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 Single : A 2 LYS NZ :NH3+ -165:sc= -0.0333 (180deg=-0.259) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.606 K(o=-0.61,f=0) USER MOD Single : A 9 ASN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0797 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 31.198 9.618 7.072 1.00 13.72 N ATOM 19 CA LYS A 2 30.141 8.620 7.188 1.00 13.19 C ATOM 20 C LYS A 2 28.787 9.208 6.800 1.00 12.05 C ATOM 21 O LYS A 2 28.461 10.338 7.167 1.00 11.96 O ATOM 22 CB LYS A 2 30.083 8.074 8.616 1.00 13.87 C ATOM 23 CG LYS A 2 29.032 6.995 8.818 1.00 14.32 C ATOM 24 CD LYS A 2 28.966 6.541 10.269 1.00 15.08 C ATOM 25 CE LYS A 2 30.220 5.783 10.678 1.00 15.61 C ATOM 26 NZ LYS A 2 30.371 4.509 9.924 1.00 16.09 N ATOM 0 HA LYS A 2 30.370 7.805 6.502 1.00 13.19 H new ATOM 0 HB2 LYS A 2 31.060 7.670 8.881 1.00 13.87 H new ATOM 0 HB3 LYS A 2 29.882 8.897 9.302 1.00 13.87 H new ATOM 0 HG2 LYS A 2 28.057 7.374 8.510 1.00 14.32 H new ATOM 0 HG3 LYS A 2 29.259 6.141 8.179 1.00 14.32 H new ATOM 0 HD2 LYS A 2 28.837 7.408 10.916 1.00 15.08 H new ATOM 0 HD3 LYS A 2 28.093 5.904 10.412 1.00 15.08 H new ATOM 0 HE2 LYS A 2 31.095 6.411 10.508 1.00 15.61 H new ATOM 0 HE3 LYS A 2 30.183 5.570 11.746 1.00 15.61 H new ATOM 0 HZ1 LYS A 2 31.077 3.908 10.395 1.00 16.09 H new ATOM 0 HZ2 LYS A 2 29.458 4.012 9.895 1.00 16.09 H new ATOM 0 HZ3 LYS A 2 30.684 4.715 8.954 1.00 16.09 H new ATOM 40 N LEU A 3 28.004 8.433 6.054 1.00 11.32 N ATOM 41 CA LEU A 3 26.686 8.872 5.613 1.00 10.29 C ATOM 42 C LEU A 3 25.913 7.718 4.987 1.00 9.21 C ATOM 43 O LEU A 3 26.455 6.961 4.182 1.00 9.00 O ATOM 44 CB LEU A 3 26.810 10.016 4.605 1.00 10.27 C ATOM 45 CG LEU A 3 25.484 10.644 4.175 1.00 10.39 C ATOM 46 CD1 LEU A 3 24.847 11.390 5.338 1.00 10.65 C ATOM 47 CD2 LEU A 3 25.696 11.578 2.994 1.00 10.84 C ATOM 0 H LEU A 3 28.261 7.496 5.743 1.00 11.32 H new ATOM 0 HA LEU A 3 26.141 9.226 6.488 1.00 10.29 H new ATOM 0 HB2 LEU A 3 27.440 10.794 5.036 1.00 10.27 H new ATOM 0 HB3 LEU A 3 27.324 9.645 3.718 1.00 10.27 H new ATOM 0 HG LEU A 3 24.808 9.847 3.866 1.00 10.39 H new ATOM 0 HD11 LEU A 3 23.904 11.831 5.015 1.00 10.65 H new ATOM 0 HD12 LEU A 3 24.661 10.696 6.157 1.00 10.65 H new ATOM 0 HD13 LEU A 3 25.519 12.179 5.676 1.00 10.65 H new ATOM 0 HD21 LEU A 3 24.742 12.016 2.701 1.00 10.84 H new ATOM 0 HD22 LEU A 3 26.388 12.371 3.277 1.00 10.84 H new ATOM 0 HD23 LEU A 3 26.110 11.017 2.156 1.00 10.84 H new ATOM 59 N LYS A 4 24.645 7.587 5.363 1.00 8.75 N ATOM 60 CA LYS A 4 23.797 6.529 4.830 1.00 7.88 C ATOM 61 C LYS A 4 22.923 7.064 3.701 1.00 6.56 C ATOM 62 O LYS A 4 22.178 8.027 3.885 1.00 6.12 O ATOM 63 CB LYS A 4 22.921 5.937 5.936 1.00 8.37 C ATOM 64 CG LYS A 4 23.712 5.416 7.125 1.00 9.77 C ATOM 65 CD LYS A 4 23.937 6.504 8.162 1.00 10.39 C ATOM 66 CE LYS A 4 24.869 6.038 9.269 1.00 11.36 C ATOM 67 NZ LYS A 4 25.036 7.073 10.324 1.00 12.01 N ATOM 0 H LYS A 4 24.183 8.200 6.034 1.00 8.75 H new ATOM 0 HA LYS A 4 24.439 5.743 4.433 1.00 7.88 H new ATOM 0 HB2 LYS A 4 22.222 6.699 6.281 1.00 8.37 H new ATOM 0 HB3 LYS A 4 22.327 5.123 5.521 1.00 8.37 H new ATOM 0 HG2 LYS A 4 23.179 4.582 7.581 1.00 9.77 H new ATOM 0 HG3 LYS A 4 24.673 5.032 6.784 1.00 9.77 H new ATOM 0 HD2 LYS A 4 24.357 7.386 7.679 1.00 10.39 H new ATOM 0 HD3 LYS A 4 22.980 6.801 8.592 1.00 10.39 H new ATOM 0 HE2 LYS A 4 24.475 5.125 9.715 1.00 11.36 H new ATOM 0 HE3 LYS A 4 25.842 5.791 8.845 1.00 11.36 H new ATOM 0 HZ1 LYS A 4 25.678 6.717 11.061 1.00 12.01 H new ATOM 0 HZ2 LYS A 4 25.436 7.936 9.903 1.00 12.01 H new ATOM 0 HZ3 LYS A 4 24.111 7.290 10.747 1.00 12.01 H new ATOM 81 N GLN A 5 23.018 6.435 2.534 1.00 6.18 N ATOM 82 CA GLN A 5 22.236 6.857 1.377 1.00 5.10 C ATOM 83 C GLN A 5 21.778 5.658 0.552 1.00 4.85 C ATOM 84 O GLN A 5 20.635 5.611 0.094 1.00 5.41 O ATOM 85 CB GLN A 5 23.059 7.812 0.507 1.00 5.37 C ATOM 86 CG GLN A 5 24.434 7.275 0.143 1.00 6.31 C ATOM 87 CD GLN A 5 25.174 8.159 -0.847 1.00 6.77 C ATOM 88 OE1 GLN A 5 25.957 7.671 -1.662 1.00 6.74 O ATOM 89 NE2 GLN A 5 24.936 9.465 -0.780 1.00 7.51 N ATOM 0 H GLN A 5 23.626 5.634 2.364 1.00 6.18 H new ATOM 0 HA GLN A 5 21.348 7.376 1.739 1.00 5.10 H new ATOM 0 HB2 GLN A 5 22.507 8.022 -0.409 1.00 5.37 H new ATOM 0 HB3 GLN A 5 23.176 8.759 1.033 1.00 5.37 H new ATOM 0 HG2 GLN A 5 25.031 7.176 1.050 1.00 6.31 H new ATOM 0 HG3 GLN A 5 24.328 6.276 -0.280 1.00 6.31 H new ATOM 0 HE21 GLN A 5 24.279 9.829 -0.090 1.00 7.51 H new ATOM 0 HE22 GLN A 5 25.410 10.103 -1.419 1.00 7.51 H new ATOM 98 N ASP A 6 22.672 4.694 0.365 1.00 4.37 N ATOM 99 CA ASP A 6 22.353 3.495 -0.404 1.00 4.44 C ATOM 100 C ASP A 6 22.439 2.250 0.473 1.00 3.95 C ATOM 101 O ASP A 6 23.529 1.746 0.746 1.00 4.03 O ATOM 102 CB ASP A 6 23.303 3.362 -1.595 1.00 5.16 C ATOM 103 CG ASP A 6 22.929 2.209 -2.506 1.00 6.02 C ATOM 104 OD1 ASP A 6 23.304 1.059 -2.192 1.00 6.42 O ATOM 105 OD2 ASP A 6 22.259 2.455 -3.531 1.00 6.55 O ATOM 0 H ASP A 6 23.622 4.718 0.734 1.00 4.37 H new ATOM 0 HA ASP A 6 21.331 3.588 -0.772 1.00 4.44 H new ATOM 0 HB2 ASP A 6 23.297 4.290 -2.167 1.00 5.16 H new ATOM 0 HB3 ASP A 6 24.320 3.219 -1.231 1.00 5.16 H new ATOM 110 N ILE A 7 21.283 1.758 0.912 1.00 4.03 N ATOM 111 CA ILE A 7 21.230 0.570 1.759 1.00 4.18 C ATOM 112 C ILE A 7 20.185 -0.420 1.253 1.00 4.03 C ATOM 113 O ILE A 7 20.460 -1.613 1.119 1.00 4.59 O ATOM 114 CB ILE A 7 20.906 0.937 3.224 1.00 5.06 C ATOM 115 CG1 ILE A 7 21.951 1.911 3.780 1.00 5.77 C ATOM 116 CG2 ILE A 7 20.830 -0.316 4.085 1.00 5.52 C ATOM 117 CD1 ILE A 7 23.348 1.331 3.869 1.00 6.57 C ATOM 0 H ILE A 7 20.372 2.163 0.696 1.00 4.03 H new ATOM 0 HA ILE A 7 22.216 0.108 1.717 1.00 4.18 H new ATOM 0 HB ILE A 7 19.933 1.429 3.247 1.00 5.06 H new ATOM 0 HG12 ILE A 7 21.977 2.799 3.149 1.00 5.77 H new ATOM 0 HG13 ILE A 7 21.639 2.235 4.773 1.00 5.77 H new ATOM 0 HG21 ILE A 7 20.601 -0.037 5.114 1.00 5.52 H new ATOM 0 HG22 ILE A 7 20.048 -0.972 3.704 1.00 5.52 H new ATOM 0 HG23 ILE A 7 21.787 -0.837 4.055 1.00 5.52 H new ATOM 0 HD11 ILE A 7 24.029 2.081 4.271 1.00 6.57 H new ATOM 0 HD12 ILE A 7 23.339 0.460 4.525 1.00 6.57 H new ATOM 0 HD13 ILE A 7 23.682 1.034 2.875 1.00 6.57 H new ATOM 129 N LEU A 8 18.991 0.086 0.975 1.00 3.78 N ATOM 130 CA LEU A 8 17.899 -0.743 0.489 1.00 4.24 C ATOM 131 C LEU A 8 16.977 0.059 -0.420 1.00 4.15 C ATOM 132 O LEU A 8 16.143 -0.502 -1.131 1.00 4.91 O ATOM 133 CB LEU A 8 17.107 -1.311 1.667 1.00 5.10 C ATOM 134 CG LEU A 8 16.203 -2.490 1.324 1.00 6.03 C ATOM 135 CD1 LEU A 8 17.038 -3.663 0.846 1.00 6.66 C ATOM 136 CD2 LEU A 8 15.363 -2.884 2.528 1.00 6.63 C ATOM 0 H LEU A 8 18.754 1.073 1.079 1.00 3.78 H new ATOM 0 HA LEU A 8 18.322 -1.566 -0.087 1.00 4.24 H new ATOM 0 HB2 LEU A 8 17.808 -1.623 2.441 1.00 5.10 H new ATOM 0 HB3 LEU A 8 16.496 -0.515 2.093 1.00 5.10 H new ATOM 0 HG LEU A 8 15.528 -2.194 0.521 1.00 6.03 H new ATOM 0 HD11 LEU A 8 16.384 -4.500 0.603 1.00 6.66 H new ATOM 0 HD12 LEU A 8 17.600 -3.372 -0.042 1.00 6.66 H new ATOM 0 HD13 LEU A 8 17.731 -3.960 1.633 1.00 6.66 H new ATOM 0 HD21 LEU A 8 14.724 -3.727 2.265 1.00 6.63 H new ATOM 0 HD22 LEU A 8 16.018 -3.168 3.351 1.00 6.63 H new ATOM 0 HD23 LEU A 8 14.744 -2.040 2.832 1.00 6.63 H new ATOM 148 N ASN A 9 17.139 1.375 -0.389 1.00 3.64 N ATOM 149 CA ASN A 9 16.325 2.267 -1.204 1.00 4.09 C ATOM 150 C ASN A 9 16.836 2.301 -2.639 1.00 3.65 C ATOM 151 O ASN A 9 16.052 2.315 -3.588 1.00 4.39 O ATOM 152 CB ASN A 9 16.332 3.679 -0.618 1.00 4.82 C ATOM 153 CG ASN A 9 15.776 3.727 0.791 1.00 5.28 C ATOM 154 OD1 ASN A 9 14.922 2.921 1.164 1.00 5.88 O ATOM 155 ND2 ASN A 9 16.256 4.680 1.584 1.00 5.40 N ATOM 0 H ASN A 9 17.829 1.850 0.194 1.00 3.64 H new ATOM 0 HA ASN A 9 15.303 1.888 -1.205 1.00 4.09 H new ATOM 0 HB2 ASN A 9 17.352 4.062 -0.615 1.00 4.82 H new ATOM 0 HB3 ASN A 9 15.746 4.337 -1.259 1.00 4.82 H new ATOM 0 HD21 ASN A 9 15.917 4.765 2.542 1.00 5.40 H new ATOM 0 HD22 ASN A 9 16.963 5.327 1.234 1.00 5.40 H new ATOM 162 N LEU A 10 18.158 2.312 -2.784 1.00 2.89 N ATOM 163 CA LEU A 10 18.787 2.346 -4.103 1.00 3.16 C ATOM 164 C LEU A 10 18.391 3.614 -4.860 1.00 3.00 C ATOM 165 O LEU A 10 18.570 3.708 -6.075 1.00 3.34 O ATOM 166 CB LEU A 10 18.398 1.096 -4.905 1.00 4.00 C ATOM 167 CG LEU A 10 19.175 0.873 -6.207 1.00 4.95 C ATOM 168 CD1 LEU A 10 20.659 0.681 -5.925 1.00 5.53 C ATOM 169 CD2 LEU A 10 18.616 -0.325 -6.960 1.00 5.82 C ATOM 0 H LEU A 10 18.816 2.298 -2.005 1.00 2.89 H new ATOM 0 HA LEU A 10 19.869 2.355 -3.971 1.00 3.16 H new ATOM 0 HB2 LEU A 10 18.534 0.222 -4.268 1.00 4.00 H new ATOM 0 HB3 LEU A 10 17.336 1.155 -5.143 1.00 4.00 H new ATOM 0 HG LEU A 10 19.059 1.760 -6.830 1.00 4.95 H new ATOM 0 HD11 LEU A 10 21.190 0.524 -6.864 1.00 5.53 H new ATOM 0 HD12 LEU A 10 21.053 1.568 -5.429 1.00 5.53 H new ATOM 0 HD13 LEU A 10 20.798 -0.187 -5.280 1.00 5.53 H new ATOM 0 HD21 LEU A 10 19.179 -0.470 -7.882 1.00 5.82 H new ATOM 0 HD22 LEU A 10 18.701 -1.217 -6.339 1.00 5.82 H new ATOM 0 HD23 LEU A 10 17.567 -0.148 -7.199 1.00 5.82 H new ATOM 181 N ARG A 11 17.860 4.594 -4.134 1.00 3.22 N ATOM 182 CA ARG A 11 17.440 5.853 -4.739 1.00 3.83 C ATOM 183 C ARG A 11 18.515 6.927 -4.582 1.00 3.89 C ATOM 184 O ARG A 11 19.448 7.002 -5.380 1.00 4.53 O ATOM 185 CB ARG A 11 16.123 6.331 -4.120 1.00 4.72 C ATOM 186 CG ARG A 11 15.043 5.266 -4.098 1.00 5.10 C ATOM 187 CD ARG A 11 13.752 5.790 -3.491 1.00 6.23 C ATOM 188 NE ARG A 11 12.706 4.771 -3.465 1.00 6.90 N ATOM 189 CZ ARG A 11 11.410 5.045 -3.349 1.00 7.99 C ATOM 190 NH1 ARG A 11 11.000 6.303 -3.241 1.00 8.52 N ATOM 191 NH2 ARG A 11 10.523 4.061 -3.335 1.00 8.73 N ATOM 0 H ARG A 11 17.711 4.540 -3.126 1.00 3.22 H new ATOM 0 HA ARG A 11 17.288 5.677 -5.804 1.00 3.83 H new ATOM 0 HB2 ARG A 11 16.311 6.668 -3.100 1.00 4.72 H new ATOM 0 HB3 ARG A 11 15.760 7.194 -4.679 1.00 4.72 H new ATOM 0 HG2 ARG A 11 14.853 4.919 -5.114 1.00 5.10 H new ATOM 0 HG3 ARG A 11 15.391 4.406 -3.527 1.00 5.10 H new ATOM 0 HD2 ARG A 11 13.944 6.138 -2.476 1.00 6.23 H new ATOM 0 HD3 ARG A 11 13.406 6.651 -4.063 1.00 6.23 H new ATOM 0 HE ARG A 11 12.986 3.793 -3.540 1.00 6.90 H new ATOM 0 HH11 ARG A 11 11.680 7.063 -3.247 1.00 8.52 H new ATOM 0 HH12 ARG A 11 10.005 6.509 -3.152 1.00 8.52 H new ATOM 0 HH21 ARG A 11 10.834 3.093 -3.413 1.00 8.73 H new ATOM 0 HH22 ARG A 11 9.529 4.272 -3.246 1.00 8.73 H new ATOM 205 N THR A 12 18.375 7.754 -3.551 1.00 3.70 N ATOM 206 CA THR A 12 19.332 8.822 -3.292 1.00 4.16 C ATOM 207 C THR A 12 19.370 9.180 -1.808 1.00 3.92 C ATOM 208 O THR A 12 20.245 8.721 -1.073 1.00 4.67 O ATOM 209 CB THR A 12 18.997 10.086 -4.108 1.00 5.12 C ATOM 210 OG1 THR A 12 18.943 9.768 -5.503 1.00 5.44 O ATOM 211 CG2 THR A 12 20.031 11.177 -3.873 1.00 5.83 C ATOM 0 H THR A 12 17.607 7.704 -2.881 1.00 3.70 H new ATOM 0 HA THR A 12 20.311 8.451 -3.597 1.00 4.16 H new ATOM 0 HB THR A 12 18.025 10.454 -3.779 1.00 5.12 H new ATOM 0 HG1 THR A 12 18.728 10.576 -6.015 1.00 5.44 H new ATOM 0 HG21 THR A 12 19.771 12.057 -4.460 1.00 5.83 H new ATOM 0 HG22 THR A 12 20.049 11.439 -2.815 1.00 5.83 H new ATOM 0 HG23 THR A 12 21.015 10.817 -4.175 1.00 5.83 H new ATOM 219 N ASP A 13 18.416 9.999 -1.376 1.00 3.22 N ATOM 220 CA ASP A 13 18.337 10.418 0.017 1.00 3.33 C ATOM 221 C ASP A 13 17.021 11.136 0.294 1.00 3.09 C ATOM 222 O ASP A 13 16.948 12.365 0.230 1.00 3.22 O ATOM 223 CB ASP A 13 19.512 11.333 0.370 1.00 3.75 C ATOM 224 CG ASP A 13 19.509 11.742 1.829 1.00 4.30 C ATOM 225 OD1 ASP A 13 18.873 12.765 2.156 1.00 4.78 O ATOM 226 OD2 ASP A 13 20.144 11.041 2.644 1.00 4.64 O ATOM 0 H ASP A 13 17.685 10.386 -1.973 1.00 3.22 H new ATOM 0 HA ASP A 13 18.384 9.524 0.639 1.00 3.33 H new ATOM 0 HB2 ASP A 13 20.448 10.823 0.141 1.00 3.75 H new ATOM 0 HB3 ASP A 13 19.474 12.225 -0.255 1.00 3.75 H new