USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 133 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 : B 15 CYS SG : rot 180:sc= 0 USER MOD Single : B 19 THR OG1 : rot 97:sc= 1.24 USER MOD Single : B 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N ILE B 12 -6.423 12.352 -4.682 1.00 0.50 N ATOM 214 CA ILE B 12 -6.988 11.112 -5.206 1.00 0.53 C ATOM 215 C ILE B 12 -5.900 10.076 -5.531 1.00 0.54 C ATOM 216 O ILE B 12 -6.068 8.890 -5.252 1.00 0.53 O ATOM 217 CB ILE B 12 -7.867 11.384 -6.456 1.00 0.61 C ATOM 218 CG1 ILE B 12 -8.498 10.087 -6.973 1.00 0.66 C ATOM 219 CG2 ILE B 12 -7.068 12.067 -7.558 1.00 0.66 C ATOM 220 CD1 ILE B 12 -9.498 9.477 -6.014 1.00 0.70 C ATOM 0 HA ILE B 12 -7.618 10.694 -4.421 1.00 0.53 H new ATOM 0 HB ILE B 12 -8.667 12.060 -6.155 1.00 0.61 H new ATOM 0 HG12 ILE B 12 -8.993 10.287 -7.923 1.00 0.66 H new ATOM 0 HG13 ILE B 12 -7.708 9.362 -7.172 1.00 0.66 H new ATOM 0 HG21 ILE B 12 -7.713 12.243 -8.419 1.00 0.66 H new ATOM 0 HG22 ILE B 12 -6.683 13.019 -7.192 1.00 0.66 H new ATOM 0 HG23 ILE B 12 -6.235 11.428 -7.853 1.00 0.66 H new ATOM 0 HD11 ILE B 12 -9.904 8.562 -6.445 1.00 0.70 H new ATOM 0 HD12 ILE B 12 -9.003 9.245 -5.071 1.00 0.70 H new ATOM 0 HD13 ILE B 12 -10.308 10.184 -5.834 1.00 0.70 H new ATOM 232 N ILE B 13 -4.787 10.528 -6.114 1.00 0.58 N ATOM 233 CA ILE B 13 -3.681 9.634 -6.470 1.00 0.62 C ATOM 234 C ILE B 13 -3.173 8.840 -5.251 1.00 0.55 C ATOM 235 O ILE B 13 -3.265 7.611 -5.239 1.00 0.53 O ATOM 236 CB ILE B 13 -2.516 10.413 -7.125 1.00 0.71 C ATOM 237 CG1 ILE B 13 -3.000 11.112 -8.398 1.00 0.79 C ATOM 238 CG2 ILE B 13 -1.352 9.481 -7.430 1.00 0.76 C ATOM 239 CD1 ILE B 13 -1.952 11.991 -9.049 1.00 0.90 C ATOM 0 H ILE B 13 -4.627 11.507 -6.350 1.00 0.58 H new ATOM 0 HA ILE B 13 -4.072 8.922 -7.197 1.00 0.62 H new ATOM 0 HB ILE B 13 -2.166 11.171 -6.425 1.00 0.71 H new ATOM 0 HG12 ILE B 13 -3.324 10.358 -9.115 1.00 0.79 H new ATOM 0 HG13 ILE B 13 -3.873 11.720 -8.158 1.00 0.79 H new ATOM 0 HG21 ILE B 13 -0.543 10.048 -7.890 1.00 0.76 H new ATOM 0 HG22 ILE B 13 -0.997 9.028 -6.505 1.00 0.76 H new ATOM 0 HG23 ILE B 13 -1.682 8.699 -8.114 1.00 0.76 H new ATOM 0 HD11 ILE B 13 -2.369 12.452 -9.944 1.00 0.90 H new ATOM 0 HD12 ILE B 13 -1.644 12.769 -8.350 1.00 0.90 H new ATOM 0 HD13 ILE B 13 -1.088 11.386 -9.321 1.00 0.90 H new ATOM 251 N PRO B 14 -2.649 9.513 -4.194 1.00 0.52 N ATOM 252 CA PRO B 14 -2.167 8.824 -2.990 1.00 0.48 C ATOM 253 C PRO B 14 -3.246 7.927 -2.376 1.00 0.40 C ATOM 254 O PRO B 14 -2.962 6.809 -1.951 1.00 0.39 O ATOM 255 CB PRO B 14 -1.802 9.963 -2.026 1.00 0.49 C ATOM 256 CG PRO B 14 -2.441 11.184 -2.592 1.00 0.50 C ATOM 257 CD PRO B 14 -2.495 10.972 -4.075 1.00 0.54 C ATOM 0 HA PRO B 14 -1.328 8.164 -3.210 1.00 0.48 H new ATOM 0 HB2 PRO B 14 -2.169 9.758 -1.020 1.00 0.49 H new ATOM 0 HB3 PRO B 14 -0.721 10.084 -1.953 1.00 0.49 H new ATOM 0 HG2 PRO B 14 -3.441 11.327 -2.182 1.00 0.50 H new ATOM 0 HG3 PRO B 14 -1.865 12.076 -2.346 1.00 0.50 H new ATOM 0 HD2 PRO B 14 -3.331 11.505 -4.529 1.00 0.54 H new ATOM 0 HD3 PRO B 14 -1.588 11.324 -4.567 1.00 0.54 H new ATOM 265 N CYS B 15 -4.488 8.418 -2.357 1.00 0.38 N ATOM 266 CA CYS B 15 -5.615 7.651 -1.819 1.00 0.35 C ATOM 267 C CYS B 15 -5.798 6.339 -2.585 1.00 0.37 C ATOM 268 O CYS B 15 -5.927 5.275 -1.979 1.00 0.34 O ATOM 269 CB CYS B 15 -6.905 8.471 -1.881 1.00 0.40 C ATOM 270 SG CYS B 15 -8.362 7.609 -1.242 1.00 0.48 S ATOM 0 H CYS B 15 -4.739 9.342 -2.708 1.00 0.38 H new ATOM 0 HA CYS B 15 -5.393 7.419 -0.777 1.00 0.35 H new ATOM 0 HB2 CYS B 15 -6.764 9.392 -1.316 1.00 0.40 H new ATOM 0 HB3 CYS B 15 -7.091 8.758 -2.916 1.00 0.40 H new ATOM 0 HG CYS B 15 -9.401 8.385 -1.335 1.00 0.48 H new ATOM 276 N VAL B 16 -5.785 6.419 -3.916 1.00 0.44 N ATOM 277 CA VAL B 16 -5.924 5.252 -4.757 1.00 0.49 C ATOM 278 C VAL B 16 -4.744 4.292 -4.560 1.00 0.47 C ATOM 279 O VAL B 16 -4.938 3.090 -4.383 1.00 0.46 O ATOM 280 CB VAL B 16 -6.025 5.686 -6.231 1.00 0.60 C ATOM 281 CG1 VAL B 16 -5.753 4.529 -7.154 1.00 0.71 C ATOM 282 CG2 VAL B 16 -7.394 6.282 -6.516 1.00 0.64 C ATOM 0 H VAL B 16 -5.678 7.294 -4.429 1.00 0.44 H new ATOM 0 HA VAL B 16 -6.835 4.724 -4.476 1.00 0.49 H new ATOM 0 HB VAL B 16 -5.267 6.449 -6.412 1.00 0.60 H new ATOM 0 HG11 VAL B 16 -5.831 4.863 -8.189 1.00 0.71 H new ATOM 0 HG12 VAL B 16 -4.749 4.146 -6.971 1.00 0.71 H new ATOM 0 HG13 VAL B 16 -6.482 3.739 -6.972 1.00 0.71 H new ATOM 0 HG21 VAL B 16 -7.449 6.584 -7.562 1.00 0.64 H new ATOM 0 HG22 VAL B 16 -8.164 5.538 -6.312 1.00 0.64 H new ATOM 0 HG23 VAL B 16 -7.552 7.152 -5.879 1.00 0.64 H new ATOM 292 N LEU B 17 -3.526 4.837 -4.571 1.00 0.49 N ATOM 293 CA LEU B 17 -2.321 4.031 -4.375 1.00 0.51 C ATOM 294 C LEU B 17 -2.351 3.314 -3.024 1.00 0.42 C ATOM 295 O LEU B 17 -2.161 2.100 -2.958 1.00 0.44 O ATOM 296 CB LEU B 17 -1.068 4.904 -4.480 1.00 0.59 C ATOM 297 CG LEU B 17 -0.473 5.043 -5.887 1.00 0.72 C ATOM 298 CD1 LEU B 17 -1.507 5.563 -6.875 1.00 0.75 C ATOM 299 CD2 LEU B 17 0.737 5.961 -5.855 1.00 0.81 C ATOM 0 H LEU B 17 -3.349 5.831 -4.713 1.00 0.49 H new ATOM 0 HA LEU B 17 -2.292 3.277 -5.161 1.00 0.51 H new ATOM 0 HB2 LEU B 17 -1.308 5.899 -4.107 1.00 0.59 H new ATOM 0 HB3 LEU B 17 -0.304 4.492 -3.821 1.00 0.59 H new ATOM 0 HG LEU B 17 -0.160 4.054 -6.221 1.00 0.72 H new ATOM 0 HD11 LEU B 17 -1.055 5.651 -7.863 1.00 0.75 H new ATOM 0 HD12 LEU B 17 -2.347 4.870 -6.921 1.00 0.75 H new ATOM 0 HD13 LEU B 17 -1.861 6.541 -6.550 1.00 0.75 H new ATOM 0 HD21 LEU B 17 1.151 6.052 -6.859 1.00 0.81 H new ATOM 0 HD22 LEU B 17 0.438 6.945 -5.495 1.00 0.81 H new ATOM 0 HD23 LEU B 17 1.492 5.545 -5.188 1.00 0.81 H new ATOM 311 N ILE B 18 -2.619 4.062 -1.951 1.00 0.37 N ATOM 312 CA ILE B 18 -2.696 3.480 -0.611 1.00 0.35 C ATOM 313 C ILE B 18 -3.791 2.412 -0.547 1.00 0.30 C ATOM 314 O ILE B 18 -3.572 1.321 -0.018 1.00 0.32 O ATOM 315 CB ILE B 18 -2.947 4.558 0.463 1.00 0.36 C ATOM 316 CG1 ILE B 18 -1.726 5.473 0.562 1.00 0.44 C ATOM 317 CG2 ILE B 18 -3.251 3.919 1.815 1.00 0.42 C ATOM 318 CD1 ILE B 18 -1.878 6.578 1.578 1.00 0.49 C ATOM 0 H ILE B 18 -2.786 5.068 -1.984 1.00 0.37 H new ATOM 0 HA ILE B 18 -1.733 3.014 -0.404 1.00 0.35 H new ATOM 0 HB ILE B 18 -3.815 5.150 0.173 1.00 0.36 H new ATOM 0 HG12 ILE B 18 -0.853 4.873 0.819 1.00 0.44 H new ATOM 0 HG13 ILE B 18 -1.533 5.914 -0.416 1.00 0.44 H new ATOM 0 HG21 ILE B 18 -3.424 4.700 2.556 1.00 0.42 H new ATOM 0 HG22 ILE B 18 -4.141 3.295 1.731 1.00 0.42 H new ATOM 0 HG23 ILE B 18 -2.405 3.305 2.126 1.00 0.42 H new ATOM 0 HD11 ILE B 18 -0.973 7.186 1.592 1.00 0.49 H new ATOM 0 HD12 ILE B 18 -2.731 7.202 1.312 1.00 0.49 H new ATOM 0 HD13 ILE B 18 -2.040 6.145 2.565 1.00 0.49 H new ATOM 330 N THR B 19 -4.957 2.721 -1.118 1.00 0.29 N ATOM 331 CA THR B 19 -6.070 1.768 -1.146 1.00 0.34 C ATOM 332 C THR B 19 -5.666 0.501 -1.901 1.00 0.35 C ATOM 333 O THR B 19 -5.906 -0.614 -1.437 1.00 0.36 O ATOM 334 CB THR B 19 -7.327 2.371 -1.812 1.00 0.42 C ATOM 335 OG1 THR B 19 -7.695 3.595 -1.160 1.00 0.42 O ATOM 336 CG2 THR B 19 -8.498 1.400 -1.754 1.00 0.53 C ATOM 0 H THR B 19 -5.155 3.617 -1.564 1.00 0.29 H new ATOM 0 HA THR B 19 -6.310 1.526 -0.111 1.00 0.34 H new ATOM 0 HB THR B 19 -7.087 2.569 -2.857 1.00 0.42 H new ATOM 0 HG1 THR B 19 -7.334 4.355 -1.663 1.00 0.42 H new ATOM 0 HG21 THR B 19 -9.369 1.851 -2.230 1.00 0.53 H new ATOM 0 HG22 THR B 19 -8.234 0.480 -2.277 1.00 0.53 H new ATOM 0 HG23 THR B 19 -8.731 1.172 -0.714 1.00 0.53 H new ATOM 344 N SER B 20 -5.030 0.686 -3.061 1.00 0.38 N ATOM 345 CA SER B 20 -4.567 -0.437 -3.880 1.00 0.44 C ATOM 346 C SER B 20 -3.594 -1.318 -3.099 1.00 0.40 C ATOM 347 O SER B 20 -3.772 -2.534 -3.033 1.00 0.41 O ATOM 348 CB SER B 20 -3.894 0.068 -5.159 1.00 0.55 C ATOM 349 OG SER B 20 -3.400 -1.007 -5.944 1.00 0.63 O ATOM 0 H SER B 20 -4.824 1.604 -3.454 1.00 0.38 H new ATOM 0 HA SER B 20 -5.439 -1.033 -4.149 1.00 0.44 H new ATOM 0 HB2 SER B 20 -4.608 0.649 -5.743 1.00 0.55 H new ATOM 0 HB3 SER B 20 -3.074 0.738 -4.900 1.00 0.55 H new ATOM 0 HG SER B 20 -2.977 -0.653 -6.754 1.00 0.63 H new ATOM 355 N LEU B 21 -2.576 -0.700 -2.494 1.00 0.41 N ATOM 356 CA LEU B 21 -1.594 -1.438 -1.705 1.00 0.44 C ATOM 357 C LEU B 21 -2.269 -2.167 -0.542 1.00 0.39 C ATOM 358 O LEU B 21 -2.003 -3.351 -0.299 1.00 0.43 O ATOM 359 CB LEU B 21 -0.528 -0.484 -1.173 1.00 0.52 C ATOM 360 CG LEU B 21 0.133 0.391 -2.235 1.00 0.60 C ATOM 361 CD1 LEU B 21 1.145 1.326 -1.600 1.00 0.70 C ATOM 362 CD2 LEU B 21 0.784 -0.469 -3.307 1.00 0.70 C ATOM 0 H LEU B 21 -2.413 0.306 -2.537 1.00 0.41 H new ATOM 0 HA LEU B 21 -1.123 -2.180 -2.350 1.00 0.44 H new ATOM 0 HB2 LEU B 21 -0.981 0.161 -0.420 1.00 0.52 H new ATOM 0 HB3 LEU B 21 0.244 -1.067 -0.670 1.00 0.52 H new ATOM 0 HG LEU B 21 -0.637 0.998 -2.711 1.00 0.60 H new ATOM 0 HD11 LEU B 21 1.606 1.942 -2.372 1.00 0.70 H new ATOM 0 HD12 LEU B 21 0.643 1.968 -0.876 1.00 0.70 H new ATOM 0 HD13 LEU B 21 1.914 0.741 -1.095 1.00 0.70 H new ATOM 0 HD21 LEU B 21 1.250 0.173 -4.055 1.00 0.70 H new ATOM 0 HD22 LEU B 21 1.543 -1.106 -2.852 1.00 0.70 H new ATOM 0 HD23 LEU B 21 0.027 -1.091 -3.784 1.00 0.70 H new ATOM 374 N ALA B 22 -3.159 -1.463 0.164 1.00 0.35 N ATOM 375 CA ALA B 22 -3.875 -2.063 1.284 1.00 0.37 C ATOM 376 C ALA B 22 -4.656 -3.285 0.832 1.00 0.36 C ATOM 377 O ALA B 22 -4.419 -4.367 1.325 1.00 0.40 O ATOM 378 CB ALA B 22 -4.806 -1.065 1.954 1.00 0.40 C ATOM 0 H ALA B 22 -3.396 -0.488 -0.020 1.00 0.35 H new ATOM 0 HA ALA B 22 -3.130 -2.372 2.017 1.00 0.37 H new ATOM 0 HB1 ALA B 22 -5.322 -1.549 2.784 1.00 0.40 H new ATOM 0 HB2 ALA B 22 -4.226 -0.222 2.329 1.00 0.40 H new ATOM 0 HB3 ALA B 22 -5.538 -0.708 1.230 1.00 0.40 H new ATOM 384 N ILE B 23 -5.559 -3.113 -0.128 1.00 0.34 N ATOM 385 CA ILE B 23 -6.349 -4.238 -0.652 1.00 0.38 C ATOM 386 C ILE B 23 -5.435 -5.366 -1.144 1.00 0.36 C ATOM 387 O ILE B 23 -5.718 -6.539 -0.916 1.00 0.40 O ATOM 388 CB ILE B 23 -7.284 -3.787 -1.800 1.00 0.43 C ATOM 389 CG1 ILE B 23 -8.221 -2.670 -1.325 1.00 0.48 C ATOM 390 CG2 ILE B 23 -8.090 -4.960 -2.341 1.00 0.52 C ATOM 391 CD1 ILE B 23 -9.084 -3.051 -0.140 1.00 0.56 C ATOM 0 H ILE B 23 -5.766 -2.213 -0.561 1.00 0.34 H new ATOM 0 HA ILE B 23 -6.963 -4.610 0.168 1.00 0.38 H new ATOM 0 HB ILE B 23 -6.662 -3.400 -2.607 1.00 0.43 H new ATOM 0 HG12 ILE B 23 -7.624 -1.797 -1.061 1.00 0.48 H new ATOM 0 HG13 ILE B 23 -8.867 -2.376 -2.152 1.00 0.48 H new ATOM 0 HG21 ILE B 23 -8.739 -4.615 -3.146 1.00 0.52 H new ATOM 0 HG22 ILE B 23 -7.411 -5.723 -2.723 1.00 0.52 H new ATOM 0 HG23 ILE B 23 -8.698 -5.383 -1.541 1.00 0.52 H new ATOM 0 HD11 ILE B 23 -9.718 -2.208 0.135 1.00 0.56 H new ATOM 0 HD12 ILE B 23 -9.709 -3.904 -0.404 1.00 0.56 H new ATOM 0 HD13 ILE B 23 -8.447 -3.316 0.704 1.00 0.56 H new ATOM 403 N LEU B 24 -4.325 -5.008 -1.791 1.00 0.36 N ATOM 404 CA LEU B 24 -3.369 -6.006 -2.272 1.00 0.41 C ATOM 405 C LEU B 24 -2.863 -6.870 -1.109 1.00 0.41 C ATOM 406 O LEU B 24 -2.817 -8.094 -1.205 1.00 0.43 O ATOM 407 CB LEU B 24 -2.190 -5.319 -2.968 1.00 0.48 C ATOM 408 CG LEU B 24 -1.143 -6.260 -3.566 1.00 0.59 C ATOM 409 CD1 LEU B 24 -1.743 -7.085 -4.694 1.00 0.66 C ATOM 410 CD2 LEU B 24 0.056 -5.468 -4.063 1.00 0.71 C ATOM 0 H LEU B 24 -4.067 -4.042 -1.993 1.00 0.36 H new ATOM 0 HA LEU B 24 -3.876 -6.651 -2.990 1.00 0.41 H new ATOM 0 HB2 LEU B 24 -2.580 -4.684 -3.763 1.00 0.48 H new ATOM 0 HB3 LEU B 24 -1.697 -4.664 -2.249 1.00 0.48 H new ATOM 0 HG LEU B 24 -0.808 -6.944 -2.786 1.00 0.59 H new ATOM 0 HD11 LEU B 24 -0.981 -7.747 -5.105 1.00 0.66 H new ATOM 0 HD12 LEU B 24 -2.572 -7.680 -4.309 1.00 0.66 H new ATOM 0 HD13 LEU B 24 -2.107 -6.420 -5.477 1.00 0.66 H new ATOM 0 HD21 LEU B 24 0.793 -6.151 -4.486 1.00 0.71 H new ATOM 0 HD22 LEU B 24 -0.266 -4.762 -4.829 1.00 0.71 H new ATOM 0 HD23 LEU B 24 0.502 -4.923 -3.231 1.00 0.71 H new ATOM 422 N VAL B 25 -2.502 -6.220 -0.004 1.00 0.43 N ATOM 423 CA VAL B 25 -2.020 -6.927 1.189 1.00 0.50 C ATOM 424 C VAL B 25 -3.181 -7.530 1.999 1.00 0.50 C ATOM 425 O VAL B 25 -3.134 -8.682 2.429 1.00 0.56 O ATOM 426 CB VAL B 25 -1.222 -5.965 2.099 1.00 0.58 C ATOM 427 CG1 VAL B 25 -0.865 -6.621 3.426 1.00 0.67 C ATOM 428 CG2 VAL B 25 0.030 -5.479 1.389 1.00 0.64 C ATOM 0 H VAL B 25 -2.533 -5.205 0.093 1.00 0.43 H new ATOM 0 HA VAL B 25 -1.376 -7.736 0.845 1.00 0.50 H new ATOM 0 HB VAL B 25 -1.857 -5.106 2.315 1.00 0.58 H new ATOM 0 HG11 VAL B 25 -0.305 -5.917 4.041 1.00 0.67 H new ATOM 0 HG12 VAL B 25 -1.778 -6.910 3.946 1.00 0.67 H new ATOM 0 HG13 VAL B 25 -0.256 -7.506 3.242 1.00 0.67 H new ATOM 0 HG21 VAL B 25 0.580 -4.803 2.043 1.00 0.64 H new ATOM 0 HG22 VAL B 25 0.660 -6.332 1.137 1.00 0.64 H new ATOM 0 HG23 VAL B 25 -0.250 -4.953 0.477 1.00 0.64 H new ATOM 438 N PHE B 26 -4.202 -6.712 2.208 1.00 0.48 N ATOM 439 CA PHE B 26 -5.401 -7.067 2.972 1.00 0.54 C ATOM 440 C PHE B 26 -6.183 -8.232 2.359 1.00 0.53 C ATOM 441 O PHE B 26 -6.488 -9.210 3.037 1.00 0.60 O ATOM 442 CB PHE B 26 -6.303 -5.826 3.058 1.00 0.55 C ATOM 443 CG PHE B 26 -5.849 -4.802 4.069 1.00 0.61 C ATOM 444 CD1 PHE B 26 -4.504 -4.663 4.387 1.00 0.65 C ATOM 445 CD2 PHE B 26 -6.767 -3.976 4.697 1.00 0.73 C ATOM 446 CE1 PHE B 26 -4.086 -3.726 5.309 1.00 0.71 C ATOM 447 CE2 PHE B 26 -6.352 -3.035 5.621 1.00 0.81 C ATOM 448 CZ PHE B 26 -5.011 -2.911 5.928 1.00 0.76 C ATOM 0 H PHE B 26 -4.226 -5.759 1.845 1.00 0.48 H new ATOM 0 HA PHE B 26 -5.082 -7.397 3.961 1.00 0.54 H new ATOM 0 HB2 PHE B 26 -6.349 -5.355 2.076 1.00 0.55 H new ATOM 0 HB3 PHE B 26 -7.316 -6.143 3.308 1.00 0.55 H new ATOM 0 HD1 PHE B 26 -3.775 -5.298 3.905 1.00 0.65 H new ATOM 0 HD2 PHE B 26 -7.817 -4.068 4.462 1.00 0.73 H new ATOM 0 HE1 PHE B 26 -3.037 -3.631 5.546 1.00 0.71 H new ATOM 0 HE2 PHE B 26 -7.077 -2.396 6.103 1.00 0.81 H new ATOM 0 HZ PHE B 26 -4.687 -2.177 6.651 1.00 0.76 H new