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= -7.78! USER MOD Set 1.2: A 7 CYS SG : rot 13:sc= 0.115 USER MOD Set 1.3: A 20 HIS : no HD1:sc= -2.99! K(o=-16!,f=-17) USER MOD Set 1.4: A 24 HIS : no HE2:sc= -4.99! C(o=-16!,f=-21!) 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=-0.038) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 27:sc= 0.249 USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 4 5.515 2.238 -1.330 1.00 0.00 N ATOM 60 CA CYS A 4 5.068 0.901 -1.639 1.00 0.00 C ATOM 61 C CYS A 4 6.197 -0.100 -1.810 1.00 0.00 C ATOM 62 O CYS A 4 7.276 0.223 -2.314 1.00 0.00 O ATOM 63 CB CYS A 4 4.222 0.995 -2.867 1.00 0.00 C ATOM 64 SG CYS A 4 3.950 -0.565 -3.678 1.00 0.00 S ATOM 0 HA CYS A 4 4.497 0.514 -0.795 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.258 1.427 -2.599 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.695 1.681 -3.570 1.00 0.00 H new ATOM 0 HG CYS A 4 2.834 -1.083 -3.259 1.00 0.00 H new ATOM 69 N PRO A 5 5.917 -1.343 -1.370 1.00 0.00 N ATOM 70 CA PRO A 5 6.873 -2.450 -1.401 1.00 0.00 C ATOM 71 C PRO A 5 6.937 -3.257 -2.704 1.00 0.00 C ATOM 72 O PRO A 5 7.947 -3.921 -2.960 1.00 0.00 O ATOM 73 CB PRO A 5 6.320 -3.294 -0.262 1.00 0.00 C ATOM 74 CG PRO A 5 4.851 -3.209 -0.456 1.00 0.00 C ATOM 75 CD PRO A 5 4.623 -1.767 -0.737 1.00 0.00 C ATOM 0 HA PRO A 5 7.904 -2.107 -1.317 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.674 -4.324 -0.316 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.621 -2.904 0.710 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.518 -3.837 -1.282 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.309 -3.536 0.431 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.776 -1.614 -1.406 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.415 -1.205 0.174 1.00 0.00 H new ATOM 83 N GLU A 6 5.881 -3.204 -3.520 1.00 0.00 N ATOM 84 CA GLU A 6 5.872 -3.998 -4.773 1.00 0.00 C ATOM 85 C GLU A 6 5.509 -3.162 -5.987 1.00 0.00 C ATOM 86 O GLU A 6 5.899 -3.500 -7.110 1.00 0.00 O ATOM 87 CB GLU A 6 4.951 -5.230 -4.691 1.00 0.00 C ATOM 88 CG GLU A 6 5.071 -6.012 -3.396 1.00 0.00 C ATOM 89 CD GLU A 6 6.174 -7.054 -3.433 1.00 0.00 C ATOM 90 OE1 GLU A 6 5.894 -8.202 -3.836 1.00 0.00 O ATOM 91 OE2 GLU A 6 7.318 -6.720 -3.060 1.00 0.00 O1- ATOM 0 H GLU A 6 5.045 -2.644 -3.354 1.00 0.00 H new ATOM 0 HA GLU A 6 6.896 -4.351 -4.894 1.00 0.00 H new ATOM 0 HB2 GLU A 6 3.917 -4.906 -4.812 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.176 -5.894 -5.525 1.00 0.00 H new ATOM 0 HG2 GLU A 6 5.260 -5.319 -2.576 1.00 0.00 H new ATOM 0 HG3 GLU A 6 4.121 -6.504 -3.185 1.00 0.00 H new ATOM 98 N CYS A 7 4.767 -2.078 -5.769 1.00 0.00 N ATOM 99 CA CYS A 7 4.390 -1.194 -6.885 1.00 0.00 C ATOM 100 C CYS A 7 4.617 0.301 -6.573 1.00 0.00 C ATOM 101 O CYS A 7 3.897 0.878 -5.767 1.00 0.00 O ATOM 102 CB CYS A 7 2.977 -1.439 -7.445 1.00 0.00 C ATOM 103 SG CYS A 7 1.587 -0.665 -6.575 1.00 0.00 S ATOM 0 H CYS A 7 4.419 -1.790 -4.855 1.00 0.00 H new ATOM 0 HA CYS A 7 5.079 -1.473 -7.682 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.960 -1.095 -8.479 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.805 -2.515 -7.464 1.00 0.00 H new ATOM 0 HG CYS A 7 2.039 0.217 -5.733 1.00 0.00 H new ATOM 108 N PRO A 8 5.609 0.949 -7.258 1.00 0.00 N ATOM 109 CA PRO A 8 5.994 2.378 -7.072 1.00 0.00 C ATOM 110 C PRO A 8 4.848 3.402 -7.199 1.00 0.00 C ATOM 111 O PRO A 8 4.988 4.443 -7.856 1.00 0.00 O ATOM 112 CB PRO A 8 7.039 2.608 -8.173 1.00 0.00 C ATOM 113 CG PRO A 8 7.587 1.264 -8.469 1.00 0.00 C ATOM 114 CD PRO A 8 6.443 0.314 -8.281 1.00 0.00 C ATOM 0 HA PRO A 8 6.347 2.537 -6.053 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.587 3.054 -9.059 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.822 3.288 -7.838 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.975 1.214 -9.486 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.413 1.021 -7.800 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.891 0.167 -9.209 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.790 -0.668 -7.958 1.00 0.00 H new ATOM 122 N LYS A 9 3.722 3.103 -6.545 1.00 0.00 N ATOM 123 CA LYS A 9 2.565 3.987 -6.505 1.00 0.00 C ATOM 124 C LYS A 9 2.838 5.241 -5.648 1.00 0.00 C ATOM 125 O LYS A 9 2.404 6.329 -6.026 1.00 0.00 O ATOM 126 CB LYS A 9 1.319 3.186 -6.086 1.00 0.00 C ATOM 127 CG LYS A 9 0.003 3.710 -6.669 1.00 0.00 C ATOM 128 CD LYS A 9 -0.245 3.182 -8.077 1.00 0.00 C ATOM 129 CE LYS A 9 -1.551 3.709 -8.648 1.00 0.00 C ATOM 130 NZ LYS A 9 -1.802 3.199 -10.024 1.00 0.00 N1+ ATOM 0 H LYS A 9 3.592 2.234 -6.027 1.00 0.00 H new ATOM 0 HA LYS A 9 2.363 4.379 -7.502 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.450 2.148 -6.392 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.248 3.191 -4.998 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.823 3.418 -6.021 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.023 4.800 -6.688 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.581 3.473 -8.726 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.268 2.092 -8.059 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.375 3.418 -7.997 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.527 4.799 -8.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.702 3.582 -10.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.029 3.498 -10.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.851 2.160 -10.006 1.00 0.00 H new ATOM 260 N HIS A 16 -2.310 5.320 4.280 1.00 0.00 N ATOM 261 CA HIS A 16 -2.879 5.072 2.953 1.00 0.00 C ATOM 262 C HIS A 16 -2.175 3.908 2.256 1.00 0.00 C ATOM 263 O HIS A 16 -2.783 3.226 1.434 1.00 0.00 O ATOM 264 CB HIS A 16 -2.793 6.333 2.092 1.00 0.00 C ATOM 265 CG HIS A 16 -3.845 7.347 2.417 1.00 0.00 C ATOM 266 ND1 HIS A 16 -3.908 8.006 3.627 1.00 0.00 N ATOM 267 CD2 HIS A 16 -4.886 7.810 1.684 1.00 0.00 C ATOM 268 CE1 HIS A 16 -4.941 8.829 3.624 1.00 0.00 C ATOM 269 NE2 HIS A 16 -5.550 8.730 2.458 1.00 0.00 N ATOM 0 HA HIS A 16 -3.927 4.803 3.084 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -1.810 6.786 2.221 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.880 6.054 1.042 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.145 7.511 0.679 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.237 9.474 4.438 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -6.380 9.252 2.177 1.00 0.00 H new ATOM 278 N LEU A 17 -0.880 3.708 2.575 1.00 0.00 N ATOM 279 CA LEU A 17 -0.105 2.605 2.023 1.00 0.00 C ATOM 280 C LEU A 17 -0.382 1.298 2.762 1.00 0.00 C ATOM 281 O LEU A 17 -0.384 0.245 2.143 1.00 0.00 O ATOM 282 CB LEU A 17 1.405 2.888 2.056 1.00 0.00 C ATOM 283 CG LEU A 17 2.319 1.694 1.686 1.00 0.00 C ATOM 284 CD1 LEU A 17 2.195 1.303 0.212 1.00 0.00 C ATOM 285 CD2 LEU A 17 3.749 2.011 2.041 1.00 0.00 C ATOM 0 H LEU A 17 -0.357 4.305 3.216 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.421 2.505 0.985 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.617 3.710 1.372 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.671 3.229 3.057 1.00 0.00 H new ATOM 0 HG LEU A 17 1.989 0.832 2.266 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.855 0.461 0.002 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.165 1.019 -0.004 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.476 2.150 -0.414 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.385 1.166 1.778 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.073 2.895 1.491 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.824 2.202 3.111 1.00 0.00 H new ATOM 297 N SER A 18 -0.546 1.360 4.092 1.00 0.00 N ATOM 298 CA SER A 18 -0.841 0.159 4.887 1.00 0.00 C ATOM 299 C SER A 18 -2.131 -0.498 4.386 1.00 0.00 C ATOM 300 O SER A 18 -2.119 -1.662 3.971 1.00 0.00 O ATOM 301 CB SER A 18 -0.940 0.495 6.384 1.00 0.00 C ATOM 302 OG SER A 18 -1.144 -0.674 7.163 1.00 0.00 O ATOM 0 H SER A 18 -0.480 2.221 4.635 1.00 0.00 H new ATOM 0 HA SER A 18 -0.020 -0.547 4.764 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.027 0.995 6.708 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.761 1.192 6.549 1.00 0.00 H new ATOM 0 HG SER A 18 -1.201 -0.430 8.110 1.00 0.00 H new ATOM 333 N HIS A 20 -3.285 0.665 0.889 1.00 0.00 N ATOM 334 CA HIS A 20 -2.602 0.357 -0.360 1.00 0.00 C ATOM 335 C HIS A 20 -2.081 -1.087 -0.449 1.00 0.00 C ATOM 336 O HIS A 20 -2.172 -1.731 -1.494 1.00 0.00 O ATOM 337 CB HIS A 20 -1.450 1.305 -0.536 1.00 0.00 C ATOM 338 CG HIS A 20 -0.767 1.080 -1.817 1.00 0.00 C ATOM 339 ND1 HIS A 20 -1.184 1.611 -3.012 1.00 0.00 N ATOM 340 CD2 HIS A 20 0.264 0.269 -2.092 1.00 0.00 C ATOM 341 CE1 HIS A 20 -0.408 1.098 -3.963 1.00 0.00 C ATOM 342 NE2 HIS A 20 0.488 0.289 -3.442 1.00 0.00 N ATOM 0 HA HIS A 20 -3.342 0.469 -1.153 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.811 2.332 -0.489 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.743 1.178 0.283 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.825 -0.305 -1.369 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.501 1.316 -5.017 1.00 0.00 H new ATOM 0 HE2 HIS A 20 1.211 -0.225 -3.947 1.00 0.00 H new ATOM 350 N ILE A 21 -1.484 -1.556 0.626 1.00 0.00 N ATOM 351 CA ILE A 21 -0.912 -2.881 0.654 1.00 0.00 C ATOM 352 C ILE A 21 -1.845 -3.899 1.307 1.00 0.00 C ATOM 353 O ILE A 21 -1.605 -5.103 1.224 1.00 0.00 O ATOM 354 CB ILE A 21 0.512 -2.877 1.272 1.00 0.00 C ATOM 355 CG1 ILE A 21 0.523 -2.620 2.790 1.00 0.00 C ATOM 356 CG2 ILE A 21 1.374 -1.877 0.567 1.00 0.00 C ATOM 357 CD1 ILE A 21 0.629 -3.882 3.621 1.00 0.00 C ATOM 0 H ILE A 21 -1.383 -1.034 1.496 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.797 -3.207 -0.380 1.00 0.00 H new ATOM 0 HB ILE A 21 0.915 -3.880 1.131 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.360 -1.965 3.032 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.388 -2.089 3.066 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.371 -1.881 1.007 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.443 -2.137 -0.489 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.937 -0.884 0.669 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.631 -3.622 4.679 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.221 -4.530 3.408 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.554 -4.404 3.374 1.00 0.00 H new ATOM 394 N THR A 23 -4.505 -3.481 -0.340 1.00 0.00 N ATOM 395 CA THR A 23 -4.587 -3.618 -1.802 1.00 0.00 C ATOM 396 C THR A 23 -3.582 -4.645 -2.299 1.00 0.00 C ATOM 397 O THR A 23 -3.935 -5.505 -3.112 1.00 0.00 O ATOM 398 CB THR A 23 -4.417 -2.268 -2.557 1.00 0.00 C ATOM 399 OG1 THR A 23 -5.039 -1.210 -1.817 1.00 0.00 O ATOM 400 CG2 THR A 23 -5.040 -2.332 -3.945 1.00 0.00 C ATOM 0 HA THR A 23 -5.596 -3.966 -2.024 1.00 0.00 H new ATOM 0 HB THR A 23 -3.349 -2.076 -2.658 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.053 -1.441 -0.865 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.906 -1.375 -4.449 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.556 -3.118 -4.525 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.104 -2.549 -3.856 1.00 0.00 H new ATOM 408 N HIS A 24 -2.328 -4.559 -1.819 1.00 0.00 N ATOM 409 CA HIS A 24 -1.303 -5.556 -2.185 1.00 0.00 C ATOM 410 C HIS A 24 -1.718 -6.912 -1.669 1.00 0.00 C ATOM 411 O HIS A 24 -1.366 -7.969 -2.201 1.00 0.00 O ATOM 412 CB HIS A 24 0.064 -5.187 -1.623 1.00 0.00 C ATOM 413 CG HIS A 24 0.833 -4.238 -2.481 1.00 0.00 C ATOM 414 ND1 HIS A 24 1.896 -4.595 -3.303 1.00 0.00 N ATOM 415 CD2 HIS A 24 0.649 -2.915 -2.686 1.00 0.00 C ATOM 416 CE1 HIS A 24 2.276 -3.494 -3.958 1.00 0.00 C ATOM 417 NE2 HIS A 24 1.553 -2.495 -3.630 1.00 0.00 N ATOM 0 H HIS A 24 -2.003 -3.825 -1.189 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.221 -5.578 -3.272 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -0.067 -4.745 -0.636 1.00 0.00 H new ATOM 0 HB3 HIS A 24 0.649 -6.097 -1.489 1.00 0.00 H new ATOM 0 HD1 HIS A 24 2.309 -5.524 -3.390 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.084 -2.294 -2.192 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.087 -3.455 -4.670 1.00 0.00 H new