USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 136 hydrogens (2 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 Single : A 1 ALA N :NH3+ -173:sc= -1.02 (180deg=-1.08) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -160:sc= -4.38! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.805 3.275 4.593 1.00 0.00 N ATOM 2 CA ALA A 1 -0.913 2.297 3.468 1.00 0.00 C ATOM 3 C ALA A 1 -2.114 2.621 2.569 1.00 0.00 C ATOM 4 O ALA A 1 -3.178 2.052 2.741 1.00 0.00 O ATOM 5 CB ALA A 1 -1.103 0.937 4.147 1.00 0.00 C ATOM 0 H1 ALA A 1 0.078 3.107 5.115 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.803 4.243 4.213 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.615 3.157 5.235 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.033 2.321 2.825 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.191 0.160 3.387 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.244 0.725 4.784 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.009 0.956 4.753 1.00 0.00 H new ATOM 13 N LEU A 2 -1.972 3.509 1.590 1.00 0.00 N ATOM 14 CA LEU A 2 -3.142 3.793 0.705 1.00 0.00 C ATOM 15 C LEU A 2 -2.791 4.325 -0.673 1.00 0.00 C ATOM 16 O LEU A 2 -3.680 4.628 -1.442 1.00 0.00 O ATOM 17 CB LEU A 2 -4.073 4.785 1.415 1.00 0.00 C ATOM 18 CG LEU A 2 -3.432 5.584 2.583 1.00 0.00 C ATOM 19 CD1 LEU A 2 -3.496 4.780 3.881 1.00 0.00 C ATOM 20 CD2 LEU A 2 -1.979 5.979 2.277 1.00 0.00 C ATOM 0 H LEU A 2 -1.119 4.028 1.380 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.627 2.833 0.530 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -4.451 5.493 0.678 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -4.933 4.237 1.801 1.00 0.00 H new ATOM 0 HG LEU A 2 -4.008 6.502 2.702 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.042 5.355 4.688 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.537 4.568 4.127 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -2.955 3.842 3.755 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.568 6.536 3.119 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -1.385 5.080 2.112 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.952 6.601 1.383 1.00 0.00 H new ATOM 32 N TRP A 3 -1.544 4.388 -0.999 1.00 0.00 N ATOM 33 CA TRP A 3 -1.100 4.867 -2.348 1.00 0.00 C ATOM 34 C TRP A 3 0.410 5.149 -2.299 1.00 0.00 C ATOM 35 O TRP A 3 1.104 5.099 -3.296 1.00 0.00 O ATOM 36 CB TRP A 3 -1.890 6.144 -2.629 1.00 0.00 C ATOM 37 CG TRP A 3 -1.441 7.210 -1.681 1.00 0.00 C ATOM 38 CD1 TRP A 3 -0.252 7.854 -1.734 1.00 0.00 C ATOM 39 CD2 TRP A 3 -2.143 7.740 -0.526 1.00 0.00 C ATOM 40 NE1 TRP A 3 -0.162 8.707 -0.656 1.00 0.00 N ATOM 41 CE2 TRP A 3 -1.304 8.676 0.114 1.00 0.00 C ATOM 42 CE3 TRP A 3 -3.407 7.491 0.029 1.00 0.00 C ATOM 43 CZ2 TRP A 3 -1.698 9.331 1.272 1.00 0.00 C ATOM 44 CZ3 TRP A 3 -3.816 8.163 1.191 1.00 0.00 C ATOM 45 CH2 TRP A 3 -2.959 9.076 1.816 1.00 0.00 C ATOM 0 H TRP A 3 -0.781 4.122 -0.377 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.278 4.132 -3.133 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.734 6.465 -3.659 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -2.958 5.960 -2.511 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.502 7.721 -2.496 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.650 9.290 -0.453 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.069 6.778 -0.440 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.033 10.035 1.750 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.796 7.975 1.605 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -3.272 9.582 2.717 1.00 0.00 H new ATOM 56 N LYS A 4 0.905 5.404 -1.113 1.00 0.00 N ATOM 57 CA LYS A 4 2.370 5.630 -0.889 1.00 0.00 C ATOM 58 C LYS A 4 2.919 4.409 -0.122 1.00 0.00 C ATOM 59 O LYS A 4 4.041 4.400 0.347 1.00 0.00 O ATOM 60 CB LYS A 4 2.476 6.899 -0.016 1.00 0.00 C ATOM 61 CG LYS A 4 1.414 6.872 1.099 1.00 0.00 C ATOM 62 CD LYS A 4 2.044 7.112 2.467 1.00 0.00 C ATOM 63 CE LYS A 4 1.011 6.753 3.543 1.00 0.00 C ATOM 64 NZ LYS A 4 1.500 7.401 4.793 1.00 0.00 N ATOM 0 H LYS A 4 0.339 5.467 -0.266 1.00 0.00 H new ATOM 0 HA LYS A 4 2.931 5.752 -1.816 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.472 6.965 0.423 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.341 7.786 -0.635 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.659 7.634 0.905 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.903 5.909 1.095 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.941 6.504 2.584 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.350 8.153 2.567 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.020 7.118 3.273 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.931 5.673 3.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.841 7.197 5.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.442 7.030 5.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.559 8.430 4.651 1.00 0.00 H new ATOM 78 N THR A 5 2.082 3.402 0.046 1.00 0.00 N ATOM 79 CA THR A 5 2.450 2.175 0.824 1.00 0.00 C ATOM 80 C THR A 5 1.405 1.078 0.558 1.00 0.00 C ATOM 81 O THR A 5 1.730 -0.085 0.473 1.00 0.00 O ATOM 82 CB THR A 5 2.397 2.653 2.283 1.00 0.00 C ATOM 83 OG1 THR A 5 2.052 1.579 3.139 1.00 0.00 O ATOM 84 CG2 THR A 5 1.359 3.774 2.429 1.00 0.00 C ATOM 0 H THR A 5 1.136 3.385 -0.336 1.00 0.00 H new ATOM 0 HA THR A 5 3.421 1.753 0.563 1.00 0.00 H new ATOM 0 HB THR A 5 3.381 3.030 2.561 1.00 0.00 H new ATOM 0 HG1 THR A 5 1.714 1.933 3.988 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.327 4.108 3.466 1.00 0.00 H new ATOM 0 HG22 THR A 5 1.634 4.611 1.787 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.377 3.401 2.138 1.00 0.00 H new ATOM 92 N LEU A 6 0.160 1.464 0.402 1.00 0.00 N ATOM 93 CA LEU A 6 -0.936 0.488 0.103 1.00 0.00 C ATOM 94 C LEU A 6 -0.627 -0.277 -1.177 1.00 0.00 C ATOM 95 O LEU A 6 -1.149 -1.330 -1.401 1.00 0.00 O ATOM 96 CB LEU A 6 -2.155 1.373 -0.098 1.00 0.00 C ATOM 97 CG LEU A 6 -3.119 0.826 -1.160 1.00 0.00 C ATOM 98 CD1 LEU A 6 -4.535 0.867 -0.606 1.00 0.00 C ATOM 99 CD2 LEU A 6 -3.053 1.705 -2.412 1.00 0.00 C ATOM 0 H LEU A 6 -0.148 2.434 0.471 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.071 -0.255 0.889 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.685 1.474 0.849 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.829 2.372 -0.389 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.841 -0.197 -1.415 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.229 0.481 -1.352 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.592 0.254 0.294 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.801 1.896 -0.362 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.738 1.316 -3.166 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.337 2.726 -2.155 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.037 1.700 -2.807 1.00 0.00 H new ATOM 111 N LEU A 7 0.227 0.258 -1.997 1.00 0.00 N ATOM 112 CA LEU A 7 0.612 -0.430 -3.271 1.00 0.00 C ATOM 113 C LEU A 7 1.568 -1.536 -2.875 1.00 0.00 C ATOM 114 O LEU A 7 1.529 -2.641 -3.382 1.00 0.00 O ATOM 115 CB LEU A 7 1.328 0.594 -4.188 1.00 0.00 C ATOM 116 CG LEU A 7 0.867 2.041 -3.928 1.00 0.00 C ATOM 117 CD1 LEU A 7 -0.638 2.080 -3.631 1.00 0.00 C ATOM 118 CD2 LEU A 7 1.640 2.612 -2.732 1.00 0.00 C ATOM 0 H LEU A 7 0.685 1.156 -1.843 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.249 -0.831 -3.806 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.405 0.526 -4.033 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.139 0.338 -5.230 1.00 0.00 H new ATOM 0 HG LEU A 7 1.064 2.640 -4.817 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.947 3.110 -3.450 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.188 1.681 -4.484 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.850 1.477 -2.748 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.316 3.636 -2.545 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.446 2.003 -1.849 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.708 2.603 -2.951 1.00 0.00 H new ATOM 130 N LYS A 8 2.386 -1.251 -1.904 1.00 0.00 N ATOM 131 CA LYS A 8 3.287 -2.276 -1.378 1.00 0.00 C ATOM 132 C LYS A 8 2.417 -3.214 -0.539 1.00 0.00 C ATOM 133 O LYS A 8 2.645 -4.402 -0.454 1.00 0.00 O ATOM 134 CB LYS A 8 4.313 -1.502 -0.536 1.00 0.00 C ATOM 135 CG LYS A 8 5.526 -1.161 -1.404 1.00 0.00 C ATOM 136 CD LYS A 8 5.073 -0.289 -2.579 1.00 0.00 C ATOM 137 CE LYS A 8 4.661 1.092 -2.066 1.00 0.00 C ATOM 138 NZ LYS A 8 5.902 1.918 -2.114 1.00 0.00 N ATOM 0 H LYS A 8 2.460 -0.338 -1.456 1.00 0.00 H new ATOM 0 HA LYS A 8 3.810 -2.875 -2.124 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.864 -0.589 -0.144 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.622 -2.100 0.322 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.275 -0.635 -0.813 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.994 -2.074 -1.772 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.880 -0.192 -3.305 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.236 -0.761 -3.094 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.877 1.524 -2.688 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.267 1.033 -1.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.693 2.879 -1.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.629 1.488 -1.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.251 1.964 -3.093 1.00 0.00 H new ATOM 152 N LYS A 9 1.374 -2.658 0.026 1.00 0.00 N ATOM 153 CA LYS A 9 0.387 -3.439 0.807 1.00 0.00 C ATOM 154 C LYS A 9 -0.721 -3.904 -0.100 1.00 0.00 C ATOM 155 O LYS A 9 -1.699 -4.465 0.342 1.00 0.00 O ATOM 156 CB LYS A 9 -0.194 -2.430 1.781 1.00 0.00 C ATOM 157 CG LYS A 9 0.455 -2.614 3.143 1.00 0.00 C ATOM 158 CD LYS A 9 1.932 -2.247 3.033 1.00 0.00 C ATOM 159 CE LYS A 9 2.184 -0.962 3.809 1.00 0.00 C ATOM 160 NZ LYS A 9 2.746 -1.393 5.122 1.00 0.00 N ATOM 0 H LYS A 9 1.167 -1.661 -0.029 1.00 0.00 H new ATOM 0 HA LYS A 9 0.833 -4.309 1.288 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.023 -1.417 1.418 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.273 -2.562 1.859 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.037 -1.984 3.884 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.346 -3.646 3.478 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.550 -3.053 3.429 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.210 -2.116 1.987 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.880 -0.313 3.278 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.261 -0.397 3.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.943 -0.556 5.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.059 -2.003 5.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.628 -1.921 4.965 1.00 0.00 H new ATOM 174 N VAL A 10 -0.598 -3.634 -1.354 1.00 0.00 N ATOM 175 CA VAL A 10 -1.657 -4.003 -2.287 1.00 0.00 C ATOM 176 C VAL A 10 -1.562 -5.498 -2.585 1.00 0.00 C ATOM 177 O VAL A 10 -2.562 -6.174 -2.741 1.00 0.00 O ATOM 178 CB VAL A 10 -1.370 -3.150 -3.501 1.00 0.00 C ATOM 179 CG1 VAL A 10 -1.376 -4.014 -4.756 1.00 0.00 C ATOM 180 CG2 VAL A 10 -2.446 -2.065 -3.577 1.00 0.00 C ATOM 0 H VAL A 10 0.206 -3.166 -1.773 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.668 -3.836 -1.916 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.386 -2.687 -3.424 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.168 -3.392 -5.627 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.611 -4.785 -4.670 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.353 -4.483 -4.870 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.264 -1.432 -4.446 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.427 -2.531 -3.667 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.414 -1.457 -2.673 1.00 0.00 H new ATOM 190 N LEU A 11 -0.354 -6.019 -2.622 1.00 0.00 N ATOM 191 CA LEU A 11 -0.177 -7.493 -2.848 1.00 0.00 C ATOM 192 C LEU A 11 -1.077 -8.195 -1.831 1.00 0.00 C ATOM 193 O LEU A 11 -1.755 -9.160 -2.128 1.00 0.00 O ATOM 194 CB LEU A 11 1.309 -7.864 -2.610 1.00 0.00 C ATOM 195 CG LEU A 11 2.106 -6.711 -1.983 1.00 0.00 C ATOM 196 CD1 LEU A 11 3.286 -7.274 -1.201 1.00 0.00 C ATOM 197 CD2 LEU A 11 2.624 -5.779 -3.092 1.00 0.00 C ATOM 0 H LEU A 11 0.511 -5.491 -2.506 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.441 -7.789 -3.863 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.363 -8.736 -1.959 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.767 -8.145 -3.558 1.00 0.00 H new ATOM 0 HG LEU A 11 1.459 -6.149 -1.310 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.852 -6.455 -0.756 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.920 -7.932 -0.413 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.932 -7.838 -1.874 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.189 -4.961 -2.645 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.270 -6.341 -3.767 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.780 -5.374 -3.651 1.00 0.00 H new ATOM 209 N LYS A 12 -1.125 -7.641 -0.641 1.00 0.00 N ATOM 210 CA LYS A 12 -2.021 -8.169 0.432 1.00 0.00 C ATOM 211 C LYS A 12 -3.073 -7.085 0.735 1.00 0.00 C ATOM 212 O LYS A 12 -3.527 -6.935 1.853 1.00 0.00 O ATOM 213 CB LYS A 12 -1.117 -8.387 1.643 1.00 0.00 C ATOM 214 CG LYS A 12 0.090 -9.242 1.244 1.00 0.00 C ATOM 215 CD LYS A 12 1.130 -9.217 2.366 1.00 0.00 C ATOM 216 CE LYS A 12 2.017 -7.974 2.216 1.00 0.00 C ATOM 217 NZ LYS A 12 1.826 -7.202 3.477 1.00 0.00 N ATOM 0 H LYS A 12 -0.570 -6.831 -0.366 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.534 -9.091 0.158 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.780 -7.427 2.034 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.674 -8.878 2.440 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.226 -10.267 1.050 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.527 -8.863 0.320 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.633 -9.207 3.336 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.741 -10.119 2.330 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.062 -8.251 2.078 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.726 -7.385 1.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.403 -6.337 3.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.823 -6.945 3.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.118 -7.784 4.288 1.00 0.00 H new ATOM 231 N ALA A 13 -3.415 -6.324 -0.287 1.00 0.00 N ATOM 232 CA ALA A 13 -4.396 -5.186 -0.209 1.00 0.00 C ATOM 233 C ALA A 13 -4.596 -4.675 1.230 1.00 0.00 C ATOM 234 O ALA A 13 -3.880 -3.805 1.686 1.00 0.00 O ATOM 235 CB ALA A 13 -5.689 -5.746 -0.790 1.00 0.00 C ATOM 0 H ALA A 13 -3.030 -6.457 -1.222 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.038 -4.316 -0.760 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.460 -4.976 -0.770 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.518 -6.062 -1.819 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.014 -6.601 -0.197 1.00 0.00 H new HETATM 241 N NH2 A 14 -5.551 -5.173 1.972 1.00 0.00 N TER 244 NH2 A 14