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+ 164:sc= -0.0803 (180deg=-0.586) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -12.735 0.805 1.431 1.00 0.94 N ATOM 2 CA ARG A 1 -11.309 1.107 1.566 1.00 0.72 C ATOM 3 C ARG A 1 -10.450 0.196 0.682 1.00 0.60 C ATOM 4 O ARG A 1 -9.354 -0.212 1.071 1.00 0.64 O ATOM 5 CB ARG A 1 -10.899 0.951 3.027 1.00 1.24 C ATOM 6 CG ARG A 1 -11.176 -0.441 3.577 1.00 1.81 C ATOM 7 CD ARG A 1 -10.818 -0.560 5.045 1.00 2.42 C ATOM 8 NE ARG A 1 -11.088 -1.905 5.541 1.00 3.29 N ATOM 9 CZ ARG A 1 -10.790 -2.336 6.760 1.00 4.10 C ATOM 10 NH1 ARG A 1 -10.259 -1.512 7.656 1.00 4.22 N ATOM 11 NH2 ARG A 1 -11.046 -3.598 7.084 1.00 5.01 N ATOM 0 H1 ARG A 1 -13.257 1.235 2.221 1.00 0.94 H new ATOM 0 H2 ARG A 1 -13.088 1.190 0.532 1.00 0.94 H new ATOM 0 H3 ARG A 1 -12.874 -0.226 1.444 1.00 0.94 H new ATOM 0 HA ARG A 1 -11.144 2.133 1.238 1.00 0.72 H new ATOM 0 HB2 ARG A 1 -9.836 1.170 3.126 1.00 1.24 H new ATOM 0 HB3 ARG A 1 -11.433 1.686 3.629 1.00 1.24 H new ATOM 0 HG2 ARG A 1 -12.231 -0.680 3.442 1.00 1.81 H new ATOM 0 HG3 ARG A 1 -10.608 -1.175 3.006 1.00 1.81 H new ATOM 0 HD2 ARG A 1 -9.764 -0.321 5.187 1.00 2.42 H new ATOM 0 HD3 ARG A 1 -11.390 0.166 5.623 1.00 2.42 H new ATOM 0 HE ARG A 1 -11.539 -2.562 4.904 1.00 3.29 H new ATOM 0 HH11 ARG A 1 -10.077 -0.539 7.409 1.00 4.22 H new ATOM 0 HH12 ARG A 1 -10.033 -1.852 8.591 1.00 4.22 H new ATOM 0 HH21 ARG A 1 -11.467 -4.225 6.399 1.00 5.01 H new ATOM 0 HH22 ARG A 1 -10.821 -3.940 8.018 1.00 5.01 H new ATOM 25 N ARG A 2 -10.942 -0.077 -0.523 1.00 0.54 N ATOM 26 CA ARG A 2 -10.262 -0.960 -1.481 1.00 0.51 C ATOM 27 C ARG A 2 -8.817 -0.534 -1.749 1.00 0.39 C ATOM 28 O ARG A 2 -7.955 -1.363 -2.042 1.00 0.41 O ATOM 29 CB ARG A 2 -11.058 -1.038 -2.801 1.00 0.59 C ATOM 30 CG ARG A 2 -11.733 0.271 -3.230 1.00 1.27 C ATOM 31 CD ARG A 2 -10.748 1.298 -3.773 1.00 2.13 C ATOM 32 NE ARG A 2 -11.394 2.588 -4.010 1.00 2.80 N ATOM 33 CZ ARG A 2 -10.752 3.715 -4.323 1.00 3.73 C ATOM 34 NH1 ARG A 2 -9.435 3.720 -4.478 1.00 4.17 N ATOM 35 NH2 ARG A 2 -11.442 4.836 -4.484 1.00 4.44 N ATOM 0 H ARG A 2 -11.823 0.305 -0.868 1.00 0.54 H new ATOM 0 HA ARG A 2 -10.221 -1.951 -1.028 1.00 0.51 H new ATOM 0 HB2 ARG A 2 -10.384 -1.359 -3.595 1.00 0.59 H new ATOM 0 HB3 ARG A 2 -11.823 -1.808 -2.701 1.00 0.59 H new ATOM 0 HG2 ARG A 2 -12.481 0.055 -3.993 1.00 1.27 H new ATOM 0 HG3 ARG A 2 -12.261 0.698 -2.377 1.00 1.27 H new ATOM 0 HD2 ARG A 2 -9.927 1.425 -3.067 1.00 2.13 H new ATOM 0 HD3 ARG A 2 -10.314 0.931 -4.703 1.00 2.13 H new ATOM 0 HE ARG A 2 -12.410 2.629 -3.930 1.00 2.80 H new ATOM 0 HH11 ARG A 2 -8.904 2.857 -4.358 1.00 4.17 H new ATOM 0 HH12 ARG A 2 -8.953 4.586 -4.717 1.00 4.17 H new ATOM 0 HH21 ARG A 2 -12.455 4.832 -4.368 1.00 4.44 H new ATOM 0 HH22 ARG A 2 -10.959 5.702 -4.723 1.00 4.44 H new ATOM 49 N TRP A 3 -8.567 0.761 -1.644 1.00 0.34 N ATOM 50 CA TRP A 3 -7.260 1.328 -1.957 1.00 0.29 C ATOM 51 C TRP A 3 -6.185 0.883 -0.964 1.00 0.22 C ATOM 52 O TRP A 3 -5.020 0.754 -1.328 1.00 0.20 O ATOM 53 CB TRP A 3 -7.342 2.859 -2.020 1.00 0.42 C ATOM 54 CG TRP A 3 -7.966 3.498 -0.808 1.00 0.53 C ATOM 55 CD1 TRP A 3 -9.296 3.565 -0.506 1.00 0.60 C ATOM 56 CD2 TRP A 3 -7.283 4.179 0.248 1.00 0.65 C ATOM 57 NE1 TRP A 3 -9.475 4.230 0.682 1.00 0.75 N ATOM 58 CE2 TRP A 3 -8.256 4.622 1.159 1.00 0.79 C ATOM 59 CE3 TRP A 3 -5.938 4.453 0.512 1.00 0.67 C ATOM 60 CZ2 TRP A 3 -7.927 5.326 2.315 1.00 0.95 C ATOM 61 CZ3 TRP A 3 -5.614 5.151 1.657 1.00 0.83 C ATOM 62 CH2 TRP A 3 -6.603 5.580 2.546 1.00 0.96 C ATOM 0 H TRP A 3 -9.258 1.448 -1.341 1.00 0.34 H new ATOM 0 HA TRP A 3 -6.966 0.949 -2.936 1.00 0.29 H new ATOM 0 HB2 TRP A 3 -6.337 3.260 -2.150 1.00 0.42 H new ATOM 0 HB3 TRP A 3 -7.915 3.144 -2.902 1.00 0.42 H new ATOM 0 HD1 TRP A 3 -10.090 3.155 -1.112 1.00 0.60 H new ATOM 0 HE1 TRP A 3 -10.372 4.403 1.135 1.00 0.75 H new ATOM 0 HE3 TRP A 3 -5.166 4.124 -0.168 1.00 0.67 H new ATOM 0 HZ2 TRP A 3 -8.689 5.659 3.004 1.00 0.95 H new ATOM 0 HZ3 TRP A 3 -4.578 5.370 1.870 1.00 0.83 H new ATOM 0 HH2 TRP A 3 -6.316 6.123 3.434 1.00 0.96 H new ATOM 73 N ARG A 4 -6.584 0.634 0.282 1.00 0.25 N ATOM 74 CA ARG A 4 -5.644 0.261 1.344 1.00 0.26 C ATOM 75 C ARG A 4 -4.851 -0.999 0.988 1.00 0.20 C ATOM 76 O ARG A 4 -3.708 -1.169 1.426 1.00 0.22 O ATOM 77 CB ARG A 4 -6.375 0.061 2.673 1.00 0.39 C ATOM 78 CG ARG A 4 -6.858 1.341 3.318 1.00 0.93 C ATOM 79 CD ARG A 4 -5.711 2.185 3.848 1.00 0.78 C ATOM 80 NE ARG A 4 -6.207 3.186 4.782 1.00 0.93 N ATOM 81 CZ ARG A 4 -5.432 4.038 5.455 1.00 1.11 C ATOM 82 NH1 ARG A 4 -4.121 4.040 5.261 1.00 1.09 N ATOM 83 NH2 ARG A 4 -5.972 4.889 6.317 1.00 1.91 N ATOM 0 H ARG A 4 -7.557 0.684 0.585 1.00 0.25 H new ATOM 0 HA ARG A 4 -4.937 1.084 1.448 1.00 0.26 H new ATOM 0 HB2 ARG A 4 -7.230 -0.594 2.508 1.00 0.39 H new ATOM 0 HB3 ARG A 4 -5.709 -0.452 3.367 1.00 0.39 H new ATOM 0 HG2 ARG A 4 -7.427 1.920 2.591 1.00 0.93 H new ATOM 0 HG3 ARG A 4 -7.537 1.100 4.136 1.00 0.93 H new ATOM 0 HD2 ARG A 4 -4.980 1.546 4.344 1.00 0.78 H new ATOM 0 HD3 ARG A 4 -5.198 2.674 3.020 1.00 0.78 H new ATOM 0 HE ARG A 4 -7.215 3.239 4.932 1.00 0.93 H new ATOM 0 HH11 ARG A 4 -3.703 3.389 4.596 1.00 1.09 H new ATOM 0 HH12 ARG A 4 -3.530 4.692 5.777 1.00 1.09 H new ATOM 0 HH21 ARG A 4 -6.981 4.893 6.466 1.00 1.91 H new ATOM 0 HH22 ARG A 4 -5.378 5.540 6.831 1.00 1.91 H new ATOM 97 N ARG A 5 -5.464 -1.878 0.208 1.00 0.22 N ATOM 98 CA ARG A 5 -4.804 -3.105 -0.232 1.00 0.29 C ATOM 99 C ARG A 5 -3.514 -2.803 -0.987 1.00 0.25 C ATOM 100 O ARG A 5 -2.435 -3.257 -0.605 1.00 0.32 O ATOM 101 CB ARG A 5 -5.734 -3.928 -1.125 1.00 0.37 C ATOM 102 CG ARG A 5 -6.875 -4.591 -0.372 1.00 0.90 C ATOM 103 CD ARG A 5 -7.703 -5.474 -1.288 1.00 0.89 C ATOM 104 NE ARG A 5 -8.684 -6.258 -0.544 1.00 1.49 N ATOM 105 CZ ARG A 5 -9.683 -6.932 -1.109 1.00 1.77 C ATOM 106 NH1 ARG A 5 -9.849 -6.904 -2.428 1.00 1.45 N ATOM 107 NH2 ARG A 5 -10.518 -7.632 -0.351 1.00 2.70 N ATOM 0 H ARG A 5 -6.418 -1.767 -0.135 1.00 0.22 H new ATOM 0 HA ARG A 5 -4.558 -3.679 0.661 1.00 0.29 H new ATOM 0 HB2 ARG A 5 -6.148 -3.280 -1.898 1.00 0.37 H new ATOM 0 HB3 ARG A 5 -5.150 -4.696 -1.632 1.00 0.37 H new ATOM 0 HG2 ARG A 5 -6.474 -5.188 0.447 1.00 0.90 H new ATOM 0 HG3 ARG A 5 -7.512 -3.827 0.073 1.00 0.90 H new ATOM 0 HD2 ARG A 5 -8.215 -4.855 -2.024 1.00 0.89 H new ATOM 0 HD3 ARG A 5 -7.044 -6.145 -1.839 1.00 0.89 H new ATOM 0 HE ARG A 5 -8.599 -6.291 0.472 1.00 1.49 H new ATOM 0 HH11 ARG A 5 -9.209 -6.364 -3.011 1.00 1.45 H new ATOM 0 HH12 ARG A 5 -10.616 -7.422 -2.857 1.00 1.45 H new ATOM 0 HH21 ARG A 5 -10.393 -7.652 0.661 1.00 2.70 H new ATOM 0 HH22 ARG A 5 -11.285 -8.150 -0.781 1.00 2.70 H new ATOM 121 N TRP A 6 -3.639 -2.029 -2.051 1.00 0.21 N ATOM 122 CA TRP A 6 -2.499 -1.688 -2.890 1.00 0.27 C ATOM 123 C TRP A 6 -1.602 -0.711 -2.145 1.00 0.22 C ATOM 124 O TRP A 6 -0.381 -0.718 -2.299 1.00 0.26 O ATOM 125 CB TRP A 6 -2.990 -1.085 -4.208 1.00 0.34 C ATOM 126 CG TRP A 6 -4.233 -1.749 -4.718 1.00 0.35 C ATOM 127 CD1 TRP A 6 -4.416 -3.084 -4.942 1.00 0.43 C ATOM 128 CD2 TRP A 6 -5.469 -1.111 -5.054 1.00 0.34 C ATOM 129 NE1 TRP A 6 -5.691 -3.314 -5.384 1.00 0.49 N ATOM 130 CE2 TRP A 6 -6.355 -2.121 -5.474 1.00 0.43 C ATOM 131 CE3 TRP A 6 -5.913 0.214 -5.047 1.00 0.32 C ATOM 132 CZ2 TRP A 6 -7.659 -1.846 -5.875 1.00 0.48 C ATOM 133 CZ3 TRP A 6 -7.207 0.487 -5.449 1.00 0.37 C ATOM 134 CH2 TRP A 6 -8.066 -0.539 -5.859 1.00 0.44 C ATOM 0 H TRP A 6 -4.523 -1.622 -2.357 1.00 0.21 H new ATOM 0 HA TRP A 6 -1.924 -2.585 -3.119 1.00 0.27 H new ATOM 0 HB2 TRP A 6 -3.182 -0.021 -4.067 1.00 0.34 H new ATOM 0 HB3 TRP A 6 -2.203 -1.170 -4.958 1.00 0.34 H new ATOM 0 HD1 TRP A 6 -3.665 -3.846 -4.792 1.00 0.43 H new ATOM 0 HE1 TRP A 6 -6.083 -4.228 -5.610 1.00 0.49 H new ATOM 0 HE3 TRP A 6 -5.256 1.011 -4.733 1.00 0.32 H new ATOM 0 HZ2 TRP A 6 -8.326 -2.636 -6.188 1.00 0.48 H new ATOM 0 HZ3 TRP A 6 -7.561 1.507 -5.447 1.00 0.37 H new ATOM 0 HH2 TRP A 6 -9.071 -0.295 -6.169 1.00 0.44 H new ATOM 145 N TRP A 7 -2.247 0.113 -1.328 1.00 0.17 N ATOM 146 CA TRP A 7 -1.582 1.062 -0.443 1.00 0.18 C ATOM 147 C TRP A 7 -0.474 0.390 0.366 1.00 0.16 C ATOM 148 O TRP A 7 0.677 0.820 0.322 1.00 0.19 O ATOM 149 CB TRP A 7 -2.645 1.675 0.477 1.00 0.20 C ATOM 150 CG TRP A 7 -2.133 2.533 1.590 1.00 0.34 C ATOM 151 CD1 TRP A 7 -1.738 2.117 2.828 1.00 0.44 C ATOM 152 CD2 TRP A 7 -1.999 3.955 1.582 1.00 0.51 C ATOM 153 NE1 TRP A 7 -1.364 3.194 3.589 1.00 0.62 N ATOM 154 CE2 TRP A 7 -1.512 4.334 2.843 1.00 0.65 C ATOM 155 CE3 TRP A 7 -2.237 4.944 0.629 1.00 0.62 C ATOM 156 CZ2 TRP A 7 -1.267 5.660 3.180 1.00 0.85 C ATOM 157 CZ3 TRP A 7 -1.992 6.261 0.963 1.00 0.81 C ATOM 158 CH2 TRP A 7 -1.511 6.608 2.229 1.00 0.91 C ATOM 0 H TRP A 7 -3.264 0.141 -1.261 1.00 0.17 H new ATOM 0 HA TRP A 7 -1.103 1.843 -1.033 1.00 0.18 H new ATOM 0 HB2 TRP A 7 -3.324 2.272 -0.132 1.00 0.20 H new ATOM 0 HB3 TRP A 7 -3.233 0.866 0.910 1.00 0.20 H new ATOM 0 HD1 TRP A 7 -1.722 1.089 3.160 1.00 0.44 H new ATOM 0 HE1 TRP A 7 -1.030 3.154 4.552 1.00 0.62 H new ATOM 0 HE3 TRP A 7 -2.606 4.685 -0.352 1.00 0.62 H new ATOM 0 HZ2 TRP A 7 -0.897 5.930 4.158 1.00 0.85 H new ATOM 0 HZ3 TRP A 7 -2.175 7.036 0.234 1.00 0.81 H new ATOM 0 HH2 TRP A 7 -1.329 7.647 2.459 1.00 0.91 H new ATOM 169 N ARG A 8 -0.814 -0.677 1.085 1.00 0.16 N ATOM 170 CA ARG A 8 0.165 -1.345 1.932 1.00 0.22 C ATOM 171 C ARG A 8 1.177 -2.125 1.094 1.00 0.20 C ATOM 172 O ARG A 8 2.335 -2.254 1.483 1.00 0.23 O ATOM 173 CB ARG A 8 -0.508 -2.272 2.951 1.00 0.36 C ATOM 174 CG ARG A 8 -1.228 -3.466 2.343 1.00 0.93 C ATOM 175 CD ARG A 8 -1.663 -4.452 3.421 1.00 1.11 C ATOM 176 NE ARG A 8 -2.620 -3.866 4.364 1.00 1.71 N ATOM 177 CZ ARG A 8 -2.800 -4.300 5.619 1.00 2.38 C ATOM 178 NH1 ARG A 8 -2.076 -5.305 6.096 1.00 2.43 N ATOM 179 NH2 ARG A 8 -3.698 -3.720 6.402 1.00 3.45 N ATOM 0 H ARG A 8 -1.746 -1.091 1.098 1.00 0.16 H new ATOM 0 HA ARG A 8 0.696 -0.568 2.482 1.00 0.22 H new ATOM 0 HB2 ARG A 8 0.249 -2.636 3.646 1.00 0.36 H new ATOM 0 HB3 ARG A 8 -1.223 -1.691 3.534 1.00 0.36 H new ATOM 0 HG2 ARG A 8 -2.100 -3.124 1.786 1.00 0.93 H new ATOM 0 HG3 ARG A 8 -0.571 -3.967 1.631 1.00 0.93 H new ATOM 0 HD2 ARG A 8 -2.111 -5.326 2.949 1.00 1.11 H new ATOM 0 HD3 ARG A 8 -0.786 -4.799 3.967 1.00 1.11 H new ATOM 0 HE ARG A 8 -3.184 -3.079 4.045 1.00 1.71 H new ATOM 0 HH11 ARG A 8 -1.375 -5.754 5.506 1.00 2.43 H new ATOM 0 HH12 ARG A 8 -2.220 -5.628 7.053 1.00 2.43 H new ATOM 0 HH21 ARG A 8 -4.254 -2.941 6.050 1.00 3.45 H new ATOM 0 HH22 ARG A 8 -3.833 -4.053 7.357 1.00 3.45 H new ATOM 193 N ARG A 9 0.736 -2.642 -0.051 1.00 0.21 N ATOM 194 CA ARG A 9 1.627 -3.384 -0.942 1.00 0.25 C ATOM 195 C ARG A 9 2.750 -2.491 -1.455 1.00 0.21 C ATOM 196 O ARG A 9 3.929 -2.829 -1.333 1.00 0.26 O ATOM 197 CB ARG A 9 0.855 -3.979 -2.113 1.00 0.33 C ATOM 198 CG ARG A 9 -0.009 -5.168 -1.738 1.00 1.21 C ATOM 199 CD ARG A 9 -0.769 -5.704 -2.943 1.00 1.46 C ATOM 200 NE ARG A 9 0.127 -6.074 -4.046 1.00 2.08 N ATOM 201 CZ ARG A 9 0.024 -7.206 -4.752 1.00 2.69 C ATOM 202 NH1 ARG A 9 -0.885 -8.117 -4.425 1.00 2.94 N ATOM 203 NH2 ARG A 9 0.864 -7.441 -5.756 1.00 3.48 N ATOM 0 H ARG A 9 -0.225 -2.562 -0.382 1.00 0.21 H new ATOM 0 HA ARG A 9 2.066 -4.199 -0.367 1.00 0.25 H new ATOM 0 HB2 ARG A 9 0.223 -3.206 -2.549 1.00 0.33 H new ATOM 0 HB3 ARG A 9 1.562 -4.285 -2.884 1.00 0.33 H new ATOM 0 HG2 ARG A 9 0.616 -5.957 -1.320 1.00 1.21 H new ATOM 0 HG3 ARG A 9 -0.715 -4.876 -0.961 1.00 1.21 H new ATOM 0 HD2 ARG A 9 -1.353 -6.575 -2.644 1.00 1.46 H new ATOM 0 HD3 ARG A 9 -1.476 -4.950 -3.289 1.00 1.46 H new ATOM 0 HE ARG A 9 0.876 -5.426 -4.290 1.00 2.08 H new ATOM 0 HH11 ARG A 9 -1.508 -7.955 -3.633 1.00 2.94 H new ATOM 0 HH12 ARG A 9 -0.961 -8.979 -4.965 1.00 2.94 H new ATOM 0 HH21 ARG A 9 1.586 -6.759 -5.987 1.00 3.48 H new ATOM 0 HH22 ARG A 9 0.786 -8.304 -6.295 1.00 3.48 H new ATOM 217 N TRP A 10 2.374 -1.349 -2.013 1.00 0.18 N ATOM 218 CA TRP A 10 3.334 -0.373 -2.502 1.00 0.18 C ATOM 219 C TRP A 10 4.223 0.124 -1.365 1.00 0.15 C ATOM 220 O TRP A 10 5.438 0.259 -1.521 1.00 0.15 O ATOM 221 CB TRP A 10 2.588 0.789 -3.168 1.00 0.24 C ATOM 222 CG TRP A 10 3.306 2.101 -3.092 1.00 0.27 C ATOM 223 CD1 TRP A 10 3.029 3.123 -2.234 1.00 0.32 C ATOM 224 CD2 TRP A 10 4.418 2.532 -3.888 1.00 0.33 C ATOM 225 NE1 TRP A 10 3.897 4.162 -2.440 1.00 0.39 N ATOM 226 CE2 TRP A 10 4.766 3.824 -3.446 1.00 0.39 C ATOM 227 CE3 TRP A 10 5.157 1.950 -4.919 1.00 0.39 C ATOM 228 CZ2 TRP A 10 5.816 4.542 -4.004 1.00 0.48 C ATOM 229 CZ3 TRP A 10 6.201 2.666 -5.474 1.00 0.49 C ATOM 230 CH2 TRP A 10 6.525 3.950 -5.013 1.00 0.53 C ATOM 0 H TRP A 10 1.400 -1.075 -2.139 1.00 0.18 H new ATOM 0 HA TRP A 10 3.980 -0.845 -3.242 1.00 0.18 H new ATOM 0 HB2 TRP A 10 2.414 0.542 -4.215 1.00 0.24 H new ATOM 0 HB3 TRP A 10 1.610 0.895 -2.699 1.00 0.24 H new ATOM 0 HD1 TRP A 10 2.239 3.115 -1.498 1.00 0.32 H new ATOM 0 HE1 TRP A 10 3.897 5.044 -1.928 1.00 0.39 H new ATOM 0 HE3 TRP A 10 4.918 0.959 -5.276 1.00 0.39 H new ATOM 0 HZ2 TRP A 10 6.064 5.533 -3.653 1.00 0.48 H new ATOM 0 HZ3 TRP A 10 6.777 2.229 -6.276 1.00 0.49 H new ATOM 0 HH2 TRP A 10 7.350 4.482 -5.463 1.00 0.53 H new ATOM 241 N TRP A 11 3.603 0.369 -0.214 1.00 0.16 N ATOM 242 CA TRP A 11 4.303 0.899 0.947 1.00 0.17 C ATOM 243 C TRP A 11 5.396 -0.052 1.429 1.00 0.14 C ATOM 244 O TRP A 11 6.562 0.332 1.539 1.00 0.18 O ATOM 245 CB TRP A 11 3.308 1.157 2.079 1.00 0.23 C ATOM 246 CG TRP A 11 3.549 2.448 2.801 1.00 0.36 C ATOM 247 CD1 TRP A 11 2.756 3.558 2.773 1.00 0.48 C ATOM 248 CD2 TRP A 11 4.661 2.773 3.646 1.00 0.43 C ATOM 249 NE1 TRP A 11 3.305 4.550 3.553 1.00 0.61 N ATOM 250 CE2 TRP A 11 4.473 4.090 4.099 1.00 0.58 C ATOM 251 CE3 TRP A 11 5.793 2.073 4.063 1.00 0.44 C ATOM 252 CZ2 TRP A 11 5.380 4.721 4.951 1.00 0.71 C ATOM 253 CZ3 TRP A 11 6.694 2.700 4.905 1.00 0.57 C ATOM 254 CH2 TRP A 11 6.483 4.012 5.342 1.00 0.69 C ATOM 0 H TRP A 11 2.608 0.206 -0.062 1.00 0.16 H new ATOM 0 HA TRP A 11 4.778 1.834 0.652 1.00 0.17 H new ATOM 0 HB2 TRP A 11 2.297 1.161 1.671 1.00 0.23 H new ATOM 0 HB3 TRP A 11 3.360 0.335 2.793 1.00 0.23 H new ATOM 0 HD1 TRP A 11 1.833 3.645 2.220 1.00 0.48 H new ATOM 0 HE1 TRP A 11 2.906 5.477 3.700 1.00 0.61 H new ATOM 0 HE3 TRP A 11 5.963 1.058 3.734 1.00 0.44 H new ATOM 0 HZ2 TRP A 11 5.217 5.733 5.290 1.00 0.71 H new ATOM 0 HZ3 TRP A 11 7.575 2.167 5.231 1.00 0.57 H new ATOM 0 HH2 TRP A 11 7.204 4.474 6.000 1.00 0.69 H new ATOM 265 N ARG A 12 5.015 -1.291 1.700 1.00 0.16 N ATOM 266 CA ARG A 12 5.930 -2.259 2.299 1.00 0.22 C ATOM 267 C ARG A 12 6.993 -2.731 1.315 1.00 0.21 C ATOM 268 O ARG A 12 8.111 -3.043 1.712 1.00 0.27 O ATOM 269 CB ARG A 12 5.153 -3.451 2.861 1.00 0.33 C ATOM 270 CG ARG A 12 4.179 -3.060 3.962 1.00 1.49 C ATOM 271 CD ARG A 12 4.905 -2.513 5.184 1.00 1.87 C ATOM 272 NE ARG A 12 4.001 -1.795 6.086 1.00 2.29 N ATOM 273 CZ ARG A 12 3.884 -2.040 7.392 1.00 2.74 C ATOM 274 NH1 ARG A 12 4.583 -3.019 7.961 1.00 3.00 N ATOM 275 NH2 ARG A 12 3.052 -1.306 8.124 1.00 3.27 N ATOM 0 H ARG A 12 4.079 -1.653 1.516 1.00 0.16 H new ATOM 0 HA ARG A 12 6.447 -1.754 3.115 1.00 0.22 H new ATOM 0 HB2 ARG A 12 4.604 -3.934 2.052 1.00 0.33 H new ATOM 0 HB3 ARG A 12 5.858 -4.186 3.251 1.00 0.33 H new ATOM 0 HG2 ARG A 12 3.484 -2.310 3.585 1.00 1.49 H new ATOM 0 HG3 ARG A 12 3.586 -3.928 4.249 1.00 1.49 H new ATOM 0 HD2 ARG A 12 5.377 -3.335 5.723 1.00 1.87 H new ATOM 0 HD3 ARG A 12 5.702 -1.843 4.862 1.00 1.87 H new ATOM 0 HE ARG A 12 3.421 -1.057 5.688 1.00 2.29 H new ATOM 0 HH11 ARG A 12 5.214 -3.589 7.398 1.00 3.00 H new ATOM 0 HH12 ARG A 12 4.488 -3.200 8.960 1.00 3.00 H new ATOM 0 HH21 ARG A 12 2.509 -0.562 7.686 1.00 3.27 H new ATOM 0 HH22 ARG A 12 2.957 -1.487 9.123 1.00 3.27 H new ATOM 289 N ARG A 13 6.649 -2.789 0.040 1.00 0.18 N ATOM 290 CA ARG A 13 7.601 -3.215 -0.976 1.00 0.22 C ATOM 291 C ARG A 13 8.658 -2.148 -1.250 1.00 0.21 C ATOM 292 O ARG A 13 9.851 -2.402 -1.100 1.00 0.25 O ATOM 293 CB ARG A 13 6.884 -3.593 -2.269 1.00 0.28 C ATOM 294 CG ARG A 13 6.273 -4.989 -2.236 1.00 0.93 C ATOM 295 CD ARG A 13 7.345 -6.072 -2.123 1.00 1.38 C ATOM 296 NE ARG A 13 8.207 -6.110 -3.301 1.00 1.86 N ATOM 297 CZ ARG A 13 9.529 -5.932 -3.275 1.00 2.76 C ATOM 298 NH1 ARG A 13 10.161 -5.708 -2.128 1.00 3.47 N ATOM 299 NH2 ARG A 13 10.215 -5.967 -4.405 1.00 3.35 N ATOM 0 H ARG A 13 5.724 -2.549 -0.317 1.00 0.18 H new ATOM 0 HA ARG A 13 8.112 -4.096 -0.586 1.00 0.22 H new ATOM 0 HB2 ARG A 13 6.097 -2.865 -2.466 1.00 0.28 H new ATOM 0 HB3 ARG A 13 7.589 -3.532 -3.098 1.00 0.28 H new ATOM 0 HG2 ARG A 13 5.587 -5.066 -1.392 1.00 0.93 H new ATOM 0 HG3 ARG A 13 5.686 -5.151 -3.140 1.00 0.93 H new ATOM 0 HD2 ARG A 13 7.951 -5.892 -1.235 1.00 1.38 H new ATOM 0 HD3 ARG A 13 6.868 -7.043 -1.991 1.00 1.38 H new ATOM 0 HE ARG A 13 7.769 -6.285 -4.205 1.00 1.86 H new ATOM 0 HH11 ARG A 13 9.635 -5.671 -1.255 1.00 3.47 H new ATOM 0 HH12 ARG A 13 11.172 -5.573 -2.121 1.00 3.47 H new ATOM 0 HH21 ARG A 13 9.733 -6.129 -5.289 1.00 3.35 H new ATOM 0 HH22 ARG A 13 11.226 -5.832 -4.392 1.00 3.35 H new ATOM 313 N TRP A 14 8.223 -0.974 -1.681 1.00 0.20 N ATOM 314 CA TRP A 14 9.150 0.076 -2.089 1.00 0.24 C ATOM 315 C TRP A 14 9.813 0.760 -0.895 1.00 0.21 C ATOM 316 O TRP A 14 11.040 0.802 -0.799 1.00 0.27 O ATOM 317 CB TRP A 14 8.440 1.116 -2.956 1.00 0.31 C ATOM 318 CG TRP A 14 9.388 1.993 -3.720 1.00 0.42 C ATOM 319 CD1 TRP A 14 9.980 1.698 -4.912 1.00 0.54 C ATOM 320 CD2 TRP A 14 9.853 3.298 -3.351 1.00 0.48 C ATOM 321 NE1 TRP A 14 10.784 2.737 -5.310 1.00 0.64 N ATOM 322 CE2 TRP A 14 10.722 3.733 -4.370 1.00 0.60 C ATOM 323 CE3 TRP A 14 9.616 4.143 -2.263 1.00 0.49 C ATOM 324 CZ2 TRP A 14 11.357 4.970 -4.327 1.00 0.70 C ATOM 325 CZ3 TRP A 14 10.247 5.371 -2.223 1.00 0.62 C ATOM 326 CH2 TRP A 14 11.106 5.776 -3.252 1.00 0.71 C ATOM 0 H TRP A 14 7.237 -0.723 -1.758 1.00 0.20 H new ATOM 0 HA TRP A 14 9.935 -0.406 -2.672 1.00 0.24 H new ATOM 0 HB2 TRP A 14 7.781 0.606 -3.658 1.00 0.31 H new ATOM 0 HB3 TRP A 14 7.809 1.739 -2.322 1.00 0.31 H new ATOM 0 HD1 TRP A 14 9.837 0.780 -5.463 1.00 0.54 H new ATOM 0 HE1 TRP A 14 11.338 2.764 -6.166 1.00 0.64 H new ATOM 0 HE3 TRP A 14 8.951 3.841 -1.467 1.00 0.49 H new ATOM 0 HZ2 TRP A 14 12.025 5.283 -5.116 1.00 0.70 H new ATOM 0 HZ3 TRP A 14 10.075 6.030 -1.384 1.00 0.62 H new ATOM 0 HH2 TRP A 14 11.580 6.745 -3.195 1.00 0.71 H new ATOM 337 N ARG A 15 9.000 1.298 0.006 1.00 0.20 N ATOM 338 CA ARG A 15 9.507 2.168 1.070 1.00 0.22 C ATOM 339 C ARG A 15 10.351 1.422 2.102 1.00 0.26 C ATOM 340 O ARG A 15 11.412 1.905 2.509 1.00 0.44 O ATOM 341 CB ARG A 15 8.368 2.902 1.780 1.00 0.41 C ATOM 342 CG ARG A 15 7.919 4.185 1.086 1.00 0.57 C ATOM 343 CD ARG A 15 6.977 3.921 -0.084 1.00 0.40 C ATOM 344 NE ARG A 15 6.587 5.163 -0.764 1.00 0.46 N ATOM 345 CZ ARG A 15 5.616 5.974 -0.342 1.00 0.82 C ATOM 346 NH1 ARG A 15 4.922 5.679 0.745 1.00 1.35 N ATOM 347 NH2 ARG A 15 5.337 7.085 -1.010 1.00 0.88 N ATOM 0 H ARG A 15 7.991 1.151 0.025 1.00 0.20 H new ATOM 0 HA ARG A 15 10.153 2.892 0.573 1.00 0.22 H new ATOM 0 HB2 ARG A 15 7.514 2.230 1.863 1.00 0.41 H new ATOM 0 HB3 ARG A 15 8.684 3.143 2.795 1.00 0.41 H new ATOM 0 HG2 ARG A 15 7.421 4.830 1.810 1.00 0.57 H new ATOM 0 HG3 ARG A 15 8.795 4.725 0.727 1.00 0.57 H new ATOM 0 HD2 ARG A 15 7.461 3.254 -0.797 1.00 0.40 H new ATOM 0 HD3 ARG A 15 6.085 3.409 0.277 1.00 0.40 H new ATOM 0 HE ARG A 15 7.091 5.422 -1.613 1.00 0.46 H new ATOM 0 HH11 ARG A 15 5.128 4.827 1.266 1.00 1.35 H new ATOM 0 HH12 ARG A 15 4.181 6.304 1.062 1.00 1.35 H new ATOM 0 HH21 ARG A 15 5.866 7.322 -1.850 1.00 0.88 H new ATOM 0 HH22 ARG A 15 4.594 7.703 -0.684 1.00 0.88 H new ATOM 361 N ARG A 16 9.882 0.267 2.543 1.00 0.40 N ATOM 362 CA ARG A 16 10.584 -0.483 3.575 1.00 0.55 C ATOM 363 C ARG A 16 11.598 -1.438 2.967 1.00 1.46 C ATOM 364 O ARG A 16 12.809 -1.143 3.037 1.00 2.20 O ATOM 365 CB ARG A 16 9.601 -1.250 4.463 1.00 1.14 C ATOM 366 CG ARG A 16 8.797 -0.359 5.396 1.00 2.07 C ATOM 367 CD ARG A 16 9.701 0.573 6.190 1.00 2.76 C ATOM 368 NE ARG A 16 10.727 -0.154 6.933 1.00 3.02 N ATOM 369 CZ ARG A 16 11.848 0.404 7.392 1.00 3.81 C ATOM 370 NH1 ARG A 16 12.063 1.703 7.233 1.00 4.43 N ATOM 371 NH2 ARG A 16 12.750 -0.335 8.022 1.00 4.37 N ATOM 372 OXT ARG A 16 11.181 -2.469 2.414 1.00 2.24 O ATOM 0 H ARG A 16 9.024 -0.171 2.207 1.00 0.40 H new ATOM 0 HA ARG A 16 11.119 0.237 4.194 1.00 0.55 H new ATOM 0 HB2 ARG A 16 8.914 -1.811 3.829 1.00 1.14 H new ATOM 0 HB3 ARG A 16 10.154 -1.978 5.057 1.00 1.14 H new ATOM 0 HG2 ARG A 16 8.085 0.229 4.816 1.00 2.07 H new ATOM 0 HG3 ARG A 16 8.217 -0.977 6.081 1.00 2.07 H new ATOM 0 HD2 ARG A 16 10.179 1.279 5.511 1.00 2.76 H new ATOM 0 HD3 ARG A 16 9.097 1.157 6.884 1.00 2.76 H new ATOM 0 HE ARG A 16 10.577 -1.147 7.111 1.00 3.02 H new ATOM 0 HH11 ARG A 16 11.369 2.280 6.758 1.00 4.43 H new ATOM 0 HH12 ARG A 16 12.922 2.125 7.586 1.00 4.43 H new ATOM 0 HH21 ARG A 16 12.588 -1.333 8.157 1.00 4.37 H new ATOM 0 HH22 ARG A 16 13.607 0.094 8.372 1.00 4.37 H new TER 386 ARG A 16