USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 91 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 ILE N :NH3+ -114:sc= 0.206 (180deg=-0.142) USER MOD Single : A 5 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 9 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.859 1.329 -5.803 1.00 33.32 N1+ ATOM 2 CA ILE A 1 4.450 1.415 -4.456 1.00 54.53 C ATOM 3 C ILE A 1 5.407 0.229 -4.280 1.00 61.11 C ATOM 4 O ILE A 1 5.408 -0.648 -5.142 1.00 5.25 O ATOM 5 CB ILE A 1 3.345 1.467 -3.363 1.00 40.12 C ATOM 6 CG1 ILE A 1 2.394 0.243 -3.366 1.00 32.11 C ATOM 7 CG2 ILE A 1 2.553 2.789 -3.442 1.00 24.31 C ATOM 8 CD1 ILE A 1 1.593 0.090 -2.065 1.00 34.13 C ATOM 0 H1 ILE A 1 4.182 2.134 -6.376 1.00 33.32 H new ATOM 0 H2 ILE A 1 4.155 0.441 -6.256 1.00 33.32 H new ATOM 0 H3 ILE A 1 2.822 1.351 -5.729 1.00 33.32 H new ATOM 0 HA ILE A 1 5.015 2.340 -4.344 1.00 54.53 H new ATOM 0 HB ILE A 1 3.870 1.425 -2.409 1.00 40.12 H new ATOM 0 HG12 ILE A 1 1.701 0.333 -4.202 1.00 32.11 H new ATOM 0 HG13 ILE A 1 2.979 -0.662 -3.533 1.00 32.11 H new ATOM 0 HG21 ILE A 1 1.786 2.801 -2.667 1.00 24.31 H new ATOM 0 HG22 ILE A 1 3.232 3.629 -3.294 1.00 24.31 H new ATOM 0 HG23 ILE A 1 2.081 2.872 -4.421 1.00 24.31 H new ATOM 0 HD11 ILE A 1 0.948 -0.786 -2.136 1.00 34.13 H new ATOM 0 HD12 ILE A 1 2.280 -0.031 -1.227 1.00 34.13 H new ATOM 0 HD13 ILE A 1 0.982 0.979 -1.907 1.00 34.13 H new ATOM 20 N LEU A 2 6.191 0.194 -3.198 1.00 33.43 N ATOM 21 CA LEU A 2 7.108 -0.896 -2.863 1.00 2.13 C ATOM 22 C LEU A 2 7.008 -1.072 -1.331 1.00 60.11 C ATOM 23 O LEU A 2 7.707 -0.357 -0.613 1.00 73.45 O ATOM 24 CB LEU A 2 8.515 -0.549 -3.425 1.00 31.44 C ATOM 25 CG LEU A 2 9.443 -1.740 -3.756 1.00 63.14 C ATOM 26 CD1 LEU A 2 9.741 -2.629 -2.546 1.00 3.41 C ATOM 27 CD2 LEU A 2 8.944 -2.571 -4.951 1.00 0.33 C ATOM 0 H LEU A 2 6.204 0.948 -2.511 1.00 33.43 H new ATOM 0 HA LEU A 2 6.867 -1.858 -3.315 1.00 2.13 H new ATOM 0 HB2 LEU A 2 8.383 0.042 -4.331 1.00 31.44 H new ATOM 0 HB3 LEU A 2 9.023 0.087 -2.701 1.00 31.44 H new ATOM 0 HG LEU A 2 10.389 -1.286 -4.051 1.00 63.14 H new ATOM 0 HD11 LEU A 2 10.397 -3.445 -2.847 1.00 3.41 H new ATOM 0 HD12 LEU A 2 10.229 -2.038 -1.772 1.00 3.41 H new ATOM 0 HD13 LEU A 2 8.809 -3.038 -2.156 1.00 3.41 H new ATOM 0 HD21 LEU A 2 9.635 -3.393 -5.137 1.00 0.33 H new ATOM 0 HD22 LEU A 2 7.955 -2.972 -4.728 1.00 0.33 H new ATOM 0 HD23 LEU A 2 8.887 -1.938 -5.836 1.00 0.33 H new ATOM 39 N PRO A 3 6.077 -1.905 -0.810 1.00 60.51 N ATOM 40 CA PRO A 3 5.769 -1.979 0.629 1.00 64.32 C ATOM 41 C PRO A 3 6.796 -2.841 1.393 1.00 50.42 C ATOM 42 O PRO A 3 6.494 -3.952 1.818 1.00 30.13 O ATOM 43 CB PRO A 3 4.348 -2.573 0.667 1.00 71.00 C ATOM 44 CG PRO A 3 4.287 -3.477 -0.556 1.00 44.34 C ATOM 45 CD PRO A 3 5.167 -2.761 -1.581 1.00 55.53 C ATOM 0 HA PRO A 3 5.821 -1.010 1.124 1.00 64.32 H new ATOM 0 HB2 PRO A 3 4.175 -3.134 1.586 1.00 71.00 H new ATOM 0 HB3 PRO A 3 3.589 -1.792 0.623 1.00 71.00 H new ATOM 0 HG2 PRO A 3 4.662 -4.476 -0.334 1.00 44.34 H new ATOM 0 HG3 PRO A 3 3.265 -3.593 -0.917 1.00 44.34 H new ATOM 0 HD2 PRO A 3 5.724 -3.478 -2.185 1.00 55.53 H new ATOM 0 HD3 PRO A 3 4.562 -2.168 -2.267 1.00 55.53 H new ATOM 53 N TRP A 4 8.019 -2.317 1.540 1.00 61.53 N ATOM 54 CA TRP A 4 9.196 -2.947 2.151 1.00 71.12 C ATOM 55 C TRP A 4 9.937 -3.843 1.143 1.00 64.35 C ATOM 56 O TRP A 4 9.421 -4.154 0.069 1.00 13.23 O ATOM 57 CB TRP A 4 8.910 -3.618 3.516 1.00 13.51 C ATOM 58 CG TRP A 4 10.117 -3.852 4.372 1.00 61.30 C ATOM 59 CD1 TRP A 4 10.713 -5.047 4.587 1.00 14.13 C ATOM 60 CD2 TRP A 4 10.905 -2.872 5.117 1.00 23.02 C ATOM 61 NE1 TRP A 4 11.822 -4.870 5.391 1.00 1.42 N ATOM 62 CE2 TRP A 4 11.980 -3.553 5.763 1.00 73.44 C ATOM 63 CE3 TRP A 4 10.815 -1.475 5.321 1.00 74.22 C ATOM 64 CZ2 TRP A 4 12.914 -2.887 6.574 1.00 0.30 C ATOM 65 CZ3 TRP A 4 11.746 -0.794 6.133 1.00 24.13 C ATOM 66 CH2 TRP A 4 12.793 -1.499 6.759 1.00 33.03 C ATOM 0 H TRP A 4 8.227 -1.374 1.212 1.00 61.53 H new ATOM 0 HA TRP A 4 9.887 -2.144 2.410 1.00 71.12 H new ATOM 0 HB2 TRP A 4 8.206 -2.996 4.069 1.00 13.51 H new ATOM 0 HB3 TRP A 4 8.419 -4.575 3.338 1.00 13.51 H new ATOM 0 HD1 TRP A 4 10.374 -5.993 4.191 1.00 14.13 H new ATOM 0 HE1 TRP A 4 12.448 -5.623 5.675 1.00 1.42 H new ATOM 0 HE3 TRP A 4 10.019 -0.920 4.847 1.00 74.22 H new ATOM 0 HZ2 TRP A 4 13.715 -3.434 7.049 1.00 0.30 H new ATOM 0 HZ3 TRP A 4 11.656 0.273 6.275 1.00 24.13 H new ATOM 0 HH2 TRP A 4 13.502 -0.973 7.381 1.00 33.03 H new ATOM 77 N LYS A 5 11.164 -4.261 1.472 1.00 51.43 N ATOM 78 CA LYS A 5 11.940 -5.200 0.669 1.00 30.10 C ATOM 79 C LYS A 5 11.443 -6.621 0.974 1.00 34.24 C ATOM 80 O LYS A 5 11.899 -7.262 1.921 1.00 4.12 O ATOM 81 CB LYS A 5 13.436 -5.072 1.027 1.00 53.45 C ATOM 82 CG LYS A 5 14.078 -3.790 0.468 1.00 74.44 C ATOM 83 CD LYS A 5 15.607 -3.776 0.622 1.00 32.22 C ATOM 84 CE LYS A 5 16.246 -2.522 0.005 1.00 71.12 C ATOM 85 NZ LYS A 5 17.718 -2.549 0.110 1.00 60.44 N1+ ATOM 0 H LYS A 5 11.648 -3.950 2.314 1.00 51.43 H new ATOM 0 HA LYS A 5 11.817 -4.985 -0.392 1.00 30.10 H new ATOM 0 HB2 LYS A 5 13.547 -5.085 2.111 1.00 53.45 H new ATOM 0 HB3 LYS A 5 13.972 -5.939 0.641 1.00 53.45 H new ATOM 0 HG2 LYS A 5 13.822 -3.691 -0.587 1.00 74.44 H new ATOM 0 HG3 LYS A 5 13.657 -2.925 0.981 1.00 74.44 H new ATOM 0 HD2 LYS A 5 15.863 -3.828 1.680 1.00 32.22 H new ATOM 0 HD3 LYS A 5 16.025 -4.664 0.149 1.00 32.22 H new ATOM 0 HE2 LYS A 5 15.958 -2.445 -1.043 1.00 71.12 H new ATOM 0 HE3 LYS A 5 15.862 -1.634 0.507 1.00 71.12 H new ATOM 0 HZ1 LYS A 5 18.112 -1.687 -0.317 1.00 60.44 H new ATOM 0 HZ2 LYS A 5 17.994 -2.597 1.112 1.00 60.44 H new ATOM 0 HZ3 LYS A 5 18.087 -3.383 -0.390 1.00 60.44 H new ATOM 99 N TRP A 6 10.481 -7.083 0.169 1.00 10.01 N ATOM 100 CA TRP A 6 9.931 -8.433 0.213 1.00 33.32 C ATOM 101 C TRP A 6 10.895 -9.438 -0.447 1.00 41.55 C ATOM 102 O TRP A 6 11.935 -9.068 -0.997 1.00 40.21 O ATOM 103 CB TRP A 6 8.566 -8.451 -0.514 1.00 33.41 C ATOM 104 CG TRP A 6 7.487 -9.117 0.280 1.00 50.45 C ATOM 105 CD1 TRP A 6 7.005 -10.368 0.097 1.00 1.12 C ATOM 106 CD2 TRP A 6 6.756 -8.564 1.415 1.00 13.01 C ATOM 107 NE1 TRP A 6 6.040 -10.628 1.050 1.00 44.55 N ATOM 108 CE2 TRP A 6 5.840 -9.550 1.889 1.00 71.24 C ATOM 109 CE3 TRP A 6 6.772 -7.320 2.089 1.00 75.32 C ATOM 110 CZ2 TRP A 6 4.986 -9.314 2.981 1.00 60.34 C ATOM 111 CZ3 TRP A 6 5.918 -7.070 3.181 1.00 34.45 C ATOM 112 CH2 TRP A 6 5.027 -8.064 3.629 1.00 61.53 C ATOM 0 H TRP A 6 10.052 -6.505 -0.554 1.00 10.01 H new ATOM 0 HA TRP A 6 9.796 -8.727 1.254 1.00 33.32 H new ATOM 0 HB2 TRP A 6 8.266 -7.427 -0.736 1.00 33.41 H new ATOM 0 HB3 TRP A 6 8.676 -8.965 -1.469 1.00 33.41 H new ATOM 0 HD1 TRP A 6 7.325 -11.055 -0.673 1.00 1.12 H new ATOM 0 HE1 TRP A 6 5.535 -11.511 1.125 1.00 44.55 H new ATOM 0 HE3 TRP A 6 7.452 -6.548 1.760 1.00 75.32 H new ATOM 0 HZ2 TRP A 6 4.306 -10.082 3.319 1.00 60.34 H new ATOM 0 HZ3 TRP A 6 5.947 -6.111 3.677 1.00 34.45 H new ATOM 0 HH2 TRP A 6 4.376 -7.868 4.468 1.00 61.53 H new ATOM 123 N LYS A 7 10.546 -10.725 -0.382 1.00 5.03 N ATOM 124 CA LYS A 7 11.368 -11.844 -0.818 1.00 10.53 C ATOM 125 C LYS A 7 10.495 -12.975 -1.374 1.00 73.35 C ATOM 126 O LYS A 7 9.313 -13.065 -1.042 1.00 14.52 O ATOM 127 CB LYS A 7 12.297 -12.293 0.334 1.00 64.53 C ATOM 128 CG LYS A 7 11.559 -12.562 1.669 1.00 45.51 C ATOM 129 CD LYS A 7 12.093 -13.763 2.465 1.00 22.03 C ATOM 130 CE LYS A 7 11.688 -15.096 1.813 1.00 43.21 C ATOM 131 NZ LYS A 7 12.053 -16.262 2.632 1.00 62.12 N1+ ATOM 0 H LYS A 7 9.645 -11.023 -0.008 1.00 5.03 H new ATOM 0 HA LYS A 7 12.012 -11.531 -1.640 1.00 10.53 H new ATOM 0 HB2 LYS A 7 12.822 -13.199 0.032 1.00 64.53 H new ATOM 0 HB3 LYS A 7 13.054 -11.526 0.497 1.00 64.53 H new ATOM 0 HG2 LYS A 7 11.627 -11.671 2.292 1.00 45.51 H new ATOM 0 HG3 LYS A 7 10.502 -12.724 1.458 1.00 45.51 H new ATOM 0 HD2 LYS A 7 13.179 -13.704 2.530 1.00 22.03 H new ATOM 0 HD3 LYS A 7 11.710 -13.724 3.485 1.00 22.03 H new ATOM 0 HE2 LYS A 7 10.612 -15.100 1.642 1.00 43.21 H new ATOM 0 HE3 LYS A 7 12.166 -15.179 0.837 1.00 43.21 H new ATOM 0 HZ1 LYS A 7 11.758 -17.133 2.147 1.00 62.12 H new ATOM 0 HZ2 LYS A 7 13.083 -16.277 2.775 1.00 62.12 H new ATOM 0 HZ3 LYS A 7 11.577 -16.201 3.554 1.00 62.12 H new ATOM 145 N TRP A 8 11.104 -13.869 -2.165 1.00 25.42 N ATOM 146 CA TRP A 8 10.502 -15.074 -2.739 1.00 1.54 C ATOM 147 C TRP A 8 9.878 -15.983 -1.666 1.00 22.23 C ATOM 148 O TRP A 8 10.528 -16.334 -0.678 1.00 32.13 O ATOM 149 CB TRP A 8 11.549 -15.847 -3.569 1.00 54.32 C ATOM 150 CG TRP A 8 11.748 -15.363 -4.974 1.00 71.22 C ATOM 151 CD1 TRP A 8 11.263 -15.980 -6.077 1.00 54.22 C ATOM 152 CD2 TRP A 8 12.468 -14.185 -5.457 1.00 43.22 C ATOM 153 NE1 TRP A 8 11.619 -15.263 -7.200 1.00 53.12 N ATOM 154 CE2 TRP A 8 12.357 -14.145 -6.881 1.00 61.44 C ATOM 155 CE3 TRP A 8 13.208 -13.143 -4.846 1.00 22.23 C ATOM 156 CZ2 TRP A 8 12.935 -13.122 -7.654 1.00 23.22 C ATOM 157 CZ3 TRP A 8 13.790 -12.109 -5.610 1.00 24.30 C ATOM 158 CH2 TRP A 8 13.653 -12.097 -7.012 1.00 71.34 C ATOM 0 H TRP A 8 12.082 -13.763 -2.434 1.00 25.42 H new ATOM 0 HA TRP A 8 9.691 -14.755 -3.394 1.00 1.54 H new ATOM 0 HB2 TRP A 8 12.506 -15.800 -3.049 1.00 54.32 H new ATOM 0 HB3 TRP A 8 11.256 -16.896 -3.603 1.00 54.32 H new ATOM 0 HD1 TRP A 8 10.686 -16.893 -6.077 1.00 54.22 H new ATOM 0 HE1 TRP A 8 11.366 -15.529 -8.152 1.00 53.12 H new ATOM 0 HE3 TRP A 8 13.329 -13.140 -3.773 1.00 22.23 H new ATOM 0 HZ2 TRP A 8 12.829 -13.123 -8.729 1.00 23.22 H new ATOM 0 HZ3 TRP A 8 14.343 -11.323 -5.117 1.00 24.30 H new ATOM 0 HH2 TRP A 8 14.098 -11.303 -7.593 1.00 71.34 H new ATOM 169 N THR A 9 8.613 -16.349 -1.873 1.00 25.21 N ATOM 170 CA THR A 9 7.726 -16.986 -0.907 1.00 12.20 C ATOM 171 C THR A 9 6.921 -18.056 -1.680 1.00 41.15 C ATOM 172 O THR A 9 5.771 -17.816 -2.041 1.00 51.33 O ATOM 173 CB THR A 9 7.001 -15.835 -0.139 1.00 24.02 C ATOM 174 OG1 THR A 9 6.357 -16.318 1.061 1.00 31.33 O ATOM 175 CG2 THR A 9 6.110 -14.883 -0.968 1.00 64.25 C ATOM 0 H THR A 9 8.156 -16.199 -2.773 1.00 25.21 H new ATOM 0 HA THR A 9 8.178 -17.564 -0.101 1.00 12.20 H new ATOM 0 HB THR A 9 7.816 -15.171 0.150 1.00 24.02 H new ATOM 0 HG1 THR A 9 5.915 -15.572 1.518 1.00 31.33 H new ATOM 0 HG21 THR A 9 5.669 -14.133 -0.311 1.00 64.25 H new ATOM 0 HG22 THR A 9 6.715 -14.389 -1.728 1.00 64.25 H new ATOM 0 HG23 THR A 9 5.317 -15.455 -1.450 1.00 64.25 H new