==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 25-NOV-08 3FDK . COMPND 2 MOLECULE: HYDROLASE DR0930; . SOURCE 2 ORGANISM_SCIENTIFIC: DEINOCOCCUS RADIODURANS; . AUTHOR A.A.FEDOROV,L.V.FEDOROV,D.F.XIANG,F.M.RAUSHEL,S.C.ALMO . 322 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12599.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 226 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 10.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 2 0.6 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 . 17 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 107 33.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 3.7 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 0 2 2 1 1 1 1 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 3 3 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 0 PARALLEL BRIDGES PER LADDER . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 2 1 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 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 T 0 0 112 0, 0.0 2,-0.4 0, 0.0 9,-0.2 0.000 360.0 360.0 360.0 121.3 25.4 30.1 7.9 2 3 A A E -A 9 0A 2 7,-2.6 7,-2.6 168,-0.0 2,-0.7 -0.777 360.0-135.9 -96.7 140.8 28.6 30.8 9.8 3 4 A Q E +A 8 0A 36 -2,-0.4 88,-0.3 318,-0.2 5,-0.2 -0.873 29.5 176.2-100.9 115.1 28.5 32.3 13.2 4 5 A T E > -A 7 0A 1 3,-2.1 3,-1.9 -2,-0.7 133,-0.4 -0.617 47.8 -95.7-109.5 173.2 31.0 35.2 13.7 5 6 A V T 3 S+ 0 0 4 84,-3.1 85,-0.1 1,-0.3 3,-0.1 0.568 126.0 45.5 -66.8 -7.7 31.5 37.5 16.7 6 7 A T T 3 S- 0 0 67 1,-0.5 -1,-0.3 83,-0.3 2,-0.2 0.175 127.5 -76.9-118.2 14.9 29.3 40.1 15.0 7 8 A G E < -A 4 0A 28 -3,-1.9 -3,-2.1 130,-0.2 -1,-0.5 -0.583 69.4 -35.1 118.8 178.0 26.5 37.8 14.0 8 9 A A E -A 3 0A 59 -5,-0.2 2,-0.4 -2,-0.2 -5,-0.2 -0.531 51.8-169.0 -79.0 141.0 25.7 35.2 11.3 9 10 A V E -A 2 0A 14 -7,-2.6 -7,-2.6 -2,-0.2 5,-0.1 -0.984 28.6-104.6-131.0 140.9 27.1 35.6 7.8 10 11 A A >> - 0 0 50 -2,-0.4 3,-2.3 -9,-0.2 4,-0.6 -0.313 31.0-118.4 -61.4 145.0 26.2 33.6 4.7 11 12 A A H >> S+ 0 0 30 1,-0.3 3,-1.1 2,-0.2 4,-0.5 0.844 115.9 61.7 -52.5 -35.1 28.8 31.1 3.6 12 13 A A H 34 S+ 0 0 99 1,-0.2 -1,-0.3 2,-0.2 3,-0.1 0.711 99.4 55.9 -65.4 -20.9 29.2 33.1 0.4 13 14 A Q H <4 S+ 0 0 104 -3,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.617 85.8 81.1 -87.5 -14.7 30.3 36.1 2.4 14 15 A L H << + 0 0 1 -3,-1.1 47,-0.3 -4,-0.6 -1,-0.2 0.923 67.0 167.6 -58.3 -48.4 33.2 34.3 4.2 15 16 A G < + 0 0 14 -4,-0.5 2,-0.2 -3,-0.1 -1,-0.1 -0.242 53.7 5.0 66.8-157.3 35.6 34.7 1.2 16 17 A A E S-b 60 0B 21 43,-0.6 46,-1.7 301,-0.1 45,-1.5 -0.443 83.0-167.4 -62.4 127.7 39.3 34.0 1.6 17 18 A T E -b 62 0B 9 296,-2.3 243,-0.3 -2,-0.2 46,-0.2 -0.941 31.6-149.7-127.7 141.7 39.7 32.7 5.1 18 19 A L E -b 63 0B 6 44,-2.2 46,-2.7 -2,-0.4 3,-0.2 -0.944 22.8-163.5-104.6 106.6 42.6 32.0 7.6 19 20 A P E S+ 0 0 1 0, 0.0 2,-0.2 0, 0.0 242,-0.1 0.456 70.0 34.5 -73.1 -6.2 41.1 29.1 9.5 20 21 A H E S+ 0 0 0 240,-0.2 243,-1.9 45,-0.1 242,-0.5 -0.695 74.3 125.4-155.8 99.7 43.4 29.1 12.5 21 22 A E E -b 65 0B 0 43,-2.0 45,-2.2 -2,-0.2 2,-0.4 -0.896 44.6-131.4-144.4 171.0 44.9 32.2 14.0 22 23 A H E -d 265 0C 3 242,-1.6 244,-2.5 -2,-0.3 245,-0.3 -0.919 12.1-175.2-134.1 107.2 45.1 34.0 17.4 23 24 A V E S+ 0 0 0 -2,-0.4 244,-1.8 1,-0.3 2,-0.3 0.980 87.7 3.2 -62.5 -56.5 44.2 37.7 17.8 24 25 A I E S+d 267 0C 5 242,-0.2 2,-0.3 241,-0.1 -1,-0.3 -0.948 77.1 175.1-126.8 150.2 45.2 37.5 21.4 25 26 A F E -d 268 0C 6 242,-1.2 244,-2.8 -2,-0.3 2,-0.4 -0.976 8.7-176.6-154.6 143.4 46.6 34.5 23.3 26 27 A G - 0 0 0 45,-2.0 47,-0.1 -2,-0.3 244,-0.1 -0.990 28.1-122.7-144.5 132.6 48.0 33.8 26.7 27 28 A Y > - 0 0 113 242,-0.4 3,-2.3 -2,-0.4 4,-0.2 -0.525 53.6 -84.8 -71.2 139.2 49.5 30.6 28.2 28 29 A P T 3 S+ 0 0 43 0, 0.0 -1,-0.1 0, 0.0 43,-0.1 -0.197 120.6 38.5 -46.7 125.4 47.6 29.5 31.3 29 30 A G T > S+ 0 0 59 -3,-0.1 3,-1.6 73,-0.0 4,-0.4 0.094 79.0 110.4 117.4 -17.6 49.0 31.4 34.2 30 31 A Y G X S+ 0 0 77 -3,-2.3 3,-1.3 1,-0.3 7,-0.1 0.814 72.9 61.6 -57.4 -32.0 49.4 34.7 32.4 31 32 A A G > S+ 0 0 60 1,-0.3 3,-1.0 -4,-0.2 -1,-0.3 0.771 95.0 60.9 -67.2 -25.1 46.6 36.1 34.4 32 33 A G G < S+ 0 0 72 -3,-1.6 3,-0.3 1,-0.3 -1,-0.3 0.623 99.7 56.6 -77.1 -10.3 48.6 35.6 37.6 33 34 A D G <> S+ 0 0 48 -3,-1.3 4,-1.7 -4,-0.4 -1,-0.3 -0.123 70.3 124.2-109.2 32.5 51.3 37.9 36.2 34 35 A V T <4 + 0 0 86 -3,-1.0 -1,-0.2 1,-0.2 -2,-0.1 0.789 61.8 63.7 -63.6 -32.8 48.8 40.7 35.8 35 36 A T T 4 S+ 0 0 120 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.935 122.1 17.4 -60.6 -48.9 50.8 43.2 37.9 36 37 A L T 4 S+ 0 0 111 -3,-0.2 -1,-0.2 1,-0.2 -2,-0.2 0.486 132.8 46.9-102.7 -5.4 53.8 43.3 35.6 37 38 A G S < S+ 0 0 8 -4,-1.7 233,-0.6 -7,-0.1 -1,-0.2 -0.306 77.6 161.7-129.7 50.8 52.1 41.8 32.5 38 39 A P - 0 0 83 0, 0.0 2,-0.7 0, 0.0 -3,-0.1 -0.234 46.0-103.9 -70.5 160.9 48.8 43.8 32.3 39 40 A F - 0 0 75 230,-0.1 2,-1.3 232,-0.0 3,-0.1 -0.776 24.0-153.8 -88.6 112.6 46.7 44.0 29.1 40 41 A D > - 0 0 98 -2,-0.7 4,-2.7 1,-0.2 5,-0.2 -0.752 14.1-171.0 -86.4 94.0 47.1 47.4 27.5 41 42 A H H > S+ 0 0 77 -2,-1.3 4,-3.4 1,-0.2 5,-0.2 0.899 79.1 47.7 -54.9 -51.0 43.7 47.5 25.7 42 43 A A H > S+ 0 0 69 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.901 114.6 47.2 -60.3 -42.5 44.3 50.5 23.6 43 44 A A H > S+ 0 0 41 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.927 114.9 46.5 -64.3 -45.2 47.7 49.2 22.4 44 45 A A H X S+ 0 0 0 -4,-2.7 4,-3.1 2,-0.2 5,-0.3 0.946 112.5 49.8 -61.8 -49.6 46.2 45.8 21.7 45 46 A L H X S+ 0 0 38 -4,-3.4 4,-2.3 1,-0.2 5,-0.2 0.905 112.7 47.5 -56.5 -45.0 43.2 47.3 19.9 46 47 A A H X S+ 0 0 57 -4,-2.4 4,-1.6 -5,-0.2 -1,-0.2 0.941 114.9 44.8 -63.3 -48.6 45.5 49.4 17.7 47 48 A S H X S+ 0 0 42 -4,-2.6 4,-1.8 1,-0.2 -2,-0.2 0.919 116.3 45.4 -62.7 -46.6 47.9 46.6 16.9 48 49 A C H X S+ 0 0 0 -4,-3.1 4,-2.6 1,-0.2 -1,-0.2 0.878 111.2 51.0 -67.4 -39.0 45.2 44.1 16.1 49 50 A T H X S+ 0 0 13 -4,-2.3 4,-2.6 -5,-0.3 -1,-0.2 0.854 108.9 53.9 -66.9 -32.8 43.0 46.4 14.0 50 51 A E H X S+ 0 0 124 -4,-1.6 4,-1.8 -5,-0.2 -1,-0.2 0.907 110.9 44.4 -65.7 -43.4 46.1 47.3 12.0 51 52 A T H X S+ 0 0 26 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.897 111.2 54.8 -67.6 -40.2 46.8 43.6 11.3 52 53 A A H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.938 110.0 46.5 -57.7 -47.4 43.1 43.2 10.5 53 54 A R H X S+ 0 0 126 -4,-2.6 4,-1.6 1,-0.2 -1,-0.2 0.856 108.7 55.2 -64.7 -34.2 43.3 46.0 8.0 54 55 A A H X S+ 0 0 24 -4,-1.8 4,-0.8 2,-0.2 -1,-0.2 0.891 109.8 47.4 -65.6 -37.6 46.5 44.4 6.5 55 56 A L H ><>S+ 0 0 0 -4,-2.3 5,-1.7 1,-0.2 3,-1.3 0.946 108.6 52.8 -67.7 -48.0 44.6 41.2 6.0 56 57 A L H ><5S+ 0 0 56 -4,-2.5 3,-1.2 1,-0.3 -1,-0.2 0.836 104.6 58.3 -56.1 -31.9 41.6 42.9 4.4 57 58 A A H 3<5S+ 0 0 81 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.793 104.0 51.8 -69.2 -26.7 44.1 44.5 2.0 58 59 A R T <<5S- 0 0 90 -3,-1.3 -1,-0.3 -4,-0.8 -2,-0.2 0.335 125.3 -99.4 -92.5 7.2 45.3 41.1 0.9 59 60 A G T < 5S+ 0 0 40 -3,-1.2 2,-0.6 1,-0.3 -43,-0.6 0.312 79.8 135.6 94.6 -9.2 41.8 39.9 0.1 60 61 A I E < +b 16 0B 7 -5,-1.7 -1,-0.3 1,-0.2 -43,-0.2 -0.652 21.0 169.2 -78.2 115.9 41.3 37.9 3.4 61 62 A Q E + 0 0 96 -45,-1.5 27,-2.5 -2,-0.6 2,-0.4 0.569 59.0 46.5-102.0 -13.3 37.8 38.7 4.7 62 63 A T E -bc 17 88B 1 -46,-1.7 -44,-2.2 25,-0.2 2,-0.4 -0.991 52.2-174.8-140.0 141.6 37.6 36.1 7.5 63 64 A V E -bc 18 89B 0 25,-2.5 27,-2.1 -2,-0.4 2,-0.7 -0.996 17.7-146.2-130.3 135.2 39.7 34.8 10.3 64 65 A V E - c 0 90B 1 -46,-2.7 -43,-2.0 -2,-0.4 2,-0.7 -0.912 17.3-148.4-101.5 110.2 38.8 31.8 12.5 65 66 A D E -b 21 0B 1 25,-3.2 27,-0.3 -2,-0.7 -43,-0.2 -0.738 12.0-170.3 -83.2 115.3 40.2 32.6 16.0 66 67 A A + 0 0 0 -45,-2.2 -44,-0.1 -2,-0.7 -1,-0.1 0.293 31.0 142.2 -90.3 9.4 41.2 29.2 17.5 67 68 A T - 0 0 1 -46,-0.4 25,-0.4 -43,-0.1 27,-0.1 -0.314 47.4-131.2 -59.3 119.2 41.9 30.5 21.1 68 69 A P > > - 0 0 0 0, 0.0 3,-2.0 0, 0.0 5,-1.2 -0.264 23.8-106.9 -67.7 157.3 40.7 27.9 23.7 69 70 A N T 3 5S+ 0 0 32 25,-3.2 3,-0.4 1,-0.3 26,-0.2 0.726 120.1 48.1 -53.0 -30.1 38.6 29.1 26.7 70 71 A D T 3 5S+ 0 0 20 24,-0.4 -1,-0.3 1,-0.2 25,-0.1 0.290 100.3 67.6 -98.4 7.7 41.6 28.7 29.0 71 72 A C T < 5S- 0 0 0 -3,-2.0 -45,-2.0 -43,-0.1 -1,-0.2 -0.129 126.1 -74.2-119.9 35.7 44.1 30.5 26.9 72 73 A G T 5 + 0 0 6 -3,-0.4 -3,-0.1 1,-0.2 -2,-0.1 0.437 66.1 175.2 92.4 0.0 42.9 34.1 27.0 73 74 A R < + 0 0 40 -5,-1.2 -1,-0.2 -47,-0.1 -48,-0.1 -0.075 1.5 176.2 -41.5 132.4 39.8 33.8 24.7 74 75 A N > - 0 0 62 -50,-0.1 4,-2.1 1,-0.1 5,-0.2 -0.735 13.9-179.1-146.9 91.2 38.0 37.1 24.8 75 76 A P H > S+ 0 0 11 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.876 83.5 57.9 -58.6 -40.9 35.0 37.3 22.4 76 77 A A H > S+ 0 0 48 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.935 108.4 46.3 -56.6 -48.3 34.2 40.9 23.3 77 78 A F H > S+ 0 0 4 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.940 111.8 50.4 -60.9 -47.9 37.7 42.0 22.2 78 79 A L H X S+ 0 0 2 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.904 109.6 52.1 -56.8 -41.4 37.5 40.1 19.0 79 80 A R H X S+ 0 0 77 -4,-2.8 4,-2.7 1,-0.2 -1,-0.2 0.898 107.6 52.5 -62.1 -39.4 34.1 41.7 18.3 80 81 A E H X S+ 0 0 75 -4,-2.1 4,-1.5 1,-0.2 -2,-0.2 0.933 109.2 48.2 -62.5 -45.2 35.7 45.1 18.9 81 82 A V H X S+ 0 0 0 -4,-2.4 4,-0.6 1,-0.2 6,-0.4 0.839 113.7 49.2 -63.3 -33.4 38.4 44.3 16.4 82 83 A S H >X S+ 0 0 5 -4,-2.0 4,-3.0 -5,-0.2 3,-0.7 0.908 110.2 47.0 -73.8 -44.9 35.8 43.1 13.9 83 84 A E H 3< S+ 0 0 134 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.776 111.2 54.7 -69.0 -25.0 33.5 46.1 14.1 84 85 A A H 3< S+ 0 0 62 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.636 125.7 17.7 -83.3 -14.7 36.4 48.5 13.8 85 86 A T H << S- 0 0 24 -3,-0.7 -2,-0.2 -4,-0.6 -3,-0.2 0.586 94.6-118.1-129.5 -23.4 37.7 47.0 10.6 86 87 A G < + 0 0 52 -4,-3.0 2,-0.3 1,-0.4 -3,-0.1 0.418 64.7 143.4 93.5 -3.3 35.0 44.9 8.9 87 88 A L - 0 0 0 -6,-0.4 2,-0.4 -5,-0.3 -1,-0.4 -0.569 50.3-130.0 -71.3 130.8 37.1 41.8 9.2 88 89 A Q E -c 62 0B 31 -27,-2.5 -25,-2.5 -2,-0.3 2,-0.4 -0.709 28.5-174.8 -85.7 132.3 34.9 38.8 10.0 89 90 A I E -c 63 0B 0 -2,-0.4 -84,-3.1 -27,-0.2 2,-0.4 -0.993 13.9-162.4-132.8 128.7 36.1 36.7 13.0 90 91 A L E -c 64 0B 1 -27,-2.1 -25,-3.2 -2,-0.4 2,-0.3 -0.838 15.9-156.5-101.5 144.4 34.7 33.5 14.3 91 92 A C - 0 0 0 46,-0.4 48,-2.3 -2,-0.4 49,-1.2 -0.768 10.3-124.3-117.8 169.1 35.7 32.5 17.8 92 93 A A E -e 140 0D 0 -25,-0.4 2,-0.4 -27,-0.3 49,-0.2 -0.546 5.5-145.8-112.2 172.6 35.9 29.1 19.5 93 94 A T E +e 141 0D 0 47,-1.0 49,-2.4 -2,-0.2 2,-0.2 -0.995 55.6 75.8-134.6 127.7 34.6 27.1 22.4 94 95 A G - 0 0 0 -2,-0.4 -25,-3.2 47,-0.2 -24,-0.4 -0.779 67.3 -92.5 151.9 167.1 36.8 24.4 24.0 95 96 A F - 0 0 25 47,-0.3 49,-0.2 -2,-0.2 3,-0.1 -0.765 38.9-106.6-109.6 158.3 39.8 23.8 26.3 96 97 A Y - 0 0 13 -2,-0.3 48,-0.2 1,-0.2 -1,-0.1 -0.217 50.1 -75.9 -76.6 169.8 43.4 23.3 25.4 97 98 A Y >> - 0 0 13 48,-0.2 4,-2.5 46,-0.1 3,-1.3 -0.196 45.4-105.5 -65.7 158.3 45.2 20.0 25.5 98 99 A E T 34 S+ 0 0 59 1,-0.2 5,-0.2 46,-0.2 -1,-0.1 0.791 112.8 65.4 -54.7 -33.0 46.3 18.5 28.8 99 100 A G T 34 S+ 0 0 55 1,-0.2 -1,-0.2 3,-0.1 -2,-0.0 0.784 124.1 7.5 -63.8 -29.9 50.0 19.3 28.3 100 101 A E T <4 S+ 0 0 62 -3,-1.3 -2,-0.2 2,-0.0 -1,-0.2 0.466 104.0 101.3-131.9 -5.6 49.5 23.1 28.4 101 102 A G S < S- 0 0 14 -4,-2.5 2,-1.4 1,-0.1 3,-0.1 -0.127 84.5 -99.3 -77.2 175.8 45.9 23.9 29.4 102 103 A A + 0 0 44 1,-0.2 4,-0.4 2,-0.0 3,-0.3 -0.761 58.7 161.8 -94.0 84.4 44.5 24.9 32.7 103 104 A T > + 0 0 16 -2,-1.4 4,-1.8 -5,-0.2 5,-0.3 0.609 43.6 87.3 -85.7 -16.1 43.4 21.4 33.4 104 105 A T H > S+ 0 0 117 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.894 85.5 54.7 -53.4 -46.2 42.9 21.4 37.2 105 106 A Y H > S+ 0 0 127 -3,-0.3 4,-2.3 1,-0.2 3,-0.2 0.950 114.7 34.0 -56.2 -60.9 39.3 22.6 37.1 106 107 A F H > S+ 0 0 11 -4,-0.4 4,-2.0 2,-0.2 -1,-0.2 0.707 113.0 60.0 -73.5 -17.5 37.7 20.0 34.8 107 108 A K H X S+ 0 0 87 -4,-1.8 4,-0.5 2,-0.2 -1,-0.2 0.863 110.1 45.6 -72.2 -33.9 40.0 17.2 36.1 108 109 A F H >X S+ 0 0 106 -4,-1.8 4,-1.3 -5,-0.3 3,-1.3 0.934 111.5 49.6 -70.7 -48.9 38.4 18.0 39.5 109 110 A R H 3X S+ 0 0 89 -4,-2.3 4,-1.3 1,-0.3 3,-0.4 0.879 107.0 57.8 -58.0 -38.2 34.8 18.2 38.1 110 111 A A H 3< S+ 0 0 39 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.695 105.4 49.8 -66.5 -21.1 35.5 14.8 36.4 111 112 A S H << S+ 0 0 85 -3,-1.3 -1,-0.2 -4,-0.5 -2,-0.2 0.719 116.7 39.8 -89.9 -22.9 36.3 13.3 39.8 112 113 A L H < S- 0 0 124 -4,-1.3 2,-0.3 -3,-0.4 -2,-0.2 0.484 129.1 -28.8-102.6 -5.9 33.1 14.6 41.5 113 114 A G S < S- 0 0 42 -4,-1.3 2,-1.3 -5,-0.2 3,-0.2 -0.901 93.4 -33.0-174.2-156.5 30.7 14.1 38.6 114 115 A D > + 0 0 95 -2,-0.3 4,-1.5 1,-0.2 -4,-0.1 -0.704 47.5 173.2 -92.2 86.1 30.0 13.9 34.9 115 116 A A H > S+ 0 0 2 -2,-1.3 4,-3.1 1,-0.2 5,-0.3 0.896 74.4 62.4 -60.3 -40.6 32.5 16.3 33.5 116 117 A E H > S+ 0 0 49 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.916 104.2 45.7 -52.7 -50.4 31.5 15.3 29.9 117 118 A S H > S+ 0 0 31 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.876 113.9 50.4 -62.2 -36.4 27.9 16.5 30.3 118 119 A E H X S+ 0 0 44 -4,-1.5 4,-2.3 2,-0.2 -2,-0.2 0.914 112.3 45.7 -66.4 -43.6 29.2 19.7 31.9 119 120 A I H X S+ 0 0 0 -4,-3.1 4,-2.3 1,-0.2 -2,-0.2 0.857 112.8 52.5 -66.4 -35.2 31.6 20.3 29.0 120 121 A Y H X S+ 0 0 31 -4,-2.6 4,-2.6 -5,-0.3 -2,-0.2 0.912 108.9 49.1 -65.7 -44.4 28.8 19.4 26.6 121 122 A E H X S+ 0 0 117 -4,-2.6 4,-2.5 2,-0.2 5,-0.2 0.913 110.9 50.4 -61.9 -45.1 26.5 22.0 28.3 122 123 A M H X S+ 0 0 36 -4,-2.3 4,-2.7 2,-0.2 5,-0.2 0.953 114.3 43.0 -57.6 -53.9 29.2 24.7 28.1 123 124 A M H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 5,-0.2 0.913 114.1 50.8 -59.8 -46.6 29.9 24.1 24.4 124 125 A R H X S+ 0 0 84 -4,-2.6 4,-2.6 1,-0.2 5,-0.4 0.915 113.5 45.3 -59.0 -45.4 26.3 23.8 23.5 125 126 A T H X>S+ 0 0 59 -4,-2.5 4,-2.8 -5,-0.2 5,-2.4 0.922 113.3 48.7 -66.1 -45.7 25.4 27.0 25.2 126 127 A E H <5S+ 0 0 20 -4,-2.7 12,-2.0 -5,-0.2 -1,-0.2 0.862 117.0 42.8 -65.1 -33.8 28.4 29.0 23.8 127 128 A V H <5S+ 0 0 8 -4,-2.4 -2,-0.2 10,-0.2 -1,-0.2 0.897 128.0 26.7 -78.1 -41.7 27.6 27.8 20.2 128 129 A T H <5S+ 0 0 37 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.760 137.2 15.9 -95.1 -27.5 23.8 28.2 20.3 129 130 A E T <5S- 0 0 136 -4,-2.8 2,-0.3 -5,-0.4 -3,-0.2 0.809 105.9 -85.6-112.8 -56.4 23.2 31.0 22.9 130 131 A G < - 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