USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 112 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 Single : A 2 LYS NZ :NH3+ -136:sc= -1.65 (180deg=-4.17!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 9 ASN :FLIP amide:sc= 0.54 F(o=0,f=0.54) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 21.056 -1.535 -6.348 1.00 13.72 N ATOM 19 CA LYS A 2 20.904 -0.099 -6.139 1.00 13.19 C ATOM 20 C LYS A 2 21.618 0.350 -4.870 1.00 12.05 C ATOM 21 O LYS A 2 22.235 -0.454 -4.171 1.00 11.96 O ATOM 22 CB LYS A 2 19.422 0.270 -6.057 1.00 13.87 C ATOM 23 CG LYS A 2 18.682 -0.449 -4.942 1.00 14.32 C ATOM 24 CD LYS A 2 17.260 0.069 -4.779 1.00 15.08 C ATOM 25 CE LYS A 2 16.338 -0.452 -5.873 1.00 15.61 C ATOM 26 NZ LYS A 2 16.626 0.170 -7.195 1.00 16.09 N ATOM 0 HA LYS A 2 21.357 0.413 -6.988 1.00 13.19 H new ATOM 0 HB2 LYS A 2 19.331 1.346 -5.909 1.00 13.87 H new ATOM 0 HB3 LYS A 2 18.944 0.038 -7.009 1.00 13.87 H new ATOM 0 HG2 LYS A 2 18.657 -1.518 -5.153 1.00 14.32 H new ATOM 0 HG3 LYS A 2 19.224 -0.322 -4.005 1.00 14.32 H new ATOM 0 HD2 LYS A 2 16.874 -0.231 -3.805 1.00 15.08 H new ATOM 0 HD3 LYS A 2 17.266 1.159 -4.798 1.00 15.08 H new ATOM 0 HE2 LYS A 2 16.445 -1.534 -5.951 1.00 15.61 H new ATOM 0 HE3 LYS A 2 15.302 -0.253 -5.598 1.00 15.61 H new ATOM 0 HZ1 LYS A 2 15.732 0.432 -7.658 1.00 16.09 H new ATOM 0 HZ2 LYS A 2 17.208 1.021 -7.059 1.00 16.09 H new ATOM 0 HZ3 LYS A 2 17.140 -0.508 -7.793 1.00 16.09 H new ATOM 40 N LEU A 3 21.528 1.646 -4.579 1.00 11.32 N ATOM 41 CA LEU A 3 22.159 2.212 -3.400 1.00 10.29 C ATOM 42 C LEU A 3 21.114 2.723 -2.413 1.00 9.21 C ATOM 43 O LEU A 3 20.135 3.360 -2.805 1.00 9.00 O ATOM 44 CB LEU A 3 23.105 3.356 -3.784 1.00 10.27 C ATOM 45 CG LEU A 3 24.355 2.955 -4.582 1.00 10.39 C ATOM 46 CD1 LEU A 3 25.120 1.847 -3.873 1.00 10.65 C ATOM 47 CD2 LEU A 3 23.981 2.531 -5.996 1.00 10.84 C ATOM 0 H LEU A 3 21.021 2.322 -5.150 1.00 11.32 H new ATOM 0 HA LEU A 3 22.735 1.419 -2.924 1.00 10.29 H new ATOM 0 HB2 LEU A 3 22.543 4.085 -4.368 1.00 10.27 H new ATOM 0 HB3 LEU A 3 23.426 3.858 -2.871 1.00 10.27 H new ATOM 0 HG LEU A 3 25.006 3.827 -4.648 1.00 10.39 H new ATOM 0 HD11 LEU A 3 26.000 1.581 -4.458 1.00 10.65 H new ATOM 0 HD12 LEU A 3 25.430 2.193 -2.887 1.00 10.65 H new ATOM 0 HD13 LEU A 3 24.478 0.973 -3.766 1.00 10.65 H new ATOM 0 HD21 LEU A 3 24.882 2.252 -6.542 1.00 10.84 H new ATOM 0 HD22 LEU A 3 23.303 1.678 -5.953 1.00 10.84 H new ATOM 0 HD23 LEU A 3 23.490 3.359 -6.506 1.00 10.84 H new ATOM 59 N LYS A 4 21.327 2.435 -1.135 1.00 8.75 N ATOM 60 CA LYS A 4 20.410 2.868 -0.088 1.00 7.88 C ATOM 61 C LYS A 4 21.103 3.839 0.863 1.00 6.56 C ATOM 62 O LYS A 4 20.677 4.983 1.017 1.00 6.12 O ATOM 63 CB LYS A 4 19.894 1.657 0.689 1.00 8.37 C ATOM 64 CG LYS A 4 19.301 0.579 -0.202 1.00 9.77 C ATOM 65 CD LYS A 4 19.451 -0.797 0.424 1.00 10.39 C ATOM 66 CE LYS A 4 18.934 -1.889 -0.499 1.00 11.36 C ATOM 67 NZ LYS A 4 19.084 -3.243 0.103 1.00 12.01 N ATOM 0 H LYS A 4 22.129 1.902 -0.798 1.00 8.75 H new ATOM 0 HA LYS A 4 19.568 3.379 -0.555 1.00 7.88 H new ATOM 0 HB2 LYS A 4 20.713 1.230 1.268 1.00 8.37 H new ATOM 0 HB3 LYS A 4 19.138 1.987 1.401 1.00 8.37 H new ATOM 0 HG2 LYS A 4 18.246 0.788 -0.377 1.00 9.77 H new ATOM 0 HG3 LYS A 4 19.795 0.595 -1.174 1.00 9.77 H new ATOM 0 HD2 LYS A 4 20.500 -0.981 0.654 1.00 10.39 H new ATOM 0 HD3 LYS A 4 18.907 -0.830 1.368 1.00 10.39 H new ATOM 0 HE2 LYS A 4 17.883 -1.706 -0.724 1.00 11.36 H new ATOM 0 HE3 LYS A 4 19.474 -1.851 -1.445 1.00 11.36 H new ATOM 0 HZ1 LYS A 4 18.720 -3.959 -0.558 1.00 12.01 H new ATOM 0 HZ2 LYS A 4 20.089 -3.428 0.295 1.00 12.01 H new ATOM 0 HZ3 LYS A 4 18.548 -3.289 0.993 1.00 12.01 H new ATOM 81 N GLN A 5 22.174 3.370 1.498 1.00 6.18 N ATOM 82 CA GLN A 5 22.938 4.191 2.431 1.00 5.10 C ATOM 83 C GLN A 5 24.248 4.654 1.798 1.00 4.85 C ATOM 84 O GLN A 5 25.025 3.840 1.298 1.00 5.41 O ATOM 85 CB GLN A 5 23.223 3.412 3.718 1.00 5.37 C ATOM 86 CG GLN A 5 23.835 2.041 3.480 1.00 6.31 C ATOM 87 CD GLN A 5 24.044 1.265 4.767 1.00 6.77 C ATOM 88 OE1 GLN A 5 24.283 1.849 5.823 1.00 6.74 O ATOM 89 NE2 GLN A 5 23.955 -0.056 4.681 1.00 7.51 N ATOM 0 H GLN A 5 22.533 2.422 1.382 1.00 6.18 H new ATOM 0 HA GLN A 5 22.342 5.070 2.675 1.00 5.10 H new ATOM 0 HB2 GLN A 5 23.896 3.997 4.345 1.00 5.37 H new ATOM 0 HB3 GLN A 5 22.293 3.293 4.274 1.00 5.37 H new ATOM 0 HG2 GLN A 5 23.188 1.468 2.816 1.00 6.31 H new ATOM 0 HG3 GLN A 5 24.792 2.157 2.971 1.00 6.31 H new ATOM 0 HE21 GLN A 5 23.755 -0.496 3.783 1.00 7.51 H new ATOM 0 HE22 GLN A 5 24.087 -0.631 5.513 1.00 7.51 H new ATOM 98 N ASP A 6 24.483 5.963 1.819 1.00 4.37 N ATOM 99 CA ASP A 6 25.696 6.531 1.246 1.00 4.44 C ATOM 100 C ASP A 6 25.916 7.955 1.752 1.00 3.95 C ATOM 101 O ASP A 6 25.182 8.436 2.616 1.00 4.03 O ATOM 102 CB ASP A 6 25.607 6.521 -0.283 1.00 5.16 C ATOM 103 CG ASP A 6 26.964 6.668 -0.948 1.00 6.02 C ATOM 104 OD1 ASP A 6 27.719 5.674 -0.982 1.00 6.42 O ATOM 105 OD2 ASP A 6 27.269 7.777 -1.437 1.00 6.55 O ATOM 0 H ASP A 6 23.848 6.649 2.227 1.00 4.37 H new ATOM 0 HA ASP A 6 26.545 5.922 1.557 1.00 4.44 H new ATOM 0 HB2 ASP A 6 25.145 5.589 -0.610 1.00 5.16 H new ATOM 0 HB3 ASP A 6 24.956 7.332 -0.611 1.00 5.16 H new ATOM 110 N ILE A 7 26.931 8.620 1.214 1.00 4.03 N ATOM 111 CA ILE A 7 27.250 9.989 1.606 1.00 4.18 C ATOM 112 C ILE A 7 26.324 10.984 0.906 1.00 4.03 C ATOM 113 O ILE A 7 26.270 12.162 1.264 1.00 4.59 O ATOM 114 CB ILE A 7 28.721 10.343 1.280 1.00 5.06 C ATOM 115 CG1 ILE A 7 29.675 9.303 1.874 1.00 5.77 C ATOM 116 CG2 ILE A 7 29.070 11.731 1.800 1.00 5.52 C ATOM 117 CD1 ILE A 7 29.874 8.084 1.000 1.00 6.57 C ATOM 0 H ILE A 7 27.550 8.232 0.502 1.00 4.03 H new ATOM 0 HA ILE A 7 27.105 10.056 2.684 1.00 4.18 H new ATOM 0 HB ILE A 7 28.834 10.339 0.196 1.00 5.06 H new ATOM 0 HG12 ILE A 7 30.643 9.772 2.052 1.00 5.77 H new ATOM 0 HG13 ILE A 7 29.292 8.984 2.843 1.00 5.77 H new ATOM 0 HG21 ILE A 7 30.108 11.959 1.560 1.00 5.52 H new ATOM 0 HG22 ILE A 7 28.419 12.469 1.332 1.00 5.52 H new ATOM 0 HG23 ILE A 7 28.933 11.760 2.881 1.00 5.52 H new ATOM 0 HD11 ILE A 7 30.562 7.394 1.489 1.00 6.57 H new ATOM 0 HD12 ILE A 7 28.916 7.589 0.842 1.00 6.57 H new ATOM 0 HD13 ILE A 7 30.288 8.389 0.039 1.00 6.57 H new ATOM 129 N LEU A 8 25.582 10.498 -0.085 1.00 3.78 N ATOM 130 CA LEU A 8 24.663 11.342 -0.836 1.00 4.24 C ATOM 131 C LEU A 8 23.302 11.381 -0.163 1.00 4.15 C ATOM 132 O LEU A 8 22.550 12.346 -0.302 1.00 4.91 O ATOM 133 CB LEU A 8 24.536 10.821 -2.267 1.00 5.10 C ATOM 134 CG LEU A 8 23.487 11.523 -3.127 1.00 6.03 C ATOM 135 CD1 LEU A 8 23.890 12.966 -3.397 1.00 6.66 C ATOM 136 CD2 LEU A 8 23.295 10.764 -4.427 1.00 6.63 C ATOM 0 H LEU A 8 25.600 9.523 -0.385 1.00 3.78 H new ATOM 0 HA LEU A 8 25.058 12.358 -0.861 1.00 4.24 H new ATOM 0 HB2 LEU A 8 25.505 10.914 -2.757 1.00 5.10 H new ATOM 0 HB3 LEU A 8 24.299 9.758 -2.229 1.00 5.10 H new ATOM 0 HG LEU A 8 22.540 11.537 -2.587 1.00 6.03 H new ATOM 0 HD11 LEU A 8 23.129 13.447 -4.011 1.00 6.66 H new ATOM 0 HD12 LEU A 8 23.985 13.500 -2.452 1.00 6.66 H new ATOM 0 HD13 LEU A 8 24.845 12.985 -3.922 1.00 6.66 H new ATOM 0 HD21 LEU A 8 22.546 11.269 -5.036 1.00 6.63 H new ATOM 0 HD22 LEU A 8 24.239 10.727 -4.970 1.00 6.63 H new ATOM 0 HD23 LEU A 8 22.962 9.749 -4.210 1.00 6.63 H new ATOM 148 N ASN A 9 22.998 10.322 0.568 1.00 3.64 N ATOM 149 CA ASN A 9 21.736 10.215 1.283 1.00 4.09 C ATOM 150 C ASN A 9 21.961 10.434 2.772 1.00 3.65 C ATOM 151 O ASN A 9 21.026 10.716 3.520 1.00 4.39 O ATOM 152 CB ASN A 9 21.099 8.844 1.048 1.00 4.82 C ATOM 153 CG ASN A 9 20.885 8.547 -0.423 1.00 5.28 C ATOM 154 OD1 ASN A 9 21.878 7.931 -1.053 1.00 5.88 O flip ATOM 155 ND2 ASN A 9 19.837 8.866 -0.986 1.00 5.40 N flip ATOM 0 H ASN A 9 23.614 9.517 0.683 1.00 3.64 H new ATOM 0 HA ASN A 9 21.059 10.982 0.906 1.00 4.09 H new ATOM 0 HB2 ASN A 9 21.735 8.072 1.482 1.00 4.82 H new ATOM 0 HB3 ASN A 9 20.142 8.798 1.568 1.00 4.82 H new ATOM 0 HD21 ASN A 9 19.100 9.338 -0.462 1.00 5.40 H new ATOM 0 HD22 ASN A 9 19.706 8.658 -1.976 1.00 5.40 H new ATOM 162 N LEU A 10 23.218 10.301 3.188 1.00 2.89 N ATOM 163 CA LEU A 10 23.595 10.480 4.585 1.00 3.16 C ATOM 164 C LEU A 10 22.800 9.552 5.495 1.00 3.00 C ATOM 165 O LEU A 10 21.703 9.893 5.941 1.00 3.34 O ATOM 166 CB LEU A 10 23.388 11.936 5.014 1.00 4.00 C ATOM 167 CG LEU A 10 23.862 12.264 6.431 1.00 4.95 C ATOM 168 CD1 LEU A 10 25.380 12.201 6.515 1.00 5.53 C ATOM 169 CD2 LEU A 10 23.356 13.634 6.857 1.00 5.82 C ATOM 0 H LEU A 10 23.997 10.068 2.572 1.00 2.89 H new ATOM 0 HA LEU A 10 24.651 10.228 4.678 1.00 3.16 H new ATOM 0 HB2 LEU A 10 23.912 12.584 4.312 1.00 4.00 H new ATOM 0 HB3 LEU A 10 22.327 12.175 4.937 1.00 4.00 H new ATOM 0 HG LEU A 10 23.452 11.520 7.113 1.00 4.95 H new ATOM 0 HD11 LEU A 10 25.698 12.437 7.530 1.00 5.53 H new ATOM 0 HD12 LEU A 10 25.718 11.198 6.253 1.00 5.53 H new ATOM 0 HD13 LEU A 10 25.813 12.922 5.822 1.00 5.53 H new ATOM 0 HD21 LEU A 10 23.702 13.852 7.867 1.00 5.82 H new ATOM 0 HD22 LEU A 10 23.737 14.392 6.172 1.00 5.82 H new ATOM 0 HD23 LEU A 10 22.266 13.642 6.837 1.00 5.82 H new ATOM 181 N ARG A 11 23.364 8.378 5.769 1.00 3.22 N ATOM 182 CA ARG A 11 22.725 7.392 6.629 1.00 3.83 C ATOM 183 C ARG A 11 21.260 7.184 6.251 1.00 3.89 C ATOM 184 O ARG A 11 20.407 7.001 7.121 1.00 4.53 O ATOM 185 CB ARG A 11 22.838 7.828 8.088 1.00 4.72 C ATOM 186 CG ARG A 11 24.235 8.288 8.473 1.00 5.10 C ATOM 187 CD ARG A 11 24.291 8.771 9.914 1.00 6.23 C ATOM 188 NE ARG A 11 25.614 9.282 10.266 1.00 6.90 N ATOM 189 CZ ARG A 11 25.921 9.782 11.459 1.00 7.99 C ATOM 190 NH1 ARG A 11 25.007 9.830 12.417 1.00 8.52 N ATOM 191 NH2 ARG A 11 27.146 10.232 11.694 1.00 8.73 N ATOM 0 H ARG A 11 24.270 8.087 5.403 1.00 3.22 H new ATOM 0 HA ARG A 11 23.239 6.440 6.494 1.00 3.83 H new ATOM 0 HB2 ARG A 11 22.133 8.638 8.273 1.00 4.72 H new ATOM 0 HB3 ARG A 11 22.546 6.998 8.731 1.00 4.72 H new ATOM 0 HG2 ARG A 11 24.939 7.467 8.337 1.00 5.10 H new ATOM 0 HG3 ARG A 11 24.550 9.092 7.807 1.00 5.10 H new ATOM 0 HD2 ARG A 11 23.548 9.554 10.064 1.00 6.23 H new ATOM 0 HD3 ARG A 11 24.029 7.951 10.582 1.00 6.23 H new ATOM 0 HE ARG A 11 26.345 9.253 9.555 1.00 6.90 H new ATOM 0 HH11 ARG A 11 24.064 9.483 12.240 1.00 8.52 H new ATOM 0 HH12 ARG A 11 25.246 10.214 13.331 1.00 8.52 H new ATOM 0 HH21 ARG A 11 27.853 10.195 10.959 1.00 8.73 H new ATOM 0 HH22 ARG A 11 27.382 10.616 12.609 1.00 8.73 H new ATOM 205 N THR A 12 20.981 7.206 4.949 1.00 3.70 N ATOM 206 CA THR A 12 19.624 7.016 4.442 1.00 4.16 C ATOM 207 C THR A 12 18.704 8.157 4.867 1.00 3.92 C ATOM 208 O THR A 12 18.526 8.417 6.057 1.00 4.67 O ATOM 209 CB THR A 12 19.023 5.677 4.914 1.00 5.12 C ATOM 210 OG1 THR A 12 19.874 4.593 4.522 1.00 5.44 O ATOM 211 CG2 THR A 12 17.631 5.468 4.334 1.00 5.83 C ATOM 0 H THR A 12 21.681 7.354 4.223 1.00 3.70 H new ATOM 0 HA THR A 12 19.699 7.005 3.355 1.00 4.16 H new ATOM 0 HB THR A 12 18.944 5.706 6.001 1.00 5.12 H new ATOM 0 HG1 THR A 12 19.486 3.746 4.827 1.00 5.44 H new ATOM 0 HG21 THR A 12 17.231 4.516 4.683 1.00 5.83 H new ATOM 0 HG22 THR A 12 16.977 6.277 4.658 1.00 5.83 H new ATOM 0 HG23 THR A 12 17.688 5.461 3.246 1.00 5.83 H new ATOM 219 N ASP A 13 18.116 8.834 3.884 1.00 3.22 N ATOM 220 CA ASP A 13 17.214 9.947 4.151 1.00 3.33 C ATOM 221 C ASP A 13 15.818 9.440 4.497 1.00 3.09 C ATOM 222 O ASP A 13 15.104 8.913 3.643 1.00 3.22 O ATOM 223 CB ASP A 13 17.149 10.885 2.943 1.00 3.75 C ATOM 224 CG ASP A 13 16.855 10.151 1.650 1.00 4.30 C ATOM 225 OD1 ASP A 13 17.811 9.640 1.027 1.00 4.64 O ATOM 226 OD2 ASP A 13 15.671 10.083 1.261 1.00 4.78 O ATOM 0 H ASP A 13 18.250 8.629 2.894 1.00 3.22 H new ATOM 0 HA ASP A 13 17.602 10.501 5.005 1.00 3.33 H new ATOM 0 HB2 ASP A 13 16.378 11.637 3.113 1.00 3.75 H new ATOM 0 HB3 ASP A 13 18.097 11.415 2.848 1.00 3.75 H new