==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 15-SEP-01 1JZD . COMPND 2 MOLECULE: THIOL:DISULFIDE INTERCHANGE PROTEIN DSBC; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR P.W.HAEBEL,D.GOLDSTONE,F.KATZEN,J.BECKWITH,P.METCALF . 551 3 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26112.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 402 73.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 2.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 127 23.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.5 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 0.2 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 . 51 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 68 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 131 23.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.3 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 2 1 3 1 1 3 3 2 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 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 0 PARALLEL BRIDGES PER LADDER . 2 6 9 2 1 3 0 2 0 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 . 0 0 0 2 4 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 -3 A G >> 0 0 107 0, 0.0 3,-1.2 0, 0.0 4,-0.9 0.000 360.0 360.0 360.0 -19.1 16.9 64.3 23.3 2 -2 A A H >> + 0 0 50 1,-0.2 4,-2.3 2,-0.2 3,-0.8 0.879 360.0 78.9 -36.4 -70.0 16.9 62.0 26.4 3 -1 A M H 34 S+ 0 0 148 1,-0.3 -1,-0.2 2,-0.2 7,-0.1 0.586 104.3 33.0 -11.5 -55.1 16.1 64.7 29.0 4 0 A A H X4 S+ 0 0 78 -3,-1.2 3,-1.1 2,-0.1 4,-0.3 0.932 122.2 44.3 -79.8 -48.3 12.4 64.8 28.1 5 1 A D H << S+ 0 0 120 -4,-0.9 3,-0.5 -3,-0.8 4,-0.3 0.861 114.1 49.5 -65.0 -37.8 11.8 61.1 27.2 6 2 A D T 3X S+ 0 0 15 -4,-2.3 4,-3.1 1,-0.2 5,-0.3 0.316 79.2 104.3 -86.7 10.7 13.7 59.7 30.1 7 3 A A H <> S+ 0 0 48 -3,-1.1 4,-2.1 -5,-0.4 -1,-0.2 0.938 80.7 47.4 -56.2 -50.9 12.0 61.8 32.7 8 4 A A H > S+ 0 0 36 -3,-0.5 4,-1.4 -4,-0.3 -1,-0.2 0.839 116.3 44.3 -61.2 -36.1 9.8 59.0 34.0 9 5 A I H > S+ 0 0 0 -4,-0.3 4,-2.8 36,-0.2 5,-0.2 0.939 110.2 53.7 -74.7 -47.0 12.8 56.6 34.2 10 6 A Q H X S+ 0 0 79 -4,-3.1 4,-1.9 1,-0.2 -2,-0.2 0.873 110.1 50.2 -54.1 -37.7 15.1 59.2 35.8 11 7 A Q H X S+ 0 0 146 -4,-2.1 4,-2.5 -5,-0.3 -1,-0.2 0.895 109.5 48.8 -68.8 -41.4 12.4 59.7 38.4 12 8 A T H X S+ 0 0 13 -4,-1.4 4,-2.0 2,-0.2 6,-0.2 0.889 109.2 53.9 -65.4 -38.6 12.0 56.0 39.2 13 9 A L H <>S+ 0 0 10 -4,-2.8 5,-3.0 2,-0.2 -2,-0.2 0.916 110.4 46.4 -61.7 -42.6 15.8 55.7 39.5 14 10 A A H ><5S+ 0 0 76 -4,-1.9 3,-1.6 1,-0.2 -2,-0.2 0.924 110.8 52.6 -65.2 -43.5 15.8 58.5 42.1 15 11 A K H 3<5S+ 0 0 101 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.837 111.8 46.3 -61.2 -33.0 12.9 56.9 43.9 16 12 A M T 3<5S- 0 0 64 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.341 115.9-116.3 -91.3 5.0 14.9 53.6 44.0 17 13 A G T < 5 + 0 0 52 -3,-1.6 2,-1.8 1,-0.2 -3,-0.2 0.691 56.8 159.6 69.4 17.6 18.0 55.4 45.1 18 14 A I < + 0 0 50 -5,-3.0 -1,-0.2 -6,-0.2 -2,-0.1 -0.574 14.0 179.9 -76.7 89.5 19.9 54.4 42.0 19 15 A K + 0 0 167 -2,-1.8 2,-0.4 1,-0.2 -1,-0.2 0.725 62.0 32.2 -62.4 -31.0 22.5 57.1 42.3 20 16 A S S S+ 0 0 62 -3,-0.1 17,-0.4 -7,-0.1 2,-0.3 -0.977 74.1 125.6-139.5 125.6 24.5 56.3 39.1 21 17 A S - 0 0 45 -2,-0.4 2,-0.4 15,-0.1 15,-0.2 -0.957 45.0-124.7-162.0 179.1 23.4 54.9 35.8 22 18 A D E -A 35 0A 91 13,-1.5 13,-2.4 -2,-0.3 2,-0.3 -0.880 20.9-151.6-142.1 102.5 23.2 55.1 32.1 23 19 A I E +A 34 0A 24 -2,-0.4 11,-0.2 11,-0.2 -21,-0.1 -0.600 27.0 167.0 -76.8 131.2 19.8 55.1 30.4 24 20 A Q E -A 33 0A 80 9,-3.7 9,-2.9 -2,-0.3 -2,-0.0 -0.881 39.3 -80.9-138.7 168.4 19.9 53.7 26.8 25 21 A P E -A 32 0A 87 0, 0.0 7,-0.2 0, 0.0 -1,-0.0 -0.344 38.2-152.2 -70.5 156.0 17.5 52.5 24.2 26 22 A A - 0 0 18 5,-0.8 5,-0.2 2,-0.2 4,-0.1 -0.969 22.1-124.1-127.4 143.7 16.1 48.9 24.4 27 23 A P S S+ 0 0 70 0, 0.0 2,-0.4 0, 0.0 5,-0.1 0.335 89.1 86.0 -72.2 12.1 15.0 46.9 21.4 28 24 A V S > S- 0 0 10 3,-0.2 3,-1.5 232,-0.0 -2,-0.2 -0.941 88.0-109.4-114.8 135.5 11.6 46.4 22.9 29 25 A A T 3 S+ 0 0 89 -2,-0.4 3,-0.1 1,-0.3 15,-0.0 -0.387 101.9 17.3 -65.3 131.5 8.8 48.9 22.4 30 26 A G T 3 S+ 0 0 35 1,-0.3 15,-2.3 -2,-0.1 2,-0.3 0.628 111.4 96.7 83.6 14.4 7.9 50.9 25.5 31 27 A M E < - B 0 44A 1 -3,-1.5 -5,-0.8 13,-0.3 2,-0.3 -0.964 50.5-163.2-137.9 155.9 11.2 50.0 27.2 32 28 A K E -AB 25 43A 45 11,-2.6 11,-2.2 -2,-0.3 2,-0.4 -0.900 23.7-118.4-132.0 160.1 14.7 51.3 27.9 33 29 A T E -AB 24 42A 0 -9,-2.9 -9,-3.7 -2,-0.3 2,-0.5 -0.853 23.0-163.7-100.1 133.6 18.0 49.8 29.0 34 30 A V E -AB 23 41A 0 7,-3.1 7,-2.6 -2,-0.4 2,-0.5 -0.936 4.2-157.7-122.7 108.3 19.5 51.0 32.3 35 31 A L E +AB 22 40A 13 -13,-2.4 -13,-1.5 -2,-0.5 2,-0.3 -0.744 18.9 168.5 -87.7 124.3 23.1 50.2 32.9 36 32 A T E > - B 0 39A 8 3,-2.3 3,-1.1 -2,-0.5 -15,-0.1 -0.780 48.0-109.9-123.7 167.5 24.2 50.3 36.6 37 33 A N T 3 S+ 0 0 86 -17,-0.4 142,-0.1 -2,-0.3 3,-0.1 0.335 119.0 53.0 -84.1 12.2 27.5 49.0 38.1 38 34 A S T 3 S- 0 0 99 1,-0.5 2,-0.2 141,-0.1 -1,-0.2 0.264 127.2 -56.9-121.8 5.4 25.6 46.2 39.7 39 35 A G E < -B 36 0A 13 -3,-1.1 -3,-2.3 137,-0.1 -1,-0.5 -0.808 59.8 -71.5 142.5 175.7 23.9 45.0 36.6 40 36 A V E -B 35 0A 9 -2,-0.2 13,-3.7 140,-0.2 2,-0.3 -0.902 43.0-171.0-108.4 134.8 21.7 45.9 33.6 41 37 A L E -BC 34 52A 35 -7,-2.6 -7,-3.1 -2,-0.4 2,-0.4 -0.812 16.7-141.2-121.9 161.9 18.0 46.6 34.0 42 38 A Y E -BC 33 51A 1 9,-2.7 9,-2.3 -2,-0.3 2,-0.4 -0.993 21.8-177.4-123.7 128.8 15.1 47.1 31.7 43 39 A I E -BC 32 50A 0 -11,-2.2 -11,-2.6 -2,-0.4 7,-0.2 -0.991 27.0-118.5-130.4 135.5 12.5 49.6 32.6 44 40 A T E > -B 31 0A 7 5,-1.9 3,-1.7 -2,-0.4 -13,-0.3 -0.235 35.5-107.4 -63.1 160.7 9.3 50.5 30.7 45 41 A D T 3 S+ 0 0 57 -15,-2.3 -37,-0.2 1,-0.3 -36,-0.2 0.796 119.5 58.6 -62.2 -31.6 9.0 54.2 29.5 46 42 A D T 3 S- 0 0 85 -16,-0.3 -1,-0.3 -38,-0.1 -2,-0.1 0.348 109.3-126.0 -79.5 5.7 6.5 55.1 32.1 47 43 A G S < S+ 0 0 1 -3,-1.7 -2,-0.1 2,-0.1 227,-0.1 0.662 80.1 112.1 58.6 19.9 9.1 54.0 34.7 48 44 A K + 0 0 104 1,-0.1 226,-3.2 225,-0.1 227,-0.5 0.849 65.7 48.0 -90.9 -38.0 6.6 51.6 36.4 49 45 A H E - D 0 273A 16 224,-0.2 -5,-1.9 225,-0.1 2,-0.4 -0.884 58.9-171.5-115.0 140.7 8.0 48.2 35.6 50 46 A I E +CD 43 272A 16 222,-2.6 222,-3.6 -2,-0.4 2,-0.3 -0.973 8.6 172.3-129.0 141.2 11.5 46.8 36.0 51 47 A I E -CD 42 271A 0 -9,-2.3 -9,-2.7 -2,-0.4 220,-0.2 -0.982 30.3-127.2-141.9 129.9 13.0 43.5 34.9 52 48 A Q E -C 41 0A 121 218,-0.6 -11,-0.3 -2,-0.3 216,-0.1 -0.479 42.7 -68.7 -83.5 156.5 16.8 42.8 35.2 53 49 A G S S+ 0 0 13 -13,-3.7 -1,-0.1 -2,-0.1 2,-0.1 -0.020 78.0 81.9 -66.0 178.4 18.9 41.7 32.2 54 50 A P - 0 0 33 0, 0.0 214,-0.8 0, 0.0 2,-0.4 0.545 49.2-168.2 -89.5 166.1 19.9 40.0 30.2 55 51 A M E -F 267 0B 0 212,-0.2 12,-1.1 -2,-0.1 11,-0.9 -0.883 9.8-150.0-109.0 144.0 17.5 40.3 27.3 56 52 A Y E -FG 266 65B 73 210,-2.9 210,-2.1 -2,-0.4 2,-0.8 -0.924 13.4-140.2-120.6 141.6 17.7 37.9 24.3 57 53 A D E +FG 265 64B 38 7,-3.2 7,-1.8 -2,-0.4 3,-0.3 -0.857 26.0 173.4 -92.8 108.9 16.8 38.2 20.7 58 54 A V + 0 0 2 206,-2.3 207,-0.2 -2,-0.8 -1,-0.1 -0.121 50.7 95.6-109.5 37.1 15.2 34.9 19.8 59 55 A S S S+ 0 0 53 205,-0.4 -1,-0.2 3,-0.1 206,-0.1 0.683 79.6 52.5 -97.4 -21.8 14.1 35.7 16.3 60 56 A G S S- 0 0 40 -3,-0.3 4,-0.0 2,-0.3 0, 0.0 0.150 108.6 -67.7 -92.7-149.0 17.1 34.2 14.5 61 57 A T S S+ 0 0 116 1,-0.2 156,-0.1 155,-0.1 3,-0.0 0.998 114.9 17.5 -67.9 -70.8 18.8 30.8 14.5 62 58 A A S S- 0 0 53 154,-0.2 -2,-0.3 1,-0.1 -1,-0.2 -0.763 96.2 -93.9-104.5 150.7 20.3 30.8 18.0 63 59 A P - 0 0 76 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.362 42.1-152.5 -62.6 142.8 19.2 33.1 20.8 64 60 A V E -G 57 0B 35 -7,-1.8 -7,-3.2 -3,-0.0 2,-1.5 -0.981 15.8-126.7-125.0 129.6 21.5 36.2 21.0 65 61 A N E > -G 56 0B 16 -2,-0.4 4,-1.8 -9,-0.2 -9,-0.2 -0.547 26.3-178.0 -74.1 91.1 22.2 38.2 24.2 66 62 A V H > S+ 0 0 16 -2,-1.5 4,-1.5 -11,-0.9 -1,-0.2 0.764 77.9 60.4 -63.1 -25.4 21.3 41.7 23.0 67 63 A T H > S+ 0 0 1 -12,-1.1 4,-1.2 2,-0.2 3,-0.3 0.969 108.8 41.1 -66.9 -51.6 22.3 43.2 26.4 68 64 A N H > S+ 0 0 1 1,-0.2 4,-0.5 -13,-0.2 -2,-0.2 0.816 109.5 59.7 -64.6 -32.4 25.9 42.0 26.0 69 65 A K H >< S+ 0 0 104 -4,-1.8 3,-0.7 1,-0.2 -1,-0.2 0.881 105.5 49.8 -63.3 -37.4 26.0 43.0 22.3 70 66 A M H >< S+ 0 0 57 -4,-1.5 3,-0.9 -3,-0.3 -1,-0.2 0.806 106.2 55.9 -69.8 -31.2 25.2 46.5 23.4 71 67 A L H >X S+ 0 0 0 -4,-1.2 4,-2.1 1,-0.2 3,-0.8 0.535 79.4 91.3 -79.0 -7.5 28.0 46.4 26.0 72 68 A L H S+ 0 0 168 -3,-0.9 4,-1.2 -4,-0.2 -1,-0.3 0.908 104.7 41.8 -65.2 -42.3 31.0 49.3 23.0 74 70 A Q H <> S+ 0 0 68 -3,-0.8 4,-1.1 -4,-0.2 -2,-0.2 0.867 113.3 55.8 -72.1 -35.2 32.4 49.5 26.5 75 71 A L H >< S+ 0 0 3 -4,-2.1 3,-0.6 1,-0.2 -2,-0.2 0.924 106.3 48.0 -63.7 -45.3 34.4 46.4 25.9 76 72 A N H >< S+ 0 0 86 -4,-2.6 3,-1.2 1,-0.2 -1,-0.2 0.817 105.3 61.1 -67.1 -27.6 36.2 47.8 22.8 77 73 A A H >< S+ 0 0 68 -4,-1.2 3,-0.6 1,-0.3 -1,-0.2 0.814 99.9 54.3 -67.4 -30.9 37.0 51.0 24.6 78 74 A L G X< S+ 0 0 18 -4,-1.1 3,-1.5 -3,-0.6 4,-0.3 0.387 76.6 107.2 -84.2 4.9 39.1 49.1 27.2 79 75 A E G X S+ 0 0 88 -3,-1.2 3,-0.9 1,-0.3 -1,-0.2 0.773 73.3 56.2 -54.6 -31.7 41.2 47.5 24.4 80 76 A K G < S+ 0 0 163 -3,-0.6 -1,-0.3 1,-0.2 -2,-0.1 0.807 108.1 51.8 -70.9 -25.7 44.2 49.6 25.3 81 77 A E G < S+ 0 0 38 -3,-1.5 2,-0.2 -4,-0.1 -1,-0.2 0.397 88.1 105.5 -90.5 1.5 43.9 48.2 28.8 82 78 A M < - 0 0 9 -3,-0.9 2,-0.9 -4,-0.3 43,-0.2 -0.588 68.1-133.8 -87.4 145.6 43.8 44.5 27.7 83 79 A I E -K 124 0C 1 41,-1.6 41,-2.8 -2,-0.2 2,-0.4 -0.880 33.6-162.9 -97.0 111.1 46.7 42.2 28.2 84 80 A V E -K 123 0C 57 -2,-0.9 39,-0.2 39,-0.2 2,-0.2 -0.779 22.1-168.4-103.1 138.2 46.8 40.5 24.8 85 81 A Y - 0 0 20 37,-2.2 37,-0.3 -2,-0.4 38,-0.1 -0.454 29.2-141.9-121.8 61.1 48.6 37.2 24.0 86 82 A K - 0 0 136 -2,-0.2 34,-0.1 35,-0.1 3,-0.1 0.371 5.2-139.7 -33.0 139.2 48.5 37.0 20.0 87 83 A A > - 0 0 0 32,-0.2 3,-1.1 1,-0.2 -1,-0.1 -0.898 16.0-138.7 -98.7 125.7 48.0 33.9 18.0 88 84 A P T 3 S+ 0 0 110 0, 0.0 2,-0.6 0, 0.0 -1,-0.2 0.942 103.2 33.0 -50.6 -51.5 50.4 34.0 15.0 89 85 A Q T 3 S- 0 0 149 27,-0.3 -3,-0.0 -3,-0.1 0, 0.0 -0.544 95.3-157.5-107.5 65.3 47.7 32.6 12.7 90 86 A E < + 0 0 74 -3,-1.1 30,-0.2 -2,-0.6 3,-0.1 -0.146 32.3 156.6 -49.7 124.5 44.7 34.2 14.4 91 87 A K + 0 0 129 28,-3.2 2,-0.3 1,-0.4 29,-0.2 0.526 69.7 22.2-120.5 -24.1 41.4 32.5 13.7 92 88 A H E -l 120 0C 20 27,-2.1 29,-3.6 2,-0.0 2,-0.5 -0.997 58.2-154.0-148.3 150.2 39.5 33.7 16.8 93 89 A V E -l 121 0C 46 -2,-0.3 2,-0.4 27,-0.2 99,-0.3 -0.984 17.5-179.1-127.1 120.5 39.7 36.5 19.3 94 90 A I E -l 122 0C 2 27,-3.9 29,-2.6 -2,-0.5 2,-0.5 -0.946 20.1-143.7-122.2 142.9 38.3 36.0 22.8 95 91 A T E -lM 123 190C 5 95,-2.3 95,-3.2 -2,-0.4 2,-0.5 -0.913 22.2-161.3-102.9 127.2 38.2 38.5 25.7 96 92 A V E -lM 124 189C 0 27,-3.4 29,-2.4 -2,-0.5 2,-0.6 -0.939 15.6-150.3-117.9 123.4 38.7 36.9 29.0 97 93 A F E +lM 125 188C 0 91,-2.7 91,-2.1 -2,-0.5 2,-0.3 -0.801 35.1 180.0 -86.9 121.0 37.8 38.2 32.5 98 94 A T E -l 126 0C 0 27,-2.5 29,-3.4 -2,-0.6 2,-0.4 -0.849 30.6-153.2-126.9 162.3 40.4 36.7 34.8 99 95 A D > - 0 0 0 -2,-0.3 3,-1.6 27,-0.2 6,-0.3 -0.968 14.3-148.1-135.0 113.4 41.5 36.6 38.5 100 96 A I T 3 S+ 0 0 3 -2,-0.4 -1,-0.1 1,-0.3 6,-0.0 0.689 98.8 52.7 -56.9 -21.3 45.1 35.9 39.2 101 97 A T T 3 S+ 0 0 54 4,-0.0 -1,-0.3 -3,-0.0 2,-0.2 0.656 87.3 100.0 -88.6 -17.9 44.2 34.2 42.5 102 98 A C <> - 0 0 5 -3,-1.6 4,-1.4 1,-0.1 5,-0.1 -0.454 67.7-144.1 -72.6 138.4 41.7 31.8 40.9 103 99 A G H > S+ 0 0 7 1,-0.2 4,-1.9 2,-0.2 -1,-0.1 0.781 102.7 55.6 -72.0 -25.5 42.9 28.3 40.2 104 100 A Y H > S+ 0 0 37 82,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.843 104.2 54.0 -74.5 -31.6 40.8 28.2 37.1 105 101 A S H > S+ 0 0 0 -6,-0.3 4,-2.5 2,-0.2 5,-0.2 0.861 108.3 49.3 -69.1 -36.0 42.6 31.3 35.8 106 102 A H H X S+ 0 0 60 -4,-1.4 4,-3.1 2,-0.2 -2,-0.2 0.936 108.1 53.1 -68.5 -46.1 46.0 29.7 36.3 107 103 A K H < S+ 0 0 16 -4,-1.9 4,-0.4 1,-0.2 -2,-0.2 0.926 113.2 44.8 -54.5 -45.3 44.9 26.5 34.5 108 104 A L H >< S+ 0 0 5 -4,-1.9 3,-1.9 1,-0.2 -2,-0.2 0.969 115.8 43.6 -63.5 -56.6 43.8 28.7 31.5 109 105 A H H >< S+ 0 0 19 -4,-2.5 3,-2.0 1,-0.3 4,-0.3 0.860 103.5 68.2 -58.1 -35.0 46.9 30.9 31.4 110 106 A E T 3< S+ 0 0 113 -4,-3.1 -1,-0.3 1,-0.3 -2,-0.2 0.697 105.8 41.6 -58.1 -19.1 49.0 27.8 31.9 111 107 A Q T X> S+ 0 0 28 -3,-1.9 4,-1.6 -4,-0.4 3,-0.7 0.058 73.2 120.5-119.6 26.7 48.0 26.7 28.4 112 108 A M H <> S+ 0 0 11 -3,-2.0 4,-2.7 1,-0.3 5,-0.3 0.869 74.7 57.2 -56.7 -40.1 48.2 30.0 26.5 113 109 A A H 3> S+ 0 0 72 -4,-0.3 4,-2.0 1,-0.2 -1,-0.3 0.848 107.2 49.2 -61.3 -33.4 50.7 28.6 24.1 114 110 A D H <> S+ 0 0 88 -3,-0.7 4,-0.9 2,-0.2 -1,-0.2 0.831 111.5 47.9 -75.0 -33.5 48.2 25.8 23.3 115 111 A Y H <>S+ 0 0 2 -4,-1.6 5,-2.8 2,-0.2 -2,-0.2 0.871 114.2 46.1 -73.8 -39.7 45.4 28.3 22.7 116 112 A N H ><5S+ 0 0 24 -4,-2.7 3,-3.0 3,-0.2 -27,-0.3 0.926 106.5 59.5 -68.3 -42.2 47.6 30.5 20.5 117 113 A A H 3<5S+ 0 0 82 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.834 104.4 51.2 -53.5 -34.0 48.9 27.5 18.6 118 114 A L T 3<5S- 0 0 69 -4,-0.9 -1,-0.3 2,-0.1 -2,-0.2 0.261 128.2-101.2 -89.7 13.1 45.3 26.8 17.7 119 115 A G T < 5S+ 0 0 3 -3,-3.0 -28,-3.2 1,-0.2 -27,-2.1 0.679 73.5 148.0 78.8 19.3 44.9 30.4 16.4 120 116 A I E < - 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0 0 0 -2,-0.3 3,-1.4 27,-0.2 6,-0.3 -0.993 14.7-146.9-137.2 125.1 12.2 19.1 52.1 316 96 B I T 3 S+ 0 0 5 -2,-0.4 -1,-0.1 1,-0.3 37,-0.0 0.620 99.1 55.7 -70.4 -12.8 12.3 16.0 54.4 317 97 B T T 3 S+ 0 0 12 181,-0.0 2,-0.6 182,-0.0 -1,-0.3 0.125 87.2 98.4-104.3 20.7 16.0 15.6 54.2 318 98 B C X> - 0 0 0 -3,-1.4 4,-1.8 1,-0.1 3,-1.2 -0.940 65.9-150.5-111.5 112.7 16.5 19.2 55.4 319 99 B G H 3> S+ 0 0 2 -2,-0.6 4,-2.1 1,-0.3 178,-0.3 0.806 98.1 52.4 -51.6 -32.3 17.3 19.6 59.1 320 100 B Y H 3> S+ 0 0 15 2,-0.2 4,-2.2 1,-0.2 -1,-0.3 0.787 103.2 55.1 -77.9 -26.8 15.7 23.0 59.2 321 101 B S H <> S+ 0 0 1 -3,-1.2 4,-2.4 -6,-0.3 -1,-0.2 0.860 111.4 48.5 -68.8 -35.3 12.4 21.7 57.6 322 102 B H H X S+ 0 0 9 -4,-1.8 4,-2.8 2,-0.2 -2,-0.2 0.924 109.0 50.9 -66.9 -48.6 12.5 19.2 60.5 323 103 B K H X S+ 0 0 73 -4,-2.1 4,-0.7 1,-0.2 -2,-0.2 0.903 112.0 48.8 -57.5 -42.7 13.2 21.9 63.1 324 104 B L H >< S+ 0 0 2 -4,-2.2 3,-1.0 1,-0.2 -2,-0.2 0.949 113.7 45.0 -63.0 -49.3 10.3 23.9 61.7 325 105 B H H >< S+ 0 0 12 -4,-2.4 3,-2.0 1,-0.3 4,-0.3 0.829 102.9 63.2 -65.2 -35.0 7.9 20.9 61.7 326 106 B E H 3< S+ 0 0 113 -4,-2.8 -1,-0.3 1,-0.3 3,-0.2 0.754 107.9 46.5 -62.4 -20.4 8.9 19.8 65.2 327 107 B Q T XX S+ 0 0 48 -3,-1.0 4,-1.5 -4,-0.7 3,-0.8 0.148 74.4 116.4-107.4 19.0 7.5 23.1 66.4 328 108 B M H <> S+ 0 0 13 -3,-2.0 4,-2.8 1,-0.3 3,-0.4 0.904 71.7 59.8 -53.2 -45.0 4.2 23.0 64.4 329 109 B A H 3> S+ 0 0 71 -4,-0.3 4,-2.2 1,-0.2 -1,-0.3 0.869 106.8 48.2 -52.2 -38.7 2.2 23.0 67.6 330 110 B D H <> S+ 0 0 86 -3,-0.8 4,-0.7 2,-0.2 -1,-0.2 0.804 109.7 49.4 -74.3 -32.7 3.8 26.4 68.5 331 111 B Y H ><>S+ 0 0 0 -4,-1.5 5,-2.4 -3,-0.4 3,-0.9 0.946 114.7 46.7 -68.4 -47.3 3.1 28.0 65.1 332 112 B N H ><5S+ 0 0 26 -4,-2.8 3,-2.3 1,-0.3 -27,-0.4 0.902 106.1 58.3 -58.6 -44.3 -0.5 26.8 65.3 333 113 B A H 3<5S+ 0 0 77 -4,-2.2 -1,-0.3 -5,-0.3 -2,-0.2 0.732 105.3 51.9 -61.3 -20.1 -0.8 28.1 68.9 334 114 B L T <<5S- 0 0 60 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.224 126.6-100.3-100.2 13.0 0.1 31.6 67.7 335 115 B G T < 5S+ 0 0 2 -3,-2.3 -27,-3.1 1,-0.2 -28,-3.0 0.673 77.9 139.1 80.0 17.3 -2.5 31.5 65.0 336 116 B I E < - 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