USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -0.767 K(o=-0.77,f=-0.06) USER MOD Single : A 12 THR OG1 : rot -39:sc= 0.652 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 19.343 5.979 11.602 1.00 13.72 N ATOM 19 CA LYS A 2 20.352 5.782 10.569 1.00 13.19 C ATOM 20 C LYS A 2 19.821 6.217 9.208 1.00 12.05 C ATOM 21 O LYS A 2 18.668 6.629 9.085 1.00 11.96 O ATOM 22 CB LYS A 2 20.788 4.317 10.519 1.00 13.87 C ATOM 23 CG LYS A 2 19.640 3.347 10.293 1.00 14.32 C ATOM 24 CD LYS A 2 20.131 1.912 10.191 1.00 15.08 C ATOM 25 CE LYS A 2 20.940 1.685 8.923 1.00 15.61 C ATOM 26 NZ LYS A 2 21.516 0.314 8.867 1.00 16.09 N ATOM 0 HA LYS A 2 21.217 6.397 10.817 1.00 13.19 H new ATOM 0 HB2 LYS A 2 21.521 4.192 9.722 1.00 13.87 H new ATOM 0 HB3 LYS A 2 21.288 4.063 11.454 1.00 13.87 H new ATOM 0 HG2 LYS A 2 18.926 3.430 11.112 1.00 14.32 H new ATOM 0 HG3 LYS A 2 19.110 3.616 9.380 1.00 14.32 H new ATOM 0 HD2 LYS A 2 20.743 1.674 11.061 1.00 15.08 H new ATOM 0 HD3 LYS A 2 19.278 1.233 10.205 1.00 15.08 H new ATOM 0 HE2 LYS A 2 20.303 1.847 8.053 1.00 15.61 H new ATOM 0 HE3 LYS A 2 21.744 2.419 8.870 1.00 15.61 H new ATOM 0 HZ1 LYS A 2 22.059 0.201 7.987 1.00 16.09 H new ATOM 0 HZ2 LYS A 2 22.144 0.168 9.683 1.00 16.09 H new ATOM 0 HZ3 LYS A 2 20.748 -0.387 8.891 1.00 16.09 H new ATOM 40 N LEU A 3 20.667 6.126 8.185 1.00 11.32 N ATOM 41 CA LEU A 3 20.277 6.515 6.838 1.00 10.29 C ATOM 42 C LEU A 3 21.098 5.769 5.790 1.00 9.21 C ATOM 43 O LEU A 3 22.290 5.527 5.976 1.00 9.00 O ATOM 44 CB LEU A 3 20.433 8.026 6.651 1.00 10.27 C ATOM 45 CG LEU A 3 21.874 8.547 6.646 1.00 10.39 C ATOM 46 CD1 LEU A 3 21.929 9.958 6.082 1.00 10.65 C ATOM 47 CD2 LEU A 3 22.461 8.516 8.049 1.00 10.84 C ATOM 0 H LEU A 3 21.625 5.786 8.266 1.00 11.32 H new ATOM 0 HA LEU A 3 19.229 6.248 6.703 1.00 10.29 H new ATOM 0 HB2 LEU A 3 19.960 8.308 5.710 1.00 10.27 H new ATOM 0 HB3 LEU A 3 19.886 8.531 7.447 1.00 10.27 H new ATOM 0 HG LEU A 3 22.470 7.894 6.008 1.00 10.39 H new ATOM 0 HD11 LEU A 3 22.960 10.312 6.086 1.00 10.65 H new ATOM 0 HD12 LEU A 3 21.550 9.956 5.060 1.00 10.65 H new ATOM 0 HD13 LEU A 3 21.316 10.619 6.695 1.00 10.65 H new ATOM 0 HD21 LEU A 3 23.485 8.890 8.023 1.00 10.84 H new ATOM 0 HD22 LEU A 3 21.862 9.144 8.708 1.00 10.84 H new ATOM 0 HD23 LEU A 3 22.458 7.492 8.422 1.00 10.84 H new ATOM 59 N LYS A 4 20.445 5.406 4.690 1.00 8.75 N ATOM 60 CA LYS A 4 21.105 4.691 3.603 1.00 7.88 C ATOM 61 C LYS A 4 21.304 5.599 2.394 1.00 6.56 C ATOM 62 O LYS A 4 22.132 5.322 1.526 1.00 6.12 O ATOM 63 CB LYS A 4 20.276 3.472 3.200 1.00 8.37 C ATOM 64 CG LYS A 4 19.918 2.567 4.366 1.00 9.77 C ATOM 65 CD LYS A 4 18.676 1.744 4.071 1.00 10.39 C ATOM 66 CE LYS A 4 18.916 0.745 2.949 1.00 11.36 C ATOM 67 NZ LYS A 4 17.708 -0.080 2.674 1.00 12.01 N ATOM 0 H LYS A 4 19.456 5.596 4.528 1.00 8.75 H new ATOM 0 HA LYS A 4 22.084 4.365 3.956 1.00 7.88 H new ATOM 0 HB2 LYS A 4 19.358 3.810 2.719 1.00 8.37 H new ATOM 0 HB3 LYS A 4 20.830 2.895 2.460 1.00 8.37 H new ATOM 0 HG2 LYS A 4 20.754 1.902 4.581 1.00 9.77 H new ATOM 0 HG3 LYS A 4 19.752 3.170 5.259 1.00 9.77 H new ATOM 0 HD2 LYS A 4 18.369 1.213 4.972 1.00 10.39 H new ATOM 0 HD3 LYS A 4 17.856 2.408 3.798 1.00 10.39 H new ATOM 0 HE2 LYS A 4 19.205 1.278 2.044 1.00 11.36 H new ATOM 0 HE3 LYS A 4 19.748 0.093 3.215 1.00 11.36 H new ATOM 0 HZ1 LYS A 4 17.912 -0.748 1.904 1.00 12.01 H new ATOM 0 HZ2 LYS A 4 17.446 -0.609 3.531 1.00 12.01 H new ATOM 0 HZ3 LYS A 4 16.920 0.540 2.396 1.00 12.01 H new ATOM 81 N GLN A 5 20.538 6.684 2.344 1.00 6.18 N ATOM 82 CA GLN A 5 20.619 7.633 1.238 1.00 5.10 C ATOM 83 C GLN A 5 21.761 8.625 1.445 1.00 4.85 C ATOM 84 O GLN A 5 21.554 9.732 1.948 1.00 5.41 O ATOM 85 CB GLN A 5 19.290 8.379 1.085 1.00 5.37 C ATOM 86 CG GLN A 5 18.725 8.894 2.398 1.00 6.31 C ATOM 87 CD GLN A 5 17.382 9.578 2.230 1.00 6.77 C ATOM 88 OE1 GLN A 5 16.334 8.937 2.305 1.00 6.74 O ATOM 89 NE2 GLN A 5 17.409 10.885 2.005 1.00 7.51 N ATOM 0 H GLN A 5 19.852 6.929 3.058 1.00 6.18 H new ATOM 0 HA GLN A 5 20.821 7.073 0.325 1.00 5.10 H new ATOM 0 HB2 GLN A 5 19.431 9.220 0.406 1.00 5.37 H new ATOM 0 HB3 GLN A 5 18.561 7.714 0.622 1.00 5.37 H new ATOM 0 HG2 GLN A 5 18.620 8.062 3.094 1.00 6.31 H new ATOM 0 HG3 GLN A 5 19.432 9.595 2.843 1.00 6.31 H new ATOM 0 HE21 GLN A 5 18.302 11.375 1.951 1.00 7.51 H new ATOM 0 HE22 GLN A 5 16.537 11.400 1.886 1.00 7.51 H new ATOM 98 N ASP A 6 22.967 8.219 1.057 1.00 4.37 N ATOM 99 CA ASP A 6 24.149 9.069 1.192 1.00 4.44 C ATOM 100 C ASP A 6 25.372 8.408 0.575 1.00 3.95 C ATOM 101 O ASP A 6 26.223 9.069 -0.019 1.00 4.03 O ATOM 102 CB ASP A 6 24.418 9.389 2.664 1.00 5.16 C ATOM 103 CG ASP A 6 25.604 10.316 2.844 1.00 6.02 C ATOM 104 OD1 ASP A 6 25.529 11.472 2.378 1.00 6.55 O ATOM 105 OD2 ASP A 6 26.607 9.886 3.450 1.00 6.42 O ATOM 0 H ASP A 6 23.153 7.304 0.645 1.00 4.37 H new ATOM 0 HA ASP A 6 23.951 9.998 0.658 1.00 4.44 H new ATOM 0 HB2 ASP A 6 23.531 9.848 3.102 1.00 5.16 H new ATOM 0 HB3 ASP A 6 24.599 8.462 3.208 1.00 5.16 H new ATOM 110 N ILE A 7 25.445 7.098 0.726 1.00 4.03 N ATOM 111 CA ILE A 7 26.554 6.318 0.188 1.00 4.18 C ATOM 112 C ILE A 7 26.079 5.455 -0.977 1.00 4.03 C ATOM 113 O ILE A 7 26.847 4.688 -1.559 1.00 4.59 O ATOM 114 CB ILE A 7 27.186 5.416 1.273 1.00 5.06 C ATOM 115 CG1 ILE A 7 27.338 6.191 2.587 1.00 5.77 C ATOM 116 CG2 ILE A 7 28.537 4.884 0.812 1.00 5.52 C ATOM 117 CD1 ILE A 7 28.235 7.409 2.482 1.00 6.57 C ATOM 0 H ILE A 7 24.745 6.545 1.220 1.00 4.03 H new ATOM 0 HA ILE A 7 27.311 7.020 -0.163 1.00 4.18 H new ATOM 0 HB ILE A 7 26.524 4.567 1.442 1.00 5.06 H new ATOM 0 HG12 ILE A 7 26.352 6.507 2.927 1.00 5.77 H new ATOM 0 HG13 ILE A 7 27.739 5.521 3.348 1.00 5.77 H new ATOM 0 HG21 ILE A 7 28.964 4.252 1.591 1.00 5.52 H new ATOM 0 HG22 ILE A 7 28.406 4.300 -0.099 1.00 5.52 H new ATOM 0 HG23 ILE A 7 29.209 5.719 0.614 1.00 5.52 H new ATOM 0 HD11 ILE A 7 28.292 7.903 3.452 1.00 6.57 H new ATOM 0 HD12 ILE A 7 29.234 7.100 2.173 1.00 6.57 H new ATOM 0 HD13 ILE A 7 27.825 8.100 1.746 1.00 6.57 H new ATOM 129 N LEU A 8 24.802 5.599 -1.319 1.00 3.78 N ATOM 130 CA LEU A 8 24.207 4.841 -2.412 1.00 4.24 C ATOM 131 C LEU A 8 23.213 5.703 -3.179 1.00 4.15 C ATOM 132 O LEU A 8 22.825 5.380 -4.301 1.00 4.91 O ATOM 133 CB LEU A 8 23.510 3.585 -1.880 1.00 5.10 C ATOM 134 CG LEU A 8 24.433 2.556 -1.222 1.00 6.03 C ATOM 135 CD1 LEU A 8 23.618 1.442 -0.584 1.00 6.66 C ATOM 136 CD2 LEU A 8 25.408 1.983 -2.242 1.00 6.63 C ATOM 0 H LEU A 8 24.158 6.237 -0.852 1.00 3.78 H new ATOM 0 HA LEU A 8 25.005 4.537 -3.090 1.00 4.24 H new ATOM 0 HB2 LEU A 8 22.755 3.888 -1.155 1.00 5.10 H new ATOM 0 HB3 LEU A 8 22.985 3.103 -2.705 1.00 5.10 H new ATOM 0 HG LEU A 8 25.005 3.057 -0.441 1.00 6.03 H new ATOM 0 HD11 LEU A 8 24.290 0.719 -0.121 1.00 6.66 H new ATOM 0 HD12 LEU A 8 22.958 1.863 0.175 1.00 6.66 H new ATOM 0 HD13 LEU A 8 23.021 0.945 -1.348 1.00 6.66 H new ATOM 0 HD21 LEU A 8 26.056 1.253 -1.756 1.00 6.63 H new ATOM 0 HD22 LEU A 8 24.852 1.497 -3.044 1.00 6.63 H new ATOM 0 HD23 LEU A 8 26.015 2.788 -2.657 1.00 6.63 H new ATOM 148 N ASN A 9 22.808 6.804 -2.555 1.00 3.64 N ATOM 149 CA ASN A 9 21.863 7.732 -3.165 1.00 4.09 C ATOM 150 C ASN A 9 22.495 8.428 -4.364 1.00 3.65 C ATOM 151 O ASN A 9 21.798 8.924 -5.248 1.00 4.39 O ATOM 152 CB ASN A 9 21.399 8.770 -2.142 1.00 4.82 C ATOM 153 CG ASN A 9 20.495 9.822 -2.755 1.00 5.28 C ATOM 154 OD1 ASN A 9 19.275 9.666 -2.785 1.00 5.88 O ATOM 155 ND2 ASN A 9 21.093 10.900 -3.247 1.00 5.40 N ATOM 0 H ASN A 9 23.121 7.076 -1.623 1.00 3.64 H new ATOM 0 HA ASN A 9 20.998 7.164 -3.507 1.00 4.09 H new ATOM 0 HB2 ASN A 9 20.870 8.267 -1.333 1.00 4.82 H new ATOM 0 HB3 ASN A 9 22.269 9.255 -1.701 1.00 4.82 H new ATOM 0 HD21 ASN A 9 20.537 11.642 -3.672 1.00 5.40 H new ATOM 0 HD22 ASN A 9 22.108 10.986 -3.200 1.00 5.40 H new ATOM 162 N LEU A 10 23.822 8.459 -4.381 1.00 2.89 N ATOM 163 CA LEU A 10 24.555 9.092 -5.470 1.00 3.16 C ATOM 164 C LEU A 10 25.015 8.049 -6.481 1.00 3.00 C ATOM 165 O LEU A 10 25.839 8.331 -7.351 1.00 3.34 O ATOM 166 CB LEU A 10 25.762 9.865 -4.930 1.00 4.00 C ATOM 167 CG LEU A 10 25.425 11.146 -4.164 1.00 4.95 C ATOM 168 CD1 LEU A 10 24.802 10.821 -2.813 1.00 5.53 C ATOM 169 CD2 LEU A 10 26.673 11.997 -3.987 1.00 5.82 C ATOM 0 H LEU A 10 24.412 8.054 -3.654 1.00 2.89 H new ATOM 0 HA LEU A 10 23.885 9.793 -5.968 1.00 3.16 H new ATOM 0 HB2 LEU A 10 26.331 9.207 -4.273 1.00 4.00 H new ATOM 0 HB3 LEU A 10 26.413 10.121 -5.766 1.00 4.00 H new ATOM 0 HG LEU A 10 24.696 11.712 -4.744 1.00 4.95 H new ATOM 0 HD11 LEU A 10 24.571 11.747 -2.287 1.00 5.53 H new ATOM 0 HD12 LEU A 10 23.885 10.250 -2.963 1.00 5.53 H new ATOM 0 HD13 LEU A 10 25.503 10.233 -2.221 1.00 5.53 H new ATOM 0 HD21 LEU A 10 26.419 12.905 -3.441 1.00 5.82 H new ATOM 0 HD22 LEU A 10 27.421 11.434 -3.428 1.00 5.82 H new ATOM 0 HD23 LEU A 10 27.074 12.262 -4.965 1.00 5.82 H new ATOM 181 N ARG A 11 24.475 6.842 -6.356 1.00 3.22 N ATOM 182 CA ARG A 11 24.827 5.751 -7.254 1.00 3.83 C ATOM 183 C ARG A 11 23.578 5.098 -7.834 1.00 3.89 C ATOM 184 O ARG A 11 23.646 4.390 -8.838 1.00 4.53 O ATOM 185 CB ARG A 11 25.663 4.710 -6.509 1.00 4.72 C ATOM 186 CG ARG A 11 26.766 5.320 -5.663 1.00 5.10 C ATOM 187 CD ARG A 11 27.696 4.259 -5.098 1.00 6.23 C ATOM 188 NE ARG A 11 28.708 4.834 -4.218 1.00 6.90 N ATOM 189 CZ ARG A 11 29.852 4.229 -3.912 1.00 7.99 C ATOM 190 NH1 ARG A 11 30.131 3.034 -4.414 1.00 8.52 N ATOM 191 NH2 ARG A 11 30.719 4.820 -3.100 1.00 8.73 N ATOM 0 H ARG A 11 23.791 6.595 -5.640 1.00 3.22 H new ATOM 0 HA ARG A 11 25.412 6.161 -8.077 1.00 3.83 H new ATOM 0 HB2 ARG A 11 25.008 4.119 -5.869 1.00 4.72 H new ATOM 0 HB3 ARG A 11 26.106 4.025 -7.232 1.00 4.72 H new ATOM 0 HG2 ARG A 11 27.340 6.023 -6.266 1.00 5.10 H new ATOM 0 HG3 ARG A 11 26.324 5.889 -4.845 1.00 5.10 H new ATOM 0 HD2 ARG A 11 27.113 3.521 -4.547 1.00 6.23 H new ATOM 0 HD3 ARG A 11 28.185 3.731 -5.917 1.00 6.23 H new ATOM 0 HE ARG A 11 28.528 5.753 -3.814 1.00 6.90 H new ATOM 0 HH11 ARG A 11 29.467 2.575 -5.038 1.00 8.52 H new ATOM 0 HH12 ARG A 11 31.010 2.574 -4.177 1.00 8.52 H new ATOM 0 HH21 ARG A 11 30.508 5.739 -2.710 1.00 8.73 H new ATOM 0 HH22 ARG A 11 31.596 4.356 -2.866 1.00 8.73 H new ATOM 205 N THR A 12 22.436 5.342 -7.196 1.00 3.70 N ATOM 206 CA THR A 12 21.172 4.773 -7.652 1.00 4.16 C ATOM 207 C THR A 12 20.024 5.766 -7.510 1.00 3.92 C ATOM 208 O THR A 12 19.449 6.204 -8.508 1.00 4.67 O ATOM 209 CB THR A 12 20.826 3.484 -6.881 1.00 5.12 C ATOM 210 OG1 THR A 12 20.875 3.727 -5.470 1.00 5.44 O ATOM 211 CG2 THR A 12 21.789 2.363 -7.242 1.00 5.83 C ATOM 0 H THR A 12 22.360 5.928 -6.365 1.00 3.70 H new ATOM 0 HA THR A 12 21.302 4.534 -8.708 1.00 4.16 H new ATOM 0 HB THR A 12 19.817 3.180 -7.161 1.00 5.12 H new ATOM 0 HG1 THR A 12 21.634 4.312 -5.265 1.00 5.44 H new ATOM 0 HG21 THR A 12 21.525 1.464 -6.686 1.00 5.83 H new ATOM 0 HG22 THR A 12 21.727 2.160 -8.311 1.00 5.83 H new ATOM 0 HG23 THR A 12 22.806 2.661 -6.988 1.00 5.83 H new ATOM 219 N ASP A 13 19.693 6.120 -6.269 1.00 3.22 N ATOM 220 CA ASP A 13 18.606 7.060 -6.002 1.00 3.33 C ATOM 221 C ASP A 13 17.293 6.555 -6.595 1.00 3.09 C ATOM 222 O ASP A 13 16.998 6.792 -7.767 1.00 3.22 O ATOM 223 CB ASP A 13 18.937 8.441 -6.570 1.00 3.75 C ATOM 224 CG ASP A 13 17.802 9.428 -6.385 1.00 4.30 C ATOM 225 OD1 ASP A 13 17.714 10.036 -5.297 1.00 4.64 O ATOM 226 OD2 ASP A 13 17.001 9.596 -7.328 1.00 4.78 O ATOM 0 H ASP A 13 20.162 5.770 -5.433 1.00 3.22 H new ATOM 0 HA ASP A 13 18.491 7.141 -4.921 1.00 3.33 H new ATOM 0 HB2 ASP A 13 19.833 8.826 -6.083 1.00 3.75 H new ATOM 0 HB3 ASP A 13 19.166 8.349 -7.632 1.00 3.75 H new