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 -4:sc= 0.0608 USER MOD ----------------------------------------------------------------- ATOM 89 N TRP A 144 17.223 1.357 -0.352 1.00 0.00 N ATOM 90 CA TRP A 144 16.909 1.021 1.061 1.00 0.00 C ATOM 91 C TRP A 144 17.642 -0.235 1.550 1.00 0.00 C ATOM 92 O TRP A 144 17.489 -1.316 0.976 1.00 0.00 O ATOM 93 CB TRP A 144 15.379 0.825 1.217 1.00 0.00 C ATOM 94 CG TRP A 144 14.985 0.869 2.680 1.00 0.00 C ATOM 95 CD1 TRP A 144 14.925 -0.201 3.512 1.00 0.00 C ATOM 96 CD2 TRP A 144 14.610 2.027 3.486 1.00 0.00 C ATOM 97 NE1 TRP A 144 14.523 0.230 4.765 1.00 0.00 N ATOM 98 CE2 TRP A 144 14.314 1.591 4.797 1.00 0.00 C ATOM 99 CE3 TRP A 144 14.494 3.399 3.204 1.00 0.00 C ATOM 100 CZ2 TRP A 144 13.913 2.477 5.796 1.00 0.00 C ATOM 101 CZ3 TRP A 144 14.090 4.301 4.208 1.00 0.00 C ATOM 102 CH2 TRP A 144 13.797 3.841 5.502 1.00 0.00 C ATOM 0 HA TRP A 144 17.253 1.853 1.676 1.00 0.00 H new ATOM 0 HB2 TRP A 144 14.849 1.603 0.668 1.00 0.00 H new ATOM 0 HB3 TRP A 144 15.083 -0.130 0.783 1.00 0.00 H new ATOM 0 HD1 TRP A 144 15.153 -1.221 3.241 1.00 0.00 H new ATOM 0 HE1 TRP A 144 14.397 -0.386 5.568 1.00 0.00 H new ATOM 0 HE3 TRP A 144 14.716 3.764 2.212 1.00 0.00 H new ATOM 0 HZ2 TRP A 144 13.693 2.114 6.789 1.00 0.00 H new ATOM 0 HZ3 TRP A 144 14.005 5.353 3.981 1.00 0.00 H new ATOM 0 HH2 TRP A 144 13.484 4.536 6.267 1.00 0.00 H new ATOM 113 N VAL A 145 18.419 -0.062 2.639 1.00 0.00 N ATOM 114 CA VAL A 145 19.179 -1.153 3.270 1.00 0.00 C ATOM 115 C VAL A 145 18.666 -1.351 4.711 1.00 0.00 C ATOM 116 O VAL A 145 18.583 -0.379 5.474 1.00 0.00 O ATOM 117 CB VAL A 145 20.712 -0.805 3.241 1.00 0.00 C ATOM 118 CG1 VAL A 145 21.009 0.535 3.991 1.00 0.00 C ATOM 119 CG2 VAL A 145 21.566 -1.969 3.855 1.00 0.00 C ATOM 0 H VAL A 145 18.535 0.839 3.103 1.00 0.00 H new ATOM 0 HA VAL A 145 19.038 -2.086 2.725 1.00 0.00 H new ATOM 0 HB VAL A 145 20.995 -0.680 2.196 1.00 0.00 H new ATOM 0 HG11 VAL A 145 22.078 0.745 3.951 1.00 0.00 H new ATOM 0 HG12 VAL A 145 20.462 1.348 3.514 1.00 0.00 H new ATOM 0 HG13 VAL A 145 20.695 0.447 5.031 1.00 0.00 H new ATOM 0 HG21 VAL A 145 22.622 -1.702 3.822 1.00 0.00 H new ATOM 0 HG22 VAL A 145 21.265 -2.134 4.890 1.00 0.00 H new ATOM 0 HG23 VAL A 145 21.405 -2.881 3.280 1.00 0.00 H new ATOM 129 N GLU A 146 18.311 -2.597 5.072 1.00 0.00 N ATOM 130 CA GLU A 146 17.802 -2.914 6.424 1.00 0.00 C ATOM 131 C GLU A 146 18.761 -3.879 7.149 1.00 0.00 C ATOM 132 O GLU A 146 18.881 -5.048 6.781 1.00 0.00 O ATOM 133 CB GLU A 146 16.355 -3.505 6.340 1.00 0.00 C ATOM 134 CG GLU A 146 16.258 -4.689 5.328 1.00 0.00 C ATOM 135 CD GLU A 146 14.797 -5.148 5.181 1.00 0.00 C ATOM 136 OE1 GLU A 146 14.027 -4.417 4.577 1.00 0.00 O ATOM 137 OE2 GLU A 146 14.470 -6.215 5.678 1.00 0.00 O ATOM 0 H GLU A 146 18.366 -3.402 4.449 1.00 0.00 H new ATOM 0 HA GLU A 146 17.753 -1.993 7.005 1.00 0.00 H new ATOM 0 HB2 GLU A 146 16.047 -3.848 7.328 1.00 0.00 H new ATOM 0 HB3 GLU A 146 15.660 -2.719 6.044 1.00 0.00 H new ATOM 0 HG2 GLU A 146 16.649 -4.380 4.358 1.00 0.00 H new ATOM 0 HG3 GLU A 146 16.875 -5.520 5.670 1.00 0.00 H new ATOM 144 N ALA A 147 19.433 -3.359 8.192 1.00 0.00 N ATOM 145 CA ALA A 147 20.383 -4.130 9.019 1.00 0.00 C ATOM 146 C ALA A 147 19.942 -4.033 10.487 1.00 0.00 C ATOM 147 O ALA A 147 19.214 -3.110 10.858 1.00 0.00 O ATOM 148 CB ALA A 147 21.810 -3.573 8.831 1.00 0.00 C ATOM 0 H ALA A 147 19.333 -2.388 8.487 1.00 0.00 H new ATOM 0 HA ALA A 147 20.389 -5.177 8.716 1.00 0.00 H new ATOM 0 HB1 ALA A 147 22.507 -4.145 9.443 1.00 0.00 H new ATOM 0 HB2 ALA A 147 22.097 -3.654 7.783 1.00 0.00 H new ATOM 0 HB3 ALA A 147 21.835 -2.526 9.134 1.00 0.00 H new ATOM 154 N VAL A 148 20.343 -5.014 11.308 1.00 0.00 N ATOM 155 CA VAL A 148 19.929 -5.085 12.720 1.00 0.00 C ATOM 156 C VAL A 148 20.251 -3.817 13.530 1.00 0.00 C ATOM 157 O VAL A 148 19.435 -3.404 14.362 1.00 0.00 O ATOM 158 CB VAL A 148 20.618 -6.334 13.383 1.00 0.00 C ATOM 159 CG1 VAL A 148 20.155 -7.649 12.672 1.00 0.00 C ATOM 160 CG2 VAL A 148 22.184 -6.219 13.296 1.00 0.00 C ATOM 0 H VAL A 148 20.957 -5.775 11.018 1.00 0.00 H new ATOM 0 HA VAL A 148 18.843 -5.177 12.732 1.00 0.00 H new ATOM 0 HB VAL A 148 20.323 -6.364 14.432 1.00 0.00 H new ATOM 0 HG11 VAL A 148 20.639 -8.506 13.141 1.00 0.00 H new ATOM 0 HG12 VAL A 148 19.073 -7.750 12.762 1.00 0.00 H new ATOM 0 HG13 VAL A 148 20.429 -7.609 11.618 1.00 0.00 H new ATOM 0 HG21 VAL A 148 22.639 -7.094 13.761 1.00 0.00 H new ATOM 0 HG22 VAL A 148 22.487 -6.164 12.250 1.00 0.00 H new ATOM 0 HG23 VAL A 148 22.512 -5.319 13.817 1.00 0.00 H new ATOM 170 N ALA A 149 21.425 -3.219 13.311 1.00 0.00 N ATOM 171 CA ALA A 149 21.814 -2.015 14.066 1.00 0.00 C ATOM 172 C ALA A 149 21.504 -0.736 13.276 1.00 0.00 C ATOM 173 O ALA A 149 21.303 0.327 13.870 1.00 0.00 O ATOM 174 CB ALA A 149 23.336 -2.084 14.352 1.00 0.00 C ATOM 0 H ALA A 149 22.115 -3.538 12.631 1.00 0.00 H new ATOM 0 HA ALA A 149 21.245 -1.984 14.995 1.00 0.00 H new ATOM 0 HB1 ALA A 149 23.642 -1.199 14.911 1.00 0.00 H new ATOM 0 HB2 ALA A 149 23.556 -2.977 14.937 1.00 0.00 H new ATOM 0 HB3 ALA A 149 23.882 -2.124 13.409 1.00 0.00 H new ATOM 180 N TYR A 150 21.464 -0.863 11.937 1.00 0.00 N ATOM 181 CA TYR A 150 21.172 0.273 11.042 1.00 0.00 C ATOM 182 C TYR A 150 19.899 0.037 10.214 1.00 0.00 C ATOM 183 O TYR A 150 19.794 -0.975 9.521 1.00 0.00 O ATOM 184 CB TYR A 150 22.382 0.553 10.109 1.00 0.00 C ATOM 185 CG TYR A 150 22.182 1.902 9.390 1.00 0.00 C ATOM 186 CD1 TYR A 150 21.756 1.948 8.044 1.00 0.00 C ATOM 187 CD2 TYR A 150 22.401 3.112 10.086 1.00 0.00 C ATOM 188 CE1 TYR A 150 21.558 3.184 7.411 1.00 0.00 C ATOM 189 CE2 TYR A 150 22.201 4.343 9.443 1.00 0.00 C ATOM 190 CZ TYR A 150 21.782 4.377 8.110 1.00 0.00 C ATOM 191 OH TYR A 150 21.584 5.590 7.482 1.00 0.00 O ATOM 0 H TYR A 150 21.631 -1.743 11.450 1.00 0.00 H new ATOM 0 HA TYR A 150 20.997 1.147 11.669 1.00 0.00 H new ATOM 0 HB2 TYR A 150 23.304 0.572 10.689 1.00 0.00 H new ATOM 0 HB3 TYR A 150 22.483 -0.249 9.377 1.00 0.00 H new ATOM 0 HD1 TYR A 150 21.583 1.030 7.502 1.00 0.00 H new ATOM 0 HD2 TYR A 150 22.723 3.089 11.116 1.00 0.00 H new ATOM 0 HE1 TYR A 150 21.232 3.216 6.382 1.00 0.00 H new ATOM 0 HE2 TYR A 150 22.371 5.265 9.979 1.00 0.00 H new ATOM 0 HH TYR A 150 21.359 5.438 6.540 1.00 0.00 H new ATOM 201 N VAL A 151 18.975 1.009 10.242 1.00 0.00 N ATOM 202 CA VAL A 151 17.740 0.955 9.438 1.00 0.00 C ATOM 203 C VAL A 151 17.568 2.336 8.802 1.00 0.00 C ATOM 204 O VAL A 151 17.460 3.334 9.518 1.00 0.00 O ATOM 205 CB VAL A 151 16.498 0.597 10.329 1.00 0.00 C ATOM 206 CG1 VAL A 151 15.211 0.415 9.446 1.00 0.00 C ATOM 207 CG2 VAL A 151 16.776 -0.714 11.136 1.00 0.00 C ATOM 0 H VAL A 151 19.059 1.848 10.816 1.00 0.00 H new ATOM 0 HA VAL A 151 17.812 0.178 8.677 1.00 0.00 H new ATOM 0 HB VAL A 151 16.328 1.419 11.024 1.00 0.00 H new ATOM 0 HG11 VAL A 151 14.363 0.167 10.085 1.00 0.00 H new ATOM 0 HG12 VAL A 151 15.003 1.341 8.910 1.00 0.00 H new ATOM 0 HG13 VAL A 151 15.372 -0.390 8.729 1.00 0.00 H new ATOM 0 HG21 VAL A 151 15.908 -0.954 11.751 1.00 0.00 H new ATOM 0 HG22 VAL A 151 16.968 -1.534 10.444 1.00 0.00 H new ATOM 0 HG23 VAL A 151 17.646 -0.569 11.777 1.00 0.00 H new ATOM 217 N GLY A 152 17.560 2.386 7.461 1.00 0.00 N ATOM 218 CA GLY A 152 17.422 3.656 6.738 1.00 0.00 C ATOM 219 C GLY A 152 18.111 3.581 5.370 1.00 0.00 C ATOM 220 O GLY A 152 18.595 2.514 4.987 1.00 0.00 O ATOM 0 H GLY A 152 17.647 1.566 6.860 1.00 0.00 H new ATOM 0 HA2 GLY A 152 16.366 3.892 6.606 1.00 0.00 H new ATOM 0 HA3 GLY A 152 17.858 4.464 7.326 1.00 0.00 H new ATOM 224 N PRO A 153 18.171 4.686 4.619 1.00 0.00 N ATOM 225 CA PRO A 153 18.832 4.708 3.267 1.00 0.00 C ATOM 226 C PRO A 153 20.358 4.534 3.365 1.00 0.00 C ATOM 227 O PRO A 153 20.965 4.812 4.399 1.00 0.00 O ATOM 228 CB PRO A 153 18.442 6.087 2.684 1.00 0.00 C ATOM 229 CG PRO A 153 18.203 6.953 3.886 1.00 0.00 C ATOM 230 CD PRO A 153 17.613 6.022 4.960 1.00 0.00 C ATOM 0 HA PRO A 153 18.507 3.882 2.634 1.00 0.00 H new ATOM 0 HB2 PRO A 153 19.236 6.491 2.056 1.00 0.00 H new ATOM 0 HB3 PRO A 153 17.549 6.016 2.063 1.00 0.00 H new ATOM 0 HG2 PRO A 153 19.131 7.409 4.230 1.00 0.00 H new ATOM 0 HG3 PRO A 153 17.516 7.766 3.652 1.00 0.00 H new ATOM 0 HD2 PRO A 153 17.905 6.333 5.963 1.00 0.00 H new ATOM 0 HD3 PRO A 153 16.523 6.019 4.932 1.00 0.00 H new ATOM 238 N ASP A 154 20.945 4.059 2.263 1.00 0.00 N ATOM 239 CA ASP A 154 22.388 3.802 2.151 1.00 0.00 C ATOM 240 C ASP A 154 23.210 5.094 2.256 1.00 0.00 C ATOM 241 O ASP A 154 23.004 6.038 1.491 1.00 0.00 O ATOM 242 CB ASP A 154 22.641 3.117 0.787 1.00 0.00 C ATOM 243 CG ASP A 154 24.099 2.715 0.578 1.00 0.00 C ATOM 244 OD1 ASP A 154 24.380 2.116 -0.448 1.00 0.00 O ATOM 245 OD2 ASP A 154 24.906 2.997 1.439 1.00 0.00 O ATOM 0 H ASP A 154 20.428 3.839 1.412 1.00 0.00 H new ATOM 0 HA ASP A 154 22.704 3.161 2.974 1.00 0.00 H new ATOM 0 HB2 ASP A 154 22.012 2.230 0.711 1.00 0.00 H new ATOM 0 HB3 ASP A 154 22.339 3.792 -0.013 1.00 0.00 H new ATOM 250 N ARG A 155 24.134 5.106 3.218 1.00 0.00 N ATOM 251 CA ARG A 155 25.010 6.264 3.464 1.00 0.00 C ATOM 252 C ARG A 155 26.126 6.345 2.398 1.00 0.00 C ATOM 253 O ARG A 155 26.944 7.270 2.423 1.00 0.00 O ATOM 254 CB ARG A 155 25.616 6.154 4.897 1.00 0.00 C ATOM 255 CG ARG A 155 24.502 6.293 5.988 1.00 0.00 C ATOM 256 CD ARG A 155 25.079 6.088 7.420 1.00 0.00 C ATOM 257 NE ARG A 155 25.330 4.656 7.694 1.00 0.00 N ATOM 258 CZ ARG A 155 25.837 4.235 8.864 1.00 0.00 C ATOM 259 NH1 ARG A 155 26.251 5.096 9.758 1.00 0.00 N ATOM 260 NH2 ARG A 155 25.928 2.960 9.104 1.00 0.00 N ATOM 0 H ARG A 155 24.300 4.321 3.848 1.00 0.00 H new ATOM 0 HA ARG A 155 24.423 7.180 3.394 1.00 0.00 H new ATOM 0 HB2 ARG A 155 26.123 5.195 5.009 1.00 0.00 H new ATOM 0 HB3 ARG A 155 26.368 6.930 5.039 1.00 0.00 H new ATOM 0 HG2 ARG A 155 24.042 7.279 5.917 1.00 0.00 H new ATOM 0 HG3 ARG A 155 23.716 5.561 5.803 1.00 0.00 H new ATOM 0 HD2 ARG A 155 26.007 6.650 7.525 1.00 0.00 H new ATOM 0 HD3 ARG A 155 24.381 6.485 8.157 1.00 0.00 H new ATOM 0 HE ARG A 155 25.112 3.968 6.973 1.00 0.00 H new ATOM 0 HH11 ARG A 155 26.190 6.096 9.569 1.00 0.00 H new ATOM 0 HH12 ARG A 155 26.635 4.767 10.644 1.00 0.00 H new ATOM 0 HH21 ARG A 155 25.615 2.286 8.405 1.00 0.00 H new ATOM 0 HH22 ARG A 155 26.312 2.634 9.991 1.00 0.00 H new ATOM 274 N ARG A 156 26.135 5.375 1.465 1.00 0.00 N ATOM 275 CA ARG A 156 27.134 5.317 0.369 1.00 0.00 C ATOM 276 C ARG A 156 26.581 6.020 -0.883 1.00 0.00 C ATOM 277 O ARG A 156 25.420 5.824 -1.248 1.00 0.00 O ATOM 278 CB ARG A 156 27.469 3.830 0.039 1.00 0.00 C ATOM 279 CG ARG A 156 27.997 3.097 1.320 1.00 0.00 C ATOM 280 CD ARG A 156 28.239 1.587 1.063 1.00 0.00 C ATOM 281 NE ARG A 156 28.505 0.912 2.345 1.00 0.00 N ATOM 282 CZ ARG A 156 28.745 -0.401 2.437 1.00 0.00 C ATOM 283 NH1 ARG A 156 28.874 -1.134 1.363 1.00 0.00 N ATOM 284 NH2 ARG A 156 28.856 -0.946 3.616 1.00 0.00 N ATOM 0 H ARG A 156 25.458 4.613 1.445 1.00 0.00 H new ATOM 0 HA ARG A 156 28.044 5.826 0.688 1.00 0.00 H new ATOM 0 HB2 ARG A 156 26.580 3.324 -0.338 1.00 0.00 H new ATOM 0 HB3 ARG A 156 28.220 3.785 -0.750 1.00 0.00 H new ATOM 0 HG2 ARG A 156 28.926 3.563 1.648 1.00 0.00 H new ATOM 0 HG3 ARG A 156 27.277 3.217 2.130 1.00 0.00 H new ATOM 0 HD2 ARG A 156 27.368 1.144 0.580 1.00 0.00 H new ATOM 0 HD3 ARG A 156 29.082 1.452 0.386 1.00 0.00 H new ATOM 0 HE ARG A 156 28.506 1.469 3.199 1.00 0.00 H new ATOM 0 HH11 ARG A 156 28.792 -0.706 0.441 1.00 0.00 H new ATOM 0 HH12 ARG A 156 29.057 -2.134 1.447 1.00 0.00 H new ATOM 0 HH21 ARG A 156 28.760 -0.373 4.454 1.00 0.00 H new ATOM 0 HH22 ARG A 156 29.039 -1.946 3.700 1.00 0.00 H new ATOM 298 N ARG A 157 27.423 6.853 -1.516 1.00 0.00 N ATOM 299 CA ARG A 157 27.043 7.616 -2.712 1.00 0.00 C ATOM 300 C ARG A 157 28.298 7.955 -3.538 1.00 0.00 C ATOM 301 O ARG A 157 28.192 8.303 -4.718 1.00 0.00 O ATOM 302 CB ARG A 157 26.302 8.911 -2.257 1.00 0.00 C ATOM 303 CG ARG A 157 25.688 9.698 -3.461 1.00 0.00 C ATOM 304 CD ARG A 157 24.822 10.885 -2.952 1.00 0.00 C ATOM 305 NE ARG A 157 23.689 10.380 -2.156 1.00 0.00 N ATOM 306 CZ ARG A 157 22.860 11.193 -1.481 1.00 0.00 C ATOM 307 NH1 ARG A 157 23.044 12.487 -1.489 1.00 0.00 N ATOM 308 NH2 ARG A 157 21.865 10.684 -0.805 1.00 0.00 N ATOM 0 H ARG A 157 28.383 7.015 -1.213 1.00 0.00 H new ATOM 0 HA ARG A 157 26.379 7.027 -3.344 1.00 0.00 H new ATOM 0 HB2 ARG A 157 25.510 8.646 -1.557 1.00 0.00 H new ATOM 0 HB3 ARG A 157 26.998 9.556 -1.721 1.00 0.00 H new ATOM 0 HG2 ARG A 157 26.485 10.071 -4.103 1.00 0.00 H new ATOM 0 HG3 ARG A 157 25.078 9.029 -4.067 1.00 0.00 H new ATOM 0 HD2 ARG A 157 25.431 11.557 -2.347 1.00 0.00 H new ATOM 0 HD3 ARG A 157 24.453 11.465 -3.798 1.00 0.00 H new ATOM 0 HE ARG A 157 23.528 9.374 -2.116 1.00 0.00 H new ATOM 0 HH11 ARG A 157 23.823 12.888 -2.011 1.00 0.00 H new ATOM 0 HH12 ARG A 157 22.409 13.096 -0.973 1.00 0.00 H new ATOM 0 HH21 ARG A 157 21.721 9.674 -0.792 1.00 0.00 H new ATOM 0 HH22 ARG A 157 21.232 11.296 -0.290 1.00 0.00 H new ATOM 322 N PHE A 158 29.479 7.801 -2.920 1.00 0.00 N ATOM 323 CA PHE A 158 30.778 8.035 -3.582 1.00 0.00 C ATOM 324 C PHE A 158 31.530 6.699 -3.675 1.00 0.00 C ATOM 325 O PHE A 158 31.392 5.871 -2.771 1.00 0.00 O ATOM 326 CB PHE A 158 31.604 9.057 -2.751 1.00 0.00 C ATOM 327 CG PHE A 158 32.614 9.803 -3.643 1.00 0.00 C ATOM 328 CD1 PHE A 158 33.996 9.509 -3.577 1.00 0.00 C ATOM 329 CD2 PHE A 158 32.160 10.797 -4.536 1.00 0.00 C ATOM 330 CE1 PHE A 158 34.903 10.201 -4.393 1.00 0.00 C ATOM 331 CE2 PHE A 158 33.074 11.485 -5.351 1.00 0.00 C ATOM 332 CZ PHE A 158 34.444 11.188 -5.279 1.00 0.00 C ATOM 0 H PHE A 158 29.564 7.510 -1.946 1.00 0.00 H new ATOM 0 HA PHE A 158 30.625 8.438 -4.583 1.00 0.00 H new ATOM 0 HB2 PHE A 158 30.933 9.773 -2.277 1.00 0.00 H new ATOM 0 HB3 PHE A 158 32.133 8.538 -1.951 1.00 0.00 H new ATOM 0 HD1 PHE A 158 34.354 8.750 -2.897 1.00 0.00 H new ATOM 0 HD2 PHE A 158 31.107 11.029 -4.593 1.00 0.00 H new ATOM 0 HE1 PHE A 158 35.957 9.974 -4.339 1.00 0.00 H new ATOM 0 HE2 PHE A 158 32.722 12.244 -6.034 1.00 0.00 H new ATOM 0 HZ PHE A 158 35.145 11.719 -5.906 1.00 0.00 H new