USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 124 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 150 TYR OH : rot 171:sc= 1.35 USER MOD ----------------------------------------------------------------- ATOM 89 N TRP A 144 16.599 1.583 -0.545 1.00 0.00 N ATOM 90 CA TRP A 144 16.377 1.084 0.829 1.00 0.00 C ATOM 91 C TRP A 144 17.195 -0.184 1.159 1.00 0.00 C ATOM 92 O TRP A 144 17.011 -1.225 0.524 1.00 0.00 O ATOM 93 CB TRP A 144 14.862 0.809 0.996 1.00 0.00 C ATOM 94 CG TRP A 144 14.488 0.767 2.455 1.00 0.00 C ATOM 95 CD1 TRP A 144 14.406 -0.354 3.200 1.00 0.00 C ATOM 96 CD2 TRP A 144 14.148 1.873 3.345 1.00 0.00 C ATOM 97 NE1 TRP A 144 14.041 -0.012 4.490 1.00 0.00 N ATOM 98 CE2 TRP A 144 13.863 1.347 4.627 1.00 0.00 C ATOM 99 CE3 TRP A 144 14.058 3.265 3.161 1.00 0.00 C ATOM 100 CZ2 TRP A 144 13.497 2.169 5.691 1.00 0.00 C ATOM 101 CZ3 TRP A 144 13.690 4.101 4.234 1.00 0.00 C ATOM 102 CH2 TRP A 144 13.408 3.553 5.497 1.00 0.00 C ATOM 0 HA TRP A 144 16.721 1.845 1.529 1.00 0.00 H new ATOM 0 HB2 TRP A 144 14.288 1.585 0.490 1.00 0.00 H new ATOM 0 HB3 TRP A 144 14.604 -0.138 0.522 1.00 0.00 H new ATOM 0 HD1 TRP A 144 14.595 -1.357 2.847 1.00 0.00 H new ATOM 0 HE1 TRP A 144 13.919 -0.684 5.247 1.00 0.00 H new ATOM 0 HE3 TRP A 144 14.272 3.695 2.193 1.00 0.00 H new ATOM 0 HZ2 TRP A 144 13.283 1.741 6.659 1.00 0.00 H new ATOM 0 HZ3 TRP A 144 13.624 5.169 4.085 1.00 0.00 H new ATOM 0 HH2 TRP A 144 13.123 4.197 6.316 1.00 0.00 H new ATOM 113 N VAL A 145 18.067 -0.077 2.187 1.00 0.00 N ATOM 114 CA VAL A 145 18.899 -1.204 2.665 1.00 0.00 C ATOM 115 C VAL A 145 18.443 -1.574 4.092 1.00 0.00 C ATOM 116 O VAL A 145 18.269 -0.680 4.928 1.00 0.00 O ATOM 117 CB VAL A 145 20.421 -0.800 2.625 1.00 0.00 C ATOM 118 CG1 VAL A 145 20.705 0.472 3.488 1.00 0.00 C ATOM 119 CG2 VAL A 145 21.333 -1.986 3.099 1.00 0.00 C ATOM 0 H VAL A 145 18.213 0.789 2.706 1.00 0.00 H new ATOM 0 HA VAL A 145 18.778 -2.074 2.020 1.00 0.00 H new ATOM 0 HB VAL A 145 20.661 -0.566 1.588 1.00 0.00 H new ATOM 0 HG11 VAL A 145 21.765 0.719 3.435 1.00 0.00 H new ATOM 0 HG12 VAL A 145 20.118 1.308 3.107 1.00 0.00 H new ATOM 0 HG13 VAL A 145 20.429 0.277 4.524 1.00 0.00 H new ATOM 0 HG21 VAL A 145 22.378 -1.679 3.061 1.00 0.00 H new ATOM 0 HG22 VAL A 145 21.072 -2.260 4.121 1.00 0.00 H new ATOM 0 HG23 VAL A 145 21.183 -2.844 2.444 1.00 0.00 H new ATOM 129 N GLU A 146 18.229 -2.879 4.359 1.00 0.00 N ATOM 130 CA GLU A 146 17.776 -3.341 5.694 1.00 0.00 C ATOM 131 C GLU A 146 18.837 -4.238 6.355 1.00 0.00 C ATOM 132 O GLU A 146 19.038 -5.383 5.939 1.00 0.00 O ATOM 133 CB GLU A 146 16.429 -4.121 5.575 1.00 0.00 C ATOM 134 CG GLU A 146 15.377 -3.302 4.782 1.00 0.00 C ATOM 135 CD GLU A 146 13.998 -3.980 4.837 1.00 0.00 C ATOM 136 OE1 GLU A 146 13.608 -4.577 3.845 1.00 0.00 O ATOM 137 OE2 GLU A 146 13.357 -3.891 5.872 1.00 0.00 O ATOM 0 H GLU A 146 18.360 -3.627 3.678 1.00 0.00 H new ATOM 0 HA GLU A 146 17.625 -2.460 6.318 1.00 0.00 H new ATOM 0 HB2 GLU A 146 16.601 -5.076 5.078 1.00 0.00 H new ATOM 0 HB3 GLU A 146 16.045 -4.344 6.571 1.00 0.00 H new ATOM 0 HG2 GLU A 146 15.308 -2.295 5.194 1.00 0.00 H new ATOM 0 HG3 GLU A 146 15.696 -3.201 3.745 1.00 0.00 H new ATOM 144 N ALA A 147 19.484 -3.705 7.405 1.00 0.00 N ATOM 145 CA ALA A 147 20.507 -4.429 8.180 1.00 0.00 C ATOM 146 C ALA A 147 20.062 -4.450 9.649 1.00 0.00 C ATOM 147 O ALA A 147 19.294 -3.586 10.076 1.00 0.00 O ATOM 148 CB ALA A 147 21.876 -3.740 8.016 1.00 0.00 C ATOM 0 H ALA A 147 19.312 -2.758 7.741 1.00 0.00 H new ATOM 0 HA ALA A 147 20.613 -5.453 7.821 1.00 0.00 H new ATOM 0 HB1 ALA A 147 22.627 -4.281 8.592 1.00 0.00 H new ATOM 0 HB2 ALA A 147 22.158 -3.738 6.963 1.00 0.00 H new ATOM 0 HB3 ALA A 147 21.812 -2.713 8.377 1.00 0.00 H new ATOM 154 N VAL A 148 20.500 -5.466 10.407 1.00 0.00 N ATOM 155 CA VAL A 148 20.079 -5.648 11.808 1.00 0.00 C ATOM 156 C VAL A 148 20.337 -4.423 12.701 1.00 0.00 C ATOM 157 O VAL A 148 19.507 -4.115 13.565 1.00 0.00 O ATOM 158 CB VAL A 148 20.811 -6.910 12.395 1.00 0.00 C ATOM 159 CG1 VAL A 148 20.419 -8.190 11.584 1.00 0.00 C ATOM 160 CG2 VAL A 148 22.370 -6.723 12.350 1.00 0.00 C ATOM 0 H VAL A 148 21.149 -6.179 10.073 1.00 0.00 H new ATOM 0 HA VAL A 148 18.998 -5.786 11.804 1.00 0.00 H new ATOM 0 HB VAL A 148 20.499 -7.027 13.433 1.00 0.00 H new ATOM 0 HG11 VAL A 148 20.933 -9.056 12.001 1.00 0.00 H new ATOM 0 HG12 VAL A 148 19.342 -8.343 11.644 1.00 0.00 H new ATOM 0 HG13 VAL A 148 20.709 -8.063 10.541 1.00 0.00 H new ATOM 0 HG21 VAL A 148 22.855 -7.609 12.761 1.00 0.00 H new ATOM 0 HG22 VAL A 148 22.690 -6.581 11.318 1.00 0.00 H new ATOM 0 HG23 VAL A 148 22.649 -5.850 12.940 1.00 0.00 H new ATOM 170 N ALA A 149 21.472 -3.740 12.513 1.00 0.00 N ATOM 171 CA ALA A 149 21.798 -2.567 13.343 1.00 0.00 C ATOM 172 C ALA A 149 21.436 -1.255 12.629 1.00 0.00 C ATOM 173 O ALA A 149 21.182 -0.241 13.286 1.00 0.00 O ATOM 174 CB ALA A 149 23.315 -2.582 13.649 1.00 0.00 C ATOM 0 H ALA A 149 22.171 -3.971 11.807 1.00 0.00 H new ATOM 0 HA ALA A 149 21.217 -2.620 14.264 1.00 0.00 H new ATOM 0 HB1 ALA A 149 23.571 -1.719 14.263 1.00 0.00 H new ATOM 0 HB2 ALA A 149 23.569 -3.497 14.185 1.00 0.00 H new ATOM 0 HB3 ALA A 149 23.875 -2.541 12.715 1.00 0.00 H new ATOM 180 N TYR A 150 21.412 -1.298 11.283 1.00 0.00 N ATOM 181 CA TYR A 150 21.074 -0.120 10.461 1.00 0.00 C ATOM 182 C TYR A 150 19.809 -0.362 9.620 1.00 0.00 C ATOM 183 O TYR A 150 19.755 -1.319 8.846 1.00 0.00 O ATOM 184 CB TYR A 150 22.272 0.266 9.550 1.00 0.00 C ATOM 185 CG TYR A 150 21.974 1.597 8.829 1.00 0.00 C ATOM 186 CD1 TYR A 150 22.099 2.822 9.523 1.00 0.00 C ATOM 187 CD2 TYR A 150 21.557 1.608 7.480 1.00 0.00 C ATOM 188 CE1 TYR A 150 21.811 4.032 8.874 1.00 0.00 C ATOM 189 CE2 TYR A 150 21.274 2.823 6.842 1.00 0.00 C ATOM 190 CZ TYR A 150 21.402 4.032 7.537 1.00 0.00 C ATOM 191 OH TYR A 150 21.120 5.225 6.903 1.00 0.00 O ATOM 0 H TYR A 150 21.623 -2.136 10.742 1.00 0.00 H new ATOM 0 HA TYR A 150 20.866 0.710 11.137 1.00 0.00 H new ATOM 0 HB2 TYR A 150 23.179 0.361 10.147 1.00 0.00 H new ATOM 0 HB3 TYR A 150 22.453 -0.522 8.819 1.00 0.00 H new ATOM 0 HD1 TYR A 150 22.417 2.827 10.555 1.00 0.00 H new ATOM 0 HD2 TYR A 150 21.456 0.679 6.939 1.00 0.00 H new ATOM 0 HE1 TYR A 150 21.905 4.966 9.408 1.00 0.00 H new ATOM 0 HE2 TYR A 150 20.956 2.827 5.810 1.00 0.00 H new ATOM 0 HH TYR A 150 20.985 5.063 5.946 1.00 0.00 H new ATOM 201 N VAL A 151 18.829 0.544 9.739 1.00 0.00 N ATOM 202 CA VAL A 151 17.587 0.484 8.951 1.00 0.00 C ATOM 203 C VAL A 151 17.359 1.890 8.387 1.00 0.00 C ATOM 204 O VAL A 151 17.232 2.848 9.153 1.00 0.00 O ATOM 205 CB VAL A 151 16.382 0.035 9.850 1.00 0.00 C ATOM 206 CG1 VAL A 151 15.053 -0.042 9.019 1.00 0.00 C ATOM 207 CG2 VAL A 151 16.685 -1.361 10.493 1.00 0.00 C ATOM 0 H VAL A 151 18.873 1.336 10.380 1.00 0.00 H new ATOM 0 HA VAL A 151 17.667 -0.247 8.146 1.00 0.00 H new ATOM 0 HB VAL A 151 16.252 0.778 10.637 1.00 0.00 H new ATOM 0 HG11 VAL A 151 14.236 -0.356 9.668 1.00 0.00 H new ATOM 0 HG12 VAL A 151 14.828 0.939 8.601 1.00 0.00 H new ATOM 0 HG13 VAL A 151 15.171 -0.763 8.210 1.00 0.00 H new ATOM 0 HG21 VAL A 151 15.844 -1.665 11.115 1.00 0.00 H new ATOM 0 HG22 VAL A 151 16.839 -2.099 9.705 1.00 0.00 H new ATOM 0 HG23 VAL A 151 17.584 -1.292 11.106 1.00 0.00 H new ATOM 217 N GLY A 152 17.332 2.006 7.050 1.00 0.00 N ATOM 218 CA GLY A 152 17.149 3.302 6.385 1.00 0.00 C ATOM 219 C GLY A 152 17.909 3.330 5.053 1.00 0.00 C ATOM 220 O GLY A 152 18.474 2.312 4.656 1.00 0.00 O ATOM 0 H GLY A 152 17.435 1.218 6.410 1.00 0.00 H new ATOM 0 HA2 GLY A 152 16.088 3.482 6.210 1.00 0.00 H new ATOM 0 HA3 GLY A 152 17.506 4.104 7.032 1.00 0.00 H new ATOM 224 N PRO A 153 17.943 4.465 4.349 1.00 0.00 N ATOM 225 CA PRO A 153 18.672 4.579 3.036 1.00 0.00 C ATOM 226 C PRO A 153 20.199 4.458 3.201 1.00 0.00 C ATOM 227 O PRO A 153 20.750 4.742 4.264 1.00 0.00 O ATOM 228 CB PRO A 153 18.253 5.969 2.494 1.00 0.00 C ATOM 229 CG PRO A 153 17.891 6.762 3.714 1.00 0.00 C ATOM 230 CD PRO A 153 17.291 5.753 4.709 1.00 0.00 C ATOM 0 HA PRO A 153 18.414 3.771 2.351 1.00 0.00 H new ATOM 0 HB2 PRO A 153 19.067 6.440 1.943 1.00 0.00 H new ATOM 0 HB3 PRO A 153 17.409 5.889 1.809 1.00 0.00 H new ATOM 0 HG2 PRO A 153 18.768 7.252 4.136 1.00 0.00 H new ATOM 0 HG3 PRO A 153 17.173 7.546 3.472 1.00 0.00 H new ATOM 0 HD2 PRO A 153 17.504 6.034 5.740 1.00 0.00 H new ATOM 0 HD3 PRO A 153 16.207 5.693 4.612 1.00 0.00 H new ATOM 238 N ASP A 154 20.850 4.029 2.117 1.00 0.00 N ATOM 239 CA ASP A 154 22.305 3.827 2.049 1.00 0.00 C ATOM 240 C ASP A 154 23.084 5.141 2.218 1.00 0.00 C ATOM 241 O ASP A 154 22.814 6.127 1.528 1.00 0.00 O ATOM 242 CB ASP A 154 22.619 3.205 0.663 1.00 0.00 C ATOM 243 CG ASP A 154 24.092 2.836 0.493 1.00 0.00 C ATOM 244 OD1 ASP A 154 24.412 2.240 -0.523 1.00 0.00 O ATOM 245 OD2 ASP A 154 24.869 3.139 1.375 1.00 0.00 O ATOM 0 H ASP A 154 20.374 3.807 1.243 1.00 0.00 H new ATOM 0 HA ASP A 154 22.615 3.173 2.864 1.00 0.00 H new ATOM 0 HB2 ASP A 154 22.009 2.313 0.525 1.00 0.00 H new ATOM 0 HB3 ASP A 154 22.334 3.910 -0.118 1.00 0.00 H new ATOM 250 N ARG A 155 24.051 5.127 3.144 1.00 0.00 N ATOM 251 CA ARG A 155 24.896 6.301 3.431 1.00 0.00 C ATOM 252 C ARG A 155 26.019 6.436 2.383 1.00 0.00 C ATOM 253 O ARG A 155 26.817 7.374 2.444 1.00 0.00 O ATOM 254 CB ARG A 155 25.496 6.164 4.865 1.00 0.00 C ATOM 255 CG ARG A 155 24.377 6.282 5.954 1.00 0.00 C ATOM 256 CD ARG A 155 24.935 5.999 7.379 1.00 0.00 C ATOM 257 NE ARG A 155 25.154 4.550 7.582 1.00 0.00 N ATOM 258 CZ ARG A 155 25.488 4.043 8.779 1.00 0.00 C ATOM 259 NH1 ARG A 155 25.709 4.827 9.802 1.00 0.00 N ATOM 260 NH2 ARG A 155 25.600 2.757 8.915 1.00 0.00 N ATOM 0 H ARG A 155 24.271 4.310 3.713 1.00 0.00 H new ATOM 0 HA ARG A 155 24.285 7.202 3.380 1.00 0.00 H new ATOM 0 HB2 ARG A 155 26.002 5.204 4.961 1.00 0.00 H new ATOM 0 HB3 ARG A 155 26.247 6.938 5.025 1.00 0.00 H new ATOM 0 HG2 ARG A 155 23.943 7.281 5.924 1.00 0.00 H new ATOM 0 HG3 ARG A 155 23.575 5.579 5.730 1.00 0.00 H new ATOM 0 HD2 ARG A 155 25.873 6.536 7.520 1.00 0.00 H new ATOM 0 HD3 ARG A 155 24.238 6.374 8.128 1.00 0.00 H new ATOM 0 HE ARG A 155 25.048 3.918 6.789 1.00 0.00 H new ATOM 0 HH11 ARG A 155 25.628 5.838 9.696 1.00 0.00 H new ATOM 0 HH12 ARG A 155 25.962 4.427 10.706 1.00 0.00 H new ATOM 0 HH21 ARG A 155 25.435 2.143 8.117 1.00 0.00 H new ATOM 0 HH22 ARG A 155 25.853 2.360 9.820 1.00 0.00 H new ATOM 274 N ARG A 156 26.062 5.490 1.427 1.00 0.00 N ATOM 275 CA ARG A 156 27.078 5.477 0.347 1.00 0.00 C ATOM 276 C ARG A 156 26.533 6.170 -0.912 1.00 0.00 C ATOM 277 O ARG A 156 25.422 5.881 -1.361 1.00 0.00 O ATOM 278 CB ARG A 156 27.471 4.007 0.007 1.00 0.00 C ATOM 279 CG ARG A 156 28.037 3.289 1.277 1.00 0.00 C ATOM 280 CD ARG A 156 28.340 1.792 1.010 1.00 0.00 C ATOM 281 NE ARG A 156 28.670 1.136 2.285 1.00 0.00 N ATOM 282 CZ ARG A 156 28.857 -0.184 2.397 1.00 0.00 C ATOM 283 NH1 ARG A 156 28.879 -0.953 1.339 1.00 0.00 N ATOM 284 NH2 ARG A 156 29.027 -0.701 3.580 1.00 0.00 N ATOM 0 H ARG A 156 25.400 4.716 1.377 1.00 0.00 H new ATOM 0 HA ARG A 156 27.959 6.018 0.693 1.00 0.00 H new ATOM 0 HB2 ARG A 156 26.601 3.468 -0.366 1.00 0.00 H new ATOM 0 HB3 ARG A 156 28.217 3.997 -0.788 1.00 0.00 H new ATOM 0 HG2 ARG A 156 28.948 3.791 1.602 1.00 0.00 H new ATOM 0 HG3 ARG A 156 27.318 3.374 2.092 1.00 0.00 H new ATOM 0 HD2 ARG A 156 27.478 1.309 0.550 1.00 0.00 H new ATOM 0 HD3 ARG A 156 29.170 1.695 0.310 1.00 0.00 H new ATOM 0 HE ARG A 156 28.760 1.713 3.121 1.00 0.00 H new ATOM 0 HH11 ARG A 156 28.753 -0.548 0.411 1.00 0.00 H new ATOM 0 HH12 ARG A 156 29.023 -1.958 1.442 1.00 0.00 H new ATOM 0 HH21 ARG A 156 29.016 -0.101 4.405 1.00 0.00 H new ATOM 0 HH22 ARG A 156 29.171 -1.706 3.682 1.00 0.00 H new ATOM 298 N ARG A 157 27.343 7.079 -1.472 1.00 0.00 N ATOM 299 CA ARG A 157 26.992 7.834 -2.684 1.00 0.00 C ATOM 300 C ARG A 157 28.271 8.302 -3.392 1.00 0.00 C ATOM 301 O ARG A 157 28.214 8.763 -4.536 1.00 0.00 O ATOM 302 CB ARG A 157 26.088 9.053 -2.324 1.00 0.00 C ATOM 303 CG ARG A 157 26.781 9.997 -1.279 1.00 0.00 C ATOM 304 CD ARG A 157 25.856 11.185 -0.896 1.00 0.00 C ATOM 305 NE ARG A 157 26.551 12.070 0.055 1.00 0.00 N ATOM 306 CZ ARG A 157 26.004 13.207 0.513 1.00 0.00 C ATOM 307 NH1 ARG A 157 24.812 13.577 0.123 1.00 0.00 N ATOM 308 NH2 ARG A 157 26.669 13.952 1.355 1.00 0.00 N ATOM 0 H ARG A 157 28.262 7.312 -1.097 1.00 0.00 H new ATOM 0 HA ARG A 157 26.433 7.184 -3.358 1.00 0.00 H new ATOM 0 HB2 ARG A 157 25.859 9.616 -3.228 1.00 0.00 H new ATOM 0 HB3 ARG A 157 25.140 8.697 -1.921 1.00 0.00 H new ATOM 0 HG2 ARG A 157 27.037 9.429 -0.385 1.00 0.00 H new ATOM 0 HG3 ARG A 157 27.715 10.378 -1.692 1.00 0.00 H new ATOM 0 HD2 ARG A 157 25.577 11.743 -1.789 1.00 0.00 H new ATOM 0 HD3 ARG A 157 24.933 10.811 -0.452 1.00 0.00 H new ATOM 0 HE ARG A 157 27.483 11.809 0.377 1.00 0.00 H new ATOM 0 HH11 ARG A 157 24.289 13.000 -0.535 1.00 0.00 H new ATOM 0 HH12 ARG A 157 24.405 14.443 0.477 1.00 0.00 H new ATOM 0 HH21 ARG A 157 27.600 13.669 1.662 1.00 0.00 H new ATOM 0 HH22 ARG A 157 26.258 14.817 1.706 1.00 0.00 H new ATOM 322 N PHE A 158 29.420 8.141 -2.716 1.00 0.00 N ATOM 323 CA PHE A 158 30.739 8.497 -3.268 1.00 0.00 C ATOM 324 C PHE A 158 31.567 7.214 -3.435 1.00 0.00 C ATOM 325 O PHE A 158 31.937 6.608 -2.424 1.00 0.00 O ATOM 326 CB PHE A 158 31.456 9.483 -2.295 1.00 0.00 C ATOM 327 CG PHE A 158 32.455 10.372 -3.060 1.00 0.00 C ATOM 328 CD1 PHE A 158 33.849 10.139 -2.975 1.00 0.00 C ATOM 329 CD2 PHE A 158 31.979 11.438 -3.857 1.00 0.00 C ATOM 330 CE1 PHE A 158 34.744 10.961 -3.678 1.00 0.00 C ATOM 331 CE2 PHE A 158 32.882 12.254 -4.557 1.00 0.00 C ATOM 332 CZ PHE A 158 34.263 12.017 -4.467 1.00 0.00 C ATOM 0 H PHE A 158 29.462 7.760 -1.771 1.00 0.00 H new ATOM 0 HA PHE A 158 30.626 8.982 -4.238 1.00 0.00 H new ATOM 0 HB2 PHE A 158 30.717 10.107 -1.792 1.00 0.00 H new ATOM 0 HB3 PHE A 158 31.979 8.922 -1.521 1.00 0.00 H new ATOM 0 HD1 PHE A 158 34.224 9.328 -2.369 1.00 0.00 H new ATOM 0 HD2 PHE A 158 30.918 11.625 -3.928 1.00 0.00 H new ATOM 0 HE1 PHE A 158 35.807 10.780 -3.611 1.00 0.00 H new ATOM 0 HE2 PHE A 158 32.513 13.066 -5.166 1.00 0.00 H new ATOM 0 HZ PHE A 158 34.955 12.648 -5.005 1.00 0.00 H new