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 57:sc= 1.19 USER MOD Single : B 20 SER OG : rot 62:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 213 N ILE B 12 -6.245 12.297 -4.267 1.00 0.41 N ATOM 214 CA ILE B 12 -6.896 11.241 -5.042 1.00 0.42 C ATOM 215 C ILE B 12 -5.883 10.164 -5.445 1.00 0.42 C ATOM 216 O ILE B 12 -6.080 8.988 -5.146 1.00 0.42 O ATOM 217 CB ILE B 12 -7.628 11.805 -6.290 1.00 0.50 C ATOM 218 CG1 ILE B 12 -8.223 10.670 -7.130 1.00 0.57 C ATOM 219 CG2 ILE B 12 -6.706 12.674 -7.136 1.00 0.55 C ATOM 220 CD1 ILE B 12 -9.335 9.914 -6.432 1.00 0.62 C ATOM 0 HA ILE B 12 -7.652 10.786 -4.403 1.00 0.42 H new ATOM 0 HB ILE B 12 -8.443 12.436 -5.935 1.00 0.50 H new ATOM 0 HG12 ILE B 12 -8.606 11.083 -8.063 1.00 0.57 H new ATOM 0 HG13 ILE B 12 -7.430 9.970 -7.393 1.00 0.57 H new ATOM 0 HG21 ILE B 12 -7.253 13.051 -8.000 1.00 0.55 H new ATOM 0 HG22 ILE B 12 -6.348 13.513 -6.539 1.00 0.55 H new ATOM 0 HG23 ILE B 12 -5.857 12.081 -7.475 1.00 0.55 H new ATOM 0 HD11 ILE B 12 -9.707 9.126 -7.087 1.00 0.62 H new ATOM 0 HD12 ILE B 12 -8.952 9.471 -5.513 1.00 0.62 H new ATOM 0 HD13 ILE B 12 -10.147 10.600 -6.193 1.00 0.62 H new ATOM 232 N ILE B 13 -4.784 10.574 -6.083 1.00 0.45 N ATOM 233 CA ILE B 13 -3.726 9.640 -6.482 1.00 0.49 C ATOM 234 C ILE B 13 -3.204 8.858 -5.262 1.00 0.45 C ATOM 235 O ILE B 13 -3.233 7.622 -5.254 1.00 0.45 O ATOM 236 CB ILE B 13 -2.559 10.380 -7.175 1.00 0.57 C ATOM 237 CG1 ILE B 13 -3.045 11.043 -8.466 1.00 0.65 C ATOM 238 CG2 ILE B 13 -1.412 9.424 -7.461 1.00 0.63 C ATOM 239 CD1 ILE B 13 -1.992 11.886 -9.153 1.00 0.76 C ATOM 0 H ILE B 13 -4.603 11.546 -6.335 1.00 0.45 H new ATOM 0 HA ILE B 13 -4.157 8.937 -7.195 1.00 0.49 H new ATOM 0 HB ILE B 13 -2.193 11.156 -6.503 1.00 0.57 H new ATOM 0 HG12 ILE B 13 -3.385 10.270 -9.155 1.00 0.65 H new ATOM 0 HG13 ILE B 13 -3.908 11.669 -8.239 1.00 0.65 H new ATOM 0 HG21 ILE B 13 -0.601 9.965 -7.949 1.00 0.63 H new ATOM 0 HG22 ILE B 13 -1.052 8.997 -6.525 1.00 0.63 H new ATOM 0 HG23 ILE B 13 -1.760 8.624 -8.115 1.00 0.63 H new ATOM 0 HD11 ILE B 13 -2.410 12.323 -10.060 1.00 0.76 H new ATOM 0 HD12 ILE B 13 -1.669 12.682 -8.482 1.00 0.76 H new ATOM 0 HD13 ILE B 13 -1.138 11.261 -9.412 1.00 0.76 H new ATOM 251 N PRO B 14 -2.753 9.566 -4.192 1.00 0.43 N ATOM 252 CA PRO B 14 -2.270 8.927 -2.957 1.00 0.42 C ATOM 253 C PRO B 14 -3.310 7.959 -2.385 1.00 0.37 C ATOM 254 O PRO B 14 -2.989 6.836 -2.008 1.00 0.37 O ATOM 255 CB PRO B 14 -2.063 10.113 -1.996 1.00 0.43 C ATOM 256 CG PRO B 14 -2.842 11.231 -2.605 1.00 0.41 C ATOM 257 CD PRO B 14 -2.698 11.031 -4.078 1.00 0.45 C ATOM 0 HA PRO B 14 -1.369 8.336 -3.121 1.00 0.42 H new ATOM 0 HB2 PRO B 14 -2.423 9.879 -0.994 1.00 0.43 H new ATOM 0 HB3 PRO B 14 -1.008 10.369 -1.904 1.00 0.43 H new ATOM 0 HG2 PRO B 14 -3.888 11.197 -2.301 1.00 0.41 H new ATOM 0 HG3 PRO B 14 -2.451 12.201 -2.296 1.00 0.41 H new ATOM 0 HD2 PRO B 14 -3.500 11.514 -4.636 1.00 0.45 H new ATOM 0 HD3 PRO B 14 -1.759 11.435 -4.455 1.00 0.45 H new ATOM 265 N CYS B 15 -4.566 8.404 -2.353 1.00 0.37 N ATOM 266 CA CYS B 15 -5.665 7.582 -1.852 1.00 0.36 C ATOM 267 C CYS B 15 -5.805 6.301 -2.674 1.00 0.37 C ATOM 268 O CYS B 15 -5.980 5.216 -2.120 1.00 0.37 O ATOM 269 CB CYS B 15 -6.978 8.371 -1.888 1.00 0.40 C ATOM 270 SG CYS B 15 -8.391 7.499 -1.169 1.00 0.47 S ATOM 0 H CYS B 15 -4.847 9.332 -2.669 1.00 0.37 H new ATOM 0 HA CYS B 15 -5.441 7.309 -0.821 1.00 0.36 H new ATOM 0 HB2 CYS B 15 -6.838 9.312 -1.356 1.00 0.40 H new ATOM 0 HB3 CYS B 15 -7.209 8.622 -2.923 1.00 0.40 H new ATOM 0 HG CYS B 15 -9.449 8.250 -1.246 1.00 0.47 H new ATOM 276 N VAL B 16 -5.716 6.433 -3.997 1.00 0.39 N ATOM 277 CA VAL B 16 -5.818 5.310 -4.899 1.00 0.42 C ATOM 278 C VAL B 16 -4.680 4.299 -4.693 1.00 0.41 C ATOM 279 O VAL B 16 -4.931 3.095 -4.575 1.00 0.41 O ATOM 280 CB VAL B 16 -5.826 5.819 -6.352 1.00 0.48 C ATOM 281 CG1 VAL B 16 -5.534 4.702 -7.319 1.00 0.55 C ATOM 282 CG2 VAL B 16 -7.163 6.469 -6.681 1.00 0.53 C ATOM 0 H VAL B 16 -5.571 7.328 -4.464 1.00 0.39 H new ATOM 0 HA VAL B 16 -6.751 4.789 -4.685 1.00 0.42 H new ATOM 0 HB VAL B 16 -5.039 6.567 -6.451 1.00 0.48 H new ATOM 0 HG11 VAL B 16 -5.546 5.090 -8.338 1.00 0.55 H new ATOM 0 HG12 VAL B 16 -4.552 4.281 -7.103 1.00 0.55 H new ATOM 0 HG13 VAL B 16 -6.292 3.925 -7.218 1.00 0.55 H new ATOM 0 HG21 VAL B 16 -7.151 6.823 -7.712 1.00 0.53 H new ATOM 0 HG22 VAL B 16 -7.963 5.739 -6.557 1.00 0.53 H new ATOM 0 HG23 VAL B 16 -7.333 7.311 -6.010 1.00 0.53 H new ATOM 292 N LEU B 17 -3.431 4.775 -4.641 1.00 0.41 N ATOM 293 CA LEU B 17 -2.301 3.868 -4.443 1.00 0.41 C ATOM 294 C LEU B 17 -2.336 3.226 -3.050 1.00 0.38 C ATOM 295 O LEU B 17 -2.135 2.019 -2.921 1.00 0.38 O ATOM 296 CB LEU B 17 -0.965 4.578 -4.715 1.00 0.46 C ATOM 297 CG LEU B 17 -0.756 5.918 -4.011 1.00 0.48 C ATOM 298 CD1 LEU B 17 0.009 5.733 -2.712 1.00 0.52 C ATOM 299 CD2 LEU B 17 -0.031 6.885 -4.931 1.00 0.55 C ATOM 0 H LEU B 17 -3.182 5.760 -4.731 1.00 0.41 H new ATOM 0 HA LEU B 17 -2.391 3.060 -5.169 1.00 0.41 H new ATOM 0 HB2 LEU B 17 -0.156 3.908 -4.424 1.00 0.46 H new ATOM 0 HB3 LEU B 17 -0.875 4.738 -5.789 1.00 0.46 H new ATOM 0 HG LEU B 17 -1.732 6.337 -3.767 1.00 0.48 H new ATOM 0 HD11 LEU B 17 0.145 6.701 -2.229 1.00 0.52 H new ATOM 0 HD12 LEU B 17 -0.552 5.073 -2.050 1.00 0.52 H new ATOM 0 HD13 LEU B 17 0.983 5.292 -2.923 1.00 0.52 H new ATOM 0 HD21 LEU B 17 0.112 7.836 -4.419 1.00 0.55 H new ATOM 0 HD22 LEU B 17 0.939 6.470 -5.204 1.00 0.55 H new ATOM 0 HD23 LEU B 17 -0.624 7.044 -5.832 1.00 0.55 H new ATOM 311 N ILE B 18 -2.627 4.020 -2.012 1.00 0.36 N ATOM 312 CA ILE B 18 -2.718 3.492 -0.652 1.00 0.36 C ATOM 313 C ILE B 18 -3.814 2.428 -0.562 1.00 0.34 C ATOM 314 O ILE B 18 -3.603 1.356 0.004 1.00 0.36 O ATOM 315 CB ILE B 18 -2.995 4.615 0.372 1.00 0.39 C ATOM 316 CG1 ILE B 18 -1.803 5.574 0.438 1.00 0.45 C ATOM 317 CG2 ILE B 18 -3.299 4.040 1.752 1.00 0.45 C ATOM 318 CD1 ILE B 18 -0.539 4.950 0.998 1.00 0.52 C ATOM 0 H ILE B 18 -2.802 5.022 -2.090 1.00 0.36 H new ATOM 0 HA ILE B 18 -1.756 3.039 -0.411 1.00 0.36 H new ATOM 0 HB ILE B 18 -3.874 5.169 0.042 1.00 0.39 H new ATOM 0 HG12 ILE B 18 -1.597 5.950 -0.564 1.00 0.45 H new ATOM 0 HG13 ILE B 18 -2.074 6.433 1.052 1.00 0.45 H new ATOM 0 HG21 ILE B 18 -3.490 4.854 2.451 1.00 0.45 H new ATOM 0 HG22 ILE B 18 -4.178 3.399 1.693 1.00 0.45 H new ATOM 0 HG23 ILE B 18 -2.446 3.456 2.099 1.00 0.45 H new ATOM 0 HD11 ILE B 18 0.258 5.693 1.012 1.00 0.52 H new ATOM 0 HD12 ILE B 18 -0.725 4.599 2.013 1.00 0.52 H new ATOM 0 HD13 ILE B 18 -0.240 4.109 0.372 1.00 0.52 H new ATOM 330 N THR B 19 -4.977 2.719 -1.151 1.00 0.34 N ATOM 331 CA THR B 19 -6.091 1.769 -1.156 1.00 0.36 C ATOM 332 C THR B 19 -5.702 0.496 -1.908 1.00 0.35 C ATOM 333 O THR B 19 -5.940 -0.613 -1.432 1.00 0.38 O ATOM 334 CB THR B 19 -7.360 2.367 -1.805 1.00 0.40 C ATOM 335 OG1 THR B 19 -7.712 3.596 -1.159 1.00 0.41 O ATOM 336 CG2 THR B 19 -8.530 1.396 -1.714 1.00 0.46 C ATOM 0 H THR B 19 -5.171 3.600 -1.628 1.00 0.34 H new ATOM 0 HA THR B 19 -6.314 1.536 -0.115 1.00 0.36 H new ATOM 0 HB THR B 19 -7.142 2.555 -2.856 1.00 0.40 H new ATOM 0 HG1 THR B 19 -6.955 4.217 -1.202 1.00 0.41 H new ATOM 0 HG21 THR B 19 -9.410 1.842 -2.178 1.00 0.46 H new ATOM 0 HG22 THR B 19 -8.276 0.471 -2.232 1.00 0.46 H new ATOM 0 HG23 THR B 19 -8.742 1.179 -0.667 1.00 0.46 H new ATOM 344 N SER B 20 -5.083 0.669 -3.080 1.00 0.35 N ATOM 345 CA SER B 20 -4.643 -0.466 -3.895 1.00 0.37 C ATOM 346 C SER B 20 -3.665 -1.345 -3.121 1.00 0.34 C ATOM 347 O SER B 20 -3.870 -2.552 -3.004 1.00 0.34 O ATOM 348 CB SER B 20 -3.983 0.020 -5.189 1.00 0.42 C ATOM 349 OG SER B 20 -4.877 0.811 -5.954 1.00 0.48 O ATOM 0 H SER B 20 -4.876 1.582 -3.484 1.00 0.35 H new ATOM 0 HA SER B 20 -5.525 -1.056 -4.145 1.00 0.37 H new ATOM 0 HB2 SER B 20 -3.092 0.601 -4.950 1.00 0.42 H new ATOM 0 HB3 SER B 20 -3.656 -0.837 -5.778 1.00 0.42 H new ATOM 0 HG SER B 20 -5.127 1.609 -5.443 1.00 0.48 H new ATOM 355 N LEU B 21 -2.614 -0.733 -2.571 1.00 0.35 N ATOM 356 CA LEU B 21 -1.626 -1.472 -1.787 1.00 0.36 C ATOM 357 C LEU B 21 -2.290 -2.167 -0.599 1.00 0.34 C ATOM 358 O LEU B 21 -2.021 -3.344 -0.330 1.00 0.34 O ATOM 359 CB LEU B 21 -0.505 -0.545 -1.304 1.00 0.43 C ATOM 360 CG LEU B 21 0.695 -0.414 -2.252 1.00 0.50 C ATOM 361 CD1 LEU B 21 1.324 -1.776 -2.499 1.00 0.55 C ATOM 362 CD2 LEU B 21 0.285 0.230 -3.568 1.00 0.54 C ATOM 0 H LEU B 21 -2.427 0.266 -2.654 1.00 0.35 H new ATOM 0 HA LEU B 21 -1.186 -2.233 -2.432 1.00 0.36 H new ATOM 0 HB2 LEU B 21 -0.924 0.447 -1.136 1.00 0.43 H new ATOM 0 HB3 LEU B 21 -0.147 -0.907 -0.340 1.00 0.43 H new ATOM 0 HG LEU B 21 1.433 0.232 -1.777 1.00 0.50 H new ATOM 0 HD11 LEU B 21 2.174 -1.668 -3.173 1.00 0.55 H new ATOM 0 HD12 LEU B 21 1.663 -2.197 -1.553 1.00 0.55 H new ATOM 0 HD13 LEU B 21 0.587 -2.441 -2.949 1.00 0.55 H new ATOM 0 HD21 LEU B 21 1.155 0.310 -4.220 1.00 0.54 H new ATOM 0 HD22 LEU B 21 -0.476 -0.383 -4.051 1.00 0.54 H new ATOM 0 HD23 LEU B 21 -0.118 1.224 -3.376 1.00 0.54 H new ATOM 374 N ALA B 22 -3.179 -1.449 0.096 1.00 0.35 N ATOM 375 CA ALA B 22 -3.888 -2.030 1.230 1.00 0.37 C ATOM 376 C ALA B 22 -4.663 -3.262 0.797 1.00 0.33 C ATOM 377 O ALA B 22 -4.445 -4.329 1.329 1.00 0.35 O ATOM 378 CB ALA B 22 -4.823 -1.026 1.884 1.00 0.42 C ATOM 0 H ALA B 22 -3.419 -0.479 -0.106 1.00 0.35 H new ATOM 0 HA ALA B 22 -3.141 -2.319 1.969 1.00 0.37 H new ATOM 0 HB1 ALA B 22 -5.333 -1.497 2.724 1.00 0.42 H new ATOM 0 HB2 ALA B 22 -4.248 -0.172 2.241 1.00 0.42 H new ATOM 0 HB3 ALA B 22 -5.560 -0.688 1.156 1.00 0.42 H new ATOM 384 N ILE B 23 -5.538 -3.116 -0.194 1.00 0.32 N ATOM 385 CA ILE B 23 -6.320 -4.251 -0.707 1.00 0.32 C ATOM 386 C ILE B 23 -5.405 -5.403 -1.139 1.00 0.29 C ATOM 387 O ILE B 23 -5.706 -6.558 -0.873 1.00 0.31 O ATOM 388 CB ILE B 23 -7.222 -3.828 -1.892 1.00 0.37 C ATOM 389 CG1 ILE B 23 -8.189 -2.717 -1.464 1.00 0.43 C ATOM 390 CG2 ILE B 23 -7.996 -5.019 -2.445 1.00 0.43 C ATOM 391 CD1 ILE B 23 -9.086 -3.092 -0.303 1.00 0.54 C ATOM 0 H ILE B 23 -5.727 -2.229 -0.660 1.00 0.32 H new ATOM 0 HA ILE B 23 -6.957 -4.594 0.108 1.00 0.32 H new ATOM 0 HB ILE B 23 -6.577 -3.445 -2.683 1.00 0.37 H new ATOM 0 HG12 ILE B 23 -7.612 -1.833 -1.193 1.00 0.43 H new ATOM 0 HG13 ILE B 23 -8.811 -2.443 -2.316 1.00 0.43 H new ATOM 0 HG21 ILE B 23 -8.621 -4.693 -3.276 1.00 0.43 H new ATOM 0 HG22 ILE B 23 -7.296 -5.778 -2.794 1.00 0.43 H new ATOM 0 HG23 ILE B 23 -8.626 -5.440 -1.661 1.00 0.43 H new ATOM 0 HD11 ILE B 23 -9.739 -2.253 -0.062 1.00 0.54 H new ATOM 0 HD12 ILE B 23 -9.691 -3.957 -0.575 1.00 0.54 H new ATOM 0 HD13 ILE B 23 -8.474 -3.337 0.565 1.00 0.54 H new ATOM 403 N LEU B 24 -4.275 -5.091 -1.774 1.00 0.28 N ATOM 404 CA LEU B 24 -3.331 -6.133 -2.189 1.00 0.30 C ATOM 405 C LEU B 24 -2.823 -6.924 -0.974 1.00 0.30 C ATOM 406 O LEU B 24 -2.769 -8.154 -0.998 1.00 0.32 O ATOM 407 CB LEU B 24 -2.146 -5.524 -2.945 1.00 0.36 C ATOM 408 CG LEU B 24 -2.487 -4.902 -4.302 1.00 0.42 C ATOM 409 CD1 LEU B 24 -1.253 -4.265 -4.922 1.00 0.52 C ATOM 410 CD2 LEU B 24 -3.074 -5.949 -5.239 1.00 0.50 C ATOM 0 H LEU B 24 -3.992 -4.140 -2.010 1.00 0.28 H new ATOM 0 HA LEU B 24 -3.860 -6.814 -2.856 1.00 0.30 H new ATOM 0 HB2 LEU B 24 -1.690 -4.759 -2.317 1.00 0.36 H new ATOM 0 HB3 LEU B 24 -1.396 -6.300 -3.097 1.00 0.36 H new ATOM 0 HG LEU B 24 -3.234 -4.124 -4.144 1.00 0.42 H new ATOM 0 HD11 LEU B 24 -1.514 -3.828 -5.886 1.00 0.52 H new ATOM 0 HD12 LEU B 24 -0.875 -3.485 -4.261 1.00 0.52 H new ATOM 0 HD13 LEU B 24 -0.484 -5.024 -5.064 1.00 0.52 H new ATOM 0 HD21 LEU B 24 -3.310 -5.488 -6.198 1.00 0.50 H new ATOM 0 HD22 LEU B 24 -2.350 -6.749 -5.390 1.00 0.50 H new ATOM 0 HD23 LEU B 24 -3.983 -6.360 -4.801 1.00 0.50 H new ATOM 422 N VAL B 25 -2.468 -6.205 0.089 1.00 0.32 N ATOM 423 CA VAL B 25 -1.980 -6.831 1.327 1.00 0.37 C ATOM 424 C VAL B 25 -3.134 -7.415 2.161 1.00 0.38 C ATOM 425 O VAL B 25 -3.020 -8.479 2.764 1.00 0.43 O ATOM 426 CB VAL B 25 -1.216 -5.798 2.187 1.00 0.43 C ATOM 427 CG1 VAL B 25 -0.794 -6.389 3.524 1.00 0.53 C ATOM 428 CG2 VAL B 25 -0.012 -5.266 1.429 1.00 0.46 C ATOM 0 H VAL B 25 -2.507 -5.186 0.123 1.00 0.32 H new ATOM 0 HA VAL B 25 -1.313 -7.642 1.036 1.00 0.37 H new ATOM 0 HB VAL B 25 -1.892 -4.969 2.394 1.00 0.43 H new ATOM 0 HG11 VAL B 25 -0.260 -5.635 4.102 1.00 0.53 H new ATOM 0 HG12 VAL B 25 -1.678 -6.710 4.075 1.00 0.53 H new ATOM 0 HG13 VAL B 25 -0.142 -7.245 3.354 1.00 0.53 H new ATOM 0 HG21 VAL B 25 0.516 -4.540 2.047 1.00 0.46 H new ATOM 0 HG22 VAL B 25 0.658 -6.090 1.186 1.00 0.46 H new ATOM 0 HG23 VAL B 25 -0.345 -4.785 0.509 1.00 0.46 H new ATOM 438 N PHE B 26 -4.222 -6.670 2.207 1.00 0.36 N ATOM 439 CA PHE B 26 -5.419 -7.021 2.971 1.00 0.41 C ATOM 440 C PHE B 26 -6.190 -8.207 2.381 1.00 0.40 C ATOM 441 O PHE B 26 -6.522 -9.158 3.089 1.00 0.46 O ATOM 442 CB PHE B 26 -6.334 -5.787 3.024 1.00 0.46 C ATOM 443 CG PHE B 26 -5.908 -4.745 4.031 1.00 0.53 C ATOM 444 CD1 PHE B 26 -4.572 -4.595 4.382 1.00 0.56 C ATOM 445 CD2 PHE B 26 -6.845 -3.916 4.629 1.00 0.67 C ATOM 446 CE1 PHE B 26 -4.182 -3.645 5.303 1.00 0.64 C ATOM 447 CE2 PHE B 26 -6.459 -2.963 5.553 1.00 0.76 C ATOM 448 CZ PHE B 26 -5.127 -2.829 5.891 1.00 0.71 C ATOM 0 H PHE B 26 -4.307 -5.785 1.707 1.00 0.36 H new ATOM 0 HA PHE B 26 -5.100 -7.328 3.967 1.00 0.41 H new ATOM 0 HB2 PHE B 26 -6.366 -5.329 2.035 1.00 0.46 H new ATOM 0 HB3 PHE B 26 -7.348 -6.110 3.259 1.00 0.46 H new ATOM 0 HD1 PHE B 26 -3.828 -5.232 3.927 1.00 0.56 H new ATOM 0 HD2 PHE B 26 -7.889 -4.016 4.370 1.00 0.67 H new ATOM 0 HE1 PHE B 26 -3.139 -3.540 5.563 1.00 0.64 H new ATOM 0 HE2 PHE B 26 -7.199 -2.323 6.010 1.00 0.76 H new ATOM 0 HZ PHE B 26 -4.825 -2.086 6.615 1.00 0.71 H new