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= 1.23 USER MOD ----------------------------------------------------------------- ATOM 89 N TRP A 144 16.781 1.426 -0.476 1.00 0.00 N ATOM 90 CA TRP A 144 16.569 0.996 0.930 1.00 0.00 C ATOM 91 C TRP A 144 17.403 -0.240 1.326 1.00 0.00 C ATOM 92 O TRP A 144 17.245 -1.310 0.733 1.00 0.00 O ATOM 93 CB TRP A 144 15.064 0.696 1.133 1.00 0.00 C ATOM 94 CG TRP A 144 14.717 0.675 2.603 1.00 0.00 C ATOM 95 CD1 TRP A 144 14.729 -0.422 3.400 1.00 0.00 C ATOM 96 CD2 TRP A 144 14.316 1.790 3.454 1.00 0.00 C ATOM 97 NE1 TRP A 144 14.344 -0.051 4.676 1.00 0.00 N ATOM 98 CE2 TRP A 144 14.076 1.299 4.757 1.00 0.00 C ATOM 99 CE3 TRP A 144 14.132 3.162 3.215 1.00 0.00 C ATOM 100 CZ2 TRP A 144 13.663 2.137 5.792 1.00 0.00 C ATOM 101 CZ3 TRP A 144 13.717 4.017 4.257 1.00 0.00 C ATOM 102 CH2 TRP A 144 13.479 3.502 5.543 1.00 0.00 C ATOM 0 HA TRP A 144 16.902 1.810 1.574 1.00 0.00 H new ATOM 0 HB2 TRP A 144 14.466 1.452 0.624 1.00 0.00 H new ATOM 0 HB3 TRP A 144 14.816 -0.265 0.682 1.00 0.00 H new ATOM 0 HD1 TRP A 144 14.995 -1.422 3.090 1.00 0.00 H new ATOM 0 HE1 TRP A 144 14.268 -0.698 5.461 1.00 0.00 H new ATOM 0 HE3 TRP A 144 14.309 3.564 2.228 1.00 0.00 H new ATOM 0 HZ2 TRP A 144 13.486 1.736 6.779 1.00 0.00 H new ATOM 0 HZ3 TRP A 144 13.582 5.071 4.066 1.00 0.00 H new ATOM 0 HH2 TRP A 144 13.155 4.158 6.337 1.00 0.00 H new ATOM 113 N VAL A 145 18.250 -0.077 2.367 1.00 0.00 N ATOM 114 CA VAL A 145 19.078 -1.174 2.908 1.00 0.00 C ATOM 115 C VAL A 145 18.587 -1.480 4.336 1.00 0.00 C ATOM 116 O VAL A 145 18.417 -0.550 5.135 1.00 0.00 O ATOM 117 CB VAL A 145 20.596 -0.766 2.886 1.00 0.00 C ATOM 118 CG1 VAL A 145 20.853 0.548 3.689 1.00 0.00 C ATOM 119 CG2 VAL A 145 21.497 -1.924 3.442 1.00 0.00 C ATOM 0 H VAL A 145 18.377 0.812 2.851 1.00 0.00 H new ATOM 0 HA VAL A 145 18.982 -2.072 2.297 1.00 0.00 H new ATOM 0 HB VAL A 145 20.863 -0.582 1.845 1.00 0.00 H new ATOM 0 HG11 VAL A 145 21.914 0.797 3.650 1.00 0.00 H new ATOM 0 HG12 VAL A 145 20.273 1.361 3.252 1.00 0.00 H new ATOM 0 HG13 VAL A 145 20.552 0.405 4.727 1.00 0.00 H new ATOM 0 HG21 VAL A 145 22.542 -1.616 3.416 1.00 0.00 H new ATOM 0 HG22 VAL A 145 21.210 -2.147 4.470 1.00 0.00 H new ATOM 0 HG23 VAL A 145 21.366 -2.814 2.827 1.00 0.00 H new ATOM 129 N GLU A 146 18.328 -2.765 4.648 1.00 0.00 N ATOM 130 CA GLU A 146 17.829 -3.162 5.983 1.00 0.00 C ATOM 131 C GLU A 146 18.849 -4.066 6.702 1.00 0.00 C ATOM 132 O GLU A 146 19.031 -5.225 6.322 1.00 0.00 O ATOM 133 CB GLU A 146 16.460 -3.898 5.825 1.00 0.00 C ATOM 134 CG GLU A 146 15.782 -4.172 7.208 1.00 0.00 C ATOM 135 CD GLU A 146 14.430 -4.877 7.017 1.00 0.00 C ATOM 136 OE1 GLU A 146 13.592 -4.325 6.323 1.00 0.00 O ATOM 137 OE2 GLU A 146 14.254 -5.954 7.569 1.00 0.00 O ATOM 0 H GLU A 146 18.454 -3.542 4.000 1.00 0.00 H new ATOM 0 HA GLU A 146 17.690 -2.268 6.591 1.00 0.00 H new ATOM 0 HB2 GLU A 146 15.794 -3.296 5.207 1.00 0.00 H new ATOM 0 HB3 GLU A 146 16.614 -4.842 5.303 1.00 0.00 H new ATOM 0 HG2 GLU A 146 16.436 -4.789 7.824 1.00 0.00 H new ATOM 0 HG3 GLU A 146 15.636 -3.232 7.740 1.00 0.00 H new ATOM 144 N ALA A 147 19.485 -3.517 7.754 1.00 0.00 N ATOM 145 CA ALA A 147 20.472 -4.245 8.574 1.00 0.00 C ATOM 146 C ALA A 147 20.014 -4.194 10.040 1.00 0.00 C ATOM 147 O ALA A 147 19.279 -3.284 10.427 1.00 0.00 O ATOM 148 CB ALA A 147 21.863 -3.602 8.400 1.00 0.00 C ATOM 0 H ALA A 147 19.329 -2.556 8.059 1.00 0.00 H new ATOM 0 HA ALA A 147 20.544 -5.286 8.259 1.00 0.00 H new ATOM 0 HB1 ALA A 147 22.591 -4.141 9.006 1.00 0.00 H new ATOM 0 HB2 ALA A 147 22.157 -3.650 7.352 1.00 0.00 H new ATOM 0 HB3 ALA A 147 21.825 -2.560 8.719 1.00 0.00 H new ATOM 154 N VAL A 148 20.407 -5.194 10.842 1.00 0.00 N ATOM 155 CA VAL A 148 19.970 -5.299 12.247 1.00 0.00 C ATOM 156 C VAL A 148 20.283 -4.048 13.088 1.00 0.00 C ATOM 157 O VAL A 148 19.456 -3.645 13.914 1.00 0.00 O ATOM 158 CB VAL A 148 20.641 -6.565 12.894 1.00 0.00 C ATOM 159 CG1 VAL A 148 20.198 -7.860 12.137 1.00 0.00 C ATOM 160 CG2 VAL A 148 22.208 -6.448 12.858 1.00 0.00 C ATOM 0 H VAL A 148 21.029 -5.945 10.543 1.00 0.00 H new ATOM 0 HA VAL A 148 18.884 -5.391 12.241 1.00 0.00 H new ATOM 0 HB VAL A 148 20.316 -6.624 13.933 1.00 0.00 H new ATOM 0 HG11 VAL A 148 20.670 -8.729 12.595 1.00 0.00 H new ATOM 0 HG12 VAL A 148 19.114 -7.963 12.195 1.00 0.00 H new ATOM 0 HG13 VAL A 148 20.500 -7.792 11.092 1.00 0.00 H new ATOM 0 HG21 VAL A 148 22.650 -7.336 13.311 1.00 0.00 H new ATOM 0 HG22 VAL A 148 22.543 -6.364 11.824 1.00 0.00 H new ATOM 0 HG23 VAL A 148 22.520 -5.564 13.414 1.00 0.00 H new ATOM 170 N ALA A 149 21.463 -3.448 12.896 1.00 0.00 N ATOM 171 CA ALA A 149 21.845 -2.259 13.680 1.00 0.00 C ATOM 172 C ALA A 149 21.523 -0.958 12.925 1.00 0.00 C ATOM 173 O ALA A 149 21.311 0.085 13.549 1.00 0.00 O ATOM 174 CB ALA A 149 23.367 -2.325 13.959 1.00 0.00 C ATOM 0 H ALA A 149 22.161 -3.756 12.219 1.00 0.00 H new ATOM 0 HA ALA A 149 21.277 -2.255 14.610 1.00 0.00 H new ATOM 0 HB1 ALA A 149 23.669 -1.453 14.539 1.00 0.00 H new ATOM 0 HB2 ALA A 149 23.595 -3.231 14.521 1.00 0.00 H new ATOM 0 HB3 ALA A 149 23.910 -2.338 13.014 1.00 0.00 H new ATOM 180 N TYR A 150 21.483 -1.042 11.580 1.00 0.00 N ATOM 181 CA TYR A 150 21.177 0.121 10.718 1.00 0.00 C ATOM 182 C TYR A 150 19.902 -0.107 9.891 1.00 0.00 C ATOM 183 O TYR A 150 19.812 -1.095 9.161 1.00 0.00 O ATOM 184 CB TYR A 150 22.383 0.435 9.793 1.00 0.00 C ATOM 185 CG TYR A 150 22.117 1.734 9.001 1.00 0.00 C ATOM 186 CD1 TYR A 150 22.224 2.987 9.643 1.00 0.00 C ATOM 187 CD2 TYR A 150 21.746 1.685 7.637 1.00 0.00 C ATOM 188 CE1 TYR A 150 21.967 4.169 8.930 1.00 0.00 C ATOM 189 CE2 TYR A 150 21.494 2.873 6.935 1.00 0.00 C ATOM 190 CZ TYR A 150 21.604 4.110 7.581 1.00 0.00 C ATOM 191 OH TYR A 150 21.349 5.276 6.885 1.00 0.00 O ATOM 0 H TYR A 150 21.659 -1.905 11.065 1.00 0.00 H new ATOM 0 HA TYR A 150 20.996 0.979 11.365 1.00 0.00 H new ATOM 0 HB2 TYR A 150 23.290 0.541 10.388 1.00 0.00 H new ATOM 0 HB3 TYR A 150 22.549 -0.393 9.104 1.00 0.00 H new ATOM 0 HD1 TYR A 150 22.504 3.036 10.685 1.00 0.00 H new ATOM 0 HD2 TYR A 150 21.657 0.733 7.136 1.00 0.00 H new ATOM 0 HE1 TYR A 150 22.050 5.126 9.425 1.00 0.00 H new ATOM 0 HE2 TYR A 150 21.214 2.833 5.893 1.00 0.00 H new ATOM 0 HH TYR A 150 20.971 5.057 6.008 1.00 0.00 H new ATOM 201 N VAL A 151 18.951 0.834 9.970 1.00 0.00 N ATOM 202 CA VAL A 151 17.704 0.767 9.186 1.00 0.00 C ATOM 203 C VAL A 151 17.485 2.143 8.545 1.00 0.00 C ATOM 204 O VAL A 151 17.350 3.142 9.257 1.00 0.00 O ATOM 205 CB VAL A 151 16.495 0.386 10.114 1.00 0.00 C ATOM 206 CG1 VAL A 151 15.166 0.254 9.291 1.00 0.00 C ATOM 207 CG2 VAL A 151 16.790 -0.961 10.857 1.00 0.00 C ATOM 0 H VAL A 151 19.020 1.655 10.571 1.00 0.00 H new ATOM 0 HA VAL A 151 17.777 0.000 8.415 1.00 0.00 H new ATOM 0 HB VAL A 151 16.369 1.185 10.844 1.00 0.00 H new ATOM 0 HG11 VAL A 151 14.348 -0.010 9.961 1.00 0.00 H new ATOM 0 HG12 VAL A 151 14.944 1.203 8.804 1.00 0.00 H new ATOM 0 HG13 VAL A 151 15.282 -0.523 8.535 1.00 0.00 H new ATOM 0 HG21 VAL A 151 15.946 -1.216 11.498 1.00 0.00 H new ATOM 0 HG22 VAL A 151 16.943 -1.754 10.125 1.00 0.00 H new ATOM 0 HG23 VAL A 151 17.687 -0.852 11.466 1.00 0.00 H new ATOM 217 N GLY A 152 17.451 2.185 7.200 1.00 0.00 N ATOM 218 CA GLY A 152 17.250 3.440 6.460 1.00 0.00 C ATOM 219 C GLY A 152 18.040 3.441 5.142 1.00 0.00 C ATOM 220 O GLY A 152 18.694 2.447 4.821 1.00 0.00 O ATOM 0 H GLY A 152 17.560 1.363 6.606 1.00 0.00 H new ATOM 0 HA2 GLY A 152 16.189 3.576 6.251 1.00 0.00 H new ATOM 0 HA3 GLY A 152 17.564 4.283 7.076 1.00 0.00 H new ATOM 224 N PRO A 153 18.003 4.537 4.368 1.00 0.00 N ATOM 225 CA PRO A 153 18.757 4.636 3.066 1.00 0.00 C ATOM 226 C PRO A 153 20.278 4.470 3.240 1.00 0.00 C ATOM 227 O PRO A 153 20.833 4.752 4.302 1.00 0.00 O ATOM 228 CB PRO A 153 18.422 6.053 2.530 1.00 0.00 C ATOM 229 CG PRO A 153 17.169 6.461 3.249 1.00 0.00 C ATOM 230 CD PRO A 153 17.235 5.780 4.626 1.00 0.00 C ATOM 0 HA PRO A 153 18.464 3.837 2.385 1.00 0.00 H new ATOM 0 HB2 PRO A 153 19.235 6.751 2.729 1.00 0.00 H new ATOM 0 HB3 PRO A 153 18.270 6.040 1.451 1.00 0.00 H new ATOM 0 HG2 PRO A 153 17.112 7.545 3.351 1.00 0.00 H new ATOM 0 HG3 PRO A 153 16.282 6.146 2.699 1.00 0.00 H new ATOM 0 HD2 PRO A 153 17.732 6.412 5.362 1.00 0.00 H new ATOM 0 HD3 PRO A 153 16.240 5.562 5.013 1.00 0.00 H new ATOM 238 N ASP A 154 20.923 4.018 2.164 1.00 0.00 N ATOM 239 CA ASP A 154 22.377 3.792 2.109 1.00 0.00 C ATOM 240 C ASP A 154 23.174 5.101 2.259 1.00 0.00 C ATOM 241 O ASP A 154 22.942 6.064 1.527 1.00 0.00 O ATOM 242 CB ASP A 154 22.691 3.138 0.739 1.00 0.00 C ATOM 243 CG ASP A 154 24.161 2.755 0.581 1.00 0.00 C ATOM 244 OD1 ASP A 154 24.478 2.124 -0.415 1.00 0.00 O ATOM 245 OD2 ASP A 154 24.942 3.083 1.449 1.00 0.00 O ATOM 0 H ASP A 154 20.447 3.794 1.290 1.00 0.00 H new ATOM 0 HA ASP A 154 22.673 3.148 2.938 1.00 0.00 H new ATOM 0 HB2 ASP A 154 22.075 2.247 0.619 1.00 0.00 H new ATOM 0 HB3 ASP A 154 22.414 3.828 -0.058 1.00 0.00 H new ATOM 250 N ARG A 155 24.111 5.109 3.215 1.00 0.00 N ATOM 251 CA ARG A 155 24.967 6.284 3.483 1.00 0.00 C ATOM 252 C ARG A 155 26.067 6.423 2.408 1.00 0.00 C ATOM 253 O ARG A 155 26.868 7.359 2.456 1.00 0.00 O ATOM 254 CB ARG A 155 25.614 6.149 4.898 1.00 0.00 C ATOM 255 CG ARG A 155 24.540 6.272 6.028 1.00 0.00 C ATOM 256 CD ARG A 155 25.159 6.014 7.435 1.00 0.00 C ATOM 257 NE ARG A 155 25.377 4.570 7.667 1.00 0.00 N ATOM 258 CZ ARG A 155 25.820 4.096 8.844 1.00 0.00 C ATOM 259 NH1 ARG A 155 26.168 4.910 9.807 1.00 0.00 N ATOM 260 NH2 ARG A 155 25.912 2.813 9.024 1.00 0.00 N ATOM 0 H ARG A 155 24.301 4.312 3.823 1.00 0.00 H new ATOM 0 HA ARG A 155 24.347 7.180 3.451 1.00 0.00 H new ATOM 0 HB2 ARG A 155 26.121 5.187 4.978 1.00 0.00 H new ATOM 0 HB3 ARG A 155 26.372 6.921 5.029 1.00 0.00 H new ATOM 0 HG2 ARG A 155 24.095 7.267 6.002 1.00 0.00 H new ATOM 0 HG3 ARG A 155 23.736 5.559 5.847 1.00 0.00 H new ATOM 0 HD2 ARG A 155 26.106 6.546 7.521 1.00 0.00 H new ATOM 0 HD3 ARG A 155 24.498 6.413 8.205 1.00 0.00 H new ATOM 0 HE ARG A 155 25.185 3.913 6.910 1.00 0.00 H new ATOM 0 HH11 ARG A 155 26.105 5.919 9.670 1.00 0.00 H new ATOM 0 HH12 ARG A 155 26.502 4.536 10.695 1.00 0.00 H new ATOM 0 HH21 ARG A 155 25.649 2.173 8.275 1.00 0.00 H new ATOM 0 HH22 ARG A 155 26.247 2.446 9.915 1.00 0.00 H new ATOM 274 N ARG A 156 26.093 5.478 1.452 1.00 0.00 N ATOM 275 CA ARG A 156 27.091 5.465 0.353 1.00 0.00 C ATOM 276 C ARG A 156 26.533 6.142 -0.911 1.00 0.00 C ATOM 277 O ARG A 156 25.422 5.841 -1.352 1.00 0.00 O ATOM 278 CB ARG A 156 27.480 3.995 0.011 1.00 0.00 C ATOM 279 CG ARG A 156 28.065 3.275 1.271 1.00 0.00 C ATOM 280 CD ARG A 156 28.365 1.780 0.991 1.00 0.00 C ATOM 281 NE ARG A 156 28.630 1.091 2.264 1.00 0.00 N ATOM 282 CZ ARG A 156 28.819 -0.232 2.346 1.00 0.00 C ATOM 283 NH1 ARG A 156 28.883 -0.969 1.267 1.00 0.00 N ATOM 284 NH2 ARG A 156 28.944 -0.781 3.519 1.00 0.00 N ATOM 0 H ARG A 156 25.430 4.704 1.414 1.00 0.00 H new ATOM 0 HA ARG A 156 27.969 6.017 0.689 1.00 0.00 H new ATOM 0 HB2 ARG A 156 26.604 3.455 -0.349 1.00 0.00 H new ATOM 0 HB3 ARG A 156 28.214 3.985 -0.794 1.00 0.00 H new ATOM 0 HG2 ARG A 156 28.980 3.777 1.585 1.00 0.00 H new ATOM 0 HG3 ARG A 156 27.358 3.356 2.097 1.00 0.00 H new ATOM 0 HD2 ARG A 156 27.520 1.317 0.482 1.00 0.00 H new ATOM 0 HD3 ARG A 156 29.225 1.688 0.328 1.00 0.00 H new ATOM 0 HE ARG A 156 28.671 1.644 3.120 1.00 0.00 H new ATOM 0 HH11 ARG A 156 28.789 -0.537 0.348 1.00 0.00 H new ATOM 0 HH12 ARG A 156 29.027 -1.976 1.345 1.00 0.00 H new ATOM 0 HH21 ARG A 156 28.897 -0.205 4.359 1.00 0.00 H new ATOM 0 HH22 ARG A 156 29.088 -1.788 3.598 1.00 0.00 H new ATOM 298 N ARG A 157 27.342 7.035 -1.489 1.00 0.00 N ATOM 299 CA ARG A 157 27.004 7.765 -2.721 1.00 0.00 C ATOM 300 C ARG A 157 28.304 8.205 -3.406 1.00 0.00 C ATOM 301 O ARG A 157 28.287 8.657 -4.554 1.00 0.00 O ATOM 302 CB ARG A 157 26.096 8.994 -2.407 1.00 0.00 C ATOM 303 CG ARG A 157 26.719 9.894 -1.285 1.00 0.00 C ATOM 304 CD ARG A 157 25.796 11.103 -0.966 1.00 0.00 C ATOM 305 NE ARG A 157 24.492 10.626 -0.477 1.00 0.00 N ATOM 306 CZ ARG A 157 23.555 11.457 0.004 1.00 0.00 C ATOM 307 NH1 ARG A 157 23.773 12.746 0.062 1.00 0.00 N ATOM 308 NH2 ARG A 157 22.417 10.975 0.420 1.00 0.00 N ATOM 0 H ARG A 157 28.259 7.276 -1.114 1.00 0.00 H new ATOM 0 HA ARG A 157 26.444 7.111 -3.390 1.00 0.00 H new ATOM 0 HB2 ARG A 157 25.954 9.584 -3.312 1.00 0.00 H new ATOM 0 HB3 ARG A 157 25.110 8.650 -2.094 1.00 0.00 H new ATOM 0 HG2 ARG A 157 26.874 9.302 -0.383 1.00 0.00 H new ATOM 0 HG3 ARG A 157 27.698 10.253 -1.603 1.00 0.00 H new ATOM 0 HD2 ARG A 157 26.264 11.740 -0.216 1.00 0.00 H new ATOM 0 HD3 ARG A 157 25.658 11.711 -1.860 1.00 0.00 H new ATOM 0 HE ARG A 157 24.293 9.626 -0.505 1.00 0.00 H new ATOM 0 HH11 ARG A 157 24.662 13.128 -0.260 1.00 0.00 H new ATOM 0 HH12 ARG A 157 23.054 13.369 0.429 1.00 0.00 H new ATOM 0 HH21 ARG A 157 22.243 9.971 0.379 1.00 0.00 H new ATOM 0 HH22 ARG A 157 21.701 11.602 0.787 1.00 0.00 H new ATOM 322 N PHE A 158 29.429 8.018 -2.694 1.00 0.00 N ATOM 323 CA PHE A 158 30.778 8.329 -3.192 1.00 0.00 C ATOM 324 C PHE A 158 31.558 7.014 -3.316 1.00 0.00 C ATOM 325 O PHE A 158 31.337 6.107 -2.508 1.00 0.00 O ATOM 326 CB PHE A 158 31.492 9.285 -2.193 1.00 0.00 C ATOM 327 CG PHE A 158 32.505 10.187 -2.925 1.00 0.00 C ATOM 328 CD1 PHE A 158 32.046 11.281 -3.693 1.00 0.00 C ATOM 329 CD2 PHE A 158 33.895 9.936 -2.840 1.00 0.00 C ATOM 330 CE1 PHE A 158 32.962 12.108 -4.363 1.00 0.00 C ATOM 331 CE2 PHE A 158 34.804 10.769 -3.513 1.00 0.00 C ATOM 332 CZ PHE A 158 34.338 11.852 -4.273 1.00 0.00 C ATOM 0 H PHE A 158 29.426 7.642 -1.746 1.00 0.00 H new ATOM 0 HA PHE A 158 30.724 8.820 -4.164 1.00 0.00 H new ATOM 0 HB2 PHE A 158 30.753 9.902 -1.682 1.00 0.00 H new ATOM 0 HB3 PHE A 158 32.004 8.702 -1.428 1.00 0.00 H new ATOM 0 HD1 PHE A 158 30.987 11.482 -3.765 1.00 0.00 H new ATOM 0 HD2 PHE A 158 34.258 9.103 -2.257 1.00 0.00 H new ATOM 0 HE1 PHE A 158 32.606 12.943 -4.949 1.00 0.00 H new ATOM 0 HE2 PHE A 158 35.864 10.575 -3.445 1.00 0.00 H new ATOM 0 HZ PHE A 158 35.040 12.490 -4.790 1.00 0.00 H new