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 -13:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 89 N TRP A 144 17.256 1.028 -0.671 1.00 0.00 N ATOM 90 CA TRP A 144 16.992 0.591 0.717 1.00 0.00 C ATOM 91 C TRP A 144 17.779 -0.670 1.108 1.00 0.00 C ATOM 92 O TRP A 144 17.600 -1.735 0.512 1.00 0.00 O ATOM 93 CB TRP A 144 15.472 0.332 0.875 1.00 0.00 C ATOM 94 CG TRP A 144 15.083 0.324 2.335 1.00 0.00 C ATOM 95 CD1 TRP A 144 15.024 -0.773 3.131 1.00 0.00 C ATOM 96 CD2 TRP A 144 14.706 1.453 3.177 1.00 0.00 C ATOM 97 NE1 TRP A 144 14.625 -0.384 4.399 1.00 0.00 N ATOM 98 CE2 TRP A 144 14.412 0.975 4.474 1.00 0.00 C ATOM 99 CE3 TRP A 144 14.586 2.833 2.937 1.00 0.00 C ATOM 100 CZ2 TRP A 144 14.010 1.830 5.500 1.00 0.00 C ATOM 101 CZ3 TRP A 144 14.183 3.703 3.968 1.00 0.00 C ATOM 102 CH2 TRP A 144 13.893 3.202 5.247 1.00 0.00 C ATOM 0 HA TRP A 144 17.325 1.385 1.385 1.00 0.00 H new ATOM 0 HB2 TRP A 144 14.910 1.102 0.347 1.00 0.00 H new ATOM 0 HB3 TRP A 144 15.211 -0.623 0.418 1.00 0.00 H new ATOM 0 HD1 TRP A 144 15.251 -1.784 2.826 1.00 0.00 H new ATOM 0 HE1 TRP A 144 14.504 -1.026 5.182 1.00 0.00 H new ATOM 0 HE3 TRP A 144 14.804 3.228 1.956 1.00 0.00 H new ATOM 0 HZ2 TRP A 144 13.791 1.437 6.482 1.00 0.00 H new ATOM 0 HZ3 TRP A 144 14.096 4.762 3.774 1.00 0.00 H new ATOM 0 HH2 TRP A 144 13.581 3.873 6.033 1.00 0.00 H new ATOM 113 N VAL A 145 18.619 -0.520 2.148 1.00 0.00 N ATOM 114 CA VAL A 145 19.429 -1.618 2.703 1.00 0.00 C ATOM 115 C VAL A 145 18.906 -1.911 4.120 1.00 0.00 C ATOM 116 O VAL A 145 18.741 -0.978 4.920 1.00 0.00 O ATOM 117 CB VAL A 145 20.946 -1.207 2.708 1.00 0.00 C ATOM 118 CG1 VAL A 145 21.173 0.139 3.472 1.00 0.00 C ATOM 119 CG2 VAL A 145 21.835 -2.339 3.332 1.00 0.00 C ATOM 0 H VAL A 145 18.755 0.369 2.628 1.00 0.00 H new ATOM 0 HA VAL A 145 19.346 -2.521 2.098 1.00 0.00 H new ATOM 0 HB VAL A 145 21.244 -1.063 1.670 1.00 0.00 H new ATOM 0 HG11 VAL A 145 22.233 0.392 3.455 1.00 0.00 H new ATOM 0 HG12 VAL A 145 20.603 0.932 2.989 1.00 0.00 H new ATOM 0 HG13 VAL A 145 20.842 0.031 4.505 1.00 0.00 H new ATOM 0 HG21 VAL A 145 22.880 -2.028 3.323 1.00 0.00 H new ATOM 0 HG22 VAL A 145 21.521 -2.524 4.359 1.00 0.00 H new ATOM 0 HG23 VAL A 145 21.723 -3.253 2.748 1.00 0.00 H new ATOM 129 N GLU A 146 18.619 -3.190 4.419 1.00 0.00 N ATOM 130 CA GLU A 146 18.090 -3.591 5.739 1.00 0.00 C ATOM 131 C GLU A 146 19.093 -4.519 6.447 1.00 0.00 C ATOM 132 O GLU A 146 19.270 -5.670 6.042 1.00 0.00 O ATOM 133 CB GLU A 146 16.712 -4.301 5.539 1.00 0.00 C ATOM 134 CG GLU A 146 15.951 -4.531 6.889 1.00 0.00 C ATOM 135 CD GLU A 146 16.597 -5.654 7.712 1.00 0.00 C ATOM 136 OE1 GLU A 146 17.061 -5.378 8.808 1.00 0.00 O ATOM 137 OE2 GLU A 146 16.616 -6.776 7.230 1.00 0.00 O ATOM 0 H GLU A 146 18.743 -3.964 3.767 1.00 0.00 H new ATOM 0 HA GLU A 146 17.947 -2.712 6.367 1.00 0.00 H new ATOM 0 HB2 GLU A 146 16.091 -3.700 4.874 1.00 0.00 H new ATOM 0 HB3 GLU A 146 16.870 -5.261 5.047 1.00 0.00 H new ATOM 0 HG2 GLU A 146 15.949 -3.608 7.469 1.00 0.00 H new ATOM 0 HG3 GLU A 146 14.910 -4.781 6.684 1.00 0.00 H new ATOM 144 N ALA A 147 19.723 -4.000 7.514 1.00 0.00 N ATOM 145 CA ALA A 147 20.699 -4.752 8.321 1.00 0.00 C ATOM 146 C ALA A 147 20.230 -4.745 9.784 1.00 0.00 C ATOM 147 O ALA A 147 19.464 -3.869 10.191 1.00 0.00 O ATOM 148 CB ALA A 147 22.096 -4.118 8.173 1.00 0.00 C ATOM 0 H ALA A 147 19.570 -3.046 7.842 1.00 0.00 H new ATOM 0 HA ALA A 147 20.768 -5.784 7.978 1.00 0.00 H new ATOM 0 HB1 ALA A 147 22.815 -4.678 8.772 1.00 0.00 H new ATOM 0 HB2 ALA A 147 22.398 -4.143 7.126 1.00 0.00 H new ATOM 0 HB3 ALA A 147 22.065 -3.084 8.517 1.00 0.00 H new ATOM 154 N VAL A 148 20.654 -5.753 10.556 1.00 0.00 N ATOM 155 CA VAL A 148 20.226 -5.920 11.956 1.00 0.00 C ATOM 156 C VAL A 148 20.500 -4.691 12.840 1.00 0.00 C ATOM 157 O VAL A 148 19.670 -4.357 13.694 1.00 0.00 O ATOM 158 CB VAL A 148 20.935 -7.190 12.551 1.00 0.00 C ATOM 159 CG1 VAL A 148 20.508 -8.469 11.754 1.00 0.00 C ATOM 160 CG2 VAL A 148 22.498 -7.037 12.495 1.00 0.00 C ATOM 0 H VAL A 148 21.300 -6.474 10.233 1.00 0.00 H new ATOM 0 HA VAL A 148 19.143 -6.043 11.952 1.00 0.00 H new ATOM 0 HB VAL A 148 20.629 -7.290 13.592 1.00 0.00 H new ATOM 0 HG11 VAL A 148 21.005 -9.343 12.175 1.00 0.00 H new ATOM 0 HG12 VAL A 148 19.428 -8.597 11.824 1.00 0.00 H new ATOM 0 HG13 VAL A 148 20.793 -8.358 10.708 1.00 0.00 H new ATOM 0 HG21 VAL A 148 22.966 -7.929 12.912 1.00 0.00 H new ATOM 0 HG22 VAL A 148 22.814 -6.912 11.459 1.00 0.00 H new ATOM 0 HG23 VAL A 148 22.799 -6.164 13.074 1.00 0.00 H new ATOM 170 N ALA A 149 21.653 -4.036 12.657 1.00 0.00 N ATOM 171 CA ALA A 149 22.000 -2.864 13.482 1.00 0.00 C ATOM 172 C ALA A 149 21.655 -1.550 12.767 1.00 0.00 C ATOM 173 O ALA A 149 21.421 -0.526 13.416 1.00 0.00 O ATOM 174 CB ALA A 149 23.523 -2.904 13.765 1.00 0.00 C ATOM 0 H ALA A 149 22.353 -4.289 11.959 1.00 0.00 H new ATOM 0 HA ALA A 149 21.426 -2.903 14.408 1.00 0.00 H new ATOM 0 HB1 ALA A 149 23.802 -2.045 14.375 1.00 0.00 H new ATOM 0 HB2 ALA A 149 23.770 -3.823 14.297 1.00 0.00 H new ATOM 0 HB3 ALA A 149 24.069 -2.873 12.822 1.00 0.00 H new ATOM 180 N TYR A 150 21.626 -1.607 11.422 1.00 0.00 N ATOM 181 CA TYR A 150 21.311 -0.436 10.579 1.00 0.00 C ATOM 182 C TYR A 150 20.047 -0.670 9.737 1.00 0.00 C ATOM 183 O TYR A 150 19.970 -1.649 8.995 1.00 0.00 O ATOM 184 CB TYR A 150 22.519 -0.095 9.664 1.00 0.00 C ATOM 185 CG TYR A 150 22.240 1.200 8.872 1.00 0.00 C ATOM 186 CD1 TYR A 150 21.874 1.149 7.506 1.00 0.00 C ATOM 187 CD2 TYR A 150 22.332 2.454 9.516 1.00 0.00 C ATOM 188 CE1 TYR A 150 21.607 2.336 6.807 1.00 0.00 C ATOM 189 CE2 TYR A 150 22.065 3.633 8.804 1.00 0.00 C ATOM 190 CZ TYR A 150 21.704 3.573 7.454 1.00 0.00 C ATOM 191 OH TYR A 150 21.437 4.735 6.761 1.00 0.00 O ATOM 0 H TYR A 150 21.818 -2.457 10.892 1.00 0.00 H new ATOM 0 HA TYR A 150 21.115 0.409 11.239 1.00 0.00 H new ATOM 0 HB2 TYR A 150 23.419 0.026 10.267 1.00 0.00 H new ATOM 0 HB3 TYR A 150 22.706 -0.918 8.975 1.00 0.00 H new ATOM 0 HD1 TYR A 150 21.800 0.197 7.002 1.00 0.00 H new ATOM 0 HD2 TYR A 150 22.608 2.505 10.559 1.00 0.00 H new ATOM 0 HE1 TYR A 150 21.325 2.295 5.765 1.00 0.00 H new ATOM 0 HE2 TYR A 150 22.138 4.590 9.300 1.00 0.00 H new ATOM 0 HH TYR A 150 21.402 4.543 5.801 1.00 0.00 H new ATOM 201 N VAL A 151 19.098 0.273 9.810 1.00 0.00 N ATOM 202 CA VAL A 151 17.866 0.228 9.008 1.00 0.00 C ATOM 203 C VAL A 151 17.693 1.620 8.399 1.00 0.00 C ATOM 204 O VAL A 151 17.584 2.603 9.138 1.00 0.00 O ATOM 205 CB VAL A 151 16.630 -0.147 9.900 1.00 0.00 C ATOM 206 CG1 VAL A 151 15.313 -0.197 9.048 1.00 0.00 C ATOM 207 CG2 VAL A 151 16.866 -1.532 10.590 1.00 0.00 C ATOM 0 H VAL A 151 19.161 1.085 10.424 1.00 0.00 H new ATOM 0 HA VAL A 151 17.934 -0.534 8.232 1.00 0.00 H new ATOM 0 HB VAL A 151 16.517 0.624 10.662 1.00 0.00 H new ATOM 0 HG11 VAL A 151 14.473 -0.459 9.691 1.00 0.00 H new ATOM 0 HG12 VAL A 151 15.134 0.779 8.597 1.00 0.00 H new ATOM 0 HG13 VAL A 151 15.416 -0.946 8.263 1.00 0.00 H new ATOM 0 HG21 VAL A 151 16.003 -1.783 11.207 1.00 0.00 H new ATOM 0 HG22 VAL A 151 17.003 -2.299 9.828 1.00 0.00 H new ATOM 0 HG23 VAL A 151 17.756 -1.479 11.216 1.00 0.00 H new ATOM 217 N GLY A 152 17.685 1.701 7.060 1.00 0.00 N ATOM 218 CA GLY A 152 17.545 2.989 6.373 1.00 0.00 C ATOM 219 C GLY A 152 18.246 2.965 5.012 1.00 0.00 C ATOM 220 O GLY A 152 18.753 1.918 4.602 1.00 0.00 O ATOM 0 H GLY A 152 17.773 0.897 6.438 1.00 0.00 H new ATOM 0 HA2 GLY A 152 16.488 3.220 6.238 1.00 0.00 H new ATOM 0 HA3 GLY A 152 17.968 3.782 6.990 1.00 0.00 H new ATOM 224 N PRO A 153 18.292 4.093 4.300 1.00 0.00 N ATOM 225 CA PRO A 153 18.964 4.173 2.959 1.00 0.00 C ATOM 226 C PRO A 153 20.491 4.075 3.066 1.00 0.00 C ATOM 227 O PRO A 153 21.072 4.297 4.130 1.00 0.00 O ATOM 228 CB PRO A 153 18.513 5.545 2.401 1.00 0.00 C ATOM 229 CG PRO A 153 18.255 6.381 3.619 1.00 0.00 C ATOM 230 CD PRO A 153 17.709 5.409 4.681 1.00 0.00 C ATOM 0 HA PRO A 153 18.687 3.343 2.309 1.00 0.00 H new ATOM 0 HB2 PRO A 153 19.283 5.989 1.771 1.00 0.00 H new ATOM 0 HB3 PRO A 153 17.616 5.449 1.789 1.00 0.00 H new ATOM 0 HG2 PRO A 153 19.169 6.864 3.963 1.00 0.00 H new ATOM 0 HG3 PRO A 153 17.537 7.173 3.406 1.00 0.00 H new ATOM 0 HD2 PRO A 153 18.012 5.704 5.685 1.00 0.00 H new ATOM 0 HD3 PRO A 153 16.619 5.380 4.673 1.00 0.00 H new ATOM 238 N ASP A 154 21.114 3.735 1.937 1.00 0.00 N ATOM 239 CA ASP A 154 22.565 3.577 1.818 1.00 0.00 C ATOM 240 C ASP A 154 23.299 4.906 2.045 1.00 0.00 C ATOM 241 O ASP A 154 23.011 5.905 1.381 1.00 0.00 O ATOM 242 CB ASP A 154 22.860 3.047 0.394 1.00 0.00 C ATOM 243 CG ASP A 154 24.335 2.726 0.170 1.00 0.00 C ATOM 244 OD1 ASP A 154 25.111 2.895 1.089 1.00 0.00 O ATOM 245 OD2 ASP A 154 24.660 2.297 -0.926 1.00 0.00 O ATOM 0 H ASP A 154 20.616 3.559 1.064 1.00 0.00 H new ATOM 0 HA ASP A 154 22.920 2.882 2.579 1.00 0.00 H new ATOM 0 HB2 ASP A 154 22.268 2.149 0.217 1.00 0.00 H new ATOM 0 HB3 ASP A 154 22.540 3.789 -0.337 1.00 0.00 H new ATOM 250 N ARG A 155 24.248 4.887 2.980 1.00 0.00 N ATOM 251 CA ARG A 155 25.057 6.071 3.318 1.00 0.00 C ATOM 252 C ARG A 155 26.204 6.234 2.304 1.00 0.00 C ATOM 253 O ARG A 155 26.993 7.178 2.395 1.00 0.00 O ATOM 254 CB ARG A 155 25.602 5.924 4.771 1.00 0.00 C ATOM 255 CG ARG A 155 24.433 6.006 5.809 1.00 0.00 C ATOM 256 CD ARG A 155 24.933 5.775 7.265 1.00 0.00 C ATOM 257 NE ARG A 155 25.183 4.340 7.523 1.00 0.00 N ATOM 258 CZ ARG A 155 25.439 3.875 8.756 1.00 0.00 C ATOM 259 NH1 ARG A 155 25.515 4.689 9.778 1.00 0.00 N ATOM 260 NH2 ARG A 155 25.614 2.598 8.937 1.00 0.00 N ATOM 0 H ARG A 155 24.482 4.058 3.526 1.00 0.00 H new ATOM 0 HA ARG A 155 24.439 6.968 3.268 1.00 0.00 H new ATOM 0 HB2 ARG A 155 26.122 4.972 4.875 1.00 0.00 H new ATOM 0 HB3 ARG A 155 26.331 6.709 4.973 1.00 0.00 H new ATOM 0 HG2 ARG A 155 23.954 6.983 5.740 1.00 0.00 H new ATOM 0 HG3 ARG A 155 23.676 5.262 5.563 1.00 0.00 H new ATOM 0 HD2 ARG A 155 25.849 6.342 7.432 1.00 0.00 H new ATOM 0 HD3 ARG A 155 24.192 6.150 7.971 1.00 0.00 H new ATOM 0 HE ARG A 155 25.160 3.685 6.741 1.00 0.00 H new ATOM 0 HH11 ARG A 155 25.379 5.691 9.643 1.00 0.00 H new ATOM 0 HH12 ARG A 155 25.710 4.322 10.709 1.00 0.00 H new ATOM 0 HH21 ARG A 155 25.556 1.958 8.145 1.00 0.00 H new ATOM 0 HH22 ARG A 155 25.809 2.237 9.871 1.00 0.00 H new ATOM 274 N ARG A 156 26.273 5.301 1.341 1.00 0.00 N ATOM 275 CA ARG A 156 27.306 5.302 0.283 1.00 0.00 C ATOM 276 C ARG A 156 26.773 5.952 -1.008 1.00 0.00 C ATOM 277 O ARG A 156 25.950 5.368 -1.719 1.00 0.00 O ATOM 278 CB ARG A 156 27.728 3.831 -0.027 1.00 0.00 C ATOM 279 CG ARG A 156 28.193 3.100 1.278 1.00 0.00 C ATOM 280 CD ARG A 156 28.455 1.596 1.018 1.00 0.00 C ATOM 281 NE ARG A 156 28.756 0.925 2.292 1.00 0.00 N ATOM 282 CZ ARG A 156 28.972 -0.394 2.381 1.00 0.00 C ATOM 283 NH1 ARG A 156 29.025 -1.138 1.309 1.00 0.00 N ATOM 284 NH2 ARG A 156 29.143 -0.934 3.554 1.00 0.00 N ATOM 0 H ARG A 156 25.616 4.524 1.271 1.00 0.00 H new ATOM 0 HA ARG A 156 28.161 5.877 0.638 1.00 0.00 H new ATOM 0 HB2 ARG A 156 26.890 3.294 -0.472 1.00 0.00 H new ATOM 0 HB3 ARG A 156 28.535 3.826 -0.760 1.00 0.00 H new ATOM 0 HG2 ARG A 156 29.101 3.569 1.656 1.00 0.00 H new ATOM 0 HG3 ARG A 156 27.432 3.210 2.050 1.00 0.00 H new ATOM 0 HD2 ARG A 156 27.583 1.139 0.551 1.00 0.00 H new ATOM 0 HD3 ARG A 156 29.288 1.475 0.325 1.00 0.00 H new ATOM 0 HE ARG A 156 28.802 1.487 3.142 1.00 0.00 H new ATOM 0 HH11 ARG A 156 28.901 -0.716 0.389 1.00 0.00 H new ATOM 0 HH12 ARG A 156 29.190 -2.141 1.392 1.00 0.00 H new ATOM 0 HH21 ARG A 156 29.112 -0.354 4.392 1.00 0.00 H new ATOM 0 HH22 ARG A 156 29.308 -1.937 3.634 1.00 0.00 H new ATOM 298 N ARG A 157 27.267 7.167 -1.284 1.00 0.00 N ATOM 299 CA ARG A 157 26.891 7.950 -2.477 1.00 0.00 C ATOM 300 C ARG A 157 28.161 8.458 -3.164 1.00 0.00 C ATOM 301 O ARG A 157 28.103 9.009 -4.266 1.00 0.00 O ATOM 302 CB ARG A 157 25.992 9.154 -2.065 1.00 0.00 C ATOM 303 CG ARG A 157 24.753 8.662 -1.250 1.00 0.00 C ATOM 304 CD ARG A 157 23.759 9.823 -0.948 1.00 0.00 C ATOM 305 NE ARG A 157 24.333 10.757 0.044 1.00 0.00 N ATOM 306 CZ ARG A 157 25.018 11.868 -0.287 1.00 0.00 C ATOM 307 NH1 ARG A 157 25.254 12.174 -1.538 1.00 0.00 N ATOM 308 NH2 ARG A 157 25.465 12.648 0.659 1.00 0.00 N ATOM 0 H ARG A 157 27.943 7.640 -0.684 1.00 0.00 H new ATOM 0 HA ARG A 157 26.331 7.317 -3.165 1.00 0.00 H new ATOM 0 HB2 ARG A 157 26.570 9.859 -1.468 1.00 0.00 H new ATOM 0 HB3 ARG A 157 25.660 9.688 -2.955 1.00 0.00 H new ATOM 0 HG2 ARG A 157 24.239 7.879 -1.808 1.00 0.00 H new ATOM 0 HG3 ARG A 157 25.088 8.218 -0.313 1.00 0.00 H new ATOM 0 HD2 ARG A 157 23.528 10.359 -1.868 1.00 0.00 H new ATOM 0 HD3 ARG A 157 22.820 9.416 -0.572 1.00 0.00 H new ATOM 0 HE ARG A 157 24.203 10.548 1.034 1.00 0.00 H new ATOM 0 HH11 ARG A 157 24.917 11.566 -2.284 1.00 0.00 H new ATOM 0 HH12 ARG A 157 25.775 13.021 -1.766 1.00 0.00 H new ATOM 0 HH21 ARG A 157 25.294 12.413 1.637 1.00 0.00 H new ATOM 0 HH22 ARG A 157 25.985 13.492 0.421 1.00 0.00 H new ATOM 322 N PHE A 158 29.306 8.217 -2.508 1.00 0.00 N ATOM 323 CA PHE A 158 30.635 8.579 -3.021 1.00 0.00 C ATOM 324 C PHE A 158 31.416 7.286 -3.286 1.00 0.00 C ATOM 325 O PHE A 158 31.225 6.311 -2.553 1.00 0.00 O ATOM 326 CB PHE A 158 31.369 9.449 -1.965 1.00 0.00 C ATOM 327 CG PHE A 158 32.431 10.340 -2.637 1.00 0.00 C ATOM 328 CD1 PHE A 158 32.033 11.503 -3.335 1.00 0.00 C ATOM 329 CD2 PHE A 158 33.806 10.010 -2.569 1.00 0.00 C ATOM 330 CE1 PHE A 158 32.993 12.320 -3.951 1.00 0.00 C ATOM 331 CE2 PHE A 158 34.759 10.833 -3.190 1.00 0.00 C ATOM 332 CZ PHE A 158 34.353 11.987 -3.879 1.00 0.00 C ATOM 0 H PHE A 158 29.335 7.760 -1.596 1.00 0.00 H new ATOM 0 HA PHE A 158 30.551 9.150 -3.946 1.00 0.00 H new ATOM 0 HB2 PHE A 158 30.648 10.071 -1.434 1.00 0.00 H new ATOM 0 HB3 PHE A 158 31.843 8.806 -1.223 1.00 0.00 H new ATOM 0 HD1 PHE A 158 30.987 11.764 -3.394 1.00 0.00 H new ATOM 0 HD2 PHE A 158 34.122 9.124 -2.039 1.00 0.00 H new ATOM 0 HE1 PHE A 158 32.683 13.208 -4.482 1.00 0.00 H new ATOM 0 HE2 PHE A 158 35.807 10.578 -3.138 1.00 0.00 H new ATOM 0 HZ PHE A 158 35.089 12.619 -4.354 1.00 0.00 H new