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+ 167:sc= -0.0761 (180deg=-0.216) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -12.697 1.525 0.892 1.00 0.94 N ATOM 2 CA ARG A 1 -11.283 1.524 1.271 1.00 0.72 C ATOM 3 C ARG A 1 -10.491 0.488 0.478 1.00 0.60 C ATOM 4 O ARG A 1 -9.481 -0.033 0.945 1.00 0.64 O ATOM 5 CB ARG A 1 -11.135 1.259 2.771 1.00 1.24 C ATOM 6 CG ARG A 1 -11.483 2.458 3.638 1.00 1.81 C ATOM 7 CD ARG A 1 -11.362 2.132 5.119 1.00 2.42 C ATOM 8 NE ARG A 1 -12.466 1.300 5.593 1.00 3.29 N ATOM 9 CZ ARG A 1 -12.489 0.690 6.781 1.00 4.10 C ATOM 10 NH1 ARG A 1 -11.415 0.681 7.562 1.00 4.22 N ATOM 11 NH2 ARG A 1 -13.583 0.057 7.178 1.00 5.01 N ATOM 0 H1 ARG A 1 -13.243 2.071 1.589 1.00 0.94 H new ATOM 0 H2 ARG A 1 -12.804 1.957 -0.048 1.00 0.94 H new ATOM 0 H3 ARG A 1 -13.050 0.547 0.865 1.00 0.94 H new ATOM 0 HA ARG A 1 -10.878 2.509 1.038 1.00 0.72 H new ATOM 0 HB2 ARG A 1 -11.776 0.422 3.049 1.00 1.24 H new ATOM 0 HB3 ARG A 1 -10.109 0.957 2.979 1.00 1.24 H new ATOM 0 HG2 ARG A 1 -10.822 3.289 3.393 1.00 1.81 H new ATOM 0 HG3 ARG A 1 -12.500 2.784 3.418 1.00 1.81 H new ATOM 0 HD2 ARG A 1 -10.418 1.618 5.300 1.00 2.42 H new ATOM 0 HD3 ARG A 1 -11.335 3.059 5.692 1.00 2.42 H new ATOM 0 HE ARG A 1 -13.270 1.177 4.977 1.00 3.29 H new ATOM 0 HH11 ARG A 1 -10.559 1.144 7.257 1.00 4.22 H new ATOM 0 HH12 ARG A 1 -11.446 0.211 8.467 1.00 4.22 H new ATOM 0 HH21 ARG A 1 -14.407 0.036 6.577 1.00 5.01 H new ATOM 0 HH22 ARG A 1 -13.602 -0.409 8.085 1.00 5.01 H new ATOM 25 N ARG A 2 -10.939 0.227 -0.742 1.00 0.54 N ATOM 26 CA ARG A 2 -10.303 -0.753 -1.621 1.00 0.51 C ATOM 27 C ARG A 2 -8.846 -0.397 -1.930 1.00 0.39 C ATOM 28 O ARG A 2 -8.018 -1.275 -2.163 1.00 0.41 O ATOM 29 CB ARG A 2 -11.114 -0.922 -2.916 1.00 0.59 C ATOM 30 CG ARG A 2 -11.765 0.358 -3.444 1.00 1.27 C ATOM 31 CD ARG A 2 -10.756 1.340 -4.026 1.00 2.13 C ATOM 32 NE ARG A 2 -11.370 2.633 -4.336 1.00 2.80 N ATOM 33 CZ ARG A 2 -10.943 3.455 -5.294 1.00 3.73 C ATOM 34 NH1 ARG A 2 -9.918 3.108 -6.065 1.00 4.17 N ATOM 35 NH2 ARG A 2 -11.559 4.615 -5.486 1.00 4.44 N ATOM 0 H ARG A 2 -11.752 0.686 -1.153 1.00 0.54 H new ATOM 0 HA ARG A 2 -10.290 -1.704 -1.089 1.00 0.51 H new ATOM 0 HB2 ARG A 2 -10.457 -1.323 -3.688 1.00 0.59 H new ATOM 0 HB3 ARG A 2 -11.894 -1.664 -2.744 1.00 0.59 H new ATOM 0 HG2 ARG A 2 -12.495 0.099 -4.210 1.00 1.27 H new ATOM 0 HG3 ARG A 2 -12.311 0.843 -2.634 1.00 1.27 H new ATOM 0 HD2 ARG A 2 -9.941 1.486 -3.317 1.00 2.13 H new ATOM 0 HD3 ARG A 2 -10.320 0.919 -4.932 1.00 2.13 H new ATOM 0 HE ARG A 2 -12.176 2.923 -3.783 1.00 2.80 H new ATOM 0 HH11 ARG A 2 -9.455 2.210 -5.925 1.00 4.17 H new ATOM 0 HH12 ARG A 2 -9.594 3.740 -6.797 1.00 4.17 H new ATOM 0 HH21 ARG A 2 -12.354 4.873 -4.902 1.00 4.44 H new ATOM 0 HH22 ARG A 2 -11.237 5.249 -6.218 1.00 4.44 H new ATOM 49 N TRP A 3 -8.542 0.892 -1.926 1.00 0.34 N ATOM 50 CA TRP A 3 -7.213 1.379 -2.291 1.00 0.29 C ATOM 51 C TRP A 3 -6.164 1.028 -1.237 1.00 0.22 C ATOM 52 O TRP A 3 -4.998 0.805 -1.566 1.00 0.20 O ATOM 53 CB TRP A 3 -7.244 2.893 -2.541 1.00 0.42 C ATOM 54 CG TRP A 3 -7.813 3.693 -1.405 1.00 0.53 C ATOM 55 CD1 TRP A 3 -9.134 3.869 -1.102 1.00 0.60 C ATOM 56 CD2 TRP A 3 -7.077 4.438 -0.428 1.00 0.65 C ATOM 57 NE1 TRP A 3 -9.260 4.660 0.014 1.00 0.75 N ATOM 58 CE2 TRP A 3 -8.012 5.027 0.443 1.00 0.79 C ATOM 59 CE3 TRP A 3 -5.716 4.658 -0.199 1.00 0.67 C ATOM 60 CZ2 TRP A 3 -7.630 5.823 1.520 1.00 0.95 C ATOM 61 CZ3 TRP A 3 -5.338 5.447 0.869 1.00 0.83 C ATOM 62 CH2 TRP A 3 -6.291 6.020 1.717 1.00 0.96 C ATOM 0 H TRP A 3 -9.201 1.628 -1.672 1.00 0.34 H new ATOM 0 HA TRP A 3 -6.924 0.876 -3.214 1.00 0.29 H new ATOM 0 HB2 TRP A 3 -6.229 3.238 -2.741 1.00 0.42 H new ATOM 0 HB3 TRP A 3 -7.830 3.090 -3.439 1.00 0.42 H new ATOM 0 HD1 TRP A 3 -9.958 3.448 -1.659 1.00 0.60 H new ATOM 0 HE1 TRP A 3 -10.140 4.930 0.452 1.00 0.75 H new ATOM 0 HE3 TRP A 3 -4.972 4.218 -0.847 1.00 0.67 H new ATOM 0 HZ2 TRP A 3 -8.364 6.268 2.175 1.00 0.95 H new ATOM 0 HZ3 TRP A 3 -4.289 5.625 1.053 1.00 0.83 H new ATOM 0 HH2 TRP A 3 -5.963 6.631 2.545 1.00 0.96 H new ATOM 73 N ARG A 4 -6.586 0.965 0.024 1.00 0.25 N ATOM 74 CA ARG A 4 -5.689 0.616 1.132 1.00 0.26 C ATOM 75 C ARG A 4 -5.054 -0.756 0.928 1.00 0.20 C ATOM 76 O ARG A 4 -3.957 -1.028 1.429 1.00 0.22 O ATOM 77 CB ARG A 4 -6.432 0.669 2.465 1.00 0.39 C ATOM 78 CG ARG A 4 -6.695 2.088 2.954 1.00 0.93 C ATOM 79 CD ARG A 4 -5.402 2.778 3.376 1.00 0.78 C ATOM 80 NE ARG A 4 -4.768 2.118 4.525 1.00 0.93 N ATOM 81 CZ ARG A 4 -3.716 2.612 5.178 1.00 1.11 C ATOM 82 NH1 ARG A 4 -3.212 3.789 4.831 1.00 1.09 N ATOM 83 NH2 ARG A 4 -3.175 1.936 6.190 1.00 1.91 N ATOM 0 H ARG A 4 -7.548 1.151 0.308 1.00 0.25 H new ATOM 0 HA ARG A 4 -4.887 1.354 1.150 1.00 0.26 H new ATOM 0 HB2 ARG A 4 -7.383 0.145 2.364 1.00 0.39 H new ATOM 0 HB3 ARG A 4 -5.852 0.135 3.218 1.00 0.39 H new ATOM 0 HG2 ARG A 4 -7.176 2.664 2.163 1.00 0.93 H new ATOM 0 HG3 ARG A 4 -7.387 2.062 3.796 1.00 0.93 H new ATOM 0 HD2 ARG A 4 -4.707 2.788 2.536 1.00 0.78 H new ATOM 0 HD3 ARG A 4 -5.613 3.817 3.627 1.00 0.78 H new ATOM 0 HE ARG A 4 -5.156 1.229 4.842 1.00 0.93 H new ATOM 0 HH11 ARG A 4 -3.629 4.316 4.064 1.00 1.09 H new ATOM 0 HH12 ARG A 4 -2.407 4.167 5.331 1.00 1.09 H new ATOM 0 HH21 ARG A 4 -3.566 1.036 6.469 1.00 1.91 H new ATOM 0 HH22 ARG A 4 -2.370 2.318 6.686 1.00 1.91 H new ATOM 97 N ARG A 5 -5.762 -1.623 0.218 1.00 0.22 N ATOM 98 CA ARG A 5 -5.261 -2.952 -0.108 1.00 0.29 C ATOM 99 C ARG A 5 -3.920 -2.864 -0.842 1.00 0.25 C ATOM 100 O ARG A 5 -2.916 -3.411 -0.390 1.00 0.32 O ATOM 101 CB ARG A 5 -6.278 -3.694 -0.979 1.00 0.37 C ATOM 102 CG ARG A 5 -5.860 -5.110 -1.342 1.00 0.90 C ATOM 103 CD ARG A 5 -6.738 -5.696 -2.435 1.00 0.89 C ATOM 104 NE ARG A 5 -8.149 -5.780 -2.054 1.00 1.49 N ATOM 105 CZ ARG A 5 -8.958 -6.772 -2.436 1.00 1.77 C ATOM 106 NH1 ARG A 5 -8.484 -7.777 -3.166 1.00 1.45 N ATOM 107 NH2 ARG A 5 -10.238 -6.762 -2.092 1.00 2.70 N ATOM 0 H ARG A 5 -6.694 -1.427 -0.147 1.00 0.22 H new ATOM 0 HA ARG A 5 -5.112 -3.499 0.823 1.00 0.29 H new ATOM 0 HB2 ARG A 5 -7.233 -3.731 -0.455 1.00 0.37 H new ATOM 0 HB3 ARG A 5 -6.439 -3.127 -1.896 1.00 0.37 H new ATOM 0 HG2 ARG A 5 -4.821 -5.109 -1.672 1.00 0.90 H new ATOM 0 HG3 ARG A 5 -5.912 -5.743 -0.456 1.00 0.90 H new ATOM 0 HD2 ARG A 5 -6.646 -5.085 -3.333 1.00 0.89 H new ATOM 0 HD3 ARG A 5 -6.376 -6.692 -2.688 1.00 0.89 H new ATOM 0 HE ARG A 5 -8.535 -5.042 -1.465 1.00 1.49 H new ATOM 0 HH11 ARG A 5 -7.500 -7.792 -3.436 1.00 1.45 H new ATOM 0 HH12 ARG A 5 -9.104 -8.533 -3.456 1.00 1.45 H new ATOM 0 HH21 ARG A 5 -10.610 -5.994 -1.533 1.00 2.70 H new ATOM 0 HH22 ARG A 5 -10.851 -7.522 -2.386 1.00 2.70 H new ATOM 121 N TRP A 6 -3.914 -2.159 -1.969 1.00 0.21 N ATOM 122 CA TRP A 6 -2.709 -2.013 -2.786 1.00 0.27 C ATOM 123 C TRP A 6 -1.716 -1.076 -2.105 1.00 0.22 C ATOM 124 O TRP A 6 -0.501 -1.233 -2.232 1.00 0.26 O ATOM 125 CB TRP A 6 -3.070 -1.468 -4.168 1.00 0.34 C ATOM 126 CG TRP A 6 -4.331 -2.053 -4.712 1.00 0.35 C ATOM 127 CD1 TRP A 6 -4.594 -3.373 -4.930 1.00 0.43 C ATOM 128 CD2 TRP A 6 -5.505 -1.335 -5.116 1.00 0.34 C ATOM 129 NE1 TRP A 6 -5.862 -3.524 -5.422 1.00 0.49 N ATOM 130 CE2 TRP A 6 -6.441 -2.288 -5.553 1.00 0.43 C ATOM 131 CE3 TRP A 6 -5.856 0.020 -5.148 1.00 0.32 C ATOM 132 CZ2 TRP A 6 -7.706 -1.933 -6.015 1.00 0.48 C ATOM 133 CZ3 TRP A 6 -7.114 0.372 -5.608 1.00 0.37 C ATOM 134 CH2 TRP A 6 -8.025 -0.602 -6.036 1.00 0.44 C ATOM 0 H TRP A 6 -4.733 -1.677 -2.340 1.00 0.21 H new ATOM 0 HA TRP A 6 -2.248 -2.994 -2.900 1.00 0.27 H new ATOM 0 HB2 TRP A 6 -3.174 -0.384 -4.110 1.00 0.34 H new ATOM 0 HB3 TRP A 6 -2.252 -1.674 -4.859 1.00 0.34 H new ATOM 0 HD1 TRP A 6 -3.903 -4.181 -4.742 1.00 0.43 H new ATOM 0 HE1 TRP A 6 -6.305 -4.413 -5.654 1.00 0.49 H new ATOM 0 HE3 TRP A 6 -5.159 0.777 -4.820 1.00 0.32 H new ATOM 0 HZ2 TRP A 6 -8.411 -2.682 -6.345 1.00 0.48 H new ATOM 0 HZ3 TRP A 6 -7.397 1.414 -5.637 1.00 0.37 H new ATOM 0 HH2 TRP A 6 -8.999 -0.297 -6.390 1.00 0.44 H new ATOM 145 N TRP A 7 -2.267 -0.110 -1.374 1.00 0.17 N ATOM 146 CA TRP A 7 -1.493 0.878 -0.621 1.00 0.18 C ATOM 147 C TRP A 7 -0.417 0.222 0.245 1.00 0.16 C ATOM 148 O TRP A 7 0.763 0.564 0.153 1.00 0.19 O ATOM 149 CB TRP A 7 -2.468 1.670 0.251 1.00 0.20 C ATOM 150 CG TRP A 7 -1.845 2.715 1.124 1.00 0.34 C ATOM 151 CD1 TRP A 7 -1.297 2.532 2.358 1.00 0.44 C ATOM 152 CD2 TRP A 7 -1.742 4.113 0.842 1.00 0.51 C ATOM 153 NE1 TRP A 7 -0.856 3.728 2.861 1.00 0.62 N ATOM 154 CE2 TRP A 7 -1.117 4.714 1.950 1.00 0.65 C ATOM 155 CE3 TRP A 7 -2.113 4.914 -0.239 1.00 0.62 C ATOM 156 CZ2 TRP A 7 -0.860 6.077 2.009 1.00 0.85 C ATOM 157 CZ3 TRP A 7 -1.856 6.270 -0.181 1.00 0.81 C ATOM 158 CH2 TRP A 7 -1.235 6.841 0.939 1.00 0.91 C ATOM 0 H TRP A 7 -3.276 0.012 -1.286 1.00 0.17 H new ATOM 0 HA TRP A 7 -0.974 1.535 -1.319 1.00 0.18 H new ATOM 0 HB2 TRP A 7 -3.200 2.152 -0.397 1.00 0.20 H new ATOM 0 HB3 TRP A 7 -3.014 0.970 0.884 1.00 0.20 H new ATOM 0 HD1 TRP A 7 -1.221 1.582 2.866 1.00 0.44 H new ATOM 0 HE1 TRP A 7 -0.407 3.861 3.767 1.00 0.62 H new ATOM 0 HE3 TRP A 7 -2.592 4.482 -1.105 1.00 0.62 H new ATOM 0 HZ2 TRP A 7 -0.381 6.518 2.870 1.00 0.85 H new ATOM 0 HZ3 TRP A 7 -2.138 6.900 -1.011 1.00 0.81 H new ATOM 0 HH2 TRP A 7 -1.049 7.905 0.957 1.00 0.91 H new ATOM 169 N ARG A 8 -0.831 -0.726 1.071 1.00 0.16 N ATOM 170 CA ARG A 8 0.080 -1.367 2.012 1.00 0.22 C ATOM 171 C ARG A 8 1.124 -2.213 1.283 1.00 0.20 C ATOM 172 O ARG A 8 2.253 -2.351 1.753 1.00 0.23 O ATOM 173 CB ARG A 8 -0.701 -2.218 3.017 1.00 0.36 C ATOM 174 CG ARG A 8 -1.466 -3.371 2.391 1.00 0.93 C ATOM 175 CD ARG A 8 -2.374 -4.048 3.405 1.00 1.11 C ATOM 176 NE ARG A 8 -3.466 -3.172 3.836 1.00 1.71 N ATOM 177 CZ ARG A 8 -4.326 -3.478 4.807 1.00 2.38 C ATOM 178 NH1 ARG A 8 -4.195 -4.614 5.484 1.00 2.43 N ATOM 179 NH2 ARG A 8 -5.315 -2.646 5.109 1.00 3.45 N ATOM 0 H ARG A 8 -1.791 -1.070 1.111 1.00 0.16 H new ATOM 0 HA ARG A 8 0.608 -0.584 2.556 1.00 0.22 H new ATOM 0 HB2 ARG A 8 -0.007 -2.616 3.757 1.00 0.36 H new ATOM 0 HB3 ARG A 8 -1.403 -1.578 3.551 1.00 0.36 H new ATOM 0 HG2 ARG A 8 -2.061 -3.004 1.555 1.00 0.93 H new ATOM 0 HG3 ARG A 8 -0.763 -4.099 1.986 1.00 0.93 H new ATOM 0 HD2 ARG A 8 -2.789 -4.957 2.970 1.00 1.11 H new ATOM 0 HD3 ARG A 8 -1.787 -4.349 4.273 1.00 1.11 H new ATOM 0 HE ARG A 8 -3.575 -2.274 3.365 1.00 1.71 H new ATOM 0 HH11 ARG A 8 -3.434 -5.256 5.261 1.00 2.43 H new ATOM 0 HH12 ARG A 8 -4.855 -4.844 6.226 1.00 2.43 H new ATOM 0 HH21 ARG A 8 -5.418 -1.770 4.597 1.00 3.45 H new ATOM 0 HH22 ARG A 8 -5.972 -2.883 5.853 1.00 3.45 H new ATOM 193 N ARG A 9 0.747 -2.770 0.133 1.00 0.21 N ATOM 194 CA ARG A 9 1.677 -3.556 -0.671 1.00 0.25 C ATOM 195 C ARG A 9 2.755 -2.659 -1.259 1.00 0.21 C ATOM 196 O ARG A 9 3.931 -3.023 -1.292 1.00 0.26 O ATOM 197 CB ARG A 9 0.948 -4.295 -1.791 1.00 0.33 C ATOM 198 CG ARG A 9 0.266 -5.573 -1.340 1.00 1.21 C ATOM 199 CD ARG A 9 -0.344 -6.320 -2.518 1.00 1.46 C ATOM 200 NE ARG A 9 0.631 -6.555 -3.588 1.00 2.08 N ATOM 201 CZ ARG A 9 0.641 -7.631 -4.379 1.00 2.69 C ATOM 202 NH1 ARG A 9 -0.218 -8.626 -4.184 1.00 2.94 N ATOM 203 NH2 ARG A 9 1.534 -7.716 -5.355 1.00 3.48 N ATOM 0 H ARG A 9 -0.191 -2.691 -0.260 1.00 0.21 H new ATOM 0 HA ARG A 9 2.142 -4.295 -0.019 1.00 0.25 H new ATOM 0 HB2 ARG A 9 0.202 -3.630 -2.226 1.00 0.33 H new ATOM 0 HB3 ARG A 9 1.661 -4.534 -2.580 1.00 0.33 H new ATOM 0 HG2 ARG A 9 0.988 -6.214 -0.835 1.00 1.21 H new ATOM 0 HG3 ARG A 9 -0.512 -5.336 -0.615 1.00 1.21 H new ATOM 0 HD2 ARG A 9 -0.741 -7.275 -2.174 1.00 1.46 H new ATOM 0 HD3 ARG A 9 -1.184 -5.749 -2.913 1.00 1.46 H new ATOM 0 HE ARG A 9 1.351 -5.848 -3.738 1.00 2.08 H new ATOM 0 HH11 ARG A 9 -0.895 -8.573 -3.423 1.00 2.94 H new ATOM 0 HH12 ARG A 9 -0.200 -9.442 -4.795 1.00 2.94 H new ATOM 0 HH21 ARG A 9 2.207 -6.963 -5.498 1.00 3.48 H new ATOM 0 HH22 ARG A 9 1.548 -8.535 -5.963 1.00 3.48 H new ATOM 217 N TRP A 10 2.338 -1.488 -1.723 1.00 0.18 N ATOM 218 CA TRP A 10 3.261 -0.487 -2.243 1.00 0.18 C ATOM 219 C TRP A 10 4.237 -0.031 -1.162 1.00 0.15 C ATOM 220 O TRP A 10 5.446 0.059 -1.397 1.00 0.15 O ATOM 221 CB TRP A 10 2.476 0.712 -2.793 1.00 0.24 C ATOM 222 CG TRP A 10 3.226 2.013 -2.725 1.00 0.27 C ATOM 223 CD1 TRP A 10 3.069 2.995 -1.788 1.00 0.32 C ATOM 224 CD2 TRP A 10 4.256 2.467 -3.611 1.00 0.33 C ATOM 225 NE1 TRP A 10 3.933 4.032 -2.040 1.00 0.39 N ATOM 226 CE2 TRP A 10 4.671 3.733 -3.154 1.00 0.39 C ATOM 227 CE3 TRP A 10 4.864 1.930 -4.746 1.00 0.39 C ATOM 228 CZ2 TRP A 10 5.670 4.463 -3.792 1.00 0.48 C ATOM 229 CZ3 TRP A 10 5.853 2.659 -5.381 1.00 0.49 C ATOM 230 CH2 TRP A 10 6.248 3.913 -4.903 1.00 0.53 C ATOM 0 H TRP A 10 1.358 -1.206 -1.750 1.00 0.18 H new ATOM 0 HA TRP A 10 3.838 -0.936 -3.051 1.00 0.18 H new ATOM 0 HB2 TRP A 10 2.207 0.513 -3.830 1.00 0.24 H new ATOM 0 HB3 TRP A 10 1.545 0.811 -2.235 1.00 0.24 H new ATOM 0 HD1 TRP A 10 2.367 2.961 -0.968 1.00 0.32 H new ATOM 0 HE1 TRP A 10 4.012 4.886 -1.488 1.00 0.39 H new ATOM 0 HE3 TRP A 10 4.568 0.962 -5.122 1.00 0.39 H new ATOM 0 HZ2 TRP A 10 5.978 5.430 -3.423 1.00 0.48 H new ATOM 0 HZ3 TRP A 10 6.329 2.253 -6.261 1.00 0.49 H new ATOM 0 HH2 TRP A 10 7.024 4.457 -5.421 1.00 0.53 H new ATOM 241 N TRP A 11 3.690 0.256 0.014 1.00 0.16 N ATOM 242 CA TRP A 11 4.465 0.740 1.144 1.00 0.17 C ATOM 243 C TRP A 11 5.627 -0.199 1.436 1.00 0.14 C ATOM 244 O TRP A 11 6.789 0.193 1.327 1.00 0.18 O ATOM 245 CB TRP A 11 3.555 0.863 2.375 1.00 0.23 C ATOM 246 CG TRP A 11 4.006 1.883 3.385 1.00 0.36 C ATOM 247 CD1 TRP A 11 3.341 3.018 3.751 1.00 0.48 C ATOM 248 CD2 TRP A 11 5.215 1.862 4.147 1.00 0.43 C ATOM 249 NE1 TRP A 11 4.065 3.702 4.701 1.00 0.61 N ATOM 250 CE2 TRP A 11 5.222 3.010 4.961 1.00 0.58 C ATOM 251 CE3 TRP A 11 6.288 0.981 4.219 1.00 0.44 C ATOM 252 CZ2 TRP A 11 6.270 3.290 5.838 1.00 0.71 C ATOM 253 CZ3 TRP A 11 7.325 1.257 5.083 1.00 0.57 C ATOM 254 CH2 TRP A 11 7.312 2.400 5.885 1.00 0.69 C ATOM 0 H TRP A 11 2.693 0.158 0.208 1.00 0.16 H new ATOM 0 HA TRP A 11 4.874 1.721 0.901 1.00 0.17 H new ATOM 0 HB2 TRP A 11 2.549 1.119 2.043 1.00 0.23 H new ATOM 0 HB3 TRP A 11 3.492 -0.110 2.863 1.00 0.23 H new ATOM 0 HD1 TRP A 11 2.387 3.333 3.354 1.00 0.48 H new ATOM 0 HE1 TRP A 11 3.787 4.580 5.140 1.00 0.61 H new ATOM 0 HE3 TRP A 11 6.308 0.092 3.606 1.00 0.44 H new ATOM 0 HZ2 TRP A 11 6.261 4.175 6.457 1.00 0.71 H new ATOM 0 HZ3 TRP A 11 8.162 0.578 5.141 1.00 0.57 H new ATOM 0 HH2 TRP A 11 8.138 2.587 6.555 1.00 0.69 H new ATOM 265 N ARG A 12 5.309 -1.441 1.772 1.00 0.16 N ATOM 266 CA ARG A 12 6.321 -2.399 2.185 1.00 0.22 C ATOM 267 C ARG A 12 7.305 -2.698 1.051 1.00 0.21 C ATOM 268 O ARG A 12 8.461 -3.033 1.299 1.00 0.27 O ATOM 269 CB ARG A 12 5.667 -3.689 2.684 1.00 0.33 C ATOM 270 CG ARG A 12 6.651 -4.650 3.329 1.00 1.49 C ATOM 271 CD ARG A 12 7.263 -4.056 4.591 1.00 1.87 C ATOM 272 NE ARG A 12 6.326 -4.056 5.721 1.00 2.29 N ATOM 273 CZ ARG A 12 6.459 -3.293 6.815 1.00 2.74 C ATOM 274 NH1 ARG A 12 7.400 -2.360 6.887 1.00 3.00 N ATOM 275 NH2 ARG A 12 5.620 -3.445 7.835 1.00 3.27 N ATOM 0 H ARG A 12 4.357 -1.808 1.766 1.00 0.16 H new ATOM 0 HA ARG A 12 6.885 -1.954 3.005 1.00 0.22 H new ATOM 0 HB2 ARG A 12 4.889 -3.438 3.405 1.00 0.33 H new ATOM 0 HB3 ARG A 12 5.178 -4.188 1.847 1.00 0.33 H new ATOM 0 HG2 ARG A 12 6.143 -5.583 3.574 1.00 1.49 H new ATOM 0 HG3 ARG A 12 7.442 -4.894 2.620 1.00 1.49 H new ATOM 0 HD2 ARG A 12 8.154 -4.623 4.861 1.00 1.87 H new ATOM 0 HD3 ARG A 12 7.585 -3.034 4.389 1.00 1.87 H new ATOM 0 HE ARG A 12 5.520 -4.678 5.670 1.00 2.29 H new ATOM 0 HH11 ARG A 12 8.036 -2.215 6.102 1.00 3.00 H new ATOM 0 HH12 ARG A 12 7.488 -1.788 7.727 1.00 3.00 H new ATOM 0 HH21 ARG A 12 4.876 -4.141 7.784 1.00 3.27 H new ATOM 0 HH22 ARG A 12 5.720 -2.865 8.668 1.00 3.27 H new ATOM 289 N ARG A 13 6.840 -2.601 -0.187 1.00 0.18 N ATOM 290 CA ARG A 13 7.672 -2.882 -1.333 1.00 0.22 C ATOM 291 C ARG A 13 8.712 -1.783 -1.560 1.00 0.21 C ATOM 292 O ARG A 13 9.914 -2.036 -1.499 1.00 0.25 O ATOM 293 CB ARG A 13 6.785 -3.041 -2.563 1.00 0.28 C ATOM 294 CG ARG A 13 7.553 -3.142 -3.855 1.00 0.93 C ATOM 295 CD ARG A 13 8.430 -4.385 -3.891 1.00 1.38 C ATOM 296 NE ARG A 13 9.292 -4.410 -5.067 1.00 1.86 N ATOM 297 CZ ARG A 13 10.590 -4.699 -5.029 1.00 2.76 C ATOM 298 NH1 ARG A 13 11.173 -5.030 -3.884 1.00 3.47 N ATOM 299 NH2 ARG A 13 11.303 -4.662 -6.142 1.00 3.35 N ATOM 0 H ARG A 13 5.885 -2.328 -0.417 1.00 0.18 H new ATOM 0 HA ARG A 13 8.219 -3.807 -1.149 1.00 0.22 H new ATOM 0 HB2 ARG A 13 6.172 -3.934 -2.445 1.00 0.28 H new ATOM 0 HB3 ARG A 13 6.104 -2.192 -2.621 1.00 0.28 H new ATOM 0 HG2 ARG A 13 6.856 -3.164 -4.692 1.00 0.93 H new ATOM 0 HG3 ARG A 13 8.174 -2.255 -3.980 1.00 0.93 H new ATOM 0 HD2 ARG A 13 9.043 -4.422 -2.991 1.00 1.38 H new ATOM 0 HD3 ARG A 13 7.800 -5.274 -3.884 1.00 1.38 H new ATOM 0 HE ARG A 13 8.875 -4.193 -5.972 1.00 1.86 H new ATOM 0 HH11 ARG A 13 10.625 -5.064 -3.024 1.00 3.47 H new ATOM 0 HH12 ARG A 13 12.169 -5.250 -3.864 1.00 3.47 H new ATOM 0 HH21 ARG A 13 10.857 -4.413 -7.025 1.00 3.35 H new ATOM 0 HH22 ARG A 13 12.299 -4.883 -6.118 1.00 3.35 H new ATOM 313 N TRP A 14 8.247 -0.567 -1.833 1.00 0.20 N ATOM 314 CA TRP A 14 9.146 0.534 -2.163 1.00 0.24 C ATOM 315 C TRP A 14 9.861 1.046 -0.922 1.00 0.21 C ATOM 316 O TRP A 14 11.090 1.106 -0.874 1.00 0.27 O ATOM 317 CB TRP A 14 8.370 1.676 -2.829 1.00 0.31 C ATOM 318 CG TRP A 14 9.249 2.726 -3.455 1.00 0.42 C ATOM 319 CD1 TRP A 14 9.670 2.773 -4.755 1.00 0.54 C ATOM 320 CD2 TRP A 14 9.811 3.882 -2.813 1.00 0.48 C ATOM 321 NE1 TRP A 14 10.461 3.877 -4.957 1.00 0.64 N ATOM 322 CE2 TRP A 14 10.561 4.576 -3.780 1.00 0.60 C ATOM 323 CE3 TRP A 14 9.753 4.396 -1.517 1.00 0.49 C ATOM 324 CZ2 TRP A 14 11.247 5.754 -3.490 1.00 0.70 C ATOM 325 CZ3 TRP A 14 10.430 5.565 -1.228 1.00 0.62 C ATOM 326 CH2 TRP A 14 11.169 6.234 -2.214 1.00 0.71 C ATOM 0 H TRP A 14 7.257 -0.320 -1.832 1.00 0.20 H new ATOM 0 HA TRP A 14 9.895 0.159 -2.861 1.00 0.24 H new ATOM 0 HB2 TRP A 14 7.716 1.260 -3.595 1.00 0.31 H new ATOM 0 HB3 TRP A 14 7.729 2.149 -2.085 1.00 0.31 H new ATOM 0 HD1 TRP A 14 9.417 2.047 -5.513 1.00 0.54 H new ATOM 0 HE1 TRP A 14 10.903 4.136 -5.839 1.00 0.64 H new ATOM 0 HE3 TRP A 14 9.187 3.887 -0.751 1.00 0.49 H new ATOM 0 HZ2 TRP A 14 11.820 6.269 -4.247 1.00 0.70 H new ATOM 0 HZ3 TRP A 14 10.389 5.970 -0.228 1.00 0.62 H new ATOM 0 HH2 TRP A 14 11.687 7.147 -1.959 1.00 0.71 H new ATOM 337 N ARG A 15 9.078 1.436 0.074 1.00 0.20 N ATOM 338 CA ARG A 15 9.617 2.044 1.282 1.00 0.22 C ATOM 339 C ARG A 15 10.300 1.006 2.163 1.00 0.26 C ATOM 340 O ARG A 15 11.365 1.266 2.732 1.00 0.44 O ATOM 341 CB ARG A 15 8.510 2.761 2.070 1.00 0.41 C ATOM 342 CG ARG A 15 7.990 4.031 1.411 1.00 0.57 C ATOM 343 CD ARG A 15 6.981 3.737 0.304 1.00 0.40 C ATOM 344 NE ARG A 15 6.667 4.932 -0.490 1.00 0.46 N ATOM 345 CZ ARG A 15 5.991 5.986 -0.027 1.00 0.82 C ATOM 346 NH1 ARG A 15 5.507 5.987 1.212 1.00 1.35 N ATOM 347 NH2 ARG A 15 5.794 7.038 -0.813 1.00 0.88 N ATOM 0 H ARG A 15 8.062 1.341 0.069 1.00 0.20 H new ATOM 0 HA ARG A 15 10.363 2.778 0.978 1.00 0.22 H new ATOM 0 HB2 ARG A 15 7.677 2.072 2.211 1.00 0.41 H new ATOM 0 HB3 ARG A 15 8.889 3.010 3.061 1.00 0.41 H new ATOM 0 HG2 ARG A 15 7.524 4.665 2.166 1.00 0.57 H new ATOM 0 HG3 ARG A 15 8.828 4.592 0.997 1.00 0.57 H new ATOM 0 HD2 ARG A 15 7.378 2.961 -0.351 1.00 0.40 H new ATOM 0 HD3 ARG A 15 6.065 3.344 0.744 1.00 0.40 H new ATOM 0 HE ARG A 15 6.986 4.958 -1.458 1.00 0.46 H new ATOM 0 HH11 ARG A 15 5.651 5.178 1.817 1.00 1.35 H new ATOM 0 HH12 ARG A 15 4.992 6.797 1.558 1.00 1.35 H new ATOM 0 HH21 ARG A 15 6.158 7.038 -1.766 1.00 0.88 H new ATOM 0 HH22 ARG A 15 5.278 7.846 -0.464 1.00 0.88 H new ATOM 361 N ARG A 16 9.674 -0.166 2.244 1.00 0.40 N ATOM 362 CA ARG A 16 10.127 -1.272 3.089 1.00 0.55 C ATOM 363 C ARG A 16 10.038 -0.920 4.568 1.00 1.46 C ATOM 364 O ARG A 16 10.952 -0.249 5.092 1.00 2.20 O ATOM 365 CB ARG A 16 11.548 -1.736 2.740 1.00 1.14 C ATOM 366 CG ARG A 16 11.991 -2.920 3.585 1.00 2.07 C ATOM 367 CD ARG A 16 13.416 -3.354 3.300 1.00 2.76 C ATOM 368 NE ARG A 16 13.815 -4.422 4.218 1.00 3.02 N ATOM 369 CZ ARG A 16 14.532 -5.489 3.875 1.00 3.81 C ATOM 370 NH1 ARG A 16 15.032 -5.605 2.645 1.00 4.43 N ATOM 371 NH2 ARG A 16 14.770 -6.433 4.775 1.00 4.37 N ATOM 372 OXT ARG A 16 9.060 -1.339 5.207 1.00 2.24 O ATOM 0 H ARG A 16 8.826 -0.378 1.718 1.00 0.40 H new ATOM 0 HA ARG A 16 9.450 -2.102 2.887 1.00 0.55 H new ATOM 0 HB2 ARG A 16 11.590 -2.009 1.686 1.00 1.14 H new ATOM 0 HB3 ARG A 16 12.244 -0.909 2.884 1.00 1.14 H new ATOM 0 HG2 ARG A 16 11.901 -2.660 4.640 1.00 2.07 H new ATOM 0 HG3 ARG A 16 11.319 -3.759 3.405 1.00 2.07 H new ATOM 0 HD2 ARG A 16 13.499 -3.701 2.270 1.00 2.76 H new ATOM 0 HD3 ARG A 16 14.090 -2.504 3.405 1.00 2.76 H new ATOM 0 HE ARG A 16 13.522 -4.342 5.192 1.00 3.02 H new ATOM 0 HH11 ARG A 16 14.866 -4.871 1.956 1.00 4.43 H new ATOM 0 HH12 ARG A 16 15.580 -6.427 2.393 1.00 4.43 H new ATOM 0 HH21 ARG A 16 14.404 -6.338 5.722 1.00 4.37 H new ATOM 0 HH22 ARG A 16 15.319 -7.254 4.520 1.00 4.37 H new TER 386 ARG A 16