USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 65 hydrogens (27 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 4 DCY H2 : A 4 DCY N : A 3 ALA C :(H bumps) USER MOD NoAdj-H: A 4 DCY H : A 4 DCY N : A 3 ALA C :(H bumps) USER MOD NoAdj-H: A 6 NAL H2 : A 6 NAL N : A 5 ARG C :(H bumps) USER MOD NoAdj-H: A 6 NAL H : A 6 NAL N : A 5 ARG C :(H bumps) USER MOD NoAdj-H: A 8 LE1 HNA : A 8 LE1 N : A 7 HIS C :(H bumps) USER MOD NoAdj-H: A 8 LE1 HN : A 8 LE1 N : A 7 HIS C :(H bumps) USER MOD Single : A 7 HIS : no HD1:sc= -0.304 K(o=-0.3,f=-1.5) USER MOD Single : A 8 LE1 OXT : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 2.093 -1.933 7.232 1.00 0.00 C HETATM 2 O ACE A 1 1.422 -1.443 8.137 1.00 0.00 O HETATM 3 CH3 ACE A 1 2.616 -3.347 7.359 1.00 0.00 C HETATM 0 H1 ACE A 1 2.222 -3.955 6.545 1.00 0.00 H new HETATM 0 H2 ACE A 1 3.705 -3.338 7.311 1.00 0.00 H new HETATM 0 H3 ACE A 1 2.299 -3.768 8.313 1.00 0.00 H new ATOM 7 N ARG A 2 2.388 -1.303 6.096 1.00 0.00 N ATOM 8 CA ARG A 2 1.984 0.113 5.822 1.00 0.00 C ATOM 9 C ARG A 2 0.953 0.310 4.657 1.00 0.00 C ATOM 10 O ARG A 2 0.101 1.193 4.756 1.00 0.00 O ATOM 11 CB ARG A 2 3.271 1.000 5.799 1.00 0.00 C ATOM 12 CG ARG A 2 3.733 1.689 4.485 1.00 0.00 C ATOM 13 CD ARG A 2 5.180 2.265 4.468 1.00 0.00 C ATOM 14 NE ARG A 2 5.747 2.739 5.769 1.00 0.00 N ATOM 15 CZ ARG A 2 5.335 3.795 6.471 1.00 0.00 C ATOM 16 NH1 ARG A 2 5.838 3.978 7.657 1.00 0.00 N ATOM 17 NH2 ARG A 2 4.446 4.650 6.037 1.00 0.00 N ATOM 0 H ARG A 2 2.908 -1.737 5.334 1.00 0.00 H new ATOM 0 HA ARG A 2 1.363 0.473 6.642 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.133 1.785 6.542 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.097 0.377 6.143 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.645 0.967 3.673 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.041 2.502 4.265 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.844 1.497 4.071 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.202 3.099 3.767 1.00 0.00 H new ATOM 0 HE ARG A 2 6.523 2.203 6.156 1.00 0.00 H new ATOM 0 HH11 ARG A 2 6.528 3.323 8.025 1.00 0.00 H new ATOM 0 HH12 ARG A 2 5.543 4.777 8.218 1.00 0.00 H new ATOM 0 HH21 ARG A 2 4.028 4.527 5.115 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.170 5.440 6.621 1.00 0.00 H new ATOM 31 N ALA A 3 1.032 -0.477 3.566 1.00 0.00 N ATOM 32 CA ALA A 3 0.060 -0.416 2.434 1.00 0.00 C ATOM 33 C ALA A 3 -0.878 -1.660 2.222 1.00 0.00 C ATOM 34 O ALA A 3 -1.629 -1.676 1.243 1.00 0.00 O ATOM 35 CB ALA A 3 0.933 -0.147 1.188 1.00 0.00 C ATOM 0 H ALA A 3 1.765 -1.174 3.436 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.672 0.362 2.651 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.297 -0.087 0.305 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.468 0.794 1.315 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.650 -0.958 1.064 1.00 0.00 H new HETATM 41 N DCY A 4 -0.841 -2.713 3.068 1.00 0.00 N HETATM 42 CA DCY A 4 -1.510 -4.028 2.796 1.00 0.00 C HETATM 43 C DCY A 4 -1.149 -4.698 1.422 1.00 0.00 C HETATM 44 O DCY A 4 -2.061 -5.002 0.650 1.00 0.00 O HETATM 45 CB DCY A 4 -1.290 -4.944 4.035 1.00 0.00 C HETATM 46 SG DCY A 4 -1.087 -6.691 3.585 1.00 0.00 S HETATM 0 HB3 DCY A 4 -0.407 -4.608 4.578 1.00 0.00 H new HETATM 0 HB2 DCY A 4 -2.138 -4.843 4.712 1.00 0.00 H new HETATM 0 HA DCY A 4 -2.577 -3.847 2.662 1.00 0.00 H new ATOM 51 N ARG A 5 0.149 -4.881 1.112 1.00 0.00 N ATOM 52 CA ARG A 5 0.628 -5.388 -0.211 1.00 0.00 C ATOM 53 C ARG A 5 1.950 -6.223 -0.087 1.00 0.00 C ATOM 54 O ARG A 5 1.985 -7.367 -0.544 1.00 0.00 O ATOM 55 CB ARG A 5 0.775 -4.207 -1.228 1.00 0.00 C ATOM 56 CG ARG A 5 -0.513 -3.784 -1.983 1.00 0.00 C ATOM 57 CD ARG A 5 -0.723 -2.257 -2.054 1.00 0.00 C ATOM 58 NE ARG A 5 -2.019 -1.904 -2.706 1.00 0.00 N ATOM 59 CZ ARG A 5 -3.224 -1.951 -2.126 1.00 0.00 C ATOM 60 NH1 ARG A 5 -4.266 -1.653 -2.846 1.00 0.00 N ATOM 61 NH2 ARG A 5 -3.425 -2.282 -0.875 1.00 0.00 N ATOM 0 H ARG A 5 0.906 -4.684 1.767 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.126 -6.075 -0.595 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.157 -3.339 -0.691 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.529 -4.483 -1.966 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.476 -4.183 -2.997 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.375 -4.237 -1.493 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.697 -1.840 -1.047 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.098 -1.803 -2.609 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.983 -1.600 -3.679 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.151 -1.392 -3.825 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.197 -1.680 -2.431 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.634 -2.525 -0.278 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.372 -2.297 -0.497 1.00 0.00 H new HETATM 75 C1 NAL A 6 5.492 -2.713 0.295 1.00 0.00 C HETATM 76 C2 NAL A 6 5.109 -3.769 -0.536 1.00 0.00 C HETATM 77 C3 NAL A 6 4.312 -3.516 -1.656 1.00 0.00 C HETATM 78 C4 NAL A 6 3.844 -2.236 -1.926 1.00 0.00 C HETATM 79 C4A NAL A 6 4.194 -1.175 -1.095 1.00 0.00 C HETATM 80 C5 NAL A 6 3.729 0.119 -1.342 1.00 0.00 C HETATM 81 C6 NAL A 6 4.115 1.170 -0.516 1.00 0.00 C HETATM 82 C7 NAL A 6 4.971 0.947 0.559 1.00 0.00 C HETATM 83 C8 NAL A 6 5.445 -0.334 0.830 1.00 0.00 C HETATM 84 C8A NAL A 6 5.058 -1.411 0.030 1.00 0.00 C HETATM 85 C9 NAL A 6 5.490 -5.235 -0.206 1.00 0.00 C HETATM 86 CA NAL A 6 4.418 -6.229 0.393 1.00 0.00 C HETATM 87 C NAL A 6 4.843 -6.891 1.745 1.00 0.00 C HETATM 88 N NAL A 6 3.037 -5.648 0.468 1.00 0.00 N HETATM 89 O NAL A 6 4.947 -8.116 1.826 1.00 0.00 O HETATM 0 HA NAL A 6 4.378 -7.038 -0.337 1.00 0.00 H new HETATM 0 H92 NAL A 6 5.866 -5.684 -1.125 1.00 0.00 H new HETATM 0 H91 NAL A 6 6.323 -5.200 0.496 1.00 0.00 H new HETATM 0 H8 NAL A 6 6.121 -0.497 1.670 1.00 0.00 H new HETATM 0 H7 NAL A 6 5.272 1.781 1.193 1.00 0.00 H new HETATM 0 H6 NAL A 6 3.744 2.176 -0.712 1.00 0.00 H new HETATM 0 H5 NAL A 6 3.062 0.306 -2.184 1.00 0.00 H new HETATM 0 H4 NAL A 6 3.202 -2.062 -2.790 1.00 0.00 H new HETATM 0 H3 NAL A 6 4.054 -4.335 -2.327 1.00 0.00 H new HETATM 0 H1 NAL A 6 6.133 -2.906 1.155 1.00 0.00 H new ATOM 101 N HIS A 7 5.074 -6.086 2.799 1.00 0.00 N ATOM 102 CA HIS A 7 5.417 -6.552 4.184 1.00 0.00 C ATOM 103 C HIS A 7 4.425 -7.608 4.793 1.00 0.00 C ATOM 104 O HIS A 7 4.822 -8.736 5.092 1.00 0.00 O ATOM 105 CB HIS A 7 5.695 -5.353 5.173 1.00 0.00 C ATOM 106 CG HIS A 7 5.612 -3.879 4.720 1.00 0.00 C ATOM 107 ND1 HIS A 7 4.512 -3.312 4.096 1.00 0.00 N ATOM 108 CD2 HIS A 7 6.608 -2.903 4.892 1.00 0.00 C ATOM 109 CE1 HIS A 7 4.976 -2.041 3.900 1.00 0.00 C ATOM 110 NE2 HIS A 7 6.213 -1.681 4.361 1.00 0.00 N ATOM 0 H HIS A 7 5.030 -5.070 2.725 1.00 0.00 H new ATOM 0 HA HIS A 7 6.353 -7.097 4.059 1.00 0.00 H new ATOM 0 HB2 HIS A 7 5.000 -5.465 6.005 1.00 0.00 H new ATOM 0 HB3 HIS A 7 6.698 -5.502 5.573 1.00 0.00 H new ATOM 0 HD2 HIS A 7 7.558 -3.080 5.375 1.00 0.00 H new ATOM 0 HE1 HIS A 7 4.364 -1.319 3.380 1.00 0.00 H new ATOM 0 HE2 HIS A 7 6.699 -0.785 4.326 1.00 0.00 H new HETATM 118 O LE1 A 8 1.338 -7.576 2.669 1.00 0.00 O HETATM 119 C LE1 A 8 1.572 -8.473 3.476 1.00 0.00 C HETATM 120 CA LE1 A 8 2.003 -8.235 4.951 1.00 0.00 C HETATM 121 N LE1 A 8 3.133 -7.249 4.912 1.00 0.00 N HETATM 122 CB LE1 A 8 0.806 -7.855 5.932 1.00 0.00 C HETATM 123 C9 LE1 A 8 0.717 -8.866 7.099 1.00 0.00 C HETATM 124 C8 LE1 A 8 0.855 -6.462 6.595 1.00 0.00 C HETATM 125 SG LE1 A 8 -0.853 -7.913 5.168 1.00 0.00 S HETATM 126 OXT LE1 A 8 1.536 -9.794 3.141 1.00 0.00 O HETATM 0 HXT LE1 A 8 1.779 -9.899 2.198 1.00 0.00 H new HETATM 0 HA LE1 A 8 2.348 -9.166 5.401 1.00 0.00 H new HETATM 0 H9B LE1 A 8 0.544 -9.866 6.702 1.00 0.00 H new HETATM 0 H9A LE1 A 8 1.651 -8.856 7.661 1.00 0.00 H new HETATM 0 H9 LE1 A 8 -0.106 -8.590 7.758 1.00 0.00 H new HETATM 0 H8B LE1 A 8 1.761 -6.376 7.194 1.00 0.00 H new HETATM 0 H8A LE1 A 8 0.855 -5.692 5.824 1.00 0.00 H new HETATM 0 H8 LE1 A 8 -0.017 -6.333 7.236 1.00 0.00 H new TER 136 LE1 A 8