 4.839 1.00 2.38 C ATOM 178 NH1 ARG A 8 -2.779 -5.999 4.205 1.00 2.43 N ATOM 179 NH2 ARG A 8 -0.792 -6.318 5.321 1.00 3.45 N ATOM 0 H ARG A 8 -1.847 -1.093 0.976 1.00 0.16 H new ATOM 0 HA ARG A 8 0.406 -0.977 2.667 1.00 0.22 H new ATOM 0 HB2 ARG A 8 -1.519 -3.197 1.893 1.00 0.36 H new ATOM 0 HB3 ARG A 8 -0.264 -3.414 3.096 1.00 0.36 H new ATOM 0 HG2 ARG A 8 -1.263 -1.490 4.398 1.00 0.93 H new ATOM 0 HG3 ARG A 8 -2.575 -1.442 3.237 1.00 0.93 H new ATOM 0 HD2 ARG A 8 -3.137 -2.773 5.273 1.00 1.11 H new ATOM 0 HD3 ARG A 8 -3.253 -3.711 3.796 1.00 1.11 H new ATOM 0 HE ARG A 8 -0.814 -3.831 5.543 1.00 1.71 H new ATOM 0 HH11 ARG A 8 -3.501 -5.374 3.846 1.00 2.43 H new ATOM 0 HH12 ARG A 8 -2.868 -7.007 4.078 1.00 2.43 H new ATOM 0 HH21 ARG A 8 0.013 -5.939 5.820 1.00 3.45 H new ATOM 0 HH22 ARG A 8 -0.883 -7.326 5.192 1.00 3.45 H new ATOM 193 N ARG A 9 0.669 -2.941 0.023 1.00 0.21 N ATOM 194 CA ARG A 9 1.628 -3.637 -0.822 1.00 0.25 C ATOM 195 C ARG A 9 2.694 -2.667 -1.338 1.00 0.21 C ATOM 196 O ARG A 9 3.879 -3.000 -1.378 1.00 0.26 O ATOM 197 CB ARG A 9 0.907 -4.308 -1.993 1.00 0.33 C ATOM 198 CG ARG A 9 1.817 -5.152 -2.869 1.00 1.21 C ATOM 199 CD ARG A 9 2.541 -6.221 -2.067 1.00 1.46 C ATOM 200 NE ARG A 9 3.401 -7.047 -2.915 1.00 2.08 N ATOM 201 CZ ARG A 9 4.694 -7.275 -2.674 1.00 2.69 C ATOM 202 NH1 ARG A 9 5.278 -6.741 -1.611 1.00 2.94 N ATOM 203 NH2 ARG A 9 5.401 -8.037 -3.500 1.00 3.48 N ATOM 0 H ARG A 9 -0.293 -2.972 -0.315 1.00 0.21 H new ATOM 0 HA ARG A 9 2.123 -4.405 -0.227 1.00 0.25 H new ATOM 0 HB2 ARG A 9 0.107 -4.938 -1.603 1.00 0.33 H new ATOM 0 HB3 ARG A 9 0.437 -3.540 -2.607 1.00 0.33 H new ATOM 0 HG2 ARG A 9 1.228 -5.624 -3.656 1.00 1.21 H new ATOM 0 HG3 ARG A 9 2.547 -4.509 -3.360 1.00 1.21 H new ATOM 0 HD2 ARG A 9 3.142 -5.748 -1.291 1.00 1.46 H new ATOM 0 HD3 ARG A 9 1.811 -6.854 -1.563 1.00 1.46 H new ATOM 0 HE ARG A 9 2.986 -7.476 -3.742 1.00 2.08 H new ATOM 0 HH11 ARG A 9 4.739 -6.154 -0.974 1.00 2.94 H new ATOM 0 HH12 ARG A 9 6.266 -6.917 -1.430 1.00 2.94 H new ATOM 0 HH21 ARG A 9 4.956 -8.449 -4.320 1.00 3.48 H new ATOM 0 HH22 ARG A 9 6.389 -8.210 -3.314 1.00 3.48 H new ATOM 217 N TRP A 10 2.259 -1.473 -1.722 1.00 0.18 N ATOM 218 CA TRP A 10 3.156 -0.416 -2.174 1.00 0.18 C ATOM 219 C TRP A 10 4.126 -0.006 -1.068 1.00 0.15 C ATOM 220 O TRP A 10 5.332 0.128 -1.296 1.00 0.15 O ATOM 221 CB TRP A 10 2.313 0.787 -2.634 1.00 0.24 C ATOM 222 CG TRP A 10 3.000 2.116 -2.507 1.00 0.27 C ATOM 223 CD1 TRP A 10 2.834 3.028 -1.506 1.00 0.32 C ATOM 224 CD2 TRP A 10 3.952 2.686 -3.412 1.00 0.33 C ATOM 225 NE1 TRP A 10 3.634 4.120 -1.721 1.00 0.39 N ATOM 226 CE2 TRP A 10 4.327 3.938 -2.888 1.00 0.39 C ATOM 227 CE3 TRP A 10 4.525 2.262 -4.610 1.00 0.39 C ATOM 228 CZ2 TRP A 10 5.249 4.768 -3.522 1.00 0.48 C ATOM 229 CZ3 TRP A 10 5.441 3.085 -5.240 1.00 0.49 C ATOM 230 CH2 TRP A 10 5.795 4.327 -4.694 1.00 0.53 C ATOM 0 H TRP A 10 1.274 -1.210 -1.729 1.00 0.18 H new ATOM 0 HA TRP A 10 3.754 -0.784 -3.007 1.00 0.18 H new ATOM 0 HB2 TRP A 10 2.029 0.638 -3.676 1.00 0.24 H new ATOM 0 HB3 TRP A 10 1.391 0.812 -2.052 1.00 0.24 H new ATOM 0 HD1 TRP A 10 2.168 2.907 -0.665 1.00 0.32 H new ATOM 0 HE1 TRP A 10 3.702 4.935 -1.111 1.00 0.39 H new ATOM 0 HE3 TRP A 10 4.258 1.307 -5.039 1.00 0.39 H new ATOM 0 HZ2 TRP A 10 5.522 5.725 -3.102 1.00 0.48 H new ATOM 0 HZ3 TRP A 10 5.891 2.766 -6.168 1.00 0.49 H new ATOM 0 HH2 TRP A 10 6.513 4.947 -5.210 1.00 0.53 H new ATOM 241 N TRP A 11 3.586 0.167 0.128 1.00 0.16 N ATOM 242 CA TRP A 11 4.345 0.674 1.262 1.00 0.17 C ATOM 243 C TRP A 11 5.515 -0.251 1.592 1.00 0.14 C ATOM 244 O TRP A 11 6.670 0.177 1.582 1.00 0.18 O ATOM 245 CB TRP A 11 3.423 0.810 2.479 1.00 0.23 C ATOM 246 CG TRP A 11 3.748 1.980 3.367 1.00 0.36 C ATOM 247 CD1 TRP A 11 2.958 3.069 3.599 1.00 0.48 C ATOM 248 CD2 TRP A 11 4.944 2.184 4.133 1.00 0.43 C ATOM 249 NE1 TRP A 11 3.586 3.933 4.466 1.00 0.61 N ATOM 250 CE2 TRP A 11 4.809 3.413 4.805 1.00 0.58 C ATOM 251 CE3 TRP A 11 6.113 1.444 4.317 1.00 0.44 C ATOM 252 CZ2 TRP A 11 5.799 3.914 5.649 1.00 0.71 C ATOM 253 CZ3 TRP A 11 7.097 1.943 5.148 1.00 0.57 C ATOM 254 CH2 TRP A 11 6.936 3.168 5.806 1.00 0.69 C ATOM 0 H TRP A 11 2.610 -0.040 0.341 1.00 0.16 H new ATOM 0 HA TRP A 11 4.749 1.652 1.001 1.00 0.17 H new ATOM 0 HB2 TRP A 11 2.394 0.905 2.133 1.00 0.23 H new ATOM 0 HB3 TRP A 11 3.478 -0.106 3.068 1.00 0.23 H new ATOM 0 HD1 TRP A 11 1.982 3.229 3.165 1.00 0.48 H new ATOM 0 HE1 TRP A 11 3.204 4.817 4.802 1.00 0.61 H new ATOM 0 HE3 TRP A 11 6.246 0.496 3.817 1.00 0.44 H new ATOM 0 HZ2 TRP A 11 5.673 4.857 6.161 1.00 0.71 H new ATOM 0 HZ3 TRP A 11 8.006 1.378 5.293 1.00 0.57 H new ATOM 0 HH2 TRP A 11 7.724 3.531 6.450 1.00 0.69 H new ATOM 265 N ARG A 12 5.213 -1.517 1.869 1.00 0.16 N ATOM 266 CA ARG A 12 6.237 -2.483 2.261 1.00 0.22 C ATOM 267 C ARG A 12 7.261 -2.696 1.149 1.00 0.21 C ATOM 268 O ARG A 12 8.452 -2.810 1.412 1.00 0.27 O ATOM 269 CB ARG A 12 5.598 -3.825 2.644 1.00 0.33 C ATOM 270 CG ARG A 12 6.610 -4.947 2.849 1.00 1.49 C ATOM 271 CD ARG A 12 7.580 -4.639 3.983 1.00 1.87 C ATOM 272 NE ARG A 12 8.816 -5.416 3.876 1.00 2.29 N ATOM 273 CZ ARG A 12 9.879 -5.237 4.662 1.00 2.74 C ATOM 274 NH1 ARG A 12 9.807 -4.413 5.702 1.00 3.00 N ATOM 275 NH2 ARG A 12 11.002 -5.905 4.419 1.00 3.27 N ATOM 0 H ARG A 12 4.268 -1.898 1.829 1.00 0.16 H new ATOM 0 HA ARG A 12 6.755 -2.074 3.128 1.00 0.22 H new ATOM 0 HB2 ARG A 12 5.022 -3.695 3.560 1.00 0.33 H new ATOM 0 HB3 ARG A 12 4.895 -4.119 1.864 1.00 0.33 H new ATOM 0 HG2 ARG A 12 6.083 -5.876 3.065 1.00 1.49 H new ATOM 0 HG3 ARG A 12 7.169 -5.105 1.926 1.00 1.49 H new ATOM 0 HD2 ARG A 12 7.819 -3.576 3.976 1.00 1.87 H new ATOM 0 HD3 ARG A 12 7.100 -4.852 4.938 1.00 1.87 H new ATOM 0 HE ARG A 12 8.868 -6.138 3.157 1.00 2.29 H new ATOM 0 HH11 ARG A 12 8.938 -3.917 5.900 1.00 3.00 H new ATOM 0 HH12 ARG A 12 10.620 -4.277 6.302 1.00 3.00 H new ATOM 0 HH21 ARG A 12 11.050 -6.553 3.633 1.00 3.27 H new ATOM 0 HH22 ARG A 12 11.816 -5.770 5.019 1.00 3.27 H new ATOM 289 N ARG A 13 6.793 -2.741 -0.087 1.00 0.18 N ATOM 290 CA ARG A 13 7.645 -3.031 -1.214 1.00 0.22 C ATOM 291 C ARG A 13 8.603 -1.876 -1.507 1.00 0.21 C ATOM 292 O ARG A 13 9.821 -2.050 -1.491 1.00 0.25 O ATOM 293 CB ARG A 13 6.774 -3.322 -2.432 1.00 0.28 C ATOM 294 CG ARG A 13 7.568 -3.546 -3.692 1.00 0.93 C ATOM 295 CD ARG A 13 6.659 -3.736 -4.891 1.00 1.38 C ATOM 296 NE ARG A 13 7.419 -3.889 -6.126 1.00 1.86 N ATOM 297 CZ ARG A 13 6.988 -3.500 -7.320 1.00 2.76 C ATOM 298 NH1 ARG A 13 5.795 -2.926 -7.446 1.00 3.47 N ATOM 299 NH2 ARG A 13 7.756 -3.691 -8.385 1.00 3.35 N ATOM 0 H ARG A 13 5.816 -2.578 -0.331 1.00 0.18 H new ATOM 0 HA ARG A 13 8.254 -3.903 -0.976 1.00 0.22 H new ATOM 0 HB2 ARG A 13 6.166 -4.204 -2.233 1.00 0.28 H new ATOM 0 HB3 ARG A 13 6.088 -2.490 -2.586 1.00 0.28 H new ATOM 0 HG2 ARG A 13 8.228 -2.696 -3.864 1.00 0.93 H new ATOM 0 HG3 ARG A 13 8.204 -4.423 -3.572 1.00 0.93 H new ATOM 0 HD2 ARG A 13 6.033 -4.615 -4.738 1.00 1.38 H new ATOM 0 HD3 ARG A 13 5.990 -2.880 -4.979 1.00 1.38 H new ATOM 0 HE ARG A 13 8.341 -4.323 -6.069 1.00 1.86 H new ATOM 0 HH11 ARG A 13 5.208 -2.783 -6.624 1.00 3.47 H new ATOM 0 HH12 ARG A 13 5.467 -2.628 -8.365 1.00 3.47 H new ATOM 0 HH21 ARG A 13 8.669 -4.133 -8.282 1.00 3.35 H new ATOM 0 HH22 ARG A 13 7.433 -3.395 -9.306 1.00 3.35 H new ATOM 313 N TRP A 14 8.047 -0.705 -1.788 1.00 0.20 N ATOM 314 CA TRP A 14 8.846 0.430 -2.232 1.00 0.24 C ATOM 315 C TRP A 14 9.644 1.059 -1.087 1.00 0.21 C ATOM 316 O TRP A 14 10.863 1.220 -1.179 1.00 0.27 O ATOM 317 CB TRP A 14 7.952 1.480 -2.886 1.00 0.31 C ATOM 318 CG TRP A 14 8.702 2.441 -3.759 1.00 0.42 C ATOM 319 CD1 TRP A 14 9.133 2.214 -5.030 1.00 0.54 C ATOM 320 CD2 TRP A 14 9.101 3.778 -3.437 1.00 0.48 C ATOM 321 NE1 TRP A 14 9.786 3.321 -5.513 1.00 0.64 N ATOM 322 CE2 TRP A 14 9.772 4.299 -4.557 1.00 0.60 C ATOM 323 CE3 TRP A 14 8.951 4.580 -2.312 1.00 0.49 C ATOM 324 CZ2 TRP A 14 10.296 5.587 -4.579 1.00 0.70 C ATOM 325 CZ3 TRP A 14 9.469 5.860 -2.333 1.00 0.62 C ATOM 326 CH2 TRP A 14 10.132 6.354 -3.463 1.00 0.71 C ATOM 0 H TRP A 14 7.047 -0.516 -1.717 1.00 0.20 H new ATOM 0 HA TRP A 14 9.563 0.055 -2.962 1.00 0.24 H new ATOM 0 HB2 TRP A 14 7.190 0.977 -3.482 1.00 0.31 H new ATOM 0 HB3 TRP A 14 7.431 2.038 -2.108 1.00 0.31 H new ATOM 0 HD1 TRP A 14 8.983 1.296 -5.579 1.00 0.54 H new ATOM 0 HE1 TRP A 14 10.213 3.401 -6.436 1.00 0.64 H new ATOM 0 HE3 TRP A 14 8.438 4.209 -1.437 1.00 0.49 H new ATOM 0 HZ2 TRP A 14 10.814 5.966 -5.448 1.00 0.70 H new ATOM 0 HZ3 TRP A 14 9.361 6.491 -1.463 1.00 0.62 H new ATOM 0 HH2 TRP A 14 10.521 7.361 -3.451 1.00 0.71 H new ATOM 337 N ARG A 15 8.947 1.424 -0.018 1.00 0.20 N ATOM 338 CA ARG A 15 9.556 2.175 1.078 1.00 0.22 C ATOM 339 C ARG A 15 10.472 1.319 1.946 1.00 0.26 C ATOM 340 O ARG A 15 11.443 1.825 2.510 1.00 0.44 O ATOM 341 CB ARG A 15 8.491 2.838 1.957 1.00 0.41 C ATOM 342 CG ARG A 15 7.897 4.102 1.362 1.00 0.57 C ATOM 343 CD ARG A 15 6.819 3.799 0.336 1.00 0.40 C ATOM 344 NE ARG A 15 6.376 5.010 -0.360 1.00 0.46 N ATOM 345 CZ ARG A 15 5.554 5.916 0.165 1.00 0.82 C ATOM 346 NH1 ARG A 15 5.053 5.745 1.384 1.00 1.35 N ATOM 347 NH2 ARG A 15 5.222 6.997 -0.534 1.00 0.88 N ATOM 0 H ARG A 15 7.958 1.213 0.115 1.00 0.20 H new ATOM 0 HA ARG A 15 10.168 2.944 0.607 1.00 0.22 H new ATOM 0 HB2 ARG A 15 7.689 2.123 2.139 1.00 0.41 H new ATOM 0 HB3 ARG A 15 8.931 3.077 2.925 1.00 0.41 H new ATOM 0 HG2 ARG A 15 7.476 4.714 2.159 1.00 0.57 H new ATOM 0 HG3 ARG A 15 8.688 4.688 0.894 1.00 0.57 H new ATOM 0 HD2 ARG A 15 7.200 3.081 -0.390 1.00 0.40 H new ATOM 0 HD3 ARG A 15 5.967 3.332 0.830 1.00 0.40 H new ATOM 0 HE ARG A 15 6.719 5.169 -1.307 1.00 0.46 H new ATOM 0 HH11 ARG A 15 5.298 4.915 1.924 1.00 1.35 H new ATOM 0 HH12 ARG A 15 4.424 6.444 1.779 1.00 1.35 H new ATOM 0 HH21 ARG A 15 5.597 7.132 -1.473 1.00 0.88 H new ATOM 0 HH22 ARG A 15 4.592 7.691 -0.131 1.00 0.88 H new ATOM 361 N ARG A 16 10.158 0.040 2.084 1.00 0.40 N ATOM 362 CA ARG A 16 10.945 -0.828 2.944 1.00 0.55 C ATOM 363 C ARG A 16 11.879 -1.705 2.122 1.00 1.46 C ATOM 364 O ARG A 16 11.522 -2.866 1.836 1.00 2.20 O ATOM 365 CB ARG A 16 10.029 -1.681 3.831 1.00 1.14 C ATOM 366 CG ARG A 16 9.188 -0.866 4.807 1.00 2.07 C ATOM 367 CD ARG A 16 10.032 -0.175 5.874 1.00 2.76 C ATOM 368 NE ARG A 16 10.957 0.800 5.296 1.00 3.02 N ATOM 369 CZ ARG A 16 11.825 1.521 5.994 1.00 3.81 C ATOM 370 NH1 ARG A 16 11.830 1.454 7.323 1.00 4.43 N ATOM 371 NH2 ARG A 16 12.674 2.322 5.359 1.00 4.37 N ATOM 372 OXT ARG A 16 12.976 -1.228 1.765 1.00 2.24 O ATOM 0 H ARG A 16 9.373 -0.415 1.618 1.00 0.40 H new ATOM 0 HA ARG A 16 11.559 -0.202 3.592 1.00 0.55 H new ATOM 0 HB2 ARG A 16 9.365 -2.267 3.195 1.00 1.14 H new ATOM 0 HB3 ARG A 16 10.639 -2.388 4.393 1.00 1.14 H new ATOM 0 HG2 ARG A 16 8.622 -0.116 4.255 1.00 2.07 H new ATOM 0 HG3 ARG A 16 8.463 -1.521 5.290 1.00 2.07 H new ATOM 0 HD2 ARG A 16 9.376 0.326 6.587 1.00 2.76 H new ATOM 0 HD3 ARG A 16 10.596 -0.923 6.431 1.00 2.76 H new ATOM 0 HE ARG A 16 10.933 0.935 4.285 1.00 3.02 H new ATOM 0 HH11 ARG A 16 11.166 0.848 7.806 1.00 4.43 H new ATOM 0 HH12 ARG A 16 12.498 2.008 7.859 1.00 4.43 H new ATOM 0 HH21 ARG A 16 12.656 2.380 4.341 1.00 4.37 H new ATOM 0 HH22 ARG A 16 13.344 2.879 5.890 1.00 4.37 H new TER 386 ARG A 16