USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 116 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 31 CYS SG : rot 156:sc= 0.319 USER MOD Set 1.2: A 34 CYS SG : rot -60:sc= -1.42 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -0.107 K(o=-0.25,f=-8.8) USER MOD Set 1.4: A 44 CYS SG : rot 100:sc= 0.96 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 30 N PRO A 29 -0.912 1.123 -4.819 1.00 0.00 N ATOM 31 CA PRO A 29 -1.727 0.185 -5.571 1.00 0.00 C ATOM 32 C PRO A 29 -1.705 0.515 -7.065 1.00 0.00 C ATOM 33 O PRO A 29 -1.940 1.658 -7.455 1.00 0.00 O ATOM 34 CB PRO A 29 -3.115 0.290 -4.960 1.00 0.00 C ATOM 35 CG PRO A 29 -3.137 1.609 -4.205 1.00 0.00 C ATOM 36 CD PRO A 29 -1.704 2.097 -4.073 1.00 0.00 C ATOM 0 HA PRO A 29 -1.356 -0.838 -5.509 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -3.884 0.268 -5.732 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -3.312 -0.547 -4.290 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -3.742 2.343 -4.737 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -3.587 1.478 -3.221 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -1.588 3.100 -4.483 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -1.395 2.142 -3.029 1.00 0.00 H new ATOM 44 N VAL A 30 -1.422 -0.506 -7.861 1.00 0.00 N ATOM 45 CA VAL A 30 -1.367 -0.338 -9.303 1.00 0.00 C ATOM 46 C VAL A 30 -2.711 -0.745 -9.911 1.00 0.00 C ATOM 47 O VAL A 30 -3.278 -1.772 -9.541 1.00 0.00 O ATOM 48 CB VAL A 30 -0.189 -1.127 -9.877 1.00 0.00 C ATOM 49 CG1 VAL A 30 -0.354 -2.626 -9.617 1.00 0.00 C ATOM 50 CG2 VAL A 30 -0.016 -0.846 -11.371 1.00 0.00 C ATOM 0 H VAL A 30 -1.228 -1.453 -7.534 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.197 0.708 -9.559 1.00 0.00 H new ATOM 0 HB VAL A 30 0.716 -0.796 -9.367 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.497 -3.164 -10.035 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.404 -2.806 -8.543 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.272 -2.978 -10.087 1.00 0.00 H new ATOM 0 HG21 VAL A 30 0.828 -1.419 -11.754 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.922 -1.135 -11.903 1.00 0.00 H new ATOM 0 HG23 VAL A 30 0.169 0.217 -11.522 1.00 0.00 H new ATOM 60 N CYS A 31 -3.181 0.082 -10.833 1.00 0.00 N ATOM 61 CA CYS A 31 -4.449 -0.178 -11.495 1.00 0.00 C ATOM 62 C CYS A 31 -4.170 -0.981 -12.767 1.00 0.00 C ATOM 63 O CYS A 31 -3.526 -0.485 -13.690 1.00 0.00 O ATOM 64 CB CYS A 31 -5.208 1.117 -11.793 1.00 0.00 C ATOM 65 SG CYS A 31 -6.858 0.730 -12.481 1.00 0.00 S ATOM 0 H CYS A 31 -2.707 0.932 -11.138 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.095 -0.757 -10.835 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.314 1.704 -10.881 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.643 1.725 -12.500 1.00 0.00 H new ATOM 0 HG CYS A 31 -7.664 1.726 -12.262 1.00 0.00 H new ATOM 70 N PHE A 32 -4.667 -2.209 -12.775 1.00 0.00 N ATOM 71 CA PHE A 32 -4.479 -3.086 -13.918 1.00 0.00 C ATOM 72 C PHE A 32 -5.559 -2.848 -14.975 1.00 0.00 C ATOM 73 O PHE A 32 -5.740 -3.663 -15.878 1.00 0.00 O ATOM 74 CB PHE A 32 -4.594 -4.522 -13.403 1.00 0.00 C ATOM 75 CG PHE A 32 -3.406 -5.412 -13.773 1.00 0.00 C ATOM 76 CD1 PHE A 32 -3.129 -5.669 -15.079 1.00 0.00 C ATOM 77 CD2 PHE A 32 -2.627 -5.947 -12.795 1.00 0.00 C ATOM 78 CE1 PHE A 32 -2.026 -6.496 -15.422 1.00 0.00 C ATOM 79 CE2 PHE A 32 -1.524 -6.774 -13.138 1.00 0.00 C ATOM 80 CZ PHE A 32 -1.247 -7.030 -14.445 1.00 0.00 C ATOM 0 H PHE A 32 -5.200 -2.618 -12.007 1.00 0.00 H new ATOM 0 HA PHE A 32 -3.510 -2.895 -14.378 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.695 -4.501 -12.318 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -5.506 -4.968 -13.800 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -3.748 -5.244 -15.856 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -2.847 -5.743 -11.757 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -1.807 -6.700 -16.460 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -0.906 -7.199 -12.361 1.00 0.00 H new ATOM 0 HZ PHE A 32 -0.408 -7.658 -14.706 1.00 0.00 H new ATOM 90 N SER A 33 -6.249 -1.726 -14.828 1.00 0.00 N ATOM 91 CA SER A 33 -7.307 -1.370 -15.759 1.00 0.00 C ATOM 92 C SER A 33 -6.880 -0.164 -16.599 1.00 0.00 C ATOM 93 O SER A 33 -7.083 -0.146 -17.811 1.00 0.00 O ATOM 94 CB SER A 33 -8.612 -1.066 -15.020 1.00 0.00 C ATOM 95 OG SER A 33 -9.645 -1.985 -15.364 1.00 0.00 O ATOM 0 H SER A 33 -6.096 -1.052 -14.078 1.00 0.00 H new ATOM 0 HA SER A 33 -7.484 -2.220 -16.418 1.00 0.00 H new ATOM 0 HB2 SER A 33 -8.437 -1.103 -13.945 1.00 0.00 H new ATOM 0 HB3 SER A 33 -8.935 -0.052 -15.256 1.00 0.00 H new ATOM 0 HG SER A 33 -10.461 -1.759 -14.871 1.00 0.00 H new ATOM 101 N CYS A 34 -6.296 0.812 -15.920 1.00 0.00 N ATOM 102 CA CYS A 34 -5.839 2.018 -16.590 1.00 0.00 C ATOM 103 C CYS A 34 -4.310 1.993 -16.635 1.00 0.00 C ATOM 104 O CYS A 34 -3.703 2.508 -17.572 1.00 0.00 O ATOM 105 CB CYS A 34 -6.368 3.280 -15.905 1.00 0.00 C ATOM 106 SG CYS A 34 -5.897 3.279 -14.137 1.00 0.00 S ATOM 0 H CYS A 34 -6.129 0.793 -14.914 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.231 2.043 -17.607 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.965 4.166 -16.396 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -7.453 3.328 -16.001 1.00 0.00 H new ATOM 0 HG CYS A 34 -6.396 2.229 -13.556 1.00 0.00 H new ATOM 111 N GLY A 35 -3.729 1.388 -15.607 1.00 0.00 N ATOM 112 CA GLY A 35 -2.283 1.289 -15.518 1.00 0.00 C ATOM 113 C GLY A 35 -1.700 2.467 -14.733 1.00 0.00 C ATOM 114 O GLY A 35 -0.546 2.843 -14.937 1.00 0.00 O ATOM 0 H GLY A 35 -4.234 0.962 -14.830 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.008 0.352 -15.033 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.854 1.267 -16.520 1.00 0.00 H new ATOM 118 N LYS A 36 -2.523 3.014 -13.852 1.00 0.00 N ATOM 119 CA LYS A 36 -2.105 4.141 -13.037 1.00 0.00 C ATOM 120 C LYS A 36 -1.764 3.647 -11.629 1.00 0.00 C ATOM 121 O LYS A 36 -1.802 2.447 -11.362 1.00 0.00 O ATOM 122 CB LYS A 36 -3.165 5.245 -13.061 1.00 0.00 C ATOM 123 CG LYS A 36 -2.522 6.618 -13.264 1.00 0.00 C ATOM 124 CD LYS A 36 -2.989 7.606 -12.194 1.00 0.00 C ATOM 125 CE LYS A 36 -2.794 9.050 -12.659 1.00 0.00 C ATOM 126 NZ LYS A 36 -1.475 9.561 -12.226 1.00 0.00 N ATOM 0 H LYS A 36 -3.478 2.698 -13.684 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.201 4.592 -13.446 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.879 5.052 -13.862 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.725 5.237 -12.126 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.437 6.524 -13.228 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -2.776 7.000 -14.253 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -4.041 7.432 -11.968 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -2.433 7.439 -11.272 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -2.872 9.102 -13.745 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.586 9.679 -12.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -1.359 10.542 -12.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -1.414 9.530 -11.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -0.723 8.971 -12.635 1.00 0.00 H new ATOM 140 N THR A 37 -1.438 4.598 -10.765 1.00 0.00 N ATOM 141 CA THR A 37 -1.090 4.274 -9.392 1.00 0.00 C ATOM 142 C THR A 37 -1.991 5.039 -8.420 1.00 0.00 C ATOM 143 O THR A 37 -2.374 6.176 -8.687 1.00 0.00 O ATOM 144 CB THR A 37 0.399 4.566 -9.199 1.00 0.00 C ATOM 145 OG1 THR A 37 0.461 5.985 -9.075 1.00 0.00 O ATOM 146 CG2 THR A 37 1.222 4.267 -10.454 1.00 0.00 C ATOM 0 H THR A 37 -1.408 5.593 -10.989 1.00 0.00 H new ATOM 0 HA THR A 37 -1.258 3.218 -9.180 1.00 0.00 H new ATOM 0 HB THR A 37 0.779 3.975 -8.366 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.392 6.262 -8.945 1.00 0.00 H new ATOM 0 HG21 THR A 37 2.271 4.491 -10.263 1.00 0.00 H new ATOM 0 HG22 THR A 37 1.118 3.214 -10.715 1.00 0.00 H new ATOM 0 HG23 THR A 37 0.864 4.882 -11.279 1.00 0.00 H new ATOM 154 N GLY A 38 -2.303 4.382 -7.312 1.00 0.00 N ATOM 155 CA GLY A 38 -3.150 4.986 -6.298 1.00 0.00 C ATOM 156 C GLY A 38 -4.463 4.213 -6.149 1.00 0.00 C ATOM 157 O GLY A 38 -5.367 4.649 -5.440 1.00 0.00 O ATOM 0 H GLY A 38 -1.984 3.438 -7.095 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -2.624 5.004 -5.343 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -3.362 6.021 -6.565 1.00 0.00 H new ATOM 161 N HIS A 39 -4.523 3.077 -6.828 1.00 0.00 N ATOM 162 CA HIS A 39 -5.709 2.238 -6.780 1.00 0.00 C ATOM 163 C HIS A 39 -5.463 0.955 -7.577 1.00 0.00 C ATOM 164 O HIS A 39 -4.637 0.936 -8.488 1.00 0.00 O ATOM 165 CB HIS A 39 -6.939 3.009 -7.263 1.00 0.00 C ATOM 166 CG HIS A 39 -6.920 3.334 -8.738 1.00 0.00 C ATOM 167 ND1 HIS A 39 -6.131 4.336 -9.275 1.00 0.00 N ATOM 168 CD2 HIS A 39 -7.602 2.780 -9.781 1.00 0.00 C ATOM 169 CE1 HIS A 39 -6.337 4.374 -10.583 1.00 0.00 C ATOM 170 NE2 HIS A 39 -7.249 3.409 -10.895 1.00 0.00 N ATOM 0 H HIS A 39 -3.770 2.718 -7.414 1.00 0.00 H new ATOM 0 HA HIS A 39 -5.914 1.950 -5.749 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.832 2.424 -7.042 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -7.018 3.938 -6.698 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -5.498 4.942 -8.753 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.310 1.967 -9.712 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.865 5.051 -11.280 1.00 0.00 H new ATOM 178 N ILE A 40 -6.195 -0.084 -7.204 1.00 0.00 N ATOM 179 CA ILE A 40 -6.067 -1.368 -7.873 1.00 0.00 C ATOM 180 C ILE A 40 -7.185 -1.514 -8.907 1.00 0.00 C ATOM 181 O ILE A 40 -8.193 -0.812 -8.839 1.00 0.00 O ATOM 182 CB ILE A 40 -6.024 -2.503 -6.849 1.00 0.00 C ATOM 183 CG1 ILE A 40 -4.834 -2.342 -5.901 1.00 0.00 C ATOM 184 CG2 ILE A 40 -6.025 -3.867 -7.541 1.00 0.00 C ATOM 185 CD1 ILE A 40 -5.293 -1.872 -4.519 1.00 0.00 C ATOM 0 H ILE A 40 -6.879 -0.063 -6.447 1.00 0.00 H new ATOM 0 HA ILE A 40 -5.123 -1.423 -8.415 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.928 -2.449 -6.243 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -4.307 -3.291 -5.809 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -4.128 -1.624 -6.317 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -5.994 -4.656 -6.790 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -6.930 -3.971 -8.139 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -5.151 -3.947 -8.188 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.428 -1.766 -3.865 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -5.799 -0.911 -4.611 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -5.980 -2.604 -4.095 1.00 0.00 H new ATOM 197 N LYS A 41 -6.970 -2.430 -9.838 1.00 0.00 N ATOM 198 CA LYS A 41 -7.948 -2.678 -10.885 1.00 0.00 C ATOM 199 C LYS A 41 -9.329 -2.859 -10.253 1.00 0.00 C ATOM 200 O LYS A 41 -10.281 -2.175 -10.626 1.00 0.00 O ATOM 201 CB LYS A 41 -7.511 -3.856 -11.758 1.00 0.00 C ATOM 202 CG LYS A 41 -8.721 -4.545 -12.393 1.00 0.00 C ATOM 203 CD LYS A 41 -8.293 -5.779 -13.190 1.00 0.00 C ATOM 204 CE LYS A 41 -8.878 -7.055 -12.580 1.00 0.00 C ATOM 205 NZ LYS A 41 -8.361 -8.250 -13.284 1.00 0.00 N ATOM 0 H LYS A 41 -6.133 -3.010 -9.890 1.00 0.00 H new ATOM 0 HA LYS A 41 -8.014 -1.822 -11.556 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -6.837 -3.504 -12.539 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -6.954 -4.573 -11.155 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -9.427 -4.837 -11.616 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -9.240 -3.846 -13.049 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -8.623 -5.681 -14.224 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -7.205 -5.846 -13.208 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -8.622 -7.110 -11.522 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -9.966 -7.030 -12.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -8.768 -9.107 -12.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -8.627 -8.203 -14.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -7.325 -8.280 -13.201 1.00 0.00 H new ATOM 219 N ARG A 42 -9.396 -3.784 -9.307 1.00 0.00 N ATOM 220 CA ARG A 42 -10.645 -4.063 -8.621 1.00 0.00 C ATOM 221 C ARG A 42 -11.175 -2.796 -7.945 1.00 0.00 C ATOM 222 O ARG A 42 -12.384 -2.628 -7.796 1.00 0.00 O ATOM 223 CB ARG A 42 -10.461 -5.157 -7.565 1.00 0.00 C ATOM 224 CG ARG A 42 -11.631 -6.142 -7.587 1.00 0.00 C ATOM 225 CD ARG A 42 -11.973 -6.619 -6.173 1.00 0.00 C ATOM 226 NE ARG A 42 -13.439 -6.766 -6.030 1.00 0.00 N ATOM 227 CZ ARG A 42 -14.163 -7.708 -6.650 1.00 0.00 C ATOM 228 NH1 ARG A 42 -13.561 -8.592 -7.459 1.00 0.00 N ATOM 229 NH2 ARG A 42 -15.488 -7.767 -6.460 1.00 0.00 N ATOM 0 H ARG A 42 -8.605 -4.350 -9.000 1.00 0.00 H new ATOM 0 HA ARG A 42 -11.362 -4.409 -9.366 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -9.528 -5.691 -7.748 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -10.381 -4.704 -6.577 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -12.503 -5.666 -8.035 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -11.379 -6.998 -8.212 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -11.482 -7.572 -5.973 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -11.597 -5.906 -5.439 1.00 0.00 H new ATOM 0 HE ARG A 42 -13.928 -6.110 -5.422 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -12.552 -8.547 -7.602 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -14.112 -9.309 -7.931 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -15.945 -7.095 -5.844 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -16.039 -8.484 -6.932 1.00 0.00 H new ATOM 243 N ASP A 43 -10.244 -1.939 -7.556 1.00 0.00 N ATOM 244 CA ASP A 43 -10.602 -0.692 -6.900 1.00 0.00 C ATOM 245 C ASP A 43 -11.058 0.320 -7.953 1.00 0.00 C ATOM 246 O ASP A 43 -11.752 1.284 -7.633 1.00 0.00 O ATOM 247 CB ASP A 43 -9.405 -0.097 -6.158 1.00 0.00 C ATOM 248 CG ASP A 43 -8.635 -1.080 -5.274 1.00 0.00 C ATOM 249 OD1 ASP A 43 -9.103 -2.235 -5.172 1.00 0.00 O ATOM 250 OD2 ASP A 43 -7.598 -0.656 -4.721 1.00 0.00 O ATOM 0 H ASP A 43 -9.242 -2.083 -7.682 1.00 0.00 H new ATOM 0 HA ASP A 43 -11.399 -0.902 -6.187 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -8.717 0.325 -6.890 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -9.755 0.728 -5.538 1.00 0.00 H new ATOM 255 N CYS A 44 -10.649 0.066 -9.187 1.00 0.00 N ATOM 256 CA CYS A 44 -11.006 0.943 -10.290 1.00 0.00 C ATOM 257 C CYS A 44 -12.430 0.603 -10.732 1.00 0.00 C ATOM 258 O CYS A 44 -12.675 -0.474 -11.274 1.00 0.00 O ATOM 259 CB CYS A 44 -10.008 0.836 -11.444 1.00 0.00 C ATOM 260 SG CYS A 44 -10.024 2.379 -12.429 1.00 0.00 S ATOM 0 H CYS A 44 -10.074 -0.735 -9.448 1.00 0.00 H new ATOM 0 HA CYS A 44 -10.968 1.981 -9.960 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -9.007 0.654 -11.054 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -10.262 -0.013 -12.078 1.00 0.00 H new ATOM 0 HG CYS A 44 -9.021 3.128 -12.078 1.00 0.00 H new