USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 58 hydrogens (28 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 1 ASP H2 : A 1 ASP N : A 8 DGN C :(NH2R) USER MOD NoAdj-H: A 5 DPR H : A 5 DPR N : A 4 THR C :(H bumps) USER MOD NoAdj-H: A 6 DAR H2 : A 6 DAR N : A 5 DPR C :(H bumps) USER MOD NoAdj-H: A 8 DGN H2 : A 8 DGN N : A 7 GLN C :(H bumps) USER MOD NoAdj-H: A 8 DGN H : A 8 DGN N : A 7 GLN C :(H bumps) USER MOD Single : A 1 ASP N :NH3+ -162:sc= 0 (180deg=-0.222) USER MOD Single : A 4 THR OG1 : rot 92:sc= 1.24 USER MOD Single : A 7 GLN : amide:sc= 0.0278 X(o=0.028,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 36.541 20.343 23.194 1.00 0.00 N ATOM 2 CA ASP A 1 35.955 21.527 23.792 1.00 0.00 C ATOM 3 C ASP A 1 35.582 22.656 22.838 1.00 0.00 C ATOM 4 O ASP A 1 34.648 23.414 23.118 1.00 0.00 O ATOM 5 CB ASP A 1 36.774 22.115 24.932 1.00 0.00 C ATOM 6 CG ASP A 1 37.159 21.064 25.958 1.00 0.00 C ATOM 7 OD1 ASP A 1 36.437 21.003 26.981 1.00 0.00 O ATOM 8 OD2 ASP A 1 38.184 20.361 25.801 1.00 0.00 O1- ATOM 0 H1 ASP A 1 36.472 19.547 23.860 1.00 0.00 H new ATOM 0 H3 ASP A 1 37.541 20.524 22.973 1.00 0.00 H new ATOM 0 HA ASP A 1 35.024 21.112 24.178 1.00 0.00 H new ATOM 0 HB2 ASP A 1 37.676 22.576 24.530 1.00 0.00 H new ATOM 0 HB3 ASP A 1 36.202 22.905 25.419 1.00 0.00 H new ATOM 13 N ASP A 2 36.329 22.827 21.749 1.00 0.00 N ATOM 14 CA ASP A 2 36.151 23.909 20.812 1.00 0.00 C ATOM 15 C ASP A 2 35.191 23.536 19.688 1.00 0.00 C ATOM 16 O ASP A 2 35.344 22.553 18.968 1.00 0.00 O ATOM 17 CB ASP A 2 37.512 24.418 20.379 1.00 0.00 C ATOM 18 CG ASP A 2 37.490 25.616 19.433 1.00 0.00 C ATOM 19 OD1 ASP A 2 36.447 25.941 18.835 1.00 0.00 O ATOM 20 OD2 ASP A 2 38.605 26.160 19.286 1.00 0.00 O1- ATOM 0 H ASP A 2 37.090 22.196 21.497 1.00 0.00 H new ATOM 0 HA ASP A 2 35.651 24.752 21.289 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.080 24.689 21.269 1.00 0.00 H new ATOM 0 HB3 ASP A 2 38.049 23.603 19.894 1.00 0.00 H new ATOM 25 N PRO A 3 34.098 24.275 19.505 1.00 0.00 N ATOM 26 CA PRO A 3 33.146 24.029 18.443 1.00 0.00 C ATOM 27 C PRO A 3 33.753 24.131 17.048 1.00 0.00 C ATOM 28 O PRO A 3 33.123 23.579 16.147 1.00 0.00 O ATOM 29 CB PRO A 3 32.051 25.088 18.535 1.00 0.00 C ATOM 30 CG PRO A 3 32.807 26.251 19.150 1.00 0.00 C ATOM 31 CD PRO A 3 33.703 25.520 20.151 1.00 0.00 C ATOM 0 HA PRO A 3 32.776 23.012 18.575 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.639 25.338 17.557 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.218 24.764 19.159 1.00 0.00 H new ATOM 0 HG2 PRO A 3 33.383 26.806 18.410 1.00 0.00 H new ATOM 0 HG3 PRO A 3 32.142 26.964 19.636 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.576 26.122 20.405 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.170 25.324 21.081 1.00 0.00 H new ATOM 39 N THR A 4 34.914 24.760 16.834 1.00 0.00 N ATOM 40 CA THR A 4 35.660 24.773 15.596 1.00 0.00 C ATOM 41 C THR A 4 35.968 23.407 15.004 1.00 0.00 C ATOM 42 O THR A 4 36.843 22.725 15.538 1.00 0.00 O ATOM 43 CB THR A 4 36.963 25.555 15.725 1.00 0.00 C ATOM 44 OG1 THR A 4 36.686 26.797 16.334 1.00 0.00 O ATOM 45 CG2 THR A 4 37.759 25.817 14.455 1.00 0.00 C ATOM 0 H THR A 4 35.373 25.300 17.568 1.00 0.00 H new ATOM 0 HA THR A 4 34.980 25.269 14.903 1.00 0.00 H new ATOM 0 HB THR A 4 37.603 24.900 16.316 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.798 26.718 17.304 1.00 0.00 H new ATOM 0 HG21 THR A 4 38.659 26.382 14.699 1.00 0.00 H new ATOM 0 HG22 THR A 4 38.039 24.868 13.999 1.00 0.00 H new ATOM 0 HG23 THR A 4 37.150 26.390 13.756 1.00 0.00 H new HETATM 53 N DPR A 5 35.228 23.021 13.958 1.00 0.00 N HETATM 54 CA DPR A 5 35.370 21.679 13.443 1.00 0.00 C HETATM 55 CB DPR A 5 34.418 21.674 12.257 1.00 0.00 C HETATM 56 CG DPR A 5 33.389 22.770 12.521 1.00 0.00 C HETATM 57 CD DPR A 5 34.261 23.809 13.223 1.00 0.00 C HETATM 58 C DPR A 5 35.078 20.570 14.444 1.00 0.00 C HETATM 59 O DPR A 5 35.551 19.453 14.268 1.00 0.00 O HETATM 0 HG3 DPR A 5 32.947 23.153 11.601 1.00 0.00 H new HETATM 0 HG2 DPR A 5 32.568 22.425 13.150 1.00 0.00 H new HETATM 0 HD3 DPR A 5 33.672 24.439 13.889 1.00 0.00 H new HETATM 0 HD2 DPR A 5 34.748 24.470 12.506 1.00 0.00 H new HETATM 0 HB3 DPR A 5 34.955 21.863 11.328 1.00 0.00 H new HETATM 0 HB2 DPR A 5 33.933 20.703 12.153 1.00 0.00 H new HETATM 0 HA DPR A 5 36.404 21.456 13.179 1.00 0.00 H new HETATM 67 N DAR A 6 34.461 20.815 15.602 1.00 0.00 N HETATM 68 CA DAR A 6 34.285 19.850 16.664 1.00 0.00 C HETATM 69 CB DAR A 6 33.258 20.360 17.672 1.00 0.00 C HETATM 70 CG DAR A 6 32.763 19.255 18.600 1.00 0.00 C HETATM 71 CD DAR A 6 31.568 19.570 19.504 1.00 0.00 C HETATM 72 NE DAR A 6 31.896 20.590 20.491 1.00 0.00 N HETATM 73 CZ DAR A 6 31.251 21.754 20.656 1.00 0.00 C HETATM 74 NH1 DAR A 6 31.517 22.557 21.700 1.00 0.00 N1+ HETATM 75 NH2 DAR A 6 30.238 22.180 19.880 1.00 0.00 N HETATM 76 C DAR A 6 35.606 19.428 17.305 1.00 0.00 C HETATM 77 O DAR A 6 35.777 18.249 17.605 1.00 0.00 O HETATM 0 HH22 DAR A 6 29.795 23.080 20.068 1.00 0.00 H new HETATM 0 HH21 DAR A 6 29.913 21.603 19.104 1.00 0.00 H new HETATM 0 HH12 DAR A 6 31.015 23.438 21.807 1.00 0.00 H new HETATM 0 HH11 DAR A 6 32.221 22.285 22.386 1.00 0.00 H new HETATM 0 HG3 DAR A 6 32.502 18.393 17.986 1.00 0.00 H new HETATM 0 HG2 DAR A 6 33.595 18.953 19.236 1.00 0.00 H new HETATM 0 HE DAR A 6 32.685 20.403 21.110 1.00 0.00 H new HETATM 0 HD3 DAR A 6 30.730 19.908 18.895 1.00 0.00 H new HETATM 0 HD2 DAR A 6 31.246 18.661 20.012 1.00 0.00 H new HETATM 0 HB3 DAR A 6 33.701 21.160 18.266 1.00 0.00 H new HETATM 0 HB2 DAR A 6 32.411 20.791 17.138 1.00 0.00 H new HETATM 0 HA DAR A 6 33.888 18.933 16.228 1.00 0.00 H new HETATM 0 H DAR A 6 33.930 21.686 15.611 1.00 0.00 H new ATOM 91 N GLN A 7 36.509 20.389 17.519 1.00 0.00 N ATOM 92 CA GLN A 7 37.780 20.079 18.151 1.00 0.00 C ATOM 93 C GLN A 7 37.661 19.862 19.654 1.00 0.00 C ATOM 94 O GLN A 7 38.236 20.661 20.388 1.00 0.00 O ATOM 95 CB GLN A 7 38.834 21.079 17.706 1.00 0.00 C ATOM 96 CG GLN A 7 39.403 20.945 16.292 1.00 0.00 C ATOM 97 CD GLN A 7 40.400 22.059 16.022 1.00 0.00 C ATOM 98 OE1 GLN A 7 41.525 22.031 16.535 1.00 0.00 O ATOM 99 NE2 GLN A 7 39.966 23.059 15.254 1.00 0.00 N ATOM 0 H GLN A 7 36.381 21.369 17.267 1.00 0.00 H new ATOM 0 HA GLN A 7 38.126 19.105 17.805 1.00 0.00 H new ATOM 0 HB2 GLN A 7 38.407 22.078 17.800 1.00 0.00 H new ATOM 0 HB3 GLN A 7 39.666 21.020 18.407 1.00 0.00 H new ATOM 0 HG2 GLN A 7 39.889 19.976 16.178 1.00 0.00 H new ATOM 0 HG3 GLN A 7 38.595 20.985 15.561 1.00 0.00 H new ATOM 0 HE21 GLN A 7 39.027 23.027 14.858 1.00 0.00 H new ATOM 0 HE22 GLN A 7 40.573 23.856 15.063 1.00 0.00 H new HETATM 108 N DGN A 8 36.901 18.872 20.137 1.00 0.00 N HETATM 109 CA DGN A 8 36.773 18.574 21.549 1.00 0.00 C HETATM 110 C DGN A 8 35.923 19.642 22.238 1.00 0.00 C HETATM 111 O DGN A 8 34.752 19.934 22.032 1.00 0.00 O HETATM 112 CB DGN A 8 36.170 17.172 21.545 1.00 0.00 C HETATM 113 CG DGN A 8 37.136 16.020 21.298 1.00 0.00 C HETATM 114 CD DGN A 8 38.148 15.893 22.425 1.00 0.00 C HETATM 115 OE1 DGN A 8 39.274 16.390 22.423 1.00 0.00 O HETATM 116 NE2 DGN A 8 37.876 14.992 23.375 1.00 0.00 N HETATM 0 HE22 DGN A 8 38.520 14.864 24.156 1.00 0.00 H new HETATM 0 HE21 DGN A 8 37.025 14.433 23.319 1.00 0.00 H new HETATM 0 HG3 DGN A 8 36.577 15.089 21.202 1.00 0.00 H new HETATM 0 HG2 DGN A 8 37.658 16.177 20.354 1.00 0.00 H new HETATM 0 HB3 DGN A 8 35.681 17.008 22.505 1.00 0.00 H new HETATM 0 HB2 DGN A 8 35.393 17.136 20.781 1.00 0.00 H new HETATM 0 HA DGN A 8 37.703 18.590 22.117 1.00 0.00 H new TER 125 DGN A 8