USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 97 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: A 4 CYS SG : rot 101:sc= -5.94! USER MOD Set 1.2: A 7 CYS SG : rot 3:sc= -0.561 USER MOD Set 1.3: A 20 HIS : no HE2:sc= -5.36! C(o=-17!,f=-17!) USER MOD Set 1.4: A 24 HIS : no HE2:sc= -4.69! C(o=-17!,f=-23!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.0029) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 23:sc= 0.22 USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 4 5.506 2.278 -1.345 1.00 0.00 N ATOM 60 CA CYS A 4 5.072 0.934 -1.644 1.00 0.00 C ATOM 61 C CYS A 4 6.213 -0.055 -1.799 1.00 0.00 C ATOM 62 O CYS A 4 7.287 0.274 -2.309 1.00 0.00 O ATOM 63 CB CYS A 4 4.242 1.005 -2.882 1.00 0.00 C ATOM 64 SG CYS A 4 3.920 -0.578 -3.630 1.00 0.00 S ATOM 0 HA CYS A 4 4.495 0.554 -0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.292 1.482 -2.643 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.745 1.643 -3.608 1.00 0.00 H new ATOM 0 HG CYS A 4 2.719 -0.968 -3.320 1.00 0.00 H new ATOM 69 N PRO A 5 5.949 -1.294 -1.342 1.00 0.00 N ATOM 70 CA PRO A 5 6.918 -2.392 -1.367 1.00 0.00 C ATOM 71 C PRO A 5 6.948 -3.239 -2.649 1.00 0.00 C ATOM 72 O PRO A 5 7.958 -3.898 -2.921 1.00 0.00 O ATOM 73 CB PRO A 5 6.390 -3.209 -0.197 1.00 0.00 C ATOM 74 CG PRO A 5 4.923 -3.159 -0.398 1.00 0.00 C ATOM 75 CD PRO A 5 4.668 -1.726 -0.690 1.00 0.00 C ATOM 0 HA PRO A 5 7.948 -2.040 -1.317 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.766 -4.232 -0.215 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.682 -2.779 0.761 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.608 -3.800 -1.221 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.384 -3.491 0.489 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.811 -1.593 -1.351 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.462 -1.157 0.217 1.00 0.00 H new ATOM 83 N GLU A 6 5.861 -3.224 -3.432 1.00 0.00 N ATOM 84 CA GLU A 6 5.820 -4.064 -4.653 1.00 0.00 C ATOM 85 C GLU A 6 5.434 -3.282 -5.907 1.00 0.00 C ATOM 86 O GLU A 6 5.712 -3.739 -7.021 1.00 0.00 O ATOM 87 CB GLU A 6 4.910 -5.307 -4.508 1.00 0.00 C ATOM 88 CG GLU A 6 4.699 -5.795 -3.080 1.00 0.00 C ATOM 89 CD GLU A 6 4.349 -7.269 -3.015 1.00 0.00 C ATOM 90 OE1 GLU A 6 3.144 -7.597 -3.049 1.00 0.00 O ATOM 91 OE2 GLU A 6 5.280 -8.097 -2.929 1.00 0.00 O1- ATOM 0 H GLU A 6 5.025 -2.666 -3.259 1.00 0.00 H new ATOM 0 HA GLU A 6 6.846 -4.411 -4.774 1.00 0.00 H new ATOM 0 HB2 GLU A 6 3.938 -5.078 -4.944 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.338 -6.121 -5.093 1.00 0.00 H new ATOM 0 HG2 GLU A 6 5.604 -5.614 -2.500 1.00 0.00 H new ATOM 0 HG3 GLU A 6 3.902 -5.215 -2.615 1.00 0.00 H new ATOM 98 N CYS A 7 4.802 -2.117 -5.737 1.00 0.00 N ATOM 99 CA CYS A 7 4.423 -1.291 -6.895 1.00 0.00 C ATOM 100 C CYS A 7 4.709 0.205 -6.664 1.00 0.00 C ATOM 101 O CYS A 7 4.107 0.822 -5.794 1.00 0.00 O ATOM 102 CB CYS A 7 2.979 -1.511 -7.390 1.00 0.00 C ATOM 103 SG CYS A 7 1.668 -0.553 -6.580 1.00 0.00 S ATOM 0 H CYS A 7 4.545 -1.727 -4.830 1.00 0.00 H new ATOM 0 HA CYS A 7 5.068 -1.641 -7.701 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.950 -1.288 -8.457 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.742 -2.569 -7.279 1.00 0.00 H new ATOM 0 HG CYS A 7 2.195 0.247 -5.702 1.00 0.00 H new ATOM 108 N PRO A 8 5.629 0.804 -7.477 1.00 0.00 N ATOM 109 CA PRO A 8 6.050 2.231 -7.397 1.00 0.00 C ATOM 110 C PRO A 8 4.910 3.269 -7.457 1.00 0.00 C ATOM 111 O PRO A 8 5.018 4.298 -8.138 1.00 0.00 O ATOM 112 CB PRO A 8 6.980 2.389 -8.609 1.00 0.00 C ATOM 113 CG PRO A 8 7.482 1.024 -8.889 1.00 0.00 C ATOM 114 CD PRO A 8 6.355 0.101 -8.537 1.00 0.00 C ATOM 0 HA PRO A 8 6.507 2.431 -6.428 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.444 2.796 -9.467 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.800 3.074 -8.391 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.764 0.917 -9.936 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.370 0.803 -8.296 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.715 -0.091 -9.398 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.725 -0.865 -8.193 1.00 0.00 H new ATOM 122 N LYS A 9 3.827 2.999 -6.718 1.00 0.00 N ATOM 123 CA LYS A 9 2.689 3.904 -6.614 1.00 0.00 C ATOM 124 C LYS A 9 3.040 5.159 -5.800 1.00 0.00 C ATOM 125 O LYS A 9 2.623 6.251 -6.182 1.00 0.00 O ATOM 126 CB LYS A 9 1.455 3.149 -6.089 1.00 0.00 C ATOM 127 CG LYS A 9 0.198 3.333 -6.945 1.00 0.00 C ATOM 128 CD LYS A 9 -0.426 4.723 -6.810 1.00 0.00 C ATOM 129 CE LYS A 9 -1.319 5.048 -7.996 1.00 0.00 C ATOM 130 NZ LYS A 9 -1.926 6.403 -7.881 1.00 0.00 N1+ ATOM 0 H LYS A 9 3.721 2.142 -6.175 1.00 0.00 H new ATOM 0 HA LYS A 9 2.431 4.270 -7.608 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.690 2.086 -6.032 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.242 3.484 -5.074 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.449 3.155 -7.991 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.539 2.582 -6.662 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.008 4.774 -5.890 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.363 5.471 -6.731 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.737 4.988 -8.916 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.110 4.301 -8.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.528 6.585 -8.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.503 6.453 -7.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.172 7.118 -7.836 1.00 0.00 H new ATOM 260 N HIS A 16 -2.088 5.124 4.767 1.00 0.00 N ATOM 261 CA HIS A 16 -2.719 4.974 3.450 1.00 0.00 C ATOM 262 C HIS A 16 -2.109 3.814 2.669 1.00 0.00 C ATOM 263 O HIS A 16 -2.826 3.106 1.965 1.00 0.00 O ATOM 264 CB HIS A 16 -2.601 6.269 2.646 1.00 0.00 C ATOM 265 CG HIS A 16 -3.655 7.278 2.983 1.00 0.00 C ATOM 266 ND1 HIS A 16 -3.819 7.807 4.247 1.00 0.00 N ATOM 267 CD2 HIS A 16 -4.611 7.850 2.212 1.00 0.00 C ATOM 268 CE1 HIS A 16 -4.829 8.658 4.239 1.00 0.00 C ATOM 269 NE2 HIS A 16 -5.326 8.703 3.017 1.00 0.00 N ATOM 0 HA HIS A 16 -3.774 4.754 3.614 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -1.619 6.708 2.821 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.660 6.034 1.583 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.779 7.669 1.161 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.187 9.221 5.088 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -6.114 9.278 2.719 1.00 0.00 H new ATOM 278 N LEU A 17 -0.778 3.638 2.784 1.00 0.00 N ATOM 279 CA LEU A 17 -0.086 2.534 2.131 1.00 0.00 C ATOM 280 C LEU A 17 -0.357 1.208 2.839 1.00 0.00 C ATOM 281 O LEU A 17 -0.384 0.178 2.189 1.00 0.00 O ATOM 282 CB LEU A 17 1.433 2.751 2.055 1.00 0.00 C ATOM 283 CG LEU A 17 2.233 1.536 1.535 1.00 0.00 C ATOM 284 CD1 LEU A 17 2.156 1.409 0.019 1.00 0.00 C ATOM 285 CD2 LEU A 17 3.666 1.601 1.997 1.00 0.00 C ATOM 0 H LEU A 17 -0.170 4.252 3.325 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.482 2.498 1.116 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.632 3.604 1.407 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.799 3.012 3.048 1.00 0.00 H new ATOM 0 HG LEU A 17 1.775 0.642 1.957 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.732 0.542 -0.303 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.116 1.286 -0.283 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.564 2.308 -0.443 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.210 0.735 1.619 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.129 2.513 1.620 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.697 1.602 3.087 1.00 0.00 H new ATOM 297 N SER A 18 -0.489 1.232 4.174 1.00 0.00 N ATOM 298 CA SER A 18 -0.781 0.012 4.940 1.00 0.00 C ATOM 299 C SER A 18 -2.071 -0.627 4.425 1.00 0.00 C ATOM 300 O SER A 18 -2.063 -1.775 3.972 1.00 0.00 O ATOM 301 CB SER A 18 -0.887 0.308 6.440 1.00 0.00 C ATOM 302 OG SER A 18 0.356 0.743 6.961 1.00 0.00 O ATOM 0 H SER A 18 -0.399 2.075 4.741 1.00 0.00 H new ATOM 0 HA SER A 18 0.044 -0.687 4.801 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.644 1.073 6.611 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.214 -0.587 6.969 1.00 0.00 H new ATOM 0 HG SER A 18 0.263 0.927 7.919 1.00 0.00 H new ATOM 333 N HIS A 20 -3.247 0.671 0.948 1.00 0.00 N ATOM 334 CA HIS A 20 -2.595 0.391 -0.324 1.00 0.00 C ATOM 335 C HIS A 20 -2.076 -1.052 -0.454 1.00 0.00 C ATOM 336 O HIS A 20 -2.168 -1.669 -1.516 1.00 0.00 O ATOM 337 CB HIS A 20 -1.444 1.348 -0.510 1.00 0.00 C ATOM 338 CG HIS A 20 -0.766 1.131 -1.801 1.00 0.00 C ATOM 339 ND1 HIS A 20 -1.175 1.683 -2.988 1.00 0.00 N ATOM 340 CD2 HIS A 20 0.250 0.305 -2.091 1.00 0.00 C ATOM 341 CE1 HIS A 20 -0.409 1.165 -3.946 1.00 0.00 C ATOM 342 NE2 HIS A 20 0.474 0.336 -3.437 1.00 0.00 N ATOM 0 HA HIS A 20 -3.353 0.520 -1.097 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.810 2.374 -0.457 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.729 1.222 0.303 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -1.925 2.363 -3.113 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.801 -0.288 -1.376 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.501 1.395 -4.997 1.00 0.00 H new ATOM 350 N ILE A 21 -1.483 -1.551 0.609 1.00 0.00 N ATOM 351 CA ILE A 21 -0.911 -2.876 0.600 1.00 0.00 C ATOM 352 C ILE A 21 -1.836 -3.909 1.243 1.00 0.00 C ATOM 353 O ILE A 21 -1.600 -5.111 1.129 1.00 0.00 O ATOM 354 CB ILE A 21 0.525 -2.882 1.195 1.00 0.00 C ATOM 355 CG1 ILE A 21 0.561 -2.670 2.720 1.00 0.00 C ATOM 356 CG2 ILE A 21 1.370 -1.855 0.501 1.00 0.00 C ATOM 357 CD1 ILE A 21 0.675 -3.956 3.512 1.00 0.00 C ATOM 0 H ILE A 21 -1.385 -1.054 1.494 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.811 -3.183 -0.441 1.00 0.00 H new ATOM 0 HB ILE A 21 0.932 -3.878 1.020 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.404 -2.025 2.968 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.343 -2.144 3.026 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.375 -1.865 0.923 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.421 -2.085 -0.563 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.929 -0.868 0.638 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.695 -3.727 4.577 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.181 -4.595 3.294 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.594 -4.473 3.235 1.00 0.00 H new ATOM 394 N THR A 23 -4.530 -3.424 -0.345 1.00 0.00 N ATOM 395 CA THR A 23 -4.638 -3.526 -1.807 1.00 0.00 C ATOM 396 C THR A 23 -3.653 -4.554 -2.337 1.00 0.00 C ATOM 397 O THR A 23 -4.025 -5.388 -3.170 1.00 0.00 O ATOM 398 CB THR A 23 -4.463 -2.164 -2.538 1.00 0.00 C ATOM 399 OG1 THR A 23 -5.076 -1.115 -1.777 1.00 0.00 O ATOM 400 CG2 THR A 23 -5.095 -2.203 -3.923 1.00 0.00 C ATOM 0 HA THR A 23 -5.655 -3.853 -2.022 1.00 0.00 H new ATOM 0 HB THR A 23 -3.394 -1.974 -2.640 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.141 -1.387 -0.838 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.959 -1.239 -4.412 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.619 -2.983 -4.518 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.160 -2.416 -3.831 1.00 0.00 H new ATOM 408 N HIS A 24 -2.396 -4.499 -1.865 1.00 0.00 N ATOM 409 CA HIS A 24 -1.390 -5.503 -2.260 1.00 0.00 C ATOM 410 C HIS A 24 -1.830 -6.863 -1.776 1.00 0.00 C ATOM 411 O HIS A 24 -1.511 -7.911 -2.345 1.00 0.00 O ATOM 412 CB HIS A 24 -0.015 -5.171 -1.703 1.00 0.00 C ATOM 413 CG HIS A 24 0.760 -4.227 -2.557 1.00 0.00 C ATOM 414 ND1 HIS A 24 1.771 -4.604 -3.428 1.00 0.00 N ATOM 415 CD2 HIS A 24 0.622 -2.891 -2.719 1.00 0.00 C ATOM 416 CE1 HIS A 24 2.173 -3.503 -4.068 1.00 0.00 C ATOM 417 NE2 HIS A 24 1.505 -2.481 -3.686 1.00 0.00 N ATOM 0 H HIS A 24 -2.055 -3.785 -1.221 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.311 -5.501 -3.347 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -0.129 -4.739 -0.709 1.00 0.00 H new ATOM 0 HB3 HIS A 24 0.554 -6.094 -1.586 1.00 0.00 H new ATOM 0 HD1 HIS A 24 2.139 -5.547 -3.556 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.065 -2.256 -2.180 1.00 0.00 H new ATOM 0 HE1 HIS A 24 2.958 -3.479 -4.810 1.00 0.00 H new