USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 127 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 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0789 USER MOD ----------------------------------------------------------------- ATOM 133 N GLY A 10 2.250 6.929 0.393 1.00 0.00 N ATOM 134 CA GLY A 10 3.017 6.416 1.563 1.00 0.00 C ATOM 135 C GLY A 10 3.898 5.243 1.130 1.00 0.00 C ATOM 136 O GLY A 10 3.422 4.139 0.955 1.00 0.00 O ATOM 0 HA2 GLY A 10 3.634 7.211 1.982 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.331 6.097 2.348 1.00 0.00 H new ATOM 140 N PRO A 11 5.163 5.525 0.976 1.00 0.00 N ATOM 141 CA PRO A 11 6.133 4.482 0.562 1.00 0.00 C ATOM 142 C PRO A 11 6.406 3.522 1.723 1.00 0.00 C ATOM 143 O PRO A 11 6.465 2.321 1.548 1.00 0.00 O ATOM 144 CB PRO A 11 7.386 5.276 0.205 1.00 0.00 C ATOM 145 CG PRO A 11 7.274 6.547 0.986 1.00 0.00 C ATOM 146 CD PRO A 11 5.804 6.831 1.168 1.00 0.00 C ATOM 0 HA PRO A 11 5.777 3.868 -0.265 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.290 4.728 0.471 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.436 5.474 -0.866 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.769 6.450 1.952 1.00 0.00 H new ATOM 0 HG3 PRO A 11 7.762 7.367 0.459 1.00 0.00 H new ATOM 0 HD2 PRO A 11 5.595 7.236 2.158 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.446 7.562 0.443 1.00 0.00 H new ATOM 154 N SER A 12 6.569 4.042 2.910 1.00 0.00 N ATOM 155 CA SER A 12 6.834 3.161 4.083 1.00 0.00 C ATOM 156 C SER A 12 5.600 2.310 4.394 1.00 0.00 C ATOM 157 O SER A 12 5.664 1.098 4.441 1.00 0.00 O ATOM 158 CB SER A 12 7.133 4.116 5.238 1.00 0.00 C ATOM 159 OG SER A 12 8.416 4.697 5.046 1.00 0.00 O ATOM 0 H SER A 12 6.530 5.040 3.118 1.00 0.00 H new ATOM 0 HA SER A 12 7.658 2.471 3.903 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.372 4.895 5.288 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.102 3.579 6.186 1.00 0.00 H new ATOM 0 HG SER A 12 8.611 5.312 5.784 1.00 0.00 H new ATOM 165 N VAL A 13 4.472 2.937 4.603 1.00 0.00 N ATOM 166 CA VAL A 13 3.234 2.163 4.908 1.00 0.00 C ATOM 167 C VAL A 13 2.994 1.110 3.821 1.00 0.00 C ATOM 168 O VAL A 13 2.687 -0.032 4.104 1.00 0.00 O ATOM 169 CB VAL A 13 2.110 3.198 4.912 1.00 0.00 C ATOM 170 CG1 VAL A 13 0.827 2.557 5.446 1.00 0.00 C ATOM 171 CG2 VAL A 13 2.503 4.373 5.810 1.00 0.00 C ATOM 0 H VAL A 13 4.355 3.950 4.576 1.00 0.00 H new ATOM 0 HA VAL A 13 3.299 1.632 5.858 1.00 0.00 H new ATOM 0 HB VAL A 13 1.942 3.555 3.896 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.025 3.295 5.449 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.546 1.719 4.808 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.994 2.199 6.462 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.702 5.112 5.814 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.671 4.015 6.826 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.417 4.831 5.431 1.00 0.00 H new ATOM 181 N TRP A 14 3.133 1.486 2.579 1.00 0.00 N ATOM 182 CA TRP A 14 2.918 0.509 1.475 1.00 0.00 C ATOM 183 C TRP A 14 3.874 -0.677 1.638 1.00 0.00 C ATOM 184 O TRP A 14 3.478 -1.823 1.546 1.00 0.00 O ATOM 185 CB TRP A 14 3.226 1.289 0.193 1.00 0.00 C ATOM 186 CG TRP A 14 3.482 0.336 -0.932 1.00 0.00 C ATOM 187 CD1 TRP A 14 4.705 0.023 -1.419 1.00 0.00 C ATOM 188 CD2 TRP A 14 2.521 -0.429 -1.715 1.00 0.00 C ATOM 189 NE1 TRP A 14 4.555 -0.887 -2.451 1.00 0.00 N ATOM 190 CE2 TRP A 14 3.228 -1.197 -2.671 1.00 0.00 C ATOM 191 CE3 TRP A 14 1.119 -0.532 -1.689 1.00 0.00 C ATOM 192 CZ2 TRP A 14 2.567 -2.035 -3.570 1.00 0.00 C ATOM 193 CZ3 TRP A 14 0.450 -1.374 -2.592 1.00 0.00 C ATOM 194 CH2 TRP A 14 1.173 -2.124 -3.530 1.00 0.00 C ATOM 0 H TRP A 14 3.386 2.428 2.281 1.00 0.00 H new ATOM 0 HA TRP A 14 1.907 0.101 1.464 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.390 1.943 -0.055 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.096 1.928 0.345 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.644 0.418 -1.061 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.330 -1.281 -2.984 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.553 0.041 -0.969 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 3.129 -2.610 -4.291 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.627 -1.444 -2.564 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.653 -2.770 -4.221 1.00 0.00 H new ATOM 205 N ALA A 15 5.128 -0.410 1.882 1.00 0.00 N ATOM 206 CA ALA A 15 6.104 -1.525 2.055 1.00 0.00 C ATOM 207 C ALA A 15 5.621 -2.477 3.150 1.00 0.00 C ATOM 208 O ALA A 15 5.987 -3.635 3.185 1.00 0.00 O ATOM 209 CB ALA A 15 7.410 -0.848 2.469 1.00 0.00 C ATOM 0 H ALA A 15 5.519 0.528 1.969 1.00 0.00 H new ATOM 0 HA ALA A 15 6.224 -2.117 1.147 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.181 -1.604 2.616 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.725 -0.156 1.688 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.257 -0.300 3.399 1.00 0.00 H new ATOM 215 N TYR A 16 4.802 -1.997 4.043 1.00 0.00 N ATOM 216 CA TYR A 16 4.292 -2.872 5.136 1.00 0.00 C ATOM 217 C TYR A 16 3.196 -3.798 4.598 1.00 0.00 C ATOM 218 O TYR A 16 3.239 -4.999 4.783 1.00 0.00 O ATOM 219 CB TYR A 16 3.718 -1.912 6.179 1.00 0.00 C ATOM 220 CG TYR A 16 3.962 -2.457 7.569 1.00 0.00 C ATOM 221 CD1 TYR A 16 4.217 -3.823 7.757 1.00 0.00 C ATOM 222 CD2 TYR A 16 3.933 -1.594 8.671 1.00 0.00 C ATOM 223 CE1 TYR A 16 4.441 -4.323 9.045 1.00 0.00 C ATOM 224 CE2 TYR A 16 4.158 -2.095 9.960 1.00 0.00 C ATOM 225 CZ TYR A 16 4.412 -3.460 10.145 1.00 0.00 C ATOM 226 OH TYR A 16 4.632 -3.953 11.416 1.00 0.00 O ATOM 0 H TYR A 16 4.463 -1.035 4.064 1.00 0.00 H new ATOM 0 HA TYR A 16 5.071 -3.508 5.555 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.182 -0.931 6.077 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.649 -1.778 6.014 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.241 -4.490 6.908 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.737 -0.542 8.527 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.636 -5.375 9.189 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.136 -1.429 10.810 1.00 0.00 H new ATOM 0 HH TYR A 16 4.578 -3.221 12.065 1.00 0.00 H new ATOM 236 N LEU A 17 2.216 -3.250 3.931 1.00 0.00 N ATOM 237 CA LEU A 17 1.123 -4.100 3.382 1.00 0.00 C ATOM 238 C LEU A 17 1.708 -5.133 2.409 1.00 0.00 C ATOM 239 O LEU A 17 1.122 -6.168 2.157 1.00 0.00 O ATOM 240 CB LEU A 17 0.168 -3.105 2.686 1.00 0.00 C ATOM 241 CG LEU A 17 0.084 -3.369 1.177 1.00 0.00 C ATOM 242 CD1 LEU A 17 -0.811 -4.582 0.919 1.00 0.00 C ATOM 243 CD2 LEU A 17 -0.510 -2.142 0.479 1.00 0.00 C ATOM 0 H LEU A 17 2.126 -2.251 3.743 1.00 0.00 H new ATOM 0 HA LEU A 17 0.595 -4.676 4.142 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.826 -3.184 3.126 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.513 -2.086 2.860 1.00 0.00 H new ATOM 0 HG LEU A 17 1.083 -3.565 0.786 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.870 -4.769 -0.153 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.392 -5.456 1.417 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.810 -4.387 1.309 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.571 -2.327 -0.593 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.509 -1.948 0.871 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.126 -1.276 0.662 1.00 0.00 H new ATOM 255 N VAL A 18 2.860 -4.858 1.864 1.00 0.00 N ATOM 256 CA VAL A 18 3.487 -5.818 0.911 1.00 0.00 C ATOM 257 C VAL A 18 4.288 -6.874 1.679 1.00 0.00 C ATOM 258 O VAL A 18 4.221 -8.051 1.387 1.00 0.00 O ATOM 259 CB VAL A 18 4.414 -4.968 0.044 1.00 0.00 C ATOM 260 CG1 VAL A 18 5.005 -5.831 -1.072 1.00 0.00 C ATOM 261 CG2 VAL A 18 3.620 -3.813 -0.573 1.00 0.00 C ATOM 0 H VAL A 18 3.396 -4.008 2.037 1.00 0.00 H new ATOM 0 HA VAL A 18 2.747 -6.351 0.313 1.00 0.00 H new ATOM 0 HB VAL A 18 5.220 -4.568 0.660 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.666 -5.224 -1.690 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.571 -6.654 -0.635 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.200 -6.232 -1.687 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.281 -3.206 -1.192 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.814 -4.213 -1.188 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.199 -3.196 0.221 1.00 0.00 H new ATOM 271 N ALA A 19 5.044 -6.460 2.658 1.00 0.00 N ATOM 272 CA ALA A 19 5.849 -7.438 3.446 1.00 0.00 C ATOM 273 C ALA A 19 4.923 -8.373 4.226 1.00 0.00 C ATOM 274 O ALA A 19 5.286 -9.483 4.565 1.00 0.00 O ATOM 275 CB ALA A 19 6.683 -6.587 4.404 1.00 0.00 C ATOM 0 H ALA A 19 5.140 -5.487 2.947 1.00 0.00 H new ATOM 0 HA ALA A 19 6.475 -8.065 2.811 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.305 -7.236 5.020 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.319 -5.912 3.831 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.020 -6.005 5.044 1.00 0.00 H new ATOM 281 N LEU A 20 3.727 -7.936 4.513 1.00 0.00 N ATOM 282 CA LEU A 20 2.778 -8.800 5.271 1.00 0.00 C ATOM 283 C LEU A 20 1.981 -9.684 4.307 1.00 0.00 C ATOM 284 O LEU A 20 1.725 -10.839 4.578 1.00 0.00 O ATOM 285 CB LEU A 20 1.851 -7.827 5.999 1.00 0.00 C ATOM 286 CG LEU A 20 2.362 -7.606 7.424 1.00 0.00 C ATOM 287 CD1 LEU A 20 2.033 -6.180 7.868 1.00 0.00 C ATOM 288 CD2 LEU A 20 1.683 -8.601 8.369 1.00 0.00 C ATOM 0 H LEU A 20 3.366 -7.018 4.255 1.00 0.00 H new ATOM 0 HA LEU A 20 3.291 -9.468 5.963 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.810 -6.878 5.465 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.836 -8.224 6.023 1.00 0.00 H new ATOM 0 HG LEU A 20 3.441 -7.756 7.450 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.397 -6.022 8.883 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.514 -5.470 7.196 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.954 -6.031 7.842 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.046 -8.444 9.385 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.604 -8.450 8.342 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.915 -9.618 8.054 1.00 0.00 H new ATOM 300 N VAL A 21 1.589 -9.150 3.183 1.00 0.00 N ATOM 301 CA VAL A 21 0.809 -9.963 2.204 1.00 0.00 C ATOM 302 C VAL A 21 1.718 -10.997 1.534 1.00 0.00 C ATOM 303 O VAL A 21 1.261 -11.994 1.012 1.00 0.00 O ATOM 304 CB VAL A 21 0.291 -8.957 1.175 1.00 0.00 C ATOM 305 CG1 VAL A 21 -0.218 -9.706 -0.059 1.00 0.00 C ATOM 306 CG2 VAL A 21 -0.855 -8.147 1.786 1.00 0.00 C ATOM 0 H VAL A 21 1.774 -8.188 2.899 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.003 -10.514 2.679 1.00 0.00 H new ATOM 0 HB VAL A 21 1.099 -8.285 0.886 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.587 -8.990 -0.793 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.596 -10.285 -0.495 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.026 -10.378 0.231 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.225 -7.430 1.053 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.663 -8.820 2.075 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.495 -7.614 2.666 1.00 0.00 H new ATOM 316 N GLY A 22 3.003 -10.766 1.546 1.00 0.00 N ATOM 317 CA GLY A 22 3.940 -11.736 0.912 1.00 0.00 C ATOM 318 C GLY A 22 4.201 -12.896 1.875 1.00 0.00 C ATOM 319 O GLY A 22 4.655 -13.952 1.482 1.00 0.00 O ATOM 0 H GLY A 22 3.444 -9.948 1.967 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.517 -12.111 -0.020 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.878 -11.241 0.660 1.00 0.00 H new ATOM 323 N ALA A 23 3.920 -12.708 3.135 1.00 0.00 N ATOM 324 CA ALA A 23 4.153 -13.799 4.122 1.00 0.00 C ATOM 325 C ALA A 23 3.080 -14.882 3.977 1.00 0.00 C ATOM 326 O ALA A 23 3.244 -15.998 4.430 1.00 0.00 O ATOM 327 CB ALA A 23 4.055 -13.126 5.490 1.00 0.00 C ATOM 0 H ALA A 23 3.539 -11.845 3.524 1.00 0.00 H new ATOM 0 HA ALA A 23 5.117 -14.286 3.977 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.216 -13.867 6.273 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.813 -12.347 5.567 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.066 -12.683 5.608 1.00 0.00 H new ATOM 333 N ALA A 24 1.980 -14.561 3.349 1.00 0.00 N ATOM 334 CA ALA A 24 0.899 -15.574 3.176 1.00 0.00 C ATOM 335 C ALA A 24 1.119 -16.371 1.888 1.00 0.00 C ATOM 336 O ALA A 24 0.740 -17.522 1.786 1.00 0.00 O ATOM 337 CB ALA A 24 -0.395 -14.763 3.092 1.00 0.00 C ATOM 0 H ALA A 24 1.784 -13.643 2.949 1.00 0.00 H new ATOM 0 HA ALA A 24 0.876 -16.295 3.993 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.240 -15.439 2.964 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.525 -14.189 4.010 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.343 -14.082 2.243 1.00 0.00 H new ATOM 343 N ALA A 25 1.731 -15.771 0.904 1.00 0.00 N ATOM 344 CA ALA A 25 1.976 -16.497 -0.375 1.00 0.00 C ATOM 345 C ALA A 25 3.093 -17.526 -0.193 1.00 0.00 C ATOM 346 O ALA A 25 3.405 -18.283 -1.091 1.00 0.00 O ATOM 347 CB ALA A 25 2.399 -15.416 -1.370 1.00 0.00 C ATOM 0 H ALA A 25 2.072 -14.810 0.930 1.00 0.00 H new ATOM 0 HA ALA A 25 1.095 -17.042 -0.716 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.598 -15.872 -2.340 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.600 -14.682 -1.471 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.301 -14.922 -1.009 1.00 0.00 H new ATOM 353 N VAL A 26 3.698 -17.561 0.963 1.00 0.00 N ATOM 354 CA VAL A 26 4.794 -18.544 1.200 1.00 0.00 C ATOM 355 C VAL A 26 4.211 -19.894 1.626 1.00 0.00 C ATOM 356 O VAL A 26 4.853 -20.920 1.521 1.00 0.00 O ATOM 357 CB VAL A 26 5.633 -17.941 2.327 1.00 0.00 C ATOM 358 CG1 VAL A 26 6.841 -18.840 2.602 1.00 0.00 C ATOM 359 CG2 VAL A 26 6.116 -16.550 1.914 1.00 0.00 C ATOM 0 H VAL A 26 3.481 -16.953 1.753 1.00 0.00 H new ATOM 0 HA VAL A 26 5.387 -18.724 0.304 1.00 0.00 H new ATOM 0 HB VAL A 26 5.026 -17.862 3.229 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.439 -18.410 3.405 1.00 0.00 H new ATOM 0 HG12 VAL A 26 6.497 -19.832 2.896 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.448 -18.919 1.700 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.714 -16.119 2.717 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.722 -16.628 1.012 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.256 -15.909 1.719 1.00 0.00 H new ATOM 369 N THR A 27 2.997 -19.901 2.103 1.00 0.00 N ATOM 370 CA THR A 27 2.372 -21.185 2.531 1.00 0.00 C ATOM 371 C THR A 27 1.963 -22.006 1.307 1.00 0.00 C ATOM 372 O THR A 27 2.050 -23.218 1.302 1.00 0.00 O ATOM 373 CB THR A 27 1.139 -20.777 3.339 1.00 0.00 C ATOM 374 OG1 THR A 27 1.340 -19.480 3.886 1.00 0.00 O ATOM 375 CG2 THR A 27 0.913 -21.781 4.470 1.00 0.00 C ATOM 0 H THR A 27 2.411 -19.074 2.215 1.00 0.00 H new ATOM 0 HA THR A 27 3.055 -21.802 3.115 1.00 0.00 H new ATOM 0 HB THR A 27 0.265 -20.765 2.688 1.00 0.00 H new ATOM 0 HG1 THR A 27 0.550 -19.217 4.403 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.034 -21.489 5.045 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.758 -22.774 4.049 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.786 -21.796 5.123 1.00 0.00 H new