==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 28-NOV-09 3KUX . COMPND 2 MOLECULE: PUTATIVE OXIDOREDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: YERSINIA PESTIS; . AUTHOR S.M.ANDERSON,Z.WAWRZAK,E.GORDON,K.KWON,A.EDWARDS,A.SAVCHENKO . 349 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16268.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 237 67.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 13.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.9 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 . 25 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 89 25.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 2.6 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 2 3 0 0 0 1 1 1 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 2 1 0 1 1 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 . 2 1 0 2 1 1 1 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 0 0 0 1 0 1 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 88 0, 0.0 2,-0.4 0, 0.0 311,-0.1 0.000 360.0 360.0 360.0 170.4 -3.0 39.2 -30.5 2 -1 A N > - 0 0 101 1,-0.1 4,-1.9 5,-0.0 30,-0.1 -0.722 360.0-167.0 -94.7 128.3 -6.4 40.5 -29.7 3 0 A A T 4 S+ 0 0 35 -2,-0.4 29,-0.2 2,-0.2 -1,-0.1 0.314 100.9 49.5 -83.4 5.4 -7.9 40.7 -26.2 4 1 A X T 4 S+ 0 0 190 27,-0.1 -1,-0.2 28,-0.1 28,-0.1 0.715 129.8 14.4-107.1 -40.2 -11.1 41.3 -28.1 5 2 A A T 4 S+ 0 0 84 1,-0.0 2,-0.3 27,-0.0 -2,-0.2 0.344 119.4 63.8-120.4 2.7 -11.0 38.5 -30.6 6 3 A D < - 0 0 75 -4,-1.9 2,-0.4 -5,-0.1 -1,-0.0 -0.970 59.2-158.6-134.3 148.7 -8.3 36.2 -29.2 7 4 A K - 0 0 105 -2,-0.3 2,-0.6 24,-0.0 26,-0.2 -0.966 14.0-146.4-131.0 141.1 -7.9 34.1 -26.0 8 5 A I E -a 33 0A 1 24,-3.3 26,-2.5 -2,-0.4 2,-0.3 -0.928 27.9-137.6-100.6 114.6 -5.1 32.6 -24.0 9 6 A K E -a 34 0A 64 -2,-0.6 60,-2.6 58,-0.4 61,-2.1 -0.587 22.5-157.3 -78.8 132.7 -6.3 29.3 -22.5 10 7 A V E -ab 35 70A 0 24,-3.2 27,-1.6 -2,-0.3 26,-1.0 -0.863 13.6-153.7-117.5 143.6 -5.3 28.9 -18.9 11 8 A G E -ab 37 71A 0 59,-3.3 61,-2.3 -2,-0.4 2,-0.4 -0.961 12.7-158.9-115.6 118.3 -4.8 25.8 -16.6 12 9 A L E -ab 38 72A 0 25,-2.6 27,-2.1 -2,-0.5 2,-0.8 -0.769 12.4-136.3 -97.0 140.4 -5.2 26.3 -12.8 13 10 A L E -a 39 0A 1 59,-1.4 3,-0.3 -2,-0.4 6,-0.1 -0.831 61.7 -29.2-104.1 106.0 -3.6 23.9 -10.4 14 11 A G - 0 0 18 25,-1.6 26,-0.2 -2,-0.8 25,-0.1 0.021 65.2-100.9 81.0 168.8 -5.8 22.8 -7.5 15 12 A Y + 0 0 18 4,-0.1 -1,-0.2 23,-0.1 25,-0.1 -0.341 61.9 146.7-125.3 52.2 -8.6 24.8 -5.7 16 13 A G S > S- 0 0 43 -3,-0.3 4,-2.4 1,-0.1 5,-0.3 0.002 71.1 -79.1 -71.5-174.9 -6.8 26.0 -2.6 17 14 A Y H > S+ 0 0 121 1,-0.2 4,-2.0 2,-0.2 5,-0.3 0.837 133.0 50.4 -56.1 -34.3 -7.5 29.2 -0.8 18 15 A A H >>S+ 0 0 19 56,-0.3 4,-2.8 2,-0.2 5,-1.5 0.914 110.7 45.2 -73.7 -44.6 -5.4 31.0 -3.4 19 16 A S H 4>S+ 0 0 1 3,-0.2 5,-2.7 55,-0.2 -2,-0.2 0.923 119.0 44.0 -63.8 -44.7 -7.1 29.5 -6.5 20 17 A K H <5S+ 0 0 54 -4,-2.4 -2,-0.2 3,-0.1 -1,-0.2 0.903 124.3 33.6 -63.7 -45.5 -10.5 30.1 -5.0 21 18 A T H <5S+ 0 0 2 -4,-2.0 -3,-0.2 -5,-0.3 -2,-0.2 0.893 135.4 3.6 -86.5 -43.4 -9.7 33.6 -3.8 22 19 A F T X5S+ 0 0 16 -4,-2.8 4,-2.6 -5,-0.3 5,-0.3 0.841 121.5 46.2-109.4 -66.9 -7.3 35.2 -6.3 23 20 A H H > S+ 0 0 9 0, 0.0 4,-1.4 0, 0.0 241,-0.4 0.836 119.3 45.8 -52.7 -38.1 -11.8 35.2 -10.0 26 23 A L H < S+ 0 0 0 -4,-2.6 -2,-0.2 2,-0.2 4,-0.2 0.866 114.8 43.9 -78.9 -39.9 -9.0 37.3 -11.4 27 24 A I H >< S+ 0 0 0 -4,-2.6 3,-1.4 -5,-0.3 6,-0.2 0.912 113.8 53.4 -66.0 -44.3 -8.3 35.2 -14.5 28 25 A X H 3< S+ 0 0 76 -4,-3.1 -2,-0.2 -5,-0.4 -1,-0.2 0.885 109.0 48.9 -54.8 -41.1 -12.0 35.0 -15.0 29 26 A G T 3< S+ 0 0 29 -4,-1.4 -1,-0.3 -5,-0.3 -2,-0.2 0.422 93.1 93.6 -84.9 2.1 -12.3 38.7 -14.9 30 27 A T S X S- 0 0 5 -3,-1.4 3,-1.8 -4,-0.2 -1,-0.0 -0.858 73.2-134.8-104.0 113.6 -9.5 39.3 -17.3 31 28 A P T 3 S+ 0 0 85 0, 0.0 -27,-0.1 0, 0.0 3,-0.1 -0.368 93.6 33.0 -61.6 141.8 -10.4 39.8 -21.0 32 29 A G T 3 S+ 0 0 4 1,-0.2 -24,-3.3 -29,-0.2 2,-0.4 0.094 102.9 94.5 94.8 -22.2 -8.1 37.8 -23.3 33 30 A L E < -a 8 0A 3 -3,-1.8 2,-0.5 -6,-0.2 -1,-0.2 -0.885 52.3-172.4-106.6 135.8 -7.7 35.0 -20.6 34 31 A E E -a 9 0A 62 -26,-2.5 -24,-3.2 -2,-0.4 2,-1.7 -0.958 22.9-138.2-129.2 112.5 -9.9 31.9 -20.6 35 32 A L E +a 10 0A 24 -2,-0.5 -24,-0.1 -26,-0.2 -26,-0.1 -0.511 28.4 177.2 -69.6 88.9 -9.7 29.5 -17.6 36 33 A A E - 0 0 16 -2,-1.7 2,-0.3 -26,-1.0 -1,-0.2 0.943 56.6 -11.1 -61.1 -51.7 -9.8 26.3 -19.7 37 34 A G E -a 11 0A 4 -27,-1.6 -25,-2.6 -3,-0.2 2,-0.4 -0.981 48.9-149.2-152.6 161.0 -9.5 23.9 -16.8 38 35 A V E -ac 12 55A 9 16,-1.1 18,-2.5 -2,-0.3 2,-0.5 -1.000 17.4-139.5-134.0 133.1 -8.7 23.3 -13.1 39 36 A S E +ac 13 56A 4 -27,-2.1 -25,-1.6 -2,-0.4 2,-0.3 -0.803 40.8 144.9 -92.4 129.9 -7.2 20.2 -11.6 40 37 A S - 0 0 20 16,-2.9 3,-0.2 -2,-0.5 -2,-0.0 -0.996 53.4-132.7-162.6 155.5 -8.7 19.2 -8.2 41 38 A S S S+ 0 0 130 -2,-0.3 2,-0.8 1,-0.3 -1,-0.1 0.942 103.0 38.6 -75.5 -53.1 -9.8 16.3 -6.0 42 39 A D >> + 0 0 91 1,-0.2 4,-0.8 2,-0.0 3,-0.6 -0.854 60.7 179.8-105.0 100.9 -13.3 17.5 -5.2 43 40 A A H >> S+ 0 0 26 -2,-0.8 4,-3.0 1,-0.2 3,-0.7 0.848 81.8 67.1 -64.0 -34.4 -14.9 19.1 -8.3 44 41 A S H 3> S+ 0 0 77 1,-0.3 4,-1.6 2,-0.2 -1,-0.2 0.859 96.1 55.0 -54.6 -38.4 -18.0 19.7 -6.2 45 42 A K H <4 S+ 0 0 107 -3,-0.6 -1,-0.3 2,-0.2 -2,-0.2 0.846 113.9 42.6 -62.0 -34.3 -16.0 22.2 -4.2 46 43 A V H XX S+ 0 0 2 -4,-0.8 3,-3.1 -3,-0.7 4,-2.2 0.971 108.3 54.3 -75.2 -58.3 -15.2 23.9 -7.5 47 44 A H H 3< S+ 0 0 57 -4,-3.0 -2,-0.2 1,-0.3 -3,-0.2 0.796 91.2 74.3 -51.1 -36.7 -18.5 23.9 -9.2 48 45 A A T 3< S+ 0 0 83 -4,-1.6 -1,-0.3 -5,-0.3 -2,-0.1 0.724 119.2 17.6 -48.3 -21.0 -20.2 25.6 -6.3 49 46 A D T <4 S+ 0 0 48 -3,-3.1 -2,-0.2 -4,-0.1 -1,-0.2 0.730 133.5 29.6-115.9 -49.9 -18.3 28.6 -7.7 50 47 A W < + 0 0 42 -4,-2.2 2,-0.4 3,-0.0 -2,-0.2 -0.646 65.6 178.7-134.2 76.4 -17.3 28.0 -11.3 51 48 A P S S+ 0 0 85 0, 0.0 2,-0.2 0, 0.0 0, 0.0 -0.953 73.0 76.8-106.1 141.2 -19.2 25.8 -13.7 52 49 A A S S- 0 0 89 -2,-0.4 0, 0.0 3,-0.0 0, 0.0 0.320 81.8-174.1 -41.5 133.7 -18.6 25.3 -16.4 53 50 A I - 0 0 52 -2,-0.2 2,-4.6 2,-0.1 -6,-0.1 -0.626 12.8-176.7-119.0 68.2 -16.2 23.3 -14.2 54 51 A P + 0 0 66 0, 0.0 -16,-1.1 0, 0.0 2,-0.2 -0.228 28.2 172.3 -65.0 61.4 -13.8 21.7 -16.7 55 52 A V E -c 38 0A 38 -2,-4.6 2,-0.3 -18,-0.2 -16,-0.2 -0.500 20.4-172.4 -79.3 139.0 -12.2 20.0 -13.8 56 53 A V E -c 39 0A 37 -18,-2.5 -16,-2.9 -2,-0.2 6,-0.0 -0.943 23.5-139.5-124.2 153.3 -9.6 17.3 -14.1 57 54 A S S S+ 0 0 89 -2,-0.3 -18,-0.1 -18,-0.3 -2,-0.0 0.509 86.2 50.7 -90.5 -4.2 -8.2 15.2 -11.2 58 55 A D >> - 0 0 69 1,-0.1 3,-2.2 -20,-0.1 4,-0.7 -0.956 66.2-147.0-143.3 120.4 -4.6 15.4 -12.3 59 56 A P H 3> S+ 0 0 30 0, 0.0 4,-2.2 0, 0.0 3,-0.5 0.768 96.7 69.9 -50.7 -33.0 -2.4 18.4 -13.2 60 57 A Q H 3> S+ 0 0 78 1,-0.2 4,-1.2 2,-0.2 5,-0.0 0.718 91.9 60.0 -63.3 -20.8 -0.5 16.3 -15.7 61 58 A X H <> S+ 0 0 94 -3,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.894 104.2 47.9 -73.1 -42.1 -3.6 16.2 -17.9 62 59 A L H < S+ 0 0 7 -4,-0.7 -2,-0.2 -3,-0.5 6,-0.2 0.956 108.7 54.5 -58.9 -51.2 -3.6 20.0 -18.2 63 60 A F H < S+ 0 0 7 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.857 110.4 49.2 -47.7 -37.7 0.1 19.8 -19.0 64 61 A N H < S+ 0 0 111 -4,-1.2 -2,-0.2 -5,-0.2 -1,-0.2 0.947 81.9 100.7 -69.7 -50.8 -1.0 17.4 -21.8 65 62 A D < - 0 0 56 -4,-2.6 3,-0.4 1,-0.2 -4,-0.0 -0.137 62.3-156.9 -42.0 114.4 -3.8 19.5 -23.2 66 63 A P S S+ 0 0 124 0, 0.0 -1,-0.2 0, 0.0 -4,-0.0 0.622 85.5 56.0 -77.6 -16.6 -2.1 21.0 -26.3 67 64 A S S S+ 0 0 50 -59,-0.0 -58,-0.4 2,-0.0 -2,-0.1 0.733 81.8 103.4 -88.8 -25.6 -4.3 24.0 -26.7 68 65 A I - 0 0 5 -3,-0.4 -58,-0.2 -6,-0.2 3,-0.1 -0.343 45.6-179.3 -59.5 135.8 -3.6 25.3 -23.1 69 66 A D + 0 0 58 -60,-2.6 24,-2.3 1,-0.2 2,-0.4 0.754 58.1 39.3-108.0 -37.2 -1.2 28.2 -23.1 70 67 A L E -bd 10 93A 0 -61,-2.1 -59,-3.3 22,-0.2 2,-0.4 -0.927 54.9-164.0-128.3 144.4 -0.7 29.1 -19.5 71 68 A I E -bd 11 94A 0 22,-2.4 24,-2.4 -2,-0.4 2,-0.4 -0.987 6.2-161.1-127.3 123.8 -0.3 27.2 -16.2 72 69 A V E -bd 12 95A 1 -61,-2.3 -59,-1.4 -2,-0.4 24,-0.2 -0.891 4.7-160.3-106.3 137.0 -0.7 28.8 -12.7 73 70 A I E + d 0 96A 0 22,-3.0 24,-2.5 -2,-0.4 -59,-0.1 -0.848 31.9 146.3-124.3 93.0 0.7 27.1 -9.7 74 71 A P + 0 0 18 0, 0.0 -56,-0.3 0, 0.0 -55,-0.2 0.001 40.7 120.6-109.5 23.8 -0.7 28.1 -6.3 75 72 A T S S- 0 0 30 1,-0.2 5,-0.1 -57,-0.1 22,-0.1 0.053 76.0 -44.0 -75.2-170.4 -0.4 24.6 -4.7 76 73 A P >> - 0 0 79 0, 0.0 3,-1.8 0, 0.0 4,-0.9 -0.274 62.6-108.7 -58.9 144.7 1.6 23.6 -1.6 77 74 A N T 34 S+ 0 0 41 1,-0.3 3,-0.4 2,-0.2 4,-0.4 0.759 113.8 52.6 -45.4 -41.5 5.1 25.1 -1.5 78 75 A D T 34 S+ 0 0 113 1,-0.2 -1,-0.3 2,-0.1 3,-0.2 0.713 104.1 55.4 -76.2 -20.8 7.0 21.9 -2.1 79 76 A T T <> S+ 0 0 45 -3,-1.8 4,-2.4 1,-0.2 5,-0.4 0.718 84.0 88.0 -82.5 -22.4 5.1 20.9 -5.3 80 77 A H H X S+ 0 0 1 -4,-0.9 4,-3.3 -3,-0.4 5,-0.2 0.867 89.1 44.6 -43.0 -55.5 5.9 24.2 -7.1 81 78 A F H > S+ 0 0 47 -4,-0.4 4,-3.6 -3,-0.2 5,-0.3 0.962 115.3 44.9 -61.8 -58.3 9.2 23.1 -8.6 82 79 A P H > S+ 0 0 67 0, 0.0 4,-3.0 0, 0.0 5,-0.3 0.972 119.8 41.9 -45.2 -64.8 8.1 19.7 -9.8 83 80 A L H X S+ 0 0 32 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.894 114.9 52.0 -51.9 -46.4 4.9 21.1 -11.3 84 81 A A H X S+ 0 0 0 -4,-3.3 4,-2.6 -5,-0.4 5,-0.3 0.948 111.7 45.8 -55.5 -52.4 6.7 24.1 -12.6 85 82 A Q H X S+ 0 0 61 -4,-3.6 4,-3.0 1,-0.2 5,-0.3 0.969 111.9 50.7 -54.7 -56.9 9.3 21.9 -14.4 86 83 A S H X S+ 0 0 48 -4,-3.0 4,-2.3 -5,-0.3 -1,-0.2 0.881 112.0 50.1 -47.4 -42.3 6.7 19.6 -15.8 87 84 A A H <>S+ 0 0 0 -4,-2.5 5,-2.2 -5,-0.3 -1,-0.2 0.927 111.1 45.1 -66.6 -48.6 4.9 22.7 -17.1 88 85 A L H ><5S+ 0 0 2 -4,-2.6 3,-1.3 1,-0.2 -1,-0.2 0.854 112.0 54.6 -63.8 -35.2 7.9 24.3 -18.8 89 86 A A H 3<5S+ 0 0 75 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.928 102.4 55.9 -62.2 -45.1 8.7 20.9 -20.2 90 87 A A T 3<5S- 0 0 43 -4,-2.3 -1,-0.3 -5,-0.3 -2,-0.2 0.401 122.5-112.0 -68.3 4.9 5.2 20.7 -21.7 91 88 A G T < 5S+ 0 0 44 -3,-1.3 2,-0.4 1,-0.2 -3,-0.2 0.818 70.8 139.8 69.8 33.7 6.1 24.0 -23.4 92 89 A K < - 0 0 7 -5,-2.2 -1,-0.2 27,-0.1 -22,-0.2 -0.860 55.5-112.4-116.0 145.1 3.6 26.1 -21.3 93 90 A H E -d 70 0A 37 -24,-2.3 -22,-2.4 -2,-0.4 2,-0.4 -0.319 38.1-146.4 -65.8 155.0 3.9 29.6 -19.8 94 91 A V E -de 71 121A 0 26,-3.0 28,-2.3 -24,-0.2 2,-0.5 -0.975 25.1-174.3-140.3 127.6 3.9 29.6 -16.0 95 92 A V E -de 72 122A 1 -24,-2.4 -22,-3.0 -2,-0.4 2,-0.4 -0.974 19.8-166.1-111.4 117.9 2.7 31.8 -13.1 96 93 A V E -de 73 123A 0 26,-2.8 28,-2.0 -2,-0.5 4,-0.1 -0.857 10.3-139.4-104.1 137.0 3.9 30.6 -9.7 97 94 A D - 0 0 18 -24,-2.5 28,-0.1 -2,-0.4 -22,-0.1 -0.262 45.8 -40.7 -82.3 176.2 2.4 31.9 -6.4 98 95 A K S S+ 0 0 38 26,-0.3 2,-0.1 1,-0.1 -1,-0.1 -0.630 117.1 45.3 -89.1 149.5 4.4 32.6 -3.3 99 96 A P S S- 0 0 41 0, 0.0 -2,-0.1 0, 0.0 -19,-0.1 0.524 80.9-151.1 -74.4 144.9 6.6 31.4 -1.9 100 97 A F - 0 0 7 1,-0.1 2,-0.3 -2,-0.1 -3,-0.1 0.926 66.1 -21.2 -45.7 -61.3 8.2 31.0 -5.3 101 98 A T - 0 0 9 -21,-0.1 -1,-0.1 -5,-0.1 -23,-0.1 -0.932 52.8-117.0-149.6 165.3 10.2 27.9 -4.5 102 99 A V S S+ 0 0 83 -2,-0.3 2,-0.3 -25,-0.3 -24,-0.1 0.740 100.3 31.9 -78.2 -21.6 11.6 25.9 -1.5 103 100 A T > - 0 0 54 1,-0.1 4,-2.3 -3,-0.0 -1,-0.1 -0.972 66.6-136.5-139.9 145.8 15.2 26.5 -2.7 104 101 A L H > S+ 0 0 38 -2,-0.3 4,-2.6 2,-0.2 5,-0.3 0.912 110.2 59.7 -64.6 -41.5 17.2 29.2 -4.6 105 102 A S H > S+ 0 0 94 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.882 108.9 45.0 -51.8 -41.2 18.8 26.4 -6.6 106 103 A Q H > S+ 0 0 43 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.954 109.9 52.7 -67.4 -53.7 15.3 25.5 -7.8 107 104 A A H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.911 111.7 45.8 -50.6 -51.3 14.1 29.0 -8.5 108 105 A N H X S+ 0 0 62 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.856 107.5 58.4 -61.7 -37.6 17.1 29.7 -10.7 109 106 A A H X S+ 0 0 31 -4,-1.4 4,-3.4 -5,-0.3 5,-0.3 0.941 109.5 44.0 -57.2 -48.6 16.7 26.4 -12.5 110 107 A L H X S+ 0 0 0 -4,-2.3 4,-2.8 1,-0.2 5,-0.3 0.900 109.4 57.1 -61.6 -42.8 13.2 27.4 -13.5 111 108 A K H < S+ 0 0 55 -4,-2.3 4,-0.5 -5,-0.2 -1,-0.2 0.852 116.4 36.4 -55.3 -37.6 14.5 30.9 -14.5 112 109 A E H >X S+ 0 0 118 -4,-2.1 4,-2.8 2,-0.2 3,-0.5 0.931 116.0 49.8 -82.2 -53.1 16.9 29.2 -16.9 113 110 A H H 3X S+ 0 0 49 -4,-3.4 4,-1.5 1,-0.3 -2,-0.2 0.890 115.3 46.6 -53.3 -40.7 14.8 26.3 -18.1 114 111 A A H 3<>S+ 0 0 3 -4,-2.8 5,-2.0 -5,-0.3 -1,-0.3 0.749 112.5 50.4 -73.8 -25.0 12.0 28.8 -18.8 115 112 A D H X45S+ 0 0 96 -3,-0.5 3,-0.7 -4,-0.5 -2,-0.2 0.830 110.4 47.4 -84.2 -33.6 14.5 31.2 -20.5 116 113 A D H 3<5S+ 0 0 136 -4,-2.8 -2,-0.2 1,-0.2 -3,-0.2 0.832 111.6 52.0 -73.2 -32.9 16.0 28.6 -22.8 117 114 A A T 3<5S- 0 0 50 -4,-1.5 -1,-0.2 -5,-0.3 -2,-0.2 0.338 109.8-122.7 -87.1 6.5 12.5 27.3 -23.8 118 115 A G T < 5 + 0 0 66 -3,-0.7 2,-0.3 1,-0.2 -3,-0.2 0.775 66.2 137.7 57.8 29.1 11.4 30.8 -24.7 119 116 A L < - 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