USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=7 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 154:sc= -0.534 USER MOD Set 1.2: A 34 CYS SG : rot -61:sc= -1.93 USER MOD Set 1.3: A 39 HIS : no HE2:sc= 0.484 K(o=-0.8,f=-9.5) USER MOD Set 1.4: A 44 CYS SG : rot 101:sc= 1.19 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+ -143:sc= 0 (180deg=-0.546) USER MOD ----------------------------------------------------------------- ATOM 30 N PRO A 29 2.176 -3.826 2.256 1.00 0.00 N ATOM 31 CA PRO A 29 1.697 -5.116 2.725 1.00 0.00 C ATOM 32 C PRO A 29 0.843 -5.804 1.658 1.00 0.00 C ATOM 33 O PRO A 29 -0.032 -5.177 1.060 1.00 0.00 O ATOM 34 CB PRO A 29 0.925 -4.810 3.998 1.00 0.00 C ATOM 35 CG PRO A 29 0.607 -3.325 3.945 1.00 0.00 C ATOM 36 CD PRO A 29 1.467 -2.702 2.859 1.00 0.00 C ATOM 0 HA PRO A 29 2.506 -5.818 2.925 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.012 -5.403 4.053 1.00 0.00 H new ATOM 0 HB3 PRO A 29 1.516 -5.052 4.881 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.450 -3.169 3.731 1.00 0.00 H new ATOM 0 HG3 PRO A 29 0.810 -2.857 4.908 1.00 0.00 H new ATOM 0 HD2 PRO A 29 0.857 -2.178 2.123 1.00 0.00 H new ATOM 0 HD3 PRO A 29 2.162 -1.972 3.274 1.00 0.00 H new ATOM 44 N VAL A 30 1.125 -7.081 1.451 1.00 0.00 N ATOM 45 CA VAL A 30 0.393 -7.860 0.467 1.00 0.00 C ATOM 46 C VAL A 30 -0.705 -8.660 1.171 1.00 0.00 C ATOM 47 O VAL A 30 -0.463 -9.270 2.212 1.00 0.00 O ATOM 48 CB VAL A 30 1.360 -8.741 -0.327 1.00 0.00 C ATOM 49 CG1 VAL A 30 2.042 -9.765 0.583 1.00 0.00 C ATOM 50 CG2 VAL A 30 0.643 -9.432 -1.489 1.00 0.00 C ATOM 0 H VAL A 30 1.851 -7.597 1.948 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.095 -7.204 -0.254 1.00 0.00 H new ATOM 0 HB VAL A 30 2.134 -8.097 -0.745 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.724 -10.378 -0.006 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.601 -9.245 1.361 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.287 -10.402 1.044 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.352 -10.052 -2.037 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.161 -10.057 -1.100 1.00 0.00 H new ATOM 0 HG23 VAL A 30 0.226 -8.680 -2.158 1.00 0.00 H new ATOM 60 N CYS A 31 -1.888 -8.632 0.574 1.00 0.00 N ATOM 61 CA CYS A 31 -3.023 -9.347 1.131 1.00 0.00 C ATOM 62 C CYS A 31 -3.052 -10.751 0.523 1.00 0.00 C ATOM 63 O CYS A 31 -3.268 -10.907 -0.677 1.00 0.00 O ATOM 64 CB CYS A 31 -4.335 -8.597 0.894 1.00 0.00 C ATOM 65 SG CYS A 31 -5.709 -9.450 1.752 1.00 0.00 S ATOM 0 H CYS A 31 -2.084 -8.126 -0.289 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.913 -9.422 2.213 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.249 -7.573 1.257 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.543 -8.540 -0.175 1.00 0.00 H new ATOM 0 HG CYS A 31 -6.651 -8.595 2.020 1.00 0.00 H new ATOM 70 N PHE A 32 -2.829 -11.736 1.381 1.00 0.00 N ATOM 71 CA PHE A 32 -2.826 -13.122 0.944 1.00 0.00 C ATOM 72 C PHE A 32 -4.246 -13.690 0.913 1.00 0.00 C ATOM 73 O PHE A 32 -4.432 -14.902 0.811 1.00 0.00 O ATOM 74 CB PHE A 32 -1.997 -13.910 1.960 1.00 0.00 C ATOM 75 CG PHE A 32 -0.968 -14.851 1.327 1.00 0.00 C ATOM 76 CD1 PHE A 32 0.086 -14.341 0.637 1.00 0.00 C ATOM 77 CD2 PHE A 32 -1.110 -16.198 1.456 1.00 0.00 C ATOM 78 CE1 PHE A 32 1.040 -15.214 0.050 1.00 0.00 C ATOM 79 CE2 PHE A 32 -0.157 -17.071 0.869 1.00 0.00 C ATOM 80 CZ PHE A 32 0.898 -16.561 0.179 1.00 0.00 C ATOM 0 H PHE A 32 -2.649 -11.602 2.376 1.00 0.00 H new ATOM 0 HA PHE A 32 -2.412 -13.194 -0.062 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -1.479 -13.208 2.614 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -2.670 -14.494 2.588 1.00 0.00 H new ATOM 0 HD1 PHE A 32 0.198 -13.272 0.535 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -1.947 -16.603 2.005 1.00 0.00 H new ATOM 0 HE1 PHE A 32 1.878 -14.809 -0.498 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -0.270 -18.140 0.970 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.623 -17.225 -0.267 1.00 0.00 H new ATOM 90 N SER A 33 -5.213 -12.788 1.003 1.00 0.00 N ATOM 91 CA SER A 33 -6.611 -13.184 0.988 1.00 0.00 C ATOM 92 C SER A 33 -7.255 -12.776 -0.338 1.00 0.00 C ATOM 93 O SER A 33 -7.979 -13.561 -0.949 1.00 0.00 O ATOM 94 CB SER A 33 -7.372 -12.566 2.162 1.00 0.00 C ATOM 95 OG SER A 33 -8.703 -13.066 2.257 1.00 0.00 O ATOM 0 H SER A 33 -5.055 -11.784 1.087 1.00 0.00 H new ATOM 0 HA SER A 33 -6.661 -14.268 1.090 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.839 -12.775 3.090 1.00 0.00 H new ATOM 0 HB3 SER A 33 -7.399 -11.482 2.047 1.00 0.00 H new ATOM 0 HG SER A 33 -9.156 -12.649 3.020 1.00 0.00 H new ATOM 101 N CYS A 34 -6.970 -11.548 -0.744 1.00 0.00 N ATOM 102 CA CYS A 34 -7.513 -11.024 -1.986 1.00 0.00 C ATOM 103 C CYS A 34 -6.384 -10.966 -3.017 1.00 0.00 C ATOM 104 O CYS A 34 -6.611 -11.184 -4.206 1.00 0.00 O ATOM 105 CB CYS A 34 -8.173 -9.659 -1.785 1.00 0.00 C ATOM 106 SG CYS A 34 -6.988 -8.499 -1.011 1.00 0.00 S ATOM 0 H CYS A 34 -6.369 -10.900 -0.235 1.00 0.00 H new ATOM 0 HA CYS A 34 -8.301 -11.684 -2.348 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -8.508 -9.263 -2.744 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -9.057 -9.762 -1.156 1.00 0.00 H new ATOM 0 HG CYS A 34 -6.628 -8.958 0.151 1.00 0.00 H new ATOM 111 N GLY A 35 -5.190 -10.669 -2.524 1.00 0.00 N ATOM 112 CA GLY A 35 -4.025 -10.579 -3.388 1.00 0.00 C ATOM 113 C GLY A 35 -3.762 -9.130 -3.803 1.00 0.00 C ATOM 114 O GLY A 35 -3.168 -8.879 -4.852 1.00 0.00 O ATOM 0 H GLY A 35 -5.005 -10.488 -1.538 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -3.152 -10.977 -2.871 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.177 -11.193 -4.275 1.00 0.00 H new ATOM 118 N LYS A 36 -4.215 -8.214 -2.960 1.00 0.00 N ATOM 119 CA LYS A 36 -4.036 -6.798 -3.227 1.00 0.00 C ATOM 120 C LYS A 36 -2.874 -6.268 -2.384 1.00 0.00 C ATOM 121 O LYS A 36 -2.211 -7.032 -1.684 1.00 0.00 O ATOM 122 CB LYS A 36 -5.348 -6.041 -3.009 1.00 0.00 C ATOM 123 CG LYS A 36 -6.274 -6.191 -4.218 1.00 0.00 C ATOM 124 CD LYS A 36 -7.484 -5.263 -4.101 1.00 0.00 C ATOM 125 CE LYS A 36 -7.312 -4.024 -4.983 1.00 0.00 C ATOM 126 NZ LYS A 36 -8.576 -3.712 -5.688 1.00 0.00 N ATOM 0 H LYS A 36 -4.706 -8.425 -2.091 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.772 -6.638 -4.272 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.846 -6.418 -2.116 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.139 -4.985 -2.835 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -5.724 -5.964 -5.132 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.610 -7.225 -4.297 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.387 -5.799 -4.393 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.615 -4.959 -3.062 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -7.010 -3.174 -4.372 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -6.516 -4.194 -5.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -8.443 -2.869 -6.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.848 -4.518 -6.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.326 -3.530 -4.991 1.00 0.00 H new ATOM 140 N THR A 37 -2.662 -4.963 -2.479 1.00 0.00 N ATOM 141 CA THR A 37 -1.592 -4.322 -1.735 1.00 0.00 C ATOM 142 C THR A 37 -2.149 -3.195 -0.864 1.00 0.00 C ATOM 143 O THR A 37 -3.086 -2.504 -1.260 1.00 0.00 O ATOM 144 CB THR A 37 -0.536 -3.850 -2.736 1.00 0.00 C ATOM 145 OG1 THR A 37 -1.097 -2.669 -3.302 1.00 0.00 O ATOM 146 CG2 THR A 37 -0.392 -4.802 -3.926 1.00 0.00 C ATOM 0 H THR A 37 -3.214 -4.332 -3.061 1.00 0.00 H new ATOM 0 HA THR A 37 -1.118 -5.020 -1.045 1.00 0.00 H new ATOM 0 HB THR A 37 0.425 -3.751 -2.231 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.476 -2.296 -3.962 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.370 -4.421 -4.606 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.099 -5.789 -3.569 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.344 -4.874 -4.451 1.00 0.00 H new ATOM 154 N GLY A 38 -1.548 -3.043 0.307 1.00 0.00 N ATOM 155 CA GLY A 38 -1.973 -2.011 1.238 1.00 0.00 C ATOM 156 C GLY A 38 -2.527 -2.627 2.524 1.00 0.00 C ATOM 157 O GLY A 38 -3.058 -1.918 3.378 1.00 0.00 O ATOM 0 H GLY A 38 -0.770 -3.617 0.632 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -1.131 -1.361 1.475 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.735 -1.387 0.772 1.00 0.00 H new ATOM 161 N HIS A 39 -2.385 -3.941 2.623 1.00 0.00 N ATOM 162 CA HIS A 39 -2.865 -4.660 3.790 1.00 0.00 C ATOM 163 C HIS A 39 -2.485 -6.137 3.675 1.00 0.00 C ATOM 164 O HIS A 39 -2.295 -6.649 2.572 1.00 0.00 O ATOM 165 CB HIS A 39 -4.368 -4.448 3.980 1.00 0.00 C ATOM 166 CG HIS A 39 -5.220 -5.112 2.924 1.00 0.00 C ATOM 167 ND1 HIS A 39 -5.273 -4.668 1.615 1.00 0.00 N ATOM 168 CD2 HIS A 39 -6.050 -6.192 2.999 1.00 0.00 C ATOM 169 CE1 HIS A 39 -6.103 -5.452 0.941 1.00 0.00 C ATOM 170 NE2 HIS A 39 -6.583 -6.395 1.801 1.00 0.00 N ATOM 0 H HIS A 39 -1.944 -4.526 1.913 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.386 -4.266 4.686 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -4.658 -4.830 4.959 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.576 -3.378 3.981 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -4.761 -3.873 1.233 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -6.241 -6.782 3.883 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -6.355 -5.360 -0.105 1.00 0.00 H new ATOM 178 N ILE A 40 -2.386 -6.783 4.828 1.00 0.00 N ATOM 179 CA ILE A 40 -2.032 -8.191 4.870 1.00 0.00 C ATOM 180 C ILE A 40 -3.298 -9.024 5.083 1.00 0.00 C ATOM 181 O ILE A 40 -4.315 -8.508 5.540 1.00 0.00 O ATOM 182 CB ILE A 40 -0.948 -8.440 5.921 1.00 0.00 C ATOM 183 CG1 ILE A 40 0.320 -7.648 5.599 1.00 0.00 C ATOM 184 CG2 ILE A 40 -0.667 -9.936 6.074 1.00 0.00 C ATOM 185 CD1 ILE A 40 0.463 -6.438 6.525 1.00 0.00 C ATOM 0 H ILE A 40 -2.545 -6.356 5.741 1.00 0.00 H new ATOM 0 HA ILE A 40 -1.600 -8.504 3.920 1.00 0.00 H new ATOM 0 HB ILE A 40 -1.315 -8.081 6.883 1.00 0.00 H new ATOM 0 HG12 ILE A 40 1.192 -8.294 5.702 1.00 0.00 H new ATOM 0 HG13 ILE A 40 0.291 -7.315 4.562 1.00 0.00 H new ATOM 0 HG21 ILE A 40 0.107 -10.086 6.827 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -1.578 -10.448 6.384 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.329 -10.342 5.121 1.00 0.00 H new ATOM 0 HD11 ILE A 40 1.373 -5.893 6.274 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -0.399 -5.782 6.402 1.00 0.00 H new ATOM 0 HD13 ILE A 40 0.517 -6.776 7.560 1.00 0.00 H new ATOM 197 N LYS A 41 -3.192 -10.299 4.740 1.00 0.00 N ATOM 198 CA LYS A 41 -4.315 -11.210 4.887 1.00 0.00 C ATOM 199 C LYS A 41 -4.919 -11.045 6.284 1.00 0.00 C ATOM 200 O LYS A 41 -6.121 -10.820 6.422 1.00 0.00 O ATOM 201 CB LYS A 41 -3.889 -12.643 4.567 1.00 0.00 C ATOM 202 CG LYS A 41 -2.612 -13.018 5.322 1.00 0.00 C ATOM 203 CD LYS A 41 -2.926 -13.928 6.511 1.00 0.00 C ATOM 204 CE LYS A 41 -1.712 -14.065 7.432 1.00 0.00 C ATOM 205 NZ LYS A 41 -2.136 -14.464 8.792 1.00 0.00 N ATOM 0 H LYS A 41 -2.346 -10.723 4.361 1.00 0.00 H new ATOM 0 HA LYS A 41 -5.098 -10.968 4.169 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -4.690 -13.332 4.835 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -3.725 -12.746 3.494 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.920 -13.522 4.647 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.114 -12.114 5.673 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.768 -13.522 7.072 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.227 -14.912 6.151 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.023 -14.806 7.027 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.173 -13.119 7.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.539 -13.985 9.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.129 -14.194 8.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.038 -15.494 8.898 1.00 0.00 H new ATOM 219 N ARG A 42 -4.058 -11.164 7.284 1.00 0.00 N ATOM 220 CA ARG A 42 -4.492 -11.031 8.664 1.00 0.00 C ATOM 221 C ARG A 42 -5.146 -9.666 8.886 1.00 0.00 C ATOM 222 O ARG A 42 -6.066 -9.538 9.692 1.00 0.00 O ATOM 223 CB ARG A 42 -3.315 -11.189 9.629 1.00 0.00 C ATOM 224 CG ARG A 42 -3.746 -11.912 10.906 1.00 0.00 C ATOM 225 CD ARG A 42 -3.020 -11.346 12.128 1.00 0.00 C ATOM 226 NE ARG A 42 -3.825 -10.262 12.736 1.00 0.00 N ATOM 227 CZ ARG A 42 -3.320 -9.309 13.533 1.00 0.00 C ATOM 228 NH1 ARG A 42 -2.012 -9.302 13.824 1.00 0.00 N ATOM 229 NH2 ARG A 42 -4.125 -8.365 14.039 1.00 0.00 N ATOM 0 H ARG A 42 -3.062 -11.351 7.166 1.00 0.00 H new ATOM 0 HA ARG A 42 -5.217 -11.821 8.861 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -2.515 -11.747 9.143 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.912 -10.208 9.881 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.823 -11.811 11.039 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -3.535 -12.977 10.814 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -2.849 -12.137 12.858 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.042 -10.964 11.836 1.00 0.00 H new ATOM 0 HE ARG A 42 -4.825 -10.239 12.536 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -1.400 -10.022 13.439 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -1.628 -8.577 14.430 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -5.121 -8.372 13.818 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -3.742 -7.640 14.645 1.00 0.00 H new ATOM 243 N ASP A 43 -4.644 -8.680 8.158 1.00 0.00 N ATOM 244 CA ASP A 43 -5.167 -7.328 8.266 1.00 0.00 C ATOM 245 C ASP A 43 -6.473 -7.227 7.474 1.00 0.00 C ATOM 246 O ASP A 43 -7.266 -6.313 7.692 1.00 0.00 O ATOM 247 CB ASP A 43 -4.184 -6.309 7.686 1.00 0.00 C ATOM 248 CG ASP A 43 -2.719 -6.539 8.061 1.00 0.00 C ATOM 249 OD1 ASP A 43 -2.479 -7.452 8.880 1.00 0.00 O ATOM 250 OD2 ASP A 43 -1.871 -5.797 7.519 1.00 0.00 O ATOM 0 H ASP A 43 -3.880 -8.790 7.491 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.329 -7.112 9.322 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -4.271 -6.320 6.600 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -4.477 -5.313 8.019 1.00 0.00 H new ATOM 255 N CYS A 44 -6.656 -8.181 6.573 1.00 0.00 N ATOM 256 CA CYS A 44 -7.853 -8.210 5.748 1.00 0.00 C ATOM 257 C CYS A 44 -8.976 -8.863 6.556 1.00 0.00 C ATOM 258 O CYS A 44 -8.910 -10.051 6.870 1.00 0.00 O ATOM 259 CB CYS A 44 -7.608 -8.934 4.422 1.00 0.00 C ATOM 260 SG CYS A 44 -8.809 -8.362 3.167 1.00 0.00 S ATOM 0 H CYS A 44 -5.997 -8.939 6.396 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.141 -7.193 5.483 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -6.591 -8.745 4.077 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.702 -10.011 4.563 1.00 0.00 H new ATOM 0 HG CYS A 44 -8.238 -7.498 2.382 1.00 0.00 H new