USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=1 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 Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 -0.488 5.713 10.518 1.00 0.00 N ATOM 36 CA LYS A 3 -0.382 6.164 9.134 1.00 0.00 C ATOM 37 C LYS A 3 0.392 5.169 8.283 1.00 0.00 C ATOM 38 O LYS A 3 0.718 5.458 7.132 1.00 0.00 O ATOM 39 CB LYS A 3 0.283 7.540 9.071 1.00 0.00 C ATOM 40 CG LYS A 3 1.664 7.577 9.706 1.00 0.00 C ATOM 41 CD LYS A 3 1.889 8.866 10.480 1.00 0.00 C ATOM 42 CE LYS A 3 2.771 9.834 9.707 1.00 0.00 C ATOM 43 NZ LYS A 3 1.970 10.868 8.996 1.00 0.00 N ATOM 0 HA LYS A 3 -1.392 6.238 8.731 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.363 7.848 8.029 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.357 8.267 9.570 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.780 6.725 10.376 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.424 7.480 8.931 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.929 9.337 10.692 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.351 8.639 11.441 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.465 10.320 10.393 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.372 9.281 8.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.608 11.508 8.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.326 10.406 8.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.416 11.413 9.687 1.00 0.00 H new ATOM 57 N VAL A 4 0.642 3.973 8.820 1.00 0.00 N ATOM 58 CA VAL A 4 1.323 2.943 8.046 1.00 0.00 C ATOM 59 C VAL A 4 0.526 2.687 6.773 1.00 0.00 C ATOM 60 O VAL A 4 1.032 2.145 5.790 1.00 0.00 O ATOM 61 CB VAL A 4 1.475 1.629 8.838 1.00 0.00 C ATOM 62 CG1 VAL A 4 0.114 1.095 9.258 1.00 0.00 C ATOM 63 CG2 VAL A 4 2.234 0.594 8.020 1.00 0.00 C ATOM 0 H VAL A 4 0.387 3.700 9.769 1.00 0.00 H new ATOM 0 HA VAL A 4 2.327 3.296 7.810 1.00 0.00 H new ATOM 0 HB VAL A 4 2.051 1.837 9.740 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.243 0.167 9.816 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.387 1.830 9.888 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.491 0.904 8.372 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.331 -0.326 8.597 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.690 0.389 7.098 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.226 0.977 7.779 1.00 0.00 H new ATOM 73 N SER A 5 -0.732 3.127 6.815 1.00 0.00 N ATOM 74 CA SER A 5 -1.659 3.020 5.705 1.00 0.00 C ATOM 75 C SER A 5 -0.976 3.321 4.383 1.00 0.00 C ATOM 76 O SER A 5 -1.325 2.763 3.345 1.00 0.00 O ATOM 77 CB SER A 5 -2.805 4.004 5.930 1.00 0.00 C ATOM 78 OG SER A 5 -3.907 3.717 5.087 1.00 0.00 O ATOM 0 H SER A 5 -1.135 3.574 7.638 1.00 0.00 H new ATOM 0 HA SER A 5 -2.037 1.999 5.658 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.122 3.963 6.972 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.456 5.020 5.742 1.00 0.00 H new ATOM 0 HG SER A 5 -4.625 4.363 5.255 1.00 0.00 H new ATOM 84 N LYS A 6 0.003 4.204 4.439 1.00 0.00 N ATOM 85 CA LYS A 6 0.756 4.586 3.253 1.00 0.00 C ATOM 86 C LYS A 6 1.475 3.374 2.683 1.00 0.00 C ATOM 87 O LYS A 6 1.334 3.057 1.502 1.00 0.00 O ATOM 88 CB LYS A 6 1.759 5.694 3.585 1.00 0.00 C ATOM 89 CG LYS A 6 1.776 6.823 2.568 1.00 0.00 C ATOM 90 CD LYS A 6 2.633 7.986 3.041 1.00 0.00 C ATOM 91 CE LYS A 6 1.997 9.322 2.695 1.00 0.00 C ATOM 92 NZ LYS A 6 2.928 10.459 2.935 1.00 0.00 N ATOM 0 H LYS A 6 0.298 4.673 5.295 1.00 0.00 H new ATOM 0 HA LYS A 6 0.061 4.968 2.506 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.523 6.104 4.567 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.757 5.261 3.652 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.158 6.452 1.617 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.758 7.169 2.390 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.777 7.919 4.119 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.620 7.922 2.583 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.691 9.318 1.649 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.095 9.460 3.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.456 11.352 2.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.201 10.479 3.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.778 10.342 2.348 1.00 0.00 H new ATOM 106 N ARG A 7 2.224 2.680 3.534 1.00 0.00 N ATOM 107 CA ARG A 7 2.932 1.485 3.104 1.00 0.00 C ATOM 108 C ARG A 7 1.921 0.435 2.670 1.00 0.00 C ATOM 109 O ARG A 7 2.135 -0.293 1.702 1.00 0.00 O ATOM 110 CB ARG A 7 3.810 0.939 4.230 1.00 0.00 C ATOM 111 CG ARG A 7 5.288 0.887 3.877 1.00 0.00 C ATOM 112 CD ARG A 7 5.580 -0.210 2.866 1.00 0.00 C ATOM 113 NE ARG A 7 6.895 -0.813 3.076 1.00 0.00 N ATOM 114 CZ ARG A 7 8.037 -0.265 2.664 1.00 0.00 C ATOM 115 NH1 ARG A 7 8.031 0.896 2.020 1.00 0.00 N ATOM 116 NH2 ARG A 7 9.188 -0.880 2.897 1.00 0.00 N ATOM 0 H ARG A 7 2.354 2.923 4.516 1.00 0.00 H new ATOM 0 HA ARG A 7 3.580 1.738 2.265 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.678 1.560 5.116 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.471 -0.064 4.490 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.601 1.849 3.472 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.873 0.716 4.780 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.812 -0.981 2.936 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.527 0.202 1.858 1.00 0.00 H new ATOM 0 HE ARG A 7 6.941 -1.706 3.567 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.148 1.374 1.838 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.909 1.310 1.707 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.199 -1.772 3.391 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.063 -0.461 2.582 1.00 0.00 H new ATOM 130 N LEU A 8 0.802 0.385 3.388 1.00 0.00 N ATOM 131 CA LEU A 8 -0.263 -0.552 3.071 1.00 0.00 C ATOM 132 C LEU A 8 -0.852 -0.206 1.713 1.00 0.00 C ATOM 133 O LEU A 8 -1.086 -1.085 0.883 1.00 0.00 O ATOM 134 CB LEU A 8 -1.352 -0.514 4.144 1.00 0.00 C ATOM 135 CG LEU A 8 -1.109 -1.427 5.347 1.00 0.00 C ATOM 136 CD1 LEU A 8 -2.111 -1.132 6.453 1.00 0.00 C ATOM 137 CD2 LEU A 8 -1.187 -2.888 4.931 1.00 0.00 C ATOM 0 H LEU A 8 0.613 0.983 4.192 1.00 0.00 H new ATOM 0 HA LEU A 8 0.149 -1.561 3.041 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.454 0.511 4.500 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.302 -0.788 3.685 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.108 -1.231 5.731 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.922 -1.791 7.300 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.007 -0.094 6.770 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.122 -1.299 6.082 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.012 -3.523 5.799 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.175 -3.097 4.522 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.430 -3.092 4.174 1.00 0.00 H new ATOM 149 N GLU A 9 -1.074 1.087 1.485 1.00 0.00 N ATOM 150 CA GLU A 9 -1.616 1.549 0.216 1.00 0.00 C ATOM 151 C GLU A 9 -0.662 1.196 -0.920 1.00 0.00 C ATOM 152 O GLU A 9 -1.083 1.015 -2.063 1.00 0.00 O ATOM 153 CB GLU A 9 -1.856 3.060 0.253 1.00 0.00 C ATOM 154 CG GLU A 9 -3.116 3.494 -0.478 1.00 0.00 C ATOM 155 CD GLU A 9 -2.895 3.673 -1.968 1.00 0.00 C ATOM 156 OE1 GLU A 9 -2.852 2.653 -2.688 1.00 0.00 O ATOM 157 OE2 GLU A 9 -2.765 4.832 -2.414 1.00 0.00 O ATOM 0 H GLU A 9 -0.887 1.828 2.161 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.571 1.052 0.044 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.919 3.384 1.292 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.997 3.567 -0.188 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.898 2.752 -0.317 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.474 4.432 -0.052 1.00 0.00 H new ATOM 164 N LYS A 10 0.626 1.089 -0.596 1.00 0.00 N ATOM 165 CA LYS A 10 1.632 0.743 -1.590 1.00 0.00 C ATOM 166 C LYS A 10 1.472 -0.711 -2.017 1.00 0.00 C ATOM 167 O LYS A 10 1.653 -1.051 -3.186 1.00 0.00 O ATOM 168 CB LYS A 10 3.038 0.976 -1.029 1.00 0.00 C ATOM 169 CG LYS A 10 3.644 2.308 -1.441 1.00 0.00 C ATOM 170 CD LYS A 10 3.697 2.453 -2.953 1.00 0.00 C ATOM 171 CE LYS A 10 4.940 3.207 -3.400 1.00 0.00 C ATOM 172 NZ LYS A 10 5.851 2.348 -4.206 1.00 0.00 N ATOM 0 H LYS A 10 0.993 1.237 0.344 1.00 0.00 H new ATOM 0 HA LYS A 10 1.494 1.383 -2.462 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.999 0.925 0.059 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.692 0.170 -1.363 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.057 3.123 -1.017 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.650 2.393 -1.031 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.684 1.466 -3.414 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.807 2.979 -3.300 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.645 4.076 -3.988 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.472 3.580 -2.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.686 2.899 -4.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.153 1.532 -3.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.352 2.012 -5.054 1.00 0.00 H new ATOM 186 N LEU A 11 1.124 -1.563 -1.057 1.00 0.00 N ATOM 187 CA LEU A 11 0.929 -2.982 -1.325 1.00 0.00 C ATOM 188 C LEU A 11 -0.328 -3.208 -2.158 1.00 0.00 C ATOM 189 O LEU A 11 -0.345 -4.048 -3.057 1.00 0.00 O ATOM 190 CB LEU A 11 0.834 -3.763 -0.011 1.00 0.00 C ATOM 191 CG LEU A 11 2.164 -4.294 0.525 1.00 0.00 C ATOM 192 CD1 LEU A 11 3.097 -3.144 0.874 1.00 0.00 C ATOM 193 CD2 LEU A 11 1.932 -5.182 1.739 1.00 0.00 C ATOM 0 H LEU A 11 0.971 -1.294 -0.085 1.00 0.00 H new ATOM 0 HA LEU A 11 1.788 -3.342 -1.891 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.387 -3.118 0.745 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.156 -4.604 -0.154 1.00 0.00 H new ATOM 0 HG LEU A 11 2.635 -4.893 -0.254 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.038 -3.541 1.254 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.289 -2.547 -0.018 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.634 -2.518 1.637 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.889 -5.551 2.108 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.439 -4.606 2.522 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.302 -6.025 1.458 1.00 0.00 H new