USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 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 Set 1.1: A 5 GLN : amide:sc= -1.18 X(o=-1,f=-0.58) USER MOD Set 1.2: A 12 THR OG1 : rot -173:sc= 0.16 USER MOD Single : A 2 LYS NZ :NH3+ 139:sc= -1.14 (180deg=-3.61!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -3.43! C(o=-3.4!,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 22.710 -3.426 -7.122 1.00 13.72 N ATOM 19 CA LYS A 2 23.363 -3.740 -5.857 1.00 13.19 C ATOM 20 C LYS A 2 22.659 -3.052 -4.689 1.00 12.05 C ATOM 21 O LYS A 2 22.284 -1.884 -4.780 1.00 11.96 O ATOM 22 CB LYS A 2 24.835 -3.323 -5.899 1.00 13.87 C ATOM 23 CG LYS A 2 25.041 -1.840 -6.156 1.00 14.32 C ATOM 24 CD LYS A 2 26.496 -1.512 -6.462 1.00 15.08 C ATOM 25 CE LYS A 2 27.357 -1.517 -5.207 1.00 15.61 C ATOM 26 NZ LYS A 2 27.591 -2.896 -4.691 1.00 16.09 N ATOM 0 HA LYS A 2 23.302 -4.818 -5.707 1.00 13.19 H new ATOM 0 HB2 LYS A 2 25.306 -3.588 -4.952 1.00 13.87 H new ATOM 0 HB3 LYS A 2 25.343 -3.892 -6.678 1.00 13.87 H new ATOM 0 HG2 LYS A 2 24.415 -1.526 -6.991 1.00 14.32 H new ATOM 0 HG3 LYS A 2 24.717 -1.272 -5.284 1.00 14.32 H new ATOM 0 HD2 LYS A 2 26.889 -2.237 -7.174 1.00 15.08 H new ATOM 0 HD3 LYS A 2 26.555 -0.533 -6.938 1.00 15.08 H new ATOM 0 HE2 LYS A 2 28.315 -1.044 -5.424 1.00 15.61 H new ATOM 0 HE3 LYS A 2 26.874 -0.919 -4.434 1.00 15.61 H new ATOM 0 HZ1 LYS A 2 28.579 -2.987 -4.379 1.00 16.09 H new ATOM 0 HZ2 LYS A 2 26.956 -3.078 -3.888 1.00 16.09 H new ATOM 0 HZ3 LYS A 2 27.401 -3.586 -5.446 1.00 16.09 H new ATOM 40 N LEU A 3 22.479 -3.798 -3.598 1.00 11.32 N ATOM 41 CA LEU A 3 21.826 -3.282 -2.396 1.00 10.29 C ATOM 42 C LEU A 3 20.354 -2.981 -2.654 1.00 9.21 C ATOM 43 O LEU A 3 19.993 -2.411 -3.682 1.00 9.00 O ATOM 44 CB LEU A 3 22.538 -2.027 -1.886 1.00 10.27 C ATOM 45 CG LEU A 3 21.984 -1.451 -0.581 1.00 10.39 C ATOM 46 CD1 LEU A 3 22.186 -2.432 0.565 1.00 10.65 C ATOM 47 CD2 LEU A 3 22.646 -0.119 -0.267 1.00 10.84 C ATOM 0 H LEU A 3 22.780 -4.770 -3.523 1.00 11.32 H new ATOM 0 HA LEU A 3 21.888 -4.055 -1.630 1.00 10.29 H new ATOM 0 HB2 LEU A 3 23.593 -2.260 -1.743 1.00 10.27 H new ATOM 0 HB3 LEU A 3 22.483 -1.258 -2.657 1.00 10.27 H new ATOM 0 HG LEU A 3 20.914 -1.284 -0.704 1.00 10.39 H new ATOM 0 HD11 LEU A 3 21.786 -2.005 1.484 1.00 10.65 H new ATOM 0 HD12 LEU A 3 21.667 -3.364 0.342 1.00 10.65 H new ATOM 0 HD13 LEU A 3 23.250 -2.631 0.691 1.00 10.65 H new ATOM 0 HD21 LEU A 3 22.241 0.278 0.664 1.00 10.84 H new ATOM 0 HD22 LEU A 3 23.721 -0.263 -0.163 1.00 10.84 H new ATOM 0 HD23 LEU A 3 22.450 0.584 -1.077 1.00 10.84 H new ATOM 59 N LYS A 4 19.509 -3.372 -1.706 1.00 8.75 N ATOM 60 CA LYS A 4 18.072 -3.154 -1.822 1.00 7.88 C ATOM 61 C LYS A 4 17.597 -2.110 -0.814 1.00 6.56 C ATOM 62 O LYS A 4 17.809 -2.253 0.391 1.00 6.12 O ATOM 63 CB LYS A 4 17.322 -4.472 -1.603 1.00 8.37 C ATOM 64 CG LYS A 4 17.896 -5.640 -2.395 1.00 9.77 C ATOM 65 CD LYS A 4 19.013 -6.342 -1.636 1.00 10.39 C ATOM 66 CE LYS A 4 18.483 -7.106 -0.431 1.00 11.36 C ATOM 67 NZ LYS A 4 19.571 -7.809 0.305 1.00 12.01 N ATOM 0 H LYS A 4 19.795 -3.842 -0.847 1.00 8.75 H new ATOM 0 HA LYS A 4 17.862 -2.783 -2.825 1.00 7.88 H new ATOM 0 HB2 LYS A 4 17.342 -4.719 -0.542 1.00 8.37 H new ATOM 0 HB3 LYS A 4 16.276 -4.336 -1.879 1.00 8.37 H new ATOM 0 HG2 LYS A 4 17.103 -6.354 -2.617 1.00 9.77 H new ATOM 0 HG3 LYS A 4 18.277 -5.279 -3.351 1.00 9.77 H new ATOM 0 HD2 LYS A 4 19.530 -7.030 -2.304 1.00 10.39 H new ATOM 0 HD3 LYS A 4 19.747 -5.606 -1.306 1.00 10.39 H new ATOM 0 HE2 LYS A 4 17.977 -6.415 0.243 1.00 11.36 H new ATOM 0 HE3 LYS A 4 17.740 -7.832 -0.760 1.00 11.36 H new ATOM 0 HZ1 LYS A 4 19.168 -8.317 1.118 1.00 12.01 H new ATOM 0 HZ2 LYS A 4 20.038 -8.487 -0.330 1.00 12.01 H new ATOM 0 HZ3 LYS A 4 20.268 -7.114 0.642 1.00 12.01 H new ATOM 81 N GLN A 5 16.950 -1.060 -1.317 1.00 6.18 N ATOM 82 CA GLN A 5 16.447 0.011 -0.461 1.00 5.10 C ATOM 83 C GLN A 5 15.087 -0.352 0.130 1.00 4.85 C ATOM 84 O GLN A 5 14.214 -0.866 -0.572 1.00 5.41 O ATOM 85 CB GLN A 5 16.335 1.318 -1.248 1.00 5.37 C ATOM 86 CG GLN A 5 17.609 1.704 -1.981 1.00 6.31 C ATOM 87 CD GLN A 5 18.804 1.822 -1.054 1.00 6.77 C ATOM 88 OE1 GLN A 5 19.083 2.894 -0.517 1.00 6.74 O ATOM 89 NE2 GLN A 5 19.517 0.719 -0.864 1.00 7.51 N ATOM 0 H GLN A 5 16.762 -0.929 -2.311 1.00 6.18 H new ATOM 0 HA GLN A 5 17.156 0.145 0.356 1.00 5.10 H new ATOM 0 HB2 GLN A 5 15.524 1.228 -1.971 1.00 5.37 H new ATOM 0 HB3 GLN A 5 16.063 2.121 -0.563 1.00 5.37 H new ATOM 0 HG2 GLN A 5 17.822 0.960 -2.748 1.00 6.31 H new ATOM 0 HG3 GLN A 5 17.456 2.654 -2.492 1.00 6.31 H new ATOM 0 HE21 GLN A 5 19.249 -0.148 -1.330 1.00 7.51 H new ATOM 0 HE22 GLN A 5 20.333 0.738 -0.252 1.00 7.51 H new ATOM 98 N ASP A 6 14.913 -0.076 1.418 1.00 4.37 N ATOM 99 CA ASP A 6 13.658 -0.373 2.104 1.00 4.44 C ATOM 100 C ASP A 6 13.433 0.589 3.267 1.00 3.95 C ATOM 101 O ASP A 6 14.370 0.948 3.979 1.00 4.03 O ATOM 102 CB ASP A 6 13.661 -1.816 2.612 1.00 5.16 C ATOM 103 CG ASP A 6 13.618 -2.827 1.484 1.00 6.02 C ATOM 104 OD1 ASP A 6 12.502 -3.197 1.061 1.00 6.55 O ATOM 105 OD2 ASP A 6 14.698 -3.250 1.022 1.00 6.42 O ATOM 0 H ASP A 6 15.625 0.353 2.009 1.00 4.37 H new ATOM 0 HA ASP A 6 12.843 -0.248 1.391 1.00 4.44 H new ATOM 0 HB2 ASP A 6 14.554 -1.985 3.213 1.00 5.16 H new ATOM 0 HB3 ASP A 6 12.803 -1.969 3.266 1.00 5.16 H new ATOM 110 N ILE A 7 12.180 0.998 3.456 1.00 4.03 N ATOM 111 CA ILE A 7 11.829 1.918 4.533 1.00 4.18 C ATOM 112 C ILE A 7 11.568 1.160 5.832 1.00 4.03 C ATOM 113 O ILE A 7 10.903 1.662 6.739 1.00 4.59 O ATOM 114 CB ILE A 7 10.587 2.760 4.167 1.00 5.06 C ATOM 115 CG1 ILE A 7 10.630 3.155 2.687 1.00 5.77 C ATOM 116 CG2 ILE A 7 10.508 4.003 5.045 1.00 5.52 C ATOM 117 CD1 ILE A 7 9.372 3.844 2.203 1.00 6.57 C ATOM 0 H ILE A 7 11.392 0.706 2.877 1.00 4.03 H new ATOM 0 HA ILE A 7 12.676 2.589 4.676 1.00 4.18 H new ATOM 0 HB ILE A 7 9.696 2.157 4.341 1.00 5.06 H new ATOM 0 HG12 ILE A 7 11.482 3.815 2.521 1.00 5.77 H new ATOM 0 HG13 ILE A 7 10.798 2.261 2.086 1.00 5.77 H new ATOM 0 HG21 ILE A 7 9.627 4.585 4.774 1.00 5.52 H new ATOM 0 HG22 ILE A 7 10.438 3.706 6.091 1.00 5.52 H new ATOM 0 HG23 ILE A 7 11.402 4.609 4.899 1.00 5.52 H new ATOM 0 HD11 ILE A 7 9.477 4.093 1.147 1.00 6.57 H new ATOM 0 HD12 ILE A 7 8.519 3.179 2.336 1.00 6.57 H new ATOM 0 HD13 ILE A 7 9.213 4.757 2.777 1.00 6.57 H new ATOM 129 N LEU A 8 12.101 -0.057 5.915 1.00 3.78 N ATOM 130 CA LEU A 8 11.934 -0.889 7.102 1.00 4.24 C ATOM 131 C LEU A 8 13.275 -1.099 7.795 1.00 4.15 C ATOM 132 O LEU A 8 13.410 -1.956 8.670 1.00 4.91 O ATOM 133 CB LEU A 8 11.317 -2.247 6.736 1.00 5.10 C ATOM 134 CG LEU A 8 9.861 -2.216 6.249 1.00 6.03 C ATOM 135 CD1 LEU A 8 8.975 -1.467 7.232 1.00 6.66 C ATOM 136 CD2 LEU A 8 9.767 -1.599 4.861 1.00 6.63 C ATOM 0 H LEU A 8 12.652 -0.488 5.173 1.00 3.78 H new ATOM 0 HA LEU A 8 11.258 -0.373 7.784 1.00 4.24 H new ATOM 0 HB2 LEU A 8 11.929 -2.704 5.959 1.00 5.10 H new ATOM 0 HB3 LEU A 8 11.373 -2.896 7.610 1.00 5.10 H new ATOM 0 HG LEU A 8 9.505 -3.244 6.189 1.00 6.03 H new ATOM 0 HD11 LEU A 8 7.949 -1.459 6.864 1.00 6.66 H new ATOM 0 HD12 LEU A 8 9.009 -1.962 8.203 1.00 6.66 H new ATOM 0 HD13 LEU A 8 9.331 -0.442 7.335 1.00 6.66 H new ATOM 0 HD21 LEU A 8 8.726 -1.588 4.537 1.00 6.63 H new ATOM 0 HD22 LEU A 8 10.149 -0.578 4.890 1.00 6.63 H new ATOM 0 HD23 LEU A 8 10.359 -2.188 4.160 1.00 6.63 H new ATOM 148 N ASN A 9 14.265 -0.304 7.399 1.00 3.64 N ATOM 149 CA ASN A 9 15.603 -0.396 7.970 1.00 4.09 C ATOM 150 C ASN A 9 16.432 0.830 7.604 1.00 3.65 C ATOM 151 O ASN A 9 17.193 1.347 8.424 1.00 4.39 O ATOM 152 CB ASN A 9 16.302 -1.665 7.482 1.00 4.82 C ATOM 153 CG ASN A 9 16.333 -1.767 5.969 1.00 5.28 C ATOM 154 OD1 ASN A 9 15.408 -2.294 5.351 1.00 5.88 O ATOM 155 ND2 ASN A 9 17.405 -1.265 5.363 1.00 5.40 N ATOM 0 H ASN A 9 14.164 0.414 6.682 1.00 3.64 H new ATOM 0 HA ASN A 9 15.508 -0.438 9.055 1.00 4.09 H new ATOM 0 HB2 ASN A 9 17.322 -1.684 7.865 1.00 4.82 H new ATOM 0 HB3 ASN A 9 15.792 -2.537 7.891 1.00 4.82 H new ATOM 0 HD21 ASN A 9 17.483 -1.308 4.347 1.00 5.40 H new ATOM 0 HD22 ASN A 9 18.149 -0.837 5.914 1.00 5.40 H new ATOM 162 N LEU A 10 16.279 1.290 6.367 1.00 2.89 N ATOM 163 CA LEU A 10 17.011 2.455 5.885 1.00 3.16 C ATOM 164 C LEU A 10 16.096 3.386 5.095 1.00 3.00 C ATOM 165 O LEU A 10 15.851 3.168 3.908 1.00 3.34 O ATOM 166 CB LEU A 10 18.194 2.026 5.013 1.00 4.00 C ATOM 167 CG LEU A 10 19.328 1.316 5.756 1.00 4.95 C ATOM 168 CD1 LEU A 10 20.341 0.756 4.771 1.00 5.53 C ATOM 169 CD2 LEU A 10 20.005 2.270 6.730 1.00 5.82 C ATOM 0 H LEU A 10 15.653 0.872 5.679 1.00 2.89 H new ATOM 0 HA LEU A 10 17.389 2.994 6.754 1.00 3.16 H new ATOM 0 HB2 LEU A 10 17.826 1.365 4.228 1.00 4.00 H new ATOM 0 HB3 LEU A 10 18.601 2.909 4.521 1.00 4.00 H new ATOM 0 HG LEU A 10 18.903 0.487 6.323 1.00 4.95 H new ATOM 0 HD11 LEU A 10 21.140 0.255 5.317 1.00 5.53 H new ATOM 0 HD12 LEU A 10 19.850 0.042 4.110 1.00 5.53 H new ATOM 0 HD13 LEU A 10 20.761 1.569 4.179 1.00 5.53 H new ATOM 0 HD21 LEU A 10 20.809 1.749 7.250 1.00 5.82 H new ATOM 0 HD22 LEU A 10 20.417 3.118 6.182 1.00 5.82 H new ATOM 0 HD23 LEU A 10 19.275 2.627 7.456 1.00 5.82 H new ATOM 181 N ARG A 11 15.590 4.417 5.761 1.00 3.22 N ATOM 182 CA ARG A 11 14.706 5.381 5.118 1.00 3.83 C ATOM 183 C ARG A 11 15.486 6.263 4.149 1.00 3.89 C ATOM 184 O ARG A 11 16.072 7.271 4.548 1.00 4.53 O ATOM 185 CB ARG A 11 14.005 6.249 6.164 1.00 4.72 C ATOM 186 CG ARG A 11 13.230 5.451 7.198 1.00 5.10 C ATOM 187 CD ARG A 11 12.508 6.360 8.179 1.00 6.23 C ATOM 188 NE ARG A 11 11.836 5.610 9.235 1.00 6.90 N ATOM 189 CZ ARG A 11 11.295 6.172 10.311 1.00 7.99 C ATOM 190 NH1 ARG A 11 11.343 7.488 10.472 1.00 8.52 N ATOM 191 NH2 ARG A 11 10.703 5.420 11.227 1.00 8.73 N ATOM 0 H ARG A 11 15.777 4.607 6.746 1.00 3.22 H new ATOM 0 HA ARG A 11 13.952 4.827 4.558 1.00 3.83 H new ATOM 0 HB2 ARG A 11 14.749 6.861 6.673 1.00 4.72 H new ATOM 0 HB3 ARG A 11 13.322 6.932 5.658 1.00 4.72 H new ATOM 0 HG2 ARG A 11 12.506 4.809 6.696 1.00 5.10 H new ATOM 0 HG3 ARG A 11 13.913 4.798 7.741 1.00 5.10 H new ATOM 0 HD2 ARG A 11 13.223 7.051 8.625 1.00 6.23 H new ATOM 0 HD3 ARG A 11 11.776 6.963 7.642 1.00 6.23 H new ATOM 0 HE ARG A 11 11.778 4.596 9.142 1.00 6.90 H new ATOM 0 HH11 ARG A 11 11.796 8.072 9.769 1.00 8.52 H new ATOM 0 HH12 ARG A 11 10.927 7.916 11.299 1.00 8.52 H new ATOM 0 HH21 ARG A 11 10.662 4.408 11.107 1.00 8.73 H new ATOM 0 HH22 ARG A 11 10.288 5.853 12.052 1.00 8.73 H new ATOM 205 N THR A 12 15.496 5.875 2.879 1.00 3.70 N ATOM 206 CA THR A 12 16.205 6.630 1.853 1.00 4.16 C ATOM 207 C THR A 12 15.240 7.161 0.799 1.00 3.92 C ATOM 208 O THR A 12 15.316 8.323 0.403 1.00 4.67 O ATOM 209 CB THR A 12 17.285 5.773 1.168 1.00 5.12 C ATOM 210 OG1 THR A 12 16.685 4.627 0.551 1.00 5.44 O ATOM 211 CG2 THR A 12 18.332 5.322 2.174 1.00 5.83 C ATOM 0 H THR A 12 15.020 5.041 2.535 1.00 3.70 H new ATOM 0 HA THR A 12 16.688 7.470 2.353 1.00 4.16 H new ATOM 0 HB THR A 12 17.772 6.381 0.406 1.00 5.12 H new ATOM 0 HG1 THR A 12 17.387 4.035 0.208 1.00 5.44 H new ATOM 0 HG21 THR A 12 19.086 4.718 1.669 1.00 5.83 H new ATOM 0 HG22 THR A 12 18.807 6.195 2.621 1.00 5.83 H new ATOM 0 HG23 THR A 12 17.855 4.729 2.954 1.00 5.83 H new ATOM 219 N ASP A 13 14.334 6.300 0.348 1.00 3.22 N ATOM 220 CA ASP A 13 13.347 6.686 -0.656 1.00 3.33 C ATOM 221 C ASP A 13 12.180 7.422 -0.009 1.00 3.09 C ATOM 222 O ASP A 13 11.288 6.805 0.571 1.00 3.22 O ATOM 223 CB ASP A 13 12.839 5.453 -1.406 1.00 3.75 C ATOM 224 CG ASP A 13 13.892 4.851 -2.315 1.00 4.30 C ATOM 225 OD1 ASP A 13 14.772 4.127 -1.804 1.00 4.64 O ATOM 226 OD2 ASP A 13 13.836 5.104 -3.537 1.00 4.78 O ATOM 0 H ASP A 13 14.262 5.332 0.661 1.00 3.22 H new ATOM 0 HA ASP A 13 13.829 7.357 -1.367 1.00 3.33 H new ATOM 0 HB2 ASP A 13 12.513 4.702 -0.686 1.00 3.75 H new ATOM 0 HB3 ASP A 13 11.966 5.726 -1.998 1.00 3.75 H new