USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 94 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 1 ILE N :NH3+ -108:sc= -2.36! (180deg=-0.92) USER MOD Set 1.2: A 4 ASN : amide:sc= -0.51 K(o=-2.9,f=-0.58) USER MOD Single : A 6 LYS NZ :NH3+ -109:sc= -1.3 (180deg=-3.53!) USER MOD Single : A 8 SER OG : rot -88:sc= 1.69 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.760 6.854 -3.398 1.00 0.00 N ATOM 2 CA ILE A 1 2.918 6.049 -2.923 1.00 0.00 C ATOM 3 C ILE A 1 2.418 4.980 -1.941 1.00 0.00 C ATOM 4 O ILE A 1 1.728 4.046 -2.312 1.00 0.00 O ATOM 5 CB ILE A 1 3.930 6.972 -2.222 1.00 0.00 C ATOM 6 CG1 ILE A 1 3.175 8.005 -1.378 1.00 0.00 C ATOM 7 CG2 ILE A 1 4.792 7.696 -3.270 1.00 0.00 C ATOM 8 CD1 ILE A 1 4.175 8.879 -0.627 1.00 0.00 C ATOM 0 H1 ILE A 1 1.554 6.614 -4.389 1.00 0.00 H new ATOM 0 H2 ILE A 1 0.928 6.645 -2.811 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.988 7.866 -3.327 1.00 0.00 H new ATOM 0 HA ILE A 1 3.405 5.564 -3.769 1.00 0.00 H new ATOM 0 HB ILE A 1 4.577 6.375 -1.579 1.00 0.00 H new ATOM 0 HG12 ILE A 1 2.545 8.623 -2.018 1.00 0.00 H new ATOM 0 HG13 ILE A 1 2.515 7.501 -0.672 1.00 0.00 H new ATOM 0 HG21 ILE A 1 5.506 8.348 -2.766 1.00 0.00 H new ATOM 0 HG22 ILE A 1 5.331 6.961 -3.869 1.00 0.00 H new ATOM 0 HG23 ILE A 1 4.151 8.293 -3.919 1.00 0.00 H new ATOM 0 HD11 ILE A 1 3.638 9.613 -0.027 1.00 0.00 H new ATOM 0 HD12 ILE A 1 4.786 8.255 0.025 1.00 0.00 H new ATOM 0 HD13 ILE A 1 4.817 9.394 -1.342 1.00 0.00 H new ATOM 22 N ARG A 2 2.750 5.117 -0.684 1.00 0.00 N ATOM 23 CA ARG A 2 2.279 4.125 0.315 1.00 0.00 C ATOM 24 C ARG A 2 0.762 4.003 0.197 1.00 0.00 C ATOM 25 O ARG A 2 0.165 3.048 0.653 1.00 0.00 O ATOM 26 CB ARG A 2 2.647 4.598 1.724 1.00 0.00 C ATOM 27 CG ARG A 2 4.162 4.799 1.821 1.00 0.00 C ATOM 28 CD ARG A 2 4.490 5.623 3.068 1.00 0.00 C ATOM 29 NE ARG A 2 4.141 7.050 2.824 1.00 0.00 N ATOM 30 CZ ARG A 2 4.035 7.877 3.828 1.00 0.00 C ATOM 31 NH1 ARG A 2 4.217 7.448 5.047 1.00 0.00 N ATOM 32 NH2 ARG A 2 3.740 9.129 3.612 1.00 0.00 N ATOM 0 H ARG A 2 3.325 5.872 -0.311 1.00 0.00 H new ATOM 0 HA ARG A 2 2.749 3.159 0.132 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.131 5.531 1.951 1.00 0.00 H new ATOM 0 HB3 ARG A 2 2.320 3.865 2.461 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.665 3.833 1.868 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.530 5.307 0.930 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.934 5.243 3.925 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.549 5.532 3.309 1.00 0.00 H new ATOM 0 HE ARG A 2 3.985 7.381 1.872 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.442 6.467 5.214 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.134 8.093 5.832 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.592 9.461 2.659 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.657 9.776 4.396 1.00 0.00 H new ATOM 46 N GLU A 3 0.134 4.965 -0.430 1.00 0.00 N ATOM 47 CA GLU A 3 -1.345 4.903 -0.596 1.00 0.00 C ATOM 48 C GLU A 3 -1.660 3.944 -1.744 1.00 0.00 C ATOM 49 O GLU A 3 -2.666 3.262 -1.735 1.00 0.00 O ATOM 50 CB GLU A 3 -1.904 6.297 -0.897 1.00 0.00 C ATOM 51 CG GLU A 3 -3.433 6.263 -0.839 1.00 0.00 C ATOM 52 CD GLU A 3 -3.995 7.569 -1.407 1.00 0.00 C ATOM 53 OE1 GLU A 3 -3.299 8.202 -2.184 1.00 0.00 O ATOM 54 OE2 GLU A 3 -5.111 7.913 -1.056 1.00 0.00 O ATOM 0 H GLU A 3 0.582 5.788 -0.832 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.809 4.546 0.324 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.519 7.017 -0.175 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.575 6.626 -1.883 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.810 5.414 -1.409 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.766 6.129 0.190 1.00 0.00 H new ATOM 61 N ASN A 4 -0.793 3.849 -2.714 1.00 0.00 N ATOM 62 CA ASN A 4 -1.046 2.890 -3.821 1.00 0.00 C ATOM 63 C ASN A 4 -1.030 1.489 -3.209 1.00 0.00 C ATOM 64 O ASN A 4 -1.867 0.654 -3.502 1.00 0.00 O ATOM 65 CB ASN A 4 0.056 3.020 -4.890 1.00 0.00 C ATOM 66 CG ASN A 4 -0.339 4.083 -5.920 1.00 0.00 C ATOM 67 OD1 ASN A 4 -0.763 3.760 -7.011 1.00 0.00 O ATOM 68 ND2 ASN A 4 -0.213 5.345 -5.615 1.00 0.00 N ATOM 0 H ASN A 4 0.070 4.388 -2.787 1.00 0.00 H new ATOM 0 HA ASN A 4 -2.003 3.089 -4.303 1.00 0.00 H new ATOM 0 HB2 ASN A 4 1.001 3.291 -4.419 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.210 2.061 -5.385 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.471 6.062 -6.293 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.143 5.615 -4.698 1.00 0.00 H new ATOM 75 N LEU A 5 -0.093 1.237 -2.335 1.00 0.00 N ATOM 76 CA LEU A 5 -0.039 -0.096 -1.676 1.00 0.00 C ATOM 77 C LEU A 5 -1.303 -0.266 -0.832 1.00 0.00 C ATOM 78 O LEU A 5 -1.912 -1.320 -0.800 1.00 0.00 O ATOM 79 CB LEU A 5 1.195 -0.180 -0.771 1.00 0.00 C ATOM 80 CG LEU A 5 2.471 0.044 -1.594 1.00 0.00 C ATOM 81 CD1 LEU A 5 3.671 0.126 -0.647 1.00 0.00 C ATOM 82 CD2 LEU A 5 2.675 -1.119 -2.582 1.00 0.00 C ATOM 0 H LEU A 5 0.633 1.894 -2.051 1.00 0.00 H new ATOM 0 HA LEU A 5 0.023 -0.882 -2.429 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.127 0.568 0.019 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.233 -1.155 -0.285 1.00 0.00 H new ATOM 0 HG LEU A 5 2.378 0.973 -2.156 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.581 0.285 -1.226 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.532 0.956 0.046 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.756 -0.805 -0.086 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.583 -0.950 -3.161 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.766 -2.054 -2.029 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.821 -1.178 -3.256 1.00 0.00 H new ATOM 94 N LYS A 6 -1.711 0.777 -0.159 1.00 0.00 N ATOM 95 CA LYS A 6 -2.942 0.695 0.669 1.00 0.00 C ATOM 96 C LYS A 6 -4.080 0.152 -0.191 1.00 0.00 C ATOM 97 O LYS A 6 -4.924 -0.592 0.264 1.00 0.00 O ATOM 98 CB LYS A 6 -3.315 2.094 1.167 1.00 0.00 C ATOM 99 CG LYS A 6 -4.457 1.983 2.181 1.00 0.00 C ATOM 100 CD LYS A 6 -4.770 3.367 2.775 1.00 0.00 C ATOM 101 CE LYS A 6 -3.645 3.824 3.723 1.00 0.00 C ATOM 102 NZ LYS A 6 -2.597 4.542 2.945 1.00 0.00 N ATOM 0 H LYS A 6 -1.242 1.683 -0.149 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.770 0.038 1.521 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.450 2.571 1.627 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.617 2.722 0.329 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.345 1.576 1.698 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.182 1.291 2.977 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.892 4.093 1.971 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.715 3.330 3.317 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.050 4.477 4.496 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.210 2.962 4.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.741 3.954 2.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.947 4.733 1.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.370 5.441 3.416 1.00 0.00 H new ATOM 116 N ASP A 7 -4.095 0.519 -1.448 1.00 0.00 N ATOM 117 CA ASP A 7 -5.163 0.027 -2.359 1.00 0.00 C ATOM 118 C ASP A 7 -4.989 -1.474 -2.539 1.00 0.00 C ATOM 119 O ASP A 7 -5.934 -2.232 -2.453 1.00 0.00 O ATOM 120 CB ASP A 7 -5.053 0.727 -3.714 1.00 0.00 C ATOM 121 CG ASP A 7 -5.125 2.243 -3.512 1.00 0.00 C ATOM 122 OD1 ASP A 7 -5.435 2.657 -2.407 1.00 0.00 O ATOM 123 OD2 ASP A 7 -4.869 2.961 -4.464 1.00 0.00 O ATOM 0 H ASP A 7 -3.410 1.140 -1.880 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.144 0.242 -1.934 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.115 0.458 -4.199 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.858 0.398 -4.372 1.00 0.00 H new ATOM 128 N SER A 8 -3.785 -1.920 -2.766 1.00 0.00 N ATOM 129 CA SER A 8 -3.565 -3.380 -2.923 1.00 0.00 C ATOM 130 C SER A 8 -4.212 -4.107 -1.743 1.00 0.00 C ATOM 131 O SER A 8 -4.691 -5.217 -1.872 1.00 0.00 O ATOM 132 CB SER A 8 -2.065 -3.673 -2.944 1.00 0.00 C ATOM 133 OG SER A 8 -1.566 -3.673 -1.613 1.00 0.00 O ATOM 0 H SER A 8 -2.951 -1.339 -2.849 1.00 0.00 H new ATOM 0 HA SER A 8 -4.009 -3.722 -3.858 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.878 -4.638 -3.414 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.545 -2.923 -3.539 1.00 0.00 H new ATOM 0 HG SER A 8 -1.308 -2.762 -1.360 1.00 0.00 H new ATOM 139 N GLY A 9 -4.237 -3.488 -0.594 1.00 0.00 N ATOM 140 CA GLY A 9 -4.863 -4.146 0.589 1.00 0.00 C ATOM 141 C GLY A 9 -3.898 -5.174 1.176 1.00 0.00 C ATOM 142 O GLY A 9 -4.174 -5.794 2.183 1.00 0.00 O ATOM 0 H GLY A 9 -3.853 -2.559 -0.423 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.116 -3.399 1.341 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.794 -4.632 0.297 1.00 0.00 H new ATOM 146 N LEU A 10 -2.758 -5.345 0.566 1.00 0.00 N ATOM 147 CA LEU A 10 -1.760 -6.316 1.101 1.00 0.00 C ATOM 148 C LEU A 10 -0.870 -5.584 2.107 1.00 0.00 C ATOM 149 O LEU A 10 0.130 -6.101 2.565 1.00 0.00 O ATOM 150 CB LEU A 10 -0.902 -6.861 -0.048 1.00 0.00 C ATOM 151 CG LEU A 10 -1.785 -7.160 -1.262 1.00 0.00 C ATOM 152 CD1 LEU A 10 -0.915 -7.689 -2.402 1.00 0.00 C ATOM 153 CD2 LEU A 10 -2.827 -8.213 -0.885 1.00 0.00 C ATOM 0 H LEU A 10 -2.473 -4.854 -0.281 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.268 -7.150 1.586 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.134 -6.135 -0.316 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.387 -7.767 0.270 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.289 -6.248 -1.581 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.541 -7.903 -3.268 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.170 -6.940 -2.669 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.413 -8.602 -2.083 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.457 -8.427 -1.748 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.323 -9.126 -0.568 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.445 -7.838 -0.069 1.00 0.00 H new ATOM 165 N PHE A 11 -1.231 -4.372 2.442 1.00 0.00 N ATOM 166 CA PHE A 11 -0.421 -3.569 3.406 1.00 0.00 C ATOM 167 C PHE A 11 -1.361 -2.832 4.363 1.00 0.00 C ATOM 168 O PHE A 11 -1.372 -3.178 5.533 1.00 0.00 O ATOM 169 CB PHE A 11 0.408 -2.548 2.623 1.00 0.00 C ATOM 170 CG PHE A 11 1.544 -3.246 1.919 1.00 0.00 C ATOM 171 CD1 PHE A 11 2.760 -3.451 2.583 1.00 0.00 C ATOM 172 CD2 PHE A 11 1.383 -3.688 0.601 1.00 0.00 C ATOM 173 CE1 PHE A 11 3.814 -4.100 1.927 1.00 0.00 C ATOM 174 CE2 PHE A 11 2.435 -4.337 -0.055 1.00 0.00 C ATOM 175 CZ PHE A 11 3.651 -4.543 0.608 1.00 0.00 C ATOM 176 OXT PHE A 11 -2.055 -1.938 3.908 1.00 0.00 O ATOM 0 H PHE A 11 -2.061 -3.900 2.085 1.00 0.00 H new ATOM 0 HA PHE A 11 0.238 -4.224 3.976 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.222 -2.035 1.896 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.799 -1.788 3.299 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.885 -3.109 3.600 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.445 -3.528 0.089 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.752 -4.259 2.438 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.309 -4.679 -1.072 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.464 -5.044 0.102 1.00 0.00 H new TER 186 PHE A 11