==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 08-FEB-12 4DN1 . COMPND 2 MOLECULE: ISOMERASE/LACTONIZING ENZYME; . SOURCE 2 ORGANISM_SCIENTIFIC: AGROBACTERIUM TUMEFACIENS; . AUTHOR M.W.VETTING,R.TORO,R.BHOSLE,J.T.BOUVIER,S.R.WASSERMAN,L.L.MO . 777 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27500.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 547 70.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 57 7.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 80 10.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 1 0.1 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 . 48 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 86 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 234 30.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 2.1 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 5 2 2 0 4 0 5 2 4 1 0 0 0 0 0 2 0 0 2 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 10 0 1 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 PARALLEL BRIDGES PER LADDER . 2 3 7 0 0 0 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 4 2 0 0 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 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 0 A H 0 0 186 0, 0.0 2,-0.1 0, 0.0 137,-0.1 0.000 360.0 360.0 360.0 36.9 53.5 62.1 28.7 2 1 A M - 0 0 130 1,-0.0 2,-0.6 137,-0.0 0, 0.0 -0.403 360.0-115.8 -80.5 161.8 56.1 60.2 26.7 3 2 A N - 0 0 52 -2,-0.1 94,-0.1 136,-0.0 132,-0.1 -0.896 25.6-151.7-103.3 122.0 55.2 58.5 23.4 4 3 A S - 0 0 7 -2,-0.6 92,-0.3 1,-0.1 3,-0.1 -0.735 26.6-104.0 -92.6 139.0 55.5 54.7 23.4 5 4 A P - 0 0 41 0, 0.0 56,-2.7 0, 0.0 57,-0.3 -0.260 40.8 -99.9 -61.0 148.5 56.3 52.9 20.2 6 5 A I E -A 60 0A 0 88,-3.2 87,-2.0 85,-0.4 54,-0.3 -0.504 39.6-179.2 -65.9 131.5 53.5 51.1 18.5 7 6 A A E + 0 0 37 52,-3.4 2,-0.3 1,-0.3 53,-0.2 0.823 59.8 12.8-100.5 -43.0 53.7 47.4 19.2 8 7 A T E -A 59 0A 60 51,-1.7 51,-2.0 83,-0.1 2,-0.4 -0.967 50.3-159.7-140.6 153.5 50.7 45.9 17.4 9 8 A V E -A 58 0A 16 -2,-0.3 2,-0.4 49,-0.2 49,-0.2 -0.973 16.9-172.1-135.7 117.1 48.2 46.8 14.7 10 9 A E E -A 57 0A 39 47,-2.6 47,-2.7 -2,-0.4 2,-0.4 -0.941 7.3-156.4-118.9 130.7 45.0 44.7 14.6 11 10 A V E +A 56 0A 3 -2,-0.4 378,-1.9 45,-0.2 2,-0.3 -0.874 19.2 166.3-110.3 136.0 42.3 44.9 11.8 12 11 A F E -AB 55 388A 8 43,-2.9 43,-2.5 -2,-0.4 2,-0.3 -0.922 26.2-136.6-135.1 163.2 38.7 43.9 12.3 13 12 A T E -AB 54 387A 9 374,-2.8 374,-2.6 -2,-0.3 2,-0.5 -0.917 8.0-157.1-113.5 153.7 35.3 44.2 10.7 14 13 A L E -A 53 0A 8 39,-1.9 39,-1.6 -2,-0.3 2,-0.4 -0.984 17.9-176.9-124.5 118.0 32.1 44.9 12.4 15 14 A T E +A 52 0A 48 -2,-0.5 37,-0.2 370,-0.4 -2,-0.0 -0.933 7.9 162.4-118.7 137.8 29.0 43.7 10.5 16 15 A Q E -A 51 0A 33 35,-2.8 35,-3.8 -2,-0.4 3,-0.1 -0.991 42.3 -92.7-150.7 154.2 25.4 44.2 11.4 17 16 A P - 0 0 91 0, 0.0 33,-0.2 0, 0.0 2,-0.2 -0.349 49.1-104.1 -63.9 146.4 22.0 44.1 9.8 18 17 A R - 0 0 64 31,-0.3 4,-0.1 1,-0.1 329,-0.0 -0.490 27.4-162.8 -68.1 143.7 20.7 47.4 8.4 19 18 A K + 0 0 114 -2,-0.2 -1,-0.1 327,-0.1 31,-0.0 0.091 65.3 75.1-118.5 19.5 18.0 48.9 10.7 20 19 A V S S- 0 0 28 327,-0.0 2,-0.7 0, 0.0 -2,-0.1 -0.948 92.5-102.6-129.3 149.8 16.6 51.3 8.2 21 20 A P + 0 0 94 0, 0.0 -2,-0.1 0, 0.0 0, 0.0 -0.642 58.3 147.1 -73.8 114.8 14.3 50.6 5.2 22 21 A Y > + 0 0 43 -2,-0.7 3,-1.2 2,-0.1 4,-0.1 0.563 55.9 69.2-123.0 -20.6 16.8 50.8 2.3 23 22 A L G > S+ 0 0 86 1,-0.3 3,-2.5 2,-0.2 26,-0.0 0.685 79.3 81.3 -75.0 -17.4 15.4 48.3 -0.2 24 23 A G G 3 S+ 0 0 51 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.715 82.7 67.2 -57.7 -18.1 12.4 50.5 -0.9 25 24 A A G < S+ 0 0 42 -3,-1.2 2,-0.7 1,-0.1 -1,-0.3 0.604 82.5 83.9 -77.9 -13.6 14.9 52.3 -3.1 26 25 A L < + 0 0 30 -3,-2.5 3,-0.1 1,-0.1 -1,-0.1 -0.838 44.5 151.5 -99.5 112.6 15.0 49.4 -5.5 27 26 A R + 0 0 151 -2,-0.7 -1,-0.1 1,-0.1 -3,-0.0 0.333 55.0 69.9-123.6 2.0 12.2 49.5 -8.0 28 27 A E S S- 0 0 116 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.003 116.2 -87.0-120.0 29.5 13.4 47.8 -11.2 29 28 A G - 0 0 60 1,-0.2 -2,-0.1 -3,-0.1 -3,-0.0 0.804 60.7-172.3 72.9 30.5 13.6 44.2 -10.0 30 29 A E - 0 0 31 1,-0.1 2,-0.3 8,-0.0 -1,-0.2 -0.270 8.9-145.9 -56.5 140.5 17.1 44.5 -8.7 31 30 A V - 0 0 105 8,-0.2 8,-0.5 6,-0.0 2,-0.3 -0.850 15.5-110.6-116.5 143.6 18.7 41.2 -7.6 32 31 A V - 0 0 88 -2,-0.3 6,-0.2 6,-0.1 3,-0.1 -0.570 36.6-151.5 -74.5 131.7 21.1 40.4 -4.8 33 32 A N B >> -D 37 0B 44 4,-3.4 3,-1.9 -2,-0.3 4,-0.7 -0.505 37.6 -58.6 -99.9 170.6 24.5 39.4 -6.1 34 33 A P G >4 S+ 0 0 63 0, 0.0 3,-0.6 0, 0.0 -1,-0.2 -0.148 124.8 19.0 -50.0 140.6 27.2 37.1 -4.6 35 34 A N G 34 S- 0 0 90 1,-0.2 439,-0.0 -3,-0.1 -2,-0.0 0.598 130.8 -70.9 69.7 14.0 28.3 38.3 -1.2 36 35 A G G <4 S+ 0 0 14 -3,-1.9 13,-1.1 1,-0.3 2,-0.3 0.749 86.4 142.7 86.5 27.3 25.2 40.4 -0.6 37 36 A Y E << -DE 33 48B 0 -4,-0.7 -4,-3.4 -3,-0.6 2,-0.4 -0.752 26.5-169.5-101.5 147.0 25.7 43.3 -3.0 38 37 A I E - E 0 47B 5 9,-2.7 9,-2.5 -2,-0.3 2,-0.5 -0.997 12.0-144.7-137.8 133.0 22.9 45.0 -5.0 39 38 A V E - E 0 46B 32 -8,-0.5 2,-0.5 -2,-0.4 7,-0.2 -0.847 15.1-134.3 -99.7 127.4 23.2 47.5 -7.8 40 39 A R >> - 0 0 48 5,-2.2 4,-2.5 -2,-0.5 3,-0.6 -0.692 11.4-149.7 -78.2 122.0 20.7 50.3 -8.1 41 40 A K T 34 S+ 0 0 112 -2,-0.5 -1,-0.1 1,-0.2 -15,-0.1 0.806 91.1 58.5 -66.3 -30.6 19.7 50.5 -11.8 42 41 A G T 34 S+ 0 0 52 1,-0.2 -1,-0.2 3,-0.1 -16,-0.0 0.829 125.5 16.4 -68.2 -33.0 18.9 54.2 -11.7 43 42 A N T <4 S- 0 0 32 -3,-0.6 -2,-0.2 2,-0.2 -1,-0.2 0.440 90.7-132.4-123.3 -3.8 22.4 55.2 -10.6 44 43 A R < + 0 0 97 -4,-2.5 2,-0.3 1,-0.2 -3,-0.1 0.551 59.7 138.9 67.8 6.7 24.5 52.1 -11.3 45 44 A T - 0 0 2 -5,-0.4 -5,-2.2 454,-0.1 2,-0.3 -0.604 51.3-125.2 -87.6 143.5 26.0 52.3 -7.8 46 45 A V E -E 39 0B 0 452,-2.5 -7,-0.2 -2,-0.3 -1,-0.0 -0.683 26.8-171.9 -90.0 141.9 26.6 49.2 -5.7 47 46 A Y E -E 38 0B 41 -9,-2.5 -9,-2.7 -2,-0.3 2,-0.2 -0.956 20.1-122.6-128.9 151.9 25.2 48.9 -2.1 48 47 A P E -E 37 0B 9 0, 0.0 -11,-0.2 0, 0.0 -12,-0.1 -0.512 12.4-137.5 -84.1 159.9 25.6 46.4 0.7 49 48 A T S S+ 0 0 39 -13,-1.1 -31,-0.3 -2,-0.2 2,-0.3 -0.151 88.5 33.7-105.6 35.9 22.6 44.5 2.2 50 49 A F S S- 0 0 26 -33,-0.2 2,-0.4 -14,-0.1 -35,-0.0 -0.946 90.0 -96.8-170.2 168.9 24.1 45.1 5.7 51 50 A D E +A 16 0A 19 -35,-3.8 -35,-2.8 -2,-0.3 2,-0.3 -0.859 48.3 161.3-100.4 141.2 26.1 47.7 7.7 52 51 A R E +A 15 0A 35 -2,-0.4 20,-0.9 -37,-0.2 2,-0.3 -0.961 12.2 173.3-160.3 138.9 29.9 47.1 7.9 53 52 A S E -AC 14 71A 4 -39,-1.6 -39,-1.9 -2,-0.3 2,-0.5 -0.926 32.3-113.2-140.7 167.1 33.0 49.0 8.7 54 53 A V E -AC 13 70A 0 16,-2.3 16,-2.3 -2,-0.3 2,-0.4 -0.913 30.4-164.8-104.3 124.7 36.7 48.3 9.2 55 54 A L E -AC 12 69A 1 -43,-2.5 -43,-2.9 -2,-0.5 2,-0.4 -0.871 3.5-160.1-108.2 144.7 38.1 48.9 12.7 56 55 A V E -AC 11 68A 0 12,-2.5 12,-2.3 -2,-0.4 2,-0.6 -0.992 2.1-161.9-123.4 126.6 41.8 49.1 13.7 57 56 A R E -AC 10 67A 58 -47,-2.7 -47,-2.6 -2,-0.4 2,-0.5 -0.952 12.2-171.2-106.6 123.1 43.0 48.6 17.2 58 57 A M E -AC 9 66A 0 8,-3.2 8,-3.4 -2,-0.6 2,-0.4 -0.956 1.8-171.5-120.5 128.8 46.5 50.1 17.7 59 58 A T E -AC 8 65A 26 -51,-2.0 -52,-3.4 -2,-0.5 -51,-1.7 -0.969 13.2-140.4-128.4 133.6 48.5 49.4 20.9 60 59 A T E > -A 6 0A 3 4,-2.2 3,-1.5 -2,-0.4 -54,-0.3 -0.389 33.8-105.6 -83.7 167.7 51.8 50.9 22.2 61 60 A E T 3 S+ 0 0 133 -56,-2.7 -55,-0.1 1,-0.3 -1,-0.1 0.830 123.9 53.9 -60.2 -29.6 54.5 48.9 23.9 62 61 A A T 3 S- 0 0 66 -57,-0.3 -1,-0.3 2,-0.1 -56,-0.1 0.508 124.9-102.5 -85.8 -4.8 53.4 50.6 27.2 63 62 A G < + 0 0 45 -3,-1.5 2,-0.4 1,-0.3 -2,-0.1 0.555 66.2 150.1 101.2 8.6 49.8 49.5 26.6 64 63 A T - 0 0 33 1,-0.0 -4,-2.2 70,-0.0 2,-0.5 -0.611 33.4-151.2 -73.9 131.2 48.0 52.5 25.4 65 64 A V E +C 59 0A 52 -2,-0.4 2,-0.3 -6,-0.2 -6,-0.2 -0.909 16.5 179.8-113.0 122.9 45.2 51.4 23.1 66 65 A G E -C 58 0A 0 -8,-3.4 -8,-3.2 -2,-0.5 2,-0.4 -0.873 12.2-148.7-117.7 154.1 43.9 53.6 20.2 67 66 A W E +C 57 0A 13 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.965 14.0 177.0-123.8 140.5 41.1 52.9 17.7 68 67 A G E -C 56 0A 0 -12,-2.3 -12,-2.5 -2,-0.4 2,-0.3 -0.835 8.1-164.8-126.8 170.2 40.6 54.0 14.1 69 68 A E E +C 55 0A 0 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.2 -0.991 9.4 171.0-153.6 146.9 37.9 53.2 11.6 70 69 A T E -C 54 0A 0 -16,-2.3 -16,-2.3 -2,-0.3 223,-0.2 -0.879 47.6 -55.2-142.6-178.1 37.3 53.4 7.9 71 70 A Y E +C 53 0A 24 221,-0.7 -18,-0.2 -2,-0.3 8,-0.1 -0.326 49.5 157.8 -58.0 138.5 34.8 52.3 5.2 72 71 A G + 0 0 1 -20,-0.9 -19,-0.3 -58,-0.1 -1,-0.1 0.230 40.2 106.7-142.5 10.4 34.2 48.5 5.1 73 72 A I S S+ 0 0 19 -21,-0.2 2,-0.5 1,-0.2 -20,-0.1 0.850 86.8 40.6 -60.7 -30.4 30.8 48.3 3.4 74 73 A V S S- 0 0 6 1,-0.2 -1,-0.2 -22,-0.1 4,-0.1 -0.970 132.0 -24.9-127.5 125.2 32.5 47.0 0.2 75 74 A A >> - 0 0 1 -2,-0.5 3,-2.1 1,-0.1 4,-0.6 0.894 60.7-178.3 42.1 63.2 35.4 44.5 0.0 76 75 A P H 3> S+ 0 0 9 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.714 74.6 76.1 -61.5 -20.4 36.8 45.2 3.5 77 76 A G H 3> S+ 0 0 21 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.707 85.7 63.8 -62.1 -21.1 39.5 42.7 2.6 78 77 A A H <> S+ 0 0 0 -3,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.989 108.3 36.2 -67.1 -60.2 41.1 45.4 0.5 79 78 A V H X S+ 0 0 2 -4,-0.6 4,-2.6 1,-0.2 5,-0.2 0.909 117.3 55.4 -56.7 -41.9 41.9 47.7 3.3 80 79 A A H X S+ 0 0 2 -4,-2.3 4,-2.9 1,-0.2 5,-0.3 0.893 108.4 47.3 -60.3 -39.7 42.7 44.7 5.5 81 80 A A H X>S+ 0 0 19 -4,-2.1 4,-2.7 1,-0.2 5,-0.6 0.926 110.4 52.2 -68.0 -43.3 45.2 43.5 3.0 82 81 A L H X>S+ 0 0 0 -4,-2.4 5,-2.8 3,-0.2 4,-1.4 0.922 117.0 39.3 -58.4 -42.1 46.8 46.9 2.7 83 82 A I H <>S+ 0 0 0 -4,-2.6 5,-2.8 3,-0.2 6,-0.4 0.981 120.7 41.3 -75.7 -52.5 47.2 47.1 6.5 84 83 A N H <5S+ 0 0 79 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.887 124.6 34.9 -60.8 -43.9 48.2 43.6 7.3 85 84 A D H <5S+ 0 0 53 -4,-2.7 -1,-0.2 -5,-0.3 -3,-0.2 0.867 137.1 0.4 -82.3 -38.3 50.5 43.1 4.3 86 85 A L T X>>> S+ 0 0 88 -3,-0.5 4,-1.3 1,-0.1 3,-1.1 -0.606 70.7 177.1-147.5 76.3 53.9 63.4 15.3 99 98 A P H 3> S+ 0 0 5 0, 0.0 4,-2.2 0, 0.0 3,-0.2 0.850 81.5 57.1 -57.5 -35.4 51.0 61.4 13.8 100 99 A S H 3> S+ 0 0 18 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.822 101.3 57.5 -67.2 -28.8 50.9 63.5 10.6 101 100 A A H <> S+ 0 0 28 -3,-1.1 4,-2.0 2,-0.2 -1,-0.2 0.896 107.0 47.8 -64.7 -40.3 54.5 62.6 9.9 102 101 A V H X S+ 0 0 3 -4,-1.3 4,-2.4 -3,-0.2 5,-0.2 0.932 110.9 51.8 -66.7 -43.8 53.6 58.9 10.0 103 102 A Y H X S+ 0 0 9 -4,-2.2 4,-2.7 1,-0.2 5,-0.2 0.939 109.5 49.2 -54.5 -51.5 50.7 59.6 7.6 104 103 A D H X S+ 0 0 50 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.879 110.3 51.1 -59.0 -40.1 52.9 61.5 5.2 105 104 A D H X S+ 0 0 36 -4,-2.0 4,-1.0 2,-0.2 -1,-0.2 0.931 112.6 45.1 -62.1 -44.7 55.5 58.7 5.2 106 105 A L H >X S+ 0 0 5 -4,-2.4 3,-0.6 1,-0.2 4,-0.5 0.915 113.3 50.1 -65.7 -41.8 52.8 56.0 4.5 107 106 A Y H >X S+ 0 0 9 -4,-2.7 3,-1.2 1,-0.2 4,-0.9 0.920 107.3 55.1 -63.7 -43.3 51.2 58.1 1.8 108 107 A D H 3< S+ 0 0 31 -4,-2.3 4,-0.4 1,-0.2 -1,-0.2 0.749 91.9 73.6 -61.0 -26.2 54.6 58.7 0.1 109 108 A M H << S+ 0 0 2 -4,-1.0 326,-2.8 -3,-0.6 -1,-0.2 0.821 116.5 14.3 -59.1 -31.2 55.3 54.9 -0.2 110 109 A M H X<>S+ 0 0 2 -3,-1.2 5,-1.4 -4,-0.5 3,-1.3 0.394 93.6 102.6-127.2 2.7 52.8 54.5 -3.0 111 110 A R G ><5S+ 0 0 22 -4,-0.9 3,-1.7 1,-0.3 5,-0.2 0.833 77.6 58.1 -67.1 -32.8 51.9 57.9 -4.4 112 111 A V G 3 5S+ 0 0 7 -4,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.632 101.5 58.0 -73.3 -11.9 54.0 57.7 -7.5 113 112 A R G < 5S- 0 0 28 -3,-1.3 -1,-0.3 2,-0.0 -2,-0.2 0.336 124.4-104.6 -95.5 4.2 52.2 54.6 -8.6 114 113 A G T < 5S+ 0 0 10 -3,-1.7 2,-1.5 -4,-0.1 393,-0.7 0.558 80.6 132.8 89.7 9.8 48.9 56.5 -8.4 115 114 A Y < + 0 0 5 -5,-1.4 -5,-0.1 1,-0.2 -1,-0.1 -0.362 26.1 131.5 -87.8 59.0 47.5 55.1 -5.2 116 115 A T S S- 0 0 36 -2,-1.5 -1,-0.2 -5,-0.2 2,-0.2 0.321 73.2 -5.5 -97.9 7.3 46.7 58.7 -4.0 117 116 A G S >> S+ 0 0 15 -3,-0.2 4,-2.3 153,-0.1 3,-0.8 -0.560 94.3 70.8-160.4-136.1 43.1 58.0 -2.9 118 117 A G H 3> S- 0 0 10 385,-0.7 4,-1.7 1,-0.2 386,-0.1 -0.002 114.0 -13.8 46.5-135.1 40.5 55.2 -3.0 119 118 A F H 3> S+ 0 0 7 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.753 131.9 64.6 -73.8 -27.3 41.1 52.3 -0.7 120 119 A Y H <> S+ 0 0 1 -3,-0.8 4,-2.1 2,-0.2 -2,-0.2 0.973 108.6 38.6 -63.0 -49.8 44.8 53.3 -0.0 121 120 A V H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.887 109.3 62.8 -71.2 -32.2 43.8 56.5 1.7 122 121 A D H X S+ 0 0 0 -4,-1.7 4,-1.6 -5,-0.3 -1,-0.2 0.958 107.7 44.8 -45.6 -52.9 40.8 54.6 3.3 123 122 A A H X S+ 0 0 0 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.910 111.1 51.3 -62.3 -43.7 43.5 52.5 5.0 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1.1 165 164 A T S > S- 0 0 71 1,-0.1 4,-2.1 26,-0.1 5,-0.2 -0.699 79.9-122.5-106.6 154.6 5.8 59.1 0.3 166 165 A L H > S+ 0 0 41 -2,-0.3 4,-1.8 2,-0.2 5,-0.1 0.872 113.7 49.9 -54.8 -41.9 6.5 62.8 -0.2 167 166 A K H > S+ 0 0 139 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.962 110.2 47.8 -65.6 -51.1 4.1 63.7 2.7 168 167 A A H > S+ 0 0 20 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.840 108.8 55.9 -59.1 -33.7 5.6 61.2 5.2 169 168 A R H X S+ 0 0 6 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.922 109.5 46.4 -65.0 -41.2 9.0 62.5 4.3 170 169 A G H X S+ 0 0 0 -4,-1.8 4,-2.7 2,-0.2 -2,-0.2 0.922 111.3 51.2 -62.9 -46.1 7.8 66.0 5.2 171 170 A E H X S+ 0 0 98 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.868 109.4 51.2 -59.5 -36.8 6.2 64.7 8.4 172 171 A L H X S+ 0 0 34 -4,-2.3 4,-1.8 -5,-0.2 -1,-0.2 0.916 110.1 48.7 -67.6 -41.2 9.5 63.0 9.3 173 172 A A H X S+ 0 0 0 -4,-2.0 4,-2.0 1,-0.2 -2,-0.2 0.902 109.1 54.1 -64.6 -42.2 11.4 66.3 8.7 174 173 A K H X S+ 0 0 74 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.900 104.4 54.4 -56.7 -45.6 8.8 68.1 10.9 175 174 A Y H X S+ 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