USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 79 hydrogens (2 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+ -104:sc= 0.0926 (180deg=0) USER MOD Single : A 4 SER OG : rot -81:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.070 -0.157 0.009 1.00 0.00 N ATOM 2 CA GLY A 1 1.521 -0.169 -0.053 1.00 0.00 C ATOM 3 C GLY A 1 2.064 1.201 -0.465 1.00 0.00 C ATOM 4 O GLY A 1 1.326 2.032 -0.992 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.235 -0.124 1.003 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.292 0.679 -0.492 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.304 -1.018 -0.439 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.928 -0.448 0.919 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.852 -0.925 -0.766 1.00 0.00 H new ATOM 9 N CYS A 2 3.350 1.393 -0.210 1.00 0.00 N ATOM 10 CA CYS A 2 4.001 2.648 -0.548 1.00 0.00 C ATOM 11 C CYS A 2 4.338 2.628 -2.039 1.00 0.00 C ATOM 12 O CYS A 2 4.250 3.652 -2.714 1.00 0.00 O ATOM 13 CB CYS A 2 5.241 2.893 0.315 1.00 0.00 C ATOM 14 SG CYS A 2 5.872 4.609 0.280 1.00 0.00 S ATOM 0 H CYS A 2 3.959 0.701 0.227 1.00 0.00 H new ATOM 0 HA CYS A 2 3.326 3.478 -0.341 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.007 2.628 1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.034 2.222 -0.015 1.00 0.00 H new ATOM 19 N CYS A 3 4.719 1.450 -2.511 1.00 0.00 N ATOM 20 CA CYS A 3 5.071 1.282 -3.911 1.00 0.00 C ATOM 21 C CYS A 3 3.785 1.334 -4.739 1.00 0.00 C ATOM 22 O CYS A 3 3.828 1.245 -5.965 1.00 0.00 O ATOM 23 CB CYS A 3 5.850 -0.014 -4.148 1.00 0.00 C ATOM 24 SG CYS A 3 6.656 -0.137 -5.786 1.00 0.00 S ATOM 0 H CYS A 3 4.792 0.602 -1.949 1.00 0.00 H new ATOM 0 HA CYS A 3 5.735 2.089 -4.221 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.613 -0.109 -3.375 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.169 -0.857 -4.029 1.00 0.00 H new ATOM 29 N SER A 4 2.672 1.479 -4.036 1.00 0.00 N ATOM 30 CA SER A 4 1.377 1.545 -4.691 1.00 0.00 C ATOM 31 C SER A 4 1.147 2.947 -5.258 1.00 0.00 C ATOM 32 O SER A 4 0.549 3.100 -6.322 1.00 0.00 O ATOM 33 CB SER A 4 0.251 1.174 -3.723 1.00 0.00 C ATOM 34 OG SER A 4 -0.258 2.312 -3.035 1.00 0.00 O ATOM 0 H SER A 4 2.640 1.553 -3.019 1.00 0.00 H new ATOM 0 HA SER A 4 1.371 0.824 -5.508 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.557 0.692 -4.274 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.620 0.448 -2.999 1.00 0.00 H new ATOM 0 HG SER A 4 0.332 2.531 -2.284 1.00 0.00 H new ATOM 40 N ASP A 5 1.636 3.935 -4.524 1.00 0.00 N ATOM 41 CA ASP A 5 1.492 5.320 -4.941 1.00 0.00 C ATOM 42 C ASP A 5 2.684 5.711 -5.816 1.00 0.00 C ATOM 43 O ASP A 5 3.800 5.239 -5.598 1.00 0.00 O ATOM 44 CB ASP A 5 1.463 6.259 -3.734 1.00 0.00 C ATOM 45 CG ASP A 5 0.540 7.470 -3.879 1.00 0.00 C ATOM 46 OD1 ASP A 5 -0.713 7.190 -4.001 1.00 0.00 O ATOM 47 OD2 ASP A 5 0.995 8.624 -3.876 1.00 0.00 O ATOM 0 H ASP A 5 2.133 3.804 -3.643 1.00 0.00 H new ATOM 0 HA ASP A 5 0.555 5.411 -5.490 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.155 5.690 -2.857 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.476 6.614 -3.544 1.00 0.00 H new ATOM 52 N PRO A 6 2.402 6.592 -6.813 1.00 0.00 N ATOM 53 CA PRO A 6 3.438 7.051 -7.721 1.00 0.00 C ATOM 54 C PRO A 6 4.356 8.067 -7.037 1.00 0.00 C ATOM 55 O PRO A 6 5.491 8.272 -7.466 1.00 0.00 O ATOM 56 CB PRO A 6 2.690 7.633 -8.909 1.00 0.00 C ATOM 57 CG PRO A 6 1.276 7.901 -8.421 1.00 0.00 C ATOM 58 CD PRO A 6 1.094 7.171 -7.100 1.00 0.00 C ATOM 0 HA PRO A 6 4.103 6.249 -8.040 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.164 8.551 -9.257 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.688 6.937 -9.748 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.113 8.971 -8.292 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.547 7.554 -9.153 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.781 7.854 -6.310 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.328 6.400 -7.176 1.00 0.00 H new ATOM 66 N ARG A 7 3.832 8.675 -5.983 1.00 0.00 N ATOM 67 CA ARG A 7 4.590 9.664 -5.236 1.00 0.00 C ATOM 68 C ARG A 7 5.670 8.981 -4.396 1.00 0.00 C ATOM 69 O ARG A 7 6.593 9.635 -3.914 1.00 0.00 O ATOM 70 CB ARG A 7 3.677 10.478 -4.316 1.00 0.00 C ATOM 71 CG ARG A 7 4.274 11.857 -4.030 1.00 0.00 C ATOM 72 CD ARG A 7 3.340 12.687 -3.148 1.00 0.00 C ATOM 73 NE ARG A 7 3.200 12.051 -1.819 1.00 0.00 N ATOM 74 CZ ARG A 7 4.119 12.142 -0.834 1.00 0.00 C ATOM 75 NH1 ARG A 7 5.257 12.844 -1.024 1.00 0.00 N ATOM 76 NH2 ARG A 7 3.890 11.536 0.315 1.00 0.00 N ATOM 0 H ARG A 7 2.891 8.502 -5.629 1.00 0.00 H new ATOM 0 HA ARG A 7 5.056 10.337 -5.955 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.697 10.591 -4.779 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.527 9.941 -3.379 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.240 11.744 -3.537 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.454 12.381 -4.969 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.734 13.697 -3.037 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.363 12.776 -3.622 1.00 0.00 H new ATOM 0 HE ARG A 7 2.355 11.509 -1.635 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.426 13.309 -1.916 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.947 12.909 -0.276 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.028 11.008 0.450 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.575 11.596 1.068 1.00 0.00 H new ATOM 90 N CYS A 8 5.519 7.673 -4.245 1.00 0.00 N ATOM 91 CA CYS A 8 6.470 6.893 -3.472 1.00 0.00 C ATOM 92 C CYS A 8 7.165 5.910 -4.415 1.00 0.00 C ATOM 93 O CYS A 8 8.373 5.700 -4.319 1.00 0.00 O ATOM 94 CB CYS A 8 5.795 6.179 -2.298 1.00 0.00 C ATOM 95 SG CYS A 8 6.781 4.830 -1.552 1.00 0.00 S ATOM 0 H CYS A 8 4.751 7.134 -4.645 1.00 0.00 H new ATOM 0 HA CYS A 8 7.213 7.556 -3.029 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.568 6.914 -1.526 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.844 5.770 -2.638 1.00 0.00 H new ATOM 100 N ALA A 9 6.371 5.332 -5.305 1.00 0.00 N ATOM 101 CA ALA A 9 6.895 4.375 -6.265 1.00 0.00 C ATOM 102 C ALA A 9 7.969 5.052 -7.118 1.00 0.00 C ATOM 103 O ALA A 9 8.807 4.378 -7.717 1.00 0.00 O ATOM 104 CB ALA A 9 5.746 3.817 -7.107 1.00 0.00 C ATOM 0 H ALA A 9 5.369 5.508 -5.381 1.00 0.00 H new ATOM 0 HA ALA A 9 7.363 3.534 -5.754 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.138 3.099 -7.827 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.025 3.322 -6.456 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.255 4.632 -7.638 1.00 0.00 H new ATOM 110 N TRP A 10 7.910 6.374 -7.147 1.00 0.00 N ATOM 111 CA TRP A 10 8.868 7.150 -7.918 1.00 0.00 C ATOM 112 C TRP A 10 10.271 6.656 -7.561 1.00 0.00 C ATOM 113 O TRP A 10 11.190 6.747 -8.374 1.00 0.00 O ATOM 114 CB TRP A 10 8.682 8.649 -7.675 1.00 0.00 C ATOM 115 CG TRP A 10 9.827 9.512 -8.209 1.00 0.00 C ATOM 116 CD1 TRP A 10 10.671 10.286 -7.513 1.00 0.00 C ATOM 117 CD2 TRP A 10 10.220 9.661 -9.590 1.00 0.00 C ATOM 118 NE1 TRP A 10 11.576 10.918 -8.340 1.00 0.00 N ATOM 119 CE2 TRP A 10 11.293 10.526 -9.644 1.00 0.00 C ATOM 120 CE3 TRP A 10 9.686 9.082 -10.755 1.00 0.00 C ATOM 121 CZ2 TRP A 10 11.925 10.891 -10.839 1.00 0.00 C ATOM 122 CZ3 TRP A 10 10.328 9.457 -11.941 1.00 0.00 C ATOM 123 CH2 TRP A 10 11.409 10.327 -12.012 1.00 0.00 C ATOM 0 H TRP A 10 7.214 6.929 -6.649 1.00 0.00 H new ATOM 0 HA TRP A 10 8.709 7.007 -8.987 1.00 0.00 H new ATOM 0 HB2 TRP A 10 7.751 8.970 -8.142 1.00 0.00 H new ATOM 0 HB3 TRP A 10 8.578 8.823 -6.604 1.00 0.00 H new ATOM 0 HD1 TRP A 10 10.646 10.401 -6.439 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.317 11.556 -8.049 1.00 0.00 H new ATOM 0 HE3 TRP A 10 8.847 8.402 -10.736 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 12.764 11.570 -10.855 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 9.957 9.041 -12.866 1.00 0.00 H new ATOM 0 HH2 TRP A 10 11.850 10.567 -12.968 1.00 0.00 H new ATOM 134 N ARG A 11 10.393 6.145 -6.345 1.00 0.00 N ATOM 135 CA ARG A 11 11.669 5.637 -5.872 1.00 0.00 C ATOM 136 C ARG A 11 11.476 4.293 -5.166 1.00 0.00 C ATOM 137 O ARG A 11 12.013 4.075 -4.081 1.00 0.00 O ATOM 138 CB ARG A 11 12.331 6.622 -4.906 1.00 0.00 C ATOM 139 CG ARG A 11 12.746 7.904 -5.630 1.00 0.00 C ATOM 140 CD ARG A 11 13.342 8.918 -4.652 1.00 0.00 C ATOM 141 NE ARG A 11 12.273 9.493 -3.806 1.00 0.00 N ATOM 142 CZ ARG A 11 12.489 10.384 -2.815 1.00 0.00 C ATOM 143 NH1 ARG A 11 13.738 10.824 -2.550 1.00 0.00 N ATOM 144 NH2 ARG A 11 11.462 10.818 -2.109 1.00 0.00 N ATOM 0 H ARG A 11 9.629 6.072 -5.673 1.00 0.00 H new ATOM 0 HA ARG A 11 12.316 5.507 -6.740 1.00 0.00 H new ATOM 0 HB2 ARG A 11 11.641 6.864 -4.098 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.206 6.158 -4.450 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.476 7.668 -6.405 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.881 8.340 -6.129 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.092 8.435 -4.026 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.849 9.711 -5.202 1.00 0.00 H new ATOM 0 HE ARG A 11 11.313 9.198 -3.983 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.526 10.483 -3.100 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.893 11.497 -1.800 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.522 10.480 -2.315 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.608 11.491 -1.357 1.00 0.00 H new ATOM 158 N CYS A 12 10.709 3.427 -5.811 1.00 0.00 N ATOM 159 CA CYS A 12 10.438 2.110 -5.258 1.00 0.00 C ATOM 160 C CYS A 12 11.762 1.348 -5.163 1.00 0.00 C ATOM 161 O CYS A 12 12.645 1.525 -6.000 1.00 0.00 O ATOM 162 CB CYS A 12 9.400 1.351 -6.087 1.00 0.00 C ATOM 163 SG CYS A 12 8.659 -0.097 -5.249 1.00 0.00 S ATOM 0 H CYS A 12 10.266 3.611 -6.711 1.00 0.00 H new ATOM 0 HA CYS A 12 10.006 2.212 -4.262 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.602 2.040 -6.364 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.869 1.017 -7.013 1.00 0.00 H new HETATM 168 N NH2 A 13 11.853 0.537 -4.165 1.00 0.00 N TER 171 NH2 A 13