==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-MAY-12 4F7X . COMPND 2 MOLECULE: THERMONUCLEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR J.A.CARO,I.CLARK,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) . 7406.0 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 . 32 24.8 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 . 13 10.1 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 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 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 77 0, 0.0 2,-0.4 0, 0.0 64,-0.1 0.000 360.0 360.0 360.0 161.3 2.4 -0.1 -8.3 2 8 A H - 0 0 114 62,-0.4 62,-0.5 63,-0.1 2,-0.2 -0.997 360.0-118.6-137.0 147.5 2.9 -3.7 -7.0 3 9 A K - 0 0 87 -2,-0.4 60,-0.2 60,-0.2 77,-0.1 -0.494 27.8-167.8 -80.5 137.0 4.2 -5.3 -3.9 4 10 A E E -A 62 0A 21 58,-2.7 58,-2.8 -2,-0.2 2,-0.0 -0.949 28.0 -96.6-120.5 154.5 7.3 -7.5 -4.1 5 11 A P E +A 61 0A 104 0, 0.0 17,-0.5 0, 0.0 2,-0.3 -0.280 42.8 166.6 -70.0 147.1 8.7 -9.9 -1.5 6 12 A A E -A 60 0A 9 54,-1.3 54,-0.7 15,-0.1 2,-0.5 -0.968 25.5-139.6-150.5 154.8 11.5 -8.9 1.0 7 13 A T E -D 20 0B 96 13,-1.8 13,-3.2 -2,-0.3 52,-0.1 -0.981 28.8-112.0-118.5 127.7 12.8 -10.5 4.1 8 14 A L E +D 19 0B 50 -2,-0.5 11,-0.3 11,-0.2 3,-0.1 -0.306 37.1 168.3 -58.6 132.5 13.7 -8.4 7.1 9 15 A I E - 0 0 74 9,-2.8 2,-0.3 1,-0.2 10,-0.2 0.788 68.0 -25.9-103.4 -50.0 17.4 -8.4 8.0 10 16 A K E -D 18 0B 134 8,-1.9 8,-3.4 44,-0.0 -1,-0.2 -0.912 51.5-124.0-163.0 136.3 17.4 -5.5 10.5 11 17 A A E +D 17 0B 15 -2,-0.3 6,-0.2 6,-0.2 3,-0.1 -0.578 29.6 179.5 -74.0 140.4 15.5 -2.5 11.5 12 18 A I E - 0 0 86 4,-1.8 2,-0.2 1,-0.5 5,-0.2 0.751 51.6 -36.6-110.5 -63.0 17.8 0.5 11.4 13 19 A D E > S-D 16 0B 20 3,-1.8 3,-0.5 33,-0.1 -1,-0.5 -0.699 80.7 -58.7-148.2-162.6 15.9 3.6 12.4 14 20 A G T 3 S+ 0 0 0 22,-0.4 23,-0.1 1,-0.2 77,-0.1 0.840 132.2 16.9 -54.6 -35.9 12.5 5.3 11.9 15 21 A D T 3 S+ 0 0 3 21,-0.1 15,-2.7 20,-0.1 2,-0.4 0.245 113.2 72.9-129.8 13.9 12.7 5.4 8.1 16 22 A T E < +DE 13 29B 11 -3,-0.5 -4,-1.8 13,-0.2 -3,-1.8 -0.998 48.5 173.9-131.5 137.7 15.4 2.9 7.1 17 23 A V E -DE 11 28B 8 11,-2.0 11,-3.5 -2,-0.4 2,-0.5 -0.997 25.6-135.8-137.8 139.0 15.2 -0.9 7.2 18 24 A K E +DE 10 27B 81 -8,-3.4 -9,-2.8 -2,-0.3 -8,-1.9 -0.817 38.0 162.9 -95.0 129.7 17.7 -3.5 5.9 19 25 A A E -DE 8 26B 2 7,-3.1 7,-2.3 -2,-0.5 2,-0.6 -0.996 43.7-108.2-146.9 152.9 16.0 -6.3 4.0 20 26 A M E -DE 7 25B 75 -13,-3.2 -13,-1.8 -2,-0.3 2,-0.4 -0.744 39.4-179.3 -81.4 121.5 16.8 -9.1 1.6 21 27 A Y E > S- E 0 24B 23 3,-3.0 3,-1.9 -2,-0.6 -15,-0.1 -0.987 70.2 -12.9-131.3 125.6 15.4 -8.2 -1.8 22 28 A K T 3 S- 0 0 160 -17,-0.5 -1,-0.2 -2,-0.4 -16,-0.1 0.895 131.1 -56.1 47.3 36.3 15.7 -10.6 -4.8 23 29 A G T 3 S+ 0 0 49 1,-0.2 -1,-0.3 -3,-0.1 -3,-0.1 0.597 119.2 100.0 79.8 5.2 18.2 -12.4 -2.6 24 30 A Q E < S-E 21 0B 130 -3,-1.9 -3,-3.0 -5,-0.1 2,-0.2 -0.987 74.8-112.1-120.5 145.4 20.6 -9.5 -1.9 25 31 A P E +E 20 0B 70 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.478 42.5 169.2 -68.8 140.0 20.8 -7.3 1.2 26 32 A M E -E 19 0B 40 -7,-2.3 -7,-3.1 -2,-0.2 2,-0.6 -0.995 35.1-125.1-150.3 152.8 19.7 -3.8 0.7 27 33 A T E -E 18 0B 47 -2,-0.3 49,-2.5 47,-0.3 2,-0.4 -0.884 28.5-153.8 -94.0 121.3 19.0 -0.8 2.9 28 34 A F E -Ef 17 76B 8 -11,-3.5 -11,-2.0 -2,-0.6 2,-0.5 -0.838 5.9-160.0 -98.0 131.2 15.6 0.6 2.2 29 35 A R E -Ef 16 77B 21 47,-3.4 49,-1.5 -2,-0.4 -13,-0.2 -0.957 30.8-115.9-107.0 126.8 14.8 4.2 2.8 30 36 A L E > - f 0 78B 2 -15,-2.7 3,-1.0 -2,-0.5 49,-0.2 -0.412 30.6-119.0 -70.0 129.2 11.0 4.8 3.1 31 37 A L T 3 S+ 0 0 10 47,-2.3 49,-0.1 -2,-0.2 -1,-0.1 -0.340 84.5 8.4 -61.1 144.9 9.5 7.0 0.4 32 38 A L T 3 S+ 0 0 2 69,-0.5 68,-1.7 1,-0.1 2,-0.3 0.478 108.6 90.4 71.7 11.3 7.7 10.3 1.1 33 39 A V E < -H 99 0C 0 -3,-1.0 2,-0.3 66,-0.3 66,-0.2 -0.888 51.1-161.0-134.8 163.7 8.6 10.5 4.8 34 40 A D E -H 98 0C 53 64,-1.6 64,-2.2 -2,-0.3 3,-0.1 -0.909 10.0-168.3-144.5 112.9 11.2 11.8 7.2 35 41 A T - 0 0 2 -2,-0.3 62,-0.2 62,-0.2 8,-0.1 -0.651 38.5 -94.8 -86.3 157.8 11.5 10.5 10.8 36 42 A P - 0 0 17 0, 0.0 -22,-0.4 0, 0.0 -21,-0.1 -0.344 47.0 -99.4 -66.2 153.0 13.7 12.4 13.2 37 43 A E > - 0 0 93 1,-0.1 3,-2.4 -24,-0.1 6,-0.2 -0.372 38.7-104.9 -68.8 157.2 17.3 11.1 13.5 38 50 A F T 3 S+ 0 0 129 1,-0.3 5,-0.1 5,-0.2 -1,-0.1 0.821 121.8 56.1 -56.4 -27.7 17.8 8.8 16.6 39 51 A N T 3 S+ 0 0 136 4,-0.1 -1,-0.3 2,-0.1 2,-0.2 0.431 99.7 77.4 -84.8 0.4 19.6 11.6 18.4 40 52 A E S X S- 0 0 95 -3,-2.4 3,-2.3 1,-0.1 2,-0.1 -0.615 99.5 -72.6-106.6 163.6 16.7 14.0 17.9 41 53 A K T 3 S+ 0 0 160 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.1 -0.382 121.7 10.5 -58.8 135.0 13.4 14.3 19.7 42 54 A Y T 3> S+ 0 0 38 -2,-0.1 4,-2.7 -4,-0.1 -1,-0.3 0.372 98.1 113.0 69.9 1.2 11.0 11.5 18.8 43 55 A G H <> S+ 0 0 0 -3,-2.3 4,-2.8 -6,-0.2 -5,-0.2 0.955 78.0 42.6 -63.6 -52.0 13.9 9.7 17.1 44 56 A P H > S+ 0 0 49 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.923 115.4 52.1 -62.9 -36.0 14.0 6.8 19.5 45 57 A E H > S+ 0 0 98 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.909 110.9 46.0 -65.1 -46.2 10.2 6.6 19.4 46 58 A A H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 5,-0.3 0.936 112.9 51.3 -63.1 -39.8 10.2 6.5 15.5 47 59 A S H X S+ 0 0 16 -4,-2.8 4,-2.5 1,-0.2 -2,-0.2 0.930 111.9 45.8 -62.9 -45.9 12.9 3.9 15.6 48 60 A A H X S+ 0 0 58 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.850 110.9 53.3 -67.2 -35.7 11.0 1.7 18.0 49 61 A F H X S+ 0 0 61 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.949 113.2 41.2 -65.0 -49.8 7.8 2.1 16.1 50 62 A T H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 5,-0.3 0.927 114.3 54.3 -65.1 -43.1 9.2 0.9 12.8 51 63 A K H X S+ 0 0 95 -4,-2.5 4,-2.6 -5,-0.3 5,-0.3 0.929 110.3 45.1 -56.8 -52.4 11.2 -1.8 14.5 52 64 A K H X S+ 0 0 143 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.919 113.3 52.1 -56.1 -43.6 8.1 -3.3 16.2 53 65 A M H X S+ 0 0 34 -4,-2.1 4,-0.7 -5,-0.2 -2,-0.2 0.940 117.1 34.7 -62.9 -47.9 6.2 -3.1 13.0 54 66 A V H < S+ 0 0 6 -4,-2.6 3,-0.2 1,-0.2 -1,-0.2 0.843 118.7 51.1 -78.8 -32.3 8.6 -4.9 10.8 55 67 A E H < S+ 0 0 95 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.2 0.761 111.8 47.1 -75.2 -28.3 9.9 -7.4 13.4 56 68 A N H < S+ 0 0 114 -4,-1.9 -1,-0.2 -5,-0.3 -2,-0.2 0.645 90.3 102.9 -89.1 -12.1 6.4 -8.5 14.4 57 69 A A < - 0 0 19 -4,-0.7 3,-0.1 -3,-0.2 -4,-0.0 -0.454 67.0-142.8 -77.1 141.3 5.1 -9.0 10.9 58 70 A K S S+ 0 0 194 1,-0.3 2,-0.3 -2,-0.2 -1,-0.1 0.852 90.0 9.0 -63.3 -40.0 4.7 -12.5 9.4 59 71 A K - 0 0 113 -52,-0.1 24,-2.9 2,-0.0 2,-0.3 -1.000 62.8-155.5-140.7 153.6 5.9 -10.9 6.1 60 72 A I E -AB 6 82A 16 -54,-0.7 -54,-1.3 -2,-0.3 2,-0.3 -0.864 13.2-170.8-116.5 153.8 7.2 -7.7 4.8 61 73 A E E -AB 5 81A 32 20,-1.9 20,-2.9 -2,-0.3 2,-0.4 -0.978 11.3-145.3-137.2 154.3 6.9 -6.4 1.2 62 74 A V E -AB 4 80A 3 -58,-2.8 -58,-2.7 -2,-0.3 2,-0.5 -0.934 8.3-164.9-121.3 148.4 8.4 -3.5 -0.7 63 75 A E E - B 0 79A 10 16,-2.2 16,-2.8 -2,-0.4 -60,-0.2 -0.971 9.0-152.2-134.7 114.2 6.7 -1.5 -3.4 64 76 A F - 0 0 9 -62,-0.5 -62,-0.4 -2,-0.5 14,-0.2 -0.477 14.0-131.1 -81.4 158.6 8.7 0.7 -5.7 65 77 A D - 0 0 5 12,-0.4 41,-0.1 3,-0.3 -1,-0.1 -0.121 33.2 -90.7 -93.6-164.7 7.3 3.8 -7.3 66 78 A K S S+ 0 0 169 39,-0.2 40,-0.2 -2,-0.1 3,-0.1 0.547 104.9 42.0 -85.3 -13.9 7.4 4.8 -11.0 67 79 A G S S+ 0 0 33 1,-0.3 39,-0.1 38,-0.0 38,-0.1 0.143 108.2 5.1-108.7-136.2 10.6 6.9 -10.8 68 80 A Q - 0 0 121 1,-0.1 -3,-0.3 -4,-0.1 -1,-0.3 -0.235 47.7-172.1 -54.8 127.9 14.0 6.4 -9.0 69 81 A R S S+ 0 0 113 1,-0.2 8,-2.4 -3,-0.1 2,-0.4 0.595 73.4 35.1 -95.3 -16.1 14.4 3.0 -7.2 70 82 A T B S-G 76 0B 70 6,-0.3 6,-0.2 -42,-0.1 -1,-0.2 -0.988 75.1-136.5-135.5 147.1 17.6 3.9 -5.6 71 83 A D > - 0 0 24 4,-2.4 3,-2.0 -2,-0.4 -2,-0.0 -0.329 41.9 -87.2 -89.8-178.6 19.0 7.1 -4.1 72 84 A K T 3 S+ 0 0 180 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.581 127.6 54.6 -64.5 -14.9 22.5 8.6 -4.4 73 85 A Y T 3 S- 0 0 166 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.413 120.1-106.5 -96.3 1.7 23.6 6.5 -1.4 74 86 A G S < S+ 0 0 51 -3,-2.0 -47,-0.3 1,-0.3 2,-0.3 0.565 72.5 143.3 83.2 7.7 22.5 3.2 -3.0 75 87 A R - 0 0 67 -49,-0.1 -4,-2.4 1,-0.1 -1,-0.3 -0.634 55.0-115.2 -79.5 140.7 19.5 2.9 -0.7 76 88 A G E -fG 28 70B 0 -49,-2.5 -47,-3.4 -2,-0.3 2,-0.6 -0.488 23.1-143.3 -69.2 140.8 16.3 1.4 -2.1 77 89 A L E +f 29 0B 21 -8,-2.4 -12,-0.4 -49,-0.2 2,-0.3 -0.967 43.5 131.0-110.8 111.9 13.4 3.9 -2.2 78 90 A A E -f 30 0B 2 -49,-1.5 -47,-2.3 -2,-0.6 2,-0.5 -0.984 60.8-105.6-150.6 165.9 10.1 2.1 -1.5 79 91 A Y E -B 63 0A 0 -16,-2.8 -16,-2.2 -2,-0.3 2,-0.4 -0.883 42.5-148.9 -90.0 131.7 6.9 1.8 0.3 80 92 A A E -B 62 0A 11 -2,-0.5 7,-2.9 -18,-0.2 8,-0.7 -0.872 9.5-160.9-108.4 141.9 7.2 -0.9 2.9 81 93 A Y E -BC 61 86A 16 -20,-2.9 -20,-1.9 -2,-0.4 2,-0.6 -0.959 9.3-160.7-124.5 134.5 4.4 -3.1 4.1 82 94 A A E > S-BC 60 85A 9 3,-2.7 3,-2.1 -2,-0.4 -22,-0.2 -0.966 86.2 -25.3-114.9 110.9 4.1 -5.2 7.2 83 95 A D T 3 S- 0 0 87 -24,-2.9 -1,-0.2 -2,-0.6 -23,-0.1 0.889 129.6 -47.8 42.8 50.6 1.4 -7.8 6.8 84 96 A G T 3 S+ 0 0 46 -25,-0.2 2,-0.6 1,-0.2 -1,-0.3 0.282 115.3 115.1 87.2 -10.2 -0.3 -5.6 4.2 85 97 A K E < -C 82 0A 138 -3,-2.1 -3,-2.7 1,-0.0 2,-0.3 -0.822 69.0-122.3 -96.9 124.2 -0.1 -2.4 6.3 86 98 A M E > -C 81 0A 7 -2,-0.6 4,-2.2 -5,-0.2 -5,-0.3 -0.426 14.7-160.5 -66.8 123.8 2.1 0.4 5.0 87 99 A V H > S+ 0 0 2 -7,-2.9 4,-2.6 -2,-0.3 5,-0.3 0.912 91.6 57.3 -65.3 -43.5 4.8 1.5 7.4 88 100 A N H > S+ 0 0 0 -8,-0.7 4,-1.7 1,-0.2 -1,-0.2 0.944 111.4 42.1 -54.7 -50.8 5.3 4.8 5.7 89 101 A E H > S+ 0 0 65 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.919 112.7 53.7 -58.7 -45.2 1.6 5.7 6.3 90 102 A A H X S+ 0 0 20 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.884 106.4 51.6 -63.5 -43.0 1.6 4.4 9.8 91 103 A L H <>S+ 0 0 0 -4,-2.6 5,-2.6 2,-0.2 6,-0.8 0.955 113.7 44.5 -57.6 -46.7 4.6 6.5 10.9 92 104 A V H ><5S+ 0 0 0 -4,-1.7 3,-1.9 -5,-0.3 -2,-0.2 0.922 109.5 55.1 -65.0 -44.5 2.9 9.6 9.5 93 105 A R H 3<5S+ 0 0 65 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.827 109.5 48.9 -59.4 -33.5 -0.5 8.8 11.0 94 106 A Q T 3<5S- 0 0 75 -4,-1.7 -1,-0.3 -3,-0.2 -2,-0.2 0.375 115.5-114.0 -88.7 7.0 1.2 8.5 14.5 95 107 A G T < 5S+ 0 0 0 -3,-1.9 32,-2.6 2,-0.2 -3,-0.2 0.787 86.2 116.8 66.9 31.1 3.0 11.8 14.2 96 108 A L S - 0 0 155 -2,-1.1 3,-1.9 3,-0.4 -3,-0.0 -0.875 34.1-105.4 -99.4 134.8 9.7 14.4 -5.7 104 116 A K T 3 S+ 0 0 206 -2,-0.5 -1,-0.0 1,-0.2 0, 0.0 -0.249 107.6 28.3 -50.3 133.2 7.6 14.6 -8.9 105 117 A G T 3 S+ 0 0 39 -38,-0.1 -1,-0.2 -3,-0.0 -39,-0.2 0.339 117.1 60.1 92.6 -6.2 7.5 11.2 -10.6 106 118 A N S < S+ 0 0 13 -3,-1.9 -3,-0.4 -40,-0.2 -74,-0.1 -0.341 78.1 93.5-142.6 50.4 8.0 9.2 -7.3 107 119 A N > + 0 0 55 -5,-0.1 3,-1.7 1,-0.1 4,-0.3 -0.007 30.0 135.7-141.4 35.2 4.9 10.3 -5.4 108 120 A T T 3 S+ 0 0 74 1,-0.3 3,-0.4 2,-0.1 4,-0.2 0.864 82.1 39.7 -54.0 -45.7 2.1 7.9 -6.0 109 121 A H T 3> S+ 0 0 38 1,-0.2 4,-2.4 2,-0.1 -1,-0.3 0.209 80.8 112.9 -94.9 21.3 1.0 7.7 -2.3 110 122 A E H <> S+ 0 0 50 -3,-1.7 4,-2.8 1,-0.2 5,-0.2 0.924 78.1 45.8 -58.2 -50.4 1.5 11.4 -1.5 111 123 A Q H > S+ 0 0 129 -3,-0.4 4,-2.3 -4,-0.3 5,-0.2 0.933 110.4 53.8 -67.0 -37.9 -2.2 12.2 -1.0 112 124 A L H > S+ 0 0 72 -4,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.923 113.6 44.1 -53.3 -47.4 -2.7 9.1 1.2 113 125 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.910 110.0 53.1 -71.6 -38.2 0.2 10.3 3.4 114 126 A R H X S+ 0 0 98 -4,-2.8 4,-2.2 2,-0.2 -1,-0.2 0.871 107.3 53.4 -62.6 -34.8 -0.9 13.9 3.6 115 127 A K H X S+ 0 0 118 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.944 109.7 48.5 -65.9 -40.8 -4.3 12.8 4.7 116 128 A A H X S+ 0 0 2 -4,-1.9 4,-2.5 1,-0.2 -1,-0.2 0.863 110.4 51.0 -59.6 -45.9 -2.6 10.8 7.5 117 129 A E H X S+ 0 0 16 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.895 106.8 53.2 -62.5 -41.8 -0.4 13.8 8.5 118 130 A A H X S+ 0 0 49 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.920 110.4 48.7 -60.2 -39.5 -3.5 16.1 8.7 119 131 A Q H X S+ 0 0 73 -4,-2.0 4,-1.8 1,-0.2 -1,-0.2 0.904 111.2 49.3 -67.0 -45.1 -5.1 13.6 11.1 120 132 A A H <>S+ 0 0 0 -4,-2.5 5,-2.2 1,-0.2 -1,-0.2 0.892 111.0 49.9 -58.9 -44.8 -1.9 13.4 13.2 121 133 A K H ><5S+ 0 0 96 -4,-2.6 3,-1.6 3,-0.2 -2,-0.2 0.909 108.2 53.7 -59.3 -44.5 -1.7 17.2 13.4 122 134 A K H 3<5S+ 0 0 171 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.927 111.8 44.0 -53.5 -46.9 -5.4 17.4 14.5 123 135 A E T 3<5S- 0 0 102 -4,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.309 107.3-129.0 -85.3 1.8 -4.8 15.0 17.3 124 136 A K T < 5 + 0 0 153 -3,-1.6 2,-0.4 1,-0.2 -3,-0.2 0.866 42.7 179.1 51.4 46.3 -1.5 16.8 18.2 125 137 A L > < - 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