USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 61 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot -11:sc= -1.92! USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.0111 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0371 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.861 0.276 3.625 1.00 0.00 N ATOM 2 CA GLY A 1 -6.702 -1.086 3.041 1.00 0.00 C ATOM 3 C GLY A 1 -5.407 -1.146 2.232 1.00 0.00 C ATOM 4 O GLY A 1 -4.487 -1.867 2.567 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.742 0.317 4.176 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.054 0.483 4.247 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.898 0.980 2.860 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.683 -1.833 3.834 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.553 -1.321 2.402 1.00 0.00 H new ATOM 10 N TYR A 2 -5.325 -0.394 1.168 1.00 0.00 N ATOM 11 CA TYR A 2 -4.087 -0.411 0.341 1.00 0.00 C ATOM 12 C TYR A 2 -3.099 0.627 0.869 1.00 0.00 C ATOM 13 O TYR A 2 -3.243 1.811 0.631 1.00 0.00 O ATOM 14 CB TYR A 2 -4.428 -0.073 -1.110 1.00 0.00 C ATOM 15 CG TYR A 2 -3.164 -0.092 -1.935 1.00 0.00 C ATOM 16 CD1 TYR A 2 -2.669 -1.303 -2.429 1.00 0.00 C ATOM 17 CD2 TYR A 2 -2.484 1.104 -2.200 1.00 0.00 C ATOM 18 CE1 TYR A 2 -1.495 -1.321 -3.190 1.00 0.00 C ATOM 19 CE2 TYR A 2 -1.310 1.087 -2.962 1.00 0.00 C ATOM 20 CZ TYR A 2 -0.815 -0.127 -3.457 1.00 0.00 C ATOM 21 OH TYR A 2 0.343 -0.144 -4.207 1.00 0.00 O ATOM 0 H TYR A 2 -6.061 0.230 0.837 1.00 0.00 H new ATOM 0 HA TYR A 2 -3.643 -1.405 0.394 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.145 -0.793 -1.505 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.898 0.909 -1.166 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -3.193 -2.225 -2.223 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -2.866 2.039 -1.816 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -1.113 -2.256 -3.572 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.786 2.009 -3.168 1.00 0.00 H new ATOM 0 HH TYR A 2 0.644 -1.069 -4.323 1.00 0.00 H new ATOM 31 N ASP A 3 -2.091 0.198 1.571 1.00 0.00 N ATOM 32 CA ASP A 3 -1.093 1.167 2.098 1.00 0.00 C ATOM 33 C ASP A 3 -0.219 1.654 0.935 1.00 0.00 C ATOM 34 O ASP A 3 0.484 0.870 0.331 1.00 0.00 O ATOM 35 CB ASP A 3 -0.212 0.475 3.141 1.00 0.00 C ATOM 36 CG ASP A 3 0.391 1.524 4.076 1.00 0.00 C ATOM 37 OD1 ASP A 3 -0.082 2.648 4.057 1.00 0.00 O ATOM 38 OD2 ASP A 3 1.316 1.185 4.797 1.00 0.00 O ATOM 0 H ASP A 3 -1.914 -0.780 1.803 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.603 2.012 2.561 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.802 -0.241 3.713 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.581 -0.087 2.648 1.00 0.00 H new ATOM 43 N PRO A 4 -0.289 2.930 0.651 1.00 0.00 N ATOM 44 CA PRO A 4 0.493 3.535 -0.443 1.00 0.00 C ATOM 45 C PRO A 4 1.965 3.657 -0.040 1.00 0.00 C ATOM 46 O PRO A 4 2.849 3.633 -0.874 1.00 0.00 O ATOM 47 CB PRO A 4 -0.153 4.911 -0.633 1.00 0.00 C ATOM 48 CG PRO A 4 -0.872 5.238 0.695 1.00 0.00 C ATOM 49 CD PRO A 4 -1.138 3.888 1.388 1.00 0.00 C ATOM 0 HA PRO A 4 0.483 2.945 -1.359 1.00 0.00 H new ATOM 0 HB2 PRO A 4 0.599 5.665 -0.864 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -0.858 4.898 -1.464 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -0.256 5.882 1.322 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.805 5.771 0.511 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.873 3.924 2.445 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.191 3.612 1.332 1.00 0.00 H new ATOM 57 N GLU A 5 2.238 3.771 1.231 1.00 0.00 N ATOM 58 CA GLU A 5 3.656 3.874 1.677 1.00 0.00 C ATOM 59 C GLU A 5 4.349 2.537 1.409 1.00 0.00 C ATOM 60 O GLU A 5 5.552 2.464 1.260 1.00 0.00 O ATOM 61 CB GLU A 5 3.703 4.185 3.175 1.00 0.00 C ATOM 62 CG GLU A 5 5.158 4.191 3.650 1.00 0.00 C ATOM 63 CD GLU A 5 5.552 5.607 4.075 1.00 0.00 C ATOM 64 OE1 GLU A 5 4.863 6.535 3.684 1.00 0.00 O ATOM 65 OE2 GLU A 5 6.536 5.739 4.785 1.00 0.00 O ATOM 0 H GLU A 5 1.543 3.797 1.977 1.00 0.00 H new ATOM 0 HA GLU A 5 4.161 4.672 1.133 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.241 5.153 3.371 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.131 3.441 3.730 1.00 0.00 H new ATOM 0 HG2 GLU A 5 5.281 3.502 4.485 1.00 0.00 H new ATOM 0 HG3 GLU A 5 5.814 3.844 2.851 1.00 0.00 H new ATOM 72 N THR A 6 3.587 1.478 1.342 1.00 0.00 N ATOM 73 CA THR A 6 4.181 0.139 1.077 1.00 0.00 C ATOM 74 C THR A 6 3.877 -0.266 -0.367 1.00 0.00 C ATOM 75 O THR A 6 4.521 -1.128 -0.932 1.00 0.00 O ATOM 76 CB THR A 6 3.570 -0.885 2.036 1.00 0.00 C ATOM 77 OG1 THR A 6 3.084 -0.217 3.192 1.00 0.00 O ATOM 78 CG2 THR A 6 4.635 -1.903 2.445 1.00 0.00 C ATOM 0 H THR A 6 2.574 1.485 1.460 1.00 0.00 H new ATOM 0 HA THR A 6 5.260 0.176 1.227 1.00 0.00 H new ATOM 0 HB THR A 6 2.748 -1.401 1.540 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.691 -0.871 3.807 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.198 -2.632 3.128 1.00 0.00 H new ATOM 0 HG22 THR A 6 5.008 -2.415 1.558 1.00 0.00 H new ATOM 0 HG23 THR A 6 5.458 -1.389 2.941 1.00 0.00 H new ATOM 86 N GLY A 7 2.901 0.357 -0.968 1.00 0.00 N ATOM 87 CA GLY A 7 2.549 0.019 -2.375 1.00 0.00 C ATOM 88 C GLY A 7 1.863 -1.346 -2.425 1.00 0.00 C ATOM 89 O GLY A 7 1.884 -2.024 -3.434 1.00 0.00 O ATOM 0 H GLY A 7 2.330 1.088 -0.543 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.890 0.783 -2.788 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.448 0.007 -2.991 1.00 0.00 H new ATOM 93 N THR A 8 1.256 -1.762 -1.347 1.00 0.00 N ATOM 94 CA THR A 8 0.575 -3.086 -1.349 1.00 0.00 C ATOM 95 C THR A 8 -0.444 -3.151 -0.212 1.00 0.00 C ATOM 96 O THR A 8 -0.426 -2.350 0.702 1.00 0.00 O ATOM 97 CB THR A 8 1.618 -4.191 -1.163 1.00 0.00 C ATOM 98 OG1 THR A 8 2.863 -3.607 -0.809 1.00 0.00 O ATOM 99 CG2 THR A 8 1.773 -4.975 -2.466 1.00 0.00 C ATOM 0 H THR A 8 1.203 -1.245 -0.470 1.00 0.00 H new ATOM 0 HA THR A 8 0.058 -3.223 -2.299 1.00 0.00 H new ATOM 0 HB THR A 8 1.294 -4.868 -0.372 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.533 -4.312 -0.688 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.516 -5.761 -2.331 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.817 -5.422 -2.738 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.097 -4.302 -3.259 1.00 0.00 H new ATOM 107 N TRP A 9 -1.332 -4.105 -0.263 1.00 0.00 N ATOM 108 CA TRP A 9 -2.354 -4.240 0.808 1.00 0.00 C ATOM 109 C TRP A 9 -1.671 -4.684 2.102 1.00 0.00 C ATOM 110 O TRP A 9 -0.460 -4.659 2.216 1.00 0.00 O ATOM 111 CB TRP A 9 -3.379 -5.295 0.390 1.00 0.00 C ATOM 112 CG TRP A 9 -3.652 -5.182 -1.078 1.00 0.00 C ATOM 113 CD1 TRP A 9 -3.039 -5.904 -2.045 1.00 0.00 C ATOM 114 CD2 TRP A 9 -4.600 -4.315 -1.759 1.00 0.00 C ATOM 115 NE1 TRP A 9 -3.550 -5.529 -3.274 1.00 0.00 N ATOM 116 CE2 TRP A 9 -4.518 -4.554 -3.149 1.00 0.00 C ATOM 117 CE3 TRP A 9 -5.511 -3.353 -1.305 1.00 0.00 C ATOM 118 CZ2 TRP A 9 -5.317 -3.861 -4.059 1.00 0.00 C ATOM 119 CZ3 TRP A 9 -6.320 -2.652 -2.215 1.00 0.00 C ATOM 120 CH2 TRP A 9 -6.224 -2.907 -3.590 1.00 0.00 C ATOM 0 H TRP A 9 -1.392 -4.801 -1.007 1.00 0.00 H new ATOM 0 HA TRP A 9 -2.853 -3.284 0.967 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -3.005 -6.292 0.624 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -4.303 -5.161 0.953 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.276 -6.651 -1.883 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -3.248 -5.925 -4.164 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -5.592 -3.149 -0.248 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.235 -4.060 -5.117 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -7.019 -1.913 -1.853 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -6.850 -2.367 -4.285 1.00 0.00 H new ATOM 131 N GLY A 10 -2.432 -5.092 3.080 1.00 0.00 N ATOM 132 CA GLY A 10 -1.819 -5.538 4.363 1.00 0.00 C ATOM 133 C GLY A 10 -2.838 -5.397 5.496 1.00 0.00 C ATOM 134 O GLY A 10 -2.649 -4.529 6.332 1.00 0.00 O ATOM 135 OXT GLY A 10 -3.789 -6.161 5.507 1.00 0.00 O ATOM 0 H GLY A 10 -3.451 -5.136 3.046 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.493 -6.575 4.281 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.933 -4.942 4.581 1.00 0.00 H new TER 139 GLY A 10