USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=5 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 94:sc= -5.6! USER MOD Set 1.2: A 7 CYS SG : rot 4:sc= -1.74! USER MOD Set 1.3: A 20 HIS : no HD1:sc= -5.05! C(o=-18!,f=-18!) USER MOD Set 1.4: A 24 HIS : no HE2:sc= -5.4! C(o=-18!,f=-25!) 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) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 23:sc= 0.244 USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 4 5.496 2.289 -1.267 1.00 0.00 N ATOM 60 CA CYS A 4 5.083 0.948 -1.595 1.00 0.00 C ATOM 61 C CYS A 4 6.248 -0.013 -1.776 1.00 0.00 C ATOM 62 O CYS A 4 7.304 0.349 -2.301 1.00 0.00 O ATOM 63 CB CYS A 4 4.258 1.030 -2.835 1.00 0.00 C ATOM 64 SG CYS A 4 3.891 -0.558 -3.561 1.00 0.00 S ATOM 0 HA CYS A 4 4.508 0.541 -0.763 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.322 1.539 -2.605 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.782 1.643 -3.569 1.00 0.00 H new ATOM 0 HG CYS A 4 2.738 -0.976 -3.131 1.00 0.00 H new ATOM 69 N PRO A 5 6.030 -1.262 -1.326 1.00 0.00 N ATOM 70 CA PRO A 5 7.031 -2.334 -1.378 1.00 0.00 C ATOM 71 C PRO A 5 7.028 -3.201 -2.647 1.00 0.00 C ATOM 72 O PRO A 5 8.030 -3.855 -2.950 1.00 0.00 O ATOM 73 CB PRO A 5 6.558 -3.148 -0.184 1.00 0.00 C ATOM 74 CG PRO A 5 5.084 -3.158 -0.362 1.00 0.00 C ATOM 75 CD PRO A 5 4.772 -1.736 -0.657 1.00 0.00 C ATOM 0 HA PRO A 5 8.053 -1.955 -1.373 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.974 -4.156 -0.190 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.849 -2.689 0.761 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.781 -3.815 -1.177 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.572 -3.506 0.535 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.904 -1.637 -1.308 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.556 -1.171 0.250 1.00 0.00 H new ATOM 83 N GLU A 6 5.908 -3.201 -3.378 1.00 0.00 N ATOM 84 CA GLU A 6 5.787 -4.059 -4.567 1.00 0.00 C ATOM 85 C GLU A 6 5.429 -3.277 -5.842 1.00 0.00 C ATOM 86 O GLU A 6 5.704 -3.751 -6.949 1.00 0.00 O ATOM 87 CB GLU A 6 4.794 -5.209 -4.279 1.00 0.00 C ATOM 88 CG GLU A 6 4.450 -6.088 -5.478 1.00 0.00 C ATOM 89 CD GLU A 6 3.451 -7.177 -5.139 1.00 0.00 C ATOM 90 OE1 GLU A 6 3.885 -8.276 -4.738 1.00 0.00 O ATOM 91 OE2 GLU A 6 2.234 -6.929 -5.273 1.00 0.00 O1- ATOM 0 H GLU A 6 5.087 -2.630 -3.176 1.00 0.00 H new ATOM 0 HA GLU A 6 6.767 -4.489 -4.772 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.212 -5.840 -3.495 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.872 -4.781 -3.886 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.045 -5.465 -6.276 1.00 0.00 H new ATOM 0 HG3 GLU A 6 5.362 -6.545 -5.862 1.00 0.00 H new ATOM 98 N CYS A 7 4.833 -2.092 -5.692 1.00 0.00 N ATOM 99 CA CYS A 7 4.478 -1.269 -6.860 1.00 0.00 C ATOM 100 C CYS A 7 4.766 0.227 -6.633 1.00 0.00 C ATOM 101 O CYS A 7 4.207 0.834 -5.732 1.00 0.00 O ATOM 102 CB CYS A 7 3.033 -1.478 -7.360 1.00 0.00 C ATOM 103 SG CYS A 7 1.744 -0.454 -6.595 1.00 0.00 S ATOM 0 H CYS A 7 4.588 -1.682 -4.791 1.00 0.00 H new ATOM 0 HA CYS A 7 5.133 -1.626 -7.655 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.016 -1.298 -8.435 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.769 -2.525 -7.208 1.00 0.00 H new ATOM 0 HG CYS A 7 2.291 0.387 -5.768 1.00 0.00 H new ATOM 108 N PRO A 8 5.644 0.832 -7.485 1.00 0.00 N ATOM 109 CA PRO A 8 6.048 2.265 -7.427 1.00 0.00 C ATOM 110 C PRO A 8 4.887 3.281 -7.471 1.00 0.00 C ATOM 111 O PRO A 8 4.957 4.303 -8.167 1.00 0.00 O ATOM 112 CB PRO A 8 6.947 2.424 -8.662 1.00 0.00 C ATOM 113 CG PRO A 8 7.451 1.060 -8.952 1.00 0.00 C ATOM 114 CD PRO A 8 6.344 0.129 -8.560 1.00 0.00 C ATOM 0 HA PRO A 8 6.527 2.484 -6.473 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.388 2.826 -9.507 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.768 3.114 -8.466 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.700 0.950 -10.008 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.359 0.849 -8.387 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.680 -0.075 -9.400 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.733 -0.831 -8.220 1.00 0.00 H new ATOM 122 N LYS A 9 3.827 2.996 -6.701 1.00 0.00 N ATOM 123 CA LYS A 9 2.672 3.871 -6.576 1.00 0.00 C ATOM 124 C LYS A 9 2.988 5.115 -5.728 1.00 0.00 C ATOM 125 O LYS A 9 2.479 6.189 -6.043 1.00 0.00 O ATOM 126 CB LYS A 9 1.462 3.063 -6.076 1.00 0.00 C ATOM 127 CG LYS A 9 0.128 3.529 -6.662 1.00 0.00 C ATOM 128 CD LYS A 9 -0.198 2.804 -7.962 1.00 0.00 C ATOM 129 CE LYS A 9 -1.526 3.265 -8.540 1.00 0.00 C ATOM 130 NZ LYS A 9 -1.837 2.586 -9.828 1.00 0.00 N1+ ATOM 0 H LYS A 9 3.755 2.143 -6.147 1.00 0.00 H new ATOM 0 HA LYS A 9 2.408 4.266 -7.557 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.610 2.012 -6.324 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.415 3.131 -4.989 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.668 3.355 -5.938 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.165 4.603 -6.843 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.596 2.981 -8.687 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.232 1.730 -7.782 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.323 3.066 -7.823 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.499 4.344 -8.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.750 2.928 -10.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.090 2.796 -10.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.888 1.559 -9.675 1.00 0.00 H new ATOM 260 N HIS A 16 -2.103 5.116 4.749 1.00 0.00 N ATOM 261 CA HIS A 16 -2.727 4.959 3.427 1.00 0.00 C ATOM 262 C HIS A 16 -2.114 3.797 2.653 1.00 0.00 C ATOM 263 O HIS A 16 -2.824 3.105 1.930 1.00 0.00 O ATOM 264 CB HIS A 16 -2.607 6.246 2.610 1.00 0.00 C ATOM 265 CG HIS A 16 -3.459 7.372 3.119 1.00 0.00 C ATOM 266 ND1 HIS A 16 -4.609 7.791 2.483 1.00 0.00 N ATOM 267 CD2 HIS A 16 -3.324 8.168 4.209 1.00 0.00 C ATOM 268 CE1 HIS A 16 -5.142 8.795 3.156 1.00 0.00 C ATOM 269 NE2 HIS A 16 -4.382 9.043 4.207 1.00 0.00 N ATOM 0 HA HIS A 16 -3.782 4.742 3.593 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -1.565 6.566 2.605 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.881 6.035 1.576 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.532 8.122 4.942 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.046 9.323 2.891 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.553 9.767 4.904 1.00 0.00 H new ATOM 278 N LEU A 17 -0.786 3.605 2.792 1.00 0.00 N ATOM 279 CA LEU A 17 -0.096 2.497 2.142 1.00 0.00 C ATOM 280 C LEU A 17 -0.366 1.176 2.859 1.00 0.00 C ATOM 281 O LEU A 17 -0.410 0.142 2.214 1.00 0.00 O ATOM 282 CB LEU A 17 1.424 2.705 2.052 1.00 0.00 C ATOM 283 CG LEU A 17 2.209 1.489 1.508 1.00 0.00 C ATOM 284 CD1 LEU A 17 2.134 1.395 -0.011 1.00 0.00 C ATOM 285 CD2 LEU A 17 3.643 1.519 1.976 1.00 0.00 C ATOM 0 H LEU A 17 -0.180 4.207 3.350 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.497 2.461 1.129 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.623 3.565 1.412 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.803 2.951 3.044 1.00 0.00 H new ATOM 0 HG LEU A 17 1.736 0.594 1.911 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.699 0.527 -0.350 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.093 1.293 -0.318 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.556 2.298 -0.453 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.173 0.653 1.580 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.122 2.432 1.622 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.671 1.494 3.065 1.00 0.00 H new ATOM 297 N SER A 18 -0.479 1.208 4.195 1.00 0.00 N ATOM 298 CA SER A 18 -0.768 -0.006 4.972 1.00 0.00 C ATOM 299 C SER A 18 -2.057 -0.651 4.463 1.00 0.00 C ATOM 300 O SER A 18 -2.049 -1.808 4.030 1.00 0.00 O ATOM 301 CB SER A 18 -0.874 0.305 6.470 1.00 0.00 C ATOM 302 OG SER A 18 0.362 0.770 6.983 1.00 0.00 O ATOM 0 H SER A 18 -0.376 2.054 4.756 1.00 0.00 H new ATOM 0 HA SER A 18 0.057 -0.705 4.839 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.646 1.057 6.635 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.181 -0.591 7.010 1.00 0.00 H new ATOM 0 HG SER A 18 0.268 0.963 7.939 1.00 0.00 H new ATOM 333 N HIS A 20 -3.263 0.666 0.956 1.00 0.00 N ATOM 334 CA HIS A 20 -2.629 0.393 -0.327 1.00 0.00 C ATOM 335 C HIS A 20 -2.112 -1.048 -0.470 1.00 0.00 C ATOM 336 O HIS A 20 -2.213 -1.657 -1.537 1.00 0.00 O ATOM 337 CB HIS A 20 -1.478 1.349 -0.523 1.00 0.00 C ATOM 338 CG HIS A 20 -0.811 1.133 -1.820 1.00 0.00 C ATOM 339 ND1 HIS A 20 -1.237 1.672 -3.008 1.00 0.00 N ATOM 340 CD2 HIS A 20 0.222 0.328 -2.112 1.00 0.00 C ATOM 341 CE1 HIS A 20 -0.464 1.168 -3.968 1.00 0.00 C ATOM 342 NE2 HIS A 20 0.440 0.360 -3.459 1.00 0.00 N ATOM 0 HA HIS A 20 -3.397 0.528 -1.088 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.842 2.375 -0.466 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.756 1.222 0.284 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.789 -0.251 -1.398 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.566 1.392 -5.020 1.00 0.00 H new ATOM 0 HE2 HIS A 20 1.163 -0.145 -3.971 1.00 0.00 H new ATOM 350 N ILE A 21 -1.509 -1.555 0.585 1.00 0.00 N ATOM 351 CA ILE A 21 -0.939 -2.881 0.562 1.00 0.00 C ATOM 352 C ILE A 21 -1.860 -3.918 1.200 1.00 0.00 C ATOM 353 O ILE A 21 -1.650 -5.118 1.034 1.00 0.00 O ATOM 354 CB ILE A 21 0.499 -2.896 1.151 1.00 0.00 C ATOM 355 CG1 ILE A 21 0.543 -2.701 2.678 1.00 0.00 C ATOM 356 CG2 ILE A 21 1.342 -1.864 0.464 1.00 0.00 C ATOM 357 CD1 ILE A 21 0.654 -3.995 3.456 1.00 0.00 C ATOM 0 H ILE A 21 -1.402 -1.064 1.473 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.845 -3.176 -0.483 1.00 0.00 H new ATOM 0 HB ILE A 21 0.903 -3.891 0.965 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.390 -2.063 2.929 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.357 -2.174 2.994 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.349 -1.880 0.882 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.388 -2.083 -0.603 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.903 -0.878 0.613 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.680 -3.777 4.524 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.206 -4.627 3.235 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.569 -4.514 3.170 1.00 0.00 H new ATOM 394 N THR A 23 -4.572 -3.433 -0.319 1.00 0.00 N ATOM 395 CA THR A 23 -4.712 -3.524 -1.781 1.00 0.00 C ATOM 396 C THR A 23 -3.737 -4.541 -2.347 1.00 0.00 C ATOM 397 O THR A 23 -4.128 -5.373 -3.172 1.00 0.00 O ATOM 398 CB THR A 23 -4.558 -2.153 -2.503 1.00 0.00 C ATOM 399 OG1 THR A 23 -5.149 -1.111 -1.716 1.00 0.00 O ATOM 400 CG2 THR A 23 -5.228 -2.176 -3.872 1.00 0.00 C ATOM 0 HA THR A 23 -5.732 -3.856 -1.973 1.00 0.00 H new ATOM 0 HB THR A 23 -3.492 -1.964 -2.632 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.190 -1.393 -0.778 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.105 -1.206 -4.354 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.769 -2.948 -4.489 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.290 -2.390 -3.754 1.00 0.00 H new ATOM 408 N HIS A 24 -2.463 -4.477 -1.916 1.00 0.00 N ATOM 409 CA HIS A 24 -1.460 -5.468 -2.353 1.00 0.00 C ATOM 410 C HIS A 24 -1.883 -6.841 -1.890 1.00 0.00 C ATOM 411 O HIS A 24 -1.576 -7.876 -2.487 1.00 0.00 O ATOM 412 CB HIS A 24 -0.078 -5.143 -1.806 1.00 0.00 C ATOM 413 CG HIS A 24 0.690 -4.201 -2.665 1.00 0.00 C ATOM 414 ND1 HIS A 24 1.640 -4.586 -3.599 1.00 0.00 N ATOM 415 CD2 HIS A 24 0.603 -2.856 -2.769 1.00 0.00 C ATOM 416 CE1 HIS A 24 2.057 -3.477 -4.216 1.00 0.00 C ATOM 417 NE2 HIS A 24 1.457 -2.444 -3.762 1.00 0.00 N ATOM 0 H HIS A 24 -2.108 -3.765 -1.278 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.402 -5.440 -3.441 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -0.181 -4.713 -0.810 1.00 0.00 H new ATOM 0 HB3 HIS A 24 0.488 -6.068 -1.697 1.00 0.00 H new ATOM 0 HD1 HIS A 24 1.960 -5.537 -3.781 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.030 -2.215 -2.173 1.00 0.00 H new ATOM 0 HE1 HIS A 24 2.803 -3.456 -4.996 1.00 0.00 H new