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+ -170:sc= 0 (180deg=-0.111) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -12.066 0.359 2.707 1.00 0.94 N ATOM 2 CA ARG A 1 -11.233 1.126 1.793 1.00 0.72 C ATOM 3 C ARG A 1 -10.504 0.194 0.830 1.00 0.60 C ATOM 4 O ARG A 1 -9.548 -0.488 1.203 1.00 0.64 O ATOM 5 CB ARG A 1 -10.233 2.003 2.557 1.00 1.24 C ATOM 6 CG ARG A 1 -10.893 2.982 3.514 1.00 1.81 C ATOM 7 CD ARG A 1 -9.888 3.953 4.108 1.00 2.42 C ATOM 8 NE ARG A 1 -10.499 4.834 5.097 1.00 3.29 N ATOM 9 CZ ARG A 1 -10.609 6.154 4.961 1.00 4.10 C ATOM 10 NH1 ARG A 1 -10.197 6.752 3.846 1.00 4.22 N ATOM 11 NH2 ARG A 1 -11.147 6.870 5.937 1.00 5.01 N ATOM 0 H1 ARG A 1 -12.682 1.005 3.241 1.00 0.94 H new ATOM 0 H2 ARG A 1 -12.651 -0.309 2.166 1.00 0.94 H new ATOM 0 H3 ARG A 1 -11.461 -0.168 3.369 1.00 0.94 H new ATOM 0 HA ARG A 1 -11.882 1.785 1.217 1.00 0.72 H new ATOM 0 HB2 ARG A 1 -9.553 1.361 3.118 1.00 1.24 H new ATOM 0 HB3 ARG A 1 -9.628 2.559 1.841 1.00 1.24 H new ATOM 0 HG2 ARG A 1 -11.669 3.538 2.988 1.00 1.81 H new ATOM 0 HG3 ARG A 1 -11.384 2.431 4.316 1.00 1.81 H new ATOM 0 HD2 ARG A 1 -9.075 3.395 4.573 1.00 2.42 H new ATOM 0 HD3 ARG A 1 -9.448 4.552 3.311 1.00 2.42 H new ATOM 0 HE ARG A 1 -10.866 4.411 5.949 1.00 3.29 H new ATOM 0 HH11 ARG A 1 -9.794 6.199 3.090 1.00 4.22 H new ATOM 0 HH12 ARG A 1 -10.284 7.764 3.748 1.00 4.22 H new ATOM 0 HH21 ARG A 1 -11.474 6.410 6.786 1.00 5.01 H new ATOM 0 HH22 ARG A 1 -11.234 7.882 5.839 1.00 5.01 H new ATOM 25 N ARG A 2 -10.972 0.173 -0.410 1.00 0.54 N ATOM 26 CA ARG A 2 -10.447 -0.734 -1.432 1.00 0.51 C ATOM 27 C ARG A 2 -9.017 -0.379 -1.837 1.00 0.39 C ATOM 28 O ARG A 2 -8.220 -1.256 -2.171 1.00 0.41 O ATOM 29 CB ARG A 2 -11.386 -0.758 -2.660 1.00 0.59 C ATOM 30 CG ARG A 2 -11.949 0.603 -3.079 1.00 1.27 C ATOM 31 CD ARG A 2 -10.917 1.465 -3.788 1.00 2.13 C ATOM 32 NE ARG A 2 -11.341 2.863 -3.890 1.00 2.80 N ATOM 33 CZ ARG A 2 -10.753 3.775 -4.669 1.00 3.73 C ATOM 34 NH1 ARG A 2 -9.815 3.422 -5.538 1.00 4.17 N ATOM 35 NH2 ARG A 2 -11.122 5.045 -4.595 1.00 4.44 N ATOM 0 H ARG A 2 -11.723 0.780 -0.739 1.00 0.54 H new ATOM 0 HA ARG A 2 -10.411 -1.734 -1.000 1.00 0.51 H new ATOM 0 HB2 ARG A 2 -10.843 -1.184 -3.504 1.00 0.59 H new ATOM 0 HB3 ARG A 2 -12.219 -1.428 -2.447 1.00 0.59 H new ATOM 0 HG2 ARG A 2 -12.805 0.452 -3.736 1.00 1.27 H new ATOM 0 HG3 ARG A 2 -12.313 1.129 -2.197 1.00 1.27 H new ATOM 0 HD2 ARG A 2 -9.971 1.412 -3.250 1.00 2.13 H new ATOM 0 HD3 ARG A 2 -10.738 1.067 -4.787 1.00 2.13 H new ATOM 0 HE ARG A 2 -12.139 3.160 -3.328 1.00 2.80 H new ATOM 0 HH11 ARG A 2 -9.535 2.444 -5.617 1.00 4.17 H new ATOM 0 HH12 ARG A 2 -9.374 4.128 -6.127 1.00 4.17 H new ATOM 0 HH21 ARG A 2 -11.855 5.326 -3.943 1.00 4.44 H new ATOM 0 HH22 ARG A 2 -10.673 5.742 -5.190 1.00 4.44 H new ATOM 49 N TRP A 3 -8.700 0.899 -1.786 1.00 0.34 N ATOM 50 CA TRP A 3 -7.402 1.390 -2.227 1.00 0.29 C ATOM 51 C TRP A 3 -6.293 1.033 -1.238 1.00 0.22 C ATOM 52 O TRP A 3 -5.149 0.814 -1.638 1.00 0.20 O ATOM 53 CB TRP A 3 -7.454 2.902 -2.478 1.00 0.42 C ATOM 54 CG TRP A 3 -8.075 3.694 -1.365 1.00 0.53 C ATOM 55 CD1 TRP A 3 -9.404 3.810 -1.086 1.00 0.60 C ATOM 56 CD2 TRP A 3 -7.389 4.497 -0.400 1.00 0.65 C ATOM 57 NE1 TRP A 3 -9.588 4.621 0.005 1.00 0.75 N ATOM 58 CE2 TRP A 3 -8.364 5.061 0.442 1.00 0.79 C ATOM 59 CE3 TRP A 3 -6.043 4.788 -0.166 1.00 0.67 C ATOM 60 CZ2 TRP A 3 -8.032 5.900 1.501 1.00 0.95 C ATOM 61 CZ3 TRP A 3 -5.718 5.622 0.885 1.00 0.83 C ATOM 62 CH2 TRP A 3 -6.707 6.169 1.706 1.00 0.96 C ATOM 0 H TRP A 3 -9.327 1.625 -1.441 1.00 0.34 H new ATOM 0 HA TRP A 3 -7.163 0.893 -3.168 1.00 0.29 H new ATOM 0 HB2 TRP A 3 -6.440 3.265 -2.644 1.00 0.42 H new ATOM 0 HB3 TRP A 3 -8.013 3.087 -3.395 1.00 0.42 H new ATOM 0 HD1 TRP A 3 -10.197 3.333 -1.643 1.00 0.60 H new ATOM 0 HE1 TRP A 3 -10.488 4.858 0.423 1.00 0.75 H new ATOM 0 HE3 TRP A 3 -5.272 4.369 -0.795 1.00 0.67 H new ATOM 0 HZ2 TRP A 3 -8.794 6.324 2.139 1.00 0.95 H new ATOM 0 HZ3 TRP A 3 -4.681 5.856 1.076 1.00 0.83 H new ATOM 0 HH2 TRP A 3 -6.419 6.818 2.520 1.00 0.96 H new ATOM 73 N ARG A 4 -6.637 0.959 0.047 1.00 0.25 N ATOM 74 CA ARG A 4 -5.658 0.663 1.092 1.00 0.26 C ATOM 75 C ARG A 4 -4.979 -0.688 0.868 1.00 0.20 C ATOM 76 O ARG A 4 -3.834 -0.885 1.271 1.00 0.22 O ATOM 77 CB ARG A 4 -6.301 0.716 2.481 1.00 0.39 C ATOM 78 CG ARG A 4 -6.589 2.117 2.988 1.00 0.93 C ATOM 79 CD ARG A 4 -5.321 2.870 3.367 1.00 0.78 C ATOM 80 NE ARG A 4 -5.637 4.014 4.209 1.00 0.93 N ATOM 81 CZ ARG A 4 -4.731 4.854 4.710 1.00 1.11 C ATOM 82 NH1 ARG A 4 -3.446 4.692 4.437 1.00 1.09 N ATOM 83 NH2 ARG A 4 -5.118 5.869 5.471 1.00 1.91 N ATOM 0 H ARG A 4 -7.587 1.100 0.390 1.00 0.25 H new ATOM 0 HA ARG A 4 -4.889 1.434 1.038 1.00 0.26 H new ATOM 0 HB2 ARG A 4 -7.234 0.153 2.457 1.00 0.39 H new ATOM 0 HB3 ARG A 4 -5.644 0.214 3.191 1.00 0.39 H new ATOM 0 HG2 ARG A 4 -7.124 2.675 2.220 1.00 0.93 H new ATOM 0 HG3 ARG A 4 -7.246 2.058 3.855 1.00 0.93 H new ATOM 0 HD2 ARG A 4 -4.638 2.202 3.893 1.00 0.78 H new ATOM 0 HD3 ARG A 4 -4.808 3.206 2.466 1.00 0.78 H new ATOM 0 HE ARG A 4 -6.618 4.185 4.431 1.00 0.93 H new ATOM 0 HH11 ARG A 4 -3.145 3.921 3.841 1.00 1.09 H new ATOM 0 HH12 ARG A 4 -2.757 5.338 4.823 1.00 1.09 H new ATOM 0 HH21 ARG A 4 -6.108 6.007 5.673 1.00 1.91 H new ATOM 0 HH22 ARG A 4 -4.425 6.512 5.855 1.00 1.91 H new ATOM 97 N ARG A 5 -5.690 -1.614 0.234 1.00 0.22 N ATOM 98 CA ARG A 5 -5.141 -2.938 -0.063 1.00 0.29 C ATOM 99 C ARG A 5 -3.811 -2.833 -0.804 1.00 0.25 C ATOM 100 O ARG A 5 -2.780 -3.321 -0.332 1.00 0.32 O ATOM 101 CB ARG A 5 -6.118 -3.747 -0.914 1.00 0.37 C ATOM 102 CG ARG A 5 -7.363 -4.207 -0.176 1.00 0.90 C ATOM 103 CD ARG A 5 -8.259 -5.025 -1.094 1.00 0.89 C ATOM 104 NE ARG A 5 -9.373 -5.646 -0.379 1.00 1.49 N ATOM 105 CZ ARG A 5 -10.288 -6.427 -0.956 1.00 1.77 C ATOM 106 NH1 ARG A 5 -10.247 -6.656 -2.268 1.00 1.45 N ATOM 107 NH2 ARG A 5 -11.241 -6.980 -0.219 1.00 2.70 N ATOM 0 H ARG A 5 -6.649 -1.475 -0.086 1.00 0.22 H new ATOM 0 HA ARG A 5 -4.979 -3.442 0.890 1.00 0.29 H new ATOM 0 HB2 ARG A 5 -6.420 -3.144 -1.770 1.00 0.37 H new ATOM 0 HB3 ARG A 5 -5.600 -4.622 -1.307 1.00 0.37 H new ATOM 0 HG2 ARG A 5 -7.079 -4.804 0.690 1.00 0.90 H new ATOM 0 HG3 ARG A 5 -7.910 -3.342 0.199 1.00 0.90 H new ATOM 0 HD2 ARG A 5 -8.650 -4.382 -1.882 1.00 0.89 H new ATOM 0 HD3 ARG A 5 -7.666 -5.800 -1.580 1.00 0.89 H new ATOM 0 HE ARG A 5 -9.456 -5.471 0.623 1.00 1.49 H new ATOM 0 HH11 ARG A 5 -9.513 -6.233 -2.837 1.00 1.45 H new ATOM 0 HH12 ARG A 5 -10.949 -7.254 -2.704 1.00 1.45 H new ATOM 0 HH21 ARG A 5 -11.273 -6.808 0.786 1.00 2.70 H new ATOM 0 HH22 ARG A 5 -11.942 -7.578 -0.657 1.00 2.70 H new ATOM 121 N TRP A 6 -3.848 -2.191 -1.961 1.00 0.21 N ATOM 122 CA TRP A 6 -2.669 -2.045 -2.804 1.00 0.27 C ATOM 123 C TRP A 6 -1.709 -1.042 -2.175 1.00 0.22 C ATOM 124 O TRP A 6 -0.491 -1.157 -2.309 1.00 0.26 O ATOM 125 CB TRP A 6 -3.088 -1.589 -4.205 1.00 0.34 C ATOM 126 CG TRP A 6 -4.389 -2.187 -4.639 1.00 0.35 C ATOM 127 CD1 TRP A 6 -4.684 -3.516 -4.755 1.00 0.43 C ATOM 128 CD2 TRP A 6 -5.579 -1.477 -5.005 1.00 0.34 C ATOM 129 NE1 TRP A 6 -5.985 -3.675 -5.150 1.00 0.49 N ATOM 130 CE2 TRP A 6 -6.555 -2.439 -5.319 1.00 0.43 C ATOM 131 CE3 TRP A 6 -5.917 -0.119 -5.097 1.00 0.32 C ATOM 132 CZ2 TRP A 6 -7.846 -2.087 -5.713 1.00 0.48 C ATOM 133 CZ3 TRP A 6 -7.197 0.224 -5.490 1.00 0.37 C ATOM 134 CH2 TRP A 6 -8.146 -0.757 -5.794 1.00 0.44 C ATOM 0 H TRP A 6 -4.690 -1.759 -2.342 1.00 0.21 H new ATOM 0 HA TRP A 6 -2.160 -3.005 -2.890 1.00 0.27 H new ATOM 0 HB2 TRP A 6 -3.169 -0.502 -4.220 1.00 0.34 H new ATOM 0 HB3 TRP A 6 -2.311 -1.861 -4.919 1.00 0.34 H new ATOM 0 HD1 TRP A 6 -3.992 -4.323 -4.563 1.00 0.43 H new ATOM 0 HE1 TRP A 6 -6.455 -4.569 -5.295 1.00 0.49 H new ATOM 0 HE3 TRP A 6 -5.190 0.645 -4.865 1.00 0.32 H new ATOM 0 HZ2 TRP A 6 -8.583 -2.841 -5.946 1.00 0.48 H new ATOM 0 HZ3 TRP A 6 -7.469 1.267 -5.563 1.00 0.37 H new ATOM 0 HH2 TRP A 6 -9.137 -0.457 -6.099 1.00 0.44 H new ATOM 145 N TRP A 7 -2.292 -0.070 -1.476 1.00 0.17 N ATOM 146 CA TRP A 7 -1.552 0.942 -0.722 1.00 0.18 C ATOM 147 C TRP A 7 -0.516 0.297 0.204 1.00 0.16 C ATOM 148 O TRP A 7 0.657 0.671 0.199 1.00 0.19 O ATOM 149 CB TRP A 7 -2.564 1.753 0.093 1.00 0.20 C ATOM 150 CG TRP A 7 -1.986 2.837 0.942 1.00 0.34 C ATOM 151 CD1 TRP A 7 -1.473 2.713 2.201 1.00 0.44 C ATOM 152 CD2 TRP A 7 -1.905 4.220 0.607 1.00 0.51 C ATOM 153 NE1 TRP A 7 -1.066 3.937 2.664 1.00 0.62 N ATOM 154 CE2 TRP A 7 -1.323 4.879 1.702 1.00 0.65 C ATOM 155 CE3 TRP A 7 -2.263 4.964 -0.519 1.00 0.62 C ATOM 156 CZ2 TRP A 7 -1.094 6.250 1.705 1.00 0.85 C ATOM 157 CZ3 TRP A 7 -2.037 6.327 -0.516 1.00 0.81 C ATOM 158 CH2 TRP A 7 -1.458 6.959 0.590 1.00 0.91 C ATOM 0 H TRP A 7 -3.304 0.039 -1.416 1.00 0.17 H new ATOM 0 HA TRP A 7 -1.008 1.589 -1.411 1.00 0.18 H new ATOM 0 HB2 TRP A 7 -3.284 2.198 -0.594 1.00 0.20 H new ATOM 0 HB3 TRP A 7 -3.118 1.069 0.736 1.00 0.20 H new ATOM 0 HD1 TRP A 7 -1.399 1.787 2.751 1.00 0.44 H new ATOM 0 HE1 TRP A 7 -0.642 4.117 3.574 1.00 0.62 H new ATOM 0 HE3 TRP A 7 -2.709 4.483 -1.377 1.00 0.62 H new ATOM 0 HZ2 TRP A 7 -0.645 6.740 2.556 1.00 0.85 H new ATOM 0 HZ3 TRP A 7 -2.311 6.914 -1.380 1.00 0.81 H new ATOM 0 HH2 TRP A 7 -1.295 8.026 0.565 1.00 0.91 H new ATOM 169 N ARG A 8 -0.963 -0.684 0.984 1.00 0.16 N ATOM 170 CA ARG A 8 -0.107 -1.348 1.962 1.00 0.22 C ATOM 171 C ARG A 8 1.015 -2.121 1.277 1.00 0.20 C ATOM 172 O ARG A 8 2.143 -2.172 1.777 1.00 0.23 O ATOM 173 CB ARG A 8 -0.926 -2.302 2.835 1.00 0.36 C ATOM 174 CG ARG A 8 -2.069 -1.631 3.585 1.00 0.93 C ATOM 175 CD ARG A 8 -2.804 -2.611 4.486 1.00 1.11 C ATOM 176 NE ARG A 8 -3.340 -3.746 3.738 1.00 1.71 N ATOM 177 CZ ARG A 8 -4.217 -4.618 4.228 1.00 2.38 C ATOM 178 NH1 ARG A 8 -4.676 -4.485 5.470 1.00 2.43 N ATOM 179 NH2 ARG A 8 -4.629 -5.628 3.470 1.00 3.45 N ATOM 0 H ARG A 8 -1.919 -1.038 0.957 1.00 0.16 H new ATOM 0 HA ARG A 8 0.335 -0.575 2.591 1.00 0.22 H new ATOM 0 HB2 ARG A 8 -1.333 -3.094 2.206 1.00 0.36 H new ATOM 0 HB3 ARG A 8 -0.262 -2.778 3.557 1.00 0.36 H new ATOM 0 HG2 ARG A 8 -1.678 -0.809 4.184 1.00 0.93 H new ATOM 0 HG3 ARG A 8 -2.769 -1.199 2.870 1.00 0.93 H new ATOM 0 HD2 ARG A 8 -2.125 -2.974 5.258 1.00 1.11 H new ATOM 0 HD3 ARG A 8 -3.618 -2.095 4.995 1.00 1.11 H new ATOM 0 HE ARG A 8 -3.021 -3.878 2.778 1.00 1.71 H new ATOM 0 HH11 ARG A 8 -4.355 -3.711 6.052 1.00 2.43 H new ATOM 0 HH12 ARG A 8 -5.348 -5.157 5.840 1.00 2.43 H new ATOM 0 HH21 ARG A 8 -4.273 -5.731 2.520 1.00 3.45 H new ATOM 0 HH22 ARG A 8 -5.301 -6.301 3.838 1.00 3.45 H new ATOM 193 N ARG A 9 0.701 -2.720 0.134 1.00 0.21 N ATOM 194 CA ARG A 9 1.673 -3.524 -0.596 1.00 0.25 C ATOM 195 C ARG A 9 2.719 -2.637 -1.260 1.00 0.21 C ATOM 196 O ARG A 9 3.884 -3.012 -1.362 1.00 0.26 O ATOM 197 CB ARG A 9 0.973 -4.434 -1.608 1.00 0.33 C ATOM 198 CG ARG A 9 0.153 -5.518 -0.925 1.00 1.21 C ATOM 199 CD ARG A 9 -0.484 -6.490 -1.907 1.00 1.46 C ATOM 200 NE ARG A 9 -1.131 -7.596 -1.198 1.00 2.08 N ATOM 201 CZ ARG A 9 -2.048 -8.409 -1.726 1.00 2.69 C ATOM 202 NH1 ARG A 9 -2.461 -8.248 -2.977 1.00 2.94 N ATOM 203 NH2 ARG A 9 -2.543 -9.400 -0.993 1.00 3.48 N ATOM 0 H ARG A 9 -0.217 -2.664 -0.306 1.00 0.21 H new ATOM 0 HA ARG A 9 2.194 -4.166 0.114 1.00 0.25 H new ATOM 0 HB2 ARG A 9 0.323 -3.835 -2.246 1.00 0.33 H new ATOM 0 HB3 ARG A 9 1.718 -4.896 -2.256 1.00 0.33 H new ATOM 0 HG2 ARG A 9 0.793 -6.072 -0.238 1.00 1.21 H new ATOM 0 HG3 ARG A 9 -0.629 -5.051 -0.326 1.00 1.21 H new ATOM 0 HD2 ARG A 9 -1.218 -5.966 -2.520 1.00 1.46 H new ATOM 0 HD3 ARG A 9 0.276 -6.881 -2.584 1.00 1.46 H new ATOM 0 HE ARG A 9 -0.860 -7.757 -0.228 1.00 2.08 H new ATOM 0 HH11 ARG A 9 -2.077 -7.495 -3.548 1.00 2.94 H new ATOM 0 HH12 ARG A 9 -3.163 -8.877 -3.367 1.00 2.94 H new ATOM 0 HH21 ARG A 9 -2.222 -9.535 -0.034 1.00 3.48 H new ATOM 0 HH22 ARG A 9 -3.244 -10.026 -1.389 1.00 3.48 H new ATOM 217 N TRP A 10 2.299 -1.452 -1.690 1.00 0.18 N ATOM 218 CA TRP A 10 3.225 -0.449 -2.209 1.00 0.18 C ATOM 219 C TRP A 10 4.221 -0.030 -1.123 1.00 0.15 C ATOM 220 O TRP A 10 5.418 0.137 -1.383 1.00 0.15 O ATOM 221 CB TRP A 10 2.437 0.769 -2.732 1.00 0.24 C ATOM 222 CG TRP A 10 3.088 2.092 -2.446 1.00 0.27 C ATOM 223 CD1 TRP A 10 2.863 2.888 -1.360 1.00 0.32 C ATOM 224 CD2 TRP A 10 4.061 2.777 -3.245 1.00 0.33 C ATOM 225 NE1 TRP A 10 3.647 4.008 -1.423 1.00 0.39 N ATOM 226 CE2 TRP A 10 4.386 3.969 -2.569 1.00 0.39 C ATOM 227 CE3 TRP A 10 4.695 2.501 -4.461 1.00 0.39 C ATOM 228 CZ2 TRP A 10 5.315 4.881 -3.068 1.00 0.48 C ATOM 229 CZ3 TRP A 10 5.613 3.407 -4.956 1.00 0.49 C ATOM 230 CH2 TRP A 10 5.917 4.585 -4.258 1.00 0.53 C ATOM 0 H TRP A 10 1.321 -1.161 -1.690 1.00 0.18 H new ATOM 0 HA TRP A 10 3.790 -0.879 -3.036 1.00 0.18 H new ATOM 0 HB2 TRP A 10 2.305 0.667 -3.809 1.00 0.24 H new ATOM 0 HB3 TRP A 10 1.442 0.762 -2.287 1.00 0.24 H new ATOM 0 HD1 TRP A 10 2.166 2.666 -0.565 1.00 0.32 H new ATOM 0 HE1 TRP A 10 3.674 4.752 -0.726 1.00 0.39 H new ATOM 0 HE3 TRP A 10 4.471 1.595 -5.004 1.00 0.39 H new ATOM 0 HZ2 TRP A 10 5.550 5.789 -2.533 1.00 0.48 H new ATOM 0 HZ3 TRP A 10 6.105 3.205 -5.896 1.00 0.49 H new ATOM 0 HH2 TRP A 10 6.642 5.272 -4.670 1.00 0.53 H new ATOM 241 N TRP A 11 3.711 0.118 0.092 1.00 0.16 N ATOM 242 CA TRP A 11 4.500 0.596 1.223 1.00 0.17 C ATOM 243 C TRP A 11 5.684 -0.332 1.509 1.00 0.14 C ATOM 244 O TRP A 11 6.838 0.096 1.462 1.00 0.18 O ATOM 245 CB TRP A 11 3.597 0.714 2.456 1.00 0.23 C ATOM 246 CG TRP A 11 3.962 1.843 3.370 1.00 0.36 C ATOM 247 CD1 TRP A 11 3.232 2.970 3.611 1.00 0.48 C ATOM 248 CD2 TRP A 11 5.142 1.954 4.161 1.00 0.43 C ATOM 249 NE1 TRP A 11 3.892 3.779 4.502 1.00 0.61 N ATOM 250 CE2 TRP A 11 5.069 3.171 4.860 1.00 0.58 C ATOM 251 CE3 TRP A 11 6.253 1.137 4.346 1.00 0.44 C ATOM 252 CZ2 TRP A 11 6.072 3.588 5.734 1.00 0.71 C ATOM 253 CZ3 TRP A 11 7.249 1.546 5.210 1.00 0.57 C ATOM 254 CH2 TRP A 11 7.152 2.763 5.899 1.00 0.69 C ATOM 0 H TRP A 11 2.739 -0.089 0.323 1.00 0.16 H new ATOM 0 HA TRP A 11 4.908 1.576 0.976 1.00 0.17 H new ATOM 0 HB2 TRP A 11 2.566 0.844 2.128 1.00 0.23 H new ATOM 0 HB3 TRP A 11 3.638 -0.221 3.015 1.00 0.23 H new ATOM 0 HD1 TRP A 11 2.274 3.193 3.165 1.00 0.48 H new ATOM 0 HE1 TRP A 11 3.562 4.682 4.842 1.00 0.61 H new ATOM 0 HE3 TRP A 11 6.335 0.197 3.821 1.00 0.44 H new ATOM 0 HZ2 TRP A 11 6.000 4.528 6.262 1.00 0.71 H new ATOM 0 HZ3 TRP A 11 8.116 0.919 5.357 1.00 0.57 H new ATOM 0 HH2 TRP A 11 7.944 3.055 6.573 1.00 0.69 H new ATOM 265 N ARG A 12 5.397 -1.603 1.782 1.00 0.16 N ATOM 266 CA ARG A 12 6.434 -2.545 2.194 1.00 0.22 C ATOM 267 C ARG A 12 7.446 -2.796 1.072 1.00 0.21 C ATOM 268 O ARG A 12 8.622 -3.046 1.333 1.00 0.27 O ATOM 269 CB ARG A 12 5.809 -3.866 2.667 1.00 0.33 C ATOM 270 CG ARG A 12 6.836 -4.915 3.074 1.00 1.49 C ATOM 271 CD ARG A 12 7.752 -4.412 4.185 1.00 1.87 C ATOM 272 NE ARG A 12 7.083 -4.368 5.484 1.00 2.29 N ATOM 273 CZ ARG A 12 7.287 -3.419 6.399 1.00 2.74 C ATOM 274 NH1 ARG A 12 8.071 -2.386 6.131 1.00 3.00 N ATOM 275 NH2 ARG A 12 6.703 -3.499 7.586 1.00 3.27 N ATOM 0 H ARG A 12 4.460 -2.002 1.726 1.00 0.16 H new ATOM 0 HA ARG A 12 6.973 -2.097 3.029 1.00 0.22 H new ATOM 0 HB2 ARG A 12 5.152 -3.665 3.513 1.00 0.33 H new ATOM 0 HB3 ARG A 12 5.186 -4.270 1.869 1.00 0.33 H new ATOM 0 HG2 ARG A 12 6.322 -5.816 3.407 1.00 1.49 H new ATOM 0 HG3 ARG A 12 7.435 -5.192 2.207 1.00 1.49 H new ATOM 0 HD2 ARG A 12 8.626 -5.059 4.252 1.00 1.87 H new ATOM 0 HD3 ARG A 12 8.112 -3.415 3.931 1.00 1.87 H new ATOM 0 HE ARG A 12 6.418 -5.110 5.705 1.00 2.29 H new ATOM 0 HH11 ARG A 12 8.524 -2.312 5.220 1.00 3.00 H new ATOM 0 HH12 ARG A 12 8.222 -1.664 6.836 1.00 3.00 H new ATOM 0 HH21 ARG A 12 6.095 -4.289 7.803 1.00 3.27 H new ATOM 0 HH22 ARG A 12 6.862 -2.771 8.283 1.00 3.27 H new ATOM 289 N ARG A 13 6.989 -2.740 -0.172 1.00 0.18 N ATOM 290 CA ARG A 13 7.873 -2.953 -1.310 1.00 0.22 C ATOM 291 C ARG A 13 8.803 -1.761 -1.524 1.00 0.21 C ATOM 292 O ARG A 13 10.024 -1.900 -1.456 1.00 0.25 O ATOM 293 CB ARG A 13 7.076 -3.227 -2.586 1.00 0.28 C ATOM 294 CG ARG A 13 6.304 -4.530 -2.549 1.00 0.93 C ATOM 295 CD ARG A 13 5.536 -4.757 -3.840 1.00 1.38 C ATOM 296 NE ARG A 13 4.743 -5.982 -3.799 1.00 1.86 N ATOM 297 CZ ARG A 13 3.697 -6.221 -4.592 1.00 2.76 C ATOM 298 NH1 ARG A 13 3.297 -5.315 -5.481 1.00 3.47 N ATOM 299 NH2 ARG A 13 3.037 -7.366 -4.481 1.00 3.35 N ATOM 0 H ARG A 13 6.017 -2.550 -0.418 1.00 0.18 H new ATOM 0 HA ARG A 13 8.481 -3.829 -1.084 1.00 0.22 H new ATOM 0 HB2 ARG A 13 6.379 -2.406 -2.753 1.00 0.28 H new ATOM 0 HB3 ARG A 13 7.759 -3.243 -3.435 1.00 0.28 H new ATOM 0 HG2 ARG A 13 6.993 -5.358 -2.384 1.00 0.93 H new ATOM 0 HG3 ARG A 13 5.610 -4.520 -1.708 1.00 0.93 H new ATOM 0 HD2 ARG A 13 4.880 -3.907 -4.025 1.00 1.38 H new ATOM 0 HD3 ARG A 13 6.236 -4.807 -4.674 1.00 1.38 H new ATOM 0 HE ARG A 13 5.005 -6.699 -3.123 1.00 1.86 H new ATOM 0 HH11 ARG A 13 3.792 -4.427 -5.562 1.00 3.47 H new ATOM 0 HH12 ARG A 13 2.496 -5.509 -6.082 1.00 3.47 H new ATOM 0 HH21 ARG A 13 3.330 -8.059 -3.792 1.00 3.35 H new ATOM 0 HH22 ARG A 13 2.237 -7.554 -5.085 1.00 3.35 H new ATOM 313 N TRP A 14 8.225 -0.595 -1.793 1.00 0.20 N ATOM 314 CA TRP A 14 9.009 0.573 -2.169 1.00 0.24 C ATOM 315 C TRP A 14 9.755 1.160 -0.973 1.00 0.21 C ATOM 316 O TRP A 14 10.978 1.294 -1.001 1.00 0.27 O ATOM 317 CB TRP A 14 8.112 1.631 -2.809 1.00 0.31 C ATOM 318 CG TRP A 14 8.876 2.662 -3.575 1.00 0.42 C ATOM 319 CD1 TRP A 14 9.202 2.620 -4.900 1.00 0.54 C ATOM 320 CD2 TRP A 14 9.413 3.887 -3.065 1.00 0.48 C ATOM 321 NE1 TRP A 14 9.907 3.742 -5.245 1.00 0.64 N ATOM 322 CE2 TRP A 14 10.050 4.535 -4.136 1.00 0.60 C ATOM 323 CE3 TRP A 14 9.415 4.500 -1.806 1.00 0.49 C ATOM 324 CZ2 TRP A 14 10.682 5.764 -3.989 1.00 0.70 C ATOM 325 CZ3 TRP A 14 10.045 5.719 -1.662 1.00 0.62 C ATOM 326 CH2 TRP A 14 10.672 6.339 -2.749 1.00 0.71 C ATOM 0 H TRP A 14 7.218 -0.435 -1.757 1.00 0.20 H new ATOM 0 HA TRP A 14 9.754 0.252 -2.897 1.00 0.24 H new ATOM 0 HB2 TRP A 14 7.403 1.142 -3.477 1.00 0.31 H new ATOM 0 HB3 TRP A 14 7.529 2.123 -2.031 1.00 0.31 H new ATOM 0 HD1 TRP A 14 8.942 1.819 -5.577 1.00 0.54 H new ATOM 0 HE1 TRP A 14 10.267 3.953 -6.176 1.00 0.64 H new ATOM 0 HE3 TRP A 14 8.932 4.027 -0.963 1.00 0.49 H new ATOM 0 HZ2 TRP A 14 11.164 6.248 -4.825 1.00 0.70 H new ATOM 0 HZ3 TRP A 14 10.054 6.202 -0.696 1.00 0.62 H new ATOM 0 HH2 TRP A 14 11.158 7.292 -2.605 1.00 0.71 H new ATOM 337 N ARG A 15 9.017 1.512 0.071 1.00 0.20 N ATOM 338 CA ARG A 15 9.607 2.118 1.258 1.00 0.22 C ATOM 339 C ARG A 15 10.378 1.083 2.063 1.00 0.26 C ATOM 340 O ARG A 15 11.575 1.240 2.310 1.00 0.44 O ATOM 341 CB ARG A 15 8.534 2.758 2.144 1.00 0.41 C ATOM 342 CG ARG A 15 8.009 4.099 1.649 1.00 0.57 C ATOM 343 CD ARG A 15 6.880 3.947 0.641 1.00 0.40 C ATOM 344 NE ARG A 15 6.353 5.245 0.228 1.00 0.46 N ATOM 345 CZ ARG A 15 5.384 5.898 0.872 1.00 0.82 C ATOM 346 NH1 ARG A 15 4.825 5.371 1.960 1.00 1.35 N ATOM 347 NH2 ARG A 15 4.985 7.083 0.436 1.00 0.88 N ATOM 0 H ARG A 15 8.006 1.388 0.120 1.00 0.20 H new ATOM 0 HA ARG A 15 10.293 2.896 0.922 1.00 0.22 H new ATOM 0 HB2 ARG A 15 7.696 2.066 2.232 1.00 0.41 H new ATOM 0 HB3 ARG A 15 8.943 2.892 3.145 1.00 0.41 H new ATOM 0 HG2 ARG A 15 7.657 4.684 2.499 1.00 0.57 H new ATOM 0 HG3 ARG A 15 8.825 4.659 1.193 1.00 0.57 H new ATOM 0 HD2 ARG A 15 7.242 3.405 -0.233 1.00 0.40 H new ATOM 0 HD3 ARG A 15 6.079 3.350 1.077 1.00 0.40 H new ATOM 0 HE ARG A 15 6.751 5.679 -0.605 1.00 0.46 H new ATOM 0 HH11 ARG A 15 5.137 4.463 2.305 1.00 1.35 H new ATOM 0 HH12 ARG A 15 4.085 5.875 2.448 1.00 1.35 H new ATOM 0 HH21 ARG A 15 5.418 7.495 -0.391 1.00 0.88 H new ATOM 0 HH22 ARG A 15 4.244 7.584 0.927 1.00 0.88 H new ATOM 361 N ARG A 16 9.667 0.027 2.451 1.00 0.40 N ATOM 362 CA ARG A 16 10.224 -1.055 3.258 1.00 0.55 C ATOM 363 C ARG A 16 10.676 -0.536 4.621 1.00 1.46 C ATOM 364 O ARG A 16 9.804 -0.292 5.475 1.00 2.20 O ATOM 365 CB ARG A 16 11.380 -1.730 2.527 1.00 1.14 C ATOM 366 CG ARG A 16 11.842 -3.016 3.189 1.00 2.07 C ATOM 367 CD ARG A 16 12.933 -3.700 2.387 1.00 2.76 C ATOM 368 NE ARG A 16 13.314 -4.978 2.978 1.00 3.02 N ATOM 369 CZ ARG A 16 14.159 -5.837 2.421 1.00 3.81 C ATOM 370 NH1 ARG A 16 14.753 -5.551 1.263 1.00 4.43 N ATOM 371 NH2 ARG A 16 14.424 -6.975 3.041 1.00 4.37 N ATOM 372 OXT ARG A 16 11.893 -0.378 4.837 1.00 2.24 O ATOM 0 H ARG A 16 8.684 -0.103 2.213 1.00 0.40 H new ATOM 0 HA ARG A 16 9.442 -1.797 3.420 1.00 0.55 H new ATOM 0 HB2 ARG A 16 11.076 -1.946 1.503 1.00 1.14 H new ATOM 0 HB3 ARG A 16 12.219 -1.037 2.471 1.00 1.14 H new ATOM 0 HG2 ARG A 16 12.210 -2.797 4.191 1.00 2.07 H new ATOM 0 HG3 ARG A 16 10.995 -3.692 3.301 1.00 2.07 H new ATOM 0 HD2 ARG A 16 12.588 -3.859 1.365 1.00 2.76 H new ATOM 0 HD3 ARG A 16 13.806 -3.050 2.331 1.00 2.76 H new ATOM 0 HE ARG A 16 12.904 -5.228 3.878 1.00 3.02 H new ATOM 0 HH11 ARG A 16 14.560 -4.665 0.796 1.00 4.43 H new ATOM 0 HH12 ARG A 16 15.401 -6.218 0.844 1.00 4.43 H new ATOM 0 HH21 ARG A 16 13.981 -7.183 3.936 1.00 4.37 H new ATOM 0 HH22 ARG A 16 15.071 -7.644 2.624 1.00 4.37 H new TER 386 ARG A 16