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 149:sc= -0.0355 USER MOD Set 1.2: A 34 CYS SG : rot -60:sc= -2.23 USER MOD Set 1.3: A 36 LYS NZ :NH3+ -162:sc= -0.0114 (180deg=-0.354) USER MOD Set 1.4: A 39 HIS : no HE2:sc= -2.35! C(o=-3.7!,f=-12!) USER MOD Set 1.5: A 44 CYS SG : rot 106:sc= 0.957 USER MOD Single : A 33 SER OG : rot 180:sc= 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 4.454 -3.049 0.745 1.00 0.00 N ATOM 31 CA PRO A 29 5.743 -2.786 1.363 1.00 0.00 C ATOM 32 C PRO A 29 6.730 -3.920 1.074 1.00 0.00 C ATOM 33 O PRO A 29 6.433 -5.086 1.328 1.00 0.00 O ATOM 34 CB PRO A 29 5.443 -2.622 2.844 1.00 0.00 C ATOM 35 CG PRO A 29 4.080 -3.255 3.066 1.00 0.00 C ATOM 36 CD PRO A 29 3.436 -3.466 1.705 1.00 0.00 C ATOM 0 HA PRO A 29 6.226 -1.892 0.967 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.204 -3.110 3.453 1.00 0.00 H new ATOM 0 HB3 PRO A 29 5.435 -1.569 3.127 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.181 -4.205 3.592 1.00 0.00 H new ATOM 0 HG3 PRO A 29 3.457 -2.612 3.687 1.00 0.00 H new ATOM 0 HD2 PRO A 29 3.156 -4.509 1.557 1.00 0.00 H new ATOM 0 HD3 PRO A 29 2.527 -2.874 1.601 1.00 0.00 H new ATOM 44 N VAL A 30 7.884 -3.537 0.549 1.00 0.00 N ATOM 45 CA VAL A 30 8.917 -4.506 0.223 1.00 0.00 C ATOM 46 C VAL A 30 9.944 -4.551 1.356 1.00 0.00 C ATOM 47 O VAL A 30 10.345 -3.511 1.876 1.00 0.00 O ATOM 48 CB VAL A 30 9.538 -4.173 -1.135 1.00 0.00 C ATOM 49 CG1 VAL A 30 10.234 -2.811 -1.100 1.00 0.00 C ATOM 50 CG2 VAL A 30 10.505 -5.272 -1.579 1.00 0.00 C ATOM 0 H VAL A 30 8.127 -2.568 0.341 1.00 0.00 H new ATOM 0 HA VAL A 30 8.489 -5.504 0.133 1.00 0.00 H new ATOM 0 HB VAL A 30 8.733 -4.119 -1.868 1.00 0.00 H new ATOM 0 HG11 VAL A 30 10.667 -2.598 -2.077 1.00 0.00 H new ATOM 0 HG12 VAL A 30 9.508 -2.038 -0.849 1.00 0.00 H new ATOM 0 HG13 VAL A 30 11.024 -2.825 -0.349 1.00 0.00 H new ATOM 0 HG21 VAL A 30 10.933 -5.011 -2.547 1.00 0.00 H new ATOM 0 HG22 VAL A 30 11.304 -5.372 -0.844 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.968 -6.217 -1.662 1.00 0.00 H new ATOM 60 N CYS A 31 10.340 -5.766 1.705 1.00 0.00 N ATOM 61 CA CYS A 31 11.313 -5.960 2.767 1.00 0.00 C ATOM 62 C CYS A 31 12.704 -6.048 2.134 1.00 0.00 C ATOM 63 O CYS A 31 13.005 -7.002 1.419 1.00 0.00 O ATOM 64 CB CYS A 31 10.990 -7.194 3.612 1.00 0.00 C ATOM 65 SG CYS A 31 12.136 -7.296 5.035 1.00 0.00 S ATOM 0 H CYS A 31 10.005 -6.626 1.271 1.00 0.00 H new ATOM 0 HA CYS A 31 11.280 -5.114 3.453 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.961 -7.143 3.967 1.00 0.00 H new ATOM 0 HB3 CYS A 31 11.073 -8.094 3.003 1.00 0.00 H new ATOM 0 HG CYS A 31 11.534 -7.864 6.037 1.00 0.00 H new ATOM 70 N PHE A 32 13.514 -5.040 2.420 1.00 0.00 N ATOM 71 CA PHE A 32 14.865 -4.991 1.889 1.00 0.00 C ATOM 72 C PHE A 32 15.823 -5.819 2.748 1.00 0.00 C ATOM 73 O PHE A 32 17.039 -5.738 2.582 1.00 0.00 O ATOM 74 CB PHE A 32 15.307 -3.527 1.920 1.00 0.00 C ATOM 75 CG PHE A 32 15.788 -2.993 0.570 1.00 0.00 C ATOM 76 CD1 PHE A 32 17.044 -3.280 0.133 1.00 0.00 C ATOM 77 CD2 PHE A 32 14.961 -2.230 -0.194 1.00 0.00 C ATOM 78 CE1 PHE A 32 17.491 -2.784 -1.121 1.00 0.00 C ATOM 79 CE2 PHE A 32 15.407 -1.733 -1.447 1.00 0.00 C ATOM 80 CZ PHE A 32 16.663 -2.022 -1.884 1.00 0.00 C ATOM 0 H PHE A 32 13.260 -4.250 3.013 1.00 0.00 H new ATOM 0 HA PHE A 32 14.881 -5.399 0.878 1.00 0.00 H new ATOM 0 HB2 PHE A 32 14.474 -2.914 2.266 1.00 0.00 H new ATOM 0 HB3 PHE A 32 16.109 -3.416 2.650 1.00 0.00 H new ATOM 0 HD1 PHE A 32 17.701 -3.885 0.740 1.00 0.00 H new ATOM 0 HD2 PHE A 32 13.964 -2.002 0.153 1.00 0.00 H new ATOM 0 HE1 PHE A 32 18.488 -3.012 -1.468 1.00 0.00 H new ATOM 0 HE2 PHE A 32 14.750 -1.126 -2.053 1.00 0.00 H new ATOM 0 HZ PHE A 32 17.002 -1.646 -2.838 1.00 0.00 H new ATOM 90 N SER A 33 15.238 -6.597 3.646 1.00 0.00 N ATOM 91 CA SER A 33 16.023 -7.439 4.532 1.00 0.00 C ATOM 92 C SER A 33 15.934 -8.899 4.083 1.00 0.00 C ATOM 93 O SER A 33 16.948 -9.588 3.994 1.00 0.00 O ATOM 94 CB SER A 33 15.556 -7.302 5.983 1.00 0.00 C ATOM 95 OG SER A 33 16.622 -6.940 6.855 1.00 0.00 O ATOM 0 H SER A 33 14.229 -6.662 3.779 1.00 0.00 H new ATOM 0 HA SER A 33 17.061 -7.111 4.481 1.00 0.00 H new ATOM 0 HB2 SER A 33 14.769 -6.550 6.041 1.00 0.00 H new ATOM 0 HB3 SER A 33 15.121 -8.245 6.314 1.00 0.00 H new ATOM 0 HG SER A 33 16.283 -6.861 7.771 1.00 0.00 H new ATOM 101 N CYS A 34 14.710 -9.327 3.810 1.00 0.00 N ATOM 102 CA CYS A 34 14.475 -10.693 3.372 1.00 0.00 C ATOM 103 C CYS A 34 14.194 -10.672 1.869 1.00 0.00 C ATOM 104 O CYS A 34 14.609 -11.575 1.144 1.00 0.00 O ATOM 105 CB CYS A 34 13.338 -11.351 4.157 1.00 0.00 C ATOM 106 SG CYS A 34 11.831 -10.317 4.062 1.00 0.00 S ATOM 0 H CYS A 34 13.871 -8.752 3.884 1.00 0.00 H new ATOM 0 HA CYS A 34 15.360 -11.299 3.567 1.00 0.00 H new ATOM 0 HB2 CYS A 34 13.134 -12.343 3.755 1.00 0.00 H new ATOM 0 HB3 CYS A 34 13.633 -11.484 5.198 1.00 0.00 H new ATOM 0 HG CYS A 34 12.077 -9.144 4.566 1.00 0.00 H new ATOM 111 N GLY A 35 13.489 -9.634 1.445 1.00 0.00 N ATOM 112 CA GLY A 35 13.147 -9.484 0.040 1.00 0.00 C ATOM 113 C GLY A 35 11.724 -9.976 -0.233 1.00 0.00 C ATOM 114 O GLY A 35 11.409 -10.388 -1.348 1.00 0.00 O ATOM 0 H GLY A 35 13.145 -8.888 2.050 1.00 0.00 H new ATOM 0 HA2 GLY A 35 13.236 -8.437 -0.250 1.00 0.00 H new ATOM 0 HA3 GLY A 35 13.853 -10.045 -0.572 1.00 0.00 H new ATOM 118 N LYS A 36 10.902 -9.916 0.804 1.00 0.00 N ATOM 119 CA LYS A 36 9.520 -10.350 0.691 1.00 0.00 C ATOM 120 C LYS A 36 8.609 -9.123 0.633 1.00 0.00 C ATOM 121 O LYS A 36 9.087 -7.990 0.606 1.00 0.00 O ATOM 122 CB LYS A 36 9.170 -11.324 1.817 1.00 0.00 C ATOM 123 CG LYS A 36 8.995 -12.746 1.278 1.00 0.00 C ATOM 124 CD LYS A 36 9.639 -13.770 2.215 1.00 0.00 C ATOM 125 CE LYS A 36 8.726 -14.074 3.404 1.00 0.00 C ATOM 126 NZ LYS A 36 8.953 -13.099 4.493 1.00 0.00 N ATOM 0 H LYS A 36 11.167 -9.573 1.727 1.00 0.00 H new ATOM 0 HA LYS A 36 9.369 -10.904 -0.235 1.00 0.00 H new ATOM 0 HB2 LYS A 36 9.957 -11.311 2.571 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.252 -11.002 2.309 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.934 -12.968 1.165 1.00 0.00 H new ATOM 0 HG3 LYS A 36 9.444 -12.821 0.287 1.00 0.00 H new ATOM 0 HD2 LYS A 36 9.847 -14.689 1.667 1.00 0.00 H new ATOM 0 HD3 LYS A 36 10.595 -13.389 2.574 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.683 -14.039 3.088 1.00 0.00 H new ATOM 0 HE3 LYS A 36 8.915 -15.084 3.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 8.572 -13.478 5.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.973 -12.927 4.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.474 -12.205 4.264 1.00 0.00 H new ATOM 140 N THR A 37 7.310 -9.390 0.616 1.00 0.00 N ATOM 141 CA THR A 37 6.327 -8.322 0.563 1.00 0.00 C ATOM 142 C THR A 37 5.347 -8.440 1.732 1.00 0.00 C ATOM 143 O THR A 37 5.059 -9.543 2.195 1.00 0.00 O ATOM 144 CB THR A 37 5.649 -8.372 -0.808 1.00 0.00 C ATOM 145 OG1 THR A 37 4.738 -9.463 -0.705 1.00 0.00 O ATOM 146 CG2 THR A 37 6.610 -8.792 -1.921 1.00 0.00 C ATOM 0 H THR A 37 6.917 -10.331 0.638 1.00 0.00 H new ATOM 0 HA THR A 37 6.797 -7.345 0.673 1.00 0.00 H new ATOM 0 HB THR A 37 5.229 -7.394 -1.041 1.00 0.00 H new ATOM 0 HG1 THR A 37 4.254 -9.566 -1.551 1.00 0.00 H new ATOM 0 HG21 THR A 37 6.079 -8.811 -2.872 1.00 0.00 H new ATOM 0 HG22 THR A 37 7.433 -8.079 -1.979 1.00 0.00 H new ATOM 0 HG23 THR A 37 7.005 -9.785 -1.706 1.00 0.00 H new ATOM 154 N GLY A 38 4.861 -7.290 2.173 1.00 0.00 N ATOM 155 CA GLY A 38 3.918 -7.251 3.279 1.00 0.00 C ATOM 156 C GLY A 38 4.535 -6.567 4.501 1.00 0.00 C ATOM 157 O GLY A 38 3.976 -6.622 5.595 1.00 0.00 O ATOM 0 H GLY A 38 5.102 -6.378 1.785 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.017 -6.718 2.975 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.615 -8.265 3.540 1.00 0.00 H new ATOM 161 N HIS A 39 5.677 -5.937 4.273 1.00 0.00 N ATOM 162 CA HIS A 39 6.376 -5.243 5.342 1.00 0.00 C ATOM 163 C HIS A 39 7.609 -4.537 4.776 1.00 0.00 C ATOM 164 O HIS A 39 8.152 -4.952 3.752 1.00 0.00 O ATOM 165 CB HIS A 39 6.715 -6.204 6.483 1.00 0.00 C ATOM 166 CG HIS A 39 7.742 -7.250 6.120 1.00 0.00 C ATOM 167 ND1 HIS A 39 7.569 -8.141 5.077 1.00 0.00 N ATOM 168 CD2 HIS A 39 8.955 -7.536 6.673 1.00 0.00 C ATOM 169 CE1 HIS A 39 8.635 -8.925 5.013 1.00 0.00 C ATOM 170 NE2 HIS A 39 9.493 -8.548 6.004 1.00 0.00 N ATOM 0 H HIS A 39 6.137 -5.892 3.364 1.00 0.00 H new ATOM 0 HA HIS A 39 5.727 -4.479 5.769 1.00 0.00 H new ATOM 0 HB2 HIS A 39 7.082 -5.628 7.332 1.00 0.00 H new ATOM 0 HB3 HIS A 39 5.802 -6.703 6.807 1.00 0.00 H new ATOM 0 HD1 HIS A 39 6.757 -8.187 4.461 1.00 0.00 H new ATOM 0 HD2 HIS A 39 9.402 -7.025 7.513 1.00 0.00 H new ATOM 0 HE1 HIS A 39 8.796 -9.722 4.302 1.00 0.00 H new ATOM 178 N ILE A 40 8.016 -3.481 5.465 1.00 0.00 N ATOM 179 CA ILE A 40 9.176 -2.713 5.044 1.00 0.00 C ATOM 180 C ILE A 40 10.396 -3.155 5.854 1.00 0.00 C ATOM 181 O ILE A 40 10.256 -3.775 6.906 1.00 0.00 O ATOM 182 CB ILE A 40 8.887 -1.214 5.135 1.00 0.00 C ATOM 183 CG1 ILE A 40 7.722 -0.823 4.222 1.00 0.00 C ATOM 184 CG2 ILE A 40 10.145 -0.394 4.841 1.00 0.00 C ATOM 185 CD1 ILE A 40 6.457 -0.546 5.037 1.00 0.00 C ATOM 0 H ILE A 40 7.563 -3.139 6.312 1.00 0.00 H new ATOM 0 HA ILE A 40 9.402 -2.907 3.996 1.00 0.00 H new ATOM 0 HB ILE A 40 8.585 -0.986 6.157 1.00 0.00 H new ATOM 0 HG12 ILE A 40 7.989 0.063 3.645 1.00 0.00 H new ATOM 0 HG13 ILE A 40 7.531 -1.623 3.507 1.00 0.00 H new ATOM 0 HG21 ILE A 40 9.912 0.668 4.912 1.00 0.00 H new ATOM 0 HG22 ILE A 40 10.920 -0.645 5.565 1.00 0.00 H new ATOM 0 HG23 ILE A 40 10.500 -0.621 3.836 1.00 0.00 H new ATOM 0 HD11 ILE A 40 5.644 -0.270 4.365 1.00 0.00 H new ATOM 0 HD12 ILE A 40 6.180 -1.441 5.594 1.00 0.00 H new ATOM 0 HD13 ILE A 40 6.645 0.271 5.734 1.00 0.00 H new ATOM 197 N LYS A 41 11.566 -2.818 5.330 1.00 0.00 N ATOM 198 CA LYS A 41 12.810 -3.172 5.992 1.00 0.00 C ATOM 199 C LYS A 41 12.741 -2.748 7.460 1.00 0.00 C ATOM 200 O LYS A 41 12.943 -3.567 8.356 1.00 0.00 O ATOM 201 CB LYS A 41 14.004 -2.584 5.237 1.00 0.00 C ATOM 202 CG LYS A 41 13.965 -1.054 5.255 1.00 0.00 C ATOM 203 CD LYS A 41 14.990 -0.468 4.284 1.00 0.00 C ATOM 204 CE LYS A 41 14.498 0.859 3.703 1.00 0.00 C ATOM 205 NZ LYS A 41 15.637 1.658 3.197 1.00 0.00 N ATOM 0 H LYS A 41 11.678 -2.304 4.456 1.00 0.00 H new ATOM 0 HA LYS A 41 12.954 -4.252 5.979 1.00 0.00 H new ATOM 0 HB2 LYS A 41 14.932 -2.933 5.689 1.00 0.00 H new ATOM 0 HB3 LYS A 41 13.998 -2.939 4.207 1.00 0.00 H new ATOM 0 HG2 LYS A 41 12.966 -0.709 4.987 1.00 0.00 H new ATOM 0 HG3 LYS A 41 14.167 -0.693 6.264 1.00 0.00 H new ATOM 0 HD2 LYS A 41 15.938 -0.314 4.799 1.00 0.00 H new ATOM 0 HD3 LYS A 41 15.177 -1.176 3.476 1.00 0.00 H new ATOM 0 HE2 LYS A 41 13.792 0.669 2.895 1.00 0.00 H new ATOM 0 HE3 LYS A 41 13.963 1.422 4.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 15.285 2.555 2.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 16.297 1.855 3.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 16.131 1.126 2.452 1.00 0.00 H new ATOM 219 N ARG A 42 12.456 -1.470 7.661 1.00 0.00 N ATOM 220 CA ARG A 42 12.359 -0.928 9.005 1.00 0.00 C ATOM 221 C ARG A 42 11.307 -1.693 9.811 1.00 0.00 C ATOM 222 O ARG A 42 11.401 -1.782 11.034 1.00 0.00 O ATOM 223 CB ARG A 42 11.988 0.556 8.975 1.00 0.00 C ATOM 224 CG ARG A 42 13.138 1.419 9.494 1.00 0.00 C ATOM 225 CD ARG A 42 12.758 2.901 9.489 1.00 0.00 C ATOM 226 NE ARG A 42 13.568 3.637 10.485 1.00 0.00 N ATOM 227 CZ ARG A 42 13.512 4.962 10.669 1.00 0.00 C ATOM 228 NH1 ARG A 42 12.682 5.707 9.925 1.00 0.00 N ATOM 229 NH2 ARG A 42 14.284 5.545 11.596 1.00 0.00 N ATOM 0 H ARG A 42 12.289 -0.794 6.915 1.00 0.00 H new ATOM 0 HA ARG A 42 13.335 -1.038 9.478 1.00 0.00 H new ATOM 0 HB2 ARG A 42 11.738 0.851 7.956 1.00 0.00 H new ATOM 0 HB3 ARG A 42 11.099 0.725 9.583 1.00 0.00 H new ATOM 0 HG2 ARG A 42 13.400 1.111 10.506 1.00 0.00 H new ATOM 0 HG3 ARG A 42 14.021 1.264 8.875 1.00 0.00 H new ATOM 0 HD2 ARG A 42 12.918 3.322 8.496 1.00 0.00 H new ATOM 0 HD3 ARG A 42 11.698 3.013 9.716 1.00 0.00 H new ATOM 0 HE ARG A 42 14.210 3.101 11.069 1.00 0.00 H new ATOM 0 HH11 ARG A 42 12.094 5.264 9.219 1.00 0.00 H new ATOM 0 HH12 ARG A 42 12.639 6.716 10.065 1.00 0.00 H new ATOM 0 HH21 ARG A 42 14.916 4.979 12.163 1.00 0.00 H new ATOM 0 HH22 ARG A 42 14.240 6.555 11.735 1.00 0.00 H new ATOM 243 N ASP A 43 10.329 -2.226 9.092 1.00 0.00 N ATOM 244 CA ASP A 43 9.261 -2.981 9.725 1.00 0.00 C ATOM 245 C ASP A 43 9.765 -4.386 10.062 1.00 0.00 C ATOM 246 O ASP A 43 9.294 -5.007 11.013 1.00 0.00 O ATOM 247 CB ASP A 43 8.058 -3.121 8.791 1.00 0.00 C ATOM 248 CG ASP A 43 7.529 -1.806 8.216 1.00 0.00 C ATOM 249 OD1 ASP A 43 8.120 -0.759 8.557 1.00 0.00 O ATOM 250 OD2 ASP A 43 6.544 -1.877 7.449 1.00 0.00 O ATOM 0 H ASP A 43 10.254 -2.150 8.078 1.00 0.00 H new ATOM 0 HA ASP A 43 8.958 -2.447 10.626 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.333 -3.777 7.965 1.00 0.00 H new ATOM 0 HB3 ASP A 43 7.251 -3.613 9.334 1.00 0.00 H new ATOM 255 N CYS A 44 10.716 -4.846 9.262 1.00 0.00 N ATOM 256 CA CYS A 44 11.288 -6.167 9.462 1.00 0.00 C ATOM 257 C CYS A 44 12.324 -6.075 10.585 1.00 0.00 C ATOM 258 O CYS A 44 12.856 -5.000 10.857 1.00 0.00 O ATOM 259 CB CYS A 44 11.893 -6.723 8.172 1.00 0.00 C ATOM 260 SG CYS A 44 11.967 -8.549 8.252 1.00 0.00 S ATOM 0 H CYS A 44 11.105 -4.328 8.474 1.00 0.00 H new ATOM 0 HA CYS A 44 10.503 -6.867 9.748 1.00 0.00 H new ATOM 0 HB2 CYS A 44 11.294 -6.412 7.316 1.00 0.00 H new ATOM 0 HB3 CYS A 44 12.894 -6.316 8.025 1.00 0.00 H new ATOM 0 HG CYS A 44 11.049 -9.055 7.483 1.00 0.00 H new