==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 22-JUN-11 3SK5 . COMPND 2 MOLECULE: THERMONUCLEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR A.C.ROBINSON,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) . 7294.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 90 69.8 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 . 31 24.0 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 . 29 22.5 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 0 2 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 0 3 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 88 0, 0.0 2,-0.4 0, 0.0 64,-0.1 0.000 360.0 360.0 360.0 167.2 2.4 -3.6 -8.2 2 8 A H - 0 0 110 62,-0.4 62,-0.5 63,-0.1 2,-0.4 -0.970 360.0-128.0-136.4 141.2 3.2 -7.0 -6.8 3 9 A K E -A 63 0A 91 -2,-0.4 60,-0.2 60,-0.2 77,-0.1 -0.649 26.8-169.6 -82.0 137.8 4.2 -8.4 -3.5 4 10 A E E -A 62 0A 28 58,-2.8 58,-2.7 -2,-0.4 2,-0.0 -0.908 25.7-100.1-125.4 152.0 7.3 -10.7 -3.5 5 11 A P E +A 61 0A 107 0, 0.0 17,-0.5 0, 0.0 2,-0.3 -0.320 44.6 155.3 -73.2 151.5 8.6 -12.9 -0.7 6 12 A A E -A 60 0A 14 54,-1.5 54,-0.7 15,-0.1 2,-0.3 -0.952 28.7-135.5-155.7 169.7 11.5 -12.1 1.6 7 13 A T E -D 20 0B 82 13,-1.6 13,-3.1 -2,-0.3 2,-0.2 -0.967 29.8-103.4-128.1 150.8 12.6 -13.1 5.1 8 14 A L E +D 19 0B 53 -2,-0.3 11,-0.2 11,-0.2 3,-0.1 -0.480 34.5 171.3 -68.2 132.4 13.9 -10.9 7.9 9 15 A I E - 0 0 70 9,-2.9 2,-0.3 1,-0.3 10,-0.2 0.785 68.6 -26.3 -99.6 -51.7 17.6 -10.9 8.5 10 16 A K E -D 18 0B 142 8,-1.8 8,-2.9 0, 0.0 -1,-0.3 -0.963 54.5-118.4-163.6 134.6 17.8 -8.0 11.0 11 17 A A E +D 17 0B 20 -2,-0.3 6,-0.2 6,-0.2 3,-0.1 -0.438 32.1 174.8 -63.0 143.5 15.9 -4.9 12.1 12 18 A I - 0 0 85 4,-1.0 2,-0.2 1,-0.5 5,-0.2 0.587 50.1 -42.2-116.8 -70.1 18.1 -1.8 11.6 13 19 A D S S- 0 0 24 3,-2.0 -1,-0.5 33,-0.1 3,-0.4 -0.725 75.5 -60.7-149.4-160.6 16.1 1.4 12.3 14 20 A G S S+ 0 0 0 22,-0.3 77,-0.1 1,-0.2 23,-0.1 0.858 129.5 18.5 -64.0 -31.2 12.8 3.1 11.8 15 21 A D S S+ 0 0 4 21,-0.1 15,-2.7 20,-0.1 2,-0.3 0.260 116.3 64.2-129.8 19.4 13.0 3.1 8.0 16 22 A T E + E 0 29B 11 -3,-0.4 -3,-2.0 13,-0.2 -4,-1.0 -0.995 52.1 172.1-136.4 150.0 15.6 0.6 7.0 17 23 A V E -DE 11 28B 1 11,-1.9 11,-3.4 -2,-0.3 2,-0.6 -0.991 30.8-123.5-151.0 149.0 15.6 -3.2 7.5 18 24 A K E +DE 10 27B 72 -8,-2.9 -9,-2.9 -2,-0.3 -8,-1.8 -0.850 39.1 170.2-101.6 119.9 17.8 -6.0 6.3 19 25 A L E -DE 8 26B 0 7,-2.6 7,-2.6 -2,-0.6 2,-0.7 -0.911 38.3-121.3-125.2 154.8 16.0 -8.7 4.4 20 26 A M E +DE 7 25B 79 -13,-3.1 -13,-1.6 -2,-0.3 2,-0.4 -0.897 37.9 179.1 -93.4 118.5 16.9 -11.7 2.4 21 27 A Y E > - E 0 24B 13 3,-2.6 3,-1.9 -2,-0.7 -15,-0.1 -0.993 68.0 -7.3-126.4 129.7 15.4 -11.1 -1.1 22 28 A K T 3 S- 0 0 142 -17,-0.5 -1,-0.2 -2,-0.4 -16,-0.1 0.852 131.7 -58.5 49.5 37.2 15.8 -13.6 -4.0 23 29 A G T 3 S+ 0 0 48 1,-0.2 -1,-0.3 -3,-0.1 -3,-0.1 0.536 117.7 106.4 78.3 7.4 18.2 -15.4 -1.7 24 30 A Q E < S-E 21 0B 126 -3,-1.9 -3,-2.6 -5,-0.0 2,-0.2 -0.940 73.1-113.4-123.1 139.6 20.5 -12.5 -1.2 25 31 A P E +E 20 0B 80 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.496 44.4 167.8 -70.1 135.0 21.0 -10.2 1.8 26 32 A M E -E 19 0B 43 -7,-2.6 -7,-2.6 -2,-0.2 2,-0.6 -0.997 35.7-130.1-145.7 146.4 19.9 -6.6 1.1 27 33 A T E -E 18 0B 32 -2,-0.3 49,-2.5 47,-0.3 2,-0.4 -0.848 29.1-155.4 -92.2 129.0 19.2 -3.5 3.2 28 34 A F E -Ef 17 76B 0 -11,-3.4 -11,-1.9 -2,-0.6 2,-0.5 -0.863 7.5-155.7-102.8 136.2 15.9 -2.0 2.2 29 35 A R E -Ef 16 77B 22 47,-3.5 49,-1.3 -2,-0.4 2,-0.4 -0.952 30.3-116.6-106.2 130.7 15.0 1.6 2.7 30 36 A L E > - f 0 78B 0 -15,-2.7 3,-1.4 -2,-0.5 49,-0.2 -0.493 29.3-118.9 -76.8 125.7 11.2 2.1 3.0 31 37 A L T 3 S+ 0 0 9 47,-2.2 49,-0.1 -2,-0.4 -1,-0.1 -0.262 88.9 6.9 -61.2 143.7 9.7 4.2 0.2 32 38 A L T 3 S+ 0 0 3 69,-0.5 68,-1.8 1,-0.2 2,-0.3 0.369 103.7 110.5 69.4 3.7 7.9 7.5 1.1 33 39 A D E < -H 99 0C 0 -3,-1.4 2,-0.4 66,-0.2 66,-0.2 -0.793 41.7-174.7-108.6 149.0 9.0 7.5 4.8 34 40 A D E -H 98 0C 55 64,-1.4 64,-2.2 -2,-0.3 3,-0.1 -0.859 12.9-176.5-134.8 106.6 11.3 9.6 6.8 35 41 A T - 0 0 1 -2,-0.4 62,-0.2 62,-0.2 -20,-0.1 -0.691 36.7 -97.2 -89.7 155.6 11.7 8.4 10.4 36 42 A P - 0 0 17 0, 0.0 -22,-0.3 0, 0.0 -21,-0.1 -0.318 47.1 -99.6 -65.1 144.3 13.9 10.4 12.8 37 43 A E > - 0 0 92 1,-0.1 3,-2.5 -24,-0.1 6,-0.3 -0.276 37.1-103.8 -63.9 150.1 17.5 9.1 13.2 38 50 A F T 3 S+ 0 0 137 1,-0.3 5,-0.1 5,-0.2 -1,-0.1 0.850 123.9 53.9 -49.1 -32.5 18.0 6.9 16.3 39 51 A N T 3 S+ 0 0 143 4,-0.1 -1,-0.3 3,-0.1 2,-0.2 0.378 100.1 77.7 -83.4 4.0 19.8 9.9 18.0 40 52 A E S X S- 0 0 103 -3,-2.5 3,-2.2 1,-0.1 2,-0.0 -0.676 99.2 -73.3-107.3 167.2 16.8 12.3 17.4 41 53 A K T 3 S+ 0 0 164 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.1 -0.363 121.6 10.3 -63.7 139.9 13.5 12.6 19.2 42 54 A Y T 3> S+ 0 0 45 -4,-0.1 4,-2.6 -7,-0.1 -1,-0.3 0.357 98.4 113.6 63.9 1.1 11.1 9.7 18.4 43 55 A G H <> S+ 0 0 0 -3,-2.2 4,-2.6 -6,-0.3 5,-0.2 0.952 76.8 44.0 -60.1 -51.2 14.1 7.9 16.7 44 56 A P H > S+ 0 0 50 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.886 114.5 50.6 -63.2 -41.3 14.2 5.2 19.2 45 57 A E H > S+ 0 0 98 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.899 110.8 48.9 -63.3 -41.2 10.4 4.8 19.2 46 58 A A H X S+ 0 0 0 -4,-2.6 4,-2.4 2,-0.2 5,-0.2 0.930 112.3 48.1 -63.4 -43.4 10.4 4.6 15.4 47 59 A S H X S+ 0 0 16 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.928 113.2 49.0 -60.9 -44.3 13.2 2.0 15.4 48 60 A A H X S+ 0 0 54 -4,-2.4 4,-2.5 -5,-0.2 -1,-0.2 0.881 110.0 50.9 -62.9 -38.4 11.3 0.0 18.1 49 61 A F H X S+ 0 0 57 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.954 113.4 43.0 -68.0 -48.1 8.0 0.1 16.1 50 62 A T H X S+ 0 0 2 -4,-2.4 4,-2.8 2,-0.2 5,-0.3 0.918 113.3 53.9 -62.7 -45.3 9.5 -1.1 12.9 51 63 A K H X S+ 0 0 99 -4,-2.6 4,-3.0 -5,-0.2 5,-0.3 0.933 110.8 45.5 -53.8 -47.4 11.5 -3.8 14.8 52 64 A K H X S+ 0 0 143 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.947 112.5 51.9 -64.3 -43.2 8.4 -5.2 16.5 53 65 A M H X S+ 0 0 36 -4,-2.3 4,-0.7 1,-0.2 -2,-0.2 0.923 117.5 35.9 -62.3 -46.3 6.4 -5.1 13.2 54 66 A V H < S+ 0 0 3 -4,-2.8 3,-0.3 1,-0.2 -1,-0.2 0.873 116.8 51.3 -79.4 -36.1 9.0 -7.1 11.2 55 67 A E H < S+ 0 0 92 -4,-3.0 -1,-0.2 -5,-0.3 -2,-0.2 0.827 112.6 46.4 -68.1 -31.4 10.2 -9.4 14.0 56 68 A N H < S+ 0 0 98 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.632 89.8 108.4 -84.4 -15.8 6.6 -10.5 14.9 57 69 A A < - 0 0 19 -4,-0.7 3,-0.2 -3,-0.3 -49,-0.1 -0.410 53.8-160.3 -67.6 137.0 5.6 -11.1 11.3 58 70 A K S S+ 0 0 186 1,-0.3 2,-0.4 -2,-0.2 -1,-0.1 0.850 86.6 28.3 -75.8 -30.1 5.0 -14.6 10.0 59 71 A K - 0 0 115 -52,-0.1 24,-2.8 2,-0.0 2,-0.4 -0.979 67.8-166.9-139.6 119.5 5.4 -13.4 6.5 60 72 A I E -AB 6 82A 11 -54,-0.7 -54,-1.5 -2,-0.4 2,-0.3 -0.871 12.3-176.8 -98.9 143.1 7.4 -10.5 5.2 61 73 A E E -AB 5 81A 31 20,-2.0 20,-2.9 -2,-0.4 2,-0.4 -0.965 14.2-150.0-133.5 150.2 6.8 -9.2 1.6 62 74 A V E -AB 4 80A 0 -58,-2.7 -58,-2.8 -2,-0.3 2,-0.5 -0.947 7.5-165.5-117.1 146.4 8.5 -6.5 -0.4 63 75 A E E -AB 3 79A 13 16,-2.5 16,-2.9 -2,-0.4 -60,-0.2 -0.949 8.9-151.9-130.8 111.0 6.7 -4.6 -3.1 64 76 A F - 0 0 11 -62,-0.5 -62,-0.4 -2,-0.5 14,-0.2 -0.452 12.7-137.0 -78.0 153.6 8.7 -2.5 -5.6 65 77 A D - 0 0 5 12,-0.5 41,-0.2 3,-0.3 -1,-0.1 -0.110 35.3 -86.8 -93.8-161.3 7.2 0.5 -7.2 66 78 A K S S+ 0 0 169 39,-1.2 40,-0.2 -2,-0.1 3,-0.1 0.522 103.3 51.4 -88.3 -12.6 7.5 1.5 -10.9 67 79 A G S S- 0 0 31 38,-0.5 38,-0.1 1,-0.3 39,-0.0 0.074 104.6 -10.0-104.0-145.7 10.7 3.4 -10.7 68 80 A Q - 0 0 122 1,-0.1 -1,-0.3 -4,-0.1 -3,-0.3 -0.235 46.5-163.9 -63.9 134.6 14.2 2.9 -9.3 69 81 A R S S+ 0 0 105 1,-0.2 8,-2.2 -3,-0.1 2,-0.3 0.522 73.8 39.6 -97.8 -9.8 14.6 -0.2 -7.2 70 82 A T B S-G 76 0B 78 6,-0.3 6,-0.2 -42,-0.1 -1,-0.2 -0.993 74.1-138.8-136.7 142.5 17.9 0.7 -5.6 71 83 A D > - 0 0 23 4,-2.5 3,-1.9 -2,-0.3 -2,-0.1 -0.261 42.6 -85.3 -90.4-179.8 19.2 4.0 -4.3 72 84 A K T 3 S+ 0 0 177 1,-0.3 -1,-0.0 2,-0.1 -2,-0.0 0.627 128.9 53.7 -62.6 -11.2 22.7 5.5 -4.7 73 85 A Y T 3 S- 0 0 165 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.377 121.3-105.8-101.4 -1.1 23.8 3.6 -1.6 74 86 A G S < S+ 0 0 52 -3,-1.9 2,-0.3 1,-0.3 -47,-0.3 0.555 71.4 147.0 82.3 13.0 22.6 0.3 -3.0 75 87 A R - 0 0 69 -49,-0.1 -4,-2.5 -47,-0.1 -1,-0.3 -0.625 53.1-115.9 -76.8 137.2 19.6 0.1 -0.6 76 88 A G E -fG 28 70B 0 -49,-2.5 -47,-3.5 -2,-0.3 2,-0.6 -0.453 23.9-145.3 -65.8 144.5 16.5 -1.6 -2.1 77 89 A L E +f 29 0B 19 -8,-2.2 -12,-0.5 -49,-0.2 2,-0.3 -0.967 43.7 126.2-117.3 107.7 13.6 0.9 -2.3 78 90 A A E -f 30 0B 0 -49,-1.3 -47,-2.2 -2,-0.6 2,-0.5 -0.974 63.0 -99.9-150.4 171.1 10.3 -0.8 -1.6 79 91 A Y E -B 63 0A 0 -16,-2.9 -16,-2.5 -2,-0.3 2,-0.4 -0.853 42.1-149.8 -91.6 131.7 7.1 -1.0 0.3 80 92 A I E -B 62 0A 1 -2,-0.5 7,-2.8 -18,-0.2 8,-0.7 -0.911 9.4-162.1-111.0 130.7 7.5 -3.6 3.1 81 93 A Y E -BC 61 86A 15 -20,-2.9 -20,-2.0 -2,-0.4 2,-0.5 -0.912 8.9-163.0-114.6 143.4 4.6 -5.7 4.4 82 94 A A E > S-BC 60 85A 6 3,-2.8 3,-2.0 -2,-0.4 -22,-0.2 -0.976 84.2 -23.4-123.9 110.2 4.3 -7.6 7.7 83 95 A D T 3 S- 0 0 80 -24,-2.8 -1,-0.1 -2,-0.5 -23,-0.1 0.904 129.6 -49.4 48.4 46.3 1.5 -10.1 7.6 84 96 A G T 3 S+ 0 0 43 -25,-0.4 2,-0.5 1,-0.2 -1,-0.3 0.357 115.0 116.4 80.4 -2.6 -0.2 -8.1 4.9 85 97 A K E < -C 82 0A 151 -3,-2.0 -3,-2.8 4,-0.0 2,-0.6 -0.852 68.0-123.8-102.0 130.0 0.1 -4.7 6.8 86 98 A M E > -C 81 0A 11 -2,-0.5 4,-2.5 -5,-0.2 3,-0.3 -0.615 14.4-161.1 -79.3 118.6 2.3 -2.1 5.1 87 99 A V H > S+ 0 0 1 -7,-2.8 4,-2.4 -2,-0.6 5,-0.3 0.882 90.7 59.8 -61.8 -41.0 5.0 -0.9 7.5 88 100 A N H > S+ 0 0 0 -8,-0.7 4,-1.0 1,-0.2 -1,-0.2 0.871 111.8 39.3 -57.0 -38.5 5.5 2.2 5.4 89 101 A E H > S+ 0 0 65 -3,-0.3 4,-2.9 2,-0.2 -1,-0.2 0.880 112.3 55.4 -77.7 -44.4 1.9 3.2 6.0 90 102 A A H X S+ 0 0 23 -4,-2.5 4,-1.8 1,-0.2 6,-0.2 0.891 104.0 54.0 -57.5 -41.2 1.8 2.1 9.7 91 103 A L H <>S+ 0 0 0 -4,-2.4 5,-2.5 1,-0.2 6,-0.9 0.934 112.9 44.5 -60.4 -44.8 4.8 4.3 10.6 92 104 A V H ><5S+ 0 0 0 -4,-1.0 3,-2.0 -5,-0.3 -2,-0.2 0.930 110.0 53.9 -65.3 -43.8 3.1 7.3 9.2 93 105 A R H 3<5S+ 0 0 61 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.817 110.0 48.9 -62.6 -31.1 -0.3 6.5 10.7 94 106 A Q T 3<5S- 0 0 76 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.394 115.2-114.8 -88.9 5.1 1.4 6.3 14.1 95 107 A G T < 5S+ 0 0 0 -3,-2.0 32,-2.7 2,-0.2 -3,-0.2 0.789 86.7 114.9 64.8 32.0 3.2 9.7 13.7 96 108 A L S - 0 0 151 -2,-1.1 3,-1.8 3,-0.3 -36,-0.1 -0.812 37.8 -93.9-106.9 144.8 10.1 11.0 -6.4 104 116 A K T 3 S+ 0 0 201 -2,-0.4 -1,-0.1 1,-0.2 0, 0.0 -0.219 110.3 20.5 -60.7 140.6 8.2 10.6 -9.7 105 117 A G T 3 S+ 0 0 30 -38,-0.1 -39,-1.2 1,-0.1 -38,-0.5 0.073 116.4 68.1 86.4 -28.0 7.6 6.9 -10.6 106 118 A N S < S+ 0 0 10 -3,-1.8 -3,-0.3 -40,-0.2 -2,-0.1 -0.249 75.9 88.4-112.9 45.0 8.0 5.7 -7.0 107 119 A N > + 0 0 51 -5,-0.1 3,-1.9 1,-0.1 4,-0.4 0.077 36.7 126.8-132.9 28.6 4.9 7.3 -5.6 108 120 A T T 3 S+ 0 0 62 1,-0.3 3,-0.3 -3,-0.2 4,-0.2 0.881 84.4 38.7 -55.9 -40.7 2.2 4.7 -6.0 109 121 A H T 3> S+ 0 0 35 1,-0.2 4,-2.4 2,-0.1 -1,-0.3 0.225 84.0 110.9 -98.7 19.5 1.2 4.8 -2.3 110 122 A E H <> S+ 0 0 35 -3,-1.9 4,-2.8 1,-0.2 5,-0.2 0.933 78.5 44.8 -59.1 -49.2 1.7 8.5 -1.8 111 123 A Q H > S+ 0 0 129 -4,-0.4 4,-2.3 -3,-0.3 -1,-0.2 0.923 111.2 53.9 -68.6 -35.7 -2.0 9.4 -1.4 112 124 A L H > S+ 0 0 74 -4,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.941 113.1 44.3 -58.3 -48.7 -2.5 6.4 1.0 113 125 A L H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.881 110.4 53.1 -65.3 -41.2 0.4 7.6 3.2 114 126 A R H X S+ 0 0 92 -4,-2.8 4,-2.2 -5,-0.2 -2,-0.2 0.906 107.1 53.3 -64.4 -30.4 -0.7 11.3 3.1 115 127 A K H X S+ 0 0 131 -4,-2.3 4,-1.9 -5,-0.2 -2,-0.2 0.953 109.9 48.2 -69.2 -41.2 -4.1 10.3 4.3 116 128 A A H X S+ 0 0 1 -4,-1.9 4,-2.6 1,-0.2 -1,-0.2 0.889 109.8 52.4 -61.5 -40.6 -2.5 8.5 7.2 117 129 A E H X S+ 0 0 26 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.905 105.7 53.9 -62.1 -39.9 -0.3 11.5 8.0 118 130 A A H X S+ 0 0 51 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.908 111.0 46.6 -62.0 -39.9 -3.3 13.7 8.1 119 131 A Q H X S+ 0 0 59 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.930 111.6 49.8 -69.4 -44.1 -4.9 11.4 10.7 120 132 A A H X>S+ 0 0 0 -4,-2.6 5,-2.6 1,-0.2 4,-0.5 0.900 112.9 48.0 -59.0 -38.8 -1.8 11.1 12.8 121 133 A K H ><5S+ 0 0 104 -4,-2.6 3,-0.9 2,-0.2 -2,-0.2 0.915 109.1 52.2 -68.2 -40.4 -1.5 14.9 12.8 122 134 A K H 3<5S+ 0 0 156 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.856 112.1 47.5 -61.9 -35.0 -5.2 15.4 13.7 123 135 A E H 3<5S- 0 0 96 -4,-2.1 -1,-0.3 -5,-0.1 -2,-0.2 0.580 108.4-129.5 -83.1 -5.7 -4.6 13.0 16.6 124 136 A K T <<5 + 0 0 150 -3,-0.9 2,-0.5 -4,-0.5 -3,-0.2 0.918 43.5 179.0 56.2 45.5 -1.4 14.9 17.6 125 137 A L > < - 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