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= -6.17! USER MOD Set 1.2: A 7 CYS SG : rot 6:sc= -0.957 USER MOD Set 1.3: A 20 HIS : no HD1:sc= -4.27! C(o=-16!,f=-17!) USER MOD Set 1.4: A 24 HIS : no HE2:sc= -4.24 K(o=-16,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 24:sc= 0.306 USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 4 5.585 2.226 -1.384 1.00 0.00 N ATOM 60 CA CYS A 4 5.122 0.890 -1.682 1.00 0.00 C ATOM 61 C CYS A 4 6.250 -0.108 -1.865 1.00 0.00 C ATOM 62 O CYS A 4 7.319 0.214 -2.389 1.00 0.00 O ATOM 63 CB CYS A 4 4.270 0.979 -2.904 1.00 0.00 C ATOM 64 SG CYS A 4 3.952 -0.586 -3.684 1.00 0.00 S ATOM 0 HA CYS A 4 4.552 0.512 -0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.319 1.440 -2.638 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.754 1.640 -3.624 1.00 0.00 H new ATOM 0 HG CYS A 4 2.824 -1.065 -3.251 1.00 0.00 H new ATOM 69 N PRO A 5 5.983 -1.349 -1.414 1.00 0.00 N ATOM 70 CA PRO A 5 6.942 -2.454 -1.459 1.00 0.00 C ATOM 71 C PRO A 5 6.959 -3.284 -2.753 1.00 0.00 C ATOM 72 O PRO A 5 7.961 -3.946 -3.038 1.00 0.00 O ATOM 73 CB PRO A 5 6.416 -3.281 -0.298 1.00 0.00 C ATOM 74 CG PRO A 5 4.947 -3.215 -0.485 1.00 0.00 C ATOM 75 CD PRO A 5 4.706 -1.775 -0.753 1.00 0.00 C ATOM 0 HA PRO A 5 7.975 -2.110 -1.410 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.782 -4.307 -0.334 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.720 -2.867 0.663 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.618 -3.840 -1.315 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.412 -3.555 0.402 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.843 -1.622 -1.401 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.519 -1.217 0.165 1.00 0.00 H new ATOM 83 N GLU A 6 5.868 -3.249 -3.529 1.00 0.00 N ATOM 84 CA GLU A 6 5.814 -4.074 -4.761 1.00 0.00 C ATOM 85 C GLU A 6 5.410 -3.281 -6.001 1.00 0.00 C ATOM 86 O GLU A 6 5.663 -3.730 -7.124 1.00 0.00 O ATOM 87 CB GLU A 6 4.911 -5.322 -4.620 1.00 0.00 C ATOM 88 CG GLU A 6 4.704 -5.820 -3.194 1.00 0.00 C ATOM 89 CD GLU A 6 4.343 -7.292 -3.137 1.00 0.00 C ATOM 90 OE1 GLU A 6 3.136 -7.609 -3.177 1.00 0.00 O ATOM 91 OE2 GLU A 6 5.268 -8.126 -3.052 1.00 0.00 O1- ATOM 0 H GLU A 6 5.038 -2.686 -3.345 1.00 0.00 H new ATOM 0 HA GLU A 6 6.840 -4.414 -4.899 1.00 0.00 H new ATOM 0 HB2 GLU A 6 3.937 -5.096 -5.053 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.342 -6.130 -5.210 1.00 0.00 H new ATOM 0 HG2 GLU A 6 5.614 -5.650 -2.618 1.00 0.00 H new ATOM 0 HG3 GLU A 6 3.914 -5.237 -2.721 1.00 0.00 H new ATOM 98 N CYS A 7 4.789 -2.111 -5.811 1.00 0.00 N ATOM 99 CA CYS A 7 4.392 -1.277 -6.956 1.00 0.00 C ATOM 100 C CYS A 7 4.681 0.218 -6.724 1.00 0.00 C ATOM 101 O CYS A 7 4.109 0.826 -5.831 1.00 0.00 O ATOM 102 CB CYS A 7 2.940 -1.496 -7.427 1.00 0.00 C ATOM 103 SG CYS A 7 1.648 -0.530 -6.597 1.00 0.00 S ATOM 0 H CYS A 7 4.554 -1.725 -4.897 1.00 0.00 H new ATOM 0 HA CYS A 7 5.026 -1.620 -7.773 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.894 -1.277 -8.494 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.701 -2.553 -7.308 1.00 0.00 H new ATOM 0 HG CYS A 7 2.198 0.321 -5.783 1.00 0.00 H new ATOM 108 N PRO A 8 5.572 0.824 -7.565 1.00 0.00 N ATOM 109 CA PRO A 8 5.987 2.255 -7.495 1.00 0.00 C ATOM 110 C PRO A 8 4.837 3.284 -7.512 1.00 0.00 C ATOM 111 O PRO A 8 4.914 4.317 -8.192 1.00 0.00 O ATOM 112 CB PRO A 8 6.874 2.422 -8.738 1.00 0.00 C ATOM 113 CG PRO A 8 7.377 1.060 -9.036 1.00 0.00 C ATOM 114 CD PRO A 8 6.270 0.126 -8.646 1.00 0.00 C ATOM 0 HA PRO A 8 6.477 2.457 -6.542 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.306 2.825 -9.577 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.695 3.113 -8.547 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.624 0.956 -10.093 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.286 0.846 -8.474 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.604 -0.074 -9.485 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.660 -0.836 -8.312 1.00 0.00 H new ATOM 122 N LYS A 9 3.782 3.000 -6.740 1.00 0.00 N ATOM 123 CA LYS A 9 2.639 3.888 -6.590 1.00 0.00 C ATOM 124 C LYS A 9 2.994 5.123 -5.743 1.00 0.00 C ATOM 125 O LYS A 9 2.526 6.214 -6.064 1.00 0.00 O ATOM 126 CB LYS A 9 1.426 3.095 -6.073 1.00 0.00 C ATOM 127 CG LYS A 9 0.083 3.604 -6.601 1.00 0.00 C ATOM 128 CD LYS A 9 -0.296 2.938 -7.917 1.00 0.00 C ATOM 129 CE LYS A 9 -1.632 3.445 -8.434 1.00 0.00 C ATOM 130 NZ LYS A 9 -2.012 2.799 -9.721 1.00 0.00 N1+ ATOM 0 H LYS A 9 3.703 2.138 -6.200 1.00 0.00 H new ATOM 0 HA LYS A 9 2.356 4.289 -7.563 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.542 2.048 -6.353 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.416 3.134 -4.984 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.694 3.414 -5.861 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.133 4.684 -6.741 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.479 3.130 -8.659 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.345 1.858 -7.779 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.405 3.254 -7.690 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.582 4.525 -8.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.929 3.172 -10.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.287 3.002 -10.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.085 1.771 -9.585 1.00 0.00 H new ATOM 260 N HIS A 16 -2.118 5.248 4.653 1.00 0.00 N ATOM 261 CA HIS A 16 -2.662 5.092 3.296 1.00 0.00 C ATOM 262 C HIS A 16 -2.038 3.894 2.576 1.00 0.00 C ATOM 263 O HIS A 16 -2.735 3.192 1.848 1.00 0.00 O ATOM 264 CB HIS A 16 -2.442 6.372 2.482 1.00 0.00 C ATOM 265 CG HIS A 16 -3.446 6.578 1.387 1.00 0.00 C ATOM 266 ND1 HIS A 16 -4.515 7.443 1.497 1.00 0.00 N ATOM 267 CD2 HIS A 16 -3.537 6.025 0.154 1.00 0.00 C ATOM 268 CE1 HIS A 16 -5.219 7.414 0.380 1.00 0.00 C ATOM 269 NE2 HIS A 16 -4.648 6.563 -0.451 1.00 0.00 N ATOM 0 HA HIS A 16 -3.732 4.908 3.387 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -2.473 7.229 3.155 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -1.444 6.346 2.045 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.863 5.298 -0.274 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.111 7.989 0.181 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.978 6.340 -1.390 1.00 0.00 H new ATOM 278 N LEU A 17 -0.721 3.684 2.766 1.00 0.00 N ATOM 279 CA LEU A 17 -0.027 2.550 2.165 1.00 0.00 C ATOM 280 C LEU A 17 -0.329 1.246 2.902 1.00 0.00 C ATOM 281 O LEU A 17 -0.405 0.205 2.271 1.00 0.00 O ATOM 282 CB LEU A 17 1.498 2.751 2.113 1.00 0.00 C ATOM 283 CG LEU A 17 2.300 1.524 1.617 1.00 0.00 C ATOM 284 CD1 LEU A 17 2.224 1.362 0.101 1.00 0.00 C ATOM 285 CD2 LEU A 17 3.733 1.603 2.077 1.00 0.00 C ATOM 0 H LEU A 17 -0.125 4.289 3.331 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.404 2.485 1.144 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.716 3.597 1.461 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.849 3.017 3.110 1.00 0.00 H new ATOM 0 HG LEU A 17 1.841 0.638 2.057 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.802 0.488 -0.201 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.184 1.231 -0.199 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.632 2.251 -0.381 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.279 0.731 1.718 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.193 2.508 1.680 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.765 1.627 3.166 1.00 0.00 H new ATOM 297 N SER A 18 -0.443 1.298 4.239 1.00 0.00 N ATOM 298 CA SER A 18 -0.752 0.101 5.038 1.00 0.00 C ATOM 299 C SER A 18 -2.037 -0.556 4.535 1.00 0.00 C ATOM 300 O SER A 18 -2.036 -1.739 4.187 1.00 0.00 O ATOM 301 CB SER A 18 -0.873 0.440 6.527 1.00 0.00 C ATOM 302 OG SER A 18 0.346 0.956 7.031 1.00 0.00 O ATOM 0 H SER A 18 -0.327 2.151 4.787 1.00 0.00 H new ATOM 0 HA SER A 18 0.073 -0.602 4.922 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.669 1.170 6.674 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.152 -0.453 7.085 1.00 0.00 H new ATOM 0 HG SER A 18 0.244 1.167 7.983 1.00 0.00 H new ATOM 333 N HIS A 20 -3.214 0.727 0.951 1.00 0.00 N ATOM 334 CA HIS A 20 -2.565 0.443 -0.322 1.00 0.00 C ATOM 335 C HIS A 20 -2.078 -1.009 -0.457 1.00 0.00 C ATOM 336 O HIS A 20 -2.218 -1.636 -1.508 1.00 0.00 O ATOM 337 CB HIS A 20 -1.392 1.372 -0.494 1.00 0.00 C ATOM 338 CG HIS A 20 -0.720 1.148 -1.784 1.00 0.00 C ATOM 339 ND1 HIS A 20 -1.144 1.690 -2.970 1.00 0.00 N ATOM 340 CD2 HIS A 20 0.296 0.322 -2.077 1.00 0.00 C ATOM 341 CE1 HIS A 20 -0.389 1.169 -3.932 1.00 0.00 C ATOM 342 NE2 HIS A 20 0.505 0.347 -3.430 1.00 0.00 N ATOM 0 HA HIS A 20 -3.315 0.596 -1.098 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.732 2.406 -0.433 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.683 1.221 0.320 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.856 -0.265 -1.364 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.496 1.391 -4.984 1.00 0.00 H new ATOM 0 HE2 HIS A 20 1.215 -0.171 -3.947 1.00 0.00 H new ATOM 350 N ILE A 21 -1.453 -1.505 0.590 1.00 0.00 N ATOM 351 CA ILE A 21 -0.905 -2.838 0.583 1.00 0.00 C ATOM 352 C ILE A 21 -1.871 -3.857 1.177 1.00 0.00 C ATOM 353 O ILE A 21 -1.804 -5.035 0.844 1.00 0.00 O ATOM 354 CB ILE A 21 0.504 -2.881 1.233 1.00 0.00 C ATOM 355 CG1 ILE A 21 0.496 -2.631 2.753 1.00 0.00 C ATOM 356 CG2 ILE A 21 1.397 -1.904 0.546 1.00 0.00 C ATOM 357 CD1 ILE A 21 0.515 -3.896 3.585 1.00 0.00 C ATOM 0 H ILE A 21 -1.313 -0.997 1.463 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.769 -3.131 -0.458 1.00 0.00 H new ATOM 0 HB ILE A 21 0.881 -3.896 1.104 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.362 -2.023 3.015 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.391 -2.052 3.011 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.387 -1.933 1.001 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.476 -2.163 -0.510 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.982 -0.901 0.644 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.508 -3.636 4.643 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.364 -4.497 3.353 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.415 -4.467 3.358 1.00 0.00 H new ATOM 394 N THR A 23 -4.512 -3.404 -0.262 1.00 0.00 N ATOM 395 CA THR A 23 -4.662 -3.533 -1.718 1.00 0.00 C ATOM 396 C THR A 23 -3.682 -4.547 -2.286 1.00 0.00 C ATOM 397 O THR A 23 -4.073 -5.389 -3.101 1.00 0.00 O ATOM 398 CB THR A 23 -4.532 -2.168 -2.460 1.00 0.00 C ATOM 399 OG1 THR A 23 -5.184 -1.137 -1.710 1.00 0.00 O ATOM 400 CG2 THR A 23 -5.153 -2.234 -3.846 1.00 0.00 C ATOM 0 HA THR A 23 -5.676 -3.895 -1.891 1.00 0.00 H new ATOM 0 HB THR A 23 -3.470 -1.945 -2.559 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.228 -1.397 -0.766 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.047 -1.268 -4.339 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.647 -2.999 -4.435 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.211 -2.483 -3.759 1.00 0.00 H new ATOM 408 N HIS A 24 -2.409 -4.470 -1.868 1.00 0.00 N ATOM 409 CA HIS A 24 -1.389 -5.434 -2.326 1.00 0.00 C ATOM 410 C HIS A 24 -1.764 -6.845 -1.954 1.00 0.00 C ATOM 411 O HIS A 24 -1.393 -7.812 -2.626 1.00 0.00 O ATOM 412 CB HIS A 24 -0.023 -5.116 -1.738 1.00 0.00 C ATOM 413 CG HIS A 24 0.773 -4.182 -2.578 1.00 0.00 C ATOM 414 ND1 HIS A 24 1.803 -4.566 -3.423 1.00 0.00 N ATOM 415 CD2 HIS A 24 0.636 -2.853 -2.753 1.00 0.00 C ATOM 416 CE1 HIS A 24 2.213 -3.471 -4.066 1.00 0.00 C ATOM 417 NE2 HIS A 24 1.533 -2.449 -3.705 1.00 0.00 N ATOM 0 H HIS A 24 -2.062 -3.761 -1.222 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.341 -5.348 -3.412 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -0.153 -4.682 -0.747 1.00 0.00 H new ATOM 0 HB3 HIS A 24 0.535 -6.044 -1.609 1.00 0.00 H new ATOM 0 HD1 HIS A 24 2.177 -5.509 -3.533 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.062 -2.215 -2.231 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.011 -3.450 -4.793 1.00 0.00 H new