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+ 169:sc= -0.0512 (180deg=-0.359) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -11.805 0.813 2.033 1.00 0.94 N ATOM 2 CA ARG A 1 -10.356 0.687 2.160 1.00 0.72 C ATOM 3 C ARG A 1 -9.769 -0.159 1.028 1.00 0.60 C ATOM 4 O ARG A 1 -8.747 -0.820 1.205 1.00 0.64 O ATOM 5 CB ARG A 1 -10.001 0.078 3.521 1.00 1.24 C ATOM 6 CG ARG A 1 -10.657 -1.265 3.783 1.00 1.81 C ATOM 7 CD ARG A 1 -10.239 -1.836 5.128 1.00 2.42 C ATOM 8 NE ARG A 1 -10.900 -3.110 5.402 1.00 3.29 N ATOM 9 CZ ARG A 1 -10.511 -3.976 6.342 1.00 4.10 C ATOM 10 NH1 ARG A 1 -9.493 -3.689 7.149 1.00 4.22 N ATOM 11 NH2 ARG A 1 -11.171 -5.117 6.494 1.00 5.01 N ATOM 0 H1 ARG A 1 -12.195 1.228 2.903 1.00 0.94 H new ATOM 0 H2 ARG A 1 -12.031 1.428 1.225 1.00 0.94 H new ATOM 0 H3 ARG A 1 -12.223 -0.127 1.880 1.00 0.94 H new ATOM 0 HA ARG A 1 -9.921 1.684 2.089 1.00 0.72 H new ATOM 0 HB2 ARG A 1 -8.919 -0.038 3.585 1.00 1.24 H new ATOM 0 HB3 ARG A 1 -10.294 0.774 4.307 1.00 1.24 H new ATOM 0 HG2 ARG A 1 -11.741 -1.153 3.755 1.00 1.81 H new ATOM 0 HG3 ARG A 1 -10.388 -1.963 2.991 1.00 1.81 H new ATOM 0 HD2 ARG A 1 -9.158 -1.976 5.144 1.00 2.42 H new ATOM 0 HD3 ARG A 1 -10.480 -1.124 5.917 1.00 2.42 H new ATOM 0 HE ARG A 1 -11.713 -3.355 4.837 1.00 3.29 H new ATOM 0 HH11 ARG A 1 -9.001 -2.800 7.053 1.00 4.22 H new ATOM 0 HH12 ARG A 1 -9.204 -4.357 7.863 1.00 4.22 H new ATOM 0 HH21 ARG A 1 -11.969 -5.328 5.895 1.00 5.01 H new ATOM 0 HH22 ARG A 1 -10.880 -5.783 7.209 1.00 5.01 H new ATOM 25 N ARG A 2 -10.394 -0.094 -0.147 1.00 0.54 N ATOM 26 CA ARG A 2 -9.953 -0.873 -1.305 1.00 0.51 C ATOM 27 C ARG A 2 -8.535 -0.500 -1.691 1.00 0.39 C ATOM 28 O ARG A 2 -7.677 -1.357 -1.893 1.00 0.41 O ATOM 29 CB ARG A 2 -10.857 -0.619 -2.508 1.00 0.59 C ATOM 30 CG ARG A 2 -12.338 -0.746 -2.215 1.00 1.27 C ATOM 31 CD ARG A 2 -13.125 -0.871 -3.501 1.00 2.13 C ATOM 32 NE ARG A 2 -14.568 -0.899 -3.272 1.00 2.80 N ATOM 33 CZ ARG A 2 -15.331 -1.977 -3.459 1.00 3.73 C ATOM 34 NH1 ARG A 2 -14.782 -3.129 -3.818 1.00 4.17 N ATOM 35 NH2 ARG A 2 -16.642 -1.911 -3.284 1.00 4.44 N ATOM 0 H ARG A 2 -11.210 0.492 -0.323 1.00 0.54 H new ATOM 0 HA ARG A 2 -9.999 -1.925 -1.025 1.00 0.51 H new ATOM 0 HB2 ARG A 2 -10.659 0.382 -2.891 1.00 0.59 H new ATOM 0 HB3 ARG A 2 -10.594 -1.321 -3.300 1.00 0.59 H new ATOM 0 HG2 ARG A 2 -12.517 -1.618 -1.586 1.00 1.27 H new ATOM 0 HG3 ARG A 2 -12.680 0.125 -1.656 1.00 1.27 H new ATOM 0 HD2 ARG A 2 -12.880 -0.035 -4.156 1.00 2.13 H new ATOM 0 HD3 ARG A 2 -12.825 -1.781 -4.020 1.00 2.13 H new ATOM 0 HE ARG A 2 -15.019 -0.043 -2.950 1.00 2.80 H new ATOM 0 HH11 ARG A 2 -13.773 -3.193 -3.952 1.00 4.17 H new ATOM 0 HH12 ARG A 2 -15.369 -3.951 -3.960 1.00 4.17 H new ATOM 0 HH21 ARG A 2 -17.076 -1.031 -3.004 1.00 4.44 H new ATOM 0 HH22 ARG A 2 -17.218 -2.740 -3.429 1.00 4.44 H new ATOM 49 N TRP A 3 -8.315 0.798 -1.784 1.00 0.34 N ATOM 50 CA TRP A 3 -7.037 1.340 -2.210 1.00 0.29 C ATOM 51 C TRP A 3 -5.929 1.020 -1.214 1.00 0.22 C ATOM 52 O TRP A 3 -4.769 0.880 -1.597 1.00 0.20 O ATOM 53 CB TRP A 3 -7.149 2.851 -2.432 1.00 0.42 C ATOM 54 CG TRP A 3 -7.692 3.600 -1.252 1.00 0.53 C ATOM 55 CD1 TRP A 3 -8.994 3.662 -0.846 1.00 0.60 C ATOM 56 CD2 TRP A 3 -6.948 4.403 -0.331 1.00 0.65 C ATOM 57 NE1 TRP A 3 -9.103 4.449 0.271 1.00 0.75 N ATOM 58 CE2 TRP A 3 -7.863 4.916 0.607 1.00 0.79 C ATOM 59 CE3 TRP A 3 -5.598 4.736 -0.207 1.00 0.67 C ATOM 60 CZ2 TRP A 3 -7.470 5.744 1.653 1.00 0.95 C ATOM 61 CZ3 TRP A 3 -5.209 5.559 0.834 1.00 0.83 C ATOM 62 CH2 TRP A 3 -6.143 6.054 1.753 1.00 0.96 C ATOM 0 H TRP A 3 -9.016 1.506 -1.567 1.00 0.34 H new ATOM 0 HA TRP A 3 -6.771 0.865 -3.154 1.00 0.29 H new ATOM 0 HB2 TRP A 3 -6.163 3.246 -2.679 1.00 0.42 H new ATOM 0 HB3 TRP A 3 -7.791 3.035 -3.294 1.00 0.42 H new ATOM 0 HD1 TRP A 3 -9.818 3.163 -1.334 1.00 0.60 H new ATOM 0 HE1 TRP A 3 -9.969 4.653 0.770 1.00 0.75 H new ATOM 0 HE3 TRP A 3 -4.871 4.358 -0.911 1.00 0.67 H new ATOM 0 HZ2 TRP A 3 -8.189 6.129 2.362 1.00 0.95 H new ATOM 0 HZ3 TRP A 3 -4.168 5.825 0.940 1.00 0.83 H new ATOM 0 HH2 TRP A 3 -5.808 6.693 2.556 1.00 0.96 H new ATOM 73 N ARG A 4 -6.293 0.903 0.061 1.00 0.25 N ATOM 74 CA ARG A 4 -5.330 0.596 1.112 1.00 0.26 C ATOM 75 C ARG A 4 -4.689 -0.770 0.892 1.00 0.20 C ATOM 76 O ARG A 4 -3.548 -0.993 1.292 1.00 0.22 O ATOM 77 CB ARG A 4 -5.977 0.683 2.497 1.00 0.39 C ATOM 78 CG ARG A 4 -6.343 2.103 2.906 1.00 0.93 C ATOM 79 CD ARG A 4 -5.110 2.987 3.077 1.00 0.78 C ATOM 80 NE ARG A 4 -4.315 2.615 4.245 1.00 0.93 N ATOM 81 CZ ARG A 4 -3.663 3.491 5.015 1.00 1.11 C ATOM 82 NH1 ARG A 4 -3.681 4.789 4.721 1.00 1.09 N ATOM 83 NH2 ARG A 4 -2.988 3.074 6.075 1.00 1.91 N ATOM 0 H ARG A 4 -7.252 1.017 0.390 1.00 0.25 H new ATOM 0 HA ARG A 4 -4.540 1.345 1.065 1.00 0.26 H new ATOM 0 HB2 ARG A 4 -6.876 0.066 2.509 1.00 0.39 H new ATOM 0 HB3 ARG A 4 -5.293 0.265 3.236 1.00 0.39 H new ATOM 0 HG2 ARG A 4 -6.999 2.539 2.153 1.00 0.93 H new ATOM 0 HG3 ARG A 4 -6.903 2.078 3.841 1.00 0.93 H new ATOM 0 HD2 ARG A 4 -4.491 2.919 2.183 1.00 0.78 H new ATOM 0 HD3 ARG A 4 -5.422 4.027 3.170 1.00 0.78 H new ATOM 0 HE ARG A 4 -4.254 1.626 4.487 1.00 0.93 H new ATOM 0 HH11 ARG A 4 -4.194 5.120 3.904 1.00 1.09 H new ATOM 0 HH12 ARG A 4 -3.181 5.453 5.313 1.00 1.09 H new ATOM 0 HH21 ARG A 4 -2.964 2.081 6.306 1.00 1.91 H new ATOM 0 HH22 ARG A 4 -2.492 3.746 6.660 1.00 1.91 H new ATOM 97 N ARG A 5 -5.425 -1.677 0.262 1.00 0.22 N ATOM 98 CA ARG A 5 -4.887 -2.990 -0.092 1.00 0.29 C ATOM 99 C ARG A 5 -3.634 -2.836 -0.957 1.00 0.25 C ATOM 100 O ARG A 5 -2.595 -3.437 -0.686 1.00 0.32 O ATOM 101 CB ARG A 5 -5.927 -3.824 -0.846 1.00 0.37 C ATOM 102 CG ARG A 5 -5.392 -5.175 -1.302 1.00 0.90 C ATOM 103 CD ARG A 5 -6.343 -5.870 -2.265 1.00 0.89 C ATOM 104 NE ARG A 5 -7.581 -6.307 -1.621 1.00 1.49 N ATOM 105 CZ ARG A 5 -8.684 -6.645 -2.285 1.00 1.77 C ATOM 106 NH1 ARG A 5 -8.718 -6.566 -3.611 1.00 1.45 N ATOM 107 NH2 ARG A 5 -9.749 -7.071 -1.624 1.00 2.70 N ATOM 0 H ARG A 5 -6.396 -1.530 -0.015 1.00 0.22 H new ATOM 0 HA ARG A 5 -4.628 -3.505 0.833 1.00 0.29 H new ATOM 0 HB2 ARG A 5 -6.793 -3.981 -0.203 1.00 0.37 H new ATOM 0 HB3 ARG A 5 -6.272 -3.264 -1.715 1.00 0.37 H new ATOM 0 HG2 ARG A 5 -4.424 -5.037 -1.784 1.00 0.90 H new ATOM 0 HG3 ARG A 5 -5.227 -5.812 -0.433 1.00 0.90 H new ATOM 0 HD2 ARG A 5 -6.584 -5.192 -3.083 1.00 0.89 H new ATOM 0 HD3 ARG A 5 -5.842 -6.733 -2.703 1.00 0.89 H new ATOM 0 HE ARG A 5 -7.600 -6.356 -0.602 1.00 1.49 H new ATOM 0 HH11 ARG A 5 -7.897 -6.245 -4.124 1.00 1.45 H new ATOM 0 HH12 ARG A 5 -9.565 -6.826 -4.116 1.00 1.45 H new ATOM 0 HH21 ARG A 5 -9.724 -7.140 -0.607 1.00 2.70 H new ATOM 0 HH22 ARG A 5 -10.595 -7.330 -2.132 1.00 2.70 H new ATOM 121 N TRP A 6 -3.739 -2.026 -2.002 1.00 0.21 N ATOM 122 CA TRP A 6 -2.603 -1.777 -2.882 1.00 0.27 C ATOM 123 C TRP A 6 -1.593 -0.889 -2.170 1.00 0.22 C ATOM 124 O TRP A 6 -0.383 -1.060 -2.310 1.00 0.26 O ATOM 125 CB TRP A 6 -3.053 -1.114 -4.187 1.00 0.34 C ATOM 126 CG TRP A 6 -4.250 -1.770 -4.809 1.00 0.35 C ATOM 127 CD1 TRP A 6 -4.388 -3.088 -5.141 1.00 0.43 C ATOM 128 CD2 TRP A 6 -5.477 -1.133 -5.188 1.00 0.34 C ATOM 129 NE1 TRP A 6 -5.627 -3.311 -5.683 1.00 0.49 N ATOM 130 CE2 TRP A 6 -6.314 -2.128 -5.729 1.00 0.43 C ATOM 131 CE3 TRP A 6 -5.949 0.178 -5.118 1.00 0.32 C ATOM 132 CZ2 TRP A 6 -7.594 -1.853 -6.197 1.00 0.48 C ATOM 133 CZ3 TRP A 6 -7.220 0.451 -5.584 1.00 0.37 C ATOM 134 CH2 TRP A 6 -8.030 -0.560 -6.117 1.00 0.44 C ATOM 0 H TRP A 6 -4.593 -1.532 -2.261 1.00 0.21 H new ATOM 0 HA TRP A 6 -2.141 -2.733 -3.130 1.00 0.27 H new ATOM 0 HB2 TRP A 6 -3.283 -0.066 -3.993 1.00 0.34 H new ATOM 0 HB3 TRP A 6 -2.227 -1.133 -4.898 1.00 0.34 H new ATOM 0 HD1 TRP A 6 -3.631 -3.844 -4.997 1.00 0.43 H new ATOM 0 HE1 TRP A 6 -5.980 -4.213 -6.001 1.00 0.49 H new ATOM 0 HE3 TRP A 6 -5.332 0.964 -4.707 1.00 0.32 H new ATOM 0 HZ2 TRP A 6 -8.220 -2.631 -6.608 1.00 0.48 H new ATOM 0 HZ3 TRP A 6 -7.596 1.462 -5.537 1.00 0.37 H new ATOM 0 HH2 TRP A 6 -9.020 -0.313 -6.472 1.00 0.44 H new ATOM 145 N TRP A 7 -2.129 0.052 -1.401 1.00 0.17 N ATOM 146 CA TRP A 7 -1.348 0.992 -0.603 1.00 0.18 C ATOM 147 C TRP A 7 -0.330 0.273 0.289 1.00 0.16 C ATOM 148 O TRP A 7 0.854 0.599 0.274 1.00 0.19 O ATOM 149 CB TRP A 7 -2.317 1.809 0.253 1.00 0.20 C ATOM 150 CG TRP A 7 -1.677 2.800 1.184 1.00 0.34 C ATOM 151 CD1 TRP A 7 -1.177 2.557 2.433 1.00 0.44 C ATOM 152 CD2 TRP A 7 -1.507 4.200 0.953 1.00 0.51 C ATOM 153 NE1 TRP A 7 -0.699 3.720 2.986 1.00 0.62 N ATOM 154 CE2 TRP A 7 -0.891 4.741 2.096 1.00 0.65 C ATOM 155 CE3 TRP A 7 -1.810 5.047 -0.114 1.00 0.62 C ATOM 156 CZ2 TRP A 7 -0.577 6.094 2.200 1.00 0.85 C ATOM 157 CZ3 TRP A 7 -1.500 6.387 -0.010 1.00 0.81 C ATOM 158 CH2 TRP A 7 -0.889 6.900 1.141 1.00 0.91 C ATOM 0 H TRP A 7 -3.136 0.186 -1.313 1.00 0.17 H new ATOM 0 HA TRP A 7 -0.782 1.642 -1.271 1.00 0.18 H new ATOM 0 HB2 TRP A 7 -2.997 2.345 -0.409 1.00 0.20 H new ATOM 0 HB3 TRP A 7 -2.923 1.121 0.843 1.00 0.20 H new ATOM 0 HD1 TRP A 7 -1.160 1.591 2.915 1.00 0.44 H new ATOM 0 HE1 TRP A 7 -0.272 3.808 3.908 1.00 0.62 H new ATOM 0 HE3 TRP A 7 -2.279 4.660 -1.006 1.00 0.62 H new ATOM 0 HZ2 TRP A 7 -0.104 6.492 3.086 1.00 0.85 H new ATOM 0 HZ3 TRP A 7 -1.732 7.051 -0.829 1.00 0.81 H new ATOM 0 HH2 TRP A 7 -0.660 7.954 1.193 1.00 0.91 H new ATOM 169 N ARG A 8 -0.800 -0.702 1.062 1.00 0.16 N ATOM 170 CA ARG A 8 0.058 -1.414 2.008 1.00 0.22 C ATOM 171 C ARG A 8 1.131 -2.240 1.296 1.00 0.20 C ATOM 172 O ARG A 8 2.271 -2.311 1.761 1.00 0.23 O ATOM 173 CB ARG A 8 -0.780 -2.302 2.936 1.00 0.36 C ATOM 174 CG ARG A 8 -1.662 -3.303 2.206 1.00 0.93 C ATOM 175 CD ARG A 8 -2.524 -4.095 3.172 1.00 1.11 C ATOM 176 NE ARG A 8 -1.721 -4.944 4.042 1.00 1.71 N ATOM 177 CZ ARG A 8 -2.012 -5.205 5.310 1.00 2.38 C ATOM 178 NH1 ARG A 8 -3.078 -4.654 5.879 1.00 2.43 N ATOM 179 NH2 ARG A 8 -1.228 -6.009 6.012 1.00 3.45 N ATOM 0 H ARG A 8 -1.770 -1.018 1.053 1.00 0.16 H new ATOM 0 HA ARG A 8 0.571 -0.664 2.610 1.00 0.22 H new ATOM 0 HB2 ARG A 8 -0.111 -2.843 3.605 1.00 0.36 H new ATOM 0 HB3 ARG A 8 -1.409 -1.666 3.559 1.00 0.36 H new ATOM 0 HG2 ARG A 8 -2.300 -2.777 1.495 1.00 0.93 H new ATOM 0 HG3 ARG A 8 -1.038 -3.986 1.630 1.00 0.93 H new ATOM 0 HD2 ARG A 8 -3.115 -3.409 3.778 1.00 1.11 H new ATOM 0 HD3 ARG A 8 -3.227 -4.711 2.611 1.00 1.11 H new ATOM 0 HE ARG A 8 -0.879 -5.366 3.650 1.00 1.71 H new ATOM 0 HH11 ARG A 8 -3.677 -4.027 5.341 1.00 2.43 H new ATOM 0 HH12 ARG A 8 -3.298 -4.857 6.854 1.00 2.43 H new ATOM 0 HH21 ARG A 8 -0.404 -6.425 5.578 1.00 3.45 H new ATOM 0 HH22 ARG A 8 -1.448 -6.212 6.987 1.00 3.45 H new ATOM 193 N ARG A 9 0.776 -2.852 0.170 1.00 0.21 N ATOM 194 CA ARG A 9 1.744 -3.617 -0.607 1.00 0.25 C ATOM 195 C ARG A 9 2.783 -2.677 -1.190 1.00 0.21 C ATOM 196 O ARG A 9 3.982 -2.940 -1.126 1.00 0.26 O ATOM 197 CB ARG A 9 1.064 -4.379 -1.736 1.00 0.33 C ATOM 198 CG ARG A 9 -0.002 -5.351 -1.270 1.00 1.21 C ATOM 199 CD ARG A 9 -0.510 -6.206 -2.418 1.00 1.46 C ATOM 200 NE ARG A 9 -0.805 -5.410 -3.611 1.00 2.08 N ATOM 201 CZ ARG A 9 -1.588 -5.816 -4.606 1.00 2.69 C ATOM 202 NH1 ARG A 9 -2.182 -7.005 -4.558 1.00 2.94 N ATOM 203 NH2 ARG A 9 -1.779 -5.028 -5.656 1.00 3.48 N ATOM 0 H ARG A 9 -0.166 -2.834 -0.221 1.00 0.21 H new ATOM 0 HA ARG A 9 2.221 -4.338 0.057 1.00 0.25 H new ATOM 0 HB2 ARG A 9 0.613 -3.663 -2.423 1.00 0.33 H new ATOM 0 HB3 ARG A 9 1.820 -4.927 -2.298 1.00 0.33 H new ATOM 0 HG2 ARG A 9 0.405 -5.993 -0.488 1.00 1.21 H new ATOM 0 HG3 ARG A 9 -0.833 -4.799 -0.830 1.00 1.21 H new ATOM 0 HD2 ARG A 9 0.235 -6.963 -2.663 1.00 1.46 H new ATOM 0 HD3 ARG A 9 -1.410 -6.735 -2.104 1.00 1.46 H new ATOM 0 HE ARG A 9 -0.383 -4.484 -3.683 1.00 2.08 H new ATOM 0 HH11 ARG A 9 -2.039 -7.615 -3.753 1.00 2.94 H new ATOM 0 HH12 ARG A 9 -2.781 -7.307 -5.326 1.00 2.94 H new ATOM 0 HH21 ARG A 9 -1.326 -4.115 -5.698 1.00 3.48 H new ATOM 0 HH22 ARG A 9 -2.379 -5.335 -6.422 1.00 3.48 H new ATOM 217 N TRP A 10 2.297 -1.573 -1.751 1.00 0.18 N ATOM 218 CA TRP A 10 3.153 -0.517 -2.269 1.00 0.18 C ATOM 219 C TRP A 10 4.098 -0.019 -1.182 1.00 0.15 C ATOM 220 O TRP A 10 5.293 0.154 -1.415 1.00 0.15 O ATOM 221 CB TRP A 10 2.286 0.636 -2.805 1.00 0.24 C ATOM 222 CG TRP A 10 2.892 2.000 -2.623 1.00 0.27 C ATOM 223 CD1 TRP A 10 2.673 2.861 -1.583 1.00 0.32 C ATOM 224 CD2 TRP A 10 3.815 2.655 -3.497 1.00 0.33 C ATOM 225 NE1 TRP A 10 3.410 4.005 -1.756 1.00 0.39 N ATOM 226 CE2 TRP A 10 4.117 3.904 -2.925 1.00 0.39 C ATOM 227 CE3 TRP A 10 4.414 2.305 -4.706 1.00 0.39 C ATOM 228 CZ2 TRP A 10 4.993 4.804 -3.524 1.00 0.48 C ATOM 229 CZ3 TRP A 10 5.284 3.196 -5.302 1.00 0.49 C ATOM 230 CH2 TRP A 10 5.567 4.435 -4.710 1.00 0.53 C ATOM 0 H TRP A 10 1.300 -1.388 -1.858 1.00 0.18 H new ATOM 0 HA TRP A 10 3.756 -0.914 -3.086 1.00 0.18 H new ATOM 0 HB2 TRP A 10 2.100 0.472 -3.866 1.00 0.24 H new ATOM 0 HB3 TRP A 10 1.318 0.611 -2.304 1.00 0.24 H new ATOM 0 HD1 TRP A 10 2.016 2.668 -0.748 1.00 0.32 H new ATOM 0 HE1 TRP A 10 3.429 4.801 -1.118 1.00 0.39 H new ATOM 0 HE3 TRP A 10 4.201 1.353 -5.169 1.00 0.39 H new ATOM 0 HZ2 TRP A 10 5.212 5.759 -3.069 1.00 0.48 H new ATOM 0 HZ3 TRP A 10 5.754 2.935 -6.239 1.00 0.49 H new ATOM 0 HH2 TRP A 10 6.252 5.112 -5.200 1.00 0.53 H new ATOM 241 N TRP A 11 3.547 0.191 0.005 1.00 0.16 N ATOM 242 CA TRP A 11 4.302 0.693 1.137 1.00 0.17 C ATOM 243 C TRP A 11 5.483 -0.223 1.439 1.00 0.14 C ATOM 244 O TRP A 11 6.636 0.189 1.328 1.00 0.18 O ATOM 245 CB TRP A 11 3.378 0.804 2.360 1.00 0.23 C ATOM 246 CG TRP A 11 3.810 1.819 3.376 1.00 0.36 C ATOM 247 CD1 TRP A 11 3.128 2.942 3.750 1.00 0.48 C ATOM 248 CD2 TRP A 11 5.015 1.807 4.146 1.00 0.43 C ATOM 249 NE1 TRP A 11 3.839 3.627 4.707 1.00 0.61 N ATOM 250 CE2 TRP A 11 5.002 2.947 4.967 1.00 0.58 C ATOM 251 CE3 TRP A 11 6.101 0.938 4.218 1.00 0.44 C ATOM 252 CZ2 TRP A 11 6.038 3.234 5.852 1.00 0.71 C ATOM 253 CZ3 TRP A 11 7.129 1.223 5.092 1.00 0.57 C ATOM 254 CH2 TRP A 11 7.093 2.361 5.899 1.00 0.69 C ATOM 0 H TRP A 11 2.563 0.017 0.207 1.00 0.16 H new ATOM 0 HA TRP A 11 4.694 1.681 0.896 1.00 0.17 H new ATOM 0 HB2 TRP A 11 2.374 1.055 2.019 1.00 0.23 H new ATOM 0 HB3 TRP A 11 3.317 -0.171 2.843 1.00 0.23 H new ATOM 0 HD1 TRP A 11 2.171 3.247 3.353 1.00 0.48 H new ATOM 0 HE1 TRP A 11 3.549 4.498 5.151 1.00 0.61 H new ATOM 0 HE3 TRP A 11 6.138 0.054 3.599 1.00 0.44 H new ATOM 0 HZ2 TRP A 11 6.011 4.113 6.479 1.00 0.71 H new ATOM 0 HZ3 TRP A 11 7.975 0.555 5.153 1.00 0.57 H new ATOM 0 HH2 TRP A 11 7.913 2.557 6.574 1.00 0.69 H new ATOM 265 N ARG A 12 5.190 -1.471 1.781 1.00 0.16 N ATOM 266 CA ARG A 12 6.226 -2.397 2.231 1.00 0.22 C ATOM 267 C ARG A 12 7.196 -2.753 1.101 1.00 0.21 C ATOM 268 O ARG A 12 8.362 -3.043 1.353 1.00 0.27 O ATOM 269 CB ARG A 12 5.608 -3.666 2.827 1.00 0.33 C ATOM 270 CG ARG A 12 6.638 -4.588 3.471 1.00 1.49 C ATOM 271 CD ARG A 12 7.368 -3.913 4.629 1.00 1.87 C ATOM 272 NE ARG A 12 6.510 -3.762 5.803 1.00 2.29 N ATOM 273 CZ ARG A 12 6.739 -2.893 6.792 1.00 2.74 C ATOM 274 NH1 ARG A 12 7.721 -2.004 6.697 1.00 3.00 N ATOM 275 NH2 ARG A 12 5.962 -2.898 7.870 1.00 3.27 N ATOM 0 H ARG A 12 4.250 -1.866 1.756 1.00 0.16 H new ATOM 0 HA ARG A 12 6.795 -1.891 3.011 1.00 0.22 H new ATOM 0 HB2 ARG A 12 4.864 -3.385 3.573 1.00 0.33 H new ATOM 0 HB3 ARG A 12 5.083 -4.210 2.042 1.00 0.33 H new ATOM 0 HG2 ARG A 12 6.142 -5.489 3.832 1.00 1.49 H new ATOM 0 HG3 ARG A 12 7.363 -4.902 2.720 1.00 1.49 H new ATOM 0 HD2 ARG A 12 8.247 -4.500 4.895 1.00 1.87 H new ATOM 0 HD3 ARG A 12 7.724 -2.933 4.311 1.00 1.87 H new ATOM 0 HE ARG A 12 5.685 -4.357 5.872 1.00 2.29 H new ATOM 0 HH11 ARG A 12 8.309 -1.980 5.864 1.00 3.00 H new ATOM 0 HH12 ARG A 12 7.888 -1.345 7.457 1.00 3.00 H new ATOM 0 HH21 ARG A 12 5.193 -3.564 7.941 1.00 3.27 H new ATOM 0 HH22 ARG A 12 6.135 -2.236 8.626 1.00 3.27 H new ATOM 289 N ARG A 13 6.717 -2.756 -0.138 1.00 0.18 N ATOM 290 CA ARG A 13 7.595 -3.016 -1.280 1.00 0.22 C ATOM 291 C ARG A 13 8.528 -1.837 -1.552 1.00 0.21 C ATOM 292 O ARG A 13 9.748 -1.998 -1.587 1.00 0.25 O ATOM 293 CB ARG A 13 6.799 -3.324 -2.551 1.00 0.28 C ATOM 294 CG ARG A 13 6.210 -4.723 -2.591 1.00 0.93 C ATOM 295 CD ARG A 13 5.519 -4.999 -3.921 1.00 1.38 C ATOM 296 NE ARG A 13 5.060 -6.384 -4.025 1.00 1.86 N ATOM 297 CZ ARG A 13 4.478 -6.902 -5.109 1.00 2.76 C ATOM 298 NH1 ARG A 13 4.283 -6.154 -6.191 1.00 3.47 N ATOM 299 NH2 ARG A 13 4.106 -8.176 -5.114 1.00 3.35 N ATOM 0 H ARG A 13 5.741 -2.584 -0.379 1.00 0.18 H new ATOM 0 HA ARG A 13 8.190 -3.890 -1.014 1.00 0.22 H new ATOM 0 HB2 ARG A 13 5.991 -2.599 -2.645 1.00 0.28 H new ATOM 0 HB3 ARG A 13 7.450 -3.191 -3.415 1.00 0.28 H new ATOM 0 HG2 ARG A 13 7.000 -5.457 -2.431 1.00 0.93 H new ATOM 0 HG3 ARG A 13 5.495 -4.842 -1.777 1.00 0.93 H new ATOM 0 HD2 ARG A 13 4.669 -4.326 -4.034 1.00 1.38 H new ATOM 0 HD3 ARG A 13 6.207 -4.783 -4.738 1.00 1.38 H new ATOM 0 HE ARG A 13 5.193 -6.993 -3.218 1.00 1.86 H new ATOM 0 HH11 ARG A 13 4.579 -5.178 -6.196 1.00 3.47 H new ATOM 0 HH12 ARG A 13 3.838 -6.556 -7.016 1.00 3.47 H new ATOM 0 HH21 ARG A 13 4.265 -8.757 -4.291 1.00 3.35 H new ATOM 0 HH22 ARG A 13 3.661 -8.574 -5.941 1.00 3.35 H new ATOM 313 N TRP A 14 7.944 -0.668 -1.772 1.00 0.20 N ATOM 314 CA TRP A 14 8.703 0.514 -2.159 1.00 0.24 C ATOM 315 C TRP A 14 9.486 1.097 -0.986 1.00 0.21 C ATOM 316 O TRP A 14 10.713 1.188 -1.024 1.00 0.27 O ATOM 317 CB TRP A 14 7.747 1.558 -2.728 1.00 0.31 C ATOM 318 CG TRP A 14 8.409 2.559 -3.619 1.00 0.42 C ATOM 319 CD1 TRP A 14 8.724 2.389 -4.935 1.00 0.54 C ATOM 320 CD2 TRP A 14 8.824 3.883 -3.273 1.00 0.48 C ATOM 321 NE1 TRP A 14 9.310 3.525 -5.431 1.00 0.64 N ATOM 322 CE2 TRP A 14 9.384 4.458 -4.428 1.00 0.60 C ATOM 323 CE3 TRP A 14 8.777 4.639 -2.100 1.00 0.49 C ATOM 324 CZ2 TRP A 14 9.893 5.754 -4.440 1.00 0.70 C ATOM 325 CZ3 TRP A 14 9.280 5.923 -2.116 1.00 0.62 C ATOM 326 CH2 TRP A 14 9.833 6.469 -3.278 1.00 0.71 C ATOM 0 H TRP A 14 6.940 -0.512 -1.688 1.00 0.20 H new ATOM 0 HA TRP A 14 9.430 0.222 -2.917 1.00 0.24 H new ATOM 0 HB2 TRP A 14 6.961 1.051 -3.288 1.00 0.31 H new ATOM 0 HB3 TRP A 14 7.264 2.082 -1.904 1.00 0.31 H new ATOM 0 HD1 TRP A 14 8.539 1.490 -5.504 1.00 0.54 H new ATOM 0 HE1 TRP A 14 9.637 3.655 -6.388 1.00 0.64 H new ATOM 0 HE3 TRP A 14 8.354 4.226 -1.196 1.00 0.49 H new ATOM 0 HZ2 TRP A 14 10.320 6.179 -5.336 1.00 0.70 H new ATOM 0 HZ3 TRP A 14 9.246 6.517 -1.215 1.00 0.62 H new ATOM 0 HH2 TRP A 14 10.221 7.477 -3.256 1.00 0.71 H new ATOM 337 N ARG A 15 8.760 1.500 0.049 1.00 0.20 N ATOM 338 CA ARG A 15 9.359 2.134 1.217 1.00 0.22 C ATOM 339 C ARG A 15 10.105 1.123 2.079 1.00 0.26 C ATOM 340 O ARG A 15 11.064 1.481 2.761 1.00 0.44 O ATOM 341 CB ARG A 15 8.301 2.850 2.060 1.00 0.41 C ATOM 342 CG ARG A 15 7.725 4.100 1.413 1.00 0.57 C ATOM 343 CD ARG A 15 6.609 3.775 0.428 1.00 0.40 C ATOM 344 NE ARG A 15 6.018 4.988 -0.145 1.00 0.46 N ATOM 345 CZ ARG A 15 5.233 5.825 0.539 1.00 0.82 C ATOM 346 NH1 ARG A 15 4.888 5.549 1.795 1.00 1.35 N ATOM 347 NH2 ARG A 15 4.772 6.930 -0.034 1.00 0.88 N ATOM 0 H ARG A 15 7.747 1.398 0.103 1.00 0.20 H new ATOM 0 HA ARG A 15 10.074 2.870 0.849 1.00 0.22 H new ATOM 0 HB2 ARG A 15 7.487 2.155 2.268 1.00 0.41 H new ATOM 0 HB3 ARG A 15 8.741 3.122 3.020 1.00 0.41 H new ATOM 0 HG2 ARG A 15 7.342 4.764 2.187 1.00 0.57 H new ATOM 0 HG3 ARG A 15 8.519 4.638 0.895 1.00 0.57 H new ATOM 0 HD2 ARG A 15 7.002 3.149 -0.373 1.00 0.40 H new ATOM 0 HD3 ARG A 15 5.835 3.197 0.933 1.00 0.40 H new ATOM 0 HE ARG A 15 6.217 5.205 -1.121 1.00 0.46 H new ATOM 0 HH11 ARG A 15 5.223 4.695 2.240 1.00 1.35 H new ATOM 0 HH12 ARG A 15 4.288 6.192 2.312 1.00 1.35 H new ATOM 0 HH21 ARG A 15 5.017 7.143 -1.001 1.00 0.88 H new ATOM 0 HH22 ARG A 15 4.173 7.566 0.493 1.00 0.88 H new ATOM 361 N ARG A 16 9.617 -0.121 2.054 1.00 0.40 N ATOM 362 CA ARG A 16 10.172 -1.246 2.820 1.00 0.55 C ATOM 363 C ARG A 16 10.452 -0.886 4.277 1.00 1.46 C ATOM 364 O ARG A 16 11.628 -0.703 4.647 1.00 2.20 O ATOM 365 CB ARG A 16 11.417 -1.863 2.143 1.00 1.14 C ATOM 366 CG ARG A 16 12.552 -0.893 1.841 1.00 2.07 C ATOM 367 CD ARG A 16 13.783 -1.618 1.331 1.00 2.76 C ATOM 368 NE ARG A 16 14.329 -2.533 2.331 1.00 3.02 N ATOM 369 CZ ARG A 16 15.194 -3.513 2.061 1.00 3.81 C ATOM 370 NH1 ARG A 16 15.660 -3.688 0.831 1.00 4.43 N ATOM 371 NH2 ARG A 16 15.621 -4.304 3.033 1.00 4.37 N ATOM 372 OXT ARG A 16 9.481 -0.816 5.056 1.00 2.24 O ATOM 0 H ARG A 16 8.808 -0.382 1.490 1.00 0.40 H new ATOM 0 HA ARG A 16 9.395 -2.011 2.826 1.00 0.55 H new ATOM 0 HB2 ARG A 16 11.802 -2.656 2.785 1.00 1.14 H new ATOM 0 HB3 ARG A 16 11.106 -2.332 1.209 1.00 1.14 H new ATOM 0 HG2 ARG A 16 12.223 -0.166 1.098 1.00 2.07 H new ATOM 0 HG3 ARG A 16 12.805 -0.335 2.743 1.00 2.07 H new ATOM 0 HD2 ARG A 16 13.529 -2.175 0.429 1.00 2.76 H new ATOM 0 HD3 ARG A 16 14.544 -0.889 1.052 1.00 2.76 H new ATOM 0 HE ARG A 16 14.029 -2.415 3.299 1.00 3.02 H new ATOM 0 HH11 ARG A 16 15.358 -3.070 0.078 1.00 4.43 H new ATOM 0 HH12 ARG A 16 16.321 -4.441 0.638 1.00 4.43 H new ATOM 0 HH21 ARG A 16 15.289 -4.164 3.987 1.00 4.37 H new ATOM 0 HH22 ARG A 16 16.282 -5.053 2.828 1.00 4.37 H new TER 386 ARG A 16