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= -8.82! USER MOD Set 1.2: A 7 CYS SG : rot 23:sc= -0.537 USER MOD Set 1.3: A 20 HIS : no HD1:sc= -3.66! K(o=-19!,f=-20) USER MOD Set 1.4: A 24 HIS : no HE2:sc= -5.52! C(o=-19!,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) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 27:sc= 0.287 USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 4 5.528 2.220 -1.346 1.00 0.00 N ATOM 60 CA CYS A 4 5.076 0.887 -1.665 1.00 0.00 C ATOM 61 C CYS A 4 6.199 -0.120 -1.836 1.00 0.00 C ATOM 62 O CYS A 4 7.280 0.196 -2.341 1.00 0.00 O ATOM 63 CB CYS A 4 4.235 0.990 -2.897 1.00 0.00 C ATOM 64 SG CYS A 4 3.919 -0.580 -3.679 1.00 0.00 S ATOM 0 HA CYS A 4 4.500 0.500 -0.824 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.284 1.456 -2.640 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.730 1.649 -3.611 1.00 0.00 H new ATOM 0 HG CYS A 4 2.788 -1.057 -3.252 1.00 0.00 H new ATOM 69 N PRO A 5 5.912 -1.363 -1.395 1.00 0.00 N ATOM 70 CA PRO A 5 6.862 -2.476 -1.430 1.00 0.00 C ATOM 71 C PRO A 5 6.911 -3.290 -2.731 1.00 0.00 C ATOM 72 O PRO A 5 7.914 -3.962 -2.992 1.00 0.00 O ATOM 73 CB PRO A 5 6.316 -3.310 -0.283 1.00 0.00 C ATOM 74 CG PRO A 5 4.845 -3.222 -0.466 1.00 0.00 C ATOM 75 CD PRO A 5 4.619 -1.782 -0.758 1.00 0.00 C ATOM 0 HA PRO A 5 7.896 -2.139 -1.357 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.667 -4.341 -0.333 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.625 -2.915 0.685 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.503 -3.856 -1.284 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.309 -3.539 0.429 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.772 -1.634 -1.428 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.412 -1.213 0.149 1.00 0.00 H new ATOM 83 N GLU A 6 5.848 -3.232 -3.536 1.00 0.00 N ATOM 84 CA GLU A 6 5.822 -4.028 -4.788 1.00 0.00 C ATOM 85 C GLU A 6 5.480 -3.178 -5.998 1.00 0.00 C ATOM 86 O GLU A 6 5.892 -3.497 -7.118 1.00 0.00 O ATOM 87 CB GLU A 6 4.876 -5.239 -4.702 1.00 0.00 C ATOM 88 CG GLU A 6 5.020 -6.047 -3.424 1.00 0.00 C ATOM 89 CD GLU A 6 6.097 -7.111 -3.517 1.00 0.00 C ATOM 90 OE1 GLU A 6 5.780 -8.242 -3.941 1.00 0.00 O ATOM 91 OE2 GLU A 6 7.259 -6.814 -3.166 1.00 0.00 O1- ATOM 0 H GLU A 6 5.017 -2.667 -3.363 1.00 0.00 H new ATOM 0 HA GLU A 6 6.835 -4.409 -4.914 1.00 0.00 H new ATOM 0 HB2 GLU A 6 3.847 -4.889 -4.784 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.060 -5.892 -5.555 1.00 0.00 H new ATOM 0 HG2 GLU A 6 5.252 -5.374 -2.599 1.00 0.00 H new ATOM 0 HG3 GLU A 6 4.067 -6.521 -3.191 1.00 0.00 H new ATOM 98 N CYS A 7 4.728 -2.101 -5.774 1.00 0.00 N ATOM 99 CA CYS A 7 4.376 -1.191 -6.878 1.00 0.00 C ATOM 100 C CYS A 7 4.606 0.290 -6.513 1.00 0.00 C ATOM 101 O CYS A 7 3.837 0.867 -5.752 1.00 0.00 O ATOM 102 CB CYS A 7 2.978 -1.412 -7.483 1.00 0.00 C ATOM 103 SG CYS A 7 1.562 -0.699 -6.602 1.00 0.00 S ATOM 0 H CYS A 7 4.355 -1.836 -4.862 1.00 0.00 H new ATOM 0 HA CYS A 7 5.073 -1.458 -7.672 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.982 -1.008 -8.496 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.815 -2.486 -7.569 1.00 0.00 H new ATOM 0 HG CYS A 7 1.966 0.287 -5.858 1.00 0.00 H new ATOM 108 N PRO A 8 5.648 0.933 -7.118 1.00 0.00 N ATOM 109 CA PRO A 8 6.063 2.337 -6.845 1.00 0.00 C ATOM 110 C PRO A 8 4.980 3.412 -7.047 1.00 0.00 C ATOM 111 O PRO A 8 5.231 4.457 -7.666 1.00 0.00 O ATOM 112 CB PRO A 8 7.226 2.563 -7.827 1.00 0.00 C ATOM 113 CG PRO A 8 7.700 1.207 -8.194 1.00 0.00 C ATOM 114 CD PRO A 8 6.486 0.333 -8.155 1.00 0.00 C ATOM 0 HA PRO A 8 6.314 2.445 -5.790 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.896 3.115 -8.707 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.023 3.146 -7.365 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.153 1.205 -9.185 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.459 0.855 -7.496 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.977 0.315 -9.118 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.744 -0.698 -7.912 1.00 0.00 H new ATOM 122 N LYS A 9 3.778 3.167 -6.509 1.00 0.00 N ATOM 123 CA LYS A 9 2.687 4.134 -6.569 1.00 0.00 C ATOM 124 C LYS A 9 2.969 5.367 -5.696 1.00 0.00 C ATOM 125 O LYS A 9 2.668 6.482 -6.122 1.00 0.00 O ATOM 126 CB LYS A 9 1.335 3.470 -6.281 1.00 0.00 C ATOM 127 CG LYS A 9 0.903 2.457 -7.337 1.00 0.00 C ATOM 128 CD LYS A 9 0.150 3.117 -8.487 1.00 0.00 C ATOM 129 CE LYS A 9 -0.275 2.099 -9.532 1.00 0.00 C ATOM 130 NZ LYS A 9 -1.011 2.735 -10.660 1.00 0.00 N1+ ATOM 0 H LYS A 9 3.541 2.301 -6.026 1.00 0.00 H new ATOM 0 HA LYS A 9 2.623 4.510 -7.590 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.386 2.971 -5.313 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.572 4.244 -6.201 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.781 1.943 -7.727 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.269 1.700 -6.875 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.730 3.631 -8.100 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.783 3.874 -8.951 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.606 1.585 -9.917 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.907 1.343 -9.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.283 2.007 -11.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.865 3.204 -10.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.399 3.438 -11.121 1.00 0.00 H new ATOM 260 N HIS A 16 -2.232 5.308 4.329 1.00 0.00 N ATOM 261 CA HIS A 16 -2.813 5.083 3.000 1.00 0.00 C ATOM 262 C HIS A 16 -2.151 3.893 2.308 1.00 0.00 C ATOM 263 O HIS A 16 -2.811 3.172 1.564 1.00 0.00 O ATOM 264 CB HIS A 16 -2.676 6.334 2.128 1.00 0.00 C ATOM 265 CG HIS A 16 -3.506 7.492 2.593 1.00 0.00 C ATOM 266 ND1 HIS A 16 -2.993 8.537 3.333 1.00 0.00 N ATOM 267 CD2 HIS A 16 -4.821 7.767 2.419 1.00 0.00 C ATOM 268 CE1 HIS A 16 -3.955 9.404 3.594 1.00 0.00 C ATOM 269 NE2 HIS A 16 -5.073 8.960 3.049 1.00 0.00 N ATOM 0 HA HIS A 16 -3.872 4.862 3.135 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -1.629 6.636 2.105 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.958 6.085 1.105 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.537 7.161 1.884 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -3.846 10.319 4.157 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -5.978 9.428 3.090 1.00 0.00 H new ATOM 278 N LEU A 17 -0.833 3.718 2.536 1.00 0.00 N ATOM 279 CA LEU A 17 -0.089 2.595 1.980 1.00 0.00 C ATOM 280 C LEU A 17 -0.378 1.291 2.725 1.00 0.00 C ATOM 281 O LEU A 17 -0.383 0.237 2.110 1.00 0.00 O ATOM 282 CB LEU A 17 1.426 2.849 1.995 1.00 0.00 C ATOM 283 CG LEU A 17 2.305 1.636 1.616 1.00 0.00 C ATOM 284 CD1 LEU A 17 2.187 1.288 0.134 1.00 0.00 C ATOM 285 CD2 LEU A 17 3.741 1.895 1.997 1.00 0.00 C ATOM 0 H LEU A 17 -0.270 4.350 3.106 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.426 2.497 0.948 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.647 3.665 1.308 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.711 3.185 2.992 1.00 0.00 H new ATOM 0 HG LEU A 17 1.943 0.773 2.175 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.821 0.430 -0.090 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.151 1.045 -0.101 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.505 2.140 -0.466 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.351 1.033 1.725 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.104 2.777 1.470 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.808 2.062 3.072 1.00 0.00 H new ATOM 297 N SER A 18 -0.547 1.359 4.053 1.00 0.00 N ATOM 298 CA SER A 18 -0.848 0.161 4.851 1.00 0.00 C ATOM 299 C SER A 18 -2.140 -0.491 4.352 1.00 0.00 C ATOM 300 O SER A 18 -2.128 -1.650 3.927 1.00 0.00 O ATOM 301 CB SER A 18 -0.944 0.498 6.348 1.00 0.00 C ATOM 302 OG SER A 18 -1.182 -0.665 7.126 1.00 0.00 O ATOM 0 H SER A 18 -0.481 2.222 4.593 1.00 0.00 H new ATOM 0 HA SER A 18 -0.029 -0.548 4.728 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.020 0.974 6.675 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.747 1.217 6.510 1.00 0.00 H new ATOM 0 HG SER A 18 -1.236 -0.419 8.073 1.00 0.00 H new ATOM 333 N HIS A 20 -3.296 0.658 0.864 1.00 0.00 N ATOM 334 CA HIS A 20 -2.611 0.349 -0.382 1.00 0.00 C ATOM 335 C HIS A 20 -2.093 -1.097 -0.471 1.00 0.00 C ATOM 336 O HIS A 20 -2.183 -1.742 -1.515 1.00 0.00 O ATOM 337 CB HIS A 20 -1.457 1.291 -0.550 1.00 0.00 C ATOM 338 CG HIS A 20 -0.780 1.070 -1.833 1.00 0.00 C ATOM 339 ND1 HIS A 20 -1.214 1.592 -3.023 1.00 0.00 N ATOM 340 CD2 HIS A 20 0.251 0.262 -2.115 1.00 0.00 C ATOM 341 CE1 HIS A 20 -0.448 1.076 -3.979 1.00 0.00 C ATOM 342 NE2 HIS A 20 0.459 0.276 -3.465 1.00 0.00 N ATOM 0 HA HIS A 20 -3.348 0.464 -1.177 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.812 2.320 -0.495 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.749 1.154 0.267 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.822 -0.306 -1.395 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.556 1.285 -5.033 1.00 0.00 H new ATOM 0 HE2 HIS A 20 1.179 -0.235 -3.975 1.00 0.00 H new ATOM 350 N ILE A 21 -1.500 -1.566 0.607 1.00 0.00 N ATOM 351 CA ILE A 21 -0.929 -2.892 0.637 1.00 0.00 C ATOM 352 C ILE A 21 -1.858 -3.905 1.305 1.00 0.00 C ATOM 353 O ILE A 21 -1.615 -5.109 1.237 1.00 0.00 O ATOM 354 CB ILE A 21 0.500 -2.887 1.243 1.00 0.00 C ATOM 355 CG1 ILE A 21 0.522 -2.629 2.762 1.00 0.00 C ATOM 356 CG2 ILE A 21 1.357 -1.885 0.532 1.00 0.00 C ATOM 357 CD1 ILE A 21 0.642 -3.890 3.592 1.00 0.00 C ATOM 0 H ILE A 21 -1.402 -1.044 1.478 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.823 -3.223 -0.396 1.00 0.00 H new ATOM 0 HB ILE A 21 0.902 -3.890 1.098 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.357 -1.969 2.997 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.390 -2.103 3.046 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.357 -1.889 0.965 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.418 -2.143 -0.525 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.920 -0.892 0.638 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.651 -3.629 4.650 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.206 -4.543 3.386 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.568 -4.406 3.337 1.00 0.00 H new ATOM 394 N THR A 23 -4.530 -3.495 -0.337 1.00 0.00 N ATOM 395 CA THR A 23 -4.620 -3.638 -1.798 1.00 0.00 C ATOM 396 C THR A 23 -3.619 -4.669 -2.295 1.00 0.00 C ATOM 397 O THR A 23 -3.977 -5.536 -3.097 1.00 0.00 O ATOM 398 CB THR A 23 -4.449 -2.290 -2.556 1.00 0.00 C ATOM 399 OG1 THR A 23 -5.075 -1.230 -1.822 1.00 0.00 O ATOM 400 CG2 THR A 23 -5.067 -2.358 -3.946 1.00 0.00 C ATOM 0 HA THR A 23 -5.630 -3.986 -2.016 1.00 0.00 H new ATOM 0 HB THR A 23 -3.380 -2.098 -2.653 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.089 -1.456 -0.869 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.932 -1.402 -4.451 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.581 -3.145 -4.522 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.132 -2.576 -3.861 1.00 0.00 H new ATOM 408 N HIS A 24 -2.361 -4.576 -1.826 1.00 0.00 N ATOM 409 CA HIS A 24 -1.338 -5.575 -2.192 1.00 0.00 C ATOM 410 C HIS A 24 -1.747 -6.927 -1.661 1.00 0.00 C ATOM 411 O HIS A 24 -1.398 -7.988 -2.186 1.00 0.00 O ATOM 412 CB HIS A 24 0.034 -5.199 -1.646 1.00 0.00 C ATOM 413 CG HIS A 24 0.793 -4.252 -2.517 1.00 0.00 C ATOM 414 ND1 HIS A 24 1.827 -4.618 -3.370 1.00 0.00 N ATOM 415 CD2 HIS A 24 0.626 -2.925 -2.701 1.00 0.00 C ATOM 416 CE1 HIS A 24 2.209 -3.515 -4.023 1.00 0.00 C ATOM 417 NE2 HIS A 24 1.513 -2.509 -3.664 1.00 0.00 N ATOM 0 H HIS A 24 -2.032 -3.836 -1.206 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.266 -5.606 -3.279 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -0.088 -4.751 -0.660 1.00 0.00 H new ATOM 0 HB3 HIS A 24 0.623 -6.107 -1.513 1.00 0.00 H new ATOM 0 HD1 HIS A 24 2.221 -5.553 -3.478 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.083 -2.298 -2.181 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.001 -3.481 -4.756 1.00 0.00 H new