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 154:sc= -1.31 USER MOD Set 1.2: A 34 CYS SG : rot -62:sc= -2.21 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -2.78! C(o=-5.3!,f=-13!) USER MOD Set 1.4: A 44 CYS SG : rot 107:sc= 0.974 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 -2.840 -2.599 -3.899 1.00 0.00 N ATOM 31 CA PRO A 29 -4.187 -3.100 -3.686 1.00 0.00 C ATOM 32 C PRO A 29 -4.234 -4.058 -2.493 1.00 0.00 C ATOM 33 O PRO A 29 -3.448 -5.001 -2.418 1.00 0.00 O ATOM 34 CB PRO A 29 -4.569 -3.768 -4.997 1.00 0.00 C ATOM 35 CG PRO A 29 -3.263 -4.023 -5.732 1.00 0.00 C ATOM 36 CD PRO A 29 -2.176 -3.214 -5.044 1.00 0.00 C ATOM 0 HA PRO A 29 -4.894 -2.310 -3.434 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -5.105 -4.700 -4.819 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.229 -3.128 -5.583 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -3.017 -5.085 -5.716 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -3.351 -3.732 -6.779 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -1.349 -3.850 -4.728 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -1.760 -2.460 -5.713 1.00 0.00 H new ATOM 44 N VAL A 30 -5.162 -3.780 -1.590 1.00 0.00 N ATOM 45 CA VAL A 30 -5.321 -4.604 -0.403 1.00 0.00 C ATOM 46 C VAL A 30 -6.469 -5.592 -0.624 1.00 0.00 C ATOM 47 O VAL A 30 -7.511 -5.227 -1.165 1.00 0.00 O ATOM 48 CB VAL A 30 -5.524 -3.717 0.827 1.00 0.00 C ATOM 49 CG1 VAL A 30 -6.819 -2.910 0.713 1.00 0.00 C ATOM 50 CG2 VAL A 30 -5.507 -4.548 2.112 1.00 0.00 C ATOM 0 H VAL A 30 -5.812 -2.996 -1.656 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.419 -5.188 -0.220 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.693 -3.013 0.873 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.939 -2.288 1.600 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.775 -2.275 -0.172 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.666 -3.591 0.630 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.653 -3.893 2.971 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.308 -5.287 2.078 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.548 -5.057 2.203 1.00 0.00 H new ATOM 60 N CYS A 31 -6.238 -6.823 -0.194 1.00 0.00 N ATOM 61 CA CYS A 31 -7.240 -7.866 -0.337 1.00 0.00 C ATOM 62 C CYS A 31 -8.061 -7.924 0.953 1.00 0.00 C ATOM 63 O CYS A 31 -7.541 -8.285 2.008 1.00 0.00 O ATOM 64 CB CYS A 31 -6.605 -9.218 -0.671 1.00 0.00 C ATOM 65 SG CYS A 31 -7.910 -10.454 -1.018 1.00 0.00 S ATOM 0 H CYS A 31 -5.372 -7.122 0.254 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.897 -7.630 -1.174 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.949 -9.117 -1.536 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.986 -9.554 0.161 1.00 0.00 H new ATOM 0 HG CYS A 31 -7.435 -11.379 -1.798 1.00 0.00 H new ATOM 70 N PHE A 32 -9.329 -7.565 0.826 1.00 0.00 N ATOM 71 CA PHE A 32 -10.228 -7.572 1.968 1.00 0.00 C ATOM 72 C PHE A 32 -10.813 -8.968 2.196 1.00 0.00 C ATOM 73 O PHE A 32 -11.759 -9.130 2.966 1.00 0.00 O ATOM 74 CB PHE A 32 -11.366 -6.601 1.649 1.00 0.00 C ATOM 75 CG PHE A 32 -11.599 -5.541 2.727 1.00 0.00 C ATOM 76 CD1 PHE A 32 -10.865 -4.395 2.724 1.00 0.00 C ATOM 77 CD2 PHE A 32 -12.540 -5.743 3.688 1.00 0.00 C ATOM 78 CE1 PHE A 32 -11.081 -3.411 3.725 1.00 0.00 C ATOM 79 CE2 PHE A 32 -12.756 -4.758 4.687 1.00 0.00 C ATOM 80 CZ PHE A 32 -12.022 -3.613 4.685 1.00 0.00 C ATOM 0 H PHE A 32 -9.756 -7.267 -0.051 1.00 0.00 H new ATOM 0 HA PHE A 32 -9.687 -7.282 2.869 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -11.150 -6.102 0.704 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -12.286 -7.169 1.507 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -10.118 -4.234 1.960 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -13.123 -6.652 3.691 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -10.498 -2.502 3.724 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -13.504 -4.918 5.449 1.00 0.00 H new ATOM 0 HZ PHE A 32 -12.187 -2.864 5.446 1.00 0.00 H new ATOM 90 N SER A 33 -10.226 -9.940 1.514 1.00 0.00 N ATOM 91 CA SER A 33 -10.677 -11.316 1.633 1.00 0.00 C ATOM 92 C SER A 33 -9.668 -12.130 2.444 1.00 0.00 C ATOM 93 O SER A 33 -10.048 -12.884 3.338 1.00 0.00 O ATOM 94 CB SER A 33 -10.885 -11.948 0.255 1.00 0.00 C ATOM 95 OG SER A 33 -12.258 -11.957 -0.127 1.00 0.00 O ATOM 0 H SER A 33 -9.442 -9.802 0.877 1.00 0.00 H new ATOM 0 HA SER A 33 -11.635 -11.318 2.152 1.00 0.00 H new ATOM 0 HB2 SER A 33 -10.306 -11.398 -0.487 1.00 0.00 H new ATOM 0 HB3 SER A 33 -10.504 -12.969 0.263 1.00 0.00 H new ATOM 0 HG SER A 33 -12.348 -12.367 -1.013 1.00 0.00 H new ATOM 101 N CYS A 34 -8.401 -11.950 2.102 1.00 0.00 N ATOM 102 CA CYS A 34 -7.333 -12.659 2.787 1.00 0.00 C ATOM 103 C CYS A 34 -6.615 -11.671 3.709 1.00 0.00 C ATOM 104 O CYS A 34 -6.161 -12.043 4.790 1.00 0.00 O ATOM 105 CB CYS A 34 -6.370 -13.322 1.801 1.00 0.00 C ATOM 106 SG CYS A 34 -5.712 -12.076 0.633 1.00 0.00 S ATOM 0 H CYS A 34 -8.090 -11.324 1.360 1.00 0.00 H new ATOM 0 HA CYS A 34 -7.755 -13.469 3.382 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.550 -13.793 2.343 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.885 -14.111 1.252 1.00 0.00 H new ATOM 0 HG CYS A 34 -6.691 -11.563 -0.051 1.00 0.00 H new ATOM 111 N GLY A 35 -6.535 -10.432 3.248 1.00 0.00 N ATOM 112 CA GLY A 35 -5.880 -9.387 4.017 1.00 0.00 C ATOM 113 C GLY A 35 -4.423 -9.218 3.582 1.00 0.00 C ATOM 114 O GLY A 35 -3.584 -8.781 4.368 1.00 0.00 O ATOM 0 H GLY A 35 -6.913 -10.128 2.351 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.414 -8.446 3.887 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.920 -9.632 5.078 1.00 0.00 H new ATOM 118 N LYS A 36 -4.167 -9.573 2.332 1.00 0.00 N ATOM 119 CA LYS A 36 -2.826 -9.465 1.783 1.00 0.00 C ATOM 120 C LYS A 36 -2.745 -8.230 0.885 1.00 0.00 C ATOM 121 O LYS A 36 -3.709 -7.474 0.774 1.00 0.00 O ATOM 122 CB LYS A 36 -2.430 -10.765 1.080 1.00 0.00 C ATOM 123 CG LYS A 36 -1.939 -11.807 2.086 1.00 0.00 C ATOM 124 CD LYS A 36 -0.913 -12.746 1.449 1.00 0.00 C ATOM 125 CE LYS A 36 -1.591 -13.995 0.883 1.00 0.00 C ATOM 126 NZ LYS A 36 -0.858 -15.213 1.293 1.00 0.00 N ATOM 0 H LYS A 36 -4.866 -9.936 1.683 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.097 -9.326 2.581 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.285 -11.160 0.530 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -1.647 -10.563 0.349 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.494 -11.306 2.945 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -2.785 -12.386 2.457 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -0.382 -12.224 0.653 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -0.170 -13.036 2.192 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -2.621 -14.048 1.235 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -1.628 -13.935 -0.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -1.331 -16.052 0.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 0.118 -15.167 0.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -0.845 -15.277 2.331 1.00 0.00 H new ATOM 140 N THR A 37 -1.585 -8.062 0.266 1.00 0.00 N ATOM 141 CA THR A 37 -1.364 -6.932 -0.620 1.00 0.00 C ATOM 142 C THR A 37 -0.910 -7.414 -1.997 1.00 0.00 C ATOM 143 O THR A 37 -0.170 -8.391 -2.105 1.00 0.00 O ATOM 144 CB THR A 37 -0.366 -5.990 0.056 1.00 0.00 C ATOM 145 OG1 THR A 37 0.895 -6.629 -0.133 1.00 0.00 O ATOM 146 CG2 THR A 37 -0.537 -5.945 1.575 1.00 0.00 C ATOM 0 H THR A 37 -0.788 -8.691 0.361 1.00 0.00 H new ATOM 0 HA THR A 37 -2.287 -6.379 -0.794 1.00 0.00 H new ATOM 0 HB THR A 37 -0.482 -4.985 -0.351 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.602 -6.085 0.273 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.196 -5.262 2.004 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.542 -5.599 1.818 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.388 -6.943 1.988 1.00 0.00 H new ATOM 154 N GLY A 38 -1.373 -6.708 -3.019 1.00 0.00 N ATOM 155 CA GLY A 38 -1.022 -7.052 -4.387 1.00 0.00 C ATOM 156 C GLY A 38 -2.266 -7.434 -5.191 1.00 0.00 C ATOM 157 O GLY A 38 -2.156 -7.963 -6.297 1.00 0.00 O ATOM 0 H GLY A 38 -1.988 -5.900 -2.927 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.523 -6.207 -4.862 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.315 -7.882 -4.387 1.00 0.00 H new ATOM 161 N HIS A 39 -3.421 -7.153 -4.606 1.00 0.00 N ATOM 162 CA HIS A 39 -4.684 -7.461 -5.254 1.00 0.00 C ATOM 163 C HIS A 39 -5.840 -6.944 -4.397 1.00 0.00 C ATOM 164 O HIS A 39 -5.705 -6.811 -3.181 1.00 0.00 O ATOM 165 CB HIS A 39 -4.789 -8.957 -5.553 1.00 0.00 C ATOM 166 CG HIS A 39 -4.896 -9.825 -4.321 1.00 0.00 C ATOM 167 ND1 HIS A 39 -3.934 -9.834 -3.327 1.00 0.00 N ATOM 168 CD2 HIS A 39 -5.859 -10.708 -3.934 1.00 0.00 C ATOM 169 CE1 HIS A 39 -4.311 -10.690 -2.389 1.00 0.00 C ATOM 170 NE2 HIS A 39 -5.504 -11.232 -2.767 1.00 0.00 N ATOM 0 H HIS A 39 -3.508 -6.715 -3.689 1.00 0.00 H new ATOM 0 HA HIS A 39 -4.737 -6.953 -6.217 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.661 -9.130 -6.184 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.915 -9.264 -6.126 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -3.080 -9.276 -3.318 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -6.759 -10.942 -4.484 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -3.769 -10.919 -1.483 1.00 0.00 H new ATOM 178 N ILE A 40 -6.951 -6.668 -5.063 1.00 0.00 N ATOM 179 CA ILE A 40 -8.131 -6.170 -4.377 1.00 0.00 C ATOM 180 C ILE A 40 -9.093 -7.331 -4.116 1.00 0.00 C ATOM 181 O ILE A 40 -8.985 -8.385 -4.742 1.00 0.00 O ATOM 182 CB ILE A 40 -8.760 -5.016 -5.161 1.00 0.00 C ATOM 183 CG1 ILE A 40 -7.778 -3.850 -5.301 1.00 0.00 C ATOM 184 CG2 ILE A 40 -10.082 -4.578 -4.528 1.00 0.00 C ATOM 185 CD1 ILE A 40 -7.233 -3.761 -6.728 1.00 0.00 C ATOM 0 H ILE A 40 -7.059 -6.780 -6.071 1.00 0.00 H new ATOM 0 HA ILE A 40 -7.860 -5.756 -3.406 1.00 0.00 H new ATOM 0 HB ILE A 40 -8.987 -5.370 -6.167 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -8.276 -2.917 -5.039 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -6.953 -3.978 -4.600 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -10.507 -3.757 -5.105 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -10.778 -5.417 -4.523 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -9.904 -4.248 -3.505 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -6.538 -2.925 -6.800 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -6.714 -4.687 -6.978 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -8.058 -3.608 -7.424 1.00 0.00 H new ATOM 197 N LYS A 41 -10.013 -7.099 -3.191 1.00 0.00 N ATOM 198 CA LYS A 41 -10.993 -8.113 -2.839 1.00 0.00 C ATOM 199 C LYS A 41 -11.648 -8.646 -4.114 1.00 0.00 C ATOM 200 O LYS A 41 -11.648 -9.853 -4.358 1.00 0.00 O ATOM 201 CB LYS A 41 -11.991 -7.561 -1.819 1.00 0.00 C ATOM 202 CG LYS A 41 -12.829 -6.434 -2.427 1.00 0.00 C ATOM 203 CD LYS A 41 -13.627 -5.701 -1.346 1.00 0.00 C ATOM 204 CE LYS A 41 -14.099 -4.334 -1.845 1.00 0.00 C ATOM 205 NZ LYS A 41 -13.014 -3.335 -1.723 1.00 0.00 N ATOM 0 H LYS A 41 -10.101 -6.224 -2.675 1.00 0.00 H new ATOM 0 HA LYS A 41 -10.509 -8.959 -2.351 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -12.646 -8.362 -1.476 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -11.456 -7.190 -0.945 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -12.177 -5.729 -2.944 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -13.510 -6.844 -3.172 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -14.488 -6.302 -1.054 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -13.010 -5.574 -0.457 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -14.416 -4.410 -2.885 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -14.966 -4.010 -1.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -13.351 -2.413 -2.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -12.730 -3.251 -0.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -12.197 -3.638 -2.291 1.00 0.00 H new ATOM 219 N ARG A 42 -12.190 -7.723 -4.894 1.00 0.00 N ATOM 220 CA ARG A 42 -12.847 -8.086 -6.138 1.00 0.00 C ATOM 221 C ARG A 42 -11.877 -8.836 -7.051 1.00 0.00 C ATOM 222 O ARG A 42 -12.295 -9.655 -7.869 1.00 0.00 O ATOM 223 CB ARG A 42 -13.368 -6.847 -6.867 1.00 0.00 C ATOM 224 CG ARG A 42 -14.495 -6.178 -6.077 1.00 0.00 C ATOM 225 CD ARG A 42 -15.843 -6.833 -6.383 1.00 0.00 C ATOM 226 NE ARG A 42 -16.845 -6.424 -5.374 1.00 0.00 N ATOM 227 CZ ARG A 42 -18.134 -6.792 -5.402 1.00 0.00 C ATOM 228 NH1 ARG A 42 -18.584 -7.579 -6.389 1.00 0.00 N ATOM 229 NH2 ARG A 42 -18.971 -6.372 -4.444 1.00 0.00 N ATOM 0 H ARG A 42 -12.188 -6.724 -4.689 1.00 0.00 H new ATOM 0 HA ARG A 42 -13.691 -8.730 -5.892 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -12.553 -6.139 -7.015 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -13.730 -7.128 -7.856 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -14.287 -6.248 -5.009 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -14.538 -5.117 -6.325 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -16.179 -6.545 -7.379 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -15.738 -7.918 -6.384 1.00 0.00 H new ATOM 0 HE ARG A 42 -16.536 -5.824 -4.609 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -17.946 -7.898 -7.118 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -19.564 -7.859 -6.411 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -18.628 -5.772 -3.694 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -19.952 -6.652 -4.465 1.00 0.00 H new ATOM 243 N ASP A 43 -10.598 -8.532 -6.882 1.00 0.00 N ATOM 244 CA ASP A 43 -9.565 -9.167 -7.681 1.00 0.00 C ATOM 245 C ASP A 43 -9.292 -10.569 -7.132 1.00 0.00 C ATOM 246 O ASP A 43 -8.890 -11.463 -7.877 1.00 0.00 O ATOM 247 CB ASP A 43 -8.257 -8.375 -7.622 1.00 0.00 C ATOM 248 CG ASP A 43 -8.384 -6.891 -7.975 1.00 0.00 C ATOM 249 OD1 ASP A 43 -9.503 -6.494 -8.366 1.00 0.00 O ATOM 250 OD2 ASP A 43 -7.360 -6.187 -7.844 1.00 0.00 O ATOM 0 H ASP A 43 -10.254 -7.853 -6.202 1.00 0.00 H new ATOM 0 HA ASP A 43 -9.915 -9.209 -8.712 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -7.843 -8.460 -6.617 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.540 -8.835 -8.302 1.00 0.00 H new ATOM 255 N CYS A 44 -9.521 -10.718 -5.836 1.00 0.00 N ATOM 256 CA CYS A 44 -9.305 -11.996 -5.180 1.00 0.00 C ATOM 257 C CYS A 44 -10.513 -12.891 -5.463 1.00 0.00 C ATOM 258 O CYS A 44 -11.600 -12.659 -4.936 1.00 0.00 O ATOM 259 CB CYS A 44 -9.059 -11.827 -3.679 1.00 0.00 C ATOM 260 SG CYS A 44 -8.142 -13.270 -3.029 1.00 0.00 S ATOM 0 H CYS A 44 -9.854 -9.975 -5.222 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.405 -12.465 -5.578 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.493 -10.914 -3.495 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -10.010 -11.724 -3.156 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.914 -12.926 -2.776 1.00 0.00 H new