USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 101 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 Single : A 1 CYS N :NH3+ 156:sc= -4.5! (180deg=-5.94!) USER MOD Single : A 3 THR OG1 : rot -102:sc= -2! USER MOD Single : A 7 SER OG : rot -144:sc= 1.05 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HE2:sc= -19! C(o=-19!,f=-26!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.621 -3.903 -4.508 1.00 0.00 N ATOM 2 CA CYS A 1 2.000 -3.267 -3.214 1.00 0.00 C ATOM 3 C CYS A 1 3.432 -3.668 -2.877 1.00 0.00 C ATOM 4 O CYS A 1 4.025 -4.497 -3.567 1.00 0.00 O ATOM 5 CB CYS A 1 1.022 -3.735 -2.135 1.00 0.00 C ATOM 6 SG CYS A 1 -0.127 -4.911 -2.883 1.00 0.00 S ATOM 0 H1 CYS A 1 0.586 -3.994 -4.560 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.957 -3.314 -5.296 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.055 -4.846 -4.571 1.00 0.00 H new ATOM 0 HA CYS A 1 1.950 -2.180 -3.278 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.561 -4.202 -1.311 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.479 -2.886 -1.720 1.00 0.00 H new ATOM 13 N CYS A 2 3.997 -3.068 -1.835 1.00 0.00 N ATOM 14 CA CYS A 2 5.368 -3.369 -1.457 1.00 0.00 C ATOM 15 C CYS A 2 5.417 -4.358 -0.298 1.00 0.00 C ATOM 16 O CYS A 2 6.378 -5.114 -0.158 1.00 0.00 O ATOM 17 CB CYS A 2 6.080 -2.076 -1.068 1.00 0.00 C ATOM 18 SG CYS A 2 6.097 -0.945 -2.483 1.00 0.00 S ATOM 0 H CYS A 2 3.531 -2.379 -1.245 1.00 0.00 H new ATOM 0 HA CYS A 2 5.870 -3.827 -2.310 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.574 -1.610 -0.223 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.100 -2.292 -0.749 1.00 0.00 H new ATOM 23 N THR A 3 4.379 -4.351 0.529 1.00 0.00 N ATOM 24 CA THR A 3 4.324 -5.257 1.669 1.00 0.00 C ATOM 25 C THR A 3 2.918 -5.816 1.846 1.00 0.00 C ATOM 26 O THR A 3 2.526 -6.773 1.177 1.00 0.00 O ATOM 27 CB THR A 3 4.739 -4.520 2.947 1.00 0.00 C ATOM 28 OG1 THR A 3 3.720 -3.597 3.316 1.00 0.00 O ATOM 29 CG2 THR A 3 6.048 -3.768 2.703 1.00 0.00 C ATOM 0 H THR A 3 3.572 -3.735 0.434 1.00 0.00 H new ATOM 0 HA THR A 3 5.012 -6.081 1.481 1.00 0.00 H new ATOM 0 HB THR A 3 4.882 -5.242 3.751 1.00 0.00 H new ATOM 0 HG1 THR A 3 3.989 -2.691 3.056 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.342 -3.244 3.613 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.828 -4.476 2.424 1.00 0.00 H new ATOM 0 HG23 THR A 3 5.908 -3.046 1.898 1.00 0.00 H new ATOM 37 N ALA A 4 2.170 -5.204 2.750 1.00 0.00 N ATOM 38 CA ALA A 4 0.806 -5.624 3.029 1.00 0.00 C ATOM 39 C ALA A 4 -0.064 -4.400 3.256 1.00 0.00 C ATOM 40 O ALA A 4 -1.117 -4.243 2.632 1.00 0.00 O ATOM 41 CB ALA A 4 0.772 -6.524 4.267 1.00 0.00 C ATOM 0 H ALA A 4 2.487 -4.410 3.306 1.00 0.00 H new ATOM 0 HA ALA A 4 0.425 -6.187 2.177 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.255 -6.832 4.465 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.388 -7.406 4.092 1.00 0.00 H new ATOM 0 HB3 ALA A 4 1.159 -5.976 5.126 1.00 0.00 H new ATOM 47 N LEU A 5 0.396 -3.529 4.151 1.00 0.00 N ATOM 48 CA LEU A 5 -0.335 -2.309 4.460 1.00 0.00 C ATOM 49 C LEU A 5 -1.026 -1.781 3.212 1.00 0.00 C ATOM 50 O LEU A 5 -0.429 -1.038 2.436 1.00 0.00 O ATOM 51 CB LEU A 5 0.621 -1.239 5.001 1.00 0.00 C ATOM 52 CG LEU A 5 2.065 -1.680 4.769 1.00 0.00 C ATOM 53 CD1 LEU A 5 2.988 -0.460 4.824 1.00 0.00 C ATOM 54 CD2 LEU A 5 2.475 -2.678 5.856 1.00 0.00 C ATOM 0 H LEU A 5 1.266 -3.646 4.670 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.084 -2.539 5.218 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.436 -0.287 4.504 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.444 -1.083 6.065 1.00 0.00 H new ATOM 0 HG LEU A 5 2.146 -2.153 3.790 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.018 -0.775 4.658 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.697 0.251 4.051 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.906 0.014 5.802 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.505 -2.993 5.691 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.393 -2.205 6.834 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.819 -3.548 5.817 1.00 0.00 H new ATOM 66 N CYS A 6 -2.283 -2.164 3.016 1.00 0.00 N ATOM 67 CA CYS A 6 -3.020 -1.707 1.847 1.00 0.00 C ATOM 68 C CYS A 6 -3.255 -0.205 1.927 1.00 0.00 C ATOM 69 O CYS A 6 -4.291 0.302 1.497 1.00 0.00 O ATOM 70 CB CYS A 6 -4.353 -2.446 1.731 1.00 0.00 C ATOM 71 SG CYS A 6 -4.144 -3.866 0.629 1.00 0.00 S ATOM 0 H CYS A 6 -2.804 -2.779 3.640 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.427 -1.923 0.958 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.686 -2.778 2.714 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.122 -1.778 1.343 1.00 0.00 H new ATOM 76 N SER A 7 -2.274 0.495 2.482 1.00 0.00 N ATOM 77 CA SER A 7 -2.356 1.942 2.626 1.00 0.00 C ATOM 78 C SER A 7 -1.722 2.643 1.433 1.00 0.00 C ATOM 79 O SER A 7 -0.914 2.056 0.713 1.00 0.00 O ATOM 80 CB SER A 7 -1.652 2.377 3.914 1.00 0.00 C ATOM 81 OG SER A 7 -2.609 2.922 4.812 1.00 0.00 O ATOM 0 H SER A 7 -1.412 0.084 2.840 1.00 0.00 H new ATOM 0 HA SER A 7 -3.408 2.223 2.673 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.150 1.525 4.373 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.884 3.117 3.690 1.00 0.00 H new ATOM 0 HG SER A 7 -2.208 3.669 5.304 1.00 0.00 H new ATOM 87 N ARG A 8 -2.078 3.909 1.245 1.00 0.00 N ATOM 88 CA ARG A 8 -1.516 4.689 0.150 1.00 0.00 C ATOM 89 C ARG A 8 -0.047 4.970 0.438 1.00 0.00 C ATOM 90 O ARG A 8 0.563 5.853 -0.164 1.00 0.00 O ATOM 91 CB ARG A 8 -2.274 6.012 0.007 1.00 0.00 C ATOM 92 CG ARG A 8 -3.768 5.729 -0.168 1.00 0.00 C ATOM 93 CD ARG A 8 -4.190 6.080 -1.595 1.00 0.00 C ATOM 94 NE ARG A 8 -5.644 6.089 -1.705 1.00 0.00 N ATOM 95 CZ ARG A 8 -6.332 7.229 -1.703 1.00 0.00 C ATOM 96 NH1 ARG A 8 -7.632 7.204 -1.816 1.00 0.00 N ATOM 97 NH2 ARG A 8 -5.711 8.371 -1.580 1.00 0.00 N ATOM 0 H ARG A 8 -2.746 4.412 1.830 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.608 4.126 -0.779 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.112 6.633 0.888 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.896 6.569 -0.850 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.976 4.679 0.036 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.346 6.314 0.548 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.792 7.057 -1.869 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.770 5.357 -2.294 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.144 5.204 -1.785 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.119 6.312 -1.906 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.161 8.076 -1.815 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.696 8.392 -1.485 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.241 9.242 -1.579 1.00 0.00 H new ATOM 111 N TYR A 9 0.504 4.207 1.377 1.00 0.00 N ATOM 112 CA TYR A 9 1.897 4.364 1.774 1.00 0.00 C ATOM 113 C TYR A 9 2.806 3.440 0.981 1.00 0.00 C ATOM 114 O TYR A 9 3.874 3.844 0.523 1.00 0.00 O ATOM 115 CB TYR A 9 2.056 4.014 3.253 1.00 0.00 C ATOM 116 CG TYR A 9 0.947 4.642 4.072 1.00 0.00 C ATOM 117 CD1 TYR A 9 0.664 4.139 5.348 1.00 0.00 C ATOM 118 CD2 TYR A 9 0.205 5.721 3.567 1.00 0.00 C ATOM 119 CE1 TYR A 9 -0.356 4.709 6.118 1.00 0.00 C ATOM 120 CE2 TYR A 9 -0.816 6.291 4.339 1.00 0.00 C ATOM 121 CZ TYR A 9 -1.097 5.785 5.614 1.00 0.00 C ATOM 122 OH TYR A 9 -2.103 6.347 6.374 1.00 0.00 O ATOM 0 H TYR A 9 0.004 3.472 1.878 1.00 0.00 H new ATOM 0 HA TYR A 9 2.175 5.401 1.584 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.041 2.932 3.380 1.00 0.00 H new ATOM 0 HB3 TYR A 9 3.024 4.363 3.613 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.234 3.309 5.739 1.00 0.00 H new ATOM 0 HD2 TYR A 9 0.421 6.112 2.584 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -0.572 4.319 7.102 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -1.387 7.121 3.950 1.00 0.00 H new ATOM 0 HH TYR A 9 -2.516 7.083 5.877 1.00 0.00 H new ATOM 132 N HIS A 10 2.396 2.188 0.864 1.00 0.00 N ATOM 133 CA HIS A 10 3.212 1.200 0.169 1.00 0.00 C ATOM 134 C HIS A 10 2.987 1.209 -1.343 1.00 0.00 C ATOM 135 O HIS A 10 2.079 0.553 -1.853 1.00 0.00 O ATOM 136 CB HIS A 10 2.910 -0.187 0.723 1.00 0.00 C ATOM 137 CG HIS A 10 1.505 -0.559 0.377 1.00 0.00 C ATOM 138 ND1 HIS A 10 0.605 0.346 -0.163 1.00 0.00 N ATOM 139 CD2 HIS A 10 0.834 -1.743 0.479 1.00 0.00 C ATOM 140 CE1 HIS A 10 -0.550 -0.310 -0.366 1.00 0.00 C ATOM 141 NE2 HIS A 10 -0.463 -1.590 0.007 1.00 0.00 N ATOM 0 H HIS A 10 1.515 1.832 1.235 1.00 0.00 H new ATOM 0 HA HIS A 10 4.256 1.461 0.341 1.00 0.00 H new ATOM 0 HB2 HIS A 10 3.605 -0.917 0.308 1.00 0.00 H new ATOM 0 HB3 HIS A 10 3.046 -0.197 1.804 1.00 0.00 H new ATOM 0 HD1 HIS A 10 0.786 1.329 -0.368 1.00 0.00 H new ATOM 0 HD2 HIS A 10 1.249 -2.661 0.868 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.439 0.142 -0.780 1.00 0.00 H new ATOM 149 N CYS A 11 3.860 1.927 -2.046 1.00 0.00 N ATOM 150 CA CYS A 11 3.819 2.019 -3.509 1.00 0.00 C ATOM 151 C CYS A 11 2.476 2.541 -4.036 1.00 0.00 C ATOM 152 O CYS A 11 2.453 3.197 -5.075 1.00 0.00 O ATOM 153 CB CYS A 11 4.151 0.665 -4.159 1.00 0.00 C ATOM 154 SG CYS A 11 4.144 -0.661 -2.922 1.00 0.00 S ATOM 0 H CYS A 11 4.617 2.462 -1.620 1.00 0.00 H new ATOM 0 HA CYS A 11 4.581 2.746 -3.788 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.424 0.444 -4.940 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.129 0.716 -4.638 1.00 0.00 H new ATOM 159 N LEU A 12 1.378 2.259 -3.318 1.00 0.00 N ATOM 160 CA LEU A 12 0.028 2.713 -3.712 1.00 0.00 C ATOM 161 C LEU A 12 -0.940 1.534 -3.855 1.00 0.00 C ATOM 162 O LEU A 12 -2.111 1.642 -3.496 1.00 0.00 O ATOM 163 CB LEU A 12 0.063 3.512 -5.027 1.00 0.00 C ATOM 164 CG LEU A 12 -1.347 3.968 -5.419 1.00 0.00 C ATOM 165 CD1 LEU A 12 -2.145 2.791 -5.992 1.00 0.00 C ATOM 166 CD2 LEU A 12 -2.069 4.553 -4.200 1.00 0.00 C ATOM 0 H LEU A 12 1.396 1.715 -2.455 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.328 3.366 -2.915 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.713 4.379 -4.915 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.486 2.897 -5.821 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.266 4.740 -6.184 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.145 3.128 -6.266 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.638 2.403 -6.875 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.221 2.004 -5.242 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.070 4.874 -4.489 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.142 3.794 -3.421 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.509 5.408 -3.821 1.00 0.00 H new ATOM 178 N PRO A 13 -0.494 0.423 -4.378 1.00 0.00 N ATOM 179 CA PRO A 13 -1.372 -0.770 -4.587 1.00 0.00 C ATOM 180 C PRO A 13 -2.137 -1.164 -3.326 1.00 0.00 C ATOM 181 O PRO A 13 -2.584 -0.299 -2.564 1.00 0.00 O ATOM 182 CB PRO A 13 -0.400 -1.870 -5.018 1.00 0.00 C ATOM 183 CG PRO A 13 0.778 -1.150 -5.585 1.00 0.00 C ATOM 184 CD PRO A 13 0.886 0.163 -4.813 1.00 0.00 C ATOM 0 HA PRO A 13 -2.150 -0.576 -5.325 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.111 -2.494 -4.172 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.853 -2.528 -5.759 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.686 -1.742 -5.475 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.645 -0.965 -6.651 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.564 0.074 -3.964 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.266 0.968 -5.442 1.00 0.00 H new ATOM 192 N CYS A 14 -2.300 -2.473 -3.121 1.00 0.00 N ATOM 193 CA CYS A 14 -3.029 -2.968 -1.954 1.00 0.00 C ATOM 194 C CYS A 14 -2.745 -4.451 -1.709 1.00 0.00 C ATOM 195 O CYS A 14 -3.132 -5.303 -2.509 1.00 0.00 O ATOM 196 CB CYS A 14 -4.529 -2.755 -2.170 1.00 0.00 C ATOM 197 SG CYS A 14 -5.484 -3.552 -0.850 1.00 0.00 S ATOM 0 H CYS A 14 -1.942 -3.200 -3.740 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.696 -2.414 -1.076 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.751 -1.688 -2.193 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.824 -3.163 -3.137 1.00 0.00 H new ATOM 202 N CYS A 15 -2.076 -4.758 -0.594 1.00 0.00 N ATOM 203 CA CYS A 15 -1.765 -6.145 -0.265 1.00 0.00 C ATOM 204 C CYS A 15 -2.342 -6.517 1.096 1.00 0.00 C ATOM 205 O CYS A 15 -2.390 -7.698 1.395 1.00 0.00 O ATOM 206 CB CYS A 15 -0.253 -6.372 -0.263 1.00 0.00 C ATOM 207 SG CYS A 15 0.294 -6.653 -1.957 1.00 0.00 S ATOM 208 OXT CYS A 15 -2.733 -5.613 1.818 1.00 0.00 O ATOM 0 H CYS A 15 -1.745 -4.073 0.085 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.217 -6.781 -1.026 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.258 -5.507 0.160 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.001 -7.229 0.362 1.00 0.00 H new