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 -14:sc= 0.74 USER MOD ----------------------------------------------------------------- ATOM 89 N TRP A 144 16.797 1.803 -0.546 1.00 0.00 N ATOM 90 CA TRP A 144 16.509 1.335 0.833 1.00 0.00 C ATOM 91 C TRP A 144 17.274 0.053 1.201 1.00 0.00 C ATOM 92 O TRP A 144 17.087 -0.986 0.563 1.00 0.00 O ATOM 93 CB TRP A 144 14.986 1.095 0.975 1.00 0.00 C ATOM 94 CG TRP A 144 14.592 1.035 2.433 1.00 0.00 C ATOM 95 CD1 TRP A 144 14.533 -0.090 3.187 1.00 0.00 C ATOM 96 CD2 TRP A 144 14.219 2.134 3.316 1.00 0.00 C ATOM 97 NE1 TRP A 144 14.133 0.251 4.468 1.00 0.00 N ATOM 98 CE2 TRP A 144 13.925 1.608 4.595 1.00 0.00 C ATOM 99 CE3 TRP A 144 14.101 3.521 3.127 1.00 0.00 C ATOM 100 CZ2 TRP A 144 13.526 2.425 5.652 1.00 0.00 C ATOM 101 CZ3 TRP A 144 13.700 4.354 4.190 1.00 0.00 C ATOM 102 CH2 TRP A 144 13.410 3.805 5.450 1.00 0.00 C ATOM 0 HA TRP A 144 16.845 2.110 1.521 1.00 0.00 H new ATOM 0 HB2 TRP A 144 14.438 1.895 0.477 1.00 0.00 H new ATOM 0 HB3 TRP A 144 14.711 0.164 0.480 1.00 0.00 H new ATOM 0 HD1 TRP A 144 14.761 -1.089 2.845 1.00 0.00 H new ATOM 0 HE1 TRP A 144 14.007 -0.420 5.226 1.00 0.00 H new ATOM 0 HE3 TRP A 144 14.319 3.951 2.161 1.00 0.00 H new ATOM 0 HZ2 TRP A 144 13.308 1.996 6.619 1.00 0.00 H new ATOM 0 HZ3 TRP A 144 13.615 5.420 4.035 1.00 0.00 H new ATOM 0 HH2 TRP A 144 13.098 4.446 6.261 1.00 0.00 H new ATOM 113 N VAL A 145 18.108 0.144 2.258 1.00 0.00 N ATOM 114 CA VAL A 145 18.889 -1.003 2.762 1.00 0.00 C ATOM 115 C VAL A 145 18.412 -1.338 4.188 1.00 0.00 C ATOM 116 O VAL A 145 18.282 -0.432 5.019 1.00 0.00 O ATOM 117 CB VAL A 145 20.422 -0.661 2.729 1.00 0.00 C ATOM 118 CG1 VAL A 145 20.744 0.620 3.562 1.00 0.00 C ATOM 119 CG2 VAL A 145 21.278 -1.871 3.246 1.00 0.00 C ATOM 0 H VAL A 145 18.258 1.007 2.781 1.00 0.00 H new ATOM 0 HA VAL A 145 18.735 -1.877 2.129 1.00 0.00 H new ATOM 0 HB VAL A 145 20.686 -0.463 1.690 1.00 0.00 H new ATOM 0 HG11 VAL A 145 21.814 0.825 3.516 1.00 0.00 H new ATOM 0 HG12 VAL A 145 20.194 1.468 3.153 1.00 0.00 H new ATOM 0 HG13 VAL A 145 20.449 0.463 4.600 1.00 0.00 H new ATOM 0 HG21 VAL A 145 22.336 -1.609 3.213 1.00 0.00 H new ATOM 0 HG22 VAL A 145 20.994 -2.106 4.272 1.00 0.00 H new ATOM 0 HG23 VAL A 145 21.100 -2.740 2.612 1.00 0.00 H new ATOM 129 N GLU A 146 18.139 -2.627 4.462 1.00 0.00 N ATOM 130 CA GLU A 146 17.670 -3.066 5.794 1.00 0.00 C ATOM 131 C GLU A 146 18.693 -4.015 6.452 1.00 0.00 C ATOM 132 O GLU A 146 18.853 -5.162 6.030 1.00 0.00 O ATOM 133 CB GLU A 146 16.266 -3.749 5.687 1.00 0.00 C ATOM 134 CG GLU A 146 16.214 -4.806 4.539 1.00 0.00 C ATOM 135 CD GLU A 146 14.826 -5.471 4.485 1.00 0.00 C ATOM 136 OE1 GLU A 146 14.032 -5.085 3.641 1.00 0.00 O ATOM 137 OE2 GLU A 146 14.581 -6.351 5.296 1.00 0.00 O ATOM 0 H GLU A 146 18.234 -3.382 3.783 1.00 0.00 H new ATOM 0 HA GLU A 146 17.573 -2.184 6.428 1.00 0.00 H new ATOM 0 HB2 GLU A 146 16.024 -4.231 6.634 1.00 0.00 H new ATOM 0 HB3 GLU A 146 15.505 -2.988 5.513 1.00 0.00 H new ATOM 0 HG2 GLU A 146 16.432 -4.327 3.585 1.00 0.00 H new ATOM 0 HG3 GLU A 146 16.981 -5.563 4.698 1.00 0.00 H new ATOM 144 N ALA A 147 19.371 -3.511 7.499 1.00 0.00 N ATOM 145 CA ALA A 147 20.376 -4.277 8.263 1.00 0.00 C ATOM 146 C ALA A 147 19.968 -4.274 9.744 1.00 0.00 C ATOM 147 O ALA A 147 19.242 -3.380 10.185 1.00 0.00 O ATOM 148 CB ALA A 147 21.772 -3.650 8.067 1.00 0.00 C ATOM 0 H ALA A 147 19.238 -2.559 7.841 1.00 0.00 H new ATOM 0 HA ALA A 147 20.422 -5.307 7.908 1.00 0.00 H new ATOM 0 HB1 ALA A 147 22.509 -4.219 8.633 1.00 0.00 H new ATOM 0 HB2 ALA A 147 22.034 -3.668 7.009 1.00 0.00 H new ATOM 0 HB3 ALA A 147 21.761 -2.619 8.420 1.00 0.00 H new ATOM 154 N VAL A 148 20.390 -5.300 10.500 1.00 0.00 N ATOM 155 CA VAL A 148 20.001 -5.461 11.913 1.00 0.00 C ATOM 156 C VAL A 148 20.323 -4.242 12.793 1.00 0.00 C ATOM 157 O VAL A 148 19.535 -3.912 13.686 1.00 0.00 O ATOM 158 CB VAL A 148 20.711 -6.741 12.492 1.00 0.00 C ATOM 159 CG1 VAL A 148 20.253 -8.016 11.709 1.00 0.00 C ATOM 160 CG2 VAL A 148 22.274 -6.605 12.398 1.00 0.00 C ATOM 0 H VAL A 148 21.005 -6.036 10.154 1.00 0.00 H new ATOM 0 HA VAL A 148 18.916 -5.565 11.934 1.00 0.00 H new ATOM 0 HB VAL A 148 20.428 -6.837 13.540 1.00 0.00 H new ATOM 0 HG11 VAL A 148 20.752 -8.894 12.120 1.00 0.00 H new ATOM 0 HG12 VAL A 148 19.174 -8.134 11.805 1.00 0.00 H new ATOM 0 HG13 VAL A 148 20.514 -7.910 10.656 1.00 0.00 H new ATOM 0 HG21 VAL A 148 22.742 -7.502 12.804 1.00 0.00 H new ATOM 0 HG22 VAL A 148 22.567 -6.483 11.355 1.00 0.00 H new ATOM 0 HG23 VAL A 148 22.599 -5.735 12.970 1.00 0.00 H new ATOM 170 N ALA A 149 21.467 -3.591 12.562 1.00 0.00 N ATOM 171 CA ALA A 149 21.853 -2.427 13.381 1.00 0.00 C ATOM 172 C ALA A 149 21.510 -1.107 12.676 1.00 0.00 C ATOM 173 O ALA A 149 21.297 -0.087 13.337 1.00 0.00 O ATOM 174 CB ALA A 149 23.379 -2.492 13.639 1.00 0.00 C ATOM 0 H ALA A 149 22.134 -3.840 11.831 1.00 0.00 H new ATOM 0 HA ALA A 149 21.300 -2.459 14.320 1.00 0.00 H new ATOM 0 HB1 ALA A 149 23.682 -1.638 14.244 1.00 0.00 H new ATOM 0 HB2 ALA A 149 23.620 -3.415 14.167 1.00 0.00 H new ATOM 0 HB3 ALA A 149 23.910 -2.470 12.687 1.00 0.00 H new ATOM 180 N TYR A 150 21.449 -1.150 11.332 1.00 0.00 N ATOM 181 CA TYR A 150 21.116 0.036 10.517 1.00 0.00 C ATOM 182 C TYR A 150 19.835 -0.177 9.691 1.00 0.00 C ATOM 183 O TYR A 150 19.749 -1.140 8.927 1.00 0.00 O ATOM 184 CB TYR A 150 22.303 0.412 9.593 1.00 0.00 C ATOM 185 CG TYR A 150 22.019 1.773 8.925 1.00 0.00 C ATOM 186 CD1 TYR A 150 21.514 1.834 7.608 1.00 0.00 C ATOM 187 CD2 TYR A 150 22.233 2.973 9.639 1.00 0.00 C ATOM 188 CE1 TYR A 150 21.232 3.075 7.022 1.00 0.00 C ATOM 189 CE2 TYR A 150 21.953 4.210 9.040 1.00 0.00 C ATOM 190 CZ TYR A 150 21.452 4.258 7.735 1.00 0.00 C ATOM 191 OH TYR A 150 21.168 5.478 7.152 1.00 0.00 O ATOM 0 H TYR A 150 21.626 -1.993 10.786 1.00 0.00 H new ATOM 0 HA TYR A 150 20.929 0.862 11.203 1.00 0.00 H new ATOM 0 HB2 TYR A 150 23.226 0.463 10.170 1.00 0.00 H new ATOM 0 HB3 TYR A 150 22.445 -0.356 8.833 1.00 0.00 H new ATOM 0 HD1 TYR A 150 21.345 0.924 7.052 1.00 0.00 H new ATOM 0 HD2 TYR A 150 22.613 2.938 10.649 1.00 0.00 H new ATOM 0 HE1 TYR A 150 20.843 3.118 6.015 1.00 0.00 H new ATOM 0 HE2 TYR A 150 22.124 5.126 9.587 1.00 0.00 H new ATOM 0 HH TYR A 150 21.042 5.358 6.188 1.00 0.00 H new ATOM 201 N VAL A 151 18.881 0.760 9.802 1.00 0.00 N ATOM 202 CA VAL A 151 17.636 0.721 9.014 1.00 0.00 C ATOM 203 C VAL A 151 17.405 2.132 8.463 1.00 0.00 C ATOM 204 O VAL A 151 17.263 3.085 9.233 1.00 0.00 O ATOM 205 CB VAL A 151 16.423 0.261 9.898 1.00 0.00 C ATOM 206 CG1 VAL A 151 15.101 0.199 9.050 1.00 0.00 C ATOM 207 CG2 VAL A 151 16.716 -1.144 10.522 1.00 0.00 C ATOM 0 H VAL A 151 18.947 1.559 10.433 1.00 0.00 H new ATOM 0 HA VAL A 151 17.723 0.000 8.201 1.00 0.00 H new ATOM 0 HB VAL A 151 16.288 0.991 10.696 1.00 0.00 H new ATOM 0 HG11 VAL A 151 14.276 -0.122 9.686 1.00 0.00 H new ATOM 0 HG12 VAL A 151 14.883 1.187 8.644 1.00 0.00 H new ATOM 0 HG13 VAL A 151 15.226 -0.510 8.232 1.00 0.00 H new ATOM 0 HG21 VAL A 151 15.869 -1.454 11.133 1.00 0.00 H new ATOM 0 HG22 VAL A 151 16.874 -1.870 9.725 1.00 0.00 H new ATOM 0 HG23 VAL A 151 17.610 -1.087 11.143 1.00 0.00 H new ATOM 217 N GLY A 152 17.373 2.250 7.126 1.00 0.00 N ATOM 218 CA GLY A 152 17.167 3.539 6.453 1.00 0.00 C ATOM 219 C GLY A 152 17.952 3.590 5.135 1.00 0.00 C ATOM 220 O GLY A 152 18.583 2.597 4.761 1.00 0.00 O ATOM 0 H GLY A 152 17.488 1.462 6.488 1.00 0.00 H new ATOM 0 HA2 GLY A 152 16.105 3.687 6.256 1.00 0.00 H new ATOM 0 HA3 GLY A 152 17.487 4.352 7.105 1.00 0.00 H new ATOM 224 N PRO A 153 17.939 4.718 4.416 1.00 0.00 N ATOM 225 CA PRO A 153 18.691 4.857 3.117 1.00 0.00 C ATOM 226 C PRO A 153 20.208 4.649 3.279 1.00 0.00 C ATOM 227 O PRO A 153 20.779 4.921 4.333 1.00 0.00 O ATOM 228 CB PRO A 153 18.383 6.302 2.644 1.00 0.00 C ATOM 229 CG PRO A 153 17.137 6.698 3.380 1.00 0.00 C ATOM 230 CD PRO A 153 17.200 5.967 4.731 1.00 0.00 C ATOM 0 HA PRO A 153 18.380 4.096 2.401 1.00 0.00 H new ATOM 0 HB2 PRO A 153 19.208 6.976 2.874 1.00 0.00 H new ATOM 0 HB3 PRO A 153 18.232 6.340 1.565 1.00 0.00 H new ATOM 0 HG2 PRO A 153 17.092 7.778 3.521 1.00 0.00 H new ATOM 0 HG3 PRO A 153 16.245 6.412 2.822 1.00 0.00 H new ATOM 0 HD2 PRO A 153 17.718 6.560 5.485 1.00 0.00 H new ATOM 0 HD3 PRO A 153 16.204 5.757 5.120 1.00 0.00 H new ATOM 238 N ASP A 154 20.834 4.179 2.198 1.00 0.00 N ATOM 239 CA ASP A 154 22.280 3.921 2.134 1.00 0.00 C ATOM 240 C ASP A 154 23.096 5.214 2.284 1.00 0.00 C ATOM 241 O ASP A 154 22.842 6.201 1.592 1.00 0.00 O ATOM 242 CB ASP A 154 22.575 3.271 0.755 1.00 0.00 C ATOM 243 CG ASP A 154 24.037 2.860 0.593 1.00 0.00 C ATOM 244 OD1 ASP A 154 24.832 3.197 1.447 1.00 0.00 O ATOM 245 OD2 ASP A 154 24.335 2.197 -0.389 1.00 0.00 O ATOM 0 H ASP A 154 20.347 3.963 1.328 1.00 0.00 H new ATOM 0 HA ASP A 154 22.568 3.264 2.954 1.00 0.00 H new ATOM 0 HB2 ASP A 154 21.940 2.394 0.629 1.00 0.00 H new ATOM 0 HB3 ASP A 154 22.310 3.973 -0.036 1.00 0.00 H new ATOM 250 N ARG A 155 24.073 5.182 3.197 1.00 0.00 N ATOM 251 CA ARG A 155 24.947 6.340 3.466 1.00 0.00 C ATOM 252 C ARG A 155 26.046 6.462 2.388 1.00 0.00 C ATOM 253 O ARG A 155 26.861 7.386 2.432 1.00 0.00 O ATOM 254 CB ARG A 155 25.572 6.192 4.887 1.00 0.00 C ATOM 255 CG ARG A 155 24.469 6.299 5.992 1.00 0.00 C ATOM 256 CD ARG A 155 25.050 6.032 7.411 1.00 0.00 C ATOM 257 NE ARG A 155 25.283 4.587 7.623 1.00 0.00 N ATOM 258 CZ ARG A 155 25.738 4.106 8.790 1.00 0.00 C ATOM 259 NH1 ARG A 155 26.085 4.915 9.759 1.00 0.00 N ATOM 260 NH2 ARG A 155 25.843 2.821 8.955 1.00 0.00 N ATOM 0 H ARG A 155 24.283 4.363 3.768 1.00 0.00 H new ATOM 0 HA ARG A 155 24.354 7.254 3.431 1.00 0.00 H new ATOM 0 HB2 ARG A 155 26.082 5.232 4.967 1.00 0.00 H new ATOM 0 HB3 ARG A 155 26.324 6.966 5.041 1.00 0.00 H new ATOM 0 HG2 ARG A 155 24.020 7.292 5.963 1.00 0.00 H new ATOM 0 HG3 ARG A 155 23.674 5.583 5.783 1.00 0.00 H new ATOM 0 HD2 ARG A 155 25.986 6.577 7.534 1.00 0.00 H new ATOM 0 HD3 ARG A 155 24.361 6.408 8.167 1.00 0.00 H new ATOM 0 HE ARG A 155 25.092 3.937 6.860 1.00 0.00 H new ATOM 0 HH11 ARG A 155 26.011 5.924 9.632 1.00 0.00 H new ATOM 0 HH12 ARG A 155 26.429 4.536 10.641 1.00 0.00 H new ATOM 0 HH21 ARG A 155 25.580 2.187 8.201 1.00 0.00 H new ATOM 0 HH22 ARG A 155 26.188 2.447 9.839 1.00 0.00 H new ATOM 274 N ARG A 156 26.047 5.520 1.429 1.00 0.00 N ATOM 275 CA ARG A 156 27.030 5.491 0.320 1.00 0.00 C ATOM 276 C ARG A 156 26.455 6.176 -0.935 1.00 0.00 C ATOM 277 O ARG A 156 25.333 5.890 -1.354 1.00 0.00 O ATOM 278 CB ARG A 156 27.398 4.015 -0.021 1.00 0.00 C ATOM 279 CG ARG A 156 27.992 3.292 1.237 1.00 0.00 C ATOM 280 CD ARG A 156 28.306 1.801 0.946 1.00 0.00 C ATOM 281 NE ARG A 156 28.609 1.102 2.208 1.00 0.00 N ATOM 282 CZ ARG A 156 28.774 -0.226 2.275 1.00 0.00 C ATOM 283 NH1 ARG A 156 28.807 -0.952 1.190 1.00 0.00 N ATOM 284 NH2 ARG A 156 28.910 -0.791 3.440 1.00 0.00 N ATOM 0 H ARG A 156 25.371 4.757 1.396 1.00 0.00 H new ATOM 0 HA ARG A 156 27.923 6.030 0.638 1.00 0.00 H new ATOM 0 HB2 ARG A 156 26.512 3.484 -0.368 1.00 0.00 H new ATOM 0 HB3 ARG A 156 28.122 3.993 -0.836 1.00 0.00 H new ATOM 0 HG2 ARG A 156 28.903 3.801 1.553 1.00 0.00 H new ATOM 0 HG3 ARG A 156 27.285 3.361 2.064 1.00 0.00 H new ATOM 0 HD2 ARG A 156 27.456 1.330 0.453 1.00 0.00 H new ATOM 0 HD3 ARG A 156 29.153 1.724 0.264 1.00 0.00 H new ATOM 0 HE ARG A 156 28.696 1.651 3.063 1.00 0.00 H new ATOM 0 HH11 ARG A 156 28.707 -0.509 0.277 1.00 0.00 H new ATOM 0 HH12 ARG A 156 28.933 -1.962 1.256 1.00 0.00 H new ATOM 0 HH21 ARG A 156 28.890 -0.224 4.287 1.00 0.00 H new ATOM 0 HH22 ARG A 156 29.036 -1.801 3.505 1.00 0.00 H new ATOM 298 N ARG A 157 27.260 7.070 -1.524 1.00 0.00 N ATOM 299 CA ARG A 157 26.897 7.817 -2.741 1.00 0.00 C ATOM 300 C ARG A 157 28.177 8.255 -3.467 1.00 0.00 C ATOM 301 O ARG A 157 28.121 8.735 -4.602 1.00 0.00 O ATOM 302 CB ARG A 157 25.996 9.039 -2.388 1.00 0.00 C ATOM 303 CG ARG A 157 26.703 10.005 -1.376 1.00 0.00 C ATOM 304 CD ARG A 157 25.742 11.148 -0.938 1.00 0.00 C ATOM 305 NE ARG A 157 25.292 11.915 -2.114 1.00 0.00 N ATOM 306 CZ ARG A 157 24.477 12.977 -2.012 1.00 0.00 C ATOM 307 NH1 ARG A 157 24.043 13.374 -0.842 1.00 0.00 N ATOM 308 NH2 ARG A 157 24.112 13.619 -3.088 1.00 0.00 N ATOM 0 H ARG A 157 28.188 7.299 -1.169 1.00 0.00 H new ATOM 0 HA ARG A 157 26.321 7.172 -3.405 1.00 0.00 H new ATOM 0 HB2 ARG A 157 25.748 9.584 -3.299 1.00 0.00 H new ATOM 0 HB3 ARG A 157 25.057 8.688 -1.961 1.00 0.00 H new ATOM 0 HG2 ARG A 157 27.031 9.445 -0.501 1.00 0.00 H new ATOM 0 HG3 ARG A 157 27.595 10.430 -1.835 1.00 0.00 H new ATOM 0 HD2 ARG A 157 24.881 10.729 -0.417 1.00 0.00 H new ATOM 0 HD3 ARG A 157 26.249 11.810 -0.236 1.00 0.00 H new ATOM 0 HE ARG A 157 25.612 11.628 -3.039 1.00 0.00 H new ATOM 0 HH11 ARG A 157 24.324 12.875 0.002 1.00 0.00 H new ATOM 0 HH12 ARG A 157 23.424 14.182 -0.775 1.00 0.00 H new ATOM 0 HH21 ARG A 157 24.446 13.313 -4.002 1.00 0.00 H new ATOM 0 HH22 ARG A 157 23.493 14.426 -3.015 1.00 0.00 H new ATOM 322 N PHE A 158 29.324 8.033 -2.809 1.00 0.00 N ATOM 323 CA PHE A 158 30.658 8.334 -3.358 1.00 0.00 C ATOM 324 C PHE A 158 31.399 7.005 -3.555 1.00 0.00 C ATOM 325 O PHE A 158 31.192 6.079 -2.766 1.00 0.00 O ATOM 326 CB PHE A 158 31.432 9.246 -2.363 1.00 0.00 C ATOM 327 CG PHE A 158 32.403 10.182 -3.108 1.00 0.00 C ATOM 328 CD1 PHE A 158 33.792 9.912 -3.137 1.00 0.00 C ATOM 329 CD2 PHE A 158 31.908 11.330 -3.767 1.00 0.00 C ATOM 330 CE1 PHE A 158 34.664 10.781 -3.813 1.00 0.00 C ATOM 331 CE2 PHE A 158 32.787 12.192 -4.442 1.00 0.00 C ATOM 332 CZ PHE A 158 34.163 11.918 -4.464 1.00 0.00 C ATOM 0 H PHE A 158 29.354 7.635 -1.870 1.00 0.00 H new ATOM 0 HA PHE A 158 30.577 8.856 -4.311 1.00 0.00 H new ATOM 0 HB2 PHE A 158 30.725 9.838 -1.782 1.00 0.00 H new ATOM 0 HB3 PHE A 158 31.987 8.629 -1.656 1.00 0.00 H new ATOM 0 HD1 PHE A 158 34.182 9.037 -2.639 1.00 0.00 H new ATOM 0 HD2 PHE A 158 30.850 11.545 -3.751 1.00 0.00 H new ATOM 0 HE1 PHE A 158 35.724 10.573 -3.832 1.00 0.00 H new ATOM 0 HE2 PHE A 158 32.403 13.067 -4.945 1.00 0.00 H new ATOM 0 HZ PHE A 158 34.837 12.583 -4.983 1.00 0.00 H new