USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=4 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 Set 1.1: A 5 LYS NZ :NH3+ -106:sc= 1.13 (180deg=-1.46!) USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 ILE N :NH3+ -112:sc= 0.136 (180deg=-0.182) USER MOD Single : A 7 LYS NZ :NH3+ -112:sc= 2.47 (180deg=0.218) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 4.752 1.084 -4.588 1.00 33.32 N1+ ATOM 2 CA ILE A 1 4.812 -0.346 -4.943 1.00 54.53 C ATOM 3 C ILE A 1 4.704 -1.165 -3.650 1.00 61.11 C ATOM 4 O ILE A 1 4.739 -0.573 -2.574 1.00 5.25 O ATOM 5 CB ILE A 1 6.092 -0.660 -5.770 1.00 40.12 C ATOM 6 CG1 ILE A 1 7.414 -0.332 -5.028 1.00 32.11 C ATOM 7 CG2 ILE A 1 6.034 0.021 -7.153 1.00 24.31 C ATOM 8 CD1 ILE A 1 8.670 -0.861 -5.736 1.00 34.13 C ATOM 0 H1 ILE A 1 3.865 1.493 -4.945 1.00 33.32 H new ATOM 0 H2 ILE A 1 4.789 1.187 -3.554 1.00 33.32 H new ATOM 0 H3 ILE A 1 5.560 1.582 -5.014 1.00 33.32 H new ATOM 0 HA ILE A 1 3.978 -0.620 -5.590 1.00 54.53 H new ATOM 0 HB ILE A 1 6.102 -1.740 -5.913 1.00 40.12 H new ATOM 0 HG12 ILE A 1 7.499 0.749 -4.917 1.00 32.11 H new ATOM 0 HG13 ILE A 1 7.370 -0.753 -4.024 1.00 32.11 H new ATOM 0 HG21 ILE A 1 6.940 -0.213 -7.712 1.00 24.31 H new ATOM 0 HG22 ILE A 1 5.165 -0.342 -7.701 1.00 24.31 H new ATOM 0 HG23 ILE A 1 5.956 1.101 -7.024 1.00 24.31 H new ATOM 0 HD11 ILE A 1 9.554 -0.593 -5.158 1.00 34.13 H new ATOM 0 HD12 ILE A 1 8.609 -1.946 -5.823 1.00 34.13 H new ATOM 0 HD13 ILE A 1 8.740 -0.420 -6.731 1.00 34.13 H new ATOM 20 N LEU A 2 4.577 -2.494 -3.741 1.00 33.43 N ATOM 21 CA LEU A 2 4.576 -3.395 -2.585 1.00 2.13 C ATOM 22 C LEU A 2 6.032 -3.614 -2.109 1.00 60.11 C ATOM 23 O LEU A 2 6.945 -3.529 -2.937 1.00 73.45 O ATOM 24 CB LEU A 2 4.002 -4.767 -3.021 1.00 31.44 C ATOM 25 CG LEU A 2 2.460 -4.845 -3.106 1.00 63.14 C ATOM 26 CD1 LEU A 2 1.862 -4.033 -4.268 1.00 3.41 C ATOM 27 CD2 LEU A 2 2.004 -6.309 -3.207 1.00 0.33 C ATOM 0 H LEU A 2 4.471 -2.979 -4.632 1.00 33.43 H new ATOM 0 HA LEU A 2 3.976 -2.962 -1.784 1.00 2.13 H new ATOM 0 HB2 LEU A 2 4.416 -5.021 -3.997 1.00 31.44 H new ATOM 0 HB3 LEU A 2 4.349 -5.526 -2.320 1.00 31.44 H new ATOM 0 HG LEU A 2 2.086 -4.395 -2.186 1.00 63.14 H new ATOM 0 HD11 LEU A 2 0.777 -4.136 -4.263 1.00 3.41 H new ATOM 0 HD12 LEU A 2 2.127 -2.982 -4.152 1.00 3.41 H new ATOM 0 HD13 LEU A 2 2.258 -4.405 -5.213 1.00 3.41 H new ATOM 0 HD21 LEU A 2 0.916 -6.348 -3.266 1.00 0.33 H new ATOM 0 HD22 LEU A 2 2.432 -6.763 -4.101 1.00 0.33 H new ATOM 0 HD23 LEU A 2 2.339 -6.856 -2.326 1.00 0.33 H new ATOM 39 N PRO A 3 6.273 -3.917 -0.814 1.00 60.51 N ATOM 40 CA PRO A 3 7.616 -4.217 -0.304 1.00 64.32 C ATOM 41 C PRO A 3 8.073 -5.601 -0.792 1.00 50.42 C ATOM 42 O PRO A 3 7.376 -6.596 -0.601 1.00 30.13 O ATOM 43 CB PRO A 3 7.476 -4.154 1.225 1.00 71.00 C ATOM 44 CG PRO A 3 6.015 -4.484 1.499 1.00 44.34 C ATOM 45 CD PRO A 3 5.270 -3.997 0.253 1.00 55.53 C ATOM 0 HA PRO A 3 8.374 -3.517 -0.657 1.00 64.32 H new ATOM 0 HB2 PRO A 3 8.140 -4.868 1.712 1.00 71.00 H new ATOM 0 HB3 PRO A 3 7.736 -3.166 1.605 1.00 71.00 H new ATOM 0 HG2 PRO A 3 5.872 -5.553 1.654 1.00 44.34 H new ATOM 0 HG3 PRO A 3 5.657 -3.981 2.397 1.00 44.34 H new ATOM 0 HD2 PRO A 3 4.469 -4.685 -0.016 1.00 55.53 H new ATOM 0 HD3 PRO A 3 4.810 -3.025 0.429 1.00 55.53 H new ATOM 53 N TRP A 4 9.252 -5.660 -1.425 1.00 61.53 N ATOM 54 CA TRP A 4 9.771 -6.835 -2.132 1.00 71.12 C ATOM 55 C TRP A 4 10.141 -7.996 -1.186 1.00 64.35 C ATOM 56 O TRP A 4 10.118 -9.156 -1.609 1.00 13.23 O ATOM 57 CB TRP A 4 11.024 -6.387 -2.919 1.00 13.51 C ATOM 58 CG TRP A 4 11.497 -7.293 -4.018 1.00 61.30 C ATOM 59 CD1 TRP A 4 10.891 -7.434 -5.218 1.00 14.13 C ATOM 60 CD2 TRP A 4 12.683 -8.146 -4.070 1.00 23.02 C ATOM 61 NE1 TRP A 4 11.610 -8.312 -6.003 1.00 1.42 N ATOM 62 CE2 TRP A 4 12.743 -8.761 -5.361 1.00 73.44 C ATOM 63 CE3 TRP A 4 13.722 -8.466 -3.165 1.00 74.22 C ATOM 64 CZ2 TRP A 4 13.778 -9.632 -5.736 1.00 0.30 C ATOM 65 CZ3 TRP A 4 14.762 -9.350 -3.525 1.00 24.13 C ATOM 66 CH2 TRP A 4 14.789 -9.934 -4.806 1.00 33.03 C ATOM 0 H TRP A 4 9.890 -4.865 -1.459 1.00 61.53 H new ATOM 0 HA TRP A 4 8.990 -7.215 -2.790 1.00 71.12 H new ATOM 0 HB2 TRP A 4 10.820 -5.407 -3.351 1.00 13.51 H new ATOM 0 HB3 TRP A 4 11.842 -6.259 -2.210 1.00 13.51 H new ATOM 0 HD1 TRP A 4 9.981 -6.935 -5.517 1.00 14.13 H new ATOM 0 HE1 TRP A 4 11.336 -8.594 -6.944 1.00 1.42 H new ATOM 0 HE3 TRP A 4 13.720 -8.025 -2.179 1.00 74.22 H new ATOM 0 HZ2 TRP A 4 13.798 -10.064 -6.725 1.00 0.30 H new ATOM 0 HZ3 TRP A 4 15.542 -9.580 -2.814 1.00 24.13 H new ATOM 0 HH2 TRP A 4 15.585 -10.613 -5.074 1.00 33.03 H new ATOM 77 N LYS A 5 10.489 -7.651 0.068 1.00 51.43 N ATOM 78 CA LYS A 5 10.879 -8.481 1.213 1.00 30.10 C ATOM 79 C LYS A 5 12.175 -9.285 0.970 1.00 34.24 C ATOM 80 O LYS A 5 12.594 -9.504 -0.166 1.00 4.12 O ATOM 81 CB LYS A 5 9.730 -9.423 1.653 1.00 53.45 C ATOM 82 CG LYS A 5 8.500 -8.731 2.280 1.00 74.44 C ATOM 83 CD LYS A 5 7.536 -9.793 2.839 1.00 32.22 C ATOM 84 CE LYS A 5 6.255 -9.290 3.533 1.00 71.12 C ATOM 85 NZ LYS A 5 5.447 -10.418 4.062 1.00 60.44 N1+ ATOM 0 H LYS A 5 10.504 -6.665 0.328 1.00 51.43 H new ATOM 0 HA LYS A 5 11.088 -7.783 2.024 1.00 30.10 H new ATOM 0 HB2 LYS A 5 9.400 -9.993 0.785 1.00 53.45 H new ATOM 0 HB3 LYS A 5 10.127 -10.139 2.372 1.00 53.45 H new ATOM 0 HG2 LYS A 5 8.816 -8.058 3.077 1.00 74.44 H new ATOM 0 HG3 LYS A 5 7.992 -8.123 1.532 1.00 74.44 H new ATOM 0 HD2 LYS A 5 7.240 -10.446 2.018 1.00 32.22 H new ATOM 0 HD3 LYS A 5 8.087 -10.407 3.552 1.00 32.22 H new ATOM 0 HE2 LYS A 5 6.521 -8.617 4.348 1.00 71.12 H new ATOM 0 HE3 LYS A 5 5.659 -8.713 2.826 1.00 71.12 H new ATOM 0 HZ1 LYS A 5 4.611 -10.558 3.460 1.00 60.44 H new ATOM 0 HZ2 LYS A 5 6.021 -11.285 4.065 1.00 60.44 H new ATOM 0 HZ3 LYS A 5 5.142 -10.202 5.033 1.00 60.44 H new ATOM 99 N TRP A 6 12.743 -9.866 2.034 1.00 10.01 N ATOM 100 CA TRP A 6 13.797 -10.892 1.998 1.00 33.32 C ATOM 101 C TRP A 6 13.208 -12.282 1.621 1.00 41.55 C ATOM 102 O TRP A 6 13.656 -13.320 2.091 1.00 40.21 O ATOM 103 CB TRP A 6 14.501 -10.935 3.378 1.00 33.41 C ATOM 104 CG TRP A 6 13.644 -11.101 4.602 1.00 50.45 C ATOM 105 CD1 TRP A 6 13.513 -12.244 5.311 1.00 1.12 C ATOM 106 CD2 TRP A 6 12.810 -10.110 5.284 1.00 13.01 C ATOM 107 NE1 TRP A 6 12.650 -12.035 6.367 1.00 44.55 N ATOM 108 CE2 TRP A 6 12.170 -10.745 6.394 1.00 71.24 C ATOM 109 CE3 TRP A 6 12.536 -8.733 5.093 1.00 75.32 C ATOM 110 CZ2 TRP A 6 11.276 -10.067 7.238 1.00 60.34 C ATOM 111 CZ3 TRP A 6 11.645 -8.039 5.938 1.00 34.45 C ATOM 112 CH2 TRP A 6 11.009 -8.706 7.005 1.00 61.53 C ATOM 0 H TRP A 6 12.470 -9.624 2.986 1.00 10.01 H new ATOM 0 HA TRP A 6 14.528 -10.637 1.231 1.00 33.32 H new ATOM 0 HB2 TRP A 6 15.221 -11.754 3.361 1.00 33.41 H new ATOM 0 HB3 TRP A 6 15.070 -10.012 3.491 1.00 33.41 H new ATOM 0 HD1 TRP A 6 14.008 -13.177 5.086 1.00 1.12 H new ATOM 0 HE1 TRP A 6 12.397 -12.752 7.047 1.00 44.55 H new ATOM 0 HE3 TRP A 6 13.019 -8.204 4.284 1.00 75.32 H new ATOM 0 HZ2 TRP A 6 10.799 -10.585 8.057 1.00 60.34 H new ATOM 0 HZ3 TRP A 6 11.449 -6.991 5.767 1.00 34.45 H new ATOM 0 HH2 TRP A 6 10.318 -8.173 7.642 1.00 61.53 H new ATOM 123 N LYS A 7 12.138 -12.288 0.812 1.00 5.03 N ATOM 124 CA LYS A 7 11.408 -13.435 0.261 1.00 10.53 C ATOM 125 C LYS A 7 10.399 -14.052 1.240 1.00 73.35 C ATOM 126 O LYS A 7 9.671 -14.979 0.893 1.00 14.52 O ATOM 127 CB LYS A 7 12.290 -14.405 -0.551 1.00 64.53 C ATOM 128 CG LYS A 7 13.134 -13.743 -1.673 1.00 45.51 C ATOM 129 CD LYS A 7 12.349 -13.034 -2.803 1.00 22.03 C ATOM 130 CE LYS A 7 12.027 -11.555 -2.502 1.00 43.21 C ATOM 131 NZ LYS A 7 11.311 -10.874 -3.588 1.00 62.12 N1+ ATOM 0 H LYS A 7 11.726 -11.409 0.500 1.00 5.03 H new ATOM 0 HA LYS A 7 10.752 -13.039 -0.514 1.00 10.53 H new ATOM 0 HB2 LYS A 7 12.964 -14.919 0.134 1.00 64.53 H new ATOM 0 HB3 LYS A 7 11.650 -15.165 -0.999 1.00 64.53 H new ATOM 0 HG2 LYS A 7 13.801 -13.014 -1.213 1.00 45.51 H new ATOM 0 HG3 LYS A 7 13.763 -14.510 -2.124 1.00 45.51 H new ATOM 0 HD2 LYS A 7 12.927 -13.090 -3.725 1.00 22.03 H new ATOM 0 HD3 LYS A 7 11.417 -13.571 -2.978 1.00 22.03 H new ATOM 0 HE2 LYS A 7 11.427 -11.501 -1.593 1.00 43.21 H new ATOM 0 HE3 LYS A 7 12.957 -11.023 -2.302 1.00 43.21 H new ATOM 0 HZ1 LYS A 7 11.930 -10.156 -4.015 1.00 62.12 H new ATOM 0 HZ2 LYS A 7 11.036 -11.569 -4.312 1.00 62.12 H new ATOM 0 HZ3 LYS A 7 10.459 -10.415 -3.208 1.00 62.12 H new ATOM 145 N TRP A 8 10.246 -13.413 2.406 1.00 25.42 N ATOM 146 CA TRP A 8 9.279 -13.620 3.491 1.00 1.54 C ATOM 147 C TRP A 8 7.818 -13.291 3.081 1.00 22.23 C ATOM 148 O TRP A 8 7.028 -12.757 3.865 1.00 32.13 O ATOM 149 CB TRP A 8 9.769 -12.733 4.654 1.00 54.32 C ATOM 150 CG TRP A 8 9.308 -13.067 6.037 1.00 71.22 C ATOM 151 CD1 TRP A 8 8.397 -12.375 6.760 1.00 54.22 C ATOM 152 CD2 TRP A 8 9.800 -14.122 6.913 1.00 43.22 C ATOM 153 NE1 TRP A 8 8.274 -12.949 8.009 1.00 53.12 N ATOM 154 CE2 TRP A 8 9.124 -14.023 8.166 1.00 61.44 C ATOM 155 CE3 TRP A 8 10.768 -15.147 6.783 1.00 22.23 C ATOM 156 CZ2 TRP A 8 9.384 -14.901 9.232 1.00 23.22 C ATOM 157 CZ3 TRP A 8 11.041 -16.030 7.847 1.00 24.30 C ATOM 158 CH2 TRP A 8 10.350 -15.910 9.069 1.00 71.34 C ATOM 0 H TRP A 8 10.875 -12.644 2.639 1.00 25.42 H new ATOM 0 HA TRP A 8 9.239 -14.672 3.774 1.00 1.54 H new ATOM 0 HB2 TRP A 8 10.859 -12.752 4.652 1.00 54.32 H new ATOM 0 HB3 TRP A 8 9.468 -11.707 4.441 1.00 54.32 H new ATOM 0 HD1 TRP A 8 7.852 -11.509 6.414 1.00 54.22 H new ATOM 0 HE1 TRP A 8 7.632 -12.618 8.729 1.00 53.12 H new ATOM 0 HE3 TRP A 8 11.306 -15.254 5.853 1.00 22.23 H new ATOM 0 HZ2 TRP A 8 8.849 -14.802 10.165 1.00 23.22 H new ATOM 0 HZ3 TRP A 8 11.785 -16.804 7.725 1.00 24.30 H new ATOM 0 HH2 TRP A 8 10.562 -16.592 9.879 1.00 71.34 H new ATOM 169 N THR A 9 7.476 -13.554 1.816 1.00 25.21 N ATOM 170 CA THR A 9 6.150 -13.780 1.261 1.00 12.20 C ATOM 171 C THR A 9 6.365 -14.517 -0.083 1.00 41.15 C ATOM 172 O THR A 9 6.523 -13.863 -1.114 1.00 51.33 O ATOM 173 CB THR A 9 5.266 -12.485 1.237 1.00 24.02 C ATOM 174 OG1 THR A 9 3.942 -12.740 1.731 1.00 31.33 O ATOM 175 CG2 THR A 9 5.189 -11.590 -0.013 1.00 64.25 C ATOM 0 H THR A 9 8.192 -13.619 1.092 1.00 25.21 H new ATOM 0 HA THR A 9 5.535 -14.418 1.896 1.00 12.20 H new ATOM 0 HB THR A 9 5.866 -11.865 1.903 1.00 24.02 H new ATOM 0 HG1 THR A 9 3.418 -11.912 1.704 1.00 31.33 H new ATOM 0 HG21 THR A 9 4.524 -10.749 0.182 1.00 64.25 H new ATOM 0 HG22 THR A 9 6.184 -11.217 -0.255 1.00 64.25 H new ATOM 0 HG23 THR A 9 4.805 -12.170 -0.852 1.00 64.25 H new