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= 1.1 USER MOD ----------------------------------------------------------------- ATOM 89 N TRP A 144 17.338 1.409 -0.593 1.00 0.00 N ATOM 90 CA TRP A 144 16.997 0.960 0.779 1.00 0.00 C ATOM 91 C TRP A 144 17.742 -0.324 1.164 1.00 0.00 C ATOM 92 O TRP A 144 17.570 -1.364 0.524 1.00 0.00 O ATOM 93 CB TRP A 144 15.468 0.722 0.885 1.00 0.00 C ATOM 94 CG TRP A 144 15.049 0.624 2.338 1.00 0.00 C ATOM 95 CD1 TRP A 144 15.024 -0.516 3.077 1.00 0.00 C ATOM 96 CD2 TRP A 144 14.607 1.690 3.233 1.00 0.00 C ATOM 97 NE1 TRP A 144 14.585 -0.211 4.355 1.00 0.00 N ATOM 98 CE2 TRP A 144 14.313 1.131 4.498 1.00 0.00 C ATOM 99 CE3 TRP A 144 14.432 3.073 3.064 1.00 0.00 C ATOM 100 CZ2 TRP A 144 13.855 1.912 5.558 1.00 0.00 C ATOM 101 CZ3 TRP A 144 13.972 3.871 4.133 1.00 0.00 C ATOM 102 CH2 TRP A 144 13.680 3.289 5.377 1.00 0.00 C ATOM 0 HA TRP A 144 17.305 1.745 1.470 1.00 0.00 H new ATOM 0 HB2 TRP A 144 14.932 1.537 0.399 1.00 0.00 H new ATOM 0 HB3 TRP A 144 15.199 -0.194 0.359 1.00 0.00 H new ATOM 0 HD1 TRP A 144 15.301 -1.499 2.726 1.00 0.00 H new ATOM 0 HE1 TRP A 144 14.476 -0.898 5.101 1.00 0.00 H new ATOM 0 HE3 TRP A 144 14.651 3.529 2.110 1.00 0.00 H new ATOM 0 HZ2 TRP A 144 13.637 1.457 6.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 144 13.844 4.934 3.994 1.00 0.00 H new ATOM 0 HH2 TRP A 144 13.322 3.901 6.191 1.00 0.00 H new ATOM 113 N VAL A 145 18.546 -0.228 2.238 1.00 0.00 N ATOM 114 CA VAL A 145 19.314 -1.364 2.768 1.00 0.00 C ATOM 115 C VAL A 145 18.791 -1.685 4.179 1.00 0.00 C ATOM 116 O VAL A 145 18.650 -0.775 5.006 1.00 0.00 O ATOM 117 CB VAL A 145 20.843 -0.999 2.775 1.00 0.00 C ATOM 118 CG1 VAL A 145 21.118 0.292 3.615 1.00 0.00 C ATOM 119 CG2 VAL A 145 21.703 -2.194 3.316 1.00 0.00 C ATOM 0 H VAL A 145 18.680 0.638 2.760 1.00 0.00 H new ATOM 0 HA VAL A 145 19.191 -2.249 2.144 1.00 0.00 H new ATOM 0 HB VAL A 145 21.135 -0.800 1.744 1.00 0.00 H new ATOM 0 HG11 VAL A 145 22.185 0.516 3.599 1.00 0.00 H new ATOM 0 HG12 VAL A 145 20.565 1.129 3.188 1.00 0.00 H new ATOM 0 HG13 VAL A 145 20.796 0.132 4.644 1.00 0.00 H new ATOM 0 HG21 VAL A 145 22.757 -1.916 3.311 1.00 0.00 H new ATOM 0 HG22 VAL A 145 21.396 -2.432 4.334 1.00 0.00 H new ATOM 0 HG23 VAL A 145 21.555 -3.066 2.679 1.00 0.00 H new ATOM 129 N GLU A 146 18.483 -2.968 4.445 1.00 0.00 N ATOM 130 CA GLU A 146 17.961 -3.396 5.758 1.00 0.00 C ATOM 131 C GLU A 146 18.957 -4.359 6.429 1.00 0.00 C ATOM 132 O GLU A 146 19.107 -5.504 5.995 1.00 0.00 O ATOM 133 CB GLU A 146 16.571 -4.083 5.568 1.00 0.00 C ATOM 134 CG GLU A 146 15.891 -4.410 6.940 1.00 0.00 C ATOM 135 CD GLU A 146 14.502 -5.031 6.722 1.00 0.00 C ATOM 136 OE1 GLU A 146 14.438 -6.077 6.097 1.00 0.00 O ATOM 137 OE2 GLU A 146 13.529 -4.454 7.184 1.00 0.00 O ATOM 0 H GLU A 146 18.586 -3.726 3.770 1.00 0.00 H new ATOM 0 HA GLU A 146 17.837 -2.526 6.403 1.00 0.00 H new ATOM 0 HB2 GLU A 146 15.920 -3.431 4.986 1.00 0.00 H new ATOM 0 HB3 GLU A 146 16.695 -5.002 4.996 1.00 0.00 H new ATOM 0 HG2 GLU A 146 16.518 -5.098 7.508 1.00 0.00 H new ATOM 0 HG3 GLU A 146 15.799 -3.500 7.532 1.00 0.00 H new ATOM 144 N ALA A 147 19.612 -3.876 7.498 1.00 0.00 N ATOM 145 CA ALA A 147 20.587 -4.662 8.276 1.00 0.00 C ATOM 146 C ALA A 147 20.136 -4.680 9.743 1.00 0.00 C ATOM 147 O ALA A 147 19.395 -3.796 10.177 1.00 0.00 O ATOM 148 CB ALA A 147 21.990 -4.037 8.134 1.00 0.00 C ATOM 0 H ALA A 147 19.481 -2.927 7.849 1.00 0.00 H new ATOM 0 HA ALA A 147 20.637 -5.686 7.905 1.00 0.00 H new ATOM 0 HB1 ALA A 147 22.708 -4.620 8.710 1.00 0.00 H new ATOM 0 HB2 ALA A 147 22.283 -4.035 7.084 1.00 0.00 H new ATOM 0 HB3 ALA A 147 21.972 -3.013 8.507 1.00 0.00 H new ATOM 154 N VAL A 148 20.545 -5.714 10.490 1.00 0.00 N ATOM 155 CA VAL A 148 20.128 -5.901 11.891 1.00 0.00 C ATOM 156 C VAL A 148 20.427 -4.689 12.792 1.00 0.00 C ATOM 157 O VAL A 148 19.628 -4.384 13.684 1.00 0.00 O ATOM 158 CB VAL A 148 20.843 -7.191 12.435 1.00 0.00 C ATOM 159 CG1 VAL A 148 22.403 -7.025 12.399 1.00 0.00 C ATOM 160 CG2 VAL A 148 20.373 -7.541 13.891 1.00 0.00 C ATOM 0 H VAL A 148 21.171 -6.442 10.145 1.00 0.00 H new ATOM 0 HA VAL A 148 19.044 -6.010 11.914 1.00 0.00 H new ATOM 0 HB VAL A 148 20.562 -8.016 11.780 1.00 0.00 H new ATOM 0 HG11 VAL A 148 22.874 -7.931 12.780 1.00 0.00 H new ATOM 0 HG12 VAL A 148 22.727 -6.852 11.373 1.00 0.00 H new ATOM 0 HG13 VAL A 148 22.693 -6.177 13.019 1.00 0.00 H new ATOM 0 HG21 VAL A 148 20.888 -8.438 14.234 1.00 0.00 H new ATOM 0 HG22 VAL A 148 20.606 -6.711 14.558 1.00 0.00 H new ATOM 0 HG23 VAL A 148 19.297 -7.717 13.894 1.00 0.00 H new ATOM 170 N ALA A 149 21.566 -4.022 12.580 1.00 0.00 N ATOM 171 CA ALA A 149 21.935 -2.865 13.418 1.00 0.00 C ATOM 172 C ALA A 149 21.604 -1.536 12.724 1.00 0.00 C ATOM 173 O ALA A 149 21.379 -0.524 13.395 1.00 0.00 O ATOM 174 CB ALA A 149 23.457 -2.932 13.693 1.00 0.00 C ATOM 0 H ALA A 149 22.241 -4.253 11.851 1.00 0.00 H new ATOM 0 HA ALA A 149 21.365 -2.907 14.346 1.00 0.00 H new ATOM 0 HB1 ALA A 149 23.753 -2.085 14.312 1.00 0.00 H new ATOM 0 HB2 ALA A 149 23.692 -3.861 14.213 1.00 0.00 H new ATOM 0 HB3 ALA A 149 23.999 -2.898 12.748 1.00 0.00 H new ATOM 180 N TYR A 150 21.569 -1.563 11.379 1.00 0.00 N ATOM 181 CA TYR A 150 21.252 -0.368 10.572 1.00 0.00 C ATOM 182 C TYR A 150 19.986 -0.572 9.726 1.00 0.00 C ATOM 183 O TYR A 150 19.898 -1.540 8.970 1.00 0.00 O ATOM 184 CB TYR A 150 22.457 0.014 9.670 1.00 0.00 C ATOM 185 CG TYR A 150 22.171 1.352 8.956 1.00 0.00 C ATOM 186 CD1 TYR A 150 22.260 2.568 9.670 1.00 0.00 C ATOM 187 CD2 TYR A 150 21.793 1.376 7.596 1.00 0.00 C ATOM 188 CE1 TYR A 150 21.976 3.783 9.028 1.00 0.00 C ATOM 189 CE2 TYR A 150 21.516 2.597 6.964 1.00 0.00 C ATOM 190 CZ TYR A 150 21.606 3.796 7.680 1.00 0.00 C ATOM 191 OH TYR A 150 21.323 4.994 7.055 1.00 0.00 O ATOM 0 H TYR A 150 21.756 -2.400 10.827 1.00 0.00 H new ATOM 0 HA TYR A 150 21.056 0.453 11.262 1.00 0.00 H new ATOM 0 HB2 TYR A 150 23.362 0.099 10.272 1.00 0.00 H new ATOM 0 HB3 TYR A 150 22.636 -0.770 8.935 1.00 0.00 H new ATOM 0 HD1 TYR A 150 22.547 2.562 10.711 1.00 0.00 H new ATOM 0 HD2 TYR A 150 21.717 0.452 7.041 1.00 0.00 H new ATOM 0 HE1 TYR A 150 22.043 4.711 9.577 1.00 0.00 H new ATOM 0 HE2 TYR A 150 21.232 2.612 5.922 1.00 0.00 H new ATOM 0 HH TYR A 150 21.207 4.842 6.094 1.00 0.00 H new ATOM 201 N VAL A 151 19.043 0.377 9.820 1.00 0.00 N ATOM 202 CA VAL A 151 17.804 0.350 9.021 1.00 0.00 C ATOM 203 C VAL A 151 17.593 1.761 8.463 1.00 0.00 C ATOM 204 O VAL A 151 17.448 2.713 9.235 1.00 0.00 O ATOM 205 CB VAL A 151 16.581 -0.078 9.908 1.00 0.00 C ATOM 206 CG1 VAL A 151 15.265 -0.161 9.056 1.00 0.00 C ATOM 207 CG2 VAL A 151 16.863 -1.462 10.582 1.00 0.00 C ATOM 0 H VAL A 151 19.114 1.179 10.446 1.00 0.00 H new ATOM 0 HA VAL A 151 17.887 -0.376 8.212 1.00 0.00 H new ATOM 0 HB VAL A 151 16.443 0.680 10.680 1.00 0.00 H new ATOM 0 HG11 VAL A 151 14.435 -0.460 9.697 1.00 0.00 H new ATOM 0 HG12 VAL A 151 15.053 0.814 8.618 1.00 0.00 H new ATOM 0 HG13 VAL A 151 15.392 -0.896 8.261 1.00 0.00 H new ATOM 0 HG21 VAL A 151 16.008 -1.749 11.195 1.00 0.00 H new ATOM 0 HG22 VAL A 151 17.026 -2.215 9.811 1.00 0.00 H new ATOM 0 HG23 VAL A 151 17.751 -1.387 11.210 1.00 0.00 H new ATOM 217 N GLY A 152 17.574 1.885 7.126 1.00 0.00 N ATOM 218 CA GLY A 152 17.379 3.185 6.471 1.00 0.00 C ATOM 219 C GLY A 152 18.142 3.256 5.142 1.00 0.00 C ATOM 220 O GLY A 152 18.770 2.272 4.740 1.00 0.00 O ATOM 0 H GLY A 152 17.691 1.103 6.481 1.00 0.00 H new ATOM 0 HA2 GLY A 152 16.316 3.350 6.293 1.00 0.00 H new ATOM 0 HA3 GLY A 152 17.719 3.983 7.132 1.00 0.00 H new ATOM 224 N PRO A 153 18.107 4.399 4.442 1.00 0.00 N ATOM 225 CA PRO A 153 18.831 4.565 3.132 1.00 0.00 C ATOM 226 C PRO A 153 20.351 4.360 3.254 1.00 0.00 C ATOM 227 O PRO A 153 20.940 4.580 4.314 1.00 0.00 O ATOM 228 CB PRO A 153 18.503 6.015 2.687 1.00 0.00 C ATOM 229 CG PRO A 153 17.276 6.397 3.462 1.00 0.00 C ATOM 230 CD PRO A 153 17.370 5.639 4.796 1.00 0.00 C ATOM 0 HA PRO A 153 18.509 3.813 2.411 1.00 0.00 H new ATOM 0 HB2 PRO A 153 19.331 6.690 2.903 1.00 0.00 H new ATOM 0 HB3 PRO A 153 18.322 6.066 1.613 1.00 0.00 H new ATOM 0 HG2 PRO A 153 17.237 7.474 3.626 1.00 0.00 H new ATOM 0 HG3 PRO A 153 16.371 6.124 2.920 1.00 0.00 H new ATOM 0 HD2 PRO A 153 17.901 6.219 5.550 1.00 0.00 H new ATOM 0 HD3 PRO A 153 16.383 5.417 5.201 1.00 0.00 H new ATOM 238 N ASP A 154 20.959 3.950 2.139 1.00 0.00 N ATOM 239 CA ASP A 154 22.406 3.702 2.037 1.00 0.00 C ATOM 240 C ASP A 154 23.217 4.995 2.214 1.00 0.00 C ATOM 241 O ASP A 154 22.984 5.985 1.517 1.00 0.00 O ATOM 242 CB ASP A 154 22.686 3.092 0.641 1.00 0.00 C ATOM 243 CG ASP A 154 24.151 2.706 0.440 1.00 0.00 C ATOM 244 OD1 ASP A 154 24.946 2.958 1.324 1.00 0.00 O ATOM 245 OD2 ASP A 154 24.451 2.148 -0.604 1.00 0.00 O ATOM 0 H ASP A 154 20.457 3.777 1.268 1.00 0.00 H new ATOM 0 HA ASP A 154 22.710 3.020 2.831 1.00 0.00 H new ATOM 0 HB2 ASP A 154 22.062 2.209 0.505 1.00 0.00 H new ATOM 0 HB3 ASP A 154 22.396 3.809 -0.127 1.00 0.00 H new ATOM 250 N ARG A 155 24.163 4.960 3.154 1.00 0.00 N ATOM 251 CA ARG A 155 25.031 6.114 3.454 1.00 0.00 C ATOM 252 C ARG A 155 26.138 6.268 2.387 1.00 0.00 C ATOM 253 O ARG A 155 26.950 7.193 2.465 1.00 0.00 O ATOM 254 CB ARG A 155 25.652 5.929 4.872 1.00 0.00 C ATOM 255 CG ARG A 155 24.547 5.999 5.981 1.00 0.00 C ATOM 256 CD ARG A 155 25.136 5.746 7.401 1.00 0.00 C ATOM 257 NE ARG A 155 25.376 4.305 7.636 1.00 0.00 N ATOM 258 CZ ARG A 155 25.814 3.841 8.818 1.00 0.00 C ATOM 259 NH1 ARG A 155 26.158 4.665 9.774 1.00 0.00 N ATOM 260 NH2 ARG A 155 25.909 2.558 9.008 1.00 0.00 N ATOM 0 H ARG A 155 24.353 4.139 3.729 1.00 0.00 H new ATOM 0 HA ARG A 155 24.433 7.025 3.436 1.00 0.00 H new ATOM 0 HB2 ARG A 155 26.166 4.969 4.926 1.00 0.00 H new ATOM 0 HB3 ARG A 155 26.400 6.702 5.049 1.00 0.00 H new ATOM 0 HG2 ARG A 155 24.068 6.978 5.955 1.00 0.00 H new ATOM 0 HG3 ARG A 155 23.774 5.260 5.771 1.00 0.00 H new ATOM 0 HD2 ARG A 155 26.071 6.295 7.512 1.00 0.00 H new ATOM 0 HD3 ARG A 155 24.449 6.130 8.155 1.00 0.00 H new ATOM 0 HE ARG A 155 25.204 3.644 6.878 1.00 0.00 H new ATOM 0 HH11 ARG A 155 26.095 5.672 9.626 1.00 0.00 H new ATOM 0 HH12 ARG A 155 26.489 4.300 10.667 1.00 0.00 H new ATOM 0 HH21 ARG A 155 25.652 1.912 8.262 1.00 0.00 H new ATOM 0 HH22 ARG A 155 26.241 2.198 9.903 1.00 0.00 H new ATOM 274 N ARG A 156 26.155 5.353 1.403 1.00 0.00 N ATOM 275 CA ARG A 156 27.154 5.363 0.306 1.00 0.00 C ATOM 276 C ARG A 156 26.602 6.098 -0.928 1.00 0.00 C ATOM 277 O ARG A 156 25.467 5.860 -1.348 1.00 0.00 O ATOM 278 CB ARG A 156 27.523 3.897 -0.077 1.00 0.00 C ATOM 279 CG ARG A 156 28.092 3.138 1.170 1.00 0.00 C ATOM 280 CD ARG A 156 28.359 1.641 0.867 1.00 0.00 C ATOM 281 NE ARG A 156 28.610 0.927 2.131 1.00 0.00 N ATOM 282 CZ ARG A 156 28.841 -0.391 2.186 1.00 0.00 C ATOM 283 NH1 ARG A 156 28.974 -1.094 1.092 1.00 0.00 N ATOM 284 NH2 ARG A 156 28.941 -0.971 3.348 1.00 0.00 N ATOM 0 H ARG A 156 25.484 4.588 1.340 1.00 0.00 H new ATOM 0 HA ARG A 156 28.045 5.888 0.651 1.00 0.00 H new ATOM 0 HB2 ARG A 156 26.641 3.380 -0.456 1.00 0.00 H new ATOM 0 HB3 ARG A 156 28.261 3.898 -0.879 1.00 0.00 H new ATOM 0 HG2 ARG A 156 29.018 3.613 1.492 1.00 0.00 H new ATOM 0 HG3 ARG A 156 27.387 3.220 1.997 1.00 0.00 H new ATOM 0 HD2 ARG A 156 27.503 1.204 0.352 1.00 0.00 H new ATOM 0 HD3 ARG A 156 29.217 1.540 0.202 1.00 0.00 H new ATOM 0 HE ARG A 156 28.608 1.459 3.001 1.00 0.00 H new ATOM 0 HH11 ARG A 156 28.902 -0.639 0.182 1.00 0.00 H new ATOM 0 HH12 ARG A 156 29.150 -2.097 1.149 1.00 0.00 H new ATOM 0 HH21 ARG A 156 28.843 -0.422 4.202 1.00 0.00 H new ATOM 0 HH22 ARG A 156 29.117 -1.974 3.404 1.00 0.00 H new ATOM 298 N ARG A 157 27.429 6.991 -1.497 1.00 0.00 N ATOM 299 CA ARG A 157 27.073 7.781 -2.684 1.00 0.00 C ATOM 300 C ARG A 157 28.360 8.208 -3.415 1.00 0.00 C ATOM 301 O ARG A 157 28.305 8.676 -4.556 1.00 0.00 O ATOM 302 CB ARG A 157 26.234 9.019 -2.244 1.00 0.00 C ATOM 303 CG ARG A 157 25.752 9.867 -3.469 1.00 0.00 C ATOM 304 CD ARG A 157 24.686 10.919 -3.047 1.00 0.00 C ATOM 305 NE ARG A 157 25.246 11.862 -2.058 1.00 0.00 N ATOM 306 CZ ARG A 157 25.085 11.732 -0.727 1.00 0.00 C ATOM 307 NH1 ARG A 157 24.452 10.707 -0.214 1.00 0.00 N ATOM 308 NH2 ARG A 157 25.584 12.636 0.069 1.00 0.00 N ATOM 0 H ARG A 157 28.366 7.185 -1.144 1.00 0.00 H new ATOM 0 HA ARG A 157 26.471 7.186 -3.371 1.00 0.00 H new ATOM 0 HB2 ARG A 157 25.369 8.685 -1.671 1.00 0.00 H new ATOM 0 HB3 ARG A 157 26.832 9.646 -1.582 1.00 0.00 H new ATOM 0 HG2 ARG A 157 26.605 10.373 -3.922 1.00 0.00 H new ATOM 0 HG3 ARG A 157 25.333 9.207 -4.228 1.00 0.00 H new ATOM 0 HD2 ARG A 157 24.341 11.467 -3.924 1.00 0.00 H new ATOM 0 HD3 ARG A 157 23.817 10.414 -2.624 1.00 0.00 H new ATOM 0 HE ARG A 157 25.785 12.657 -2.402 1.00 0.00 H new ATOM 0 HH11 ARG A 157 24.069 9.986 -0.825 1.00 0.00 H new ATOM 0 HH12 ARG A 157 24.342 10.629 0.797 1.00 0.00 H new ATOM 0 HH21 ARG A 157 26.091 13.432 -0.318 1.00 0.00 H new ATOM 0 HH22 ARG A 157 25.468 12.547 1.078 1.00 0.00 H new ATOM 322 N PHE A 158 29.513 7.995 -2.759 1.00 0.00 N ATOM 323 CA PHE A 158 30.842 8.303 -3.324 1.00 0.00 C ATOM 324 C PHE A 158 31.604 6.986 -3.523 1.00 0.00 C ATOM 325 O PHE A 158 31.423 6.062 -2.723 1.00 0.00 O ATOM 326 CB PHE A 158 31.616 9.230 -2.343 1.00 0.00 C ATOM 327 CG PHE A 158 32.665 10.075 -3.092 1.00 0.00 C ATOM 328 CD1 PHE A 158 32.246 11.163 -3.889 1.00 0.00 C ATOM 329 CD2 PHE A 158 34.046 9.783 -2.988 1.00 0.00 C ATOM 330 CE1 PHE A 158 33.193 11.944 -4.572 1.00 0.00 C ATOM 331 CE2 PHE A 158 34.985 10.570 -3.674 1.00 0.00 C ATOM 332 CZ PHE A 158 34.560 11.648 -4.465 1.00 0.00 C ATOM 0 H PHE A 158 29.552 7.603 -1.818 1.00 0.00 H new ATOM 0 HA PHE A 158 30.740 8.814 -4.282 1.00 0.00 H new ATOM 0 HB2 PHE A 158 30.915 9.887 -1.828 1.00 0.00 H new ATOM 0 HB3 PHE A 158 32.107 8.627 -1.579 1.00 0.00 H new ATOM 0 HD1 PHE A 158 31.195 11.395 -3.974 1.00 0.00 H new ATOM 0 HD2 PHE A 158 34.378 8.954 -2.380 1.00 0.00 H new ATOM 0 HE1 PHE A 158 32.868 12.774 -5.181 1.00 0.00 H new ATOM 0 HE2 PHE A 158 36.038 10.345 -3.592 1.00 0.00 H new ATOM 0 HZ PHE A 158 35.286 12.250 -4.992 1.00 0.00 H new