USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 97 hydrogens (5 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 3 TYR OH : rot -77:sc= 1.43 USER MOD Single : A 7 HIS : no HD1:sc= -14.9! C(o=-15!,f=-9.6!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -1.758 -7.271 3.162 1.00 0.00 C HETATM 2 O ACE A 0 -2.858 -6.765 3.256 1.00 0.00 O HETATM 3 CH3 ACE A 0 -1.555 -8.769 3.380 1.00 0.00 C HETATM 0 H1 ACE A 0 -1.145 -9.216 2.475 1.00 0.00 H new HETATM 0 H2 ACE A 0 -0.863 -8.926 4.208 1.00 0.00 H new HETATM 0 H3 ACE A 0 -2.512 -9.236 3.614 1.00 0.00 H new ATOM 7 N ILE A 1 -0.707 -6.555 2.872 1.00 0.00 N ATOM 8 CA ILE A 1 -0.855 -5.091 2.651 1.00 0.00 C ATOM 9 C ILE A 1 -2.049 -4.826 1.732 1.00 0.00 C ATOM 10 O ILE A 1 -3.131 -4.506 2.180 1.00 0.00 O ATOM 11 CB ILE A 1 0.468 -4.641 2.011 1.00 0.00 C ATOM 12 CG1 ILE A 1 1.421 -4.203 3.129 1.00 0.00 C ATOM 13 CG2 ILE A 1 0.237 -3.469 1.037 1.00 0.00 C ATOM 14 CD1 ILE A 1 2.648 -3.518 2.531 1.00 0.00 C ATOM 0 H ILE A 1 0.242 -6.918 2.779 1.00 0.00 H new ATOM 0 HA ILE A 1 -1.046 -4.541 3.573 1.00 0.00 H new ATOM 0 HB ILE A 1 0.896 -5.469 1.446 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.909 -3.522 3.808 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.728 -5.068 3.717 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.188 -3.169 0.597 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -0.446 -3.782 0.247 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -0.195 -2.627 1.577 1.00 0.00 H new ATOM 0 HD11 ILE A 1 3.320 -3.210 3.332 1.00 0.00 H new ATOM 0 HD12 ILE A 1 3.166 -4.212 1.870 1.00 0.00 H new ATOM 0 HD13 ILE A 1 2.335 -2.642 1.963 1.00 0.00 H new ATOM 26 N ASP A 2 -1.847 -4.949 0.451 1.00 0.00 N ATOM 27 CA ASP A 2 -2.948 -4.692 -0.517 1.00 0.00 C ATOM 28 C ASP A 2 -3.415 -3.239 -0.407 1.00 0.00 C ATOM 29 O ASP A 2 -3.213 -2.442 -1.301 1.00 0.00 O ATOM 30 CB ASP A 2 -4.068 -5.651 -0.112 1.00 0.00 C ATOM 31 CG ASP A 2 -4.738 -6.213 -1.367 1.00 0.00 C ATOM 32 OD1 ASP A 2 -4.021 -6.616 -2.268 1.00 0.00 O ATOM 33 OD2 ASP A 2 -5.958 -6.231 -1.405 1.00 0.00 O ATOM 0 H ASP A 2 -0.958 -5.219 0.029 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.636 -4.849 -1.550 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.665 -6.463 0.492 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.802 -5.130 0.503 1.00 0.00 H new ATOM 38 N TYR A 3 -4.048 -2.897 0.675 1.00 0.00 N ATOM 39 CA TYR A 3 -4.543 -1.503 0.842 1.00 0.00 C ATOM 40 C TYR A 3 -3.407 -0.521 1.181 1.00 0.00 C ATOM 41 O TYR A 3 -3.275 0.491 0.533 1.00 0.00 O ATOM 42 CB TYR A 3 -5.585 -1.584 1.962 1.00 0.00 C ATOM 43 CG TYR A 3 -4.918 -1.827 3.291 1.00 0.00 C ATOM 44 CD1 TYR A 3 -4.492 -0.740 4.062 1.00 0.00 C ATOM 45 CD2 TYR A 3 -4.739 -3.132 3.758 1.00 0.00 C ATOM 46 CE1 TYR A 3 -3.884 -0.956 5.300 1.00 0.00 C ATOM 47 CE2 TYR A 3 -4.133 -3.349 5.000 1.00 0.00 C ATOM 48 CZ TYR A 3 -3.706 -2.260 5.768 1.00 0.00 C ATOM 49 OH TYR A 3 -3.111 -2.474 6.995 1.00 0.00 O ATOM 0 H TYR A 3 -4.246 -3.523 1.455 1.00 0.00 H new ATOM 0 HA TYR A 3 -4.973 -1.116 -0.082 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -6.158 -0.657 2.001 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -6.291 -2.387 1.751 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.634 0.267 3.699 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.068 -3.970 3.162 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -3.552 -0.117 5.894 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.995 -4.356 5.366 1.00 0.00 H new ATOM 0 HH TYR A 3 -2.141 -2.359 6.913 1.00 0.00 H new ATOM 59 N TRP A 4 -2.600 -0.812 2.185 1.00 0.00 N ATOM 60 CA TRP A 4 -1.470 0.110 2.584 1.00 0.00 C ATOM 61 C TRP A 4 -1.120 1.080 1.453 1.00 0.00 C ATOM 62 O TRP A 4 -1.085 2.282 1.630 1.00 0.00 O ATOM 63 CB TRP A 4 -0.268 -0.800 2.843 1.00 0.00 C ATOM 64 CG TRP A 4 -0.418 -1.547 4.134 1.00 0.00 C ATOM 65 CD1 TRP A 4 -1.321 -2.521 4.383 1.00 0.00 C ATOM 66 CD2 TRP A 4 0.368 -1.409 5.349 1.00 0.00 C ATOM 67 NE1 TRP A 4 -1.145 -2.979 5.675 1.00 0.00 N ATOM 68 CE2 TRP A 4 -0.117 -2.321 6.312 1.00 0.00 C ATOM 69 CE3 TRP A 4 1.441 -0.583 5.702 1.00 0.00 C ATOM 70 CZ2 TRP A 4 0.445 -2.410 7.584 1.00 0.00 C ATOM 71 CZ3 TRP A 4 2.014 -0.665 6.982 1.00 0.00 C ATOM 72 CH2 TRP A 4 1.515 -1.578 7.922 1.00 0.00 C ATOM 0 H TRP A 4 -2.676 -1.657 2.751 1.00 0.00 H new ATOM 0 HA TRP A 4 -1.749 0.705 3.453 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.161 -1.508 2.021 1.00 0.00 H new ATOM 0 HB3 TRP A 4 0.644 -0.203 2.870 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -2.061 -2.883 3.685 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.707 -3.714 6.104 1.00 0.00 H new ATOM 0 HE3 TRP A 4 1.832 0.123 4.985 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.057 -3.116 8.303 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 2.842 -0.022 7.243 1.00 0.00 H new ATOM 0 HH2 TRP A 4 1.957 -1.638 8.906 1.00 0.00 H new ATOM 83 N LEU A 5 -0.867 0.551 0.292 1.00 0.00 N ATOM 84 CA LEU A 5 -0.520 1.402 -0.880 1.00 0.00 C ATOM 85 C LEU A 5 -1.417 2.648 -0.932 1.00 0.00 C ATOM 86 O LEU A 5 -0.941 3.760 -1.043 1.00 0.00 O ATOM 87 CB LEU A 5 -0.771 0.483 -2.080 1.00 0.00 C ATOM 88 CG LEU A 5 -1.004 1.303 -3.350 1.00 0.00 C ATOM 89 CD1 LEU A 5 0.308 1.955 -3.788 1.00 0.00 C ATOM 90 CD2 LEU A 5 -1.506 0.371 -4.455 1.00 0.00 C ATOM 0 H LEU A 5 -0.886 -0.451 0.101 1.00 0.00 H new ATOM 0 HA LEU A 5 0.503 1.778 -0.849 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.082 -0.180 -2.221 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.637 -0.149 -1.885 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.743 2.081 -3.157 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.140 2.539 -4.693 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.671 2.610 -2.996 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.050 1.182 -3.988 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.676 0.945 -5.366 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.761 -0.401 -4.646 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.440 -0.096 -4.141 1.00 0.00 H new ATOM 102 N ALA A 6 -2.710 2.471 -0.867 1.00 0.00 N ATOM 103 CA ALA A 6 -3.630 3.648 -0.928 1.00 0.00 C ATOM 104 C ALA A 6 -3.919 4.197 0.473 1.00 0.00 C ATOM 105 O ALA A 6 -4.652 5.153 0.633 1.00 0.00 O ATOM 106 CB ALA A 6 -4.913 3.107 -1.558 1.00 0.00 C ATOM 0 H ALA A 6 -3.170 1.565 -0.775 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.197 4.470 -1.498 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.645 3.910 -1.640 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.693 2.714 -2.551 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.317 2.310 -0.934 1.00 0.00 H new ATOM 112 N HIS A 7 -3.365 3.599 1.492 1.00 0.00 N ATOM 113 CA HIS A 7 -3.631 4.091 2.873 1.00 0.00 C ATOM 114 C HIS A 7 -2.322 4.512 3.544 1.00 0.00 C ATOM 115 O HIS A 7 -1.960 4.011 4.591 1.00 0.00 O ATOM 116 CB HIS A 7 -4.256 2.901 3.613 1.00 0.00 C ATOM 117 CG HIS A 7 -5.335 2.263 2.771 1.00 0.00 C ATOM 118 ND1 HIS A 7 -6.573 1.915 3.295 1.00 0.00 N ATOM 119 CD2 HIS A 7 -5.370 1.878 1.454 1.00 0.00 C ATOM 120 CE1 HIS A 7 -7.286 1.345 2.303 1.00 0.00 C ATOM 121 NE2 HIS A 7 -6.599 1.304 1.166 1.00 0.00 N ATOM 0 H HIS A 7 -2.742 2.794 1.428 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.288 4.961 2.879 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.486 2.166 3.847 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.676 3.235 4.562 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.562 2.003 0.748 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -8.292 0.968 2.418 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.910 0.929 0.270 1.00 0.00 H new ATOM 130 N LYS A 8 -1.608 5.429 2.951 1.00 0.00 N ATOM 131 CA LYS A 8 -0.322 5.881 3.555 1.00 0.00 C ATOM 132 C LYS A 8 -0.476 7.291 4.131 1.00 0.00 C ATOM 133 O LYS A 8 -1.525 7.662 4.619 1.00 0.00 O ATOM 134 CB LYS A 8 0.680 5.880 2.400 1.00 0.00 C ATOM 135 CG LYS A 8 0.609 4.542 1.663 1.00 0.00 C ATOM 136 CD LYS A 8 1.291 3.459 2.501 1.00 0.00 C ATOM 137 CE LYS A 8 2.783 3.771 2.625 1.00 0.00 C ATOM 138 NZ LYS A 8 3.373 2.575 3.287 1.00 0.00 N ATOM 0 H LYS A 8 -1.859 5.885 2.074 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.001 5.237 4.373 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.460 6.697 1.713 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.688 6.045 2.779 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.431 4.272 1.478 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.095 4.624 0.691 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.836 3.410 3.490 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.150 2.483 2.037 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.233 3.943 1.647 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.950 4.672 3.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.397 2.714 3.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.930 2.440 4.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.205 1.734 2.699 1.00 0.00 H new ATOM 152 N ALA A 9 0.563 8.081 4.079 1.00 0.00 N ATOM 153 CA ALA A 9 0.475 9.466 4.623 1.00 0.00 C ATOM 154 C ALA A 9 -0.841 10.118 4.193 1.00 0.00 C ATOM 155 O ALA A 9 -1.351 11.004 4.851 1.00 0.00 O ATOM 156 CB ALA A 9 1.665 10.206 4.014 1.00 0.00 C ATOM 0 H ALA A 9 1.468 7.827 3.683 1.00 0.00 H new ATOM 0 HA ALA A 9 0.498 9.486 5.713 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.671 11.237 4.367 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.591 9.714 4.313 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.583 10.195 2.927 1.00 0.00 H new ATOM 162 N LEU A 10 -1.396 9.688 3.092 1.00 0.00 N ATOM 163 CA LEU A 10 -2.680 10.284 2.621 1.00 0.00 C ATOM 164 C LEU A 10 -3.790 10.024 3.643 1.00 0.00 C ATOM 165 O LEU A 10 -4.452 10.936 4.099 1.00 0.00 O ATOM 166 CB LEU A 10 -2.985 9.572 1.303 1.00 0.00 C ATOM 167 CG LEU A 10 -4.394 9.941 0.837 1.00 0.00 C ATOM 168 CD1 LEU A 10 -4.377 11.339 0.215 1.00 0.00 C ATOM 169 CD2 LEU A 10 -4.867 8.927 -0.207 1.00 0.00 C ATOM 0 H LEU A 10 -1.016 8.950 2.499 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.613 11.365 2.495 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.254 9.857 0.546 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.905 8.493 1.434 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.072 9.930 1.690 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.381 11.602 -0.117 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.039 12.063 0.956 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.699 11.349 -0.638 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.871 9.189 -0.540 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.188 8.939 -1.059 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.879 7.930 0.234 1.00 0.00 H new ATOM 181 N ALA A 11 -3.997 8.788 4.007 1.00 0.00 N ATOM 182 CA ALA A 11 -5.065 8.472 4.999 1.00 0.00 C ATOM 183 C ALA A 11 -4.634 7.298 5.884 1.00 0.00 C ATOM 184 O ALA A 11 -5.424 6.428 6.193 1.00 0.00 O ATOM 185 CB ALA A 11 -6.285 8.092 4.161 1.00 0.00 C ATOM 0 H ALA A 11 -3.474 7.984 3.661 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.273 9.311 5.663 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -7.117 7.845 4.821 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.564 8.931 3.524 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.045 7.229 3.540 1.00 0.00 H new HETATM 191 N NH2 A 12 -3.401 7.238 6.307 1.00 0.00 N TER 194 NH2 A 12