USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.014) USER MOD Single : A 5 SER OG : rot 72:sc= 0.183 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= -0.453 (180deg=-0.453) USER MOD Single : A 8 GLN : amide:sc= -0.186 K(o=-0.19,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.027 0.111 -0.078 1.00 32.43 N ATOM 2 CA TRP A 1 1.876 0.128 -1.264 1.00 14.43 C ATOM 3 C TRP A 1 2.908 1.247 -1.177 1.00 64.22 C ATOM 4 O TRP A 1 2.593 2.368 -0.778 1.00 74.12 O ATOM 5 CB TRP A 1 1.024 0.300 -2.523 1.00 23.12 C ATOM 6 CG TRP A 1 1.767 -0.006 -3.788 1.00 71.12 C ATOM 7 CD1 TRP A 1 2.924 -0.722 -3.907 1.00 34.41 C ATOM 8 CD2 TRP A 1 1.405 0.397 -5.113 1.00 55.04 C ATOM 9 NE1 TRP A 1 3.302 -0.789 -5.226 1.00 41.22 N ATOM 10 CE2 TRP A 1 2.386 -0.111 -5.986 1.00 45.25 C ATOM 11 CE3 TRP A 1 0.345 1.136 -5.648 1.00 24.53 C ATOM 12 CZ2 TRP A 1 2.339 0.099 -7.362 1.00 70.41 C ATOM 13 CZ3 TRP A 1 0.300 1.343 -7.013 1.00 72.32 C ATOM 14 CH2 TRP A 1 1.291 0.825 -7.858 1.00 12.30 C ATOM 0 H1 TRP A 1 0.332 -0.659 -0.159 1.00 32.43 H new ATOM 0 H2 TRP A 1 1.614 -0.040 0.767 1.00 32.43 H new ATOM 0 H3 TRP A 1 0.528 1.020 0.005 1.00 32.43 H new ATOM 0 HA TRP A 1 2.403 -0.824 -1.318 1.00 14.43 H new ATOM 0 HB2 TRP A 1 0.152 -0.351 -2.455 1.00 23.12 H new ATOM 0 HB3 TRP A 1 0.654 1.324 -2.566 1.00 23.12 H new ATOM 0 HD1 TRP A 1 3.463 -1.170 -3.085 1.00 34.41 H new ATOM 0 HE1 TRP A 1 4.130 -1.266 -5.582 1.00 41.22 H new ATOM 0 HE3 TRP A 1 -0.425 1.538 -5.005 1.00 24.53 H new ATOM 0 HZ2 TRP A 1 3.103 -0.297 -8.014 1.00 70.41 H new ATOM 0 HZ3 TRP A 1 -0.513 1.914 -7.437 1.00 72.32 H new ATOM 0 HH2 TRP A 1 1.226 1.002 -8.921 1.00 12.30 H new ATOM 25 N LYS A 2 4.144 0.936 -1.554 1.00 20.43 N ATOM 26 CA LYS A 2 5.224 1.915 -1.520 1.00 70.43 C ATOM 27 C LYS A 2 4.818 3.197 -2.239 1.00 11.31 C ATOM 28 O LYS A 2 5.028 4.299 -1.730 1.00 14.31 O ATOM 29 CB LYS A 2 6.486 1.335 -2.163 1.00 72.24 C ATOM 30 CG LYS A 2 7.393 0.614 -1.181 1.00 72.22 C ATOM 31 CD LYS A 2 6.597 -0.257 -0.224 1.00 22.43 C ATOM 32 CE LYS A 2 7.511 -1.091 0.662 1.00 51.40 C ATOM 33 NZ LYS A 2 8.117 -2.230 -0.082 1.00 14.41 N ATOM 0 H LYS A 2 4.422 0.013 -1.887 1.00 20.43 H new ATOM 0 HA LYS A 2 5.432 2.154 -0.477 1.00 70.43 H new ATOM 0 HB2 LYS A 2 6.196 0.642 -2.953 1.00 72.24 H new ATOM 0 HB3 LYS A 2 7.046 2.141 -2.637 1.00 72.24 H new ATOM 0 HG2 LYS A 2 8.106 -0.003 -1.728 1.00 72.22 H new ATOM 0 HG3 LYS A 2 7.971 1.344 -0.615 1.00 72.22 H new ATOM 0 HD2 LYS A 2 5.960 0.372 0.398 1.00 22.43 H new ATOM 0 HD3 LYS A 2 5.939 -0.915 -0.791 1.00 22.43 H new ATOM 0 HE2 LYS A 2 8.302 -0.459 1.065 1.00 51.40 H new ATOM 0 HE3 LYS A 2 6.944 -1.473 1.511 1.00 51.40 H new ATOM 0 HZ1 LYS A 2 8.664 -2.822 0.575 1.00 14.41 H new ATOM 0 HZ2 LYS A 2 7.364 -2.801 -0.517 1.00 14.41 H new ATOM 0 HZ3 LYS A 2 8.746 -1.864 -0.825 1.00 14.41 H new ATOM 47 N LEU A 3 4.235 3.047 -3.423 1.00 50.31 N ATOM 48 CA LEU A 3 3.798 4.194 -4.211 1.00 54.34 C ATOM 49 C LEU A 3 2.636 4.912 -3.531 1.00 24.13 C ATOM 50 O LEU A 3 2.336 6.065 -3.843 1.00 62.11 O ATOM 51 CB LEU A 3 3.383 3.746 -5.614 1.00 23.00 C ATOM 52 CG LEU A 3 4.519 3.549 -6.618 1.00 61.34 C ATOM 53 CD1 LEU A 3 5.757 3.002 -5.924 1.00 11.30 C ATOM 54 CD2 LEU A 3 4.082 2.620 -7.742 1.00 41.11 C ATOM 0 H LEU A 3 4.054 2.143 -3.858 1.00 50.31 H new ATOM 0 HA LEU A 3 4.635 4.888 -4.290 1.00 54.34 H new ATOM 0 HB2 LEU A 3 2.835 2.808 -5.527 1.00 23.00 H new ATOM 0 HB3 LEU A 3 2.690 4.484 -6.019 1.00 23.00 H new ATOM 0 HG LEU A 3 4.768 4.518 -7.050 1.00 61.34 H new ATOM 0 HD11 LEU A 3 6.555 2.868 -6.655 1.00 11.30 H new ATOM 0 HD12 LEU A 3 6.083 3.703 -5.155 1.00 11.30 H new ATOM 0 HD13 LEU A 3 5.522 2.042 -5.464 1.00 11.30 H new ATOM 0 HD21 LEU A 3 4.903 2.491 -8.447 1.00 41.11 H new ATOM 0 HD22 LEU A 3 3.805 1.651 -7.326 1.00 41.11 H new ATOM 0 HD23 LEU A 3 3.225 3.052 -8.258 1.00 41.11 H new ATOM 66 N LEU A 4 1.988 4.224 -2.598 1.00 33.41 N ATOM 67 CA LEU A 4 0.860 4.796 -1.870 1.00 61.23 C ATOM 68 C LEU A 4 1.294 5.289 -0.494 1.00 22.03 C ATOM 69 O LEU A 4 0.649 6.153 0.099 1.00 53.51 O ATOM 70 CB LEU A 4 -0.257 3.761 -1.725 1.00 24.51 C ATOM 71 CG LEU A 4 -1.533 4.243 -1.035 1.00 31.42 C ATOM 72 CD1 LEU A 4 -1.378 4.183 0.477 1.00 44.42 C ATOM 73 CD2 LEU A 4 -1.880 5.655 -1.482 1.00 54.02 C ATOM 0 H LEU A 4 2.224 3.269 -2.327 1.00 33.41 H new ATOM 0 HA LEU A 4 0.486 5.647 -2.439 1.00 61.23 H new ATOM 0 HB2 LEU A 4 -0.520 3.398 -2.719 1.00 24.51 H new ATOM 0 HB3 LEU A 4 0.134 2.910 -1.168 1.00 24.51 H new ATOM 0 HG LEU A 4 -2.350 3.581 -1.322 1.00 31.42 H new ATOM 0 HD11 LEU A 4 -2.296 4.530 0.951 1.00 44.42 H new ATOM 0 HD12 LEU A 4 -1.178 3.156 0.782 1.00 44.42 H new ATOM 0 HD13 LEU A 4 -0.548 4.820 0.783 1.00 44.42 H new ATOM 0 HD21 LEU A 4 -2.791 5.982 -0.981 1.00 54.02 H new ATOM 0 HD22 LEU A 4 -1.063 6.329 -1.225 1.00 54.02 H new ATOM 0 HD23 LEU A 4 -2.035 5.667 -2.561 1.00 54.02 H new ATOM 85 N SER A 5 2.393 4.735 0.008 1.00 20.24 N ATOM 86 CA SER A 5 2.913 5.117 1.316 1.00 11.11 C ATOM 87 C SER A 5 4.005 6.173 1.179 1.00 45.12 C ATOM 88 O SER A 5 4.299 6.907 2.123 1.00 21.41 O ATOM 89 CB SER A 5 3.462 3.891 2.048 1.00 11.24 C ATOM 90 OG SER A 5 2.455 2.910 2.226 1.00 0.13 O ATOM 0 H SER A 5 2.941 4.020 -0.471 1.00 20.24 H new ATOM 0 HA SER A 5 2.093 5.540 1.896 1.00 11.11 H new ATOM 0 HB2 SER A 5 4.291 3.467 1.482 1.00 11.24 H new ATOM 0 HB3 SER A 5 3.858 4.190 3.018 1.00 11.24 H new ATOM 0 HG SER A 5 2.253 2.489 1.365 1.00 0.13 H new ATOM 96 N LYS A 6 4.605 6.245 -0.005 1.00 31.41 N ATOM 97 CA LYS A 6 5.665 7.211 -0.269 1.00 74.43 C ATOM 98 C LYS A 6 5.227 8.619 0.120 1.00 75.13 C ATOM 99 O LYS A 6 6.057 9.479 0.411 1.00 50.12 O ATOM 100 CB LYS A 6 6.056 7.177 -1.748 1.00 50.14 C ATOM 101 CG LYS A 6 7.546 6.992 -1.979 1.00 52.23 C ATOM 102 CD LYS A 6 7.857 5.612 -2.533 1.00 61.12 C ATOM 103 CE LYS A 6 7.615 5.546 -4.033 1.00 62.34 C ATOM 104 NZ LYS A 6 8.404 4.458 -4.675 1.00 23.10 N ATOM 0 H LYS A 6 4.375 5.645 -0.797 1.00 31.41 H new ATOM 0 HA LYS A 6 6.530 6.939 0.336 1.00 74.43 H new ATOM 0 HB2 LYS A 6 5.517 6.367 -2.239 1.00 50.14 H new ATOM 0 HB3 LYS A 6 5.736 8.105 -2.221 1.00 50.14 H new ATOM 0 HG2 LYS A 6 7.905 7.753 -2.672 1.00 52.23 H new ATOM 0 HG3 LYS A 6 8.081 7.138 -1.041 1.00 52.23 H new ATOM 0 HD2 LYS A 6 8.895 5.359 -2.319 1.00 61.12 H new ATOM 0 HD3 LYS A 6 7.238 4.869 -2.030 1.00 61.12 H new ATOM 0 HE2 LYS A 6 6.554 5.386 -4.223 1.00 62.34 H new ATOM 0 HE3 LYS A 6 7.879 6.502 -4.486 1.00 62.34 H new ATOM 0 HZ1 LYS A 6 8.211 4.446 -5.697 1.00 23.10 H new ATOM 0 HZ2 LYS A 6 9.418 4.624 -4.516 1.00 23.10 H new ATOM 0 HZ3 LYS A 6 8.134 3.543 -4.261 1.00 23.10 H new ATOM 118 N ALA A 7 3.917 8.847 0.124 1.00 61.52 N ATOM 119 CA ALA A 7 3.369 10.149 0.481 1.00 43.34 C ATOM 120 C ALA A 7 3.727 10.521 1.916 1.00 70.23 C ATOM 121 O ALA A 7 3.810 11.700 2.258 1.00 33.13 O ATOM 122 CB ALA A 7 1.860 10.157 0.292 1.00 35.52 C ATOM 0 H ALA A 7 3.216 8.146 -0.116 1.00 61.52 H new ATOM 0 HA ALA A 7 3.810 10.895 -0.180 1.00 43.34 H new ATOM 0 HB1 ALA A 7 1.465 11.136 0.563 1.00 35.52 H new ATOM 0 HB2 ALA A 7 1.623 9.945 -0.751 1.00 35.52 H new ATOM 0 HB3 ALA A 7 1.410 9.395 0.928 1.00 35.52 H new ATOM 128 N GLN A 8 3.937 9.507 2.750 1.00 41.44 N ATOM 129 CA GLN A 8 4.284 9.729 4.148 1.00 4.13 C ATOM 130 C GLN A 8 5.738 9.351 4.415 1.00 75.41 C ATOM 131 O GLN A 8 6.242 9.532 5.523 1.00 61.45 O ATOM 132 CB GLN A 8 3.359 8.921 5.060 1.00 40.12 C ATOM 133 CG GLN A 8 3.698 7.440 5.113 1.00 44.25 C ATOM 134 CD GLN A 8 2.499 6.556 4.831 1.00 3.43 C ATOM 135 OE1 GLN A 8 1.699 6.841 3.940 1.00 50.31 O ATOM 136 NE2 GLN A 8 2.369 5.476 5.592 1.00 75.20 N ATOM 0 H GLN A 8 3.873 8.525 2.482 1.00 41.44 H new ATOM 0 HA GLN A 8 4.158 10.790 4.363 1.00 4.13 H new ATOM 0 HB2 GLN A 8 3.407 9.332 6.068 1.00 40.12 H new ATOM 0 HB3 GLN A 8 2.331 9.038 4.716 1.00 40.12 H new ATOM 0 HG2 GLN A 8 4.482 7.225 4.387 1.00 44.25 H new ATOM 0 HG3 GLN A 8 4.099 7.198 6.097 1.00 44.25 H new ATOM 0 HE21 GLN A 8 3.056 5.279 6.319 1.00 75.20 H new ATOM 0 HE22 GLN A 8 1.582 4.843 5.449 1.00 75.20 H new