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 Single : A 1 ILE N :NH3+ -144:sc= -0.0184 (180deg=-0.321) USER MOD Single : A 5 LYS NZ :NH3+ 174:sc= 1.12 (180deg=0.94) USER MOD Single : A 7 LYS NZ :NH3+ -137:sc= 0.339 (180deg=-0.133) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.723 1.223 0.254 1.00 33.32 N1+ ATOM 2 CA ILE A 1 2.130 0.355 -0.866 1.00 54.53 C ATOM 3 C ILE A 1 3.564 -0.100 -0.559 1.00 61.11 C ATOM 4 O ILE A 1 4.253 0.626 0.152 1.00 5.25 O ATOM 5 CB ILE A 1 2.022 1.122 -2.218 1.00 40.12 C ATOM 6 CG1 ILE A 1 0.652 1.817 -2.429 1.00 32.11 C ATOM 7 CG2 ILE A 1 2.376 0.259 -3.449 1.00 24.31 C ATOM 8 CD1 ILE A 1 -0.565 0.876 -2.437 1.00 34.13 C ATOM 0 H1 ILE A 1 0.714 1.077 0.458 1.00 33.32 H new ATOM 0 H2 ILE A 1 2.284 0.987 1.097 1.00 33.32 H new ATOM 0 H3 ILE A 1 1.884 2.218 -0.002 1.00 33.32 H new ATOM 0 HA ILE A 1 1.479 -0.513 -0.968 1.00 54.53 H new ATOM 0 HB ILE A 1 2.779 1.902 -2.133 1.00 40.12 H new ATOM 0 HG12 ILE A 1 0.513 2.558 -1.642 1.00 32.11 H new ATOM 0 HG13 ILE A 1 0.679 2.358 -3.375 1.00 32.11 H new ATOM 0 HG21 ILE A 1 2.279 0.859 -4.354 1.00 24.31 H new ATOM 0 HG22 ILE A 1 3.402 -0.099 -3.360 1.00 24.31 H new ATOM 0 HG23 ILE A 1 1.698 -0.593 -3.503 1.00 24.31 H new ATOM 0 HD11 ILE A 1 -1.474 1.458 -2.591 1.00 34.13 H new ATOM 0 HD12 ILE A 1 -0.458 0.150 -3.243 1.00 34.13 H new ATOM 0 HD13 ILE A 1 -0.626 0.353 -1.483 1.00 34.13 H new ATOM 20 N LEU A 2 4.008 -1.261 -1.056 1.00 33.43 N ATOM 21 CA LEU A 2 5.370 -1.773 -0.889 1.00 2.13 C ATOM 22 C LEU A 2 5.747 -2.475 -2.209 1.00 60.11 C ATOM 23 O LEU A 2 5.333 -3.618 -2.397 1.00 73.45 O ATOM 24 CB LEU A 2 5.428 -2.664 0.382 1.00 31.44 C ATOM 25 CG LEU A 2 6.829 -3.023 0.936 1.00 63.14 C ATOM 26 CD1 LEU A 2 7.637 -3.971 0.038 1.00 3.41 C ATOM 27 CD2 LEU A 2 7.654 -1.787 1.332 1.00 0.33 C ATOM 0 H LEU A 2 3.412 -1.886 -1.600 1.00 33.43 H new ATOM 0 HA LEU A 2 6.113 -0.994 -0.715 1.00 2.13 H new ATOM 0 HB2 LEU A 2 4.872 -2.160 1.173 1.00 31.44 H new ATOM 0 HB3 LEU A 2 4.903 -3.594 0.166 1.00 31.44 H new ATOM 0 HG LEU A 2 6.618 -3.580 1.849 1.00 63.14 H new ATOM 0 HD11 LEU A 2 8.605 -4.172 0.498 1.00 3.41 H new ATOM 0 HD12 LEU A 2 7.093 -4.907 -0.085 1.00 3.41 H new ATOM 0 HD13 LEU A 2 7.788 -3.508 -0.937 1.00 3.41 H new ATOM 0 HD21 LEU A 2 8.625 -2.104 1.713 1.00 0.33 H new ATOM 0 HD22 LEU A 2 7.797 -1.150 0.459 1.00 0.33 H new ATOM 0 HD23 LEU A 2 7.126 -1.229 2.105 1.00 0.33 H new ATOM 39 N PRO A 3 6.463 -1.823 -3.151 1.00 60.51 N ATOM 40 CA PRO A 3 6.695 -2.350 -4.509 1.00 64.32 C ATOM 41 C PRO A 3 7.832 -3.399 -4.622 1.00 50.42 C ATOM 42 O PRO A 3 8.475 -3.481 -5.663 1.00 30.13 O ATOM 43 CB PRO A 3 6.985 -1.085 -5.341 1.00 71.00 C ATOM 44 CG PRO A 3 7.663 -0.141 -4.361 1.00 44.34 C ATOM 45 CD PRO A 3 6.979 -0.454 -3.030 1.00 55.53 C ATOM 0 HA PRO A 3 5.832 -2.917 -4.857 1.00 64.32 H new ATOM 0 HB2 PRO A 3 7.630 -1.307 -6.191 1.00 71.00 H new ATOM 0 HB3 PRO A 3 6.068 -0.652 -5.741 1.00 71.00 H new ATOM 0 HG2 PRO A 3 8.737 -0.318 -4.311 1.00 44.34 H new ATOM 0 HG3 PRO A 3 7.525 0.902 -4.648 1.00 44.34 H new ATOM 0 HD2 PRO A 3 7.683 -0.374 -2.202 1.00 55.53 H new ATOM 0 HD3 PRO A 3 6.172 0.251 -2.831 1.00 55.53 H new ATOM 53 N TRP A 4 8.059 -4.235 -3.597 1.00 61.53 N ATOM 54 CA TRP A 4 9.123 -5.245 -3.575 1.00 71.12 C ATOM 55 C TRP A 4 8.543 -6.643 -3.351 1.00 64.35 C ATOM 56 O TRP A 4 8.186 -7.305 -4.324 1.00 13.23 O ATOM 57 CB TRP A 4 10.278 -4.870 -2.621 1.00 13.51 C ATOM 58 CG TRP A 4 11.255 -3.870 -3.160 1.00 61.30 C ATOM 59 CD1 TRP A 4 12.323 -4.174 -3.932 1.00 14.13 C ATOM 60 CD2 TRP A 4 11.291 -2.421 -2.976 1.00 23.02 C ATOM 61 NE1 TRP A 4 13.003 -3.018 -4.252 1.00 1.42 N ATOM 62 CE2 TRP A 4 12.414 -1.906 -3.694 1.00 73.44 C ATOM 63 CE3 TRP A 4 10.497 -1.484 -2.274 1.00 74.22 C ATOM 64 CZ2 TRP A 4 12.725 -0.536 -3.725 1.00 0.30 C ATOM 65 CZ3 TRP A 4 10.801 -0.106 -2.293 1.00 24.13 C ATOM 66 CH2 TRP A 4 11.910 0.368 -3.021 1.00 33.03 C ATOM 0 H TRP A 4 7.497 -4.226 -2.746 1.00 61.53 H new ATOM 0 HA TRP A 4 9.591 -5.268 -4.559 1.00 71.12 H new ATOM 0 HB2 TRP A 4 9.852 -4.476 -1.698 1.00 13.51 H new ATOM 0 HB3 TRP A 4 10.820 -5.778 -2.359 1.00 13.51 H new ATOM 0 HD1 TRP A 4 12.600 -5.169 -4.249 1.00 14.13 H new ATOM 0 HE1 TRP A 4 13.841 -2.990 -4.832 1.00 1.42 H new ATOM 0 HE3 TRP A 4 9.642 -1.830 -1.713 1.00 74.22 H new ATOM 0 HZ2 TRP A 4 13.579 -0.182 -4.283 1.00 0.30 H new ATOM 0 HZ3 TRP A 4 10.180 0.589 -1.747 1.00 24.13 H new ATOM 0 HH2 TRP A 4 12.134 1.424 -3.038 1.00 33.03 H new ATOM 77 N LYS A 5 8.441 -7.076 -2.084 1.00 51.43 N ATOM 78 CA LYS A 5 8.262 -8.447 -1.576 1.00 30.10 C ATOM 79 C LYS A 5 9.655 -8.997 -1.236 1.00 34.24 C ATOM 80 O LYS A 5 10.413 -9.300 -2.149 1.00 4.12 O ATOM 81 CB LYS A 5 7.452 -9.408 -2.492 1.00 53.45 C ATOM 82 CG LYS A 5 6.009 -8.968 -2.823 1.00 74.44 C ATOM 83 CD LYS A 5 5.395 -9.733 -4.017 1.00 32.22 C ATOM 84 CE LYS A 5 5.510 -9.024 -5.387 1.00 71.12 C ATOM 85 NZ LYS A 5 6.893 -8.951 -5.898 1.00 60.44 N1+ ATOM 0 H LYS A 5 8.486 -6.409 -1.313 1.00 51.43 H new ATOM 0 HA LYS A 5 7.630 -8.391 -0.690 1.00 30.10 H new ATOM 0 HB2 LYS A 5 7.997 -9.532 -3.428 1.00 53.45 H new ATOM 0 HB3 LYS A 5 7.412 -10.387 -2.014 1.00 53.45 H new ATOM 0 HG2 LYS A 5 5.381 -9.116 -1.944 1.00 74.44 H new ATOM 0 HG3 LYS A 5 6.004 -7.900 -3.043 1.00 74.44 H new ATOM 0 HD2 LYS A 5 5.878 -10.708 -4.089 1.00 32.22 H new ATOM 0 HD3 LYS A 5 4.341 -9.914 -3.808 1.00 32.22 H new ATOM 0 HE2 LYS A 5 4.890 -9.551 -6.113 1.00 71.12 H new ATOM 0 HE3 LYS A 5 5.110 -8.014 -5.299 1.00 71.12 H new ATOM 0 HZ1 LYS A 5 6.887 -8.557 -6.861 1.00 60.44 H new ATOM 0 HZ2 LYS A 5 7.461 -8.339 -5.277 1.00 60.44 H new ATOM 0 HZ3 LYS A 5 7.307 -9.905 -5.917 1.00 60.44 H new ATOM 99 N TRP A 6 10.012 -9.088 0.053 1.00 10.01 N ATOM 100 CA TRP A 6 11.376 -9.428 0.484 1.00 33.32 C ATOM 101 C TRP A 6 11.615 -10.945 0.586 1.00 41.55 C ATOM 102 O TRP A 6 12.760 -11.384 0.663 1.00 40.21 O ATOM 103 CB TRP A 6 11.626 -8.815 1.880 1.00 33.41 C ATOM 104 CG TRP A 6 10.768 -9.274 3.028 1.00 50.45 C ATOM 105 CD1 TRP A 6 9.612 -8.697 3.426 1.00 1.12 C ATOM 106 CD2 TRP A 6 11.023 -10.353 3.984 1.00 13.01 C ATOM 107 NE1 TRP A 6 9.129 -9.349 4.544 1.00 44.55 N ATOM 108 CE2 TRP A 6 9.984 -10.346 4.962 1.00 71.24 C ATOM 109 CE3 TRP A 6 12.052 -11.311 4.150 1.00 75.32 C ATOM 110 CZ2 TRP A 6 9.986 -11.214 6.069 1.00 60.34 C ATOM 111 CZ3 TRP A 6 12.067 -12.188 5.255 1.00 34.45 C ATOM 112 CH2 TRP A 6 11.044 -12.131 6.222 1.00 61.53 C ATOM 0 H TRP A 6 9.365 -8.928 0.825 1.00 10.01 H new ATOM 0 HA TRP A 6 12.056 -9.030 -0.269 1.00 33.32 H new ATOM 0 HB2 TRP A 6 12.666 -9.007 2.145 1.00 33.41 H new ATOM 0 HB3 TRP A 6 11.513 -7.734 1.793 1.00 33.41 H new ATOM 0 HD1 TRP A 6 9.138 -7.855 2.944 1.00 1.12 H new ATOM 0 HE1 TRP A 6 8.248 -9.121 5.004 1.00 44.55 H new ATOM 0 HE3 TRP A 6 12.842 -11.372 3.416 1.00 75.32 H new ATOM 0 HZ2 TRP A 6 9.186 -11.178 6.793 1.00 60.34 H new ATOM 0 HZ3 TRP A 6 12.866 -12.906 5.360 1.00 34.45 H new ATOM 0 HH2 TRP A 6 11.071 -12.789 7.078 1.00 61.53 H new ATOM 123 N LYS A 7 10.551 -11.760 0.617 1.00 5.03 N ATOM 124 CA LYS A 7 10.656 -13.213 0.680 1.00 10.53 C ATOM 125 C LYS A 7 10.818 -13.751 -0.746 1.00 73.35 C ATOM 126 O LYS A 7 9.832 -14.013 -1.432 1.00 14.52 O ATOM 127 CB LYS A 7 9.386 -13.810 1.327 1.00 64.53 C ATOM 128 CG LYS A 7 9.373 -13.646 2.857 1.00 45.51 C ATOM 129 CD LYS A 7 8.323 -14.543 3.537 1.00 22.03 C ATOM 130 CE LYS A 7 8.433 -14.573 5.071 1.00 43.21 C ATOM 131 NZ LYS A 7 9.699 -15.189 5.517 1.00 62.12 N1+ ATOM 0 H LYS A 7 9.589 -11.421 0.599 1.00 5.03 H new ATOM 0 HA LYS A 7 11.517 -13.496 1.286 1.00 10.53 H new ATOM 0 HB2 LYS A 7 8.505 -13.326 0.905 1.00 64.53 H new ATOM 0 HB3 LYS A 7 9.318 -14.869 1.077 1.00 64.53 H new ATOM 0 HG2 LYS A 7 10.360 -13.884 3.253 1.00 45.51 H new ATOM 0 HG3 LYS A 7 9.172 -12.604 3.106 1.00 45.51 H new ATOM 0 HD2 LYS A 7 7.328 -14.196 3.260 1.00 22.03 H new ATOM 0 HD3 LYS A 7 8.424 -15.559 3.155 1.00 22.03 H new ATOM 0 HE2 LYS A 7 8.366 -13.557 5.460 1.00 43.21 H new ATOM 0 HE3 LYS A 7 7.592 -15.129 5.485 1.00 43.21 H new ATOM 0 HZ1 LYS A 7 9.511 -15.829 6.315 1.00 62.12 H new ATOM 0 HZ2 LYS A 7 10.119 -15.727 4.732 1.00 62.12 H new ATOM 0 HZ3 LYS A 7 10.360 -14.445 5.819 1.00 62.12 H new ATOM 145 N TRP A 8 12.078 -13.912 -1.160 1.00 25.42 N ATOM 146 CA TRP A 8 12.491 -14.401 -2.479 1.00 1.54 C ATOM 147 C TRP A 8 12.251 -15.913 -2.665 1.00 22.23 C ATOM 148 O TRP A 8 12.316 -16.407 -3.785 1.00 32.13 O ATOM 149 CB TRP A 8 13.992 -14.085 -2.670 1.00 54.32 C ATOM 150 CG TRP A 8 14.311 -13.358 -3.939 1.00 71.22 C ATOM 151 CD1 TRP A 8 14.988 -13.865 -4.993 1.00 54.22 C ATOM 152 CD2 TRP A 8 13.974 -11.984 -4.298 1.00 43.22 C ATOM 153 NE1 TRP A 8 15.102 -12.899 -5.972 1.00 53.12 N ATOM 154 CE2 TRP A 8 14.500 -11.715 -5.598 1.00 61.44 C ATOM 155 CE3 TRP A 8 13.276 -10.932 -3.657 1.00 22.23 C ATOM 156 CZ2 TRP A 8 14.352 -10.465 -6.224 1.00 23.22 C ATOM 157 CZ3 TRP A 8 13.118 -9.675 -4.276 1.00 24.30 C ATOM 158 CH2 TRP A 8 13.658 -9.439 -5.556 1.00 71.34 C ATOM 0 H TRP A 8 12.873 -13.696 -0.559 1.00 25.42 H new ATOM 0 HA TRP A 8 11.881 -13.896 -3.228 1.00 1.54 H new ATOM 0 HB2 TRP A 8 14.336 -13.487 -1.826 1.00 54.32 H new ATOM 0 HB3 TRP A 8 14.554 -15.019 -2.649 1.00 54.32 H new ATOM 0 HD1 TRP A 8 15.379 -14.870 -5.059 1.00 54.22 H new ATOM 0 HE1 TRP A 8 15.574 -13.043 -6.865 1.00 53.12 H new ATOM 0 HE3 TRP A 8 12.857 -11.095 -2.675 1.00 22.23 H new ATOM 0 HZ2 TRP A 8 14.766 -10.294 -7.207 1.00 23.22 H new ATOM 0 HZ3 TRP A 8 12.580 -8.889 -3.766 1.00 24.30 H new ATOM 0 HH2 TRP A 8 13.540 -8.473 -6.023 1.00 71.34 H new ATOM 169 N THR A 9 11.933 -16.635 -1.582 1.00 25.21 N ATOM 170 CA THR A 9 11.513 -18.030 -1.586 1.00 12.20 C ATOM 171 C THR A 9 10.123 -18.073 -0.912 1.00 41.15 C ATOM 172 O THR A 9 10.024 -18.036 0.321 1.00 51.33 O ATOM 173 CB THR A 9 12.630 -18.921 -0.981 1.00 24.02 C ATOM 174 OG1 THR A 9 12.304 -20.285 -1.304 1.00 31.33 O ATOM 175 CG2 THR A 9 12.890 -18.766 0.535 1.00 64.25 C ATOM 0 H THR A 9 11.965 -16.240 -0.642 1.00 25.21 H new ATOM 0 HA THR A 9 11.383 -18.457 -2.581 1.00 12.20 H new ATOM 0 HB THR A 9 13.570 -18.591 -1.423 1.00 24.02 H new ATOM 0 HG1 THR A 9 12.991 -20.881 -0.938 1.00 31.33 H new ATOM 0 HG21 THR A 9 13.691 -19.440 0.837 1.00 64.25 H new ATOM 0 HG22 THR A 9 13.180 -17.738 0.751 1.00 64.25 H new ATOM 0 HG23 THR A 9 11.982 -19.011 1.087 1.00 64.25 H new