USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 90 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 71:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -1.245 -7.795 12.597 1.00 25.00 N ATOM 30 CA LEU A 3 -0.508 -6.565 12.892 1.00 25.00 C ATOM 31 C LEU A 3 0.573 -6.786 13.929 1.00 25.00 C ATOM 32 O LEU A 3 1.620 -6.147 13.880 1.00 25.00 O ATOM 33 CB LEU A 3 -1.461 -5.468 13.390 1.00 25.00 C ATOM 34 CG LEU A 3 -2.648 -5.090 12.481 1.00 25.00 C ATOM 35 CD1 LEU A 3 -3.535 -4.078 13.202 1.00 25.00 C ATOM 36 CD2 LEU A 3 -2.190 -4.508 11.150 1.00 25.00 C ATOM 0 HA LEU A 3 -0.035 -6.251 11.961 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -1.862 -5.783 14.353 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -0.873 -4.567 13.568 1.00 25.00 H new ATOM 0 HG LEU A 3 -3.206 -6.002 12.267 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -4.375 -3.809 12.562 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -3.910 -4.516 14.127 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -2.954 -3.185 13.433 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -3.060 -4.257 10.544 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -1.601 -3.608 11.330 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -1.580 -5.242 10.623 1.00 25.00 H new ATOM 48 N LYS A 4 0.356 -7.722 14.838 1.00 25.00 N ATOM 49 CA LYS A 4 1.369 -8.042 15.845 1.00 25.00 C ATOM 50 C LYS A 4 2.597 -8.626 15.165 1.00 25.00 C ATOM 51 O LYS A 4 3.736 -8.330 15.529 1.00 25.00 O ATOM 52 CB LYS A 4 0.815 -9.033 16.874 1.00 25.00 C ATOM 53 CG LYS A 4 1.758 -9.265 18.056 1.00 25.00 C ATOM 54 CD LYS A 4 1.147 -10.214 19.074 1.00 25.00 C ATOM 55 CE LYS A 4 2.043 -10.339 20.300 1.00 25.00 C ATOM 56 NZ LYS A 4 1.394 -11.176 21.360 1.00 25.00 N ATOM 0 H LYS A 4 -0.501 -8.271 14.904 1.00 25.00 H new ATOM 0 HA LYS A 4 1.646 -7.126 16.368 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -0.140 -8.664 17.247 1.00 25.00 H new ATOM 0 HB3 LYS A 4 0.618 -9.986 16.382 1.00 25.00 H new ATOM 0 HG2 LYS A 4 2.702 -9.674 17.696 1.00 25.00 H new ATOM 0 HG3 LYS A 4 1.985 -8.312 18.535 1.00 25.00 H new ATOM 0 HD2 LYS A 4 0.163 -9.851 19.372 1.00 25.00 H new ATOM 0 HD3 LYS A 4 1.002 -11.195 18.622 1.00 25.00 H new ATOM 0 HE2 LYS A 4 2.996 -10.784 20.014 1.00 25.00 H new ATOM 0 HE3 LYS A 4 2.261 -9.348 20.698 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 2.026 -11.245 22.183 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 0.496 -10.737 21.648 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 1.209 -12.128 20.985 1.00 25.00 H new ATOM 70 N ARG A 5 2.371 -9.443 14.148 1.00 25.00 N ATOM 71 CA ARG A 5 3.476 -10.081 13.437 1.00 25.00 C ATOM 72 C ARG A 5 4.217 -9.078 12.595 1.00 25.00 C ATOM 73 O ARG A 5 5.435 -9.114 12.493 1.00 25.00 O ATOM 74 CB ARG A 5 2.975 -11.251 12.579 1.00 25.00 C ATOM 75 CG ARG A 5 2.146 -12.300 13.341 1.00 25.00 C ATOM 76 CD ARG A 5 2.939 -12.945 14.476 1.00 25.00 C ATOM 77 NE ARG A 5 2.149 -13.949 15.205 1.00 25.00 N ATOM 78 CZ ARG A 5 2.434 -14.410 16.420 1.00 25.00 C ATOM 79 NH1 ARG A 5 3.482 -14.006 17.092 1.00 25.00 N ATOM 80 NH2 ARG A 5 1.644 -15.282 16.973 1.00 25.00 N ATOM 0 H ARG A 5 1.443 -9.680 13.796 1.00 25.00 H new ATOM 0 HA ARG A 5 4.168 -10.481 14.178 1.00 25.00 H new ATOM 0 HB2 ARG A 5 2.371 -10.853 11.764 1.00 25.00 H new ATOM 0 HB3 ARG A 5 3.834 -11.746 12.127 1.00 25.00 H new ATOM 0 HG2 ARG A 5 1.251 -11.829 13.747 1.00 25.00 H new ATOM 0 HG3 ARG A 5 1.813 -13.072 12.647 1.00 25.00 H new ATOM 0 HD2 ARG A 5 3.835 -13.415 14.070 1.00 25.00 H new ATOM 0 HD3 ARG A 5 3.271 -12.173 15.170 1.00 25.00 H new ATOM 0 HE ARG A 5 1.319 -14.320 14.743 1.00 25.00 H new ATOM 0 HH11 ARG A 5 4.113 -13.315 16.686 1.00 25.00 H new ATOM 0 HH12 ARG A 5 3.668 -14.382 18.022 1.00 25.00 H new ATOM 0 HH21 ARG A 5 0.815 -15.606 16.476 1.00 25.00 H new ATOM 0 HH22 ARG A 5 1.854 -15.642 17.904 1.00 25.00 H new ATOM 94 N ILE A 6 3.479 -8.127 12.069 1.00 25.00 N ATOM 95 CA ILE A 6 4.068 -7.051 11.274 1.00 25.00 C ATOM 96 C ILE A 6 4.912 -6.153 12.177 1.00 25.00 C ATOM 97 O ILE A 6 6.030 -5.792 11.824 1.00 25.00 O ATOM 98 CB ILE A 6 2.967 -6.228 10.553 1.00 25.00 C ATOM 99 CG1 ILE A 6 2.296 -7.095 9.471 1.00 25.00 C ATOM 100 CG2 ILE A 6 3.570 -4.954 9.911 1.00 25.00 C ATOM 101 CD1 ILE A 6 0.954 -6.558 8.961 1.00 25.00 C ATOM 0 H ILE A 6 2.466 -8.069 12.173 1.00 25.00 H new ATOM 0 HA ILE A 6 4.708 -7.488 10.507 1.00 25.00 H new ATOM 0 HB ILE A 6 2.221 -5.924 11.287 1.00 25.00 H new ATOM 0 HG12 ILE A 6 2.978 -7.190 8.626 1.00 25.00 H new ATOM 0 HG13 ILE A 6 2.142 -8.097 9.871 1.00 25.00 H new ATOM 0 HG21 ILE A 6 2.782 -4.391 9.411 1.00 25.00 H new ATOM 0 HG22 ILE A 6 4.022 -4.335 10.686 1.00 25.00 H new ATOM 0 HG23 ILE A 6 4.331 -5.238 9.184 1.00 25.00 H new ATOM 0 HD11 ILE A 6 0.557 -7.233 8.203 1.00 25.00 H new ATOM 0 HD12 ILE A 6 0.250 -6.490 9.791 1.00 25.00 H new ATOM 0 HD13 ILE A 6 1.099 -5.569 8.526 1.00 25.00 H new ATOM 113 N LYS A 7 4.423 -5.847 13.370 1.00 25.00 N ATOM 114 CA LYS A 7 5.176 -5.055 14.321 1.00 25.00 C ATOM 115 C LYS A 7 6.485 -5.719 14.697 1.00 25.00 C ATOM 116 O LYS A 7 7.501 -5.063 14.922 1.00 25.00 O ATOM 117 CB LYS A 7 4.323 -4.853 15.565 1.00 25.00 C ATOM 118 CG LYS A 7 4.665 -3.608 16.265 1.00 25.00 C ATOM 119 CD LYS A 7 3.920 -3.483 17.577 1.00 25.00 C ATOM 120 CE LYS A 7 4.343 -2.220 18.308 1.00 25.00 C ATOM 121 NZ LYS A 7 3.649 -2.110 19.623 1.00 25.00 N ATOM 0 H LYS A 7 3.503 -6.139 13.700 1.00 25.00 H new ATOM 0 HA LYS A 7 5.419 -4.097 13.861 1.00 25.00 H new ATOM 0 HB2 LYS A 7 3.270 -4.835 15.284 1.00 25.00 H new ATOM 0 HB3 LYS A 7 4.458 -5.698 16.240 1.00 25.00 H new ATOM 0 HG2 LYS A 7 5.739 -3.578 16.451 1.00 25.00 H new ATOM 0 HG3 LYS A 7 4.428 -2.755 15.629 1.00 25.00 H new ATOM 0 HD2 LYS A 7 2.846 -3.461 17.392 1.00 25.00 H new ATOM 0 HD3 LYS A 7 4.119 -4.355 18.200 1.00 25.00 H new ATOM 0 HE2 LYS A 7 5.422 -2.228 18.461 1.00 25.00 H new ATOM 0 HE3 LYS A 7 4.114 -1.347 17.697 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 3.953 -1.240 20.104 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 2.621 -2.080 19.471 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 3.888 -2.933 20.212 1.00 25.00 H new ATOM 135 N THR A 8 6.457 -7.034 14.738 1.00 25.00 N ATOM 136 CA THR A 8 7.630 -7.817 15.082 1.00 25.00 C ATOM 137 C THR A 8 8.625 -7.841 13.938 1.00 25.00 C ATOM 138 O THR A 8 9.837 -7.747 14.132 1.00 25.00 O ATOM 139 CB THR A 8 7.239 -9.251 15.493 1.00 25.00 C ATOM 140 OG1 THR A 8 6.195 -9.196 16.476 1.00 25.00 O ATOM 141 CG2 THR A 8 8.410 -9.986 16.109 1.00 25.00 C ATOM 0 H THR A 8 5.626 -7.590 14.535 1.00 25.00 H new ATOM 0 HA THR A 8 8.108 -7.338 15.937 1.00 25.00 H new ATOM 0 HB THR A 8 6.913 -9.776 14.595 1.00 25.00 H new ATOM 0 HG1 THR A 8 5.363 -8.895 16.054 1.00 25.00 H new ATOM 0 HG21 THR A 8 8.101 -10.994 16.388 1.00 25.00 H new ATOM 0 HG22 THR A 8 9.225 -10.043 15.387 1.00 25.00 H new ATOM 0 HG23 THR A 8 8.749 -9.452 16.997 1.00 25.00 H new ATOM 149 N LEU A 9 8.090 -7.898 12.737 1.00 25.00 N ATOM 150 CA LEU A 9 8.891 -7.875 11.523 1.00 25.00 C ATOM 151 C LEU A 9 9.628 -6.537 11.424 1.00 25.00 C ATOM 152 O LEU A 9 10.811 -6.486 11.076 1.00 25.00 O ATOM 153 CB LEU A 9 8.002 -8.094 10.288 1.00 25.00 C ATOM 154 CG LEU A 9 8.722 -8.279 8.938 1.00 25.00 C ATOM 155 CD1 LEU A 9 9.612 -9.520 8.928 1.00 25.00 C ATOM 156 CD2 LEU A 9 7.696 -8.380 7.807 1.00 25.00 C ATOM 0 H LEU A 9 7.086 -7.962 12.570 1.00 25.00 H new ATOM 0 HA LEU A 9 9.622 -8.683 11.561 1.00 25.00 H new ATOM 0 HB2 LEU A 9 7.383 -8.973 10.466 1.00 25.00 H new ATOM 0 HB3 LEU A 9 7.328 -7.242 10.199 1.00 25.00 H new ATOM 0 HG LEU A 9 9.359 -7.408 8.788 1.00 25.00 H new ATOM 0 HD11 LEU A 9 10.099 -9.610 7.957 1.00 25.00 H new ATOM 0 HD12 LEU A 9 10.369 -9.431 9.707 1.00 25.00 H new ATOM 0 HD13 LEU A 9 9.004 -10.405 9.112 1.00 25.00 H new ATOM 0 HD21 LEU A 9 8.214 -8.511 6.857 1.00 25.00 H new ATOM 0 HD22 LEU A 9 7.042 -9.234 7.984 1.00 25.00 H new ATOM 0 HD23 LEU A 9 7.101 -7.468 7.773 1.00 25.00 H new ATOM 168 N LEU A 10 8.924 -5.463 11.758 1.00 25.00 N ATOM 169 CA LEU A 10 9.470 -4.124 11.764 1.00 25.00 C ATOM 170 C LEU A 10 10.565 -3.940 12.813 1.00 25.00 C ATOM 171 O LEU A 10 11.589 -3.303 12.576 1.00 25.00 O ATOM 172 CB LEU A 10 8.353 -3.102 12.011 1.00 25.00 C ATOM 173 CG LEU A 10 7.430 -2.835 10.811 1.00 25.00 C ATOM 174 CD1 LEU A 10 6.179 -2.096 11.278 1.00 25.00 C ATOM 175 CD2 LEU A 10 8.146 -2.011 9.735 1.00 25.00 C ATOM 0 H LEU A 10 7.943 -5.505 12.036 1.00 25.00 H new ATOM 0 HA LEU A 10 9.921 -3.962 10.785 1.00 25.00 H new ATOM 0 HB2 LEU A 10 7.745 -3.448 12.846 1.00 25.00 H new ATOM 0 HB3 LEU A 10 8.807 -2.159 12.316 1.00 25.00 H new ATOM 0 HG LEU A 10 7.150 -3.794 10.376 1.00 25.00 H new ATOM 0 HD11 LEU A 10 5.527 -1.909 10.425 1.00 25.00 H new ATOM 0 HD12 LEU A 10 5.650 -2.704 12.012 1.00 25.00 H new ATOM 0 HD13 LEU A 10 6.465 -1.147 11.731 1.00 25.00 H new ATOM 0 HD21 LEU A 10 7.469 -1.838 8.899 1.00 25.00 H new ATOM 0 HD22 LEU A 10 8.456 -1.054 10.155 1.00 25.00 H new ATOM 0 HD23 LEU A 10 9.024 -2.554 9.385 1.00 25.00 H new