USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=7 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 97:sc= -5.99! USER MOD Set 1.2: A 7 CYS SG : rot -33:sc= -0.947 USER MOD Set 1.3: A 20 HIS : no HE2:sc= -5.18! C(o=-16!,f=-16!) USER MOD Set 1.4: A 24 HIS : no HE2:sc= -3.98! C(o=-16!,f=-21!) USER MOD Single : A 9 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00238) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 26:sc= 0.287 USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 4 5.431 2.563 -1.611 1.00 0.00 N ATOM 60 CA CYS A 4 5.039 1.213 -1.933 1.00 0.00 C ATOM 61 C CYS A 4 6.221 0.280 -2.128 1.00 0.00 C ATOM 62 O CYS A 4 7.255 0.655 -2.687 1.00 0.00 O ATOM 63 CB CYS A 4 4.178 1.266 -3.153 1.00 0.00 C ATOM 64 SG CYS A 4 3.929 -0.319 -3.917 1.00 0.00 S ATOM 0 HA CYS A 4 4.486 0.796 -1.091 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.209 1.687 -2.886 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.631 1.942 -3.878 1.00 0.00 H new ATOM 0 HG CYS A 4 2.792 -0.815 -3.527 1.00 0.00 H new ATOM 69 N PRO A 5 6.043 -0.966 -1.647 1.00 0.00 N ATOM 70 CA PRO A 5 7.069 -2.013 -1.694 1.00 0.00 C ATOM 71 C PRO A 5 7.065 -2.928 -2.931 1.00 0.00 C ATOM 72 O PRO A 5 8.085 -3.561 -3.220 1.00 0.00 O ATOM 73 CB PRO A 5 6.656 -2.799 -0.461 1.00 0.00 C ATOM 74 CG PRO A 5 5.178 -2.854 -0.592 1.00 0.00 C ATOM 75 CD PRO A 5 4.813 -1.455 -0.940 1.00 0.00 C ATOM 0 HA PRO A 5 8.077 -1.601 -1.735 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.099 -3.795 -0.448 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.963 -2.301 0.459 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.869 -3.555 -1.367 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.704 -3.175 0.335 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.932 -1.413 -1.581 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.591 -0.861 -0.054 1.00 0.00 H new ATOM 83 N GLU A 6 5.938 -3.001 -3.654 1.00 0.00 N ATOM 84 CA GLU A 6 5.870 -3.929 -4.814 1.00 0.00 C ATOM 85 C GLU A 6 5.330 -3.283 -6.084 1.00 0.00 C ATOM 86 O GLU A 6 5.498 -3.840 -7.175 1.00 0.00 O ATOM 87 CB GLU A 6 5.060 -5.217 -4.515 1.00 0.00 C ATOM 88 CG GLU A 6 4.918 -5.576 -3.042 1.00 0.00 C ATOM 89 CD GLU A 6 4.649 -7.052 -2.825 1.00 0.00 C ATOM 90 OE1 GLU A 6 3.463 -7.438 -2.772 1.00 0.00 O ATOM 91 OE2 GLU A 6 5.625 -7.823 -2.710 1.00 0.00 O1- ATOM 0 H GLU A 6 5.092 -2.460 -3.476 1.00 0.00 H new ATOM 0 HA GLU A 6 6.911 -4.201 -4.989 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.063 -5.105 -4.941 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.535 -6.052 -5.030 1.00 0.00 H new ATOM 0 HG2 GLU A 6 5.829 -5.295 -2.514 1.00 0.00 H new ATOM 0 HG3 GLU A 6 4.105 -4.995 -2.607 1.00 0.00 H new ATOM 98 N CYS A 7 4.695 -2.120 -5.958 1.00 0.00 N ATOM 99 CA CYS A 7 4.159 -1.431 -7.123 1.00 0.00 C ATOM 100 C CYS A 7 4.468 0.072 -7.089 1.00 0.00 C ATOM 101 O CYS A 7 4.270 0.733 -6.082 1.00 0.00 O ATOM 102 CB CYS A 7 2.661 -1.702 -7.374 1.00 0.00 C ATOM 103 SG CYS A 7 1.478 -0.556 -6.617 1.00 0.00 S ATOM 0 H CYS A 7 4.541 -1.642 -5.070 1.00 0.00 H new ATOM 0 HA CYS A 7 4.680 -1.860 -7.979 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.492 -1.700 -8.451 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.434 -2.707 -7.018 1.00 0.00 H new ATOM 0 HG CYS A 7 1.949 -0.134 -5.481 1.00 0.00 H new ATOM 108 N PRO A 8 4.991 0.602 -8.215 1.00 0.00 N ATOM 109 CA PRO A 8 5.377 2.024 -8.417 1.00 0.00 C ATOM 110 C PRO A 8 4.379 3.104 -7.930 1.00 0.00 C ATOM 111 O PRO A 8 4.387 4.227 -8.452 1.00 0.00 O ATOM 112 CB PRO A 8 5.543 2.098 -9.938 1.00 0.00 C ATOM 113 CG PRO A 8 5.999 0.741 -10.331 1.00 0.00 C ATOM 114 CD PRO A 8 5.311 -0.209 -9.390 1.00 0.00 C ATOM 0 HA PRO A 8 6.257 2.257 -7.817 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.604 2.358 -10.427 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.271 2.858 -10.221 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.737 0.525 -11.367 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.083 0.654 -10.252 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.411 -0.629 -9.839 1.00 0.00 H new ATOM 0 HD3 PRO A 8 5.958 -1.047 -9.129 1.00 0.00 H new ATOM 122 N LYS A 9 3.537 2.785 -6.932 1.00 0.00 N ATOM 123 CA LYS A 9 2.625 3.724 -6.369 1.00 0.00 C ATOM 124 C LYS A 9 3.288 4.249 -5.079 1.00 0.00 C ATOM 125 O LYS A 9 3.232 3.586 -4.046 1.00 0.00 O ATOM 126 CB LYS A 9 1.282 3.027 -6.114 1.00 0.00 C ATOM 127 CG LYS A 9 0.065 3.813 -6.597 1.00 0.00 C ATOM 128 CD LYS A 9 -0.362 3.378 -7.993 1.00 0.00 C ATOM 129 CE LYS A 9 -1.566 4.169 -8.488 1.00 0.00 C ATOM 130 NZ LYS A 9 -1.208 5.568 -8.857 1.00 0.00 N1+ ATOM 0 H LYS A 9 3.490 1.858 -6.510 1.00 0.00 H new ATOM 0 HA LYS A 9 2.413 4.565 -7.030 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.291 2.055 -6.607 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.179 2.842 -5.045 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.762 3.670 -5.901 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.297 4.878 -6.602 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.469 3.510 -8.685 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.604 2.315 -7.985 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.998 3.666 -9.353 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.332 4.184 -7.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.054 6.063 -9.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.836 6.063 -8.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.484 5.556 -9.603 1.00 0.00 H new ATOM 260 N HIS A 16 -2.409 5.240 4.603 1.00 0.00 N ATOM 261 CA HIS A 16 -2.927 5.058 3.240 1.00 0.00 C ATOM 262 C HIS A 16 -2.229 3.905 2.516 1.00 0.00 C ATOM 263 O HIS A 16 -2.866 3.205 1.732 1.00 0.00 O ATOM 264 CB HIS A 16 -2.773 6.350 2.433 1.00 0.00 C ATOM 265 CG HIS A 16 -3.830 6.540 1.387 1.00 0.00 C ATOM 266 ND1 HIS A 16 -4.915 7.375 1.555 1.00 0.00 N ATOM 267 CD2 HIS A 16 -3.962 6.000 0.152 1.00 0.00 C ATOM 268 CE1 HIS A 16 -5.669 7.339 0.471 1.00 0.00 C ATOM 269 NE2 HIS A 16 -5.112 6.513 -0.396 1.00 0.00 N ATOM 0 HA HIS A 16 -3.985 4.809 3.325 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -2.795 7.199 3.116 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -1.795 6.353 1.952 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -3.288 5.297 -0.315 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.585 7.891 0.320 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -5.477 6.292 -1.323 1.00 0.00 H new ATOM 278 N LEU A 17 -0.916 3.729 2.762 1.00 0.00 N ATOM 279 CA LEU A 17 -0.162 2.636 2.155 1.00 0.00 C ATOM 280 C LEU A 17 -0.407 1.315 2.879 1.00 0.00 C ATOM 281 O LEU A 17 -0.376 0.273 2.246 1.00 0.00 O ATOM 282 CB LEU A 17 1.352 2.906 2.105 1.00 0.00 C ATOM 283 CG LEU A 17 2.211 1.711 1.630 1.00 0.00 C ATOM 284 CD1 LEU A 17 2.172 1.544 0.114 1.00 0.00 C ATOM 285 CD2 LEU A 17 3.630 1.844 2.125 1.00 0.00 C ATOM 0 H LEU A 17 -0.366 4.331 3.375 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.529 2.566 1.131 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.534 3.752 1.442 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.686 3.203 3.099 1.00 0.00 H new ATOM 0 HG LEU A 17 1.779 0.808 2.061 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.789 0.693 -0.174 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.145 1.372 -0.207 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.554 2.447 -0.361 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.217 0.993 1.780 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.065 2.766 1.739 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.634 1.869 3.215 1.00 0.00 H new ATOM 297 N SER A 18 -0.584 1.355 4.206 1.00 0.00 N ATOM 298 CA SER A 18 -0.858 0.137 4.983 1.00 0.00 C ATOM 299 C SER A 18 -2.113 -0.545 4.442 1.00 0.00 C ATOM 300 O SER A 18 -2.052 -1.689 3.985 1.00 0.00 O ATOM 301 CB SER A 18 -1.018 0.446 6.477 1.00 0.00 C ATOM 302 OG SER A 18 0.164 1.011 7.013 1.00 0.00 O ATOM 0 H SER A 18 -0.543 2.210 4.761 1.00 0.00 H new ATOM 0 HA SER A 18 -0.006 -0.535 4.878 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.851 1.134 6.621 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.263 -0.469 7.016 1.00 0.00 H new ATOM 0 HG SER A 18 0.034 1.200 7.966 1.00 0.00 H new ATOM 333 N HIS A 20 -3.272 0.700 0.942 1.00 0.00 N ATOM 334 CA HIS A 20 -2.601 0.435 -0.322 1.00 0.00 C ATOM 335 C HIS A 20 -2.045 -0.994 -0.435 1.00 0.00 C ATOM 336 O HIS A 20 -2.121 -1.626 -1.490 1.00 0.00 O ATOM 337 CB HIS A 20 -1.471 1.423 -0.504 1.00 0.00 C ATOM 338 CG HIS A 20 -0.786 1.233 -1.796 1.00 0.00 C ATOM 339 ND1 HIS A 20 -1.217 1.779 -2.976 1.00 0.00 N ATOM 340 CD2 HIS A 20 0.239 0.419 -2.097 1.00 0.00 C ATOM 341 CE1 HIS A 20 -0.462 1.268 -3.945 1.00 0.00 C ATOM 342 NE2 HIS A 20 0.441 0.448 -3.451 1.00 0.00 N ATOM 0 HA HIS A 20 -3.352 0.544 -1.104 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.862 2.439 -0.445 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.754 1.310 0.309 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -1.975 2.452 -3.090 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.810 -0.162 -1.388 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.575 1.495 -4.995 1.00 0.00 H new ATOM 350 N ILE A 21 -1.440 -1.463 0.633 1.00 0.00 N ATOM 351 CA ILE A 21 -0.838 -2.772 0.642 1.00 0.00 C ATOM 352 C ILE A 21 -1.737 -3.819 1.302 1.00 0.00 C ATOM 353 O ILE A 21 -1.456 -5.013 1.225 1.00 0.00 O ATOM 354 CB ILE A 21 0.599 -2.739 1.231 1.00 0.00 C ATOM 355 CG1 ILE A 21 0.636 -2.522 2.757 1.00 0.00 C ATOM 356 CG2 ILE A 21 1.420 -1.695 0.531 1.00 0.00 C ATOM 357 CD1 ILE A 21 0.785 -3.802 3.552 1.00 0.00 C ATOM 0 H ILE A 21 -1.353 -0.951 1.511 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.734 -3.089 -0.396 1.00 0.00 H new ATOM 0 HB ILE A 21 1.028 -3.726 1.056 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.464 -1.856 3.000 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.280 -2.018 3.065 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.425 -1.680 0.952 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.475 -1.928 -0.532 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.956 -0.718 0.665 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.803 -3.569 4.617 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.056 -4.462 3.339 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.715 -4.297 3.273 1.00 0.00 H new ATOM 394 N THR A 23 -4.445 -3.453 -0.316 1.00 0.00 N ATOM 395 CA THR A 23 -4.536 -3.579 -1.777 1.00 0.00 C ATOM 396 C THR A 23 -3.519 -4.586 -2.284 1.00 0.00 C ATOM 397 O THR A 23 -3.862 -5.452 -3.095 1.00 0.00 O ATOM 398 CB THR A 23 -4.391 -2.219 -2.523 1.00 0.00 C ATOM 399 OG1 THR A 23 -5.059 -1.185 -1.791 1.00 0.00 O ATOM 400 CG2 THR A 23 -4.985 -2.295 -3.922 1.00 0.00 C ATOM 0 HA THR A 23 -5.541 -3.939 -1.998 1.00 0.00 H new ATOM 0 HB THR A 23 -3.327 -1.994 -2.602 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.089 -1.424 -0.841 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.870 -1.332 -4.419 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.467 -3.064 -4.496 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.044 -2.544 -3.855 1.00 0.00 H new ATOM 408 N HIS A 24 -2.266 -4.474 -1.814 1.00 0.00 N ATOM 409 CA HIS A 24 -1.225 -5.450 -2.182 1.00 0.00 C ATOM 410 C HIS A 24 -1.618 -6.813 -1.673 1.00 0.00 C ATOM 411 O HIS A 24 -1.283 -7.861 -2.233 1.00 0.00 O ATOM 412 CB HIS A 24 0.130 -5.058 -1.607 1.00 0.00 C ATOM 413 CG HIS A 24 0.886 -4.099 -2.459 1.00 0.00 C ATOM 414 ND1 HIS A 24 1.958 -4.450 -3.261 1.00 0.00 N ATOM 415 CD2 HIS A 24 0.672 -2.783 -2.690 1.00 0.00 C ATOM 416 CE1 HIS A 24 2.321 -3.361 -3.937 1.00 0.00 C ATOM 417 NE2 HIS A 24 1.571 -2.360 -3.639 1.00 0.00 N ATOM 0 H HIS A 24 -1.952 -3.731 -1.189 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.138 -5.467 -3.268 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -0.017 -4.617 -0.621 1.00 0.00 H new ATOM 0 HB3 HIS A 24 0.730 -5.957 -1.467 1.00 0.00 H new ATOM 0 HD1 HIS A 24 2.390 -5.372 -3.323 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.077 -2.170 -2.211 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.138 -3.324 -4.643 1.00 0.00 H new