USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 136 hydrogens (2 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 1 ALA N :NH3+ -169:sc= -2.02! (180deg=-2.48!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 175:sc= -6.68! USER MOD Single : A 8 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.018) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.418 3.529 4.433 1.00 0.00 N ATOM 2 CA ALA A 1 -0.697 2.449 3.442 1.00 0.00 C ATOM 3 C ALA A 1 -1.941 2.764 2.607 1.00 0.00 C ATOM 4 O ALA A 1 -2.997 2.213 2.852 1.00 0.00 O ATOM 5 CB ALA A 1 -0.938 1.201 4.293 1.00 0.00 C ATOM 0 H1 ALA A 1 0.523 3.382 4.851 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.445 4.453 3.956 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.137 3.506 5.184 1.00 0.00 H new ATOM 0 HA ALA A 1 0.124 2.330 2.735 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.152 0.353 3.643 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.049 0.988 4.886 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.785 1.372 4.957 1.00 0.00 H new ATOM 13 N LEU A 2 -1.849 3.613 1.601 1.00 0.00 N ATOM 14 CA LEU A 2 -3.069 3.876 0.778 1.00 0.00 C ATOM 15 C LEU A 2 -2.777 4.375 -0.618 1.00 0.00 C ATOM 16 O LEU A 2 -3.687 4.707 -1.344 1.00 0.00 O ATOM 17 CB LEU A 2 -3.952 4.880 1.521 1.00 0.00 C ATOM 18 CG LEU A 2 -3.200 5.735 2.561 1.00 0.00 C ATOM 19 CD1 LEU A 2 -3.087 4.982 3.882 1.00 0.00 C ATOM 20 CD2 LEU A 2 -1.805 6.125 2.052 1.00 0.00 C ATOM 0 H LEU A 2 -1.007 4.118 1.325 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.578 2.921 0.646 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -4.421 5.542 0.793 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -4.754 4.339 2.023 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.770 6.650 2.722 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -2.554 5.597 4.607 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.085 4.758 4.260 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -2.541 4.052 3.725 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.298 6.727 2.806 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -1.224 5.224 1.857 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.901 6.701 1.132 1.00 0.00 H new ATOM 32 N TRP A 3 -1.553 4.366 -1.010 1.00 0.00 N ATOM 33 CA TRP A 3 -1.178 4.790 -2.388 1.00 0.00 C ATOM 34 C TRP A 3 0.322 5.040 -2.419 1.00 0.00 C ATOM 35 O TRP A 3 0.978 4.920 -3.434 1.00 0.00 O ATOM 36 CB TRP A 3 -1.945 6.074 -2.661 1.00 0.00 C ATOM 37 CG TRP A 3 -1.397 7.138 -1.772 1.00 0.00 C ATOM 38 CD1 TRP A 3 -0.184 7.721 -1.909 1.00 0.00 C ATOM 39 CD2 TRP A 3 -2.005 7.727 -0.596 1.00 0.00 C ATOM 40 NE1 TRP A 3 0.003 8.606 -0.869 1.00 0.00 N ATOM 41 CE2 TRP A 3 -1.094 8.647 -0.034 1.00 0.00 C ATOM 42 CE3 TRP A 3 -3.243 7.547 0.036 1.00 0.00 C ATOM 43 CZ2 TRP A 3 -1.396 9.356 1.120 1.00 0.00 C ATOM 44 CZ3 TRP A 3 -3.557 8.268 1.197 1.00 0.00 C ATOM 45 CH2 TRP A 3 -2.632 9.167 1.742 1.00 0.00 C ATOM 0 H TRP A 3 -0.768 4.077 -0.427 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.417 4.038 -3.140 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.844 6.363 -3.707 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.009 5.930 -2.471 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.522 7.525 -2.703 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.848 9.162 -0.734 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.959 6.849 -0.373 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -0.680 10.050 1.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.517 8.129 1.673 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.874 9.713 2.642 1.00 0.00 H new ATOM 56 N LYS A 4 0.854 5.359 -1.279 1.00 0.00 N ATOM 57 CA LYS A 4 2.324 5.584 -1.140 1.00 0.00 C ATOM 58 C LYS A 4 2.928 4.356 -0.450 1.00 0.00 C ATOM 59 O LYS A 4 4.115 4.275 -0.203 1.00 0.00 O ATOM 60 CB LYS A 4 2.467 6.820 -0.239 1.00 0.00 C ATOM 61 CG LYS A 4 1.484 6.714 0.936 1.00 0.00 C ATOM 62 CD LYS A 4 2.170 7.068 2.248 1.00 0.00 C ATOM 63 CE LYS A 4 1.204 6.762 3.397 1.00 0.00 C ATOM 64 NZ LYS A 4 1.680 7.593 4.538 1.00 0.00 N ATOM 0 H LYS A 4 0.325 5.477 -0.415 1.00 0.00 H new ATOM 0 HA LYS A 4 2.827 5.733 -2.095 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.489 6.895 0.133 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.269 7.726 -0.812 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.639 7.382 0.770 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.084 5.702 0.991 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.089 6.494 2.362 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.449 8.122 2.258 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.178 7.014 3.127 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.216 5.702 3.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.066 7.436 5.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.656 7.327 4.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.651 8.598 4.271 1.00 0.00 H new ATOM 78 N THR A 5 2.084 3.421 -0.100 1.00 0.00 N ATOM 79 CA THR A 5 2.523 2.192 0.624 1.00 0.00 C ATOM 80 C THR A 5 1.474 1.108 0.418 1.00 0.00 C ATOM 81 O THR A 5 1.783 -0.044 0.210 1.00 0.00 O ATOM 82 CB THR A 5 2.560 2.623 2.094 1.00 0.00 C ATOM 83 OG1 THR A 5 2.097 1.564 2.909 1.00 0.00 O ATOM 84 CG2 THR A 5 1.663 3.850 2.305 1.00 0.00 C ATOM 0 H THR A 5 1.083 3.460 -0.291 1.00 0.00 H new ATOM 0 HA THR A 5 3.482 1.799 0.285 1.00 0.00 H new ATOM 0 HB THR A 5 3.586 2.876 2.363 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.197 1.809 3.852 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.696 4.149 3.353 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.017 4.671 1.682 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.638 3.603 2.030 1.00 0.00 H new ATOM 92 N LEU A 6 0.229 1.486 0.461 1.00 0.00 N ATOM 93 CA LEU A 6 -0.863 0.508 0.242 1.00 0.00 C ATOM 94 C LEU A 6 -0.543 -0.327 -0.980 1.00 0.00 C ATOM 95 O LEU A 6 -0.959 -1.434 -1.099 1.00 0.00 O ATOM 96 CB LEU A 6 -2.077 1.391 0.004 1.00 0.00 C ATOM 97 CG LEU A 6 -3.043 0.830 -1.048 1.00 0.00 C ATOM 98 CD1 LEU A 6 -4.431 0.747 -0.432 1.00 0.00 C ATOM 99 CD2 LEU A 6 -3.101 1.776 -2.252 1.00 0.00 C ATOM 0 H LEU A 6 -0.079 2.442 0.641 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.014 -0.189 1.067 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.612 1.521 0.945 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.742 2.379 -0.312 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.703 -0.154 -1.371 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.132 0.350 -1.166 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.405 0.090 0.437 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.753 1.742 -0.125 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.788 1.375 -2.997 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.450 2.757 -1.928 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.107 1.871 -2.689 1.00 0.00 H new ATOM 111 N LEU A 7 0.209 0.227 -1.874 1.00 0.00 N ATOM 112 CA LEU A 7 0.594 -0.505 -3.114 1.00 0.00 C ATOM 113 C LEU A 7 1.521 -1.608 -2.679 1.00 0.00 C ATOM 114 O LEU A 7 1.451 -2.738 -3.118 1.00 0.00 O ATOM 115 CB LEU A 7 1.340 0.483 -4.035 1.00 0.00 C ATOM 116 CG LEU A 7 0.858 1.930 -3.834 1.00 0.00 C ATOM 117 CD1 LEU A 7 -0.650 1.953 -3.567 1.00 0.00 C ATOM 118 CD2 LEU A 7 1.594 2.550 -2.639 1.00 0.00 C ATOM 0 H LEU A 7 0.584 1.173 -1.803 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.264 -0.912 -3.649 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.410 0.426 -3.837 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.192 0.192 -5.075 1.00 0.00 H new ATOM 0 HG LEU A 7 1.068 2.503 -4.737 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.979 2.983 -3.426 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.176 1.517 -4.416 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.869 1.376 -2.668 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.254 3.576 -2.495 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.385 1.968 -1.741 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.667 2.547 -2.831 1.00 0.00 H new ATOM 130 N LYS A 8 2.367 -1.284 -1.767 1.00 0.00 N ATOM 131 CA LYS A 8 3.258 -2.294 -1.222 1.00 0.00 C ATOM 132 C LYS A 8 2.393 -3.173 -0.331 1.00 0.00 C ATOM 133 O LYS A 8 2.604 -4.357 -0.177 1.00 0.00 O ATOM 134 CB LYS A 8 4.309 -1.499 -0.442 1.00 0.00 C ATOM 135 CG LYS A 8 5.494 -1.209 -1.358 1.00 0.00 C ATOM 136 CD LYS A 8 4.993 -0.458 -2.592 1.00 0.00 C ATOM 137 CE LYS A 8 4.594 0.963 -2.195 1.00 0.00 C ATOM 138 NZ LYS A 8 5.859 1.748 -2.255 1.00 0.00 N ATOM 0 H LYS A 8 2.475 -0.348 -1.375 1.00 0.00 H new ATOM 0 HA LYS A 8 3.758 -2.936 -1.948 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.880 -0.567 -0.075 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.637 -2.064 0.431 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.241 -0.614 -0.832 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.979 -2.139 -1.654 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.771 -0.429 -3.355 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.140 -0.979 -3.027 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.845 1.368 -2.876 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.161 0.987 -1.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.821 2.522 -1.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.664 1.127 -2.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.977 2.144 -3.209 1.00 0.00 H new ATOM 152 N LYS A 9 1.376 -2.572 0.214 1.00 0.00 N ATOM 153 CA LYS A 9 0.403 -3.300 1.047 1.00 0.00 C ATOM 154 C LYS A 9 -0.758 -3.695 0.184 1.00 0.00 C ATOM 155 O LYS A 9 -1.834 -4.003 0.659 1.00 0.00 O ATOM 156 CB LYS A 9 -0.066 -2.270 2.046 1.00 0.00 C ATOM 157 CG LYS A 9 0.682 -2.464 3.353 1.00 0.00 C ATOM 158 CD LYS A 9 2.142 -2.092 3.127 1.00 0.00 C ATOM 159 CE LYS A 9 2.431 -0.771 3.827 1.00 0.00 C ATOM 160 NZ LYS A 9 3.014 -1.146 5.145 1.00 0.00 N ATOM 0 H LYS A 9 1.179 -1.577 0.109 1.00 0.00 H new ATOM 0 HA LYS A 9 0.818 -4.193 1.515 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.108 -1.266 1.659 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.139 -2.367 2.210 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.248 -1.841 4.135 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.601 -3.498 3.687 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.794 -2.874 3.515 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.348 -2.006 2.060 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.126 -0.163 3.248 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.521 -0.184 3.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.238 -0.285 5.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.328 -1.718 5.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.883 -1.697 4.996 1.00 0.00 H new ATOM 174 N VAL A 10 -0.570 -3.644 -1.087 1.00 0.00 N ATOM 175 CA VAL A 10 -1.677 -3.958 -1.972 1.00 0.00 C ATOM 176 C VAL A 10 -1.563 -5.420 -2.396 1.00 0.00 C ATOM 177 O VAL A 10 -2.538 -6.143 -2.461 1.00 0.00 O ATOM 178 CB VAL A 10 -1.505 -3.004 -3.132 1.00 0.00 C ATOM 179 CG1 VAL A 10 -1.744 -3.730 -4.451 1.00 0.00 C ATOM 180 CG2 VAL A 10 -2.522 -1.872 -2.966 1.00 0.00 C ATOM 0 H VAL A 10 0.307 -3.397 -1.545 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.663 -3.844 -1.521 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.491 -2.605 -3.143 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.617 -3.032 -5.279 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.029 -4.546 -4.552 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.757 -4.131 -4.467 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.420 -1.167 -3.791 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.530 -2.286 -2.965 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.341 -1.356 -2.023 1.00 0.00 H new ATOM 190 N LEU A 11 -0.358 -5.859 -2.653 1.00 0.00 N ATOM 191 CA LEU A 11 -0.144 -7.283 -3.036 1.00 0.00 C ATOM 192 C LEU A 11 -0.981 -8.140 -2.089 1.00 0.00 C ATOM 193 O LEU A 11 -1.502 -9.176 -2.447 1.00 0.00 O ATOM 194 CB LEU A 11 1.357 -7.525 -2.845 1.00 0.00 C ATOM 195 CG LEU A 11 2.148 -6.396 -3.523 1.00 0.00 C ATOM 196 CD1 LEU A 11 2.730 -5.460 -2.463 1.00 0.00 C ATOM 197 CD2 LEU A 11 3.289 -6.984 -4.348 1.00 0.00 C ATOM 0 H LEU A 11 0.488 -5.290 -2.614 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.438 -7.524 -4.058 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.598 -7.565 -1.783 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.638 -8.488 -3.272 1.00 0.00 H new ATOM 0 HG LEU A 11 1.475 -5.839 -4.174 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.290 -4.662 -2.950 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.920 -5.029 -1.875 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.395 -6.022 -1.807 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.846 -6.178 -4.826 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.956 -7.549 -3.696 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.882 -7.646 -5.112 1.00 0.00 H new ATOM 209 N LYS A 12 -1.153 -7.656 -0.889 1.00 0.00 N ATOM 210 CA LYS A 12 -2.007 -8.361 0.107 1.00 0.00 C ATOM 211 C LYS A 12 -3.334 -7.603 0.193 1.00 0.00 C ATOM 212 O LYS A 12 -4.365 -8.145 0.537 1.00 0.00 O ATOM 213 CB LYS A 12 -1.240 -8.284 1.428 1.00 0.00 C ATOM 214 CG LYS A 12 -1.200 -6.834 1.916 1.00 0.00 C ATOM 215 CD LYS A 12 -0.249 -6.722 3.106 1.00 0.00 C ATOM 216 CE LYS A 12 1.199 -6.726 2.608 1.00 0.00 C ATOM 217 NZ LYS A 12 2.015 -7.091 3.799 1.00 0.00 N ATOM 0 H LYS A 12 -0.732 -6.790 -0.553 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.219 -9.399 -0.149 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.719 -8.917 2.175 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.226 -8.661 1.294 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.871 -6.177 1.111 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.200 -6.509 2.204 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.451 -5.806 3.661 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.410 -7.553 3.793 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.337 -7.445 1.800 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.485 -5.749 2.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.021 -7.114 3.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.869 -6.386 4.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.725 -8.028 4.144 1.00 0.00 H new ATOM 231 N ALA A 13 -3.296 -6.341 -0.156 1.00 0.00 N ATOM 232 CA ALA A 13 -4.551 -5.480 -0.181 1.00 0.00 C ATOM 233 C ALA A 13 -4.998 -5.401 1.334 1.00 0.00 C ATOM 234 O ALA A 13 -4.518 -5.120 2.134 1.00 0.00 O ATOM 235 CB ALA A 13 -5.419 -6.183 -1.150 1.00 0.00 C ATOM 0 H ALA A 13 -2.444 -5.852 -0.431 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.504 -4.443 -0.515 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.362 -5.646 -1.250 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.922 -6.226 -2.119 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.613 -7.196 -0.796 1.00 0.00 H new HETATM 241 N NH2 A 14 -5.329 -4.214 1.769 1.00 0.00 N TER 244 NH2 A 14