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 93:sc= -6.45! USER MOD Set 1.2: A 7 CYS SG : rot 4:sc= -1.1 USER MOD Set 1.3: A 20 HIS : no HD1:sc= -4.74! C(o=-17!,f=-17!) USER MOD Set 1.4: A 24 HIS : no HE2:sc= -4.45! C(o=-17!,f=-24!) 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=-0.0015) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 21:sc= 0.237 USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 4 5.509 2.260 -1.249 1.00 0.00 N ATOM 60 CA CYS A 4 5.082 0.917 -1.563 1.00 0.00 C ATOM 61 C CYS A 4 6.225 -0.071 -1.711 1.00 0.00 C ATOM 62 O CYS A 4 7.306 0.259 -2.206 1.00 0.00 O ATOM 63 CB CYS A 4 4.272 1.002 -2.814 1.00 0.00 C ATOM 64 SG CYS A 4 3.939 -0.580 -3.566 1.00 0.00 S ATOM 0 HA CYS A 4 4.496 0.527 -0.731 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.325 1.493 -2.590 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.796 1.632 -3.533 1.00 0.00 H new ATOM 0 HG CYS A 4 2.795 -1.030 -3.142 1.00 0.00 H new ATOM 69 N PRO A 5 5.955 -1.314 -1.265 1.00 0.00 N ATOM 70 CA PRO A 5 6.923 -2.414 -1.286 1.00 0.00 C ATOM 71 C PRO A 5 6.960 -3.256 -2.572 1.00 0.00 C ATOM 72 O PRO A 5 7.972 -3.913 -2.841 1.00 0.00 O ATOM 73 CB PRO A 5 6.384 -3.233 -0.125 1.00 0.00 C ATOM 74 CG PRO A 5 4.918 -3.184 -0.341 1.00 0.00 C ATOM 75 CD PRO A 5 4.666 -1.748 -0.631 1.00 0.00 C ATOM 0 HA PRO A 5 7.954 -2.065 -1.226 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.761 -4.255 -0.142 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.666 -2.805 0.837 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.611 -3.822 -1.170 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.370 -3.519 0.539 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.818 -1.612 -1.302 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.449 -1.183 0.275 1.00 0.00 H new ATOM 83 N GLU A 6 5.876 -3.239 -3.360 1.00 0.00 N ATOM 84 CA GLU A 6 5.840 -4.074 -4.585 1.00 0.00 C ATOM 85 C GLU A 6 5.473 -3.284 -5.840 1.00 0.00 C ATOM 86 O GLU A 6 5.749 -3.743 -6.953 1.00 0.00 O ATOM 87 CB GLU A 6 4.920 -5.313 -4.453 1.00 0.00 C ATOM 88 CG GLU A 6 4.664 -5.786 -3.026 1.00 0.00 C ATOM 89 CD GLU A 6 4.278 -7.251 -2.960 1.00 0.00 C ATOM 90 OE1 GLU A 6 5.178 -8.094 -2.766 1.00 0.00 O ATOM 91 OE2 GLU A 6 3.075 -7.555 -3.103 1.00 0.00 O1- ATOM 0 H GLU A 6 5.039 -2.682 -3.188 1.00 0.00 H new ATOM 0 HA GLU A 6 6.864 -4.428 -4.699 1.00 0.00 H new ATOM 0 HB2 GLU A 6 3.962 -5.085 -4.920 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.362 -6.135 -5.017 1.00 0.00 H new ATOM 0 HG2 GLU A 6 5.559 -5.622 -2.426 1.00 0.00 H new ATOM 0 HG3 GLU A 6 3.870 -5.184 -2.584 1.00 0.00 H new ATOM 98 N CYS A 7 4.858 -2.109 -5.672 1.00 0.00 N ATOM 99 CA CYS A 7 4.500 -1.274 -6.830 1.00 0.00 C ATOM 100 C CYS A 7 4.769 0.222 -6.577 1.00 0.00 C ATOM 101 O CYS A 7 4.147 0.822 -5.711 1.00 0.00 O ATOM 102 CB CYS A 7 3.067 -1.496 -7.355 1.00 0.00 C ATOM 103 SG CYS A 7 1.738 -0.545 -6.565 1.00 0.00 S ATOM 0 H CYS A 7 4.601 -1.718 -4.766 1.00 0.00 H new ATOM 0 HA CYS A 7 5.165 -1.612 -7.624 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.058 -1.268 -8.421 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.830 -2.555 -7.254 1.00 0.00 H new ATOM 0 HG CYS A 7 2.249 0.277 -5.698 1.00 0.00 H new ATOM 108 N PRO A 8 5.695 0.843 -7.369 1.00 0.00 N ATOM 109 CA PRO A 8 6.091 2.276 -7.262 1.00 0.00 C ATOM 110 C PRO A 8 4.929 3.287 -7.349 1.00 0.00 C ATOM 111 O PRO A 8 5.021 4.311 -8.041 1.00 0.00 O ATOM 112 CB PRO A 8 7.054 2.461 -8.445 1.00 0.00 C ATOM 113 CG PRO A 8 7.575 1.104 -8.735 1.00 0.00 C ATOM 114 CD PRO A 8 6.448 0.165 -8.424 1.00 0.00 C ATOM 0 HA PRO A 8 6.520 2.479 -6.281 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.540 2.879 -9.310 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.862 3.148 -8.192 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.882 1.016 -9.777 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.450 0.881 -8.125 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.828 -0.017 -9.302 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.818 -0.804 -8.089 1.00 0.00 H new ATOM 122 N LYS A 9 3.845 2.997 -6.620 1.00 0.00 N ATOM 123 CA LYS A 9 2.681 3.866 -6.537 1.00 0.00 C ATOM 124 C LYS A 9 2.961 5.122 -5.694 1.00 0.00 C ATOM 125 O LYS A 9 2.463 6.190 -6.046 1.00 0.00 O ATOM 126 CB LYS A 9 1.460 3.056 -6.073 1.00 0.00 C ATOM 127 CG LYS A 9 0.136 3.532 -6.675 1.00 0.00 C ATOM 128 CD LYS A 9 -0.147 2.865 -8.017 1.00 0.00 C ATOM 129 CE LYS A 9 -1.458 3.350 -8.615 1.00 0.00 C ATOM 130 NZ LYS A 9 -1.735 2.715 -9.933 1.00 0.00 N1+ ATOM 0 H LYS A 9 3.757 2.143 -6.069 1.00 0.00 H new ATOM 0 HA LYS A 9 2.446 4.251 -7.529 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.611 2.008 -6.334 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.393 3.108 -4.986 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.677 3.315 -5.982 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.164 4.614 -6.805 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.669 3.075 -8.708 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.184 1.783 -7.886 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.274 3.130 -7.927 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.424 4.433 -8.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.637 3.072 -10.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.969 2.946 -10.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.793 1.683 -9.816 1.00 0.00 H new ATOM 260 N HIS A 16 -2.074 5.153 4.641 1.00 0.00 N ATOM 261 CA HIS A 16 -2.695 5.003 3.321 1.00 0.00 C ATOM 262 C HIS A 16 -2.077 3.836 2.553 1.00 0.00 C ATOM 263 O HIS A 16 -2.765 3.178 1.773 1.00 0.00 O ATOM 264 CB HIS A 16 -2.559 6.296 2.512 1.00 0.00 C ATOM 265 CG HIS A 16 -3.479 7.393 2.963 1.00 0.00 C ATOM 266 ND1 HIS A 16 -4.476 7.912 2.164 1.00 0.00 N ATOM 267 CD2 HIS A 16 -3.548 8.074 4.134 1.00 0.00 C ATOM 268 CE1 HIS A 16 -5.115 8.865 2.821 1.00 0.00 C ATOM 269 NE2 HIS A 16 -4.571 8.982 4.018 1.00 0.00 N ATOM 0 HA HIS A 16 -3.754 4.792 3.472 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -1.530 6.648 2.578 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.755 6.079 1.462 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.916 7.929 4.997 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.941 9.448 2.443 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.863 9.641 4.740 1.00 0.00 H new ATOM 278 N LEU A 17 -0.767 3.601 2.768 1.00 0.00 N ATOM 279 CA LEU A 17 -0.069 2.489 2.139 1.00 0.00 C ATOM 280 C LEU A 17 -0.358 1.173 2.855 1.00 0.00 C ATOM 281 O LEU A 17 -0.410 0.142 2.207 1.00 0.00 O ATOM 282 CB LEU A 17 1.452 2.697 2.086 1.00 0.00 C ATOM 283 CG LEU A 17 2.250 1.485 1.556 1.00 0.00 C ATOM 284 CD1 LEU A 17 2.159 1.364 0.041 1.00 0.00 C ATOM 285 CD2 LEU A 17 3.689 1.551 2.004 1.00 0.00 C ATOM 0 H LEU A 17 -0.181 4.174 3.375 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.448 2.446 1.118 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.666 3.560 1.455 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.807 2.939 3.088 1.00 0.00 H new ATOM 0 HG LEU A 17 1.798 0.589 1.981 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.734 0.499 -0.290 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.116 1.241 -0.252 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.561 2.266 -0.421 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.230 0.687 1.618 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.147 2.465 1.625 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.731 1.549 3.093 1.00 0.00 H new ATOM 297 N SER A 18 -0.473 1.199 4.193 1.00 0.00 N ATOM 298 CA SER A 18 -0.779 -0.019 4.960 1.00 0.00 C ATOM 299 C SER A 18 -2.080 -0.641 4.442 1.00 0.00 C ATOM 300 O SER A 18 -2.086 -1.793 3.998 1.00 0.00 O ATOM 301 CB SER A 18 -0.869 0.278 6.467 1.00 0.00 C ATOM 302 OG SER A 18 -1.169 -0.893 7.211 1.00 0.00 O ATOM 0 H SER A 18 -0.360 2.039 4.760 1.00 0.00 H new ATOM 0 HA SER A 18 0.033 -0.733 4.821 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.075 0.698 6.813 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.637 1.030 6.645 1.00 0.00 H new ATOM 0 HG SER A 18 -1.218 -0.671 8.164 1.00 0.00 H new ATOM 333 N HIS A 20 -3.250 0.684 0.941 1.00 0.00 N ATOM 334 CA HIS A 20 -2.604 0.397 -0.334 1.00 0.00 C ATOM 335 C HIS A 20 -2.097 -1.050 -0.469 1.00 0.00 C ATOM 336 O HIS A 20 -2.197 -1.662 -1.532 1.00 0.00 O ATOM 337 CB HIS A 20 -1.446 1.340 -0.524 1.00 0.00 C ATOM 338 CG HIS A 20 -0.774 1.111 -1.816 1.00 0.00 C ATOM 339 ND1 HIS A 20 -1.186 1.649 -3.009 1.00 0.00 N ATOM 340 CD2 HIS A 20 0.252 0.294 -2.096 1.00 0.00 C ATOM 341 CE1 HIS A 20 -0.410 1.136 -3.960 1.00 0.00 C ATOM 342 NE2 HIS A 20 0.481 0.321 -3.442 1.00 0.00 N ATOM 0 HA HIS A 20 -3.366 0.533 -1.102 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.801 2.369 -0.474 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.731 1.209 0.288 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.806 -0.289 -1.375 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.500 1.359 -5.013 1.00 0.00 H new ATOM 0 HE2 HIS A 20 1.204 -0.192 -3.947 1.00 0.00 H new ATOM 350 N ILE A 21 -1.503 -1.559 0.590 1.00 0.00 N ATOM 351 CA ILE A 21 -0.939 -2.888 0.575 1.00 0.00 C ATOM 352 C ILE A 21 -1.870 -3.920 1.208 1.00 0.00 C ATOM 353 O ILE A 21 -1.655 -5.123 1.061 1.00 0.00 O ATOM 354 CB ILE A 21 0.494 -2.907 1.176 1.00 0.00 C ATOM 355 CG1 ILE A 21 0.527 -2.705 2.703 1.00 0.00 C ATOM 356 CG2 ILE A 21 1.348 -1.881 0.493 1.00 0.00 C ATOM 357 CD1 ILE A 21 0.629 -3.996 3.487 1.00 0.00 C ATOM 0 H ILE A 21 -1.399 -1.066 1.477 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.839 -3.187 -0.468 1.00 0.00 H new ATOM 0 HB ILE A 21 0.893 -3.905 0.996 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.374 -2.068 2.958 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.374 -2.175 3.010 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.351 -1.900 0.919 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.402 -2.104 -0.573 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.912 -0.892 0.635 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.647 -3.773 4.554 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.231 -4.627 3.263 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.545 -4.519 3.210 1.00 0.00 H new ATOM 394 N THR A 23 -4.561 -3.411 -0.344 1.00 0.00 N ATOM 395 CA THR A 23 -4.681 -3.502 -1.807 1.00 0.00 C ATOM 396 C THR A 23 -3.702 -4.526 -2.357 1.00 0.00 C ATOM 397 O THR A 23 -4.083 -5.346 -3.198 1.00 0.00 O ATOM 398 CB THR A 23 -4.515 -2.133 -2.529 1.00 0.00 C ATOM 399 OG1 THR A 23 -5.122 -1.091 -1.754 1.00 0.00 O ATOM 400 CG2 THR A 23 -5.160 -2.163 -3.909 1.00 0.00 C ATOM 0 HA THR A 23 -5.700 -3.829 -2.014 1.00 0.00 H new ATOM 0 HB THR A 23 -3.448 -1.940 -2.639 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.208 -1.384 -0.823 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.030 -1.195 -4.392 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.688 -2.937 -4.514 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.224 -2.379 -3.809 1.00 0.00 H new ATOM 408 N HIS A 24 -2.438 -4.479 -1.896 1.00 0.00 N ATOM 409 CA HIS A 24 -1.439 -5.483 -2.314 1.00 0.00 C ATOM 410 C HIS A 24 -1.891 -6.849 -1.859 1.00 0.00 C ATOM 411 O HIS A 24 -1.589 -7.889 -2.452 1.00 0.00 O ATOM 412 CB HIS A 24 -0.059 -5.175 -1.746 1.00 0.00 C ATOM 413 CG HIS A 24 0.737 -4.234 -2.588 1.00 0.00 C ATOM 414 ND1 HIS A 24 1.750 -4.615 -3.456 1.00 0.00 N ATOM 415 CD2 HIS A 24 0.620 -2.895 -2.735 1.00 0.00 C ATOM 416 CE1 HIS A 24 2.171 -3.513 -4.081 1.00 0.00 C ATOM 417 NE2 HIS A 24 1.514 -2.486 -3.692 1.00 0.00 N ATOM 0 H HIS A 24 -2.088 -3.773 -1.248 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.359 -5.457 -3.401 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -0.172 -4.750 -0.749 1.00 0.00 H new ATOM 0 HB3 HIS A 24 0.495 -6.107 -1.634 1.00 0.00 H new ATOM 0 HD1 HIS A 24 2.107 -5.561 -3.591 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.061 -2.256 -2.192 1.00 0.00 H new ATOM 0 HE1 HIS A 24 2.961 -3.491 -4.817 1.00 0.00 H new