==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 02-JUN-04 1TI1 . COMPND 2 MOLECULE: THIOL:DISULFIDE INTERCHANGE PROTEIN DSBA; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR A.KONE,L.SERRE . 186 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9436.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 72.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 3.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 7.5 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 . 1 0.5 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-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 . 4 2.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 79 42.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 3.2 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 0 0 1 1 0 0 1 0 1 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 1 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 . 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 1 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 3 A Y > 0 0 123 0, 0.0 5,-0.9 0, 0.0 6,-0.4 0.000 360.0 360.0 360.0 -48.8 -1.1 3.4 9.7 2 4 A E T >>5 - 0 0 78 3,-0.1 3,-1.5 1,-0.1 4,-0.6 0.818 360.0-113.2 26.6 101.0 -3.1 0.9 7.7 3 5 A D T 345S+ 0 0 85 1,-0.2 5,-0.2 2,-0.2 -1,-0.1 -0.252 101.1 47.5 -57.7 135.5 -3.7 2.4 4.3 4 6 A G T 345S+ 0 0 55 3,-2.2 -1,-0.2 -3,-0.1 4,-0.2 0.011 109.9 61.4 116.1 -19.8 -7.4 3.2 3.6 5 7 A K T <45S+ 0 0 43 -3,-1.5 158,-0.3 2,-0.4 -2,-0.2 0.866 119.6 0.9 -99.1 -79.9 -7.7 4.9 6.9 6 8 A Q S < - 0 0 15 141,-1.0 3,-0.6 140,-0.1 2,-0.4 -0.965 24.5-145.8-109.5 122.3 2.9 10.7 -9.5 15 17 A A T 3 S+ 0 0 90 -2,-0.5 140,-0.1 1,-0.2 139,-0.0 -0.759 76.7 20.2 -97.0 141.4 6.5 10.9 -10.5 16 18 A G T 3 S+ 0 0 91 -2,-0.4 -1,-0.2 1,-0.3 139,-0.1 0.665 90.1 142.9 80.5 17.8 8.6 14.0 -9.9 17 19 A A < - 0 0 34 -3,-0.6 -1,-0.3 137,-0.3 139,-0.1 -0.699 56.4 -87.4 -95.7 146.1 6.1 15.4 -7.3 18 20 A P - 0 0 33 0, 0.0 136,-0.5 0, 0.0 137,-0.3 0.026 32.0-115.8 -47.7 145.6 7.1 17.4 -4.2 19 21 A Q S S+ 0 0 90 1,-0.3 135,-2.7 134,-0.2 2,-0.4 0.914 107.1 14.4 -49.5 -43.0 8.0 15.6 -0.9 20 22 A V E S-bC 54 153A 0 33,-0.6 35,-2.6 133,-0.2 2,-0.5 -0.973 74.8-172.5-140.6 121.4 4.9 17.3 0.5 21 23 A L E -bC 55 152A 8 131,-3.1 131,-2.8 -2,-0.4 2,-0.4 -0.954 2.7-171.7-121.7 127.2 2.1 19.0 -1.5 22 24 A E E -bC 56 151A 6 33,-2.1 35,-2.7 -2,-0.5 2,-0.4 -0.900 7.6-157.8-112.6 142.3 -0.8 21.0 -0.1 23 25 A F E +bC 57 150A 0 127,-3.0 127,-1.7 -2,-0.4 2,-0.3 -0.974 21.9 160.3-120.2 134.1 -3.6 22.2 -2.3 24 26 A F E -b 58 0A 9 33,-1.8 35,-1.5 -2,-0.4 2,-0.3 -0.949 26.6-146.9-147.0 167.2 -5.8 25.2 -1.3 25 27 A S B > -E 28 0B 0 3,-0.7 3,-0.9 -2,-0.3 35,-0.1 -0.991 19.1-139.7-136.2 142.6 -8.2 27.8 -2.6 26 28 A F T 3 S+ 0 0 0 -2,-0.3 69,-0.1 1,-0.2 8,-0.1 0.536 104.5 60.9 -77.6 -3.5 -8.7 31.4 -1.4 27 29 A F T 3 S+ 0 0 39 1,-0.3 -1,-0.2 35,-0.1 36,-0.1 0.547 95.2 71.6-101.1 -9.1 -12.4 30.6 -1.9 28 30 A C B < S+E 25 0B 49 -3,-0.9 -3,-0.7 34,-0.1 -1,-0.3 -0.903 78.0 30.3-168.8 140.1 -13.0 27.7 0.5 29 31 A P S S- 0 0 18 0, 0.0 2,-0.4 0, 0.0 -4,-0.0 0.490 85.0-123.6 -67.6-179.8 -13.3 27.0 3.4 30 32 A H > - 0 0 113 -2,-0.2 3,-1.7 4,-0.1 2,-0.2 -0.829 49.0 -47.0-106.7 137.2 -14.7 30.2 4.9 31 33 A A T 3> S+ 0 0 35 -2,-0.4 4,-2.2 1,-0.3 3,-0.3 -0.242 128.1 17.5 54.9-113.5 -13.2 32.3 7.8 32 34 A Y H 3> S+ 0 0 146 1,-0.2 4,-1.5 2,-0.2 -1,-0.3 0.778 124.2 62.1 -62.0 -25.6 -12.1 30.4 10.9 33 35 A Q H <> S+ 0 0 78 -3,-1.7 4,-1.6 2,-0.2 3,-0.2 0.933 105.1 44.2 -66.1 -45.3 -12.1 27.3 8.8 34 36 A F H > S+ 0 0 8 -3,-0.3 4,-1.9 1,-0.2 -2,-0.2 0.901 112.3 54.6 -65.5 -40.6 -9.4 28.7 6.5 35 37 A E H X S+ 0 0 80 -4,-2.2 4,-1.3 1,-0.2 -1,-0.2 0.786 108.6 45.9 -70.1 -22.7 -7.5 29.9 9.5 36 38 A E H X S+ 0 0 81 -4,-1.5 4,-2.5 -3,-0.2 -1,-0.2 0.820 108.1 55.0 -87.0 -28.0 -7.3 26.5 11.2 37 39 A V H X S+ 0 0 40 -4,-1.6 4,-3.1 1,-0.2 -2,-0.2 0.901 107.8 54.1 -63.7 -38.9 -6.4 24.7 8.0 38 40 A L H X S+ 0 0 41 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.906 106.3 49.4 -59.2 -47.7 -3.5 27.2 8.0 39 41 A H H >X S+ 0 0 85 -4,-1.3 4,-2.3 2,-0.2 3,-0.6 0.991 113.0 46.6 -56.5 -60.0 -2.5 26.3 11.6 40 42 A I H 3X S+ 0 0 17 -4,-2.5 4,-2.2 1,-0.3 -2,-0.2 0.913 110.7 53.4 -44.5 -53.1 -2.5 22.6 10.7 41 43 A S H 3X S+ 0 0 9 -4,-3.1 4,-0.6 1,-0.2 -1,-0.3 0.901 110.3 48.9 -50.2 -43.9 -0.5 23.4 7.5 42 44 A D H XX S+ 0 0 79 -4,-2.4 4,-1.1 -3,-0.6 3,-0.9 0.890 108.8 49.9 -65.6 -46.1 2.0 25.3 9.7 43 45 A N H 3< S+ 0 0 27 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.852 96.0 68.7 -64.3 -36.6 2.5 22.5 12.3 44 46 A V H 3< S+ 0 0 0 -4,-2.2 3,-0.5 -5,-0.3 4,-0.3 0.853 104.7 47.1 -52.5 -29.0 3.1 19.8 9.7 45 47 A K H X< S+ 0 0 84 -3,-0.9 3,-0.7 -4,-0.6 -1,-0.2 0.840 99.1 62.9 -81.3 -36.0 6.4 21.8 9.0 46 48 A K T 3< S+ 0 0 127 -4,-1.1 -1,-0.2 1,-0.2 -2,-0.1 0.094 119.1 32.4 -75.0 27.3 7.5 22.3 12.7 47 49 A K T 3 S+ 0 0 70 -3,-0.5 -1,-0.2 130,-0.0 -2,-0.2 0.341 97.6 80.7-159.2 -6.4 7.7 18.5 12.6 48 50 A L S < S+ 0 0 8 -3,-0.7 4,-0.4 -4,-0.3 -2,-0.1 0.125 72.3 165.7 -95.9 20.0 8.7 17.6 9.0 49 51 A P + 0 0 90 0, 0.0 3,-0.2 0, 0.0 -3,-0.1 0.478 29.0 49.3 -36.0 169.2 12.5 18.3 9.6 50 52 A E S S- 0 0 100 1,-0.2 3,-0.1 2,-0.1 0, 0.0 0.997 123.7 -29.4 58.2 82.9 15.7 17.6 7.7 51 53 A G S S+ 0 0 74 1,-0.2 2,-0.7 0, 0.0 -1,-0.2 0.244 96.7 129.0 76.1 -14.1 15.5 18.5 4.1 52 54 A V - 0 0 33 -4,-0.4 2,-0.3 -3,-0.2 -1,-0.2 -0.680 40.4-166.4 -81.3 114.7 11.7 17.9 3.7 53 55 A K - 0 0 127 -2,-0.7 -33,-0.6 -3,-0.1 2,-0.4 -0.705 12.7-135.1 -98.8 148.6 10.2 21.0 2.1 54 56 A M E -b 20 0A 12 -2,-0.3 2,-0.3 -35,-0.1 -33,-0.2 -0.898 16.6-164.2-107.4 138.6 6.5 21.8 1.9 55 57 A T E -b 21 0A 31 -35,-2.6 -33,-2.1 -2,-0.4 2,-0.4 -0.888 2.4-168.4-116.9 147.4 5.0 23.0 -1.3 56 58 A K E -b 22 0A 33 -2,-0.3 2,-0.3 -35,-0.2 -33,-0.2 -0.959 4.4-172.5-141.5 118.5 1.6 24.6 -1.5 57 59 A Y E -b 23 0A 13 -35,-2.7 -33,-1.8 -2,-0.4 2,-0.3 -0.796 19.0-130.5-110.9 154.9 -0.3 25.3 -4.7 58 60 A H E -b 24 0A 3 -2,-0.3 2,-0.5 -35,-0.2 -33,-0.2 -0.696 19.0-141.8 -97.0 154.3 -3.5 27.2 -5.4 59 61 A V - 0 0 5 -35,-1.5 3,-0.4 -2,-0.3 -33,-0.2 -0.977 6.9-158.4-121.9 130.6 -6.3 25.7 -7.4 60 62 A N > + 0 0 43 -2,-0.5 4,-0.5 1,-0.2 2,-0.3 0.632 68.9 100.6 -82.1 -10.0 -8.3 27.7 -9.9 61 63 A F T 4 S+ 0 0 108 2,-0.1 2,-0.4 6,-0.1 -1,-0.2 0.382 82.4 60.8 -63.3 20.1 -11.3 25.4 -10.0 62 64 A M T 4 S+ 0 0 73 -3,-0.4 -36,-0.2 -2,-0.3 -35,-0.1 -0.978 102.4 23.7-141.3 123.1 -12.9 27.8 -7.6 63 65 A G T >> S- 0 0 38 -2,-0.4 3,-1.0 4,-0.1 4,-0.6 0.302 83.6-127.1 112.0 -13.9 -13.4 31.5 -8.5 64 66 A G H 3X S- 0 0 57 -4,-0.5 4,-1.0 1,-0.2 -2,-0.1 -0.503 80.1 -15.2 73.1-133.3 -13.6 31.8 -12.3 65 67 A D H 3> S+ 0 0 112 -2,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.795 139.8 56.3 -78.4 -27.5 -11.2 34.3 -13.8 66 68 A L H <> S+ 0 0 33 -3,-1.0 4,-1.7 1,-0.2 -2,-0.2 0.810 107.8 54.1 -68.6 -26.8 -10.6 36.0 -10.5 67 69 A G H X S+ 0 0 0 -4,-0.6 4,-1.5 2,-0.2 -2,-0.2 0.835 105.1 48.9 -74.8 -32.0 -9.5 32.5 -9.6 68 70 A K H X S+ 0 0 89 -4,-1.0 4,-1.2 2,-0.2 -1,-0.2 0.803 111.7 52.1 -75.2 -29.1 -7.1 32.1 -12.4 69 71 A D H X S+ 0 0 28 -4,-1.6 4,-3.3 2,-0.2 -2,-0.2 0.835 107.8 50.8 -70.5 -39.9 -5.6 35.5 -11.4 70 72 A L H X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.866 107.8 52.3 -68.8 -35.9 -5.3 34.3 -7.8 71 73 A T H X S+ 0 0 1 -4,-1.5 4,-0.9 2,-0.2 -1,-0.2 0.862 113.9 43.9 -68.2 -32.1 -3.4 31.3 -9.0 72 74 A Q H >X S+ 0 0 26 -4,-1.2 4,-1.7 2,-0.2 3,-0.5 0.925 111.5 53.0 -75.5 -44.6 -1.1 33.5 -11.0 73 75 A A H 3X S+ 0 0 0 -4,-3.3 4,-1.7 1,-0.3 -2,-0.2 0.804 106.9 53.4 -58.2 -32.6 -0.8 35.9 -8.0 74 76 A W H 3X S+ 0 0 5 -4,-2.0 4,-2.3 2,-0.2 -1,-0.3 0.791 104.4 55.3 -72.5 -31.2 0.2 33.0 -5.8 75 77 A A H S+ 0 0 0 -4,-1.7 5,-2.2 1,-0.2 4,-0.8 0.943 110.8 42.9 -59.3 -50.7 4.1 35.1 -4.1 78 80 A M H <5S+ 0 0 36 -4,-2.3 -1,-0.2 3,-0.2 -2,-0.2 0.851 113.4 53.8 -64.1 -36.0 6.2 31.9 -4.3 79 81 A A H <5S+ 0 0 45 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.975 116.0 37.6 -60.9 -54.8 8.6 33.6 -6.8 80 82 A L H <5S- 0 0 56 -4,-2.8 -1,-0.2 -5,-0.1 -2,-0.2 0.521 108.2-126.2 -74.6 -7.6 9.2 36.5 -4.5 81 83 A G T <5S+ 0 0 50 -4,-0.8 3,-0.2 -5,-0.2 -3,-0.2 0.824 72.4 127.0 64.4 30.3 9.1 34.3 -1.5 82 84 A V >>< + 0 0 7 -5,-2.2 4,-1.5 -6,-0.2 3,-1.2 -0.055 20.8 122.9-108.3 32.1 6.4 36.4 0.2 83 85 A E H 3> S+ 0 0 62 -6,-0.3 4,-1.6 1,-0.3 3,-0.3 0.899 75.0 49.6 -58.7 -45.2 3.9 33.6 0.9 84 86 A D H 34 S+ 0 0 151 -3,-0.2 -1,-0.3 1,-0.2 4,-0.1 0.489 112.3 49.5 -77.3 1.8 3.8 34.3 4.6 85 87 A K H <4 S+ 0 0 115 -3,-1.2 -1,-0.2 2,-0.1 -2,-0.2 0.690 118.5 33.2-106.7 -25.0 3.2 38.0 4.0 86 88 A V H X S+ 0 0 0 -4,-1.5 4,-2.1 -3,-0.3 5,-0.2 0.555 94.3 84.8-109.9 -10.3 0.4 37.8 1.5 87 89 A T H X S+ 0 0 11 -4,-1.6 4,-3.3 -5,-0.2 5,-0.1 0.968 97.2 36.8 -58.1 -60.5 -1.6 34.8 2.5 88 90 A V H > S+ 0 0 51 2,-0.2 4,-4.0 1,-0.2 5,-0.4 0.936 117.9 48.9 -62.1 -49.7 -3.8 36.4 5.2 89 91 A P H > S+ 0 0 47 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.889 115.1 46.7 -61.1 -30.7 -4.3 39.7 3.5 90 92 A L H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 5,-0.3 0.966 115.5 46.2 -68.9 -49.1 -5.2 37.7 0.3 91 93 A F H X>S+ 0 0 0 -4,-3.3 4,-2.3 -5,-0.2 5,-0.6 0.937 118.1 41.4 -54.8 -53.4 -7.5 35.5 2.4 92 94 A E H <>S+ 0 0 76 -4,-4.0 5,-2.5 3,-0.2 6,-0.6 0.827 114.2 55.1 -66.4 -31.2 -9.1 38.4 4.2 93 95 A G H <5S+ 0 0 4 -4,-1.9 6,-2.5 -5,-0.4 7,-1.5 0.940 115.0 34.6 -67.3 -51.3 -9.2 40.4 1.0 94 96 A V H <5S+ 0 0 15 -4,-2.7 -2,-0.2 4,-0.2 -3,-0.2 0.932 137.3 20.0 -69.1 -46.5 -11.1 37.9 -1.1 95 97 A Q T <5S+ 0 0 18 -4,-2.3 -3,-0.2 -5,-0.3 -2,-0.2 0.888 125.6 35.3 -94.7 -48.2 -13.3 36.6 1.8 96 98 A K T S- 0 0 51 1,-0.1 4,-1.1 -36,-0.0 -1,-0.2 -0.773 85.1 -99.6-131.6 174.8 -10.0 42.2 -9.9 103 105 A A H > S+ 0 0 30 -2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.790 121.6 59.6 -64.6 -25.7 -6.4 41.3 -10.6 104 106 A S H > S+ 0 0 66 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.929 100.6 52.2 -67.5 -45.9 -5.6 44.9 -9.8 105 107 A D H > S+ 0 0 41 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.792 105.6 56.4 -61.9 -26.6 -7.0 44.6 -6.2 106 108 A I H >X S+ 0 0 0 -4,-1.1 4,-1.1 2,-0.2 3,-1.1 0.962 104.6 52.2 -66.8 -49.2 -4.7 41.6 -5.8 107 109 A R H >X S+ 0 0 70 -4,-1.7 4,-2.4 1,-0.3 3,-0.6 0.879 103.3 58.6 -50.3 -45.2 -1.8 43.8 -6.7 108 110 A D H 3X S+ 0 0 81 -4,-2.0 4,-2.4 1,-0.2 -1,-0.3 0.825 102.0 55.5 -56.5 -34.0 -3.0 46.3 -4.0 109 111 A V H << S+ 0 0 19 -4,-1.1 -1,-0.2 -3,-1.1 -2,-0.2 0.839 109.4 44.6 -69.6 -34.4 -2.6 43.5 -1.4 110 112 A F H X<>S+ 0 0 0 -4,-1.1 5,-2.3 -3,-0.6 3,-1.2 0.921 116.1 45.9 -74.0 -45.9 1.0 42.8 -2.3 111 113 A I H ><5S+ 0 0 66 -4,-2.4 3,-2.2 1,-0.3 -2,-0.2 0.922 110.1 53.1 -61.1 -47.6 1.9 46.5 -2.4 112 114 A N T 3<5S+ 0 0 153 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.418 108.2 56.8 -69.7 6.7 0.1 47.1 0.8 113 115 A A T < 5S- 0 0 28 -3,-1.2 -1,-0.3 2,-0.2 -2,-0.2 0.369 128.4 -93.2-116.9 -1.9 2.3 44.3 2.0 114 116 A G T < 5S+ 0 0 63 -3,-2.2 2,-0.4 1,-0.4 -3,-0.2 0.328 82.7 129.0 108.4 -9.2 5.6 45.8 1.2 115 117 A I < - 0 0 12 -5,-2.3 -1,-0.4 -6,-0.1 -2,-0.2 -0.654 61.0-118.0 -82.2 134.3 6.3 44.5 -2.3 116 118 A K > - 0 0 106 -2,-0.4 4,-2.2 1,-0.1 5,-0.2 -0.409 16.2-123.0 -68.5 148.4 7.1 47.2 -4.8 117 119 A G H > S+ 0 0 19 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.907 110.9 46.9 -58.4 -46.6 4.8 47.7 -7.7 118 120 A E H > S+ 0 0 137 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.836 109.6 54.2 -67.7 -30.1 7.5 47.2 -10.4 119 121 A E H > S+ 0 0 103 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.953 113.3 43.6 -64.0 -47.0 8.8 44.1 -8.7 120 122 A Y H >X S+ 0 0 5 -4,-2.2 4,-3.1 2,-0.2 3,-0.6 0.938 114.0 48.0 -62.9 -53.2 5.2 42.7 -8.8 121 123 A D H 3X S+ 0 0 62 -4,-3.0 4,-1.5 1,-0.2 -1,-0.2 0.876 110.6 54.1 -57.1 -36.4 4.5 43.7 -12.4 122 124 A A H 3< S+ 0 0 64 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.809 113.3 41.5 -69.3 -29.3 7.9 42.2 -13.4 123 125 A A H X< S+ 0 0 8 -4,-1.3 3,-0.5 -3,-0.6 6,-0.4 0.896 109.9 56.3 -82.6 -45.5 7.0 38.9 -11.8 124 126 A W H 3< S+ 0 0 47 -4,-3.1 -2,-0.2 1,-0.3 -3,-0.2 0.814 120.0 32.6 -55.9 -31.5 3.4 38.8 -13.0 125 127 A N T 3< S+ 0 0 116 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.477 102.0 109.7-101.8 -6.2 4.7 39.2 -16.6 126 128 A S S <> S- 0 0 30 -3,-0.5 4,-0.8 -5,-0.2 -3,-0.1 -0.149 73.5-127.8 -66.4 164.8 7.8 37.2 -15.8 127 129 A F H >> S+ 0 0 181 2,-0.2 4,-2.3 1,-0.2 3,-0.7 0.914 103.3 65.8 -79.0 -49.4 8.4 33.8 -17.2 128 130 A V H 3> S+ 0 0 87 1,-0.3 4,-0.7 2,-0.2 -1,-0.2 0.804 105.5 46.9 -38.8 -41.9 9.2 32.1 -13.9 129 131 A V H 3> S+ 0 0 0 -6,-0.4 4,-2.4 2,-0.2 -1,-0.3 0.834 106.7 54.5 -73.9 -38.3 5.6 32.8 -12.9 130 132 A K H X S+ 0 0 120 -4,-2.4 4,-2.9 1,-0.2 3,-0.7 0.990 105.8 50.7 -55.9 -61.4 -0.4 20.1 -13.8 139 141 A A H 3X S+ 0 0 14 -4,-1.6 4,-1.6 1,-0.3 6,-0.2 0.849 107.4 54.3 -43.0 -45.2 -0.0 18.9 -10.2 140 142 A A H 3<>S+ 0 0 20 -4,-1.9 5,-3.9 2,-0.2 -1,-0.3 0.939 115.1 40.5 -57.1 -46.2 -3.8 19.4 -9.7 141 143 A A H X<5S+ 0 0 64 -4,-2.1 3,-3.4 -3,-0.7 -2,-0.2 0.971 106.3 61.2 -67.4 -56.5 -4.3 17.1 -12.8 142 144 A D H 3<5S+ 0 0 49 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.808 116.2 33.8 -41.0 -38.5 -1.7 14.5 -12.0 143 145 A V T 3<5S- 0 0 4 -4,-1.6 -1,-0.3 -5,-0.3 -2,-0.2 0.362 112.2-121.7-100.2 4.2 -3.4 13.6 -8.8 144 146 A Q T < 5 - 0 0 127 -3,-3.4 -3,-0.2 1,-0.2 -2,-0.1 0.930 32.3-141.3 55.6 49.6 -6.8 14.3 -10.3 145 147 A L < + 0 0 20 -5,-3.9 -1,-0.2 -6,-0.2 3,-0.1 -0.121 28.4 177.6 -46.9 130.3 -7.6 16.9 -7.7 146 148 A R - 0 0 119 1,-0.4 2,-0.3 -3,-0.1 -1,-0.2 0.800 59.4 -33.0-100.6 -50.4 -11.2 16.7 -6.7 147 149 A G S S- 0 0 31 2,-0.1 -1,-0.4 -124,-0.0 -124,-0.1 -0.967 72.8 -53.6-163.9 176.6 -11.3 19.4 -4.0 148 150 A V S S+ 0 0 29 -2,-0.3 -124,-0.1 -3,-0.1 2,-0.1 -0.816 86.7 42.7-125.8 161.3 -9.4 21.2 -1.3 149 151 A P S S+ 0 0 66 0, 0.0 2,-0.3 0, 0.0 -125,-0.2 0.537 77.2 154.8 -73.1 155.5 -7.9 21.3 1.2 150 152 A A E -C 23 0A 12 -127,-1.7 -127,-3.0 -2,-0.1 2,-0.4 -0.997 26.6-164.5-150.8 148.4 -5.6 18.4 0.2 151 153 A M E -C 22 0A 7 -2,-0.3 8,-2.5 -129,-0.2 2,-0.4 -0.988 4.9-171.3-139.8 130.5 -2.2 17.1 1.0 152 154 A F E -CD 21 158A 4 -131,-2.8 -131,-3.1 -2,-0.4 2,-0.5 -0.902 11.3-146.5-120.1 147.0 -0.1 14.5 -0.8 153 155 A V E >> S-CD 20 157A 0 4,-1.8 3,-2.3 -2,-0.4 4,-2.1 -0.962 75.1 -22.7-118.9 128.5 3.2 12.9 0.2 154 156 A N T 34 S- 0 0 40 -135,-2.7 -137,-0.3 -136,-0.5 -135,-0.2 0.574 109.4 -79.7 54.5 8.2 6.0 11.9 -2.2 155 157 A G T 34 S+ 0 0 3 -137,-0.3 -141,-1.0 2,-0.3 -1,-0.3 0.421 126.8 86.8 80.9 -2.2 3.3 11.8 -4.8 156 158 A K T <4 S+ 0 0 91 -3,-2.3 -146,-2.3 -143,-0.2 2,-0.3 0.892 80.5 51.5 -93.1 -48.0 2.3 8.4 -3.4 157 159 A Y E < -AD 9 153A 13 -4,-2.1 -4,-1.8 -148,-0.2 2,-0.6 -0.641 54.6-154.2-104.1 151.6 -0.1 9.3 -0.6 158 160 A Q E -AD 8 152A 42 -150,-1.6 -150,-2.2 -2,-0.3 -6,-0.2 -0.952 32.8-130.0-115.5 104.5 -3.2 11.3 -0.0 159 161 A L E -A 7 0A 6 -8,-2.5 -152,-0.3 -2,-0.6 -8,-0.2 -0.067 20.1-147.5 -48.3 158.8 -3.4 12.3 3.6 160 162 A N > + 0 0 21 -154,-2.5 3,-0.7 1,-0.1 -1,-0.1 -0.684 23.0 173.1-144.7 92.3 -6.7 11.5 5.1 161 163 A P T 3 + 0 0 49 0, 0.0 -1,-0.1 0, 0.0 15,-0.1 0.886 69.6 61.1 -56.0 -57.8 -8.2 13.7 7.9 162 164 A Q T 3 S+ 0 0 133 1,-0.2 2,-0.4 3,-0.0 -156,-0.1 0.447 100.1 56.1 -61.3 -8.4 -11.8 12.5 8.5 163 165 A G S < S+ 0 0 38 -3,-0.7 2,-0.3 -158,-0.3 -1,-0.2 -0.733 104.5 66.5-121.4 74.8 -10.8 8.9 9.5 164 166 A M S S- 0 0 21 -2,-0.4 2,-0.1 -158,-0.0 8,-0.1 -0.953 101.4 -15.8 179.9 165.9 -8.5 10.1 12.3 165 167 A D - 0 0 37 -2,-0.3 7,-0.1 6,-0.2 11,-0.1 0.193 65.5-179.1 -20.1 76.1 -8.4 11.9 15.7 166 168 A T + 0 0 122 -2,-0.1 6,-0.2 5,-0.1 -1,-0.1 0.945 50.0 50.5 -49.9 -90.2 -11.9 13.4 15.6 167 169 A S S S+ 0 0 83 4,-0.1 5,-0.3 5,-0.1 4,-0.0 0.253 103.3 25.2 -43.6 176.3 -12.7 15.5 18.7 168 170 A N S S- 0 0 104 1,-0.1 0, 0.0 3,-0.1 0, 0.0 -0.120 71.6-134.0 58.2-162.8 -10.3 18.1 19.9 169 171 A M S > S+ 0 0 48 3,-0.0 4,-3.5 0, 0.0 5,-0.1 0.223 96.9 62.1-159.2 -35.3 -8.0 19.7 17.3 170 172 A D H > S+ 0 0 119 2,-0.2 4,-1.9 1,-0.2 5,-0.2 0.938 108.8 45.9 -65.6 -45.3 -4.6 19.6 19.1 171 173 A V H > S+ 0 0 51 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.928 112.6 52.5 -62.1 -41.6 -4.9 15.8 19.2 172 174 A F H >> S+ 0 0 44 -5,-0.3 4,-2.5 1,-0.2 3,-0.8 0.972 107.0 52.6 -54.4 -57.2 -6.0 16.0 15.6 173 175 A V H 3X S+ 0 0 10 -4,-3.5 4,-2.7 1,-0.3 -1,-0.2 0.813 104.0 53.4 -52.8 -39.4 -2.9 18.1 14.6 174 176 A Q H 3X S+ 0 0 104 -4,-1.9 4,-3.6 2,-0.2 -1,-0.3 0.851 112.8 44.8 -70.5 -29.0 -0.3 15.8 16.0 175 177 A Q H X S+ 0 0 58 -4,-1.3 4,-1.9 2,-0.2 3,-1.4 0.976 102.2 48.5 -51.5 -65.5 6.4 12.4 8.8 182 184 A Y H 3X S+ 0 0 53 -4,-1.5 4,-0.7 1,-0.3 3,-0.2 0.912 106.3 54.0 -38.2 -72.3 6.4 8.7 8.2 183 185 A L H 3< S+ 0 0 0 -4,-1.1 3,-0.4 1,-0.2 -1,-0.3 0.751 109.5 51.4 -38.1 -34.9 5.6 8.8 4.5 184 186 A S H << S+ 0 0 32 -3,-1.4 -1,-0.2 -4,-1.3 -2,-0.2 0.984 114.0 40.6 -67.9 -58.9 8.6 11.1 4.1 185 187 A E H < 0 0 145 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.330 360.0 360.0 -69.8 6.8 11.0 8.8 5.9 186 188 A K < 0 0 110 -4,-0.7 -2,-0.2 -3,-0.4 -1,-0.2 0.797 360.0 360.0-107.4 360.0 9.2 6.1 4.0