USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 NoAdj-H: A 2 SEC H2 : A 2 SEC N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 2 SEC H : A 2 SEC N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 3 SEC H2 : A 3 SEC N : A 2 SEC C :(H bumps) USER MOD NoAdj-H: A 3 SEC H : A 3 SEC N : A 2 SEC C :(H bumps) USER MOD NoAdj-H: A 8 SEC H2 : A 8 SEC N : A 7 ARG C :(H bumps) USER MOD NoAdj-H: A 12 SEC H2 : A 12 SEC N : A 11 ARG C :(H bumps) USER MOD NoAdj-H: A 12 SEC H : A 12 SEC N : A 11 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -178:sc= 0 (180deg=-0.0158) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.629 2.764 0.391 1.00 0.00 N ATOM 2 CA GLY A 1 -9.325 2.111 -0.703 1.00 0.00 C ATOM 3 C GLY A 1 -8.411 1.206 -1.501 1.00 0.00 C ATOM 4 O GLY A 1 -8.805 0.124 -1.925 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.300 3.347 0.931 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.214 2.045 1.017 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.873 3.369 0.010 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.156 1.527 -0.306 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.752 2.866 -1.362 1.00 0.00 H new ATOM 8 N SEC A 2 -7.173 1.639 -1.672 1.00 0.00 N ATOM 9 CA SEC A 2 -6.179 0.863 -2.389 1.00 0.00 C ATOM 10 CB SEC A 2 -5.287 1.791 -3.224 1.00 0.00 C ATOM 11 SE SEC A 2 -4.170 0.827 -4.533 1.00 0.00 SE ATOM 12 C SEC A 2 -5.372 0.100 -1.360 1.00 0.00 C ATOM 13 O SEC A 2 -4.169 0.238 -1.259 1.00 0.00 O ATOM 0 HA SEC A 2 -6.650 0.165 -3.081 1.00 0.00 H new ATOM 18 N SEC A 3 -6.074 -0.632 -0.529 1.00 0.00 N ATOM 19 CA SEC A 3 -5.445 -1.348 0.568 1.00 0.00 C ATOM 20 CB SEC A 3 -6.388 -1.298 1.758 1.00 0.00 C ATOM 21 SE SEC A 3 -5.446 -1.191 3.479 1.00 0.00 SE ATOM 22 C SEC A 3 -5.136 -2.802 0.214 1.00 0.00 C ATOM 23 O SEC A 3 -4.776 -3.600 1.074 1.00 0.00 O ATOM 0 HA SEC A 3 -4.492 -0.871 0.796 1.00 0.00 H new ATOM 28 N SER A 4 -5.304 -3.144 -1.042 1.00 0.00 N ATOM 29 CA SER A 4 -5.071 -4.514 -1.496 1.00 0.00 C ATOM 30 C SER A 4 -3.814 -4.650 -2.364 1.00 0.00 C ATOM 31 O SER A 4 -3.784 -5.452 -3.295 1.00 0.00 O ATOM 32 CB SER A 4 -6.296 -5.005 -2.265 1.00 0.00 C ATOM 33 OG SER A 4 -7.476 -4.810 -1.503 1.00 0.00 O ATOM 0 H SER A 4 -5.601 -2.500 -1.775 1.00 0.00 H new ATOM 0 HA SER A 4 -4.906 -5.129 -0.611 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.376 -4.471 -3.212 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.182 -6.062 -2.504 1.00 0.00 H new ATOM 0 HG SER A 4 -8.250 -5.129 -2.012 1.00 0.00 H new ATOM 39 N ASP A 5 -2.777 -3.886 -2.046 1.00 0.00 N ATOM 40 CA ASP A 5 -1.521 -3.950 -2.798 1.00 0.00 C ATOM 41 C ASP A 5 -0.344 -3.557 -1.903 1.00 0.00 C ATOM 42 O ASP A 5 -0.459 -2.639 -1.096 1.00 0.00 O ATOM 43 CB ASP A 5 -1.589 -3.050 -4.039 1.00 0.00 C ATOM 44 CG ASP A 5 -0.237 -2.862 -4.705 1.00 0.00 C ATOM 45 OD1 ASP A 5 0.242 -3.798 -5.386 1.00 0.00 O ATOM 46 OD2 ASP A 5 0.370 -1.791 -4.523 1.00 0.00 O ATOM 0 H ASP A 5 -2.776 -3.216 -1.277 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.368 -4.976 -3.133 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.286 -3.482 -4.757 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.987 -2.076 -3.754 1.00 0.00 H new ATOM 51 N PRO A 6 0.795 -4.268 -2.011 1.00 0.00 N ATOM 52 CA PRO A 6 1.994 -4.011 -1.192 1.00 0.00 C ATOM 53 C PRO A 6 2.476 -2.556 -1.213 1.00 0.00 C ATOM 54 O PRO A 6 2.943 -2.041 -0.200 1.00 0.00 O ATOM 55 CB PRO A 6 3.051 -4.924 -1.817 1.00 0.00 C ATOM 56 CG PRO A 6 2.274 -6.032 -2.435 1.00 0.00 C ATOM 57 CD PRO A 6 0.992 -5.415 -2.920 1.00 0.00 C ATOM 0 HA PRO A 6 1.787 -4.203 -0.139 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.643 -4.392 -2.562 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.746 -5.299 -1.065 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.826 -6.484 -3.259 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.078 -6.823 -1.711 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.069 -5.095 -3.959 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.162 -6.119 -2.864 1.00 0.00 H new ATOM 65 N ARG A 7 2.353 -1.891 -2.354 1.00 0.00 N ATOM 66 CA ARG A 7 2.776 -0.493 -2.474 1.00 0.00 C ATOM 67 C ARG A 7 1.594 0.432 -2.334 1.00 0.00 C ATOM 68 O ARG A 7 1.599 1.571 -2.804 1.00 0.00 O ATOM 69 CB ARG A 7 3.436 -0.228 -3.808 1.00 0.00 C ATOM 70 CG ARG A 7 4.866 -0.721 -3.897 1.00 0.00 C ATOM 71 CD ARG A 7 5.201 -1.260 -5.291 1.00 0.00 C ATOM 72 NE ARG A 7 4.633 -2.599 -5.526 1.00 0.00 N ATOM 73 CZ ARG A 7 3.341 -2.840 -5.791 1.00 0.00 C ATOM 74 NH1 ARG A 7 2.523 -1.847 -6.105 1.00 0.00 N ATOM 75 NH2 ARG A 7 2.881 -4.083 -5.808 1.00 0.00 N ATOM 0 H ARG A 7 1.966 -2.291 -3.209 1.00 0.00 H new ATOM 0 HA ARG A 7 3.494 -0.307 -1.675 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.849 -0.704 -4.593 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.419 0.844 -4.003 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.547 0.094 -3.650 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.026 -1.505 -3.157 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.822 -0.570 -6.045 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.284 -1.301 -5.411 1.00 0.00 H new ATOM 0 HE ARG A 7 5.266 -3.398 -5.484 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.875 -0.890 -6.147 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.541 -2.039 -6.305 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.511 -4.863 -5.619 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.897 -4.260 -6.010 1.00 0.00 H new ATOM 89 N SEC A 8 0.592 -0.084 -1.701 1.00 0.00 N ATOM 90 CA SEC A 8 -0.633 0.636 -1.485 1.00 0.00 C ATOM 91 CB SEC A 8 -1.677 0.170 -2.487 1.00 0.00 C ATOM 92 SE SEC A 8 -2.060 1.512 -3.881 1.00 0.00 SE ATOM 93 C SEC A 8 -1.100 0.438 -0.051 1.00 0.00 C ATOM 94 O SEC A 8 -1.963 1.165 0.440 1.00 0.00 O ATOM 0 HA SEC A 8 -0.472 1.703 -1.637 1.00 0.00 H new ATOM 0 H SEC A 8 1.009 -0.621 -0.940 1.00 0.00 H new ATOM 99 N ALA A 9 -0.487 -0.525 0.633 1.00 0.00 N ATOM 100 CA ALA A 9 -0.802 -0.782 2.025 1.00 0.00 C ATOM 101 C ALA A 9 -0.404 0.443 2.822 1.00 0.00 C ATOM 102 O ALA A 9 -1.098 0.872 3.738 1.00 0.00 O ATOM 103 CB ALA A 9 -0.090 -2.028 2.525 1.00 0.00 C ATOM 0 H ALA A 9 0.229 -1.137 0.241 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.869 -0.969 2.143 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.344 -2.197 3.571 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.402 -2.888 1.932 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.988 -1.894 2.430 1.00 0.00 H new ATOM 109 N TRP A 10 0.693 1.051 2.399 1.00 0.00 N ATOM 110 CA TRP A 10 1.152 2.281 3.007 1.00 0.00 C ATOM 111 C TRP A 10 0.653 3.464 2.187 1.00 0.00 C ATOM 112 O TRP A 10 1.344 4.467 1.999 1.00 0.00 O ATOM 113 CB TRP A 10 2.674 2.315 3.197 1.00 0.00 C ATOM 114 CG TRP A 10 3.520 1.645 2.145 1.00 0.00 C ATOM 115 CD1 TRP A 10 4.280 0.528 2.333 1.00 0.00 C ATOM 116 CD2 TRP A 10 3.766 2.071 0.791 1.00 0.00 C ATOM 117 NE1 TRP A 10 4.976 0.227 1.192 1.00 0.00 N ATOM 118 CE2 TRP A 10 4.681 1.155 0.232 1.00 0.00 C ATOM 119 CE3 TRP A 10 3.307 3.123 -0.011 1.00 0.00 C ATOM 120 CZ2 TRP A 10 5.149 1.268 -1.072 1.00 0.00 C ATOM 121 CZ3 TRP A 10 3.773 3.229 -1.307 1.00 0.00 C ATOM 122 CH2 TRP A 10 4.687 2.309 -1.824 1.00 0.00 C ATOM 0 H TRP A 10 1.279 0.710 1.637 1.00 0.00 H new ATOM 0 HA TRP A 10 0.734 2.343 4.012 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.982 3.359 3.262 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.904 1.854 4.158 1.00 0.00 H new ATOM 0 HD1 TRP A 10 4.326 -0.039 3.251 1.00 0.00 H new ATOM 0 HE1 TRP A 10 5.612 -0.562 1.077 1.00 0.00 H new ATOM 0 HE3 TRP A 10 2.600 3.840 0.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 5.854 0.557 -1.476 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.424 4.038 -1.932 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.036 2.423 -2.840 1.00 0.00 H new ATOM 133 N ARG A 11 -0.571 3.318 1.707 1.00 0.00 N ATOM 134 CA ARG A 11 -1.230 4.333 0.907 1.00 0.00 C ATOM 135 C ARG A 11 -2.681 4.472 1.376 1.00 0.00 C ATOM 136 O ARG A 11 -3.270 5.550 1.315 1.00 0.00 O ATOM 137 CB ARG A 11 -1.182 3.964 -0.579 1.00 0.00 C ATOM 138 CG ARG A 11 -1.730 5.040 -1.502 1.00 0.00 C ATOM 139 CD ARG A 11 -0.938 6.336 -1.385 1.00 0.00 C ATOM 140 NE ARG A 11 0.495 6.143 -1.628 1.00 0.00 N ATOM 141 CZ ARG A 11 1.025 5.784 -2.804 1.00 0.00 C ATOM 142 NH1 ARG A 11 0.247 5.589 -3.864 1.00 0.00 N ATOM 143 NH2 ARG A 11 2.340 5.626 -2.916 1.00 0.00 N ATOM 0 H ARG A 11 -1.138 2.485 1.864 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.713 5.284 1.033 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.149 3.753 -0.857 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.748 3.045 -0.733 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.700 4.686 -2.533 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.776 5.229 -1.261 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.329 7.062 -2.097 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.081 6.757 -0.390 1.00 0.00 H new ATOM 0 HE ARG A 11 1.133 6.293 -0.846 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.762 5.713 -3.785 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.659 5.316 -4.756 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.943 5.778 -2.107 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.746 5.353 -3.811 1.00 0.00 H new ATOM 157 N SEC A 12 -3.240 3.358 1.849 1.00 0.00 N ATOM 158 CA SEC A 12 -4.609 3.313 2.346 1.00 0.00 C ATOM 159 CB SEC A 12 -5.162 1.893 2.192 1.00 0.00 C ATOM 160 SE SEC A 12 -3.975 0.533 3.009 1.00 0.00 SE ATOM 161 C SEC A 12 -4.660 3.713 3.819 1.00 0.00 C ATOM 162 O SEC A 12 -3.682 4.223 4.370 1.00 0.00 O ATOM 0 HA SEC A 12 -5.211 4.014 1.768 1.00 0.00 H new TER 167 SEC A 12