USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=2 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+ -173:sc= -1.11 (180deg=-1.18) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -4.08! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -0.562 3.525 4.608 1.00 0.00 N ATOM 2 CA ALA A 1 -0.733 2.493 3.541 1.00 0.00 C ATOM 3 C ALA A 1 -1.962 2.792 2.673 1.00 0.00 C ATOM 4 O ALA A 1 -3.024 2.239 2.907 1.00 0.00 O ATOM 5 CB ALA A 1 -0.918 1.174 4.299 1.00 0.00 C ATOM 0 H1 ALA A 1 0.339 3.366 5.103 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.558 4.472 4.178 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.347 3.456 5.287 1.00 0.00 H new ATOM 0 HA ALA A 1 0.119 2.467 2.862 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.051 0.360 3.586 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.038 0.980 4.912 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.797 1.243 4.939 1.00 0.00 H new ATOM 13 N LEU A 2 -1.848 3.635 1.648 1.00 0.00 N ATOM 14 CA LEU A 2 -3.049 3.890 0.795 1.00 0.00 C ATOM 15 C LEU A 2 -2.749 4.372 -0.615 1.00 0.00 C ATOM 16 O LEU A 2 -3.666 4.653 -1.359 1.00 0.00 O ATOM 17 CB LEU A 2 -3.953 4.911 1.502 1.00 0.00 C ATOM 18 CG LEU A 2 -3.270 5.749 2.618 1.00 0.00 C ATOM 19 CD1 LEU A 2 -3.289 4.992 3.945 1.00 0.00 C ATOM 20 CD2 LEU A 2 -1.828 6.128 2.245 1.00 0.00 C ATOM 0 H LEU A 2 -0.999 4.135 1.383 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.540 2.924 0.672 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -4.355 5.594 0.754 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -4.800 4.380 1.937 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.839 6.672 2.726 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -2.806 5.594 4.715 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.320 4.792 4.235 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -2.754 4.049 3.834 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.386 6.713 3.051 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -1.242 5.222 2.090 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.832 6.718 1.328 1.00 0.00 H new ATOM 32 N TRP A 3 -1.516 4.419 -0.991 1.00 0.00 N ATOM 33 CA TRP A 3 -1.122 4.856 -2.370 1.00 0.00 C ATOM 34 C TRP A 3 0.390 5.124 -2.391 1.00 0.00 C ATOM 35 O TRP A 3 1.041 5.036 -3.413 1.00 0.00 O ATOM 36 CB TRP A 3 -1.915 6.129 -2.656 1.00 0.00 C ATOM 37 CG TRP A 3 -1.419 7.218 -1.761 1.00 0.00 C ATOM 38 CD1 TRP A 3 -0.226 7.846 -1.880 1.00 0.00 C ATOM 39 CD2 TRP A 3 -2.068 7.791 -0.597 1.00 0.00 C ATOM 40 NE1 TRP A 3 -0.085 8.732 -0.835 1.00 0.00 N ATOM 41 CE2 TRP A 3 -1.196 8.737 -0.019 1.00 0.00 C ATOM 42 CE3 TRP A 3 -3.313 7.573 0.014 1.00 0.00 C ATOM 43 CZ2 TRP A 3 -1.538 9.433 1.131 1.00 0.00 C ATOM 44 CZ3 TRP A 3 -3.669 8.285 1.170 1.00 0.00 C ATOM 45 CH2 TRP A 3 -2.778 9.208 1.732 1.00 0.00 C ATOM 0 H TRP A 3 -0.730 4.168 -0.391 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.335 4.101 -3.127 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.801 6.418 -3.701 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -2.978 5.957 -2.487 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.497 7.680 -2.665 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.740 9.313 -0.684 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.000 6.854 -0.407 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -0.849 10.145 1.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.633 8.121 1.628 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -3.050 9.745 2.629 1.00 0.00 H new ATOM 56 N LYS A 4 0.934 5.407 -1.234 1.00 0.00 N ATOM 57 CA LYS A 4 2.407 5.622 -1.076 1.00 0.00 C ATOM 58 C LYS A 4 2.972 4.417 -0.296 1.00 0.00 C ATOM 59 O LYS A 4 4.118 4.400 0.114 1.00 0.00 O ATOM 60 CB LYS A 4 2.563 6.913 -0.245 1.00 0.00 C ATOM 61 CG LYS A 4 1.548 6.930 0.912 1.00 0.00 C ATOM 62 CD LYS A 4 2.235 7.215 2.243 1.00 0.00 C ATOM 63 CE LYS A 4 1.249 6.900 3.374 1.00 0.00 C ATOM 64 NZ LYS A 4 1.729 7.687 4.547 1.00 0.00 N ATOM 0 H LYS A 4 0.404 5.501 -0.368 1.00 0.00 H new ATOM 0 HA LYS A 4 2.931 5.711 -2.028 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.577 6.979 0.151 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.413 7.784 -0.882 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.788 7.688 0.722 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.034 5.970 0.963 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.134 6.607 2.343 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.548 8.258 2.292 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.233 7.183 3.100 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.234 5.833 3.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.100 7.519 5.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.696 7.391 4.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.726 8.700 4.310 1.00 0.00 H new ATOM 78 N THR A 5 2.128 3.432 -0.051 1.00 0.00 N ATOM 79 CA THR A 5 2.513 2.222 0.747 1.00 0.00 C ATOM 80 C THR A 5 1.449 1.132 0.551 1.00 0.00 C ATOM 81 O THR A 5 1.761 -0.035 0.478 1.00 0.00 O ATOM 82 CB THR A 5 2.521 2.738 2.195 1.00 0.00 C ATOM 83 OG1 THR A 5 2.181 1.693 3.089 1.00 0.00 O ATOM 84 CG2 THR A 5 1.513 3.886 2.343 1.00 0.00 C ATOM 0 H THR A 5 1.163 3.421 -0.382 1.00 0.00 H new ATOM 0 HA THR A 5 3.469 1.784 0.461 1.00 0.00 H new ATOM 0 HB THR A 5 3.522 3.099 2.433 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.191 2.033 4.008 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.522 4.248 3.371 1.00 0.00 H new ATOM 0 HG22 THR A 5 1.785 4.699 1.669 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.514 3.528 2.094 1.00 0.00 H new ATOM 92 N LEU A 6 0.199 1.522 0.444 1.00 0.00 N ATOM 93 CA LEU A 6 -0.912 0.544 0.216 1.00 0.00 C ATOM 94 C LEU A 6 -0.657 -0.256 -1.054 1.00 0.00 C ATOM 95 O LEU A 6 -1.171 -1.322 -1.218 1.00 0.00 O ATOM 96 CB LEU A 6 -2.139 1.422 0.039 1.00 0.00 C ATOM 97 CG LEU A 6 -3.202 0.772 -0.855 1.00 0.00 C ATOM 98 CD1 LEU A 6 -4.568 1.337 -0.481 1.00 0.00 C ATOM 99 CD2 LEU A 6 -2.922 1.112 -2.319 1.00 0.00 C ATOM 0 H LEU A 6 -0.102 2.495 0.506 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.016 -0.175 1.029 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.572 1.637 1.016 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.839 2.377 -0.393 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.181 -0.309 -0.717 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.334 0.883 -1.110 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.779 1.116 0.565 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.569 2.417 -0.631 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.679 0.649 -2.951 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.950 2.193 -2.453 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.937 0.737 -2.598 1.00 0.00 H new ATOM 111 N LEU A 7 0.149 0.268 -1.933 1.00 0.00 N ATOM 112 CA LEU A 7 0.485 -0.453 -3.204 1.00 0.00 C ATOM 113 C LEU A 7 1.437 -1.561 -2.810 1.00 0.00 C ATOM 114 O LEU A 7 1.358 -2.683 -3.273 1.00 0.00 O ATOM 115 CB LEU A 7 1.192 0.533 -4.170 1.00 0.00 C ATOM 116 CG LEU A 7 0.777 1.998 -3.936 1.00 0.00 C ATOM 117 CD1 LEU A 7 -0.725 2.086 -3.634 1.00 0.00 C ATOM 118 CD2 LEU A 7 1.578 2.573 -2.758 1.00 0.00 C ATOM 0 H LEU A 7 0.598 1.178 -1.828 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.400 -0.848 -3.703 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.271 0.442 -4.049 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.962 0.255 -5.198 1.00 0.00 H new ATOM 0 HG LEU A 7 0.986 2.575 -4.837 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.003 3.127 -3.471 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.290 1.687 -4.477 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.951 1.506 -2.739 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.286 3.610 -2.591 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.374 1.989 -1.860 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.643 2.529 -2.986 1.00 0.00 H new ATOM 130 N LYS A 8 2.302 -1.257 -1.890 1.00 0.00 N ATOM 131 CA LYS A 8 3.204 -2.284 -1.370 1.00 0.00 C ATOM 132 C LYS A 8 2.339 -3.193 -0.498 1.00 0.00 C ATOM 133 O LYS A 8 2.511 -4.397 -0.445 1.00 0.00 O ATOM 134 CB LYS A 8 4.259 -1.508 -0.565 1.00 0.00 C ATOM 135 CG LYS A 8 5.458 -1.207 -1.466 1.00 0.00 C ATOM 136 CD LYS A 8 4.989 -0.387 -2.671 1.00 0.00 C ATOM 137 CE LYS A 8 4.633 1.031 -2.219 1.00 0.00 C ATOM 138 NZ LYS A 8 5.865 1.839 -2.449 1.00 0.00 N ATOM 0 H LYS A 8 2.415 -0.330 -1.480 1.00 0.00 H new ATOM 0 HA LYS A 8 3.705 -2.902 -2.115 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.833 -0.580 -0.184 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.576 -2.091 0.299 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.217 -0.657 -0.910 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.919 -2.136 -1.801 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.773 -0.352 -3.428 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.122 -0.861 -3.131 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.792 1.426 -2.789 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.342 1.048 -1.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.693 2.823 -2.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.648 1.446 -1.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.114 1.812 -3.458 1.00 0.00 H new ATOM 152 N LYS A 9 1.348 -2.594 0.120 1.00 0.00 N ATOM 153 CA LYS A 9 0.360 -3.338 0.936 1.00 0.00 C ATOM 154 C LYS A 9 -0.773 -3.799 0.054 1.00 0.00 C ATOM 155 O LYS A 9 -1.796 -4.258 0.524 1.00 0.00 O ATOM 156 CB LYS A 9 -0.180 -2.302 1.905 1.00 0.00 C ATOM 157 CG LYS A 9 0.504 -2.466 3.256 1.00 0.00 C ATOM 158 CD LYS A 9 1.992 -2.155 3.097 1.00 0.00 C ATOM 159 CE LYS A 9 2.316 -0.862 3.839 1.00 0.00 C ATOM 160 NZ LYS A 9 2.980 -1.284 5.106 1.00 0.00 N ATOM 0 H LYS A 9 1.186 -1.587 0.085 1.00 0.00 H new ATOM 0 HA LYS A 9 0.796 -4.208 1.428 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.005 -1.299 1.516 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.258 -2.418 2.015 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.055 -1.797 3.990 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.368 -3.482 3.627 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.591 -2.975 3.492 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.244 -2.056 2.041 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.971 -0.223 3.247 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.411 -0.289 4.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.229 -0.443 5.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.331 -1.884 5.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.843 -1.820 4.884 1.00 0.00 H new ATOM 174 N VAL A 10 -0.612 -3.643 -1.217 1.00 0.00 N ATOM 175 CA VAL A 10 -1.676 -4.025 -2.131 1.00 0.00 C ATOM 176 C VAL A 10 -1.491 -5.494 -2.510 1.00 0.00 C ATOM 177 O VAL A 10 -2.442 -6.201 -2.787 1.00 0.00 O ATOM 178 CB VAL A 10 -1.491 -3.105 -3.309 1.00 0.00 C ATOM 179 CG1 VAL A 10 -1.504 -3.910 -4.604 1.00 0.00 C ATOM 180 CG2 VAL A 10 -2.630 -2.088 -3.287 1.00 0.00 C ATOM 0 H VAL A 10 0.225 -3.262 -1.657 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.681 -3.935 -1.718 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.533 -2.589 -3.251 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.370 -3.238 -5.452 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.694 -4.639 -4.587 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.458 -4.429 -4.700 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.524 -1.405 -4.130 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.585 -2.609 -3.360 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.595 -1.523 -2.356 1.00 0.00 H new ATOM 190 N LEU A 11 -0.253 -5.952 -2.485 1.00 0.00 N ATOM 191 CA LEU A 11 0.044 -7.385 -2.785 1.00 0.00 C ATOM 192 C LEU A 11 -0.892 -8.221 -1.914 1.00 0.00 C ATOM 193 O LEU A 11 -1.436 -9.227 -2.329 1.00 0.00 O ATOM 194 CB LEU A 11 1.510 -7.585 -2.363 1.00 0.00 C ATOM 195 CG LEU A 11 2.484 -7.089 -3.453 1.00 0.00 C ATOM 196 CD1 LEU A 11 1.992 -5.779 -4.087 1.00 0.00 C ATOM 197 CD2 LEU A 11 3.854 -6.838 -2.820 1.00 0.00 C ATOM 0 H LEU A 11 0.565 -5.384 -2.267 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.097 -7.667 -3.829 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.699 -7.048 -1.433 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.692 -8.641 -2.164 1.00 0.00 H new ATOM 0 HG LEU A 11 2.545 -7.852 -4.229 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.700 -5.456 -4.851 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.015 -5.940 -4.543 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.912 -5.010 -3.318 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.549 -6.487 -3.583 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.761 -6.083 -2.039 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.230 -7.765 -2.386 1.00 0.00 H new ATOM 209 N LYS A 12 -1.125 -7.739 -0.715 1.00 0.00 N ATOM 210 CA LYS A 12 -2.082 -8.412 0.219 1.00 0.00 C ATOM 211 C LYS A 12 -3.422 -7.644 0.185 1.00 0.00 C ATOM 212 O LYS A 12 -4.459 -8.171 0.540 1.00 0.00 O ATOM 213 CB LYS A 12 -1.442 -8.360 1.619 1.00 0.00 C ATOM 214 CG LYS A 12 -0.819 -6.986 1.887 1.00 0.00 C ATOM 215 CD LYS A 12 0.652 -7.001 1.457 1.00 0.00 C ATOM 216 CE LYS A 12 1.526 -6.514 2.609 1.00 0.00 C ATOM 217 NZ LYS A 12 2.843 -7.184 2.408 1.00 0.00 N ATOM 0 H LYS A 12 -0.687 -6.898 -0.341 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.280 -9.447 -0.059 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.196 -8.575 2.376 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.677 -9.132 1.702 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.362 -6.215 1.339 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.897 -6.739 2.946 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.946 -8.009 1.165 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.793 -6.363 0.585 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.629 -5.429 2.594 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.092 -6.780 3.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.497 -6.897 3.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.715 -8.216 2.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.236 -6.907 1.486 1.00 0.00 H new ATOM 231 N ALA A 13 -3.388 -6.406 -0.284 1.00 0.00 N ATOM 232 CA ALA A 13 -4.604 -5.554 -0.419 1.00 0.00 C ATOM 233 C ALA A 13 -5.375 -5.442 0.906 1.00 0.00 C ATOM 234 O ALA A 13 -6.217 -6.263 1.212 1.00 0.00 O ATOM 235 CB ALA A 13 -5.429 -6.257 -1.486 1.00 0.00 C ATOM 0 H ALA A 13 -2.529 -5.946 -0.586 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.360 -4.526 -0.688 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.351 -5.702 -1.657 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.858 -6.307 -2.413 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.670 -7.267 -1.153 1.00 0.00 H new HETATM 241 N NH2 A 14 -5.129 -4.436 1.703 1.00 0.00 N TER 244 NH2 A 14