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 172:sc= 0.566 USER MOD ----------------------------------------------------------------- ATOM 89 N TRP A 144 16.585 1.573 -0.325 1.00 0.00 N ATOM 90 CA TRP A 144 16.389 1.093 1.066 1.00 0.00 C ATOM 91 C TRP A 144 17.173 -0.199 1.369 1.00 0.00 C ATOM 92 O TRP A 144 16.915 -1.241 0.761 1.00 0.00 O ATOM 93 CB TRP A 144 14.875 0.865 1.310 1.00 0.00 C ATOM 94 CG TRP A 144 14.577 0.812 2.792 1.00 0.00 C ATOM 95 CD1 TRP A 144 14.534 -0.313 3.544 1.00 0.00 C ATOM 96 CD2 TRP A 144 14.291 1.918 3.700 1.00 0.00 C ATOM 97 NE1 TRP A 144 14.223 0.035 4.849 1.00 0.00 N ATOM 98 CE2 TRP A 144 14.061 1.395 4.993 1.00 0.00 C ATOM 99 CE3 TRP A 144 14.202 3.309 3.523 1.00 0.00 C ATOM 100 CZ2 TRP A 144 13.751 2.219 6.074 1.00 0.00 C ATOM 101 CZ3 TRP A 144 13.892 4.149 4.611 1.00 0.00 C ATOM 102 CH2 TRP A 144 13.663 3.603 5.884 1.00 0.00 C ATOM 0 HA TRP A 144 16.777 1.857 1.739 1.00 0.00 H new ATOM 0 HB2 TRP A 144 14.301 1.668 0.847 1.00 0.00 H new ATOM 0 HB3 TRP A 144 14.561 -0.065 0.837 1.00 0.00 H new ATOM 0 HD1 TRP A 144 14.713 -1.316 3.186 1.00 0.00 H new ATOM 0 HE1 TRP A 144 14.126 -0.636 5.611 1.00 0.00 H new ATOM 0 HE3 TRP A 144 14.372 3.737 2.546 1.00 0.00 H new ATOM 0 HZ2 TRP A 144 13.580 1.792 7.051 1.00 0.00 H new ATOM 0 HZ3 TRP A 144 13.830 5.217 4.465 1.00 0.00 H new ATOM 0 HH2 TRP A 144 13.420 4.249 6.714 1.00 0.00 H new ATOM 113 N VAL A 145 18.098 -0.112 2.347 1.00 0.00 N ATOM 114 CA VAL A 145 18.907 -1.262 2.801 1.00 0.00 C ATOM 115 C VAL A 145 18.486 -1.606 4.243 1.00 0.00 C ATOM 116 O VAL A 145 18.406 -0.705 5.089 1.00 0.00 O ATOM 117 CB VAL A 145 20.439 -0.914 2.705 1.00 0.00 C ATOM 118 CG1 VAL A 145 20.793 0.367 3.527 1.00 0.00 C ATOM 119 CG2 VAL A 145 21.320 -2.123 3.180 1.00 0.00 C ATOM 0 H VAL A 145 18.305 0.755 2.843 1.00 0.00 H new ATOM 0 HA VAL A 145 18.736 -2.131 2.166 1.00 0.00 H new ATOM 0 HB VAL A 145 20.658 -0.712 1.656 1.00 0.00 H new ATOM 0 HG11 VAL A 145 21.859 0.575 3.436 1.00 0.00 H new ATOM 0 HG12 VAL A 145 20.224 1.214 3.144 1.00 0.00 H new ATOM 0 HG13 VAL A 145 20.543 0.207 4.576 1.00 0.00 H new ATOM 0 HG21 VAL A 145 22.374 -1.857 3.104 1.00 0.00 H new ATOM 0 HG22 VAL A 145 21.080 -2.363 4.216 1.00 0.00 H new ATOM 0 HG23 VAL A 145 21.118 -2.990 2.551 1.00 0.00 H new ATOM 129 N GLU A 146 18.198 -2.894 4.514 1.00 0.00 N ATOM 130 CA GLU A 146 17.767 -3.341 5.858 1.00 0.00 C ATOM 131 C GLU A 146 18.784 -4.318 6.481 1.00 0.00 C ATOM 132 O GLU A 146 18.916 -5.463 6.045 1.00 0.00 O ATOM 133 CB GLU A 146 16.334 -3.974 5.800 1.00 0.00 C ATOM 134 CG GLU A 146 16.217 -5.149 4.772 1.00 0.00 C ATOM 135 CD GLU A 146 16.367 -4.652 3.327 1.00 0.00 C ATOM 136 OE1 GLU A 146 17.414 -4.885 2.741 1.00 0.00 O ATOM 137 OE2 GLU A 146 15.433 -4.044 2.831 1.00 0.00 O ATOM 0 H GLU A 146 18.255 -3.643 3.824 1.00 0.00 H new ATOM 0 HA GLU A 146 17.723 -2.463 6.503 1.00 0.00 H new ATOM 0 HB2 GLU A 146 16.066 -4.340 6.791 1.00 0.00 H new ATOM 0 HB3 GLU A 146 15.613 -3.200 5.540 1.00 0.00 H new ATOM 0 HG2 GLU A 146 16.983 -5.895 4.982 1.00 0.00 H new ATOM 0 HG3 GLU A 146 15.252 -5.642 4.890 1.00 0.00 H new ATOM 144 N ALA A 147 19.486 -3.839 7.522 1.00 0.00 N ATOM 145 CA ALA A 147 20.487 -4.630 8.263 1.00 0.00 C ATOM 146 C ALA A 147 20.095 -4.639 9.750 1.00 0.00 C ATOM 147 O ALA A 147 19.394 -3.736 10.210 1.00 0.00 O ATOM 148 CB ALA A 147 21.891 -4.022 8.060 1.00 0.00 C ATOM 0 H ALA A 147 19.376 -2.889 7.876 1.00 0.00 H new ATOM 0 HA ALA A 147 20.513 -5.655 7.893 1.00 0.00 H new ATOM 0 HB1 ALA A 147 22.625 -4.611 8.610 1.00 0.00 H new ATOM 0 HB2 ALA A 147 22.141 -4.029 6.999 1.00 0.00 H new ATOM 0 HB3 ALA A 147 21.900 -2.996 8.428 1.00 0.00 H new ATOM 154 N VAL A 148 20.498 -5.686 10.484 1.00 0.00 N ATOM 155 CA VAL A 148 20.118 -5.856 11.900 1.00 0.00 C ATOM 156 C VAL A 148 20.485 -4.658 12.794 1.00 0.00 C ATOM 157 O VAL A 148 19.702 -4.298 13.681 1.00 0.00 O ATOM 158 CB VAL A 148 20.791 -7.167 12.451 1.00 0.00 C ATOM 159 CG1 VAL A 148 20.280 -8.413 11.656 1.00 0.00 C ATOM 160 CG2 VAL A 148 22.355 -7.083 12.336 1.00 0.00 C ATOM 0 H VAL A 148 21.090 -6.433 10.121 1.00 0.00 H new ATOM 0 HA VAL A 148 19.031 -5.927 11.933 1.00 0.00 H new ATOM 0 HB VAL A 148 20.519 -7.269 13.502 1.00 0.00 H new ATOM 0 HG11 VAL A 148 20.753 -9.313 12.047 1.00 0.00 H new ATOM 0 HG12 VAL A 148 19.199 -8.495 11.764 1.00 0.00 H new ATOM 0 HG13 VAL A 148 20.531 -8.300 10.601 1.00 0.00 H new ATOM 0 HG21 VAL A 148 22.798 -8.001 12.723 1.00 0.00 H new ATOM 0 HG22 VAL A 148 22.637 -6.957 11.291 1.00 0.00 H new ATOM 0 HG23 VAL A 148 22.717 -6.233 12.914 1.00 0.00 H new ATOM 170 N ALA A 149 21.661 -4.059 12.583 1.00 0.00 N ATOM 171 CA ALA A 149 22.095 -2.921 13.413 1.00 0.00 C ATOM 172 C ALA A 149 21.769 -1.580 12.743 1.00 0.00 C ATOM 173 O ALA A 149 21.598 -0.566 13.428 1.00 0.00 O ATOM 174 CB ALA A 149 23.625 -3.028 13.629 1.00 0.00 C ATOM 0 H ALA A 149 22.323 -4.334 11.858 1.00 0.00 H new ATOM 0 HA ALA A 149 21.564 -2.957 14.364 1.00 0.00 H new ATOM 0 HB1 ALA A 149 23.965 -2.193 14.242 1.00 0.00 H new ATOM 0 HB2 ALA A 149 23.857 -3.966 14.133 1.00 0.00 H new ATOM 0 HB3 ALA A 149 24.132 -3.000 12.664 1.00 0.00 H new ATOM 180 N TYR A 150 21.672 -1.597 11.401 1.00 0.00 N ATOM 181 CA TYR A 150 21.350 -0.390 10.615 1.00 0.00 C ATOM 182 C TYR A 150 20.044 -0.561 9.821 1.00 0.00 C ATOM 183 O TYR A 150 19.913 -1.512 9.050 1.00 0.00 O ATOM 184 CB TYR A 150 22.527 -0.032 9.672 1.00 0.00 C ATOM 185 CG TYR A 150 22.266 1.334 9.006 1.00 0.00 C ATOM 186 CD1 TYR A 150 22.455 2.528 9.738 1.00 0.00 C ATOM 187 CD2 TYR A 150 21.814 1.409 7.669 1.00 0.00 C ATOM 188 CE1 TYR A 150 22.199 3.770 9.140 1.00 0.00 C ATOM 189 CE2 TYR A 150 21.565 2.657 7.082 1.00 0.00 C ATOM 190 CZ TYR A 150 21.756 3.833 7.816 1.00 0.00 C ATOM 191 OH TYR A 150 21.504 5.058 7.232 1.00 0.00 O ATOM 0 H TYR A 150 21.812 -2.435 10.837 1.00 0.00 H new ATOM 0 HA TYR A 150 21.199 0.433 11.313 1.00 0.00 H new ATOM 0 HB2 TYR A 150 23.460 0.000 10.235 1.00 0.00 H new ATOM 0 HB3 TYR A 150 22.642 -0.803 8.910 1.00 0.00 H new ATOM 0 HD1 TYR A 150 22.798 2.484 10.761 1.00 0.00 H new ATOM 0 HD2 TYR A 150 21.660 0.504 7.100 1.00 0.00 H new ATOM 0 HE1 TYR A 150 22.344 4.680 9.704 1.00 0.00 H new ATOM 0 HE2 TYR A 150 21.224 2.711 6.059 1.00 0.00 H new ATOM 0 HH TYR A 150 21.323 4.934 6.277 1.00 0.00 H new ATOM 201 N VAL A 151 19.118 0.399 9.968 1.00 0.00 N ATOM 202 CA VAL A 151 17.850 0.403 9.218 1.00 0.00 C ATOM 203 C VAL A 151 17.666 1.817 8.656 1.00 0.00 C ATOM 204 O VAL A 151 17.600 2.782 9.423 1.00 0.00 O ATOM 205 CB VAL A 151 16.653 0.011 10.153 1.00 0.00 C ATOM 206 CG1 VAL A 151 15.297 0.011 9.363 1.00 0.00 C ATOM 207 CG2 VAL A 151 16.900 -1.405 10.776 1.00 0.00 C ATOM 0 H VAL A 151 19.224 1.189 10.604 1.00 0.00 H new ATOM 0 HA VAL A 151 17.874 -0.329 8.411 1.00 0.00 H new ATOM 0 HB VAL A 151 16.589 0.753 10.949 1.00 0.00 H new ATOM 0 HG11 VAL A 151 14.484 -0.264 10.035 1.00 0.00 H new ATOM 0 HG12 VAL A 151 15.112 1.006 8.958 1.00 0.00 H new ATOM 0 HG13 VAL A 151 15.352 -0.709 8.546 1.00 0.00 H new ATOM 0 HG21 VAL A 151 16.064 -1.668 11.424 1.00 0.00 H new ATOM 0 HG22 VAL A 151 16.988 -2.143 9.979 1.00 0.00 H new ATOM 0 HG23 VAL A 151 17.820 -1.390 11.360 1.00 0.00 H new ATOM 217 N GLY A 152 17.599 1.931 7.319 1.00 0.00 N ATOM 218 CA GLY A 152 17.442 3.231 6.654 1.00 0.00 C ATOM 219 C GLY A 152 18.130 3.224 5.283 1.00 0.00 C ATOM 220 O GLY A 152 18.628 2.182 4.857 1.00 0.00 O ATOM 0 H GLY A 152 17.651 1.138 6.680 1.00 0.00 H new ATOM 0 HA2 GLY A 152 16.383 3.458 6.534 1.00 0.00 H new ATOM 0 HA3 GLY A 152 17.868 4.018 7.277 1.00 0.00 H new ATOM 224 N PRO A 153 18.173 4.358 4.576 1.00 0.00 N ATOM 225 CA PRO A 153 18.832 4.447 3.223 1.00 0.00 C ATOM 226 C PRO A 153 20.364 4.323 3.311 1.00 0.00 C ATOM 227 O PRO A 153 20.965 4.582 4.354 1.00 0.00 O ATOM 228 CB PRO A 153 18.398 5.835 2.692 1.00 0.00 C ATOM 229 CG PRO A 153 18.147 6.653 3.922 1.00 0.00 C ATOM 230 CD PRO A 153 17.598 5.672 4.974 1.00 0.00 C ATOM 0 HA PRO A 153 18.533 3.632 2.564 1.00 0.00 H new ATOM 0 HB2 PRO A 153 19.175 6.282 2.071 1.00 0.00 H new ATOM 0 HB3 PRO A 153 17.502 5.761 2.076 1.00 0.00 H new ATOM 0 HG2 PRO A 153 19.065 7.127 4.271 1.00 0.00 H new ATOM 0 HG3 PRO A 153 17.433 7.451 3.721 1.00 0.00 H new ATOM 0 HD2 PRO A 153 17.905 5.954 5.981 1.00 0.00 H new ATOM 0 HD3 PRO A 153 16.508 5.649 4.968 1.00 0.00 H new ATOM 238 N ASP A 154 20.967 3.911 2.190 1.00 0.00 N ATOM 239 CA ASP A 154 22.419 3.712 2.064 1.00 0.00 C ATOM 240 C ASP A 154 23.201 5.027 2.213 1.00 0.00 C ATOM 241 O ASP A 154 22.944 6.001 1.503 1.00 0.00 O ATOM 242 CB ASP A 154 22.691 3.087 0.673 1.00 0.00 C ATOM 243 CG ASP A 154 24.161 2.734 0.454 1.00 0.00 C ATOM 244 OD1 ASP A 154 24.457 2.156 -0.579 1.00 0.00 O ATOM 245 OD2 ASP A 154 24.963 3.034 1.315 1.00 0.00 O ATOM 0 H ASP A 154 20.455 3.703 1.332 1.00 0.00 H new ATOM 0 HA ASP A 154 22.758 3.055 2.865 1.00 0.00 H new ATOM 0 HB2 ASP A 154 22.086 2.187 0.561 1.00 0.00 H new ATOM 0 HB3 ASP A 154 22.371 3.784 -0.101 1.00 0.00 H new ATOM 250 N ARG A 155 24.152 5.023 3.152 1.00 0.00 N ATOM 251 CA ARG A 155 25.000 6.196 3.437 1.00 0.00 C ATOM 252 C ARG A 155 26.106 6.347 2.373 1.00 0.00 C ATOM 253 O ARG A 155 26.906 7.283 2.437 1.00 0.00 O ATOM 254 CB ARG A 155 25.625 6.045 4.857 1.00 0.00 C ATOM 255 CG ARG A 155 24.521 6.127 5.962 1.00 0.00 C ATOM 256 CD ARG A 155 25.108 5.841 7.375 1.00 0.00 C ATOM 257 NE ARG A 155 25.336 4.393 7.572 1.00 0.00 N ATOM 258 CZ ARG A 155 25.777 3.898 8.738 1.00 0.00 C ATOM 259 NH1 ARG A 155 26.112 4.697 9.717 1.00 0.00 N ATOM 260 NH2 ARG A 155 25.879 2.610 8.890 1.00 0.00 N ATOM 0 H ARG A 155 24.359 4.213 3.736 1.00 0.00 H new ATOM 0 HA ARG A 155 24.385 7.095 3.406 1.00 0.00 H new ATOM 0 HB2 ARG A 155 26.148 5.091 4.929 1.00 0.00 H new ATOM 0 HB3 ARG A 155 26.366 6.828 5.018 1.00 0.00 H new ATOM 0 HG2 ARG A 155 24.065 7.117 5.950 1.00 0.00 H new ATOM 0 HG3 ARG A 155 23.731 5.409 5.743 1.00 0.00 H new ATOM 0 HD2 ARG A 155 26.047 6.381 7.498 1.00 0.00 H new ATOM 0 HD3 ARG A 155 24.424 6.212 8.139 1.00 0.00 H new ATOM 0 HE ARG A 155 25.153 3.753 6.799 1.00 0.00 H new ATOM 0 HH11 ARG A 155 26.039 5.707 9.598 1.00 0.00 H new ATOM 0 HH12 ARG A 155 26.446 4.310 10.600 1.00 0.00 H new ATOM 0 HH21 ARG A 155 25.624 1.985 8.126 1.00 0.00 H new ATOM 0 HH22 ARG A 155 26.214 2.226 9.774 1.00 0.00 H new ATOM 274 N ARG A 156 26.135 5.416 1.405 1.00 0.00 N ATOM 275 CA ARG A 156 27.137 5.423 0.314 1.00 0.00 C ATOM 276 C ARG A 156 26.583 6.156 -0.919 1.00 0.00 C ATOM 277 O ARG A 156 25.444 5.928 -1.329 1.00 0.00 O ATOM 278 CB ARG A 156 27.517 3.956 -0.058 1.00 0.00 C ATOM 279 CG ARG A 156 28.099 3.217 1.198 1.00 0.00 C ATOM 280 CD ARG A 156 28.361 1.715 0.923 1.00 0.00 C ATOM 281 NE ARG A 156 28.690 1.046 2.194 1.00 0.00 N ATOM 282 CZ ARG A 156 28.873 -0.276 2.291 1.00 0.00 C ATOM 283 NH1 ARG A 156 28.892 -1.028 1.223 1.00 0.00 N ATOM 284 NH2 ARG A 156 29.041 -0.809 3.467 1.00 0.00 N ATOM 0 H ARG A 156 25.473 4.642 1.352 1.00 0.00 H new ATOM 0 HA ARG A 156 28.028 5.949 0.655 1.00 0.00 H new ATOM 0 HB2 ARG A 156 26.639 3.427 -0.427 1.00 0.00 H new ATOM 0 HB3 ARG A 156 28.251 3.955 -0.863 1.00 0.00 H new ATOM 0 HG2 ARG A 156 29.029 3.697 1.501 1.00 0.00 H new ATOM 0 HG3 ARG A 156 27.403 3.316 2.031 1.00 0.00 H new ATOM 0 HD2 ARG A 156 27.481 1.256 0.472 1.00 0.00 H new ATOM 0 HD3 ARG A 156 29.180 1.599 0.213 1.00 0.00 H new ATOM 0 HE ARG A 156 28.782 1.615 3.036 1.00 0.00 H new ATOM 0 HH11 ARG A 156 28.767 -0.609 0.302 1.00 0.00 H new ATOM 0 HH12 ARG A 156 29.032 -2.035 1.310 1.00 0.00 H new ATOM 0 HH21 ARG A 156 29.032 -0.220 4.300 1.00 0.00 H new ATOM 0 HH22 ARG A 156 29.181 -1.815 3.555 1.00 0.00 H new ATOM 298 N ARG A 157 27.414 7.039 -1.490 1.00 0.00 N ATOM 299 CA ARG A 157 27.061 7.834 -2.673 1.00 0.00 C ATOM 300 C ARG A 157 28.350 8.242 -3.404 1.00 0.00 C ATOM 301 O ARG A 157 28.305 8.687 -4.555 1.00 0.00 O ATOM 302 CB ARG A 157 26.245 9.089 -2.223 1.00 0.00 C ATOM 303 CG ARG A 157 25.687 9.901 -3.443 1.00 0.00 C ATOM 304 CD ARG A 157 24.858 11.131 -2.976 1.00 0.00 C ATOM 305 NE ARG A 157 24.359 11.869 -4.151 1.00 0.00 N ATOM 306 CZ ARG A 157 23.797 13.087 -4.063 1.00 0.00 C ATOM 307 NH1 ARG A 157 23.680 13.691 -2.907 1.00 0.00 N ATOM 308 NH2 ARG A 157 23.367 13.674 -5.146 1.00 0.00 N ATOM 0 H ARG A 157 28.355 7.222 -1.142 1.00 0.00 H new ATOM 0 HA ARG A 157 26.444 7.251 -3.357 1.00 0.00 H new ATOM 0 HB2 ARG A 157 25.416 8.773 -1.589 1.00 0.00 H new ATOM 0 HB3 ARG A 157 26.881 9.736 -1.618 1.00 0.00 H new ATOM 0 HG2 ARG A 157 26.515 10.235 -4.069 1.00 0.00 H new ATOM 0 HG3 ARG A 157 25.063 9.253 -4.059 1.00 0.00 H new ATOM 0 HD2 ARG A 157 24.022 10.805 -2.358 1.00 0.00 H new ATOM 0 HD3 ARG A 157 25.475 11.784 -2.359 1.00 0.00 H new ATOM 0 HE ARG A 157 24.444 11.436 -5.071 1.00 0.00 H new ATOM 0 HH11 ARG A 157 24.018 13.237 -2.058 1.00 0.00 H new ATOM 0 HH12 ARG A 157 23.251 14.615 -2.856 1.00 0.00 H new ATOM 0 HH21 ARG A 157 23.459 13.209 -6.049 1.00 0.00 H new ATOM 0 HH22 ARG A 157 22.939 14.598 -5.090 1.00 0.00 H new ATOM 322 N PHE A 158 29.498 8.029 -2.740 1.00 0.00 N ATOM 323 CA PHE A 158 30.830 8.315 -3.304 1.00 0.00 C ATOM 324 C PHE A 158 31.572 6.984 -3.479 1.00 0.00 C ATOM 325 O PHE A 158 31.379 6.077 -2.666 1.00 0.00 O ATOM 326 CB PHE A 158 31.615 9.249 -2.330 1.00 0.00 C ATOM 327 CG PHE A 158 32.636 10.116 -3.094 1.00 0.00 C ATOM 328 CD1 PHE A 158 34.023 9.848 -3.016 1.00 0.00 C ATOM 329 CD2 PHE A 158 32.185 11.194 -3.889 1.00 0.00 C ATOM 330 CE1 PHE A 158 34.936 10.647 -3.723 1.00 0.00 C ATOM 331 CE2 PHE A 158 33.105 11.988 -4.592 1.00 0.00 C ATOM 332 CZ PHE A 158 34.478 11.715 -4.509 1.00 0.00 C ATOM 0 H PHE A 158 29.530 7.652 -1.793 1.00 0.00 H new ATOM 0 HA PHE A 158 30.740 8.816 -4.268 1.00 0.00 H new ATOM 0 HB2 PHE A 158 30.916 9.892 -1.795 1.00 0.00 H new ATOM 0 HB3 PHE A 158 32.132 8.648 -1.582 1.00 0.00 H new ATOM 0 HD1 PHE A 158 34.380 9.027 -2.412 1.00 0.00 H new ATOM 0 HD2 PHE A 158 31.128 11.408 -3.956 1.00 0.00 H new ATOM 0 HE1 PHE A 158 35.994 10.439 -3.661 1.00 0.00 H new ATOM 0 HE2 PHE A 158 32.755 12.811 -5.198 1.00 0.00 H new ATOM 0 HZ PHE A 158 35.184 12.328 -5.051 1.00 0.00 H new