USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 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 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 163:sc= -0.0366 (180deg=-0.366) USER MOD ----------------------------------------------------------------- ATOM 61 N PHE A 4 4.413 1.443 -2.173 1.00 0.00 N ATOM 62 CA PHE A 4 3.189 1.720 -2.852 1.00 0.00 C ATOM 63 C PHE A 4 2.009 1.806 -1.892 1.00 0.00 C ATOM 64 O PHE A 4 2.049 1.284 -0.775 1.00 0.00 O ATOM 65 CB PHE A 4 2.961 0.691 -3.977 1.00 0.00 C ATOM 66 CG PHE A 4 2.983 -0.757 -3.543 1.00 0.00 C ATOM 67 CD1 PHE A 4 4.158 -1.494 -3.583 1.00 0.00 C ATOM 68 CD2 PHE A 4 1.836 -1.376 -3.107 1.00 0.00 C ATOM 69 CE1 PHE A 4 4.178 -2.818 -3.193 1.00 0.00 C ATOM 70 CE2 PHE A 4 1.846 -2.696 -2.714 1.00 0.00 C ATOM 71 CZ PHE A 4 3.019 -3.420 -2.755 1.00 0.00 C ATOM 0 HA PHE A 4 3.268 2.705 -3.312 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.999 0.898 -4.446 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.726 0.836 -4.740 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.069 -1.025 -3.924 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.912 -0.818 -3.072 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.099 -3.380 -3.231 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.934 -3.164 -2.373 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.029 -4.455 -2.445 1.00 0.00 H new ATOM 81 N ARG A 5 0.982 2.468 -2.332 1.00 0.00 N ATOM 82 CA ARG A 5 -0.199 2.709 -1.548 1.00 0.00 C ATOM 83 C ARG A 5 -1.329 1.814 -2.026 1.00 0.00 C ATOM 84 O ARG A 5 -1.802 1.946 -3.155 1.00 0.00 O ATOM 85 CB ARG A 5 -0.580 4.186 -1.689 1.00 0.00 C ATOM 86 CG ARG A 5 -1.840 4.619 -0.972 1.00 0.00 C ATOM 87 CD ARG A 5 -2.056 6.111 -1.168 1.00 0.00 C ATOM 88 NE ARG A 5 -3.313 6.581 -0.575 1.00 0.00 N ATOM 89 CZ ARG A 5 -3.400 7.439 0.454 1.00 0.00 C ATOM 90 NH1 ARG A 5 -2.299 7.910 1.038 1.00 0.00 N ATOM 91 NH2 ARG A 5 -4.590 7.830 0.881 1.00 0.00 N ATOM 0 H ARG A 5 0.938 2.867 -3.270 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.010 2.481 -0.499 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.249 4.791 -1.322 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.694 4.411 -2.749 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.697 4.065 -1.355 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.762 4.390 0.091 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.223 6.656 -0.725 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.054 6.338 -2.234 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.184 6.230 -0.973 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.380 7.619 0.704 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.375 8.562 1.819 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.435 7.480 0.429 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.663 8.482 1.662 1.00 0.00 H new ATOM 105 N VAL A 6 -1.741 0.900 -1.191 1.00 0.00 N ATOM 106 CA VAL A 6 -2.835 0.011 -1.518 1.00 0.00 C ATOM 107 C VAL A 6 -4.086 0.516 -0.827 1.00 0.00 C ATOM 108 O VAL A 6 -4.064 0.786 0.373 1.00 0.00 O ATOM 109 CB VAL A 6 -2.547 -1.457 -1.091 1.00 0.00 C ATOM 110 CG1 VAL A 6 -3.712 -2.367 -1.429 1.00 0.00 C ATOM 111 CG2 VAL A 6 -1.306 -1.965 -1.766 1.00 0.00 C ATOM 0 H VAL A 6 -1.334 0.746 -0.268 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.966 0.007 -2.600 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.402 -1.463 -0.011 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.480 -3.386 -1.118 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.605 -2.023 -0.908 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.889 -2.347 -2.504 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.118 -2.993 -1.457 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.440 -1.930 -2.847 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.458 -1.341 -1.485 1.00 0.00 H new ATOM 121 N CYS A 7 -5.146 0.689 -1.577 1.00 0.00 N ATOM 122 CA CYS A 7 -6.378 1.188 -1.025 1.00 0.00 C ATOM 123 C CYS A 7 -7.469 0.143 -1.095 1.00 0.00 C ATOM 124 O CYS A 7 -7.680 -0.492 -2.137 1.00 0.00 O ATOM 125 CB CYS A 7 -6.818 2.466 -1.733 1.00 0.00 C ATOM 126 SG CYS A 7 -5.658 3.872 -1.561 1.00 0.00 S ATOM 0 H CYS A 7 -5.179 0.490 -2.577 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.198 1.423 0.024 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.952 2.251 -2.793 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.791 2.765 -1.343 1.00 0.00 H new ATOM 131 N TYR A 8 -8.117 -0.066 0.015 1.00 0.00 N ATOM 132 CA TYR A 8 -9.216 -0.976 0.111 1.00 0.00 C ATOM 133 C TYR A 8 -10.395 -0.276 0.747 1.00 0.00 C ATOM 134 O TYR A 8 -10.382 -0.001 1.947 1.00 0.00 O ATOM 135 CB TYR A 8 -8.834 -2.195 0.952 1.00 0.00 C ATOM 136 CG TYR A 8 -9.971 -3.197 1.119 1.00 0.00 C ATOM 137 CD1 TYR A 8 -10.299 -4.085 0.103 1.00 0.00 C ATOM 138 CD2 TYR A 8 -10.722 -3.240 2.288 1.00 0.00 C ATOM 139 CE1 TYR A 8 -11.338 -4.982 0.248 1.00 0.00 C ATOM 140 CE2 TYR A 8 -11.758 -4.134 2.439 1.00 0.00 C ATOM 141 CZ TYR A 8 -12.065 -5.001 1.419 1.00 0.00 C ATOM 142 OH TYR A 8 -13.095 -5.903 1.570 1.00 0.00 O ATOM 0 H TYR A 8 -7.890 0.401 0.893 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.480 -1.312 -0.892 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.984 -2.695 0.488 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.508 -1.860 1.937 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.732 -4.074 -0.816 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -10.488 -2.559 3.093 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -11.580 -5.666 -0.552 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -12.327 -4.153 3.356 1.00 0.00 H new ATOM 0 HH TYR A 8 -13.505 -5.787 2.452 1.00 0.00 H new ATOM 152 N ARG A 9 -11.370 0.079 -0.072 1.00 0.00 N ATOM 153 CA ARG A 9 -12.630 0.686 0.370 1.00 0.00 C ATOM 154 C ARG A 9 -12.418 1.983 1.163 1.00 0.00 C ATOM 155 O ARG A 9 -13.267 2.386 1.966 1.00 0.00 O ATOM 156 CB ARG A 9 -13.466 -0.336 1.162 1.00 0.00 C ATOM 157 CG ARG A 9 -13.939 -1.521 0.324 1.00 0.00 C ATOM 158 CD ARG A 9 -14.833 -1.053 -0.812 1.00 0.00 C ATOM 159 NE ARG A 9 -15.302 -2.144 -1.664 1.00 0.00 N ATOM 160 CZ ARG A 9 -16.049 -1.965 -2.765 1.00 0.00 C ATOM 161 NH1 ARG A 9 -16.431 -0.735 -3.123 1.00 0.00 N ATOM 162 NH2 ARG A 9 -16.410 -3.006 -3.504 1.00 0.00 N ATOM 0 H ARG A 9 -11.315 -0.046 -1.083 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.186 0.971 -0.523 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.874 -0.707 1.998 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -14.335 0.168 1.586 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.078 -2.054 -0.080 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -14.482 -2.225 0.955 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -15.694 -0.530 -0.396 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.287 -0.333 -1.422 1.00 0.00 H new ATOM 0 HE ARG A 9 -15.047 -3.097 -1.407 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.155 0.069 -2.559 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -16.999 -0.601 -3.960 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -16.120 -3.947 -3.236 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -16.978 -2.866 -4.340 1.00 0.00 H new ATOM 176 N GLY A 10 -11.325 2.655 0.890 1.00 0.00 N ATOM 177 CA GLY A 10 -11.018 3.873 1.588 1.00 0.00 C ATOM 178 C GLY A 10 -9.793 3.744 2.454 1.00 0.00 C ATOM 179 O GLY A 10 -9.108 4.731 2.722 1.00 0.00 O ATOM 0 H GLY A 10 -10.637 2.377 0.190 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.866 4.675 0.865 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.869 4.159 2.207 1.00 0.00 H new ATOM 183 N ILE A 11 -9.501 2.537 2.883 1.00 0.00 N ATOM 184 CA ILE A 11 -8.358 2.297 3.731 1.00 0.00 C ATOM 185 C ILE A 11 -7.134 2.153 2.868 1.00 0.00 C ATOM 186 O ILE A 11 -6.993 1.180 2.136 1.00 0.00 O ATOM 187 CB ILE A 11 -8.495 1.012 4.629 1.00 0.00 C ATOM 188 CG1 ILE A 11 -9.690 1.080 5.598 1.00 0.00 C ATOM 189 CG2 ILE A 11 -7.210 0.754 5.413 1.00 0.00 C ATOM 190 CD1 ILE A 11 -11.046 0.932 4.956 1.00 0.00 C ATOM 0 H ILE A 11 -10.043 1.703 2.657 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.283 3.150 4.406 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.678 0.184 3.944 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -9.574 0.298 6.348 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.657 2.034 6.124 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.331 -0.139 6.026 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.383 0.608 4.718 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.998 1.609 6.056 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.820 0.994 5.721 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -11.192 1.729 4.227 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -11.108 -0.034 4.455 1.00 0.00 H new ATOM 202 N CYS A 12 -6.292 3.120 2.908 1.00 0.00 N ATOM 203 CA CYS A 12 -5.080 3.065 2.162 1.00 0.00 C ATOM 204 C CYS A 12 -3.918 2.874 3.104 1.00 0.00 C ATOM 205 O CYS A 12 -3.781 3.599 4.094 1.00 0.00 O ATOM 206 CB CYS A 12 -4.878 4.333 1.349 1.00 0.00 C ATOM 207 SG CYS A 12 -6.227 4.737 0.186 1.00 0.00 S ATOM 0 H CYS A 12 -6.419 3.971 3.456 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.139 2.224 1.471 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.750 5.169 2.036 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.950 4.239 0.785 1.00 0.00 H new ATOM 212 N TYR A 13 -3.113 1.905 2.824 1.00 0.00 N ATOM 213 CA TYR A 13 -1.943 1.638 3.608 1.00 0.00 C ATOM 214 C TYR A 13 -0.737 1.549 2.703 1.00 0.00 C ATOM 215 O TYR A 13 -0.861 1.187 1.520 1.00 0.00 O ATOM 216 CB TYR A 13 -2.113 0.361 4.466 1.00 0.00 C ATOM 217 CG TYR A 13 -2.521 -0.886 3.693 1.00 0.00 C ATOM 218 CD1 TYR A 13 -3.862 -1.198 3.515 1.00 0.00 C ATOM 219 CD2 TYR A 13 -1.572 -1.741 3.145 1.00 0.00 C ATOM 220 CE1 TYR A 13 -4.248 -2.315 2.819 1.00 0.00 C ATOM 221 CE2 TYR A 13 -1.949 -2.867 2.446 1.00 0.00 C ATOM 222 CZ TYR A 13 -3.289 -3.149 2.285 1.00 0.00 C ATOM 223 OH TYR A 13 -3.671 -4.262 1.580 1.00 0.00 O ATOM 0 H TYR A 13 -3.245 1.267 2.039 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.792 2.461 4.306 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.173 0.160 4.980 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.862 0.555 5.234 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.616 -0.548 3.933 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.522 -1.519 3.269 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.296 -2.540 2.690 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.201 -3.524 2.027 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.875 -4.742 1.270 1.00 0.00 H new ATOM 233 N ARG A 14 0.402 1.917 3.227 1.00 0.00 N ATOM 234 CA ARG A 14 1.631 1.865 2.481 1.00 0.00 C ATOM 235 C ARG A 14 2.276 0.502 2.633 1.00 0.00 C ATOM 236 O ARG A 14 2.651 0.082 3.743 1.00 0.00 O ATOM 237 CB ARG A 14 2.589 2.990 2.910 1.00 0.00 C ATOM 238 CG ARG A 14 3.980 2.915 2.272 1.00 0.00 C ATOM 239 CD ARG A 14 4.822 4.136 2.619 1.00 0.00 C ATOM 240 NE ARG A 14 4.257 5.352 2.028 1.00 0.00 N ATOM 241 CZ ARG A 14 4.661 6.607 2.265 1.00 0.00 C ATOM 242 NH1 ARG A 14 5.656 6.851 3.108 1.00 0.00 N ATOM 243 NH2 ARG A 14 4.064 7.615 1.644 1.00 0.00 N ATOM 0 H ARG A 14 0.504 2.261 4.182 1.00 0.00 H new ATOM 0 HA ARG A 14 1.403 2.020 1.426 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.138 3.950 2.658 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.698 2.964 3.994 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.489 2.013 2.612 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.881 2.836 1.189 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.879 4.247 3.702 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.841 3.993 2.260 1.00 0.00 H new ATOM 0 HE ARG A 14 3.483 5.231 1.375 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.122 6.079 3.584 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.955 7.811 3.280 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.302 7.432 0.991 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.366 8.573 1.820 1.00 0.00 H new ATOM 257 N LYS A 15 2.387 -0.183 1.549 1.00 0.00 N ATOM 258 CA LYS A 15 2.995 -1.467 1.520 1.00 0.00 C ATOM 259 C LYS A 15 4.279 -1.310 0.736 1.00 0.00 C ATOM 260 O LYS A 15 4.299 -0.630 -0.288 1.00 0.00 O ATOM 261 CB LYS A 15 2.040 -2.484 0.883 1.00 0.00 C ATOM 262 CG LYS A 15 2.480 -3.923 1.036 1.00 0.00 C ATOM 263 CD LYS A 15 1.445 -4.891 0.490 1.00 0.00 C ATOM 264 CE LYS A 15 1.846 -6.336 0.757 1.00 0.00 C ATOM 265 NZ LYS A 15 1.951 -6.631 2.206 1.00 0.00 N ATOM 0 H LYS A 15 2.052 0.139 0.641 1.00 0.00 H new ATOM 0 HA LYS A 15 3.216 -1.844 2.519 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.052 -2.368 1.329 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.939 -2.257 -0.178 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.426 -4.071 0.515 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.659 -4.138 2.089 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.477 -4.689 0.949 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.328 -4.736 -0.583 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.113 -7.004 0.304 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.803 -6.540 0.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.939 -7.661 2.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.840 -6.239 2.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.148 -6.200 2.707 1.00 0.00 H new