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= -0.0745 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N GLY A 10 3.398 7.458 0.325 1.00 0.00 N ATOM 134 CA GLY A 10 3.226 6.322 1.275 1.00 0.00 C ATOM 135 C GLY A 10 4.134 5.162 0.861 1.00 0.00 C ATOM 136 O GLY A 10 3.666 4.080 0.568 1.00 0.00 O ATOM 0 HA2 GLY A 10 3.468 6.643 2.288 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.186 5.997 1.284 1.00 0.00 H new ATOM 140 N PRO A 11 5.412 5.430 0.853 1.00 0.00 N ATOM 141 CA PRO A 11 6.404 4.396 0.474 1.00 0.00 C ATOM 142 C PRO A 11 6.541 3.354 1.588 1.00 0.00 C ATOM 143 O PRO A 11 6.516 2.164 1.347 1.00 0.00 O ATOM 144 CB PRO A 11 7.699 5.187 0.309 1.00 0.00 C ATOM 145 CG PRO A 11 7.521 6.403 1.159 1.00 0.00 C ATOM 146 CD PRO A 11 6.045 6.707 1.194 1.00 0.00 C ATOM 0 HA PRO A 11 6.128 3.846 -0.425 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.562 4.603 0.631 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.867 5.456 -0.734 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.902 6.229 2.165 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.078 7.245 0.748 1.00 0.00 H new ATOM 0 HD2 PRO A 11 5.733 7.057 2.178 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.781 7.487 0.480 1.00 0.00 H new ATOM 154 N SER A 12 6.687 3.795 2.809 1.00 0.00 N ATOM 155 CA SER A 12 6.826 2.833 3.939 1.00 0.00 C ATOM 156 C SER A 12 5.519 2.060 4.139 1.00 0.00 C ATOM 157 O SER A 12 5.481 0.851 4.030 1.00 0.00 O ATOM 158 CB SER A 12 7.128 3.700 5.161 1.00 0.00 C ATOM 159 OG SER A 12 6.445 3.173 6.290 1.00 0.00 O ATOM 0 H SER A 12 6.716 4.780 3.072 1.00 0.00 H new ATOM 0 HA SER A 12 7.607 2.094 3.760 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.201 3.723 5.349 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.814 4.728 4.979 1.00 0.00 H new ATOM 0 HG SER A 12 6.638 3.726 7.076 1.00 0.00 H new ATOM 165 N VAL A 13 4.449 2.748 4.430 1.00 0.00 N ATOM 166 CA VAL A 13 3.149 2.050 4.635 1.00 0.00 C ATOM 167 C VAL A 13 2.953 0.976 3.562 1.00 0.00 C ATOM 168 O VAL A 13 2.611 -0.152 3.853 1.00 0.00 O ATOM 169 CB VAL A 13 2.086 3.141 4.501 1.00 0.00 C ATOM 170 CG1 VAL A 13 0.700 2.498 4.427 1.00 0.00 C ATOM 171 CG2 VAL A 13 2.152 4.066 5.719 1.00 0.00 C ATOM 0 H VAL A 13 4.419 3.762 4.535 1.00 0.00 H new ATOM 0 HA VAL A 13 3.097 1.549 5.601 1.00 0.00 H new ATOM 0 HB VAL A 13 2.268 3.717 3.594 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.057 3.276 4.332 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.652 1.836 3.562 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.517 1.923 5.335 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.395 4.845 5.626 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.969 3.488 6.625 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.139 4.524 5.775 1.00 0.00 H new ATOM 181 N TRP A 14 3.174 1.317 2.322 1.00 0.00 N ATOM 182 CA TRP A 14 3.005 0.316 1.230 1.00 0.00 C ATOM 183 C TRP A 14 3.877 -0.913 1.509 1.00 0.00 C ATOM 184 O TRP A 14 3.397 -2.028 1.567 1.00 0.00 O ATOM 185 CB TRP A 14 3.464 1.041 -0.039 1.00 0.00 C ATOM 186 CG TRP A 14 3.835 0.047 -1.094 1.00 0.00 C ATOM 187 CD1 TRP A 14 5.100 -0.212 -1.503 1.00 0.00 C ATOM 188 CD2 TRP A 14 2.966 -0.821 -1.877 1.00 0.00 C ATOM 189 NE1 TRP A 14 5.060 -1.183 -2.487 1.00 0.00 N ATOM 190 CE2 TRP A 14 3.768 -1.590 -2.752 1.00 0.00 C ATOM 191 CE3 TRP A 14 1.573 -1.014 -1.913 1.00 0.00 C ATOM 192 CZ2 TRP A 14 3.209 -2.517 -3.632 1.00 0.00 C ATOM 193 CZ3 TRP A 14 1.007 -1.946 -2.798 1.00 0.00 C ATOM 194 CH2 TRP A 14 1.823 -2.697 -3.655 1.00 0.00 C ATOM 0 H TRP A 14 3.465 2.246 2.017 1.00 0.00 H new ATOM 0 HA TRP A 14 1.979 -0.042 1.140 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.668 1.690 -0.404 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.318 1.679 0.186 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.993 0.262 -1.123 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.885 -1.553 -2.959 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.935 -0.442 -1.256 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 3.843 -3.092 -4.291 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.064 -2.085 -2.818 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.382 -3.414 -4.332 1.00 0.00 H new ATOM 205 N ALA A 15 5.156 -0.718 1.679 1.00 0.00 N ATOM 206 CA ALA A 15 6.058 -1.873 1.953 1.00 0.00 C ATOM 207 C ALA A 15 5.545 -2.674 3.154 1.00 0.00 C ATOM 208 O ALA A 15 5.837 -3.844 3.302 1.00 0.00 O ATOM 209 CB ALA A 15 7.419 -1.249 2.267 1.00 0.00 C ATOM 0 H ALA A 15 5.616 0.192 1.640 1.00 0.00 H new ATOM 0 HA ALA A 15 6.110 -2.563 1.111 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.140 -2.038 2.480 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.759 -0.668 1.410 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.328 -0.596 3.135 1.00 0.00 H new ATOM 215 N TYR A 16 4.786 -2.053 4.014 1.00 0.00 N ATOM 216 CA TYR A 16 4.258 -2.781 5.203 1.00 0.00 C ATOM 217 C TYR A 16 3.120 -3.719 4.791 1.00 0.00 C ATOM 218 O TYR A 16 2.997 -4.819 5.290 1.00 0.00 O ATOM 219 CB TYR A 16 3.742 -1.689 6.140 1.00 0.00 C ATOM 220 CG TYR A 16 4.002 -2.091 7.572 1.00 0.00 C ATOM 221 CD1 TYR A 16 5.308 -2.073 8.078 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.938 -2.484 8.394 1.00 0.00 C ATOM 223 CE1 TYR A 16 5.550 -2.446 9.405 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.181 -2.857 9.722 1.00 0.00 C ATOM 225 CZ TYR A 16 4.488 -2.839 10.228 1.00 0.00 C ATOM 226 OH TYR A 16 4.725 -3.208 11.535 1.00 0.00 O ATOM 0 H TYR A 16 4.508 -1.074 3.945 1.00 0.00 H new ATOM 0 HA TYR A 16 5.019 -3.399 5.678 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.237 -0.743 5.921 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.675 -1.534 5.982 1.00 0.00 H new ATOM 0 HD1 TYR A 16 6.128 -1.771 7.444 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.931 -2.499 8.004 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.557 -2.431 9.795 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.361 -3.159 10.357 1.00 0.00 H new ATOM 0 HH TYR A 16 3.879 -3.451 11.965 1.00 0.00 H new ATOM 236 N LEU A 17 2.287 -3.291 3.881 1.00 0.00 N ATOM 237 CA LEU A 17 1.159 -4.159 3.437 1.00 0.00 C ATOM 238 C LEU A 17 1.691 -5.288 2.544 1.00 0.00 C ATOM 239 O LEU A 17 1.100 -6.344 2.441 1.00 0.00 O ATOM 240 CB LEU A 17 0.213 -3.204 2.679 1.00 0.00 C ATOM 241 CG LEU A 17 -0.122 -3.742 1.283 1.00 0.00 C ATOM 242 CD1 LEU A 17 -0.952 -5.020 1.413 1.00 0.00 C ATOM 243 CD2 LEU A 17 -0.920 -2.691 0.510 1.00 0.00 C ATOM 0 H LEU A 17 2.339 -2.379 3.427 1.00 0.00 H new ATOM 0 HA LEU A 17 0.639 -4.652 4.259 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.706 -3.071 3.250 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.678 -2.222 2.591 1.00 0.00 H new ATOM 0 HG LEU A 17 0.802 -3.963 0.748 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.190 -5.402 0.420 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.383 -5.769 1.963 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.876 -4.801 1.948 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.159 -3.073 -0.483 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.843 -2.469 1.045 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.328 -1.781 0.416 1.00 0.00 H new ATOM 255 N VAL A 18 2.805 -5.070 1.904 1.00 0.00 N ATOM 256 CA VAL A 18 3.378 -6.126 1.021 1.00 0.00 C ATOM 257 C VAL A 18 4.249 -7.082 1.841 1.00 0.00 C ATOM 258 O VAL A 18 4.397 -8.241 1.510 1.00 0.00 O ATOM 259 CB VAL A 18 4.228 -5.371 0.000 1.00 0.00 C ATOM 260 CG1 VAL A 18 4.582 -6.302 -1.160 1.00 0.00 C ATOM 261 CG2 VAL A 18 3.438 -4.174 -0.533 1.00 0.00 C ATOM 0 H VAL A 18 3.345 -4.206 1.953 1.00 0.00 H new ATOM 0 HA VAL A 18 2.606 -6.728 0.542 1.00 0.00 H new ATOM 0 HB VAL A 18 5.143 -5.022 0.478 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.188 -5.762 -1.888 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.143 -7.157 -0.782 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.667 -6.652 -1.638 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.043 -3.634 -1.262 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.523 -4.525 -1.010 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.185 -3.509 0.292 1.00 0.00 H new ATOM 271 N ALA A 19 4.825 -6.604 2.911 1.00 0.00 N ATOM 272 CA ALA A 19 5.685 -7.487 3.752 1.00 0.00 C ATOM 273 C ALA A 19 4.813 -8.431 4.584 1.00 0.00 C ATOM 274 O ALA A 19 5.162 -9.572 4.813 1.00 0.00 O ATOM 275 CB ALA A 19 6.462 -6.533 4.660 1.00 0.00 C ATOM 0 H ALA A 19 4.738 -5.642 3.239 1.00 0.00 H new ATOM 0 HA ALA A 19 6.349 -8.111 3.154 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.120 -7.107 5.312 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.058 -5.854 4.050 1.00 0.00 H new ATOM 0 HB3 ALA A 19 5.763 -5.957 5.266 1.00 0.00 H new ATOM 281 N LEU A 20 3.681 -7.965 5.036 1.00 0.00 N ATOM 282 CA LEU A 20 2.789 -8.837 5.852 1.00 0.00 C ATOM 283 C LEU A 20 1.929 -9.716 4.938 1.00 0.00 C ATOM 284 O LEU A 20 1.705 -10.878 5.210 1.00 0.00 O ATOM 285 CB LEU A 20 1.910 -7.871 6.649 1.00 0.00 C ATOM 286 CG LEU A 20 2.267 -7.968 8.134 1.00 0.00 C ATOM 287 CD1 LEU A 20 1.462 -6.932 8.921 1.00 0.00 C ATOM 288 CD2 LEU A 20 1.932 -9.370 8.646 1.00 0.00 C ATOM 0 H LEU A 20 3.335 -7.019 4.876 1.00 0.00 H new ATOM 0 HA LEU A 20 3.350 -9.508 6.502 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.057 -6.851 6.294 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.857 -8.112 6.500 1.00 0.00 H new ATOM 0 HG LEU A 20 3.332 -7.776 8.266 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.716 -7.001 9.979 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.699 -5.933 8.555 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.397 -7.123 8.790 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.186 -9.441 9.704 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.867 -9.560 8.515 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.505 -10.109 8.085 1.00 0.00 H new ATOM 300 N VAL A 21 1.446 -9.169 3.855 1.00 0.00 N ATOM 301 CA VAL A 21 0.603 -9.976 2.925 1.00 0.00 C ATOM 302 C VAL A 21 1.488 -10.863 2.044 1.00 0.00 C ATOM 303 O VAL A 21 1.029 -11.816 1.446 1.00 0.00 O ATOM 304 CB VAL A 21 -0.144 -8.950 2.075 1.00 0.00 C ATOM 305 CG1 VAL A 21 -1.008 -9.675 1.042 1.00 0.00 C ATOM 306 CG2 VAL A 21 -1.038 -8.096 2.976 1.00 0.00 C ATOM 0 H VAL A 21 1.598 -8.200 3.574 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.080 -10.638 3.457 1.00 0.00 H new ATOM 0 HB VAL A 21 0.575 -8.310 1.563 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.541 -8.943 0.435 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.373 -10.285 0.400 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.727 -10.315 1.554 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.571 -7.364 2.370 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.757 -8.736 3.488 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.424 -7.579 3.713 1.00 0.00 H new ATOM 316 N GLY A 22 2.753 -10.556 1.958 1.00 0.00 N ATOM 317 CA GLY A 22 3.666 -11.381 1.117 1.00 0.00 C ATOM 318 C GLY A 22 3.917 -12.725 1.801 1.00 0.00 C ATOM 319 O GLY A 22 4.140 -13.729 1.155 1.00 0.00 O ATOM 0 H GLY A 22 3.194 -9.769 2.434 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.226 -11.539 0.132 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.610 -10.857 0.965 1.00 0.00 H new ATOM 323 N ALA A 23 3.883 -12.753 3.105 1.00 0.00 N ATOM 324 CA ALA A 23 4.121 -14.035 3.828 1.00 0.00 C ATOM 325 C ALA A 23 3.023 -15.046 3.487 1.00 0.00 C ATOM 326 O ALA A 23 3.227 -16.243 3.542 1.00 0.00 O ATOM 327 CB ALA A 23 4.070 -13.669 5.312 1.00 0.00 C ATOM 0 H ALA A 23 3.701 -11.945 3.701 1.00 0.00 H new ATOM 0 HA ALA A 23 5.071 -14.493 3.554 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.237 -14.563 5.913 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.844 -12.934 5.532 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.093 -13.249 5.550 1.00 0.00 H new ATOM 333 N ALA A 24 1.859 -14.574 3.132 1.00 0.00 N ATOM 334 CA ALA A 24 0.749 -15.508 2.786 1.00 0.00 C ATOM 335 C ALA A 24 1.091 -16.287 1.515 1.00 0.00 C ATOM 336 O ALA A 24 0.826 -17.467 1.405 1.00 0.00 O ATOM 337 CB ALA A 24 -0.467 -14.611 2.554 1.00 0.00 C ATOM 0 H ALA A 24 1.628 -13.583 3.067 1.00 0.00 H new ATOM 0 HA ALA A 24 0.569 -16.243 3.570 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.328 -15.226 2.294 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.683 -14.049 3.463 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.257 -13.917 1.740 1.00 0.00 H new ATOM 343 N ALA A 25 1.678 -15.633 0.549 1.00 0.00 N ATOM 344 CA ALA A 25 2.035 -16.334 -0.717 1.00 0.00 C ATOM 345 C ALA A 25 3.236 -17.258 -0.491 1.00 0.00 C ATOM 346 O ALA A 25 3.562 -18.082 -1.324 1.00 0.00 O ATOM 347 CB ALA A 25 2.395 -15.218 -1.698 1.00 0.00 C ATOM 0 H ALA A 25 1.925 -14.644 0.582 1.00 0.00 H new ATOM 0 HA ALA A 25 1.221 -16.957 -1.088 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.671 -15.653 -2.659 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.537 -14.559 -1.831 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.235 -14.645 -1.305 1.00 0.00 H new ATOM 353 N VAL A 26 3.896 -17.130 0.626 1.00 0.00 N ATOM 354 CA VAL A 26 5.074 -18.003 0.899 1.00 0.00 C ATOM 355 C VAL A 26 4.618 -19.335 1.502 1.00 0.00 C ATOM 356 O VAL A 26 5.348 -20.306 1.511 1.00 0.00 O ATOM 357 CB VAL A 26 5.923 -17.223 1.904 1.00 0.00 C ATOM 358 CG1 VAL A 26 6.965 -18.157 2.522 1.00 0.00 C ATOM 359 CG2 VAL A 26 6.633 -16.073 1.185 1.00 0.00 C ATOM 0 H VAL A 26 3.672 -16.460 1.362 1.00 0.00 H new ATOM 0 HA VAL A 26 5.631 -18.239 -0.008 1.00 0.00 H new ATOM 0 HB VAL A 26 5.282 -16.822 2.689 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.571 -17.603 3.239 1.00 0.00 H new ATOM 0 HG12 VAL A 26 6.461 -18.978 3.032 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.607 -18.557 1.737 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.239 -15.516 1.900 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.275 -16.475 0.401 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.892 -15.408 0.742 1.00 0.00 H new ATOM 369 N THR A 27 3.414 -19.389 2.001 1.00 0.00 N ATOM 370 CA THR A 27 2.910 -20.659 2.598 1.00 0.00 C ATOM 371 C THR A 27 2.025 -21.398 1.592 1.00 0.00 C ATOM 372 O THR A 27 1.632 -22.527 1.805 1.00 0.00 O ATOM 373 CB THR A 27 2.095 -20.229 3.819 1.00 0.00 C ATOM 374 OG1 THR A 27 1.797 -21.371 4.612 1.00 0.00 O ATOM 375 CG2 THR A 27 0.793 -19.570 3.362 1.00 0.00 C ATOM 0 H THR A 27 2.757 -18.609 2.021 1.00 0.00 H new ATOM 0 HA THR A 27 3.718 -21.338 2.869 1.00 0.00 H new ATOM 0 HB THR A 27 2.672 -19.516 4.408 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.276 -21.098 5.396 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.214 -19.265 4.234 1.00 0.00 H new ATOM 0 HG22 THR A 27 1.022 -18.695 2.754 1.00 0.00 H new ATOM 0 HG23 THR A 27 0.213 -20.280 2.772 1.00 0.00 H new