==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-FEB-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ELECTRON TRANSPORT 19-OCT-10 3PAC . COMPND 2 MOLECULE: SHELL PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CITROBACTER FREUNDII; . AUTHOR A.H.PANG,M.J.WARREN,R.W.PICKERSGILL . 183 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8418.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 140 76.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 53 29.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 6 3.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 35.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 1 0 0 1 0 0 0 0 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 0 0 0 0 1 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 2 A S 0 0 103 0, 0.0 2,-0.3 0, 0.0 76,-0.2 0.000 360.0 360.0 360.0 -59.2 23.3 51.5 20.1 2 3 A Q E -A 76 0A 40 74,-1.7 74,-3.2 46,-0.1 2,-0.3 -0.941 360.0-140.7-124.9 161.7 26.1 48.9 19.6 3 4 A A E - B 0 47A 0 44,-3.4 44,-1.3 -2,-0.3 2,-0.5 -0.895 6.0-145.2-110.8 155.6 27.9 47.9 16.4 4 5 A I E -AB 73 46A 0 69,-2.4 69,-2.8 -2,-0.3 2,-0.4 -0.976 13.1-163.3-111.2 130.0 29.0 44.4 15.3 5 6 A G E -AB 72 45A 0 40,-3.1 40,-3.2 -2,-0.5 2,-0.4 -0.929 4.2-168.2-114.3 138.2 32.2 44.0 13.4 6 7 A I E +AB 71 44A 1 65,-2.4 65,-2.1 -2,-0.4 2,-0.4 -0.962 9.5 176.4-127.9 138.2 33.1 40.9 11.4 7 8 A L E -AB 70 43A 0 36,-2.3 36,-3.0 -2,-0.4 2,-0.4 -0.973 6.8-170.4-142.2 121.1 36.4 39.8 9.9 8 9 A E E -AB 69 42A 8 61,-2.8 60,-3.0 -2,-0.4 61,-1.2 -0.950 11.5-175.8-119.3 134.1 36.8 36.5 8.1 9 10 A L E -AB 67 41A 0 32,-2.0 32,-1.9 -2,-0.4 58,-0.2 -0.913 34.7-138.1-130.9 157.6 40.3 35.3 7.1 10 11 A T S S+ 0 0 74 56,-3.0 2,-0.4 -2,-0.3 57,-0.1 0.614 89.2 65.3 -88.3 -10.6 42.0 32.4 5.3 11 12 A S > - 0 0 33 55,-0.4 4,-1.3 1,-0.1 29,-0.1 -0.931 60.7-158.7-124.7 128.6 44.8 32.2 7.8 12 13 A I H > S+ 0 0 69 -2,-0.4 4,-2.2 27,-0.2 5,-0.2 0.872 99.6 48.7 -66.8 -40.4 44.7 31.2 11.5 13 14 A A H > S+ 0 0 74 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.901 111.9 48.9 -68.7 -39.5 48.0 33.0 12.3 14 15 A K H > S+ 0 0 35 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.858 109.6 54.7 -66.7 -31.9 46.8 36.1 10.5 15 16 A G H X S+ 0 0 0 -4,-1.3 4,-2.9 2,-0.2 5,-0.2 0.875 107.7 46.7 -71.2 -42.8 43.6 35.9 12.4 16 17 A M H X S+ 0 0 117 -4,-2.2 4,-2.8 2,-0.2 5,-0.2 0.945 114.7 48.2 -61.9 -42.9 45.3 35.8 15.8 17 18 A E H X S+ 0 0 104 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.896 114.3 45.7 -60.3 -45.1 47.5 38.7 14.7 18 19 A A H X S+ 0 0 0 -4,-2.5 4,-3.2 2,-0.2 5,-0.3 0.915 112.2 51.3 -69.4 -40.4 44.4 40.6 13.4 19 20 A G H X S+ 0 0 6 -4,-2.9 4,-2.5 1,-0.2 5,-0.2 0.947 112.2 47.2 -60.6 -47.1 42.4 39.9 16.6 20 21 A D H X S+ 0 0 80 -4,-2.8 4,-1.6 -5,-0.2 -1,-0.2 0.931 114.5 45.6 -57.4 -50.6 45.2 41.1 18.7 21 22 A A H X S+ 0 0 22 -4,-2.4 4,-1.2 -5,-0.2 -2,-0.2 0.887 112.1 51.3 -63.0 -43.0 45.7 44.2 16.7 22 23 A M H X S+ 0 0 0 -4,-3.2 4,-0.8 1,-0.2 3,-0.2 0.916 109.3 50.2 -62.6 -42.2 41.9 45.0 16.5 23 24 A L H < S+ 0 0 67 -4,-2.5 5,-0.3 -5,-0.3 3,-0.3 0.853 113.1 45.8 -63.8 -33.3 41.5 44.7 20.3 24 25 A K H < S+ 0 0 159 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.784 107.3 63.0 -78.5 -20.4 44.5 47.1 20.9 25 26 A S H < S- 0 0 32 -4,-1.2 2,-0.3 -3,-0.2 -1,-0.2 0.705 113.5 -1.3 -80.9 -22.8 43.2 49.5 18.3 26 27 A A S < S- 0 0 20 -4,-0.8 2,-1.9 -3,-0.3 -1,-0.1 -0.974 83.9 -82.6-162.4 161.9 39.9 50.6 19.7 27 28 A N S S+ 0 0 124 -2,-0.3 21,-0.5 -3,-0.1 2,-0.3 -0.491 75.8 132.2 -79.5 81.0 37.6 50.0 22.7 28 29 A V - 0 0 10 -2,-1.9 2,-0.4 -5,-0.3 19,-0.2 -0.905 50.2-130.4-130.1 157.7 35.8 46.9 21.5 29 30 A N E -C 46 0A 96 17,-2.5 17,-2.5 -2,-0.3 2,-0.3 -0.901 23.9-120.5-108.5 134.2 35.0 43.5 23.0 30 31 A L E +C 45 0A 76 -2,-0.4 15,-0.2 15,-0.2 3,-0.1 -0.593 34.3 170.2 -70.2 130.0 35.8 40.2 21.3 31 32 A L E + 0 0 23 13,-3.5 2,-0.3 1,-0.4 14,-0.2 0.740 68.4 14.0-107.5 -42.5 32.5 38.3 20.8 32 33 A V E +C 44 0A 8 12,-1.7 12,-2.4 2,-0.0 -1,-0.4 -0.999 54.9 163.3-136.8 134.7 33.7 35.5 18.5 33 34 A S E +C 43 0A 55 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.669 32.8 128.4-150.8 95.1 37.3 34.3 17.6 34 35 A K E -C 42 0A 106 8,-2.5 8,-3.4 -2,-0.2 2,-0.1 -0.985 53.1-113.3-151.0 156.5 37.4 30.8 16.1 35 36 A T E +C 41 0A 74 -2,-0.3 2,-0.3 6,-0.3 6,-0.3 -0.479 37.1 174.9 -83.7 159.1 38.6 28.6 13.3 36 37 A I E >> +C 40 0A 19 4,-1.5 4,-2.7 -2,-0.1 3,-1.4 -0.956 42.7 13.3-156.3 173.5 36.1 27.1 10.8 37 38 A C T 34 S- 0 0 60 -2,-0.3 -2,-0.0 1,-0.2 92,-0.0 -0.128 121.8 -31.5 45.0-149.7 36.0 25.1 7.6 38 39 A P T 34 S- 0 0 134 0, 0.0 -1,-0.2 0, 0.0 -3,-0.0 0.171 132.8 -28.2 -85.6 21.0 39.4 23.4 6.6 39 40 A G T <4 S+ 0 0 31 -3,-1.4 -27,-0.2 1,-0.1 -2,-0.2 0.491 97.6 132.2 137.7 26.7 41.6 26.2 8.2 40 41 A K E < - C 0 36A 62 -4,-2.7 -4,-1.5 -29,-0.1 2,-0.3 -0.452 39.5-146.3 -90.7 173.8 39.6 29.5 8.0 41 42 A F E -BC 9 35A 8 -32,-1.9 -32,-2.0 -6,-0.3 2,-0.4 -0.993 6.2-159.1-148.7 136.8 39.2 32.0 11.0 42 43 A L E -BC 8 34A 2 -8,-3.4 -8,-2.5 -2,-0.3 2,-0.4 -0.968 5.5-174.8-127.7 130.2 36.4 34.3 12.2 43 44 A L E -BC 7 33A 0 -36,-3.0 -36,-2.3 -2,-0.4 2,-0.4 -0.955 3.1-178.1-113.7 133.5 36.5 37.3 14.4 44 45 A M E -BC 6 32A 0 -12,-2.4 -13,-3.5 -2,-0.4 -12,-1.7 -0.999 7.1-177.9-129.2 137.4 33.5 39.2 15.6 45 46 A L E -BC 5 30A 0 -40,-3.2 -40,-3.1 -2,-0.4 2,-0.3 -0.884 8.0-161.4-126.1 155.5 33.7 42.3 17.7 46 47 A G E +BC 4 29A 0 -17,-2.5 -17,-2.5 -2,-0.3 2,-0.3 -0.949 32.8 97.6-132.9 167.4 31.2 44.7 19.4 47 48 A G E S-B 3 0A 3 -44,-1.3 -44,-3.4 -2,-0.3 -19,-0.1 -0.951 74.8 -20.5 152.9-167.6 31.3 48.2 20.8 48 49 A D > - 0 0 94 -21,-0.5 4,-2.6 -2,-0.3 5,-0.2 -0.288 67.9-112.1 -67.9 151.1 30.4 51.7 19.8 49 50 A V H > S+ 0 0 60 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.828 114.3 52.8 -59.9 -38.6 30.2 52.2 16.1 50 51 A G H > S+ 0 0 43 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.930 112.4 45.3 -61.1 -42.2 33.2 54.5 15.8 51 52 A A H > S+ 0 0 20 1,-0.2 4,-2.8 2,-0.2 -2,-0.2 0.907 113.9 49.7 -75.1 -33.3 35.4 52.0 17.7 52 53 A V H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 5,-0.2 0.927 110.5 49.1 -72.6 -40.1 34.1 49.1 15.7 53 54 A Q H X S+ 0 0 105 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.900 113.0 48.2 -65.2 -34.6 34.7 50.8 12.4 54 55 A Q H X S+ 0 0 104 -4,-2.0 4,-2.2 -5,-0.2 -2,-0.2 0.937 112.3 48.9 -70.9 -41.5 38.2 51.6 13.5 55 56 A A H X S+ 0 0 0 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.945 113.3 45.7 -61.8 -45.4 38.9 48.0 14.6 56 57 A I H X S+ 0 0 8 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.829 110.1 53.6 -75.3 -28.3 37.6 46.5 11.5 57 58 A A H X S+ 0 0 55 -4,-1.9 4,-2.2 -5,-0.2 -1,-0.2 0.905 110.1 49.5 -62.9 -45.8 39.5 49.0 9.3 58 59 A T H X S+ 0 0 36 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.941 115.3 43.1 -55.2 -45.9 42.7 48.0 11.2 59 60 A G H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.861 110.9 53.0 -76.5 -37.6 42.0 44.3 10.7 60 61 A T H X S+ 0 0 45 -4,-2.4 4,-1.3 2,-0.2 -1,-0.2 0.937 111.1 48.4 -60.3 -49.4 40.9 44.6 7.0 61 62 A S H < S+ 0 0 95 -4,-2.2 3,-0.4 1,-0.2 -2,-0.2 0.931 113.6 45.9 -58.6 -48.8 44.2 46.4 6.3 62 63 A L H < S+ 0 0 61 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.855 107.3 60.2 -54.9 -38.8 46.3 43.8 8.2 63 64 A A H >< S+ 0 0 0 -4,-2.1 3,-2.2 1,-0.2 -1,-0.2 0.843 74.4 163.5 -61.7 -36.0 44.4 40.9 6.5 64 65 A G G >< S- 0 0 48 -4,-1.3 3,-1.4 -3,-0.4 -1,-0.2 -0.255 73.1 -8.1 43.6-124.7 45.3 41.9 2.9 65 66 A D G 3 S+ 0 0 152 1,-0.3 -1,-0.3 -56,-0.0 -2,-0.1 0.439 128.6 70.9 -81.7 -0.1 44.8 39.0 0.5 66 67 A M G < S+ 0 0 50 -3,-2.2 -56,-3.0 -4,-0.1 2,-0.4 0.392 74.9 111.7 -90.2 0.9 44.0 36.6 3.3 67 68 A L E < -A 9 0A 57 -3,-1.4 -58,-0.3 -58,-0.2 3,-0.1 -0.610 41.8-179.1 -73.9 125.8 40.7 38.5 3.9 68 69 A V E - 0 0 52 -60,-3.0 2,-0.3 1,-0.4 -59,-0.2 0.869 67.8 -45.3 -86.6 -41.9 37.5 36.5 3.0 69 70 A D E -A 8 0A 76 -61,-1.2 -61,-2.8 2,-0.0 -1,-0.4 -0.937 49.9-159.5 178.4 155.5 35.2 39.4 4.0 70 71 A S E +A 7 0A 30 -2,-0.3 2,-0.3 -63,-0.2 -63,-0.2 -0.971 13.2 175.3-148.9 156.7 34.5 42.0 6.7 71 72 A L E -A 6 0A 38 -65,-2.1 -65,-2.4 -2,-0.3 2,-0.4 -0.983 22.0-145.5-159.4 153.2 31.5 44.1 7.6 72 73 A V E -A 5 0A 45 -2,-0.3 -67,-0.2 -67,-0.2 -2,-0.0 -0.998 12.4-161.1-128.3 126.4 30.3 46.5 10.2 73 74 A L E -A 4 0A 21 -69,-2.8 -69,-2.4 -2,-0.4 3,-0.3 -0.952 15.8-156.0-106.5 108.3 26.7 46.4 11.2 74 75 A P E + 0 0 75 0, 0.0 -71,-0.2 0, 0.0 -26,-0.0 -0.332 62.5 22.4 -76.6 155.4 25.7 49.6 12.8 75 76 A N E S+ 0 0 107 1,-0.2 2,-0.4 -2,-0.1 -72,-0.2 0.869 71.7 163.8 69.4 47.2 22.9 50.1 15.3 76 77 A I E -A 2 0A 4 -74,-3.2 -74,-1.7 -3,-0.3 -1,-0.2 -0.807 45.6-104.9-104.3 133.6 22.4 46.7 16.7 77 78 A H >> - 0 0 70 -2,-0.4 3,-1.9 -76,-0.2 4,-0.5 -0.317 29.3-122.7 -51.9 136.8 20.4 46.3 19.9 78 79 A A T >4 S+ 0 0 48 1,-0.3 3,-1.1 2,-0.2 -1,-0.1 0.810 107.2 66.3 -58.5 -31.0 22.8 45.5 22.8 79 80 A S T 3> S+ 0 0 32 1,-0.2 4,-0.9 2,-0.2 -1,-0.3 0.769 90.8 65.9 -63.9 -23.4 21.1 42.3 23.7 80 81 A V H <> S+ 0 0 0 -3,-1.9 4,-1.0 1,-0.2 -1,-0.2 0.827 89.9 65.2 -65.6 -28.2 22.2 40.8 20.4 81 82 A L H XX S+ 0 0 11 -3,-1.1 4,-1.7 -4,-0.5 3,-1.0 0.957 102.5 43.2 -67.8 -51.3 25.9 40.9 21.4 82 83 A P H 3> S+ 0 0 53 0, 0.0 4,-2.7 0, 0.0 -1,-0.2 0.782 109.0 60.7 -59.9 -25.6 25.8 38.4 24.3 83 84 A A H 3< S+ 0 0 0 -4,-0.9 42,-2.6 1,-0.2 -2,-0.2 0.743 108.2 45.9 -72.3 -19.5 23.5 36.1 22.1 84 85 A I H << S+ 0 0 11 -4,-1.0 -1,-0.2 -3,-1.0 -3,-0.1 0.887 118.9 37.9 -88.1 -41.8 26.4 36.0 19.7 85 86 A S H < S- 0 0 69 -4,-1.7 -2,-0.2 -53,-0.1 2,-0.1 0.767 135.3 -29.9 -80.5 -27.0 29.2 35.4 22.2 86 87 A G S < S- 0 0 37 -4,-2.7 2,-0.4 -5,-0.2 39,-0.4 -0.400 87.8 -54.0-151.1-131.0 27.2 33.0 24.4 87 88 A L - 0 0 88 -2,-0.1 2,-0.2 37,-0.1 37,-0.2 -0.990 39.9-135.9-124.6 137.2 23.6 32.4 25.5 88 89 A N - 0 0 36 35,-3.3 2,-0.2 -2,-0.4 33,-0.0 -0.648 38.2-101.9 -78.9 152.0 21.3 35.1 27.0 89 90 A S - 0 0 107 -2,-0.2 2,-0.5 1,-0.1 -1,-0.1 -0.505 32.5-116.9 -77.9 147.9 19.3 33.8 30.0 90 91 A V + 0 0 47 -2,-0.2 3,-0.1 1,-0.2 -1,-0.1 -0.716 30.2 178.2 -89.1 125.1 15.7 32.8 29.4 91 92 A D S S+ 0 0 125 -2,-0.5 2,-0.3 1,-0.3 -1,-0.2 0.508 74.5 22.1-100.4 -10.9 13.3 35.0 31.4 92 93 A K - 0 0 87 3,-0.1 -1,-0.3 29,-0.0 3,-0.2 -0.908 57.8-170.4-164.6 130.1 10.1 33.3 30.0 93 94 A R + 0 0 126 -2,-0.3 78,-0.1 1,-0.2 49,-0.1 0.211 48.4 114.5-116.7 15.5 9.6 29.9 28.4 94 95 A Q S S+ 0 0 88 1,-0.1 77,-3.9 77,-0.1 2,-0.3 0.861 87.8 2.2 -56.8 -41.7 6.2 29.7 26.9 95 96 A A E -DE 141 170B 0 46,-1.5 46,-1.8 75,-0.3 2,-0.3 -0.980 59.4-147.5-143.9 157.7 7.4 29.5 23.3 96 97 A V E -DE 140 169B 0 73,-2.4 73,-3.8 -2,-0.3 2,-0.4 -0.920 12.4-163.9-122.3 140.9 10.5 29.3 21.2 97 98 A G E -DE 139 168B 0 42,-1.9 42,-2.2 -2,-0.3 2,-0.4 -0.984 2.5-168.6-121.2 148.6 11.0 30.7 17.8 98 99 A I E -DE 138 167B 44 69,-2.2 69,-2.5 -2,-0.4 2,-0.4 -0.996 4.6-174.6-136.8 133.6 13.8 29.9 15.4 99 100 A V E -DE 137 166B 1 38,-1.4 38,-2.3 -2,-0.4 2,-0.4 -0.996 9.2-162.4-128.9 129.2 14.7 31.7 12.2 100 101 A E E +DE 136 165B 56 65,-2.6 64,-3.0 -2,-0.4 65,-1.3 -0.902 14.8 176.7-116.5 135.2 17.4 30.2 9.9 101 102 A T E -DE 135 163B 0 34,-2.7 34,-2.3 -2,-0.4 2,-0.6 -0.905 37.0-107.9-134.3 160.8 19.0 32.3 7.3 102 103 A W E S+D 134 0B 119 60,-2.3 4,-0.3 -2,-0.3 32,-0.2 -0.878 92.6 15.5 -85.6 116.7 21.7 32.3 4.7 103 104 A S S > S- 0 0 24 30,-3.4 4,-1.7 -2,-0.6 29,-0.2 0.431 77.5-111.4 93.4 139.0 24.7 34.5 6.0 104 105 A V H > S+ 0 0 2 27,-2.0 4,-2.8 1,-0.2 5,-0.2 0.833 116.1 60.4 -71.9 -32.0 25.4 35.8 9.5 105 106 A A H > S+ 0 0 24 26,-0.6 4,-2.5 2,-0.2 5,-0.3 0.920 105.9 45.8 -52.4 -51.0 24.6 39.4 8.3 106 107 A A H > S+ 0 0 1 -4,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.888 115.0 49.7 -60.0 -43.1 21.0 38.4 7.4 107 108 A C H X S+ 0 0 0 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.895 111.7 45.8 -66.4 -41.5 20.7 36.6 10.7 108 109 A I H X S+ 0 0 0 -4,-2.8 4,-3.0 2,-0.2 -2,-0.2 0.937 115.0 47.1 -65.9 -47.1 22.0 39.5 12.9 109 110 A C H X S+ 0 0 41 -4,-2.5 4,-2.5 -5,-0.2 -2,-0.2 0.911 113.1 49.6 -59.9 -41.1 19.9 42.0 11.1 110 111 A A H X S+ 0 0 0 -4,-2.1 4,-2.9 -5,-0.3 -1,-0.2 0.940 112.6 46.7 -65.2 -44.6 16.9 39.7 11.4 111 112 A A H X S+ 0 0 0 -4,-2.3 4,-2.9 2,-0.2 5,-0.3 0.929 110.7 53.0 -62.1 -43.1 17.5 39.2 15.1 112 113 A D H X S+ 0 0 12 -4,-3.0 4,-2.5 1,-0.2 -2,-0.2 0.943 111.7 45.1 -57.3 -50.5 18.0 42.9 15.7 113 114 A R H X S+ 0 0 116 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.894 111.2 54.2 -58.4 -42.4 14.7 43.6 14.0 114 115 A A H X S+ 0 0 0 -4,-2.9 4,-0.6 1,-0.2 3,-0.3 0.924 112.4 42.9 -54.9 -50.5 13.1 40.8 16.0 115 116 A V H >< S+ 0 0 16 -4,-2.9 3,-0.6 1,-0.2 -2,-0.2 0.868 114.3 50.7 -71.1 -33.6 14.3 42.3 19.3 116 117 A K H 3< S+ 0 0 113 -4,-2.5 -1,-0.2 -5,-0.3 -2,-0.2 0.752 115.5 41.8 -76.4 -20.1 13.4 45.9 18.3 117 118 A A H 3< S+ 0 0 42 -4,-1.7 2,-0.2 -3,-0.3 -1,-0.2 0.386 120.2 27.7-106.2 -0.1 9.8 45.0 17.3 118 119 A S S << S- 0 0 13 -4,-0.6 28,-0.1 -3,-0.6 27,-0.1 -0.755 75.2-114.1-143.4-175.4 8.8 42.6 20.0 119 120 A N + 0 0 144 -2,-0.2 -4,-0.1 23,-0.1 27,-0.1 0.086 66.8 128.3-112.6 21.5 9.5 41.9 23.7 120 121 A V - 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