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 Set 1.1: B 15 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: B 19 THR OG1 : rot 61:sc= 1.28 USER MOD Single : B 20 SER OG : rot 69:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 213 N ILE B 12 -6.581 12.256 -4.731 1.00 0.70 N ATOM 214 CA ILE B 12 -7.078 10.992 -5.271 1.00 0.70 C ATOM 215 C ILE B 12 -5.936 10.005 -5.562 1.00 0.61 C ATOM 216 O ILE B 12 -6.071 8.804 -5.323 1.00 0.58 O ATOM 217 CB ILE B 12 -7.925 11.223 -6.551 1.00 0.81 C ATOM 218 CG1 ILE B 12 -8.452 9.895 -7.106 1.00 0.86 C ATOM 219 CG2 ILE B 12 -7.126 11.969 -7.613 1.00 0.82 C ATOM 220 CD1 ILE B 12 -9.420 9.190 -6.179 1.00 0.94 C ATOM 0 HA ILE B 12 -7.716 10.551 -4.505 1.00 0.70 H new ATOM 0 HB ILE B 12 -8.779 11.841 -6.275 1.00 0.81 H new ATOM 0 HG12 ILE B 12 -8.946 10.080 -8.060 1.00 0.86 H new ATOM 0 HG13 ILE B 12 -7.608 9.235 -7.307 1.00 0.86 H new ATOM 0 HG21 ILE B 12 -7.745 12.116 -8.498 1.00 0.82 H new ATOM 0 HG22 ILE B 12 -6.816 12.938 -7.222 1.00 0.82 H new ATOM 0 HG23 ILE B 12 -6.244 11.387 -7.880 1.00 0.82 H new ATOM 0 HD11 ILE B 12 -9.750 8.258 -6.638 1.00 0.94 H new ATOM 0 HD12 ILE B 12 -8.925 8.972 -5.233 1.00 0.94 H new ATOM 0 HD13 ILE B 12 -10.283 9.831 -5.998 1.00 0.94 H new ATOM 232 N ILE B 13 -4.813 10.516 -6.073 1.00 0.60 N ATOM 233 CA ILE B 13 -3.656 9.674 -6.394 1.00 0.54 C ATOM 234 C ILE B 13 -3.143 8.908 -5.158 1.00 0.48 C ATOM 235 O ILE B 13 -3.184 7.677 -5.137 1.00 0.43 O ATOM 236 CB ILE B 13 -2.513 10.506 -7.019 1.00 0.58 C ATOM 237 CG1 ILE B 13 -3.001 11.206 -8.292 1.00 0.67 C ATOM 238 CG2 ILE B 13 -1.311 9.623 -7.319 1.00 0.58 C ATOM 239 CD1 ILE B 13 -1.978 12.135 -8.909 1.00 0.72 C ATOM 0 H ILE B 13 -4.680 11.507 -6.273 1.00 0.60 H new ATOM 0 HA ILE B 13 -3.993 8.941 -7.127 1.00 0.54 H new ATOM 0 HB ILE B 13 -2.205 11.267 -6.302 1.00 0.58 H new ATOM 0 HG12 ILE B 13 -3.281 10.451 -9.026 1.00 0.67 H new ATOM 0 HG13 ILE B 13 -3.901 11.775 -8.060 1.00 0.67 H new ATOM 0 HG21 ILE B 13 -0.517 10.227 -7.758 1.00 0.58 H new ATOM 0 HG22 ILE B 13 -0.953 9.169 -6.395 1.00 0.58 H new ATOM 0 HG23 ILE B 13 -1.601 8.839 -8.019 1.00 0.58 H new ATOM 0 HD11 ILE B 13 -2.396 12.593 -9.805 1.00 0.72 H new ATOM 0 HD12 ILE B 13 -1.715 12.913 -8.193 1.00 0.72 H new ATOM 0 HD13 ILE B 13 -1.085 11.569 -9.174 1.00 0.72 H new ATOM 251 N PRO B 14 -2.672 9.604 -4.097 1.00 0.50 N ATOM 252 CA PRO B 14 -2.189 8.934 -2.882 1.00 0.47 C ATOM 253 C PRO B 14 -3.237 7.980 -2.303 1.00 0.45 C ATOM 254 O PRO B 14 -2.911 6.879 -1.862 1.00 0.43 O ATOM 255 CB PRO B 14 -1.908 10.085 -1.906 1.00 0.54 C ATOM 256 CG PRO B 14 -2.582 11.279 -2.493 1.00 0.59 C ATOM 257 CD PRO B 14 -2.578 11.066 -3.977 1.00 0.57 C ATOM 0 HA PRO B 14 -1.312 8.318 -3.080 1.00 0.47 H new ATOM 0 HB2 PRO B 14 -2.299 9.862 -0.913 1.00 0.54 H new ATOM 0 HB3 PRO B 14 -0.837 10.254 -1.796 1.00 0.54 H new ATOM 0 HG2 PRO B 14 -3.600 11.378 -2.115 1.00 0.59 H new ATOM 0 HG3 PRO B 14 -2.054 12.195 -2.229 1.00 0.59 H new ATOM 0 HD2 PRO B 14 -3.418 11.566 -4.460 1.00 0.57 H new ATOM 0 HD3 PRO B 14 -1.669 11.452 -4.438 1.00 0.57 H new ATOM 265 N CYS B 15 -4.500 8.412 -2.329 1.00 0.50 N ATOM 266 CA CYS B 15 -5.608 7.602 -1.823 1.00 0.52 C ATOM 267 C CYS B 15 -5.754 6.295 -2.608 1.00 0.46 C ATOM 268 O CYS B 15 -5.825 5.217 -2.013 1.00 0.44 O ATOM 269 CB CYS B 15 -6.920 8.387 -1.886 1.00 0.62 C ATOM 270 SG CYS B 15 -8.359 7.470 -1.285 1.00 0.71 S ATOM 0 H CYS B 15 -4.780 9.321 -2.697 1.00 0.50 H new ATOM 0 HA CYS B 15 -5.383 7.356 -0.785 1.00 0.52 H new ATOM 0 HB2 CYS B 15 -6.813 9.300 -1.300 1.00 0.62 H new ATOM 0 HB3 CYS B 15 -7.100 8.690 -2.917 1.00 0.62 H new ATOM 0 HG CYS B 15 -9.419 8.217 -1.376 1.00 0.71 H new ATOM 276 N VAL B 16 -5.792 6.379 -3.940 1.00 0.45 N ATOM 277 CA VAL B 16 -5.928 5.175 -4.758 1.00 0.43 C ATOM 278 C VAL B 16 -4.708 4.257 -4.591 1.00 0.36 C ATOM 279 O VAL B 16 -4.855 3.035 -4.522 1.00 0.37 O ATOM 280 CB VAL B 16 -6.184 5.491 -6.256 1.00 0.49 C ATOM 281 CG1 VAL B 16 -4.964 6.090 -6.927 1.00 0.49 C ATOM 282 CG2 VAL B 16 -6.643 4.242 -6.996 1.00 0.53 C ATOM 0 H VAL B 16 -5.732 7.251 -4.466 1.00 0.45 H new ATOM 0 HA VAL B 16 -6.811 4.650 -4.395 1.00 0.43 H new ATOM 0 HB VAL B 16 -6.977 6.237 -6.299 1.00 0.49 H new ATOM 0 HG11 VAL B 16 -5.188 6.295 -7.974 1.00 0.49 H new ATOM 0 HG12 VAL B 16 -4.692 7.019 -6.425 1.00 0.49 H new ATOM 0 HG13 VAL B 16 -4.133 5.387 -6.865 1.00 0.49 H new ATOM 0 HG21 VAL B 16 -6.817 4.484 -8.044 1.00 0.53 H new ATOM 0 HG22 VAL B 16 -5.874 3.473 -6.924 1.00 0.53 H new ATOM 0 HG23 VAL B 16 -7.567 3.874 -6.550 1.00 0.53 H new ATOM 292 N LEU B 17 -3.508 4.842 -4.501 1.00 0.34 N ATOM 293 CA LEU B 17 -2.292 4.056 -4.317 1.00 0.34 C ATOM 294 C LEU B 17 -2.319 3.293 -2.989 1.00 0.34 C ATOM 295 O LEU B 17 -2.140 2.074 -2.968 1.00 0.35 O ATOM 296 CB LEU B 17 -1.066 4.964 -4.362 1.00 0.40 C ATOM 297 CG LEU B 17 -0.968 5.849 -5.600 1.00 0.44 C ATOM 298 CD1 LEU B 17 0.284 6.705 -5.542 1.00 0.53 C ATOM 299 CD2 LEU B 17 -0.996 5.005 -6.865 1.00 0.48 C ATOM 0 H LEU B 17 -3.358 5.850 -4.553 1.00 0.34 H new ATOM 0 HA LEU B 17 -2.238 3.331 -5.129 1.00 0.34 H new ATOM 0 HB2 LEU B 17 -1.071 5.601 -3.477 1.00 0.40 H new ATOM 0 HB3 LEU B 17 -0.171 4.345 -4.304 1.00 0.40 H new ATOM 0 HG LEU B 17 -1.832 6.514 -5.621 1.00 0.44 H new ATOM 0 HD11 LEU B 17 0.339 7.331 -6.433 1.00 0.53 H new ATOM 0 HD12 LEU B 17 0.251 7.338 -4.655 1.00 0.53 H new ATOM 0 HD13 LEU B 17 1.163 6.062 -5.496 1.00 0.53 H new ATOM 0 HD21 LEU B 17 -0.925 5.655 -7.737 1.00 0.48 H new ATOM 0 HD22 LEU B 17 -0.154 4.312 -6.859 1.00 0.48 H new ATOM 0 HD23 LEU B 17 -1.929 4.442 -6.906 1.00 0.48 H new ATOM 311 N ILE B 18 -2.555 4.005 -1.881 1.00 0.37 N ATOM 312 CA ILE B 18 -2.607 3.355 -0.570 1.00 0.41 C ATOM 313 C ILE B 18 -3.753 2.345 -0.500 1.00 0.40 C ATOM 314 O ILE B 18 -3.605 1.279 0.097 1.00 0.42 O ATOM 315 CB ILE B 18 -2.675 4.370 0.604 1.00 0.49 C ATOM 316 CG1 ILE B 18 -3.951 5.210 0.572 1.00 0.52 C ATOM 317 CG2 ILE B 18 -1.450 5.270 0.593 1.00 0.54 C ATOM 318 CD1 ILE B 18 -5.091 4.598 1.351 1.00 0.57 C ATOM 0 H ILE B 18 -2.710 5.013 -1.866 1.00 0.37 H new ATOM 0 HA ILE B 18 -1.668 2.814 -0.454 1.00 0.41 H new ATOM 0 HB ILE B 18 -2.692 3.794 1.529 1.00 0.49 H new ATOM 0 HG12 ILE B 18 -3.736 6.200 0.974 1.00 0.52 H new ATOM 0 HG13 ILE B 18 -4.261 5.347 -0.464 1.00 0.52 H new ATOM 0 HG21 ILE B 18 -1.510 5.977 1.421 1.00 0.54 H new ATOM 0 HG22 ILE B 18 -0.551 4.663 0.699 1.00 0.54 H new ATOM 0 HG23 ILE B 18 -1.409 5.817 -0.349 1.00 0.54 H new ATOM 0 HD11 ILE B 18 -5.965 5.246 1.286 1.00 0.57 H new ATOM 0 HD12 ILE B 18 -5.332 3.620 0.935 1.00 0.57 H new ATOM 0 HD13 ILE B 18 -4.799 4.486 2.395 1.00 0.57 H new ATOM 330 N THR B 19 -4.883 2.664 -1.135 1.00 0.39 N ATOM 331 CA THR B 19 -6.025 1.749 -1.155 1.00 0.42 C ATOM 332 C THR B 19 -5.663 0.473 -1.913 1.00 0.39 C ATOM 333 O THR B 19 -5.921 -0.634 -1.443 1.00 0.43 O ATOM 334 CB THR B 19 -7.271 2.389 -1.808 1.00 0.48 C ATOM 335 OG1 THR B 19 -7.633 3.586 -1.108 1.00 0.57 O ATOM 336 CG2 THR B 19 -8.450 1.426 -1.803 1.00 0.57 C ATOM 0 H THR B 19 -5.031 3.540 -1.637 1.00 0.39 H new ATOM 0 HA THR B 19 -6.267 1.515 -0.118 1.00 0.42 H new ATOM 0 HB THR B 19 -7.021 2.628 -2.842 1.00 0.48 H new ATOM 0 HG1 THR B 19 -6.892 4.226 -1.148 1.00 0.57 H new ATOM 0 HG21 THR B 19 -9.312 1.904 -2.269 1.00 0.57 H new ATOM 0 HG22 THR B 19 -8.188 0.527 -2.361 1.00 0.57 H new ATOM 0 HG23 THR B 19 -8.695 1.157 -0.776 1.00 0.57 H new ATOM 344 N SER B 20 -5.041 0.642 -3.082 1.00 0.36 N ATOM 345 CA SER B 20 -4.615 -0.491 -3.907 1.00 0.38 C ATOM 346 C SER B 20 -3.627 -1.368 -3.146 1.00 0.39 C ATOM 347 O SER B 20 -3.812 -2.580 -3.051 1.00 0.42 O ATOM 348 CB SER B 20 -3.971 -0.003 -5.207 1.00 0.41 C ATOM 349 OG SER B 20 -4.870 0.799 -5.956 1.00 0.45 O ATOM 0 H SER B 20 -4.821 1.555 -3.480 1.00 0.36 H new ATOM 0 HA SER B 20 -5.500 -1.079 -4.149 1.00 0.38 H new ATOM 0 HB2 SER B 20 -3.073 0.570 -4.978 1.00 0.41 H new ATOM 0 HB3 SER B 20 -3.659 -0.859 -5.805 1.00 0.41 H new ATOM 0 HG SER B 20 -5.024 1.645 -5.486 1.00 0.45 H new ATOM 355 N LEU B 21 -2.587 -0.748 -2.585 1.00 0.39 N ATOM 356 CA LEU B 21 -1.590 -1.484 -1.810 1.00 0.45 C ATOM 357 C LEU B 21 -2.245 -2.189 -0.620 1.00 0.44 C ATOM 358 O LEU B 21 -1.974 -3.372 -0.359 1.00 0.49 O ATOM 359 CB LEU B 21 -0.474 -0.550 -1.325 1.00 0.51 C ATOM 360 CG LEU B 21 0.714 -0.390 -2.283 1.00 0.60 C ATOM 361 CD1 LEU B 21 1.356 -1.741 -2.560 1.00 0.70 C ATOM 362 CD2 LEU B 21 0.285 0.270 -3.585 1.00 0.57 C ATOM 0 H LEU B 21 -2.415 0.255 -2.653 1.00 0.39 H new ATOM 0 HA LEU B 21 -1.148 -2.238 -2.462 1.00 0.45 H new ATOM 0 HB2 LEU B 21 -0.903 0.434 -1.138 1.00 0.51 H new ATOM 0 HB3 LEU B 21 -0.102 -0.922 -0.371 1.00 0.51 H new ATOM 0 HG LEU B 21 1.449 0.257 -1.804 1.00 0.60 H new ATOM 0 HD11 LEU B 21 2.197 -1.611 -3.241 1.00 0.70 H new ATOM 0 HD12 LEU B 21 1.710 -2.174 -1.625 1.00 0.70 H new ATOM 0 HD13 LEU B 21 0.622 -2.407 -3.013 1.00 0.70 H new ATOM 0 HD21 LEU B 21 1.148 0.370 -4.244 1.00 0.57 H new ATOM 0 HD22 LEU B 21 -0.474 -0.343 -4.071 1.00 0.57 H new ATOM 0 HD23 LEU B 21 -0.127 1.257 -3.374 1.00 0.57 H new ATOM 374 N ALA B 22 -3.130 -1.474 0.086 1.00 0.41 N ATOM 375 CA ALA B 22 -3.829 -2.065 1.219 1.00 0.43 C ATOM 376 C ALA B 22 -4.621 -3.277 0.769 1.00 0.43 C ATOM 377 O ALA B 22 -4.342 -4.361 1.214 1.00 0.47 O ATOM 378 CB ALA B 22 -4.743 -1.068 1.913 1.00 0.46 C ATOM 0 H ALA B 22 -3.372 -0.502 -0.108 1.00 0.41 H new ATOM 0 HA ALA B 22 -3.075 -2.372 1.943 1.00 0.43 H new ATOM 0 HB1 ALA B 22 -5.242 -1.554 2.751 1.00 0.46 H new ATOM 0 HB2 ALA B 22 -4.153 -0.228 2.280 1.00 0.46 H new ATOM 0 HB3 ALA B 22 -5.490 -0.706 1.206 1.00 0.46 H new ATOM 384 N ILE B 23 -5.570 -3.094 -0.144 1.00 0.41 N ATOM 385 CA ILE B 23 -6.374 -4.212 -0.673 1.00 0.44 C ATOM 386 C ILE B 23 -5.477 -5.366 -1.156 1.00 0.47 C ATOM 387 O ILE B 23 -5.794 -6.533 -0.947 1.00 0.52 O ATOM 388 CB ILE B 23 -7.281 -3.734 -1.834 1.00 0.47 C ATOM 389 CG1 ILE B 23 -8.323 -2.735 -1.317 1.00 0.51 C ATOM 390 CG2 ILE B 23 -7.961 -4.906 -2.527 1.00 0.55 C ATOM 391 CD1 ILE B 23 -9.216 -3.289 -0.225 1.00 0.60 C ATOM 0 H ILE B 23 -5.808 -2.184 -0.539 1.00 0.41 H new ATOM 0 HA ILE B 23 -7.000 -4.578 0.141 1.00 0.44 H new ATOM 0 HB ILE B 23 -6.650 -3.236 -2.570 1.00 0.47 H new ATOM 0 HG12 ILE B 23 -7.809 -1.852 -0.939 1.00 0.51 H new ATOM 0 HG13 ILE B 23 -8.945 -2.409 -2.151 1.00 0.51 H new ATOM 0 HG21 ILE B 23 -8.590 -4.535 -3.336 1.00 0.55 H new ATOM 0 HG22 ILE B 23 -7.204 -5.577 -2.934 1.00 0.55 H new ATOM 0 HG23 ILE B 23 -8.577 -5.446 -1.808 1.00 0.55 H new ATOM 0 HD11 ILE B 23 -9.926 -2.523 0.088 1.00 0.60 H new ATOM 0 HD12 ILE B 23 -9.760 -4.155 -0.604 1.00 0.60 H new ATOM 0 HD13 ILE B 23 -8.606 -3.588 0.627 1.00 0.60 H new ATOM 403 N LEU B 24 -4.346 -5.033 -1.780 1.00 0.49 N ATOM 404 CA LEU B 24 -3.405 -6.048 -2.259 1.00 0.57 C ATOM 405 C LEU B 24 -2.899 -6.919 -1.098 1.00 0.61 C ATOM 406 O LEU B 24 -2.891 -8.146 -1.189 1.00 0.67 O ATOM 407 CB LEU B 24 -2.224 -5.381 -2.970 1.00 0.61 C ATOM 408 CG LEU B 24 -1.202 -6.339 -3.586 1.00 0.74 C ATOM 409 CD1 LEU B 24 -1.841 -7.163 -4.694 1.00 0.81 C ATOM 410 CD2 LEU B 24 -0.004 -5.566 -4.115 1.00 0.80 C ATOM 0 H LEU B 24 -4.060 -4.072 -1.965 1.00 0.49 H new ATOM 0 HA LEU B 24 -3.929 -6.691 -2.966 1.00 0.57 H new ATOM 0 HB2 LEU B 24 -2.613 -4.736 -3.758 1.00 0.61 H new ATOM 0 HB3 LEU B 24 -1.709 -4.737 -2.257 1.00 0.61 H new ATOM 0 HG LEU B 24 -0.856 -7.022 -2.810 1.00 0.74 H new ATOM 0 HD11 LEU B 24 -1.099 -7.838 -5.120 1.00 0.81 H new ATOM 0 HD12 LEU B 24 -2.668 -7.744 -4.285 1.00 0.81 H new ATOM 0 HD13 LEU B 24 -2.215 -6.498 -5.472 1.00 0.81 H new ATOM 0 HD21 LEU B 24 0.714 -6.261 -4.550 1.00 0.80 H new ATOM 0 HD22 LEU B 24 -0.334 -4.861 -4.878 1.00 0.80 H new ATOM 0 HD23 LEU B 24 0.468 -5.022 -3.297 1.00 0.80 H new ATOM 422 N VAL B 25 -2.487 -6.277 -0.004 1.00 0.58 N ATOM 423 CA VAL B 25 -1.997 -7.009 1.177 1.00 0.64 C ATOM 424 C VAL B 25 -3.162 -7.474 2.073 1.00 0.61 C ATOM 425 O VAL B 25 -3.157 -8.575 2.623 1.00 0.68 O ATOM 426 CB VAL B 25 -1.037 -6.130 2.009 1.00 0.69 C ATOM 427 CG1 VAL B 25 -0.502 -6.888 3.215 1.00 0.78 C ATOM 428 CG2 VAL B 25 0.107 -5.622 1.144 1.00 0.75 C ATOM 0 H VAL B 25 -2.480 -5.262 0.094 1.00 0.58 H new ATOM 0 HA VAL B 25 -1.462 -7.885 0.812 1.00 0.64 H new ATOM 0 HB VAL B 25 -1.601 -5.273 2.377 1.00 0.69 H new ATOM 0 HG11 VAL B 25 0.171 -6.243 3.781 1.00 0.78 H new ATOM 0 HG12 VAL B 25 -1.333 -7.193 3.851 1.00 0.78 H new ATOM 0 HG13 VAL B 25 0.040 -7.772 2.878 1.00 0.78 H new ATOM 0 HG21 VAL B 25 0.773 -5.005 1.747 1.00 0.75 H new ATOM 0 HG22 VAL B 25 0.663 -6.469 0.742 1.00 0.75 H new ATOM 0 HG23 VAL B 25 -0.294 -5.028 0.323 1.00 0.75 H new ATOM 438 N PHE B 26 -4.144 -6.596 2.206 1.00 0.53 N ATOM 439 CA PHE B 26 -5.345 -6.802 3.009 1.00 0.52 C ATOM 440 C PHE B 26 -6.382 -7.658 2.278 1.00 0.51 C ATOM 441 O PHE B 26 -6.163 -8.835 1.994 1.00 0.55 O ATOM 442 CB PHE B 26 -5.964 -5.425 3.313 1.00 0.52 C ATOM 443 CG PHE B 26 -5.293 -4.654 4.418 1.00 0.58 C ATOM 444 CD1 PHE B 26 -3.913 -4.505 4.447 1.00 0.62 C ATOM 445 CD2 PHE B 26 -6.045 -4.074 5.427 1.00 0.66 C ATOM 446 CE1 PHE B 26 -3.299 -3.796 5.461 1.00 0.71 C ATOM 447 CE2 PHE B 26 -5.435 -3.363 6.443 1.00 0.76 C ATOM 448 CZ PHE B 26 -4.061 -3.226 6.461 1.00 0.77 C ATOM 0 H PHE B 26 -4.129 -5.688 1.742 1.00 0.53 H new ATOM 0 HA PHE B 26 -5.063 -7.326 3.922 1.00 0.52 H new ATOM 0 HB2 PHE B 26 -5.939 -4.824 2.404 1.00 0.52 H new ATOM 0 HB3 PHE B 26 -7.013 -5.565 3.574 1.00 0.52 H new ATOM 0 HD1 PHE B 26 -3.312 -4.949 3.667 1.00 0.62 H new ATOM 0 HD2 PHE B 26 -7.120 -4.179 5.419 1.00 0.66 H new ATOM 0 HE1 PHE B 26 -2.224 -3.688 5.471 1.00 0.71 H new ATOM 0 HE2 PHE B 26 -6.033 -2.915 7.223 1.00 0.76 H new ATOM 0 HZ PHE B 26 -3.583 -2.674 7.257 1.00 0.77 H new