==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 06-DEC-12 4IAL . COMPND 2 MOLECULE: THERMONUCLEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR P.C.BELL-UPP,J.L.SCHLESSMAN,A.HEROUX,B.GARCIA-MORENO E. . 129 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7307.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 86 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 3.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 30 23.3 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 . 2 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 2.3 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 . 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 . 7 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 21.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.6 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 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 1 2 1 2 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 7 A L 0 0 80 0, 0.0 2,-0.4 0, 0.0 64,-0.1 0.000 360.0 360.0 360.0 166.0 2.3 -1.1 -7.9 2 8 A H - 0 0 112 62,-0.4 2,-0.5 63,-0.1 62,-0.5 -0.951 360.0-128.7-129.7 135.8 3.1 -4.6 -6.7 3 9 A K - 0 0 95 -2,-0.4 60,-0.2 60,-0.1 77,-0.1 -0.731 26.9-169.6 -80.4 131.3 4.0 -6.0 -3.3 4 10 A E E -A 62 0A 23 58,-3.2 58,-3.0 -2,-0.5 2,-0.0 -0.878 24.6-102.8-122.6 148.2 7.1 -8.1 -3.2 5 11 A P E +A 61 0A 106 0, 0.0 17,-0.4 0, 0.0 2,-0.3 -0.292 42.9 159.2 -67.5 147.2 8.4 -10.3 -0.4 6 12 A A E -A 60 0A 13 54,-1.5 54,-0.7 15,-0.1 2,-0.4 -0.952 27.2-135.9-156.9 165.1 11.3 -9.4 1.9 7 13 A T E -D 20 0B 83 13,-1.4 13,-3.0 -2,-0.3 2,-0.3 -0.957 28.9-106.5-126.4 141.2 12.6 -10.4 5.4 8 14 A L E +D 19 0B 52 -2,-0.4 11,-0.2 11,-0.2 3,-0.1 -0.532 35.9 168.7 -61.7 126.0 13.9 -8.1 8.2 9 15 A I E - 0 0 79 9,-2.6 2,-0.3 -2,-0.3 10,-0.2 0.775 69.0 -21.8 -93.0 -56.4 17.6 -8.1 8.7 10 16 A K E -D 18 0B 144 8,-1.9 8,-3.2 0, 0.0 -1,-0.2 -0.973 53.5-121.5-160.5 133.5 17.8 -5.1 11.1 11 17 A A E +D 17 0B 20 -2,-0.3 6,-0.2 6,-0.2 3,-0.1 -0.493 32.7 173.4 -64.4 138.7 15.9 -2.0 12.2 12 18 A I - 0 0 88 4,-1.3 2,-0.2 1,-0.5 5,-0.2 0.625 51.4 -40.3-112.0 -67.2 18.1 1.1 11.6 13 19 A D S S- 0 0 23 3,-1.8 -1,-0.5 33,-0.1 3,-0.3 -0.669 75.0 -62.3-149.0-163.6 16.1 4.3 12.2 14 20 A G S S+ 0 0 0 22,-0.3 77,-0.1 1,-0.2 23,-0.1 0.866 131.2 17.5 -63.9 -31.1 12.7 5.9 11.7 15 21 A D S S+ 0 0 4 21,-0.1 15,-2.4 20,-0.1 2,-0.3 0.198 116.6 68.3-129.4 9.1 12.8 5.8 8.0 16 22 A T E + E 0 29B 11 -3,-0.3 -3,-1.8 13,-0.2 -4,-1.3 -0.993 51.0 171.1-128.5 147.2 15.5 3.3 7.1 17 23 A V E -DE 11 28B 4 11,-1.9 11,-3.4 -2,-0.3 2,-0.6 -0.989 30.7-125.7-153.2 141.3 15.6 -0.5 7.5 18 24 A K E +DE 10 27B 67 -8,-3.2 -9,-2.6 -2,-0.3 -8,-1.9 -0.847 39.9 166.5 -94.3 121.1 17.8 -3.3 6.5 19 25 A L E -DE 8 26B 0 7,-2.8 7,-2.7 -2,-0.6 2,-0.6 -0.891 40.1-117.9-130.6 157.5 16.0 -6.0 4.6 20 26 A M E -DE 7 25B 75 -13,-3.0 -13,-1.4 -2,-0.3 2,-0.4 -0.910 36.9-178.9 -95.0 121.6 16.8 -9.0 2.5 21 27 A Y E > - E 0 24B 18 3,-2.9 3,-1.4 -2,-0.6 -15,-0.1 -0.995 68.5 -10.9-131.0 124.8 15.4 -8.4 -0.9 22 28 A K T 3 S- 0 0 153 -17,-0.4 -1,-0.1 -2,-0.4 -16,-0.1 0.868 131.8 -55.0 45.7 45.3 15.7 -11.0 -3.7 23 29 A G T 3 S+ 0 0 49 1,-0.2 -1,-0.2 -3,-0.1 -3,-0.1 0.536 119.0 105.3 76.5 13.5 18.2 -12.7 -1.5 24 30 A Q E < S-E 21 0B 127 -3,-1.4 -3,-2.9 2,-0.0 2,-0.2 -0.971 73.4-116.6-130.8 135.2 20.5 -9.7 -1.0 25 31 A P E +E 20 0B 77 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.494 43.6 170.0 -70.3 133.7 20.9 -7.4 2.0 26 32 A M E -E 19 0B 38 -7,-2.7 -7,-2.8 -2,-0.2 2,-0.5 -0.994 35.6-126.9-146.8 141.7 19.8 -3.9 1.2 27 33 A T E -E 18 0B 33 -2,-0.4 49,-2.7 47,-0.3 2,-0.4 -0.789 30.6-153.0 -85.9 131.7 19.1 -0.8 3.1 28 34 A F E -Ef 17 76B 1 -11,-3.4 -11,-1.9 -2,-0.5 2,-0.5 -0.902 6.4-156.0-106.0 133.8 15.7 0.5 2.3 29 35 A R E -Ef 16 77B 21 47,-3.4 49,-1.6 -2,-0.4 -13,-0.2 -0.955 27.4-117.8-102.6 127.4 14.7 4.2 2.5 30 36 A L E > - f 0 78B 5 -15,-2.4 3,-0.9 -2,-0.5 49,-0.2 -0.376 31.4-121.2 -68.9 124.9 11.0 4.8 3.0 31 37 A L T 3 S+ 0 0 12 47,-2.4 49,-0.1 1,-0.2 -1,-0.1 -0.461 83.2 7.5 -61.1 142.3 9.5 6.8 0.2 32 38 A L T 3 S+ 0 0 3 69,-0.4 68,-1.8 1,-0.2 2,-0.3 0.432 107.6 92.5 75.4 10.1 7.7 10.2 0.7 33 39 A V E < -H 99 0C 0 -3,-0.9 2,-0.4 66,-0.3 66,-0.2 -0.897 51.5-159.5-133.0 161.1 8.6 10.6 4.3 34 40 A D E -H 98 0C 52 64,-2.3 64,-2.1 -2,-0.3 3,-0.0 -0.898 9.4-169.9-139.5 114.3 11.2 12.2 6.6 35 41 A T - 0 0 1 -2,-0.4 62,-0.2 62,-0.2 -20,-0.1 -0.678 37.4 -98.7 -86.3 153.6 11.7 11.1 10.2 36 42 A P - 0 0 16 0, 0.0 -22,-0.3 0, 0.0 -21,-0.1 -0.373 45.9 -99.3 -63.7 153.8 13.9 13.1 12.4 37 43 A E > - 0 0 87 1,-0.1 3,-2.5 -24,-0.1 6,-0.3 -0.342 37.7-104.4 -63.2 154.2 17.5 11.8 12.9 38 50 A F T 3 S+ 0 0 132 1,-0.3 5,-0.1 5,-0.2 -1,-0.1 0.837 122.5 58.9 -53.9 -32.8 18.0 9.8 16.1 39 51 A N T 3 S+ 0 0 138 4,-0.2 -1,-0.3 2,-0.1 2,-0.3 0.232 98.7 75.5 -81.5 10.3 19.9 12.8 17.5 40 52 A E S X S- 0 0 98 -3,-2.5 3,-2.0 1,-0.1 2,-0.0 -0.814 99.6 -75.6-115.3 166.9 16.9 15.1 17.0 41 53 A K T 3 S+ 0 0 159 -2,-0.3 -2,-0.1 1,-0.3 -1,-0.1 -0.346 121.4 13.8 -59.9 134.5 13.6 15.5 18.9 42 54 A Y T 3> S+ 0 0 39 -4,-0.1 4,-2.4 -7,-0.1 -1,-0.3 0.246 98.0 111.7 72.6 -2.4 11.2 12.6 18.1 43 55 A G H <> S+ 0 0 0 -3,-2.0 4,-2.8 -6,-0.3 5,-0.3 0.952 77.9 42.6 -56.5 -55.6 14.1 10.7 16.5 44 56 A P H > S+ 0 0 52 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.902 114.7 51.6 -62.7 -38.7 14.3 8.1 19.1 45 57 A E H > S+ 0 0 97 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.894 111.8 47.5 -63.6 -38.6 10.4 7.8 19.1 46 58 A A H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 5,-0.3 0.936 111.6 49.6 -66.9 -48.6 10.4 7.4 15.3 47 59 A S H X S+ 0 0 15 -4,-2.8 4,-2.6 1,-0.2 5,-0.2 0.940 113.3 47.4 -53.5 -48.4 13.2 4.8 15.4 48 60 A A H X S+ 0 0 53 -4,-2.5 4,-2.4 -5,-0.3 5,-0.2 0.922 109.6 52.5 -65.5 -35.0 11.3 2.9 18.0 49 61 A F H X S+ 0 0 60 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.964 114.2 41.6 -63.7 -48.3 8.0 3.0 16.2 50 62 A T H X S+ 0 0 5 -4,-2.6 4,-3.0 1,-0.2 5,-0.3 0.935 113.8 53.5 -63.1 -45.7 9.5 1.6 12.9 51 63 A K H X S+ 0 0 97 -4,-2.6 4,-2.7 -5,-0.3 5,-0.2 0.908 111.5 44.6 -54.0 -47.7 11.6 -1.0 14.8 52 64 A K H X S+ 0 0 135 -4,-2.4 4,-2.5 -5,-0.2 -1,-0.2 0.941 113.5 52.0 -67.1 -40.6 8.5 -2.3 16.7 53 65 A M H X S+ 0 0 34 -4,-2.5 4,-0.7 -5,-0.2 -2,-0.2 0.959 117.9 34.8 -64.2 -44.9 6.4 -2.3 13.5 54 66 A V H < S+ 0 0 4 -4,-3.0 3,-0.4 1,-0.2 -1,-0.2 0.890 117.3 53.0 -79.5 -33.9 9.0 -4.3 11.4 55 67 A E H < S+ 0 0 97 -4,-2.7 -1,-0.2 -5,-0.3 -2,-0.2 0.854 111.6 46.1 -72.4 -36.8 10.2 -6.5 14.3 56 68 A N H < S+ 0 0 102 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.625 89.9 109.5 -74.1 -14.5 6.6 -7.6 15.2 57 69 A A < - 0 0 19 -4,-0.7 3,-0.2 -3,-0.4 -49,-0.1 -0.406 51.6-163.7 -70.3 137.6 5.6 -8.3 11.6 58 70 A K S S+ 0 0 193 1,-0.3 2,-0.4 -2,-0.2 -1,-0.2 0.847 86.6 30.6 -74.1 -36.8 5.0 -11.8 10.4 59 71 A K - 0 0 116 -52,-0.1 24,-2.9 -3,-0.1 2,-0.4 -0.983 66.9-169.7-131.4 120.9 5.2 -10.6 6.8 60 72 A I E -AB 6 82A 9 -54,-0.7 -54,-1.5 -2,-0.4 2,-0.3 -0.914 12.7-179.3-105.3 138.4 7.2 -7.7 5.4 61 73 A E E -AB 5 81A 30 20,-1.9 20,-2.5 -2,-0.4 2,-0.4 -0.976 13.7-149.9-133.2 147.7 6.6 -6.6 1.9 62 74 A V E -AB 4 80A 0 -58,-3.0 -58,-3.2 -2,-0.3 2,-0.4 -0.924 5.3-165.6-116.6 153.3 8.1 -3.9 -0.3 63 75 A E E - B 0 79A 11 16,-2.2 16,-2.6 -2,-0.4 2,-0.2 -0.963 8.8-153.3-136.8 113.3 6.5 -1.9 -3.1 64 76 A F - 0 0 9 -62,-0.5 -62,-0.4 -2,-0.4 14,-0.2 -0.528 15.7-133.4 -82.1 157.9 8.6 0.1 -5.5 65 77 A D - 0 0 6 12,-0.5 41,-0.1 3,-0.3 -1,-0.1 -0.079 36.1 -86.6 -96.3-162.3 7.0 3.1 -7.2 66 78 A K S S+ 0 0 163 39,-0.8 40,-0.2 -2,-0.1 3,-0.1 0.560 104.8 48.5 -88.7 -13.8 7.2 3.9 -10.9 67 79 A G S S- 0 0 33 38,-0.3 38,-0.1 1,-0.3 39,-0.1 0.303 105.5 -3.8-103.9-141.8 10.5 5.8 -10.8 68 80 A Q - 0 0 112 1,-0.1 -1,-0.3 -4,-0.0 -3,-0.3 -0.406 48.8-169.0 -59.1 127.8 13.9 5.4 -9.3 69 81 A R S S+ 0 0 105 1,-0.1 8,-2.0 -3,-0.1 2,-0.3 0.453 73.5 35.1 -91.3 -17.9 14.1 2.3 -7.2 70 82 A T B S-G 76 0B 78 6,-0.3 6,-0.2 -42,-0.1 -1,-0.1 -0.973 77.1-140.1-133.3 144.9 17.5 3.0 -5.6 71 83 A D > - 0 0 23 4,-1.8 3,-2.2 -2,-0.3 -2,-0.0 -0.300 41.9 -81.3 -95.6-177.2 18.9 6.4 -4.5 72 84 A K T 3 S+ 0 0 175 1,-0.3 -1,-0.0 2,-0.1 0, 0.0 0.661 130.5 52.6 -62.0 -18.0 22.4 7.9 -4.8 73 85 A Y T 3 S- 0 0 161 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.287 119.6-108.3 -94.4 -0.4 23.4 6.0 -1.7 74 86 A G S < S+ 0 0 48 -3,-2.2 2,-0.3 1,-0.3 -47,-0.3 0.610 70.1 145.2 82.7 12.1 22.2 2.7 -3.0 75 87 A R - 0 0 65 -49,-0.1 -4,-1.8 -47,-0.1 -1,-0.3 -0.651 54.2-115.1 -80.8 138.6 19.2 2.5 -0.7 76 88 A G E -fG 28 70B 0 -49,-2.7 -47,-3.4 -2,-0.3 2,-0.6 -0.499 24.2-141.5 -67.3 136.4 16.1 0.9 -2.1 77 89 A L E +f 29 0B 19 -8,-2.0 -12,-0.5 -49,-0.2 2,-0.3 -0.902 43.5 135.6-103.0 112.1 13.2 3.4 -2.3 78 90 A A E -f 30 0B 0 -49,-1.6 -47,-2.4 -2,-0.6 2,-0.5 -0.939 61.3-110.5-151.7 162.0 9.9 1.7 -1.4 79 91 A Y E -B 63 0A 0 -16,-2.6 -16,-2.2 -2,-0.3 2,-0.4 -0.904 44.5-152.9 -88.9 127.6 6.6 1.7 0.5 80 92 A I E -B 62 0A 1 -2,-0.5 7,-2.6 -18,-0.2 8,-0.7 -0.905 6.9-157.7-115.8 131.5 7.2 -1.0 3.2 81 93 A Y E -BC 61 86A 16 -20,-2.5 -20,-1.9 -2,-0.4 2,-0.5 -0.917 7.5-161.4-113.6 131.1 4.3 -3.0 4.6 82 94 A A E > S-BC 60 85A 7 3,-3.0 3,-1.9 -2,-0.4 -22,-0.2 -0.970 85.0 -24.8-113.6 114.9 4.2 -4.8 7.9 83 95 A D T 3 S- 0 0 78 -24,-2.9 -1,-0.1 -2,-0.5 -23,-0.1 0.905 131.3 -46.5 39.1 49.4 1.4 -7.4 8.0 84 96 A G T 3 S+ 0 0 48 -25,-0.4 2,-0.5 1,-0.2 -1,-0.3 0.357 116.3 114.5 86.5 -6.0 -0.4 -5.4 5.3 85 97 A K E < -C 82 0A 153 -3,-1.9 -3,-3.0 4,-0.0 2,-0.5 -0.873 67.7-124.0-100.7 131.9 0.1 -2.0 7.0 86 98 A M E > -C 81 0A 7 -2,-0.5 4,-2.1 -5,-0.2 -5,-0.3 -0.560 12.9-159.9 -78.9 124.4 2.2 0.6 5.4 87 99 A V H > S+ 0 0 1 -7,-2.6 4,-2.7 -2,-0.5 5,-0.3 0.925 91.7 59.2 -66.5 -41.1 5.0 1.8 7.7 88 100 A N H > S+ 0 0 0 -8,-0.7 4,-1.7 1,-0.2 -1,-0.2 0.925 111.2 39.3 -55.9 -49.7 5.4 5.0 5.7 89 101 A E H > S+ 0 0 67 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.879 112.2 57.1 -66.5 -40.4 1.7 6.0 6.3 90 102 A A H X S+ 0 0 22 -4,-2.1 4,-1.6 1,-0.2 -2,-0.2 0.899 106.3 50.0 -64.5 -42.1 1.7 4.8 9.9 91 103 A L H <>S+ 0 0 0 -4,-2.7 5,-2.6 2,-0.2 6,-0.8 0.941 113.9 44.6 -52.2 -53.7 4.7 7.1 10.7 92 104 A V H ><5S+ 0 0 0 -4,-1.7 3,-2.4 -5,-0.3 -2,-0.2 0.945 108.7 56.0 -63.2 -42.5 3.0 10.1 9.2 93 105 A R H 3<5S+ 0 0 73 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.819 109.7 47.7 -62.1 -32.1 -0.3 9.4 10.8 94 106 A Q T 3<5S- 0 0 75 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.349 114.8-115.3 -90.2 6.9 1.3 9.4 14.2 95 107 A G T < 5S+ 0 0 0 -3,-2.4 32,-2.3 2,-0.2 -3,-0.2 0.833 85.8 116.6 64.6 28.6 3.3 12.6 13.6 96 108 A L S - 0 0 156 -2,-1.0 3,-1.8 3,-0.4 -3,-0.0 -0.811 37.0 -95.8-107.4 139.6 9.8 13.7 -6.5 104 116 A K T 3 S+ 0 0 198 -2,-0.4 -1,-0.1 1,-0.2 0, 0.0 -0.194 109.5 20.4 -48.8 142.0 7.9 13.5 -9.8 105 117 A G T 3 S+ 0 0 31 -38,-0.1 -39,-0.8 1,-0.1 -38,-0.3 0.088 115.2 67.4 86.6 -30.5 7.3 9.8 -10.8 106 118 A N S < S+ 0 0 13 -3,-1.8 -3,-0.4 -40,-0.2 -2,-0.1 -0.343 75.0 95.0-115.4 53.5 7.8 8.3 -7.4 107 119 A N > + 0 0 55 -5,-0.1 3,-1.6 1,-0.1 4,-0.3 0.079 32.9 127.1-138.3 23.7 4.7 9.9 -5.8 108 120 A T T 3 S+ 0 0 61 1,-0.3 3,-0.4 -3,-0.2 4,-0.2 0.836 82.2 38.8 -52.7 -45.3 1.9 7.3 -6.1 109 121 A E T 3> S+ 0 0 49 1,-0.2 4,-2.4 2,-0.1 -1,-0.3 0.212 82.1 111.2 -97.9 15.2 1.0 7.3 -2.3 110 122 A E H <> S+ 0 0 47 -3,-1.6 4,-3.2 1,-0.2 5,-0.3 0.907 77.8 47.5 -52.1 -46.9 1.4 11.1 -1.9 111 123 A Q H > S+ 0 0 169 -3,-0.4 4,-1.7 -4,-0.3 -1,-0.2 0.932 111.8 50.4 -67.5 -43.9 -2.4 11.8 -1.4 112 124 A L H > S+ 0 0 62 -4,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.920 114.7 44.6 -58.3 -48.1 -2.7 8.9 1.1 113 125 A L H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.899 111.0 50.5 -71.2 -38.4 0.2 10.2 3.1 114 126 A R H X S+ 0 0 106 -4,-3.2 4,-2.3 1,-0.2 -1,-0.2 0.850 107.9 55.4 -64.7 -30.4 -0.7 13.9 3.1 115 127 A K H X S+ 0 0 149 -4,-1.7 4,-1.8 -5,-0.3 -1,-0.2 0.936 107.8 48.7 -66.0 -44.0 -4.1 12.9 4.3 116 128 A A H X S+ 0 0 7 -4,-1.7 4,-2.6 1,-0.2 -2,-0.2 0.897 110.4 51.6 -60.2 -41.9 -2.4 11.1 7.2 117 129 A E H X S+ 0 0 22 -4,-2.4 4,-2.9 2,-0.2 5,-0.2 0.922 105.0 54.9 -67.7 -37.4 -0.3 14.2 8.0 118 130 A A H X S+ 0 0 40 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.920 111.3 45.8 -61.5 -38.8 -3.3 16.5 8.0 119 131 A Q H X S+ 0 0 72 -4,-1.8 4,-2.0 2,-0.2 -1,-0.2 0.919 110.8 51.9 -67.6 -46.5 -4.9 14.2 10.6 120 132 A A H <>S+ 0 0 0 -4,-2.6 5,-2.5 1,-0.2 4,-0.3 0.909 112.4 47.3 -59.4 -39.9 -1.7 14.0 12.7 121 133 A K H ><5S+ 0 0 90 -4,-2.9 3,-1.5 2,-0.2 -1,-0.2 0.906 106.6 55.5 -64.4 -43.8 -1.5 17.8 12.7 122 134 A K H 3<5S+ 0 0 149 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.881 111.7 45.1 -58.7 -36.2 -5.1 18.2 13.6 123 135 A E T 3<5S- 0 0 85 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.484 107.7-129.3 -82.2 -5.0 -4.3 16.0 16.6 124 136 A K T < 5 - 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