==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 04-JUN-04 1TJD . COMPND 2 MOLECULE: THIOL:DISULFIDE INTERCHANGE PROTEIN DSBC; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR K.BANASZAK,I.MECHIN,G.FROST,W.RYPNIEWSKI . 216 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11815.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 153 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 3.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 30 13.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.9 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 . 1 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 . 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 . 20 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 29.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.9 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 1 1 2 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 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 PARALLEL BRIDGES PER LADDER . 0 2 3 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 1 A D >> 0 0 98 0, 0.0 3,-2.0 0, 0.0 4,-0.6 0.000 360.0 360.0 360.0 30.9 -5.8 79.8 -7.6 2 2 A D T 34 + 0 0 89 1,-0.3 4,-0.4 2,-0.2 40,-0.1 0.241 360.0 40.8 -71.6 -13.6 -5.1 78.0 -4.5 3 3 A A T >> S+ 0 0 66 -2,-0.2 4,-0.8 2,-0.1 3,-0.6 0.847 108.1 59.3 -88.0 -42.3 -8.6 77.5 -3.0 4 4 A A H X> S+ 0 0 22 -3,-2.0 4,-1.3 1,-0.2 3,-0.6 0.832 97.2 63.7 -55.6 -37.5 -10.4 76.7 -6.3 5 5 A I H 3X S+ 0 0 0 -4,-0.6 4,-2.0 36,-0.4 3,-0.4 0.901 100.5 50.3 -51.8 -47.0 -8.1 73.7 -6.7 6 6 A Q H <> S+ 0 0 92 -3,-0.6 4,-1.5 -4,-0.4 -1,-0.2 0.674 105.0 57.7 -73.2 -17.8 -9.4 72.0 -3.5 7 7 A Q H << S+ 0 0 138 -4,-0.8 -1,-0.2 -3,-0.6 -2,-0.2 0.795 106.9 49.2 -72.9 -33.5 -13.0 72.5 -4.8 8 8 A T H >X S+ 0 0 16 -4,-1.3 3,-0.7 -3,-0.4 4,-0.6 0.886 111.4 47.0 -73.3 -42.7 -12.0 70.5 -7.9 9 9 A L H >X>S+ 0 0 9 -4,-2.0 4,-1.3 1,-0.3 5,-1.2 0.886 101.7 68.8 -62.8 -39.2 -10.5 67.7 -5.7 10 10 A A H 3<5S+ 0 0 79 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.1 -0.171 112.1 29.6 -75.5 41.4 -13.8 68.0 -3.7 11 11 A K H <45S+ 0 0 144 -2,-1.2 -1,-0.2 -3,-0.7 -2,-0.2 0.132 111.5 64.0-166.4 -3.1 -15.7 66.5 -6.7 12 12 A M H <<5S- 0 0 115 -3,-0.9 -2,-0.2 -4,-0.6 -3,-0.2 0.522 114.2-113.7 -90.3 -13.4 -12.8 64.4 -8.1 13 13 A G T <5 + 0 0 74 -4,-1.3 2,-0.4 1,-0.2 -3,-0.2 0.975 56.7 162.8 74.3 67.0 -13.0 62.4 -4.9 14 14 A I < + 0 0 46 -5,-1.2 -1,-0.2 1,-0.1 3,-0.2 -0.963 18.8 174.8-126.9 129.1 -9.6 63.2 -3.3 15 15 A K S S+ 0 0 171 -2,-0.4 2,-1.8 1,-0.1 -1,-0.1 0.892 70.3 30.2 -91.7 -87.8 -8.4 62.8 0.3 16 16 A S S S+ 0 0 54 2,-0.0 -1,-0.1 152,-0.0 156,-0.0 -0.303 77.2 168.1 -83.2 55.4 -4.7 63.5 1.3 17 17 A S - 0 0 40 -2,-1.8 2,-0.3 -3,-0.2 15,-0.2 -0.234 16.7-171.5 -62.2 148.9 -3.9 66.2 -1.3 18 18 A D E -A 31 0A 69 13,-1.6 13,-2.9 2,-0.0 2,-0.5 -0.924 13.9-145.0-143.5 124.3 -0.7 68.3 -1.1 19 19 A I E +A 30 0A 44 -2,-0.3 11,-0.2 11,-0.2 -2,-0.0 -0.793 22.6 175.1 -96.0 122.8 -0.2 71.3 -3.5 20 20 A Q E -A 29 0A 40 9,-3.5 9,-1.9 -2,-0.5 -2,-0.0 -0.800 35.8 -94.6-117.8 157.1 3.3 72.0 -4.7 21 21 A P E -A 28 0A 107 0, 0.0 7,-0.2 0, 0.0 -1,-0.1 -0.339 36.7-152.0 -60.0 155.8 4.7 74.6 -7.2 22 22 A A - 0 0 22 5,-0.6 5,-0.1 2,-0.2 4,-0.1 -0.941 22.7-122.6-127.6 152.7 5.2 73.5 -10.8 23 23 A P S S+ 0 0 84 0, 0.0 2,-0.5 0, 0.0 5,-0.1 0.320 88.6 88.2 -76.0 11.4 7.8 74.8 -13.4 24 24 A V S > S- 0 0 60 3,-0.1 3,-1.9 1,-0.0 -2,-0.2 -0.945 86.9-109.5-116.2 129.5 4.9 75.7 -15.8 25 25 A A T 3 S+ 0 0 101 -2,-0.5 3,-0.1 1,-0.3 -1,-0.0 -0.214 100.2 9.7 -53.9 133.2 3.2 79.1 -15.7 26 26 A G T 3 S+ 0 0 39 1,-0.2 15,-3.4 -4,-0.1 2,-0.3 0.375 111.7 96.5 80.3 -4.5 -0.4 78.9 -14.4 27 27 A M E < - B 0 40A 32 -3,-1.9 -5,-0.6 13,-0.3 2,-0.3 -0.793 52.5-162.3-116.2 158.4 -0.1 75.3 -13.3 28 28 A K E -AB 21 39A 18 11,-2.5 11,-2.1 -2,-0.3 2,-0.4 -0.973 24.7-111.9-138.7 150.0 0.7 73.6 -9.9 29 29 A T E -AB 20 38A 4 -9,-1.9 -9,-3.5 -2,-0.3 2,-0.6 -0.698 28.7-164.0 -81.0 130.8 1.8 70.1 -8.8 30 30 A V E -AB 19 37A 2 7,-3.1 7,-2.7 -2,-0.4 2,-0.5 -0.914 2.4-160.4-122.5 107.2 -0.8 68.2 -6.9 31 31 A L E +AB 18 36A 4 -13,-2.9 -13,-1.6 -2,-0.6 2,-0.2 -0.741 21.1 167.9 -84.2 123.6 0.4 65.1 -4.9 32 32 A T E > - B 0 35A 6 3,-1.9 3,-0.6 -2,-0.5 144,-0.2 -0.728 52.0-104.0-122.8 177.3 -2.4 62.7 -4.1 33 33 A N T 3 S+ 0 0 32 -2,-0.2 3,-0.1 1,-0.2 142,-0.1 0.562 123.1 50.3 -75.2 -9.4 -2.7 59.1 -2.7 34 34 A S T 3 S- 0 0 109 1,-0.4 2,-0.2 141,-0.1 -1,-0.2 0.415 125.0 -70.6-107.7 -3.6 -3.5 58.1 -6.3 35 35 A G E < -B 32 0A 12 -3,-0.6 -3,-1.9 137,-0.1 2,-0.4 -0.790 61.5 -53.2 138.3 175.5 -0.6 59.8 -8.1 36 36 A V E -B 31 0A 14 140,-0.3 2,-0.3 -2,-0.2 -5,-0.2 -0.770 52.6-176.4 -86.5 132.1 0.8 63.2 -9.1 37 37 A L E -B 30 0A 22 -7,-2.7 -7,-3.1 -2,-0.4 2,-0.5 -0.858 20.4-137.4-119.9 161.2 -1.5 65.5 -11.0 38 38 A Y E -BC 29 47A 5 9,-2.3 9,-3.0 -2,-0.3 2,-0.4 -0.989 25.0-176.9-120.6 123.8 -1.0 68.9 -12.6 39 39 A I E -BC 28 46A 1 -11,-2.1 -11,-2.5 -2,-0.5 7,-0.2 -0.933 26.9-117.2-121.9 140.5 -3.8 71.4 -12.2 40 40 A T E > -B 27 0A 30 5,-1.8 3,-3.0 -2,-0.4 -13,-0.3 -0.444 36.9-107.8 -69.4 149.0 -4.2 75.0 -13.5 41 41 A D T 3 S+ 0 0 48 -15,-3.4 -36,-0.4 1,-0.3 -37,-0.2 0.791 120.7 54.7 -49.3 -37.0 -4.4 77.7 -10.9 42 42 A D T 3 S- 0 0 72 -16,-0.3 -1,-0.3 -38,-0.1 -15,-0.1 0.403 109.2-125.3 -78.2 -0.6 -8.1 78.2 -11.5 43 43 A G S < S+ 0 0 2 -3,-3.0 -2,-0.1 2,-0.2 3,-0.1 0.578 79.7 113.0 69.9 12.2 -8.7 74.5 -10.8 44 44 A K + 0 0 174 1,-0.1 2,-0.4 -36,-0.0 -1,-0.1 0.788 67.5 50.0 -88.1 -29.2 -10.5 73.9 -14.2 45 45 A H - 0 0 127 -5,-0.1 -5,-1.8 2,-0.0 2,-0.4 -0.949 58.4-167.2-122.1 131.0 -8.0 71.7 -16.0 46 46 A I E -C 39 0A 73 -2,-0.4 2,-0.4 -7,-0.2 -7,-0.2 -0.919 2.6-168.8-108.9 133.7 -6.2 68.5 -14.9 47 47 A I E -C 38 0A 93 -9,-3.0 -9,-2.3 -2,-0.4 -2,-0.0 -0.994 16.9-144.1-118.9 135.7 -3.2 67.0 -16.8 48 48 A Q + 0 0 133 -2,-0.4 -1,-0.1 -11,-0.2 3,-0.1 0.923 49.5 149.9 -63.0 -48.5 -2.1 63.5 -15.9 49 49 A G - 0 0 34 1,-0.3 2,-0.2 -12,-0.1 -1,-0.1 -0.421 63.5-153.9 86.8-172.8 1.7 63.9 -16.3 50 50 A P - 0 0 63 0, 0.0 2,-0.3 0, 0.0 -1,-0.3 0.530 44.7-141.4 -71.0-179.6 4.5 63.3 -15.7 51 51 A M - 0 0 23 -2,-0.2 11,-1.7 -3,-0.1 12,-1.0 -0.833 11.9-159.0-111.5 145.9 6.2 66.5 -16.7 52 52 A Y E -D 61 0B 128 -2,-0.3 2,-0.7 9,-0.2 9,-0.2 -0.961 12.5-142.1-126.8 144.9 9.6 67.0 -18.5 53 53 A D E +D 60 0B 67 7,-2.6 7,-1.5 -2,-0.3 5,-0.1 -0.908 21.1 172.7-104.8 105.8 12.0 69.9 -18.7 54 54 A V + 0 0 97 -2,-0.7 2,-0.6 5,-0.2 -1,-0.1 -0.299 39.1 119.2-108.2 48.4 13.6 70.1 -22.2 55 55 A S S S+ 0 0 103 3,-0.1 2,-0.3 0, 0.0 -1,-0.1 -0.567 82.6 27.4 -99.9 62.3 15.4 73.4 -21.8 56 56 A G S S- 0 0 60 -2,-0.6 4,-0.0 1,-0.1 0, 0.0 -0.940 112.7 -58.5 169.5-162.0 18.7 71.5 -22.5 57 57 A T S S+ 0 0 148 -2,-0.3 -1,-0.1 2,-0.0 -3,-0.0 0.920 110.0 33.6 -79.9 -47.6 19.9 68.4 -24.2 58 58 A A S S- 0 0 58 -5,-0.1 2,-0.7 -3,-0.1 -3,-0.1 -0.640 86.8-102.5-105.6 161.7 17.9 65.6 -22.6 59 59 A P - 0 0 89 0, 0.0 2,-0.6 0, 0.0 -5,-0.2 -0.810 34.9-158.6 -82.5 114.5 14.4 65.4 -21.2 60 60 A V E -D 53 0B 70 -7,-1.5 -7,-2.6 -2,-0.7 2,-0.8 -0.861 17.0-130.3 -92.8 121.3 14.5 65.5 -17.4 61 61 A N E > -D 52 0B 48 -2,-0.6 4,-1.3 -9,-0.2 -9,-0.2 -0.633 22.9-174.1 -65.9 106.8 11.5 64.1 -15.6 62 62 A V H > S+ 0 0 20 -11,-1.7 4,-1.9 -2,-0.8 -1,-0.2 0.781 82.2 57.6 -76.6 -28.7 10.6 66.9 -13.1 63 63 A T H > S+ 0 0 10 -12,-1.0 4,-2.2 2,-0.2 5,-0.2 0.933 108.4 45.5 -64.8 -49.2 7.9 64.8 -11.5 64 64 A N H > S+ 0 0 37 -13,-0.3 4,-2.0 1,-0.2 -2,-0.2 0.834 111.6 53.5 -62.3 -35.8 10.5 62.1 -10.7 65 65 A K H X S+ 0 0 144 -4,-1.3 4,-1.2 2,-0.2 -1,-0.2 0.870 110.0 47.0 -63.3 -42.5 12.9 64.8 -9.4 66 66 A M H X S+ 0 0 26 -4,-1.9 4,-1.1 2,-0.2 -2,-0.2 0.874 113.6 47.4 -71.1 -38.0 10.3 66.2 -7.1 67 67 A L H X S+ 0 0 5 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.822 105.9 59.8 -72.2 -32.8 9.4 62.7 -5.8 68 68 A L H X S+ 0 0 36 -4,-2.0 4,-1.7 1,-0.2 -1,-0.2 0.807 105.0 49.4 -59.7 -34.9 13.1 62.0 -5.4 69 69 A K H X S+ 0 0 131 -4,-1.2 4,-1.0 2,-0.2 -2,-0.2 0.774 109.8 50.9 -76.8 -26.4 13.3 64.9 -2.9 70 70 A Q H X S+ 0 0 50 -4,-1.1 4,-0.8 2,-0.2 -2,-0.2 0.921 109.9 50.9 -67.7 -47.7 10.2 63.6 -1.0 71 71 A L H >< S+ 0 0 4 -4,-2.4 3,-1.0 1,-0.2 -2,-0.2 0.895 110.7 47.1 -54.0 -48.9 11.9 60.2 -0.8 72 72 A N H >< S+ 0 0 81 -4,-1.7 3,-1.0 1,-0.3 -1,-0.2 0.768 105.4 60.9 -67.8 -27.1 15.1 61.7 0.6 73 73 A A H 3< S+ 0 0 74 -4,-1.0 3,-0.3 1,-0.2 -1,-0.3 0.717 102.6 53.8 -68.3 -20.7 12.9 63.8 3.0 74 74 A L T X< S+ 0 0 22 -3,-1.0 3,-1.5 -4,-0.8 -1,-0.2 0.308 73.1 107.0 -97.5 8.3 11.7 60.4 4.4 75 75 A E G X S+ 0 0 81 -3,-1.0 3,-1.2 1,-0.3 -1,-0.2 0.776 73.9 60.0 -60.9 -31.4 15.2 58.9 5.2 76 76 A K G 3 S+ 0 0 195 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.796 105.8 49.5 -62.8 -30.4 14.8 59.4 8.9 77 77 A E G < S+ 0 0 44 -3,-1.5 2,-0.3 -4,-0.1 -1,-0.2 0.270 90.2 108.4 -96.1 10.0 11.7 57.1 8.7 78 78 A M < - 0 0 8 -3,-1.2 2,-0.8 -4,-0.1 43,-0.2 -0.667 67.6-134.8 -90.6 141.2 13.5 54.4 6.8 79 79 A I E -E 120 0C 0 41,-1.5 41,-3.2 -2,-0.3 2,-0.5 -0.880 34.9-161.5 -88.8 108.6 14.4 51.0 8.3 80 80 A V E -E 119 0C 52 -2,-0.8 2,-0.7 39,-0.2 39,-0.2 -0.844 21.9-168.1-104.2 128.0 17.9 50.7 6.9 81 81 A Y E -E 118 0C 22 37,-3.0 37,-2.0 -2,-0.5 2,-0.1 -0.900 25.2-146.8-111.1 97.6 19.9 47.5 6.6 82 82 A K - 0 0 137 -2,-0.7 34,-0.1 35,-0.2 35,-0.1 -0.358 6.6-132.2 -67.1 135.6 23.5 48.7 5.8 83 83 A A > - 0 0 2 32,-0.2 3,-0.8 5,-0.2 34,-0.1 -0.782 17.6-132.0 -82.0 129.9 25.7 46.6 3.6 84 84 A P T 3 S+ 0 0 96 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.848 107.0 28.3 -48.0 -39.5 29.1 46.2 5.4 85 85 A Q T 3 S- 0 0 146 27,-0.5 2,-0.1 -3,-0.0 32,-0.0 -0.708 96.1-150.1-124.9 77.7 30.8 47.2 2.1 86 86 A E < + 0 0 75 -3,-0.8 30,-0.2 -2,-0.4 3,-0.1 -0.241 36.8 153.2 -61.4 117.0 28.2 49.3 0.4 87 87 A K S S+ 0 0 145 28,-3.4 2,-0.3 1,-0.3 29,-0.2 0.666 71.8 20.3-105.7 -30.6 28.1 49.2 -3.4 88 88 A H E -f 116 0C 18 27,-2.4 29,-3.4 2,-0.0 2,-0.5 -0.996 58.6-153.6-142.5 143.7 24.4 50.1 -3.9 89 89 A V E +f 117 0C 44 -2,-0.3 2,-0.3 27,-0.2 99,-0.3 -0.987 21.2 179.8-116.8 121.9 21.6 51.7 -1.9 90 90 A I E -f 118 0C 2 27,-2.6 29,-2.9 -2,-0.5 2,-0.5 -0.930 21.1-141.0-121.2 149.3 18.1 50.6 -2.8 91 91 A T E -fG 119 186C 4 95,-2.1 95,-3.2 -2,-0.3 2,-0.5 -0.928 19.0-162.1-108.4 125.6 14.7 51.7 -1.3 92 92 A V E -fG 120 185C 0 27,-2.8 29,-2.6 -2,-0.5 2,-0.7 -0.945 14.0-149.0-115.2 124.6 12.1 49.0 -0.9 93 93 A F E +fG 121 184C 0 91,-3.1 91,-2.1 -2,-0.5 2,-0.3 -0.854 37.1 179.3 -85.5 117.8 8.4 49.6 -0.4 94 94 A T E -f 122 0C 0 27,-2.6 29,-3.1 -2,-0.7 2,-0.4 -0.862 29.7-154.8-127.6 158.3 7.5 46.7 1.7 95 95 A D > - 0 0 0 -2,-0.3 3,-1.4 27,-0.2 6,-0.2 -0.998 16.4-144.0-132.5 122.9 4.4 45.1 3.4 96 96 A I T 3 S+ 0 0 15 -2,-0.4 -1,-0.1 1,-0.2 26,-0.0 0.697 101.5 54.3 -60.8 -17.5 4.8 42.9 6.4 97 97 A T T 3 S+ 0 0 70 4,-0.0 2,-0.3 5,-0.0 -1,-0.2 0.564 86.6 101.6 -91.0 -11.0 1.8 40.7 5.2 98 98 A C <> - 0 0 5 -3,-1.4 4,-1.1 1,-0.1 3,-0.2 -0.583 64.7-145.7 -83.3 131.9 3.3 40.0 1.7 99 99 A G H > S+ 0 0 56 -2,-0.3 4,-2.3 1,-0.2 3,-0.1 0.858 99.7 50.0 -63.9 -39.2 5.0 36.6 1.0 100 100 A Y H > S+ 0 0 133 1,-0.2 4,-2.1 82,-0.2 -1,-0.2 0.754 105.6 58.8 -73.0 -23.3 7.6 37.9 -1.4 101 101 A C H > S+ 0 0 0 2,-0.2 4,-2.0 -6,-0.2 -1,-0.2 0.807 107.0 47.3 -72.4 -32.8 8.5 40.6 1.2 102 102 A H H X S+ 0 0 53 -4,-1.1 4,-2.8 2,-0.2 5,-0.2 0.944 111.2 50.8 -66.9 -51.9 9.2 37.7 3.7 103 103 A K H X S+ 0 0 106 -4,-2.3 4,-0.7 1,-0.2 -2,-0.2 0.868 114.0 45.0 -51.9 -43.8 11.3 35.9 1.0 104 104 A L H >< S+ 0 0 3 -4,-2.1 3,-0.8 2,-0.2 -1,-0.2 0.943 113.5 48.7 -68.5 -47.1 13.3 39.1 0.4 105 105 A H H >< S+ 0 0 22 -4,-2.0 3,-1.9 1,-0.3 4,-0.2 0.863 103.9 59.6 -63.4 -37.7 13.8 39.9 4.1 106 106 A E H 3< S+ 0 0 151 -4,-2.8 3,-0.3 1,-0.3 -1,-0.3 0.791 106.9 49.7 -58.9 -28.5 14.9 36.4 4.9 107 107 A Q T S+ 0 0 12 -3,-1.9 4,-3.0 1,-0.2 -1,-0.2 0.900 74.7 53.2 -58.9 -43.6 18.8 40.4 3.9 109 109 A A H > S+ 0 0 72 -3,-0.3 4,-2.9 -4,-0.2 -1,-0.2 0.886 108.3 51.7 -56.5 -42.2 22.3 39.0 4.8 110 110 A D H > S+ 0 0 88 -3,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.903 109.7 48.6 -61.2 -47.2 22.7 37.9 1.2 111 111 A Y H ><>S+ 0 0 0 -4,-2.1 5,-2.2 -7,-0.2 3,-0.6 0.963 115.2 45.0 -51.8 -54.6 21.8 41.3 -0.1 112 112 A N H ><5S+ 0 0 24 -4,-3.0 3,-2.2 1,-0.2 -27,-0.5 0.874 107.4 56.8 -62.4 -42.7 24.2 42.9 2.4 113 113 A A H 3<5S+ 0 0 89 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.765 106.0 52.9 -56.6 -30.9 27.1 40.4 1.7 114 114 A L T <<5S- 0 0 66 -4,-1.3 -1,-0.3 -3,-0.6 -2,-0.2 0.300 126.8-104.7 -86.5 6.7 26.8 41.5 -2.0 115 115 A G T < 5S+ 0 0 4 -3,-2.2 -28,-3.4 1,-0.3 -27,-2.4 0.692 75.0 139.8 77.5 19.1 27.1 45.2 -0.9 116 116 A I E < - 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