USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 99 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 51 N TRP A 4 -6.081 -0.318 3.583 1.00 0.00 N ATOM 52 CA TRP A 4 -5.620 -1.694 3.241 1.00 0.00 C ATOM 53 C TRP A 4 -4.747 -1.652 1.989 1.00 0.00 C ATOM 54 O TRP A 4 -3.583 -2.001 2.015 1.00 0.00 O ATOM 55 CB TRP A 4 -6.896 -2.494 2.979 1.00 0.00 C ATOM 56 CG TRP A 4 -6.731 -3.873 3.531 1.00 0.00 C ATOM 57 CD1 TRP A 4 -7.547 -4.448 4.442 1.00 0.00 C ATOM 58 CD2 TRP A 4 -5.699 -4.854 3.226 1.00 0.00 C ATOM 59 NE1 TRP A 4 -7.083 -5.724 4.714 1.00 0.00 N ATOM 60 CE2 TRP A 4 -5.947 -6.020 3.989 1.00 0.00 C ATOM 61 CE3 TRP A 4 -4.585 -4.846 2.369 1.00 0.00 C ATOM 62 CZ2 TRP A 4 -5.117 -7.138 3.903 1.00 0.00 C ATOM 63 CZ3 TRP A 4 -3.747 -5.970 2.281 1.00 0.00 C ATOM 64 CH2 TRP A 4 -4.013 -7.114 3.046 1.00 0.00 C ATOM 0 HA TRP A 4 -5.023 -2.140 4.036 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -7.750 -2.002 3.445 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -7.098 -2.539 1.909 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -8.418 -3.988 4.885 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.527 -6.367 5.370 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -4.372 -3.970 1.774 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -5.326 -8.017 4.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.893 -5.953 1.620 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -3.366 -7.976 2.973 1.00 0.00 H new ATOM 75 N LYS A 5 -5.299 -1.212 0.894 1.00 0.00 N ATOM 76 CA LYS A 5 -4.500 -1.127 -0.362 1.00 0.00 C ATOM 77 C LYS A 5 -3.451 -0.018 -0.236 1.00 0.00 C ATOM 78 O LYS A 5 -2.625 0.173 -1.107 1.00 0.00 O ATOM 79 CB LYS A 5 -5.513 -0.792 -1.458 1.00 0.00 C ATOM 80 CG LYS A 5 -6.294 0.463 -1.066 1.00 0.00 C ATOM 81 CD LYS A 5 -7.765 0.100 -0.846 1.00 0.00 C ATOM 82 CE LYS A 5 -8.290 -0.670 -2.060 1.00 0.00 C ATOM 83 NZ LYS A 5 -9.533 0.047 -2.461 1.00 0.00 N ATOM 0 H LYS A 5 -6.269 -0.907 0.813 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.965 -2.051 -0.579 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.999 -0.632 -2.406 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.197 -1.628 -1.603 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.875 0.896 -0.158 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.207 1.217 -1.848 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.870 -0.505 0.055 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.354 1.004 -0.693 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.560 -0.677 -2.869 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -8.498 -1.710 -1.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -9.953 -0.422 -3.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.212 0.032 -1.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.303 1.032 -2.701 1.00 0.00 H new ATOM 97 N TRP A 6 -3.475 0.710 0.849 1.00 0.00 N ATOM 98 CA TRP A 6 -2.471 1.803 1.036 1.00 0.00 C ATOM 99 C TRP A 6 -1.177 1.219 1.611 1.00 0.00 C ATOM 100 O TRP A 6 -0.093 1.508 1.144 1.00 0.00 O ATOM 101 CB TRP A 6 -3.095 2.798 2.027 1.00 0.00 C ATOM 102 CG TRP A 6 -3.085 4.168 1.428 1.00 0.00 C ATOM 103 CD1 TRP A 6 -4.162 4.986 1.334 1.00 0.00 C ATOM 104 CD2 TRP A 6 -1.968 4.893 0.840 1.00 0.00 C ATOM 105 NE1 TRP A 6 -3.772 6.166 0.725 1.00 0.00 N ATOM 106 CE2 TRP A 6 -2.429 6.157 0.401 1.00 0.00 C ATOM 107 CE3 TRP A 6 -0.610 4.579 0.647 1.00 0.00 C ATOM 108 CZ2 TRP A 6 -1.574 7.077 -0.208 1.00 0.00 C ATOM 109 CZ3 TRP A 6 0.253 5.503 0.034 1.00 0.00 C ATOM 110 CH2 TRP A 6 -0.228 6.749 -0.392 1.00 0.00 C ATOM 0 H TRP A 6 -4.143 0.597 1.612 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.226 2.292 0.093 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.116 2.500 2.264 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.537 2.794 2.963 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -5.159 4.755 1.678 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.400 6.948 0.538 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.229 3.622 0.972 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -1.950 8.035 -0.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.293 5.252 -0.110 1.00 0.00 H new ATOM 0 HH2 TRP A 6 0.441 7.455 -0.862 1.00 0.00 H new ATOM 121 N ALA A 7 -1.283 0.395 2.619 1.00 0.00 N ATOM 122 CA ALA A 7 -0.062 -0.211 3.220 1.00 0.00 C ATOM 123 C ALA A 7 0.772 -0.896 2.134 1.00 0.00 C ATOM 124 O ALA A 7 1.978 -1.001 2.236 1.00 0.00 O ATOM 125 CB ALA A 7 -0.585 -1.239 4.224 1.00 0.00 C ATOM 0 H ALA A 7 -2.163 0.116 3.052 1.00 0.00 H new ATOM 0 HA ALA A 7 0.580 0.531 3.695 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.256 -1.732 4.712 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.196 -0.737 4.974 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.188 -1.982 3.703 1.00 0.00 H new ATOM 131 N TRP A 8 0.137 -1.360 1.093 1.00 0.00 N ATOM 132 CA TRP A 8 0.891 -2.036 -0.001 1.00 0.00 C ATOM 133 C TRP A 8 2.159 -1.254 -0.323 1.00 0.00 C ATOM 134 O TRP A 8 3.240 -1.575 0.129 1.00 0.00 O ATOM 135 CB TRP A 8 -0.052 -2.019 -1.210 1.00 0.00 C ATOM 136 CG TRP A 8 0.732 -2.159 -2.488 1.00 0.00 C ATOM 137 CD1 TRP A 8 0.830 -1.218 -3.456 1.00 0.00 C ATOM 138 CD2 TRP A 8 1.528 -3.287 -2.944 1.00 0.00 C ATOM 139 NE1 TRP A 8 1.615 -1.708 -4.483 1.00 0.00 N ATOM 140 CE2 TRP A 8 2.071 -2.981 -4.214 1.00 0.00 C ATOM 141 CE3 TRP A 8 1.821 -4.535 -2.385 1.00 0.00 C ATOM 142 CZ2 TRP A 8 2.875 -3.888 -4.904 1.00 0.00 C ATOM 143 CZ3 TRP A 8 2.631 -5.454 -3.072 1.00 0.00 C ATOM 144 CH2 TRP A 8 3.155 -5.132 -4.332 1.00 0.00 C ATOM 0 H TRP A 8 -0.872 -1.300 0.952 1.00 0.00 H new ATOM 0 HA TRP A 8 1.190 -3.047 0.274 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -0.774 -2.831 -1.128 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -0.619 -1.088 -1.224 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.369 -0.242 -3.430 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.830 -1.191 -5.335 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.421 -4.795 -1.416 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 3.278 -3.631 -5.873 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.851 -6.413 -2.628 1.00 0.00 H new ATOM 0 HH2 TRP A 8 3.773 -5.843 -4.859 1.00 0.00 H new ATOM 155 N TRP A 9 2.028 -0.238 -1.122 1.00 0.00 N ATOM 156 CA TRP A 9 3.214 0.560 -1.507 1.00 0.00 C ATOM 157 C TRP A 9 4.110 0.816 -0.289 1.00 0.00 C ATOM 158 O TRP A 9 5.303 1.008 -0.418 1.00 0.00 O ATOM 159 CB TRP A 9 2.648 1.861 -2.073 1.00 0.00 C ATOM 160 CG TRP A 9 3.750 2.635 -2.718 1.00 0.00 C ATOM 161 CD1 TRP A 9 4.060 2.615 -4.033 1.00 0.00 C ATOM 162 CD2 TRP A 9 4.693 3.537 -2.088 1.00 0.00 C ATOM 163 NE1 TRP A 9 5.140 3.456 -4.248 1.00 0.00 N ATOM 164 CE2 TRP A 9 5.565 4.048 -3.074 1.00 0.00 C ATOM 165 CE3 TRP A 9 4.864 3.952 -0.765 1.00 0.00 C ATOM 166 CZ2 TRP A 9 6.581 4.948 -2.749 1.00 0.00 C ATOM 167 CZ3 TRP A 9 5.883 4.854 -0.428 1.00 0.00 C ATOM 168 CH2 TRP A 9 6.743 5.354 -1.419 1.00 0.00 C ATOM 0 H TRP A 9 1.145 0.074 -1.526 1.00 0.00 H new ATOM 0 HA TRP A 9 3.841 0.048 -2.237 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.865 1.645 -2.800 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.191 2.450 -1.277 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.550 2.039 -4.791 1.00 0.00 H new ATOM 0 HE1 TRP A 9 5.568 3.618 -5.160 1.00 0.00 H new ATOM 0 HE3 TRP A 9 4.206 3.575 0.004 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 7.237 5.328 -3.518 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 6.007 5.166 0.599 1.00 0.00 H new ATOM 0 HH2 TRP A 9 7.527 6.049 -1.156 1.00 0.00 H new ATOM 179 N ALA A 10 3.553 0.806 0.893 1.00 0.00 N ATOM 180 CA ALA A 10 4.389 1.032 2.111 1.00 0.00 C ATOM 181 C ALA A 10 5.353 -0.139 2.300 1.00 0.00 C ATOM 182 O ALA A 10 6.461 0.025 2.770 1.00 0.00 O ATOM 183 CB ALA A 10 3.392 1.110 3.267 1.00 0.00 C ATOM 0 H ALA A 10 2.560 0.652 1.069 1.00 0.00 H new ATOM 0 HA ALA A 10 4.995 1.936 2.043 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.930 1.275 4.201 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.700 1.935 3.096 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.834 0.176 3.330 1.00 0.00 H new ATOM 189 N TRP A 11 4.943 -1.319 1.924 1.00 0.00 N ATOM 190 CA TRP A 11 5.840 -2.500 2.067 1.00 0.00 C ATOM 191 C TRP A 11 7.003 -2.381 1.075 1.00 0.00 C ATOM 192 O TRP A 11 8.150 -2.616 1.400 1.00 0.00 O ATOM 193 CB TRP A 11 4.948 -3.714 1.733 1.00 0.00 C ATOM 194 CG TRP A 11 5.250 -4.225 0.350 1.00 0.00 C ATOM 195 CD1 TRP A 11 4.503 -3.993 -0.752 1.00 0.00 C ATOM 196 CD2 TRP A 11 6.384 -5.026 -0.090 1.00 0.00 C ATOM 197 NE1 TRP A 11 5.104 -4.606 -1.836 1.00 0.00 N ATOM 198 CE2 TRP A 11 6.263 -5.258 -1.479 1.00 0.00 C ATOM 199 CE3 TRP A 11 7.491 -5.572 0.576 1.00 0.00 C ATOM 200 CZ2 TRP A 11 7.208 -6.006 -2.182 1.00 0.00 C ATOM 201 CZ3 TRP A 11 8.447 -6.325 -0.124 1.00 0.00 C ATOM 202 CH2 TRP A 11 8.305 -6.542 -1.502 1.00 0.00 C ATOM 0 H TRP A 11 4.026 -1.516 1.524 1.00 0.00 H new ATOM 0 HA TRP A 11 6.277 -2.587 3.062 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.113 -4.506 2.464 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.898 -3.431 1.801 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.587 -3.422 -0.781 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.733 -4.578 -2.786 1.00 0.00 H new ATOM 0 HE3 TRP A 11 7.609 -5.412 1.637 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 7.093 -6.169 -3.243 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 9.295 -6.739 0.401 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.042 -7.122 -2.037 1.00 0.00 H new ATOM 213 N ARG A 12 6.690 -2.036 -0.142 1.00 0.00 N ATOM 214 CA ARG A 12 7.741 -1.916 -1.189 1.00 0.00 C ATOM 215 C ARG A 12 8.933 -1.116 -0.656 1.00 0.00 C ATOM 216 O ARG A 12 10.051 -1.280 -1.100 1.00 0.00 O ATOM 217 CB ARG A 12 7.069 -1.176 -2.348 1.00 0.00 C ATOM 218 CG ARG A 12 5.896 -2.006 -2.889 1.00 0.00 C ATOM 219 CD ARG A 12 5.283 -1.291 -4.095 1.00 0.00 C ATOM 220 NE ARG A 12 6.175 -1.630 -5.238 1.00 0.00 N ATOM 221 CZ ARG A 12 6.799 -0.683 -5.883 1.00 0.00 C ATOM 222 NH1 ARG A 12 7.267 0.349 -5.236 1.00 0.00 N ATOM 223 NH2 ARG A 12 6.954 -0.767 -7.176 1.00 0.00 N ATOM 0 H ARG A 12 5.742 -1.830 -0.459 1.00 0.00 H new ATOM 0 HA ARG A 12 8.126 -2.888 -1.498 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.712 -0.203 -2.011 1.00 0.00 H new ATOM 0 HB3 ARG A 12 7.793 -0.993 -3.142 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.241 -2.999 -3.177 1.00 0.00 H new ATOM 0 HG3 ARG A 12 5.144 -2.143 -2.112 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.263 -1.628 -4.277 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.239 -0.214 -3.935 1.00 0.00 H new ATOM 0 HE ARG A 12 6.298 -2.603 -5.517 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.145 0.416 -4.226 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.755 1.089 -5.741 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.587 -1.573 -7.682 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.442 -0.027 -7.680 1.00 0.00 H new ATOM 237 N ARG A 13 8.702 -0.252 0.295 1.00 0.00 N ATOM 238 CA ARG A 13 9.823 0.557 0.855 1.00 0.00 C ATOM 239 C ARG A 13 10.850 -0.359 1.528 1.00 0.00 C ATOM 240 O ARG A 13 12.042 -0.165 1.390 1.00 0.00 O ATOM 241 CB ARG A 13 9.170 1.479 1.885 1.00 0.00 C ATOM 242 CG ARG A 13 10.212 2.465 2.418 1.00 0.00 C ATOM 243 CD ARG A 13 9.502 3.608 3.151 1.00 0.00 C ATOM 244 NE ARG A 13 9.287 3.100 4.537 1.00 0.00 N ATOM 245 CZ ARG A 13 10.196 3.301 5.452 1.00 0.00 C ATOM 246 NH1 ARG A 13 10.440 4.511 5.875 1.00 0.00 N ATOM 247 NH2 ARG A 13 10.861 2.291 5.943 1.00 0.00 N ATOM 0 H ARG A 13 7.787 -0.071 0.708 1.00 0.00 H new ATOM 0 HA ARG A 13 10.353 1.118 0.085 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.340 2.020 1.430 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.756 0.892 2.705 1.00 0.00 H new ATOM 0 HG2 ARG A 13 10.899 1.956 3.094 1.00 0.00 H new ATOM 0 HG3 ARG A 13 10.809 2.860 1.596 1.00 0.00 H new ATOM 0 HD2 ARG A 13 10.108 4.514 3.152 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.556 3.858 2.671 1.00 0.00 H new ATOM 0 HE ARG A 13 8.431 2.596 4.769 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.920 5.300 5.491 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.150 4.668 6.590 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.670 1.345 5.612 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.571 2.447 6.658 1.00 0.00 H new