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+ 146:sc= 0.00356 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.580 2.137 -0.341 1.00 0.00 N ATOM 2 CA GLY A 1 -9.189 2.075 0.061 1.00 0.00 C ATOM 3 C GLY A 1 -8.358 1.239 -0.892 1.00 0.00 C ATOM 4 O GLY A 1 -8.783 0.169 -1.318 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.184 2.175 0.505 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.737 2.988 -0.917 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.818 1.292 -0.899 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.780 3.084 0.108 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.120 1.656 1.065 1.00 0.00 H new ATOM 8 N SEC A 2 -7.162 1.715 -1.211 1.00 0.00 N ATOM 9 CA SEC A 2 -6.260 0.997 -2.102 1.00 0.00 C ATOM 10 CB SEC A 2 -5.542 1.978 -3.039 1.00 0.00 C ATOM 11 SE SEC A 2 -4.348 1.089 -4.337 1.00 0.00 SE ATOM 12 C SEC A 2 -5.265 0.232 -1.258 1.00 0.00 C ATOM 13 O SEC A 2 -4.068 0.368 -1.411 1.00 0.00 O ATOM 0 HA SEC A 2 -6.823 0.301 -2.724 1.00 0.00 H new ATOM 18 N SEC A 3 -5.767 -0.515 -0.307 1.00 0.00 N ATOM 19 CA SEC A 3 -4.894 -1.232 0.606 1.00 0.00 C ATOM 20 CB SEC A 3 -5.524 -1.204 1.987 1.00 0.00 C ATOM 21 SE SEC A 3 -4.195 -1.058 3.428 1.00 0.00 SE ATOM 22 C SEC A 3 -4.662 -2.671 0.147 1.00 0.00 C ATOM 23 O SEC A 3 -4.050 -3.474 0.847 1.00 0.00 O ATOM 0 HA SEC A 3 -3.918 -0.747 0.628 1.00 0.00 H new ATOM 28 N SER A 4 -5.175 -2.983 -1.025 1.00 0.00 N ATOM 29 CA SER A 4 -5.065 -4.326 -1.597 1.00 0.00 C ATOM 30 C SER A 4 -3.802 -4.507 -2.456 1.00 0.00 C ATOM 31 O SER A 4 -3.797 -5.298 -3.399 1.00 0.00 O ATOM 32 CB SER A 4 -6.311 -4.611 -2.434 1.00 0.00 C ATOM 33 OG SER A 4 -7.482 -4.204 -1.742 1.00 0.00 O ATOM 0 H SER A 4 -5.680 -2.321 -1.614 1.00 0.00 H new ATOM 0 HA SER A 4 -4.985 -5.033 -0.772 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.244 -4.085 -3.387 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.368 -5.676 -2.661 1.00 0.00 H new ATOM 0 HG SER A 4 -8.270 -4.392 -2.293 1.00 0.00 H new ATOM 39 N ASP A 5 -2.736 -3.793 -2.117 1.00 0.00 N ATOM 40 CA ASP A 5 -1.470 -3.893 -2.849 1.00 0.00 C ATOM 41 C ASP A 5 -0.306 -3.565 -1.920 1.00 0.00 C ATOM 42 O ASP A 5 -0.405 -2.652 -1.108 1.00 0.00 O ATOM 43 CB ASP A 5 -1.463 -2.951 -4.062 1.00 0.00 C ATOM 44 CG ASP A 5 -0.081 -2.796 -4.682 1.00 0.00 C ATOM 45 OD1 ASP A 5 0.411 -3.745 -5.334 1.00 0.00 O ATOM 46 OD2 ASP A 5 0.536 -1.733 -4.492 1.00 0.00 O ATOM 0 H ASP A 5 -2.719 -3.135 -1.338 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.361 -4.915 -3.212 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.153 -3.331 -4.815 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.831 -1.971 -3.757 1.00 0.00 H new ATOM 51 N PRO A 6 0.807 -4.317 -2.003 1.00 0.00 N ATOM 52 CA PRO A 6 1.981 -4.104 -1.144 1.00 0.00 C ATOM 53 C PRO A 6 2.499 -2.662 -1.134 1.00 0.00 C ATOM 54 O PRO A 6 2.950 -2.171 -0.102 1.00 0.00 O ATOM 55 CB PRO A 6 3.033 -5.041 -1.739 1.00 0.00 C ATOM 56 CG PRO A 6 2.249 -6.114 -2.410 1.00 0.00 C ATOM 57 CD PRO A 6 0.997 -5.457 -2.920 1.00 0.00 C ATOM 0 HA PRO A 6 1.736 -4.302 -0.101 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.674 -4.517 -2.448 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.682 -5.450 -0.965 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.817 -6.559 -3.227 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.011 -6.917 -1.713 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.109 -5.127 -3.953 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.147 -6.139 -2.894 1.00 0.00 H new ATOM 65 N ARG A 7 2.425 -1.981 -2.269 1.00 0.00 N ATOM 66 CA ARG A 7 2.887 -0.596 -2.359 1.00 0.00 C ATOM 67 C ARG A 7 1.728 0.370 -2.305 1.00 0.00 C ATOM 68 O ARG A 7 1.817 1.509 -2.760 1.00 0.00 O ATOM 69 CB ARG A 7 3.645 -0.353 -3.642 1.00 0.00 C ATOM 70 CG ARG A 7 5.063 -0.888 -3.642 1.00 0.00 C ATOM 71 CD ARG A 7 5.466 -1.434 -5.015 1.00 0.00 C ATOM 72 NE ARG A 7 4.961 -2.800 -5.260 1.00 0.00 N ATOM 73 CZ ARG A 7 3.690 -3.102 -5.572 1.00 0.00 C ATOM 74 NH1 ARG A 7 2.817 -2.143 -5.856 1.00 0.00 N ATOM 75 NH2 ARG A 7 3.307 -4.373 -5.657 1.00 0.00 N ATOM 0 H ARG A 7 2.052 -2.360 -3.139 1.00 0.00 H new ATOM 0 HA ARG A 7 3.546 -0.431 -1.507 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.097 -0.810 -4.466 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.674 0.719 -3.835 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.751 -0.094 -3.351 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.153 -1.678 -2.896 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.088 -0.768 -5.791 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.553 -1.434 -5.096 1.00 0.00 H new ATOM 0 HE ARG A 7 5.626 -3.570 -5.187 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.109 -1.166 -5.839 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.854 -2.383 -6.092 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.979 -5.121 -5.485 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.341 -4.600 -5.894 1.00 0.00 H new ATOM 89 N SEC A 8 0.655 -0.100 -1.752 1.00 0.00 N ATOM 90 CA SEC A 8 -0.548 0.688 -1.625 1.00 0.00 C ATOM 91 CB SEC A 8 -1.550 0.312 -2.718 1.00 0.00 C ATOM 92 SE SEC A 8 -2.287 1.891 -3.651 1.00 0.00 SE ATOM 93 C SEC A 8 -1.128 0.488 -0.232 1.00 0.00 C ATOM 94 O SEC A 8 -1.969 1.259 0.226 1.00 0.00 O ATOM 0 HA SEC A 8 -0.316 1.745 -1.754 1.00 0.00 H new ATOM 0 H SEC A 8 0.978 -0.668 -0.968 1.00 0.00 H new ATOM 99 N ALA A 9 -0.633 -0.539 0.457 1.00 0.00 N ATOM 100 CA ALA A 9 -1.057 -0.823 1.813 1.00 0.00 C ATOM 101 C ALA A 9 -0.683 0.362 2.675 1.00 0.00 C ATOM 102 O ALA A 9 -1.484 0.878 3.447 1.00 0.00 O ATOM 103 CB ALA A 9 -0.413 -2.102 2.324 1.00 0.00 C ATOM 0 H ALA A 9 0.065 -1.186 0.090 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.135 -0.978 1.846 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.746 -2.295 3.344 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.702 -2.936 1.684 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.672 -1.994 2.311 1.00 0.00 H new ATOM 109 N TRP A 10 0.531 0.841 2.470 1.00 0.00 N ATOM 110 CA TRP A 10 0.998 2.016 3.170 1.00 0.00 C ATOM 111 C TRP A 10 0.651 3.267 2.373 1.00 0.00 C ATOM 112 O TRP A 10 1.372 4.263 2.388 1.00 0.00 O ATOM 113 CB TRP A 10 2.494 1.943 3.484 1.00 0.00 C ATOM 114 CG TRP A 10 3.380 1.271 2.467 1.00 0.00 C ATOM 115 CD1 TRP A 10 4.063 0.107 2.667 1.00 0.00 C ATOM 116 CD2 TRP A 10 3.745 1.722 1.143 1.00 0.00 C ATOM 117 NE1 TRP A 10 4.823 -0.196 1.570 1.00 0.00 N ATOM 118 CE2 TRP A 10 4.650 0.774 0.623 1.00 0.00 C ATOM 119 CE3 TRP A 10 3.406 2.822 0.340 1.00 0.00 C ATOM 120 CZ2 TRP A 10 5.218 0.895 -0.639 1.00 0.00 C ATOM 121 CZ3 TRP A 10 3.971 2.936 -0.914 1.00 0.00 C ATOM 122 CH2 TRP A 10 4.870 1.981 -1.392 1.00 0.00 C ATOM 0 H TRP A 10 1.208 0.433 1.825 1.00 0.00 H new ATOM 0 HA TRP A 10 0.487 2.063 4.131 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.858 2.960 3.630 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.615 1.422 4.434 1.00 0.00 H new ATOM 0 HD1 TRP A 10 4.011 -0.491 3.565 1.00 0.00 H new ATOM 0 HE1 TRP A 10 5.423 -1.015 1.474 1.00 0.00 H new ATOM 0 HE3 TRP A 10 2.713 3.569 0.698 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 5.911 0.156 -1.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.713 3.780 -1.537 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.299 2.103 -2.376 1.00 0.00 H new ATOM 133 N ARG A 11 -0.477 3.192 1.683 1.00 0.00 N ATOM 134 CA ARG A 11 -0.969 4.289 0.874 1.00 0.00 C ATOM 135 C ARG A 11 -2.486 4.420 1.073 1.00 0.00 C ATOM 136 O ARG A 11 -3.115 5.364 0.593 1.00 0.00 O ATOM 137 CB ARG A 11 -0.638 4.046 -0.605 1.00 0.00 C ATOM 138 CG ARG A 11 -0.126 5.279 -1.338 1.00 0.00 C ATOM 139 CD ARG A 11 -1.186 6.365 -1.424 1.00 0.00 C ATOM 140 NE ARG A 11 -0.714 7.556 -2.132 1.00 0.00 N ATOM 141 CZ ARG A 11 -1.442 8.662 -2.291 1.00 0.00 C ATOM 142 NH1 ARG A 11 -2.673 8.728 -1.785 1.00 0.00 N ATOM 143 NH2 ARG A 11 -0.941 9.703 -2.953 1.00 0.00 N ATOM 0 H ARG A 11 -1.076 2.366 1.670 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.486 5.216 1.182 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.112 3.258 -0.674 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.532 3.681 -1.111 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.753 5.669 -0.824 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.190 4.999 -2.343 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.066 5.970 -1.932 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.497 6.644 -0.417 1.00 0.00 H new ATOM 0 HE ARG A 11 0.226 7.539 -2.527 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.059 7.933 -1.276 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.230 9.574 -1.907 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.002 9.656 -3.340 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.500 10.548 -3.073 1.00 0.00 H new ATOM 157 N SEC A 12 -3.069 3.451 1.783 1.00 0.00 N ATOM 158 CA SEC A 12 -4.500 3.431 2.048 1.00 0.00 C ATOM 159 CB SEC A 12 -4.978 1.981 2.233 1.00 0.00 C ATOM 160 SE SEC A 12 -4.428 1.190 3.964 1.00 0.00 SE ATOM 161 C SEC A 12 -4.834 4.241 3.297 1.00 0.00 C ATOM 162 O SEC A 12 -5.603 5.203 3.234 1.00 0.00 O ATOM 0 HA SEC A 12 -5.011 3.879 1.196 1.00 0.00 H new TER 167 SEC A 12