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 155:sc= -0.853 USER MOD Set 1.2: A 34 CYS SG : rot -63:sc= -2.1 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -2.44! C(o=-4.5!,f=-13!) USER MOD Set 1.4: A 44 CYS SG : rot 105:sc= 0.923 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 -0.847 -2.330 -5.705 1.00 0.00 N ATOM 31 CA PRO A 29 -0.971 -2.042 -7.124 1.00 0.00 C ATOM 32 C PRO A 29 -1.730 -0.734 -7.354 1.00 0.00 C ATOM 33 O PRO A 29 -2.829 -0.550 -6.832 1.00 0.00 O ATOM 34 CB PRO A 29 -1.680 -3.252 -7.711 1.00 0.00 C ATOM 35 CG PRO A 29 -2.340 -3.958 -6.538 1.00 0.00 C ATOM 36 CD PRO A 29 -1.745 -3.392 -5.259 1.00 0.00 C ATOM 0 HA PRO A 29 -0.006 -1.889 -7.608 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -2.420 -2.950 -8.452 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -0.974 -3.911 -8.217 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -3.419 -3.804 -6.558 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -2.170 -5.033 -6.595 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -2.521 -3.003 -4.600 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -1.206 -4.157 -4.701 1.00 0.00 H new ATOM 44 N VAL A 30 -1.114 0.141 -8.135 1.00 0.00 N ATOM 45 CA VAL A 30 -1.717 1.427 -8.440 1.00 0.00 C ATOM 46 C VAL A 30 -2.409 1.349 -9.804 1.00 0.00 C ATOM 47 O VAL A 30 -1.865 0.778 -10.747 1.00 0.00 O ATOM 48 CB VAL A 30 -0.662 2.531 -8.368 1.00 0.00 C ATOM 49 CG1 VAL A 30 0.429 2.318 -9.419 1.00 0.00 C ATOM 50 CG2 VAL A 30 -1.303 3.913 -8.515 1.00 0.00 C ATOM 0 H VAL A 30 -0.203 -0.016 -8.566 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.479 1.676 -7.701 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.193 2.482 -7.385 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.166 3.118 -9.345 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.916 1.358 -9.248 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.017 2.326 -10.413 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -0.531 4.680 -8.460 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.811 3.978 -9.477 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.024 4.067 -7.713 1.00 0.00 H new ATOM 60 N CYS A 31 -3.597 1.933 -9.863 1.00 0.00 N ATOM 61 CA CYS A 31 -4.367 1.939 -11.094 1.00 0.00 C ATOM 62 C CYS A 31 -4.068 3.238 -11.844 1.00 0.00 C ATOM 63 O CYS A 31 -4.428 4.321 -11.385 1.00 0.00 O ATOM 64 CB CYS A 31 -5.864 1.767 -10.826 1.00 0.00 C ATOM 65 SG CYS A 31 -6.768 1.595 -12.407 1.00 0.00 S ATOM 0 H CYS A 31 -4.045 2.405 -9.078 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.075 1.090 -11.711 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.032 0.887 -10.204 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.244 2.626 -10.272 1.00 0.00 H new ATOM 0 HG CYS A 31 -7.879 0.951 -12.204 1.00 0.00 H new ATOM 70 N PHE A 32 -3.411 3.088 -12.985 1.00 0.00 N ATOM 71 CA PHE A 32 -3.059 4.236 -13.803 1.00 0.00 C ATOM 72 C PHE A 32 -4.230 4.655 -14.692 1.00 0.00 C ATOM 73 O PHE A 32 -4.067 5.477 -15.593 1.00 0.00 O ATOM 74 CB PHE A 32 -1.887 3.811 -14.689 1.00 0.00 C ATOM 75 CG PHE A 32 -0.767 4.850 -14.782 1.00 0.00 C ATOM 76 CD1 PHE A 32 -1.030 6.090 -15.275 1.00 0.00 C ATOM 77 CD2 PHE A 32 0.489 4.533 -14.370 1.00 0.00 C ATOM 78 CE1 PHE A 32 0.009 7.055 -15.360 1.00 0.00 C ATOM 79 CE2 PHE A 32 1.529 5.498 -14.455 1.00 0.00 C ATOM 80 CZ PHE A 32 1.266 6.738 -14.948 1.00 0.00 C ATOM 0 H PHE A 32 -3.113 2.188 -13.362 1.00 0.00 H new ATOM 0 HA PHE A 32 -2.801 5.082 -13.166 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -1.473 2.879 -14.304 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -2.260 3.603 -15.692 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -2.028 6.341 -15.602 1.00 0.00 H new ATOM 0 HD2 PHE A 32 0.697 3.548 -13.978 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -0.199 8.040 -15.752 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.527 5.247 -14.128 1.00 0.00 H new ATOM 0 HZ PHE A 32 2.056 7.472 -15.012 1.00 0.00 H new ATOM 90 N SER A 33 -5.385 4.072 -14.410 1.00 0.00 N ATOM 91 CA SER A 33 -6.584 4.375 -15.173 1.00 0.00 C ATOM 92 C SER A 33 -7.509 5.280 -14.357 1.00 0.00 C ATOM 93 O SER A 33 -8.004 6.286 -14.864 1.00 0.00 O ATOM 94 CB SER A 33 -7.317 3.095 -15.579 1.00 0.00 C ATOM 95 OG SER A 33 -7.213 2.841 -16.978 1.00 0.00 O ATOM 0 H SER A 33 -5.517 3.390 -13.663 1.00 0.00 H new ATOM 0 HA SER A 33 -6.287 4.896 -16.083 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.906 2.251 -15.026 1.00 0.00 H new ATOM 0 HB3 SER A 33 -8.368 3.176 -15.302 1.00 0.00 H new ATOM 0 HG SER A 33 -7.692 2.015 -17.197 1.00 0.00 H new ATOM 101 N CYS A 34 -7.715 4.891 -13.107 1.00 0.00 N ATOM 102 CA CYS A 34 -8.572 5.655 -12.217 1.00 0.00 C ATOM 103 C CYS A 34 -7.683 6.436 -11.249 1.00 0.00 C ATOM 104 O CYS A 34 -8.000 7.569 -10.885 1.00 0.00 O ATOM 105 CB CYS A 34 -9.566 4.755 -11.479 1.00 0.00 C ATOM 106 SG CYS A 34 -8.674 3.416 -10.610 1.00 0.00 S ATOM 0 H CYS A 34 -7.303 4.056 -12.690 1.00 0.00 H new ATOM 0 HA CYS A 34 -9.176 6.352 -12.798 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -10.140 5.344 -10.764 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -10.278 4.329 -12.186 1.00 0.00 H new ATOM 0 HG CYS A 34 -8.059 2.670 -11.479 1.00 0.00 H new ATOM 111 N GLY A 35 -6.587 5.802 -10.857 1.00 0.00 N ATOM 112 CA GLY A 35 -5.650 6.424 -9.937 1.00 0.00 C ATOM 113 C GLY A 35 -5.893 5.950 -8.503 1.00 0.00 C ATOM 114 O GLY A 35 -5.575 6.659 -7.549 1.00 0.00 O ATOM 0 H GLY A 35 -6.327 4.863 -11.160 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.629 6.185 -10.235 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.751 7.508 -9.987 1.00 0.00 H new ATOM 118 N LYS A 36 -6.456 4.756 -8.396 1.00 0.00 N ATOM 119 CA LYS A 36 -6.746 4.180 -7.093 1.00 0.00 C ATOM 120 C LYS A 36 -5.701 3.109 -6.770 1.00 0.00 C ATOM 121 O LYS A 36 -4.759 2.905 -7.535 1.00 0.00 O ATOM 122 CB LYS A 36 -8.186 3.668 -7.043 1.00 0.00 C ATOM 123 CG LYS A 36 -9.021 4.477 -6.047 1.00 0.00 C ATOM 124 CD LYS A 36 -9.671 5.683 -6.729 1.00 0.00 C ATOM 125 CE LYS A 36 -9.841 6.842 -5.746 1.00 0.00 C ATOM 126 NZ LYS A 36 -8.702 7.781 -5.849 1.00 0.00 N ATOM 0 H LYS A 36 -6.719 4.171 -9.189 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.675 4.941 -6.315 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.633 3.732 -8.035 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -8.192 2.616 -6.758 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -9.792 3.841 -5.612 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.388 4.816 -5.227 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.058 6.003 -7.572 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -10.643 5.398 -7.132 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.773 7.368 -5.953 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.911 6.456 -4.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -8.834 8.562 -5.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.818 7.279 -5.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.653 8.163 -6.815 1.00 0.00 H new ATOM 140 N THR A 37 -5.903 2.453 -5.637 1.00 0.00 N ATOM 141 CA THR A 37 -4.991 1.409 -5.205 1.00 0.00 C ATOM 142 C THR A 37 -5.751 0.103 -4.962 1.00 0.00 C ATOM 143 O THR A 37 -6.902 0.122 -4.527 1.00 0.00 O ATOM 144 CB THR A 37 -4.245 1.916 -3.968 1.00 0.00 C ATOM 145 OG1 THR A 37 -5.194 1.786 -2.913 1.00 0.00 O ATOM 146 CG2 THR A 37 -3.961 3.418 -4.031 1.00 0.00 C ATOM 0 H THR A 37 -6.685 2.625 -5.005 1.00 0.00 H new ATOM 0 HA THR A 37 -4.256 1.182 -5.977 1.00 0.00 H new ATOM 0 HB THR A 37 -3.306 1.373 -3.862 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.793 2.091 -2.073 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.431 3.726 -3.130 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.348 3.636 -4.905 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.902 3.964 -4.102 1.00 0.00 H new ATOM 154 N GLY A 38 -5.077 -0.999 -5.254 1.00 0.00 N ATOM 155 CA GLY A 38 -5.674 -2.312 -5.074 1.00 0.00 C ATOM 156 C GLY A 38 -5.825 -3.035 -6.414 1.00 0.00 C ATOM 157 O GLY A 38 -6.497 -4.062 -6.498 1.00 0.00 O ATOM 0 H GLY A 38 -4.123 -1.010 -5.614 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -5.055 -2.908 -4.403 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -6.650 -2.210 -4.600 1.00 0.00 H new ATOM 161 N HIS A 39 -5.188 -2.470 -7.430 1.00 0.00 N ATOM 162 CA HIS A 39 -5.242 -3.048 -8.762 1.00 0.00 C ATOM 163 C HIS A 39 -4.349 -2.243 -9.708 1.00 0.00 C ATOM 164 O HIS A 39 -4.105 -1.059 -9.479 1.00 0.00 O ATOM 165 CB HIS A 39 -6.688 -3.145 -9.252 1.00 0.00 C ATOM 166 CG HIS A 39 -7.341 -1.809 -9.510 1.00 0.00 C ATOM 167 ND1 HIS A 39 -7.470 -0.837 -8.534 1.00 0.00 N ATOM 168 CD2 HIS A 39 -7.899 -1.292 -10.643 1.00 0.00 C ATOM 169 CE1 HIS A 39 -8.081 0.213 -9.065 1.00 0.00 C ATOM 170 NE2 HIS A 39 -8.346 -0.072 -10.373 1.00 0.00 N ATOM 0 H HIS A 39 -4.632 -1.618 -7.357 1.00 0.00 H new ATOM 0 HA HIS A 39 -4.858 -4.068 -8.736 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -6.711 -3.732 -10.170 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -7.276 -3.688 -8.512 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -7.149 -0.915 -7.569 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -7.966 -1.791 -11.598 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -8.326 1.132 -8.553 1.00 0.00 H new ATOM 178 N ILE A 40 -3.884 -2.918 -10.748 1.00 0.00 N ATOM 179 CA ILE A 40 -3.022 -2.280 -11.729 1.00 0.00 C ATOM 180 C ILE A 40 -3.859 -1.856 -12.937 1.00 0.00 C ATOM 181 O ILE A 40 -4.973 -2.341 -13.128 1.00 0.00 O ATOM 182 CB ILE A 40 -1.848 -3.194 -12.085 1.00 0.00 C ATOM 183 CG1 ILE A 40 -0.996 -3.499 -10.851 1.00 0.00 C ATOM 184 CG2 ILE A 40 -1.016 -2.600 -13.223 1.00 0.00 C ATOM 185 CD1 ILE A 40 -1.225 -4.931 -10.366 1.00 0.00 C ATOM 0 H ILE A 40 -4.087 -3.900 -10.933 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.578 -1.375 -11.315 1.00 0.00 H new ATOM 0 HB ILE A 40 -2.250 -4.143 -12.441 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.058 -3.356 -11.088 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -1.241 -2.798 -10.053 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -0.188 -3.269 -13.456 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -1.643 -2.477 -14.106 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.623 -1.630 -12.919 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.607 -5.121 -9.488 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -2.275 -5.064 -10.106 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.956 -5.631 -11.157 1.00 0.00 H new ATOM 197 N LYS A 41 -3.290 -0.952 -13.723 1.00 0.00 N ATOM 198 CA LYS A 41 -3.970 -0.457 -14.907 1.00 0.00 C ATOM 199 C LYS A 41 -4.471 -1.642 -15.736 1.00 0.00 C ATOM 200 O LYS A 41 -5.657 -1.727 -16.049 1.00 0.00 O ATOM 201 CB LYS A 41 -3.062 0.499 -15.686 1.00 0.00 C ATOM 202 CG LYS A 41 -1.724 -0.164 -16.016 1.00 0.00 C ATOM 203 CD LYS A 41 -0.598 0.871 -16.069 1.00 0.00 C ATOM 204 CE LYS A 41 0.720 0.225 -16.500 1.00 0.00 C ATOM 205 NZ LYS A 41 1.849 1.159 -16.286 1.00 0.00 N ATOM 0 H LYS A 41 -2.366 -0.550 -13.562 1.00 0.00 H new ATOM 0 HA LYS A 41 -4.845 0.129 -14.627 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.557 0.807 -16.607 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.890 1.402 -15.100 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.493 -0.920 -15.265 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.795 -0.678 -16.974 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -0.863 1.666 -16.766 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -0.477 1.333 -15.089 1.00 0.00 H new ATOM 0 HE2 LYS A 41 0.885 -0.691 -15.933 1.00 0.00 H new ATOM 0 HE3 LYS A 41 0.667 -0.056 -17.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 2.736 0.705 -16.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 1.697 2.022 -16.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 1.908 1.407 -15.278 1.00 0.00 H new ATOM 219 N ARG A 42 -3.541 -2.525 -16.068 1.00 0.00 N ATOM 220 CA ARG A 42 -3.874 -3.701 -16.854 1.00 0.00 C ATOM 221 C ARG A 42 -4.954 -4.523 -16.149 1.00 0.00 C ATOM 222 O ARG A 42 -5.734 -5.219 -16.799 1.00 0.00 O ATOM 223 CB ARG A 42 -2.641 -4.578 -17.081 1.00 0.00 C ATOM 224 CG ARG A 42 -2.831 -5.487 -18.297 1.00 0.00 C ATOM 225 CD ARG A 42 -2.258 -4.840 -19.560 1.00 0.00 C ATOM 226 NE ARG A 42 -0.792 -5.034 -19.608 1.00 0.00 N ATOM 227 CZ ARG A 42 -0.195 -6.129 -20.098 1.00 0.00 C ATOM 228 NH1 ARG A 42 -0.935 -7.134 -20.586 1.00 0.00 N ATOM 229 NH2 ARG A 42 1.142 -6.218 -20.102 1.00 0.00 N ATOM 0 H ARG A 42 -2.558 -2.450 -15.807 1.00 0.00 H new ATOM 0 HA ARG A 42 -4.246 -3.360 -17.820 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -1.764 -3.948 -17.227 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.454 -5.184 -16.195 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -2.341 -6.444 -18.120 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -3.892 -5.693 -18.439 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -2.720 -5.278 -20.445 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.493 -3.776 -19.572 1.00 0.00 H new ATOM 0 HE ARG A 42 -0.199 -4.288 -19.245 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -1.953 -7.065 -20.584 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.481 -7.968 -20.959 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.705 -5.452 -19.732 1.00 0.00 H new ATOM 0 HH22 ARG A 42 1.597 -7.051 -20.475 1.00 0.00 H new ATOM 243 N ASP A 43 -4.967 -4.417 -14.828 1.00 0.00 N ATOM 244 CA ASP A 43 -5.938 -5.142 -14.028 1.00 0.00 C ATOM 245 C ASP A 43 -7.285 -4.417 -14.089 1.00 0.00 C ATOM 246 O ASP A 43 -8.337 -5.043 -13.964 1.00 0.00 O ATOM 247 CB ASP A 43 -5.504 -5.210 -12.563 1.00 0.00 C ATOM 248 CG ASP A 43 -4.093 -5.756 -12.331 1.00 0.00 C ATOM 249 OD1 ASP A 43 -3.447 -6.105 -13.342 1.00 0.00 O ATOM 250 OD2 ASP A 43 -3.694 -5.812 -11.148 1.00 0.00 O ATOM 0 H ASP A 43 -4.320 -3.839 -14.292 1.00 0.00 H new ATOM 0 HA ASP A 43 -6.017 -6.153 -14.428 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -5.565 -4.209 -12.135 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -6.213 -5.834 -12.018 1.00 0.00 H new ATOM 255 N CYS A 44 -7.209 -3.108 -14.280 1.00 0.00 N ATOM 256 CA CYS A 44 -8.407 -2.292 -14.360 1.00 0.00 C ATOM 257 C CYS A 44 -8.990 -2.430 -15.767 1.00 0.00 C ATOM 258 O CYS A 44 -8.448 -1.878 -16.724 1.00 0.00 O ATOM 259 CB CYS A 44 -8.123 -0.833 -13.999 1.00 0.00 C ATOM 260 SG CYS A 44 -9.661 -0.016 -13.436 1.00 0.00 S ATOM 0 H CYS A 44 -6.335 -2.592 -14.382 1.00 0.00 H new ATOM 0 HA CYS A 44 -9.137 -2.642 -13.630 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -7.368 -0.784 -13.215 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.718 -0.308 -14.864 1.00 0.00 H new ATOM 0 HG CYS A 44 -9.628 0.128 -12.144 1.00 0.00 H new