==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 18-OCT-12 4HMJ . 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) . 7359.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 89 69.0 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 . 33 25.6 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 . 8 6.2 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 0 2 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 0.000 360.0 360.0 360.0 164.0 2.5 -0.9 -8.2 2 8 A H - 0 0 152 62,-0.4 62,-0.5 63,-0.1 2,-0.4 -0.981 360.0-133.1-128.0 134.1 3.4 -4.4 -7.0 3 9 A K E -A 63 0A 90 -2,-0.4 60,-0.2 60,-0.2 77,-0.1 -0.657 27.2-169.7 -83.4 139.7 4.3 -5.7 -3.6 4 10 A E E -A 62 0A 40 58,-2.7 58,-2.5 -2,-0.4 -2,-0.0 -0.936 25.4 -95.5-126.0 154.2 7.4 -8.0 -3.6 5 11 A P E +A 61 0A 107 0, 0.0 17,-0.5 0, 0.0 2,-0.3 -0.252 44.8 157.5 -71.4 150.9 8.8 -10.2 -0.9 6 12 A A E -A 60 0A 13 54,-1.6 54,-0.7 15,-0.1 2,-0.4 -0.963 27.1-136.8-155.5 162.6 11.6 -9.3 1.5 7 13 A T E -D 20 0B 81 13,-1.8 13,-2.9 -2,-0.3 2,-0.3 -0.967 28.7-106.2-121.0 148.9 12.8 -10.4 4.9 8 14 A L E +D 19 0B 53 -2,-0.4 11,-0.2 11,-0.2 3,-0.1 -0.521 35.0 170.0 -68.5 130.6 14.0 -8.3 7.8 9 15 A I E - 0 0 77 9,-3.0 2,-0.3 1,-0.3 10,-0.2 0.769 68.8 -25.6 -96.4 -55.1 17.7 -8.3 8.4 10 16 A K E -D 18 0B 144 8,-1.9 8,-3.0 0, 0.0 -1,-0.3 -0.964 55.7-117.7-161.2 135.8 17.9 -5.5 11.0 11 17 A A E +D 17 0B 19 -2,-0.3 6,-0.2 6,-0.2 3,-0.1 -0.452 32.5 175.0 -61.9 146.0 15.9 -2.4 12.1 12 18 A I E - 0 0 81 4,-1.1 2,-0.2 1,-0.5 5,-0.2 0.609 50.6 -43.5-120.4 -70.9 18.0 0.8 11.6 13 19 A D E > S-D 16 0B 23 3,-1.9 3,-0.5 33,-0.1 -1,-0.5 -0.758 75.6 -61.6-146.3-160.1 16.0 3.9 12.4 14 20 A G T 3 S+ 0 0 0 22,-0.4 77,-0.1 1,-0.2 23,-0.1 0.891 129.6 20.5 -60.2 -44.5 12.6 5.5 11.7 15 21 A D T 3 S+ 0 0 3 21,-0.2 15,-2.6 20,-0.1 2,-0.3 0.298 117.0 64.1-114.0 10.2 12.8 5.6 7.9 16 22 A T E < +DE 13 29B 11 -3,-0.5 -3,-1.9 13,-0.2 -4,-1.1 -0.992 51.8 169.6-134.6 146.7 15.5 3.1 7.1 17 23 A V E -DE 11 28B 2 11,-1.9 11,-3.1 -2,-0.3 2,-0.6 -0.990 32.7-120.7-149.8 147.7 15.6 -0.7 7.5 18 24 A K E +DE 10 27B 73 -8,-3.0 -9,-3.0 -2,-0.3 -8,-1.9 -0.866 40.8 171.1 -96.4 121.9 17.9 -3.4 6.3 19 25 A L E -DE 8 26B 0 7,-2.7 7,-2.7 -2,-0.6 2,-0.6 -0.906 37.2-123.2-126.6 154.4 16.1 -6.1 4.3 20 26 A M E +DE 7 25B 81 -13,-2.9 -13,-1.8 -2,-0.3 2,-0.4 -0.913 35.9 179.1 -96.9 121.1 17.0 -9.0 2.2 21 27 A Y E > - E 0 24B 21 3,-2.6 3,-2.1 -2,-0.6 -15,-0.1 -0.992 68.4 -8.6-127.7 127.9 15.5 -8.4 -1.2 22 28 A K T 3 S- 0 0 155 -17,-0.5 -1,-0.2 -2,-0.4 -16,-0.1 0.844 131.9 -56.7 47.6 39.7 15.9 -11.0 -4.1 23 29 A G T 3 S+ 0 0 48 1,-0.2 -1,-0.3 -3,-0.1 -3,-0.0 0.494 117.8 105.4 79.2 7.6 18.4 -12.7 -1.8 24 30 A Q E < S-E 21 0B 126 -3,-2.1 -3,-2.6 -5,-0.0 2,-0.3 -0.921 71.8-115.0-125.6 140.9 20.7 -9.7 -1.3 25 31 A P E +E 20 0B 80 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.543 43.4 166.8 -71.5 137.7 21.1 -7.5 1.7 26 32 A M E -E 19 0B 40 -7,-2.7 -7,-2.7 -2,-0.3 2,-0.5 -0.998 37.9-125.7-147.0 150.7 20.0 -3.9 1.2 27 33 A T E -E 18 0B 32 -2,-0.3 49,-2.5 47,-0.3 2,-0.4 -0.808 31.3-156.0 -89.4 128.6 19.3 -0.8 3.1 28 34 A F E -Ef 17 76B 0 -11,-3.1 -11,-1.9 -2,-0.5 2,-0.5 -0.871 5.8-158.0-107.0 133.2 15.8 0.6 2.2 29 35 A R E -Ef 16 77B 21 47,-3.3 49,-1.4 -2,-0.4 -13,-0.2 -0.964 28.4-115.1-104.4 129.3 14.9 4.2 2.7 30 36 A D E > - f 0 78B 5 -15,-2.6 3,-0.8 -2,-0.5 49,-0.2 -0.387 29.9-120.8 -71.4 128.9 11.1 4.8 2.9 31 37 A L T 3 S+ 0 0 12 47,-2.4 49,-0.1 1,-0.2 71,-0.1 -0.437 84.7 9.1 -63.4 144.9 9.6 6.9 0.1 32 38 A L T 3 S+ 0 0 3 69,-0.5 68,-1.6 1,-0.2 2,-0.3 0.463 108.0 88.3 72.5 11.4 7.8 10.2 0.7 33 39 A V E < -H 99 0C 0 -3,-0.8 2,-0.4 66,-0.3 66,-0.2 -0.900 51.5-158.6-136.8 165.7 8.7 10.6 4.4 34 40 A D E -H 98 0C 56 64,-1.8 64,-2.3 -2,-0.3 3,-0.0 -0.934 10.3-168.2-143.3 113.9 11.3 12.0 6.8 35 41 A T - 0 0 1 -2,-0.4 62,-0.2 62,-0.2 -20,-0.1 -0.741 37.0 -96.0 -89.0 154.8 11.7 10.8 10.4 36 42 A P - 0 0 16 0, 0.0 -22,-0.4 0, 0.0 -21,-0.2 -0.313 47.1-101.4 -61.1 147.4 13.8 12.7 12.9 37 43 A E > - 0 0 90 1,-0.1 3,-2.6 -24,-0.1 6,-0.3 -0.384 36.5-104.1 -60.7 158.5 17.4 11.4 13.2 38 50 A F T 3 S+ 0 0 132 1,-0.3 5,-0.1 5,-0.2 -1,-0.1 0.841 123.4 56.2 -56.3 -37.7 17.9 9.3 16.3 39 51 A N T 3 S+ 0 0 140 4,-0.1 -1,-0.3 2,-0.1 2,-0.2 0.538 100.5 75.3 -72.2 -2.5 19.7 12.2 17.9 40 52 A E S X S- 0 0 99 -3,-2.6 3,-2.3 1,-0.1 2,-0.0 -0.567 98.7 -70.7-110.7 168.6 16.7 14.6 17.4 41 53 A K T 3 S+ 0 0 164 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.1 -0.335 122.2 8.7 -60.5 136.8 13.3 15.1 19.2 42 54 A Y T 3> S+ 0 0 42 -4,-0.1 4,-2.7 -7,-0.1 -1,-0.3 0.347 98.7 112.5 71.6 -3.1 11.0 12.1 18.4 43 55 A G H <> S+ 0 0 0 -3,-2.3 4,-2.5 -6,-0.3 -29,-0.2 0.930 77.4 45.3 -63.7 -51.4 13.9 10.3 16.7 44 56 A P H > S+ 0 0 51 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.898 114.6 49.6 -57.9 -40.9 14.1 7.6 19.3 45 57 A E H > S+ 0 0 99 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.902 110.7 49.1 -66.6 -40.4 10.3 7.2 19.2 46 58 A A H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 5,-0.2 0.937 112.8 48.6 -62.8 -45.5 10.3 7.0 15.4 47 59 A S H X S+ 0 0 18 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.922 112.7 47.0 -60.3 -44.2 13.0 4.3 15.5 48 60 A A H X S+ 0 0 58 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.876 111.1 53.0 -68.6 -36.6 11.2 2.3 18.2 49 61 A F H X S+ 0 0 59 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.967 113.7 41.1 -64.1 -44.7 7.9 2.5 16.2 50 62 A T H X S+ 0 0 4 -4,-2.5 4,-2.6 1,-0.2 5,-0.3 0.925 113.1 55.5 -68.2 -39.5 9.5 1.2 13.0 51 63 A K H X S+ 0 0 95 -4,-2.7 4,-2.6 -5,-0.2 5,-0.3 0.918 110.2 44.9 -60.3 -48.0 11.5 -1.4 14.9 52 64 A K H X S+ 0 0 138 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.917 112.6 51.6 -64.2 -45.5 8.4 -2.9 16.5 53 65 A M H X S+ 0 0 30 -4,-2.1 4,-0.7 -5,-0.2 -2,-0.2 0.920 116.6 37.2 -56.8 -47.8 6.4 -2.9 13.3 54 66 A V H < S+ 0 0 3 -4,-2.6 3,-0.3 1,-0.2 -1,-0.2 0.876 117.3 50.1 -79.0 -34.0 9.0 -4.7 11.2 55 67 A E H < S+ 0 0 93 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.2 0.837 112.3 47.3 -71.5 -35.2 10.2 -7.1 13.9 56 68 A N H < S+ 0 0 99 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.635 90.7 107.6 -79.9 -12.6 6.6 -8.2 14.8 57 69 A A < - 0 0 19 -4,-0.7 3,-0.2 -3,-0.3 -3,-0.0 -0.421 54.3-160.7 -71.1 137.1 5.6 -8.7 11.1 58 70 A K S S+ 0 0 188 1,-0.3 2,-0.4 -2,-0.2 -1,-0.2 0.775 86.7 31.3 -75.0 -33.7 5.1 -12.2 9.8 59 71 A K - 0 0 116 -52,-0.0 24,-3.1 2,-0.0 2,-0.4 -0.983 65.9-168.4-134.5 118.6 5.5 -10.8 6.3 60 72 A I E -AB 6 82A 11 -54,-0.7 -54,-1.6 -2,-0.4 2,-0.3 -0.896 14.1-179.2 -95.4 138.6 7.6 -7.9 5.0 61 73 A E E -AB 5 81A 33 20,-2.1 20,-2.8 -2,-0.4 2,-0.4 -0.970 15.1-150.2-133.4 153.5 7.0 -6.6 1.5 62 74 A V E -AB 4 80A 0 -58,-2.5 -58,-2.7 -2,-0.3 2,-0.5 -0.943 5.9-164.4-118.3 145.9 8.5 -3.8 -0.5 63 75 A E E -AB 3 79A 9 16,-2.3 16,-2.8 -2,-0.4 -60,-0.2 -0.959 8.6-153.5-130.8 112.3 6.8 -1.9 -3.3 64 76 A F - 0 0 10 -62,-0.5 -62,-0.4 -2,-0.5 14,-0.2 -0.459 14.0-134.4 -78.1 151.8 8.8 0.2 -5.7 65 77 A D - 0 0 5 12,-0.5 41,-0.1 3,-0.3 -1,-0.1 -0.173 35.8 -86.5 -87.7-163.5 7.2 3.2 -7.3 66 78 A K S S+ 0 0 170 39,-0.2 40,-0.2 -2,-0.1 3,-0.1 0.569 105.0 48.9 -84.8 -16.8 7.5 4.1 -11.0 67 79 A G S S- 0 0 33 1,-0.3 39,-0.1 38,-0.2 38,-0.1 0.199 105.9 -8.4-106.3-145.8 10.8 6.0 -10.9 68 80 A Q - 0 0 119 1,-0.1 -1,-0.3 -4,-0.1 -3,-0.3 -0.273 45.9-164.2 -66.4 142.8 14.2 5.4 -9.5 69 81 A R S S+ 0 0 124 -3,-0.1 8,-2.3 1,-0.1 2,-0.3 0.549 73.2 41.0-102.0 -9.5 14.6 2.4 -7.2 70 82 A T B S-G 76 0B 73 6,-0.3 6,-0.2 -42,-0.1 2,-0.1 -0.964 73.3-138.5-135.9 148.4 17.8 3.3 -5.6 71 83 A D > - 0 0 25 4,-2.2 3,-2.3 -2,-0.3 -2,-0.1 -0.409 42.4 -85.5 -95.6-177.5 19.2 6.6 -4.3 72 84 A K T 3 S+ 0 0 175 1,-0.3 -1,-0.0 -2,-0.1 -2,-0.0 0.602 128.4 54.0 -65.1 -16.1 22.6 8.1 -4.6 73 85 A Y T 3 S- 0 0 162 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.330 120.9-105.1 -94.5 3.7 23.8 6.1 -1.6 74 86 A G S < S+ 0 0 52 -3,-2.3 2,-0.3 1,-0.3 -47,-0.3 0.585 72.5 145.5 82.1 6.1 22.7 2.8 -3.0 75 87 A R - 0 0 66 -49,-0.1 -4,-2.2 -47,-0.1 -1,-0.3 -0.636 53.6-116.8 -76.9 137.7 19.6 2.6 -0.7 76 88 A G E -fG 28 70B 0 -49,-2.5 -47,-3.3 -2,-0.3 2,-0.5 -0.490 23.9-145.0 -62.7 145.7 16.5 1.0 -2.1 77 89 A L E +f 29 0B 20 -8,-2.3 -12,-0.5 -49,-0.2 2,-0.3 -0.960 43.3 124.7-116.8 114.3 13.5 3.5 -2.3 78 90 A A E -f 30 0B 0 -49,-1.4 -47,-2.4 -2,-0.5 2,-0.5 -0.966 64.0 -97.3-156.8 167.8 10.2 1.8 -1.6 79 91 A Y E -B 63 0A 0 -16,-2.8 -16,-2.3 -2,-0.3 2,-0.4 -0.882 44.1-148.2 -91.1 130.6 7.0 1.6 0.3 80 92 A I E -B 62 0A 1 -2,-0.5 7,-3.2 -18,-0.2 8,-0.6 -0.879 11.3-163.1-107.7 134.7 7.5 -0.9 3.1 81 93 A Y E -BC 61 86A 16 -20,-2.8 -20,-2.1 -2,-0.4 2,-0.5 -0.935 10.3-163.8-120.4 139.7 4.7 -3.1 4.3 82 94 A A E > S-BC 60 85A 7 3,-2.7 3,-2.1 -2,-0.4 -22,-0.2 -0.974 84.8 -22.8-121.3 114.8 4.4 -5.1 7.5 83 95 A D T 3 S- 0 0 86 -24,-3.1 -1,-0.1 -2,-0.5 -23,-0.1 0.887 130.1 -49.9 43.3 46.2 1.6 -7.7 7.4 84 96 A G T 3 S+ 0 0 47 -25,-0.4 2,-0.5 1,-0.2 -1,-0.3 0.382 114.9 115.7 84.4 -5.0 -0.1 -5.5 4.7 85 97 A K E < -C 82 0A 116 -3,-2.1 -3,-2.7 4,-0.0 2,-0.4 -0.855 68.6-121.8 -99.8 128.0 0.2 -2.2 6.6 86 98 A M E > -C 81 0A 6 -2,-0.5 4,-2.3 -5,-0.2 -5,-0.3 -0.517 14.0-158.5 -71.9 124.0 2.4 0.4 5.1 87 99 A V H > S+ 0 0 1 -7,-3.2 4,-2.6 -2,-0.4 5,-0.2 0.920 92.3 56.7 -65.4 -45.1 5.2 1.5 7.5 88 100 A N H > S+ 0 0 0 -8,-0.6 4,-1.7 1,-0.2 -1,-0.2 0.931 112.3 41.0 -53.5 -51.5 5.6 4.9 5.6 89 101 A E H > S+ 0 0 55 2,-0.2 4,-3.1 1,-0.2 -1,-0.2 0.888 111.5 55.5 -63.4 -43.3 1.9 5.8 6.2 90 102 A A H X S+ 0 0 5 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.908 107.0 50.2 -63.2 -39.2 1.8 4.5 9.7 91 103 A L H <>S+ 0 0 0 -4,-2.6 5,-2.7 2,-0.2 6,-0.8 0.941 113.7 45.5 -60.9 -49.1 4.7 6.7 10.7 92 104 A V H ><5S+ 0 0 0 -4,-1.7 3,-1.9 -5,-0.2 -2,-0.2 0.934 110.7 53.4 -61.1 -44.9 3.0 9.8 9.2 93 105 A R H 3<5S+ 0 0 64 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.815 109.5 49.1 -65.3 -25.8 -0.3 8.9 10.8 94 106 A Q T 3<5S- 0 0 75 -4,-1.7 -1,-0.3 -3,-0.2 -2,-0.2 0.345 115.7-112.7 -90.1 3.6 1.3 8.7 14.2 95 107 A G T < 5S+ 0 0 0 -3,-1.9 32,-2.5 2,-0.2 -3,-0.2 0.794 87.5 115.9 68.8 27.4 3.1 12.1 13.8 96 108 A L S - 0 0 152 -2,-1.2 3,-2.1 3,-0.4 -3,-0.0 -0.821 33.9-100.8 -93.5 143.5 10.0 13.7 -6.2 104 116 A K T 3 S+ 0 0 204 -2,-0.4 -1,-0.1 1,-0.3 0, 0.0 -0.205 107.1 21.1 -64.8 137.0 8.0 13.8 -9.4 105 117 A G T 3 S+ 0 0 37 -38,-0.1 -1,-0.3 1,-0.1 -39,-0.2 0.505 115.7 65.5 78.1 -1.9 7.4 10.2 -10.8 106 118 A N S < S+ 0 0 11 -3,-2.1 -3,-0.4 -40,-0.2 -74,-0.1 -0.354 77.6 92.9-129.9 58.8 8.0 8.4 -7.5 107 119 A N > + 0 0 51 -5,-0.1 3,-1.8 1,-0.1 4,-0.3 0.040 32.3 132.1-137.9 29.4 5.0 9.8 -5.7 108 120 A T T 3 S+ 0 0 73 1,-0.3 3,-0.4 2,-0.1 4,-0.2 0.856 81.4 41.6 -52.2 -44.8 2.2 7.4 -6.2 109 121 A H T 3> S+ 0 0 36 1,-0.2 4,-2.3 2,-0.1 -1,-0.3 0.201 80.9 112.1 -92.1 16.8 1.2 7.4 -2.5 110 122 A E H <> S+ 0 0 35 -3,-1.8 4,-2.7 1,-0.2 5,-0.2 0.928 77.9 44.5 -59.4 -49.2 1.6 11.1 -1.9 111 123 A Q H > S+ 0 0 129 -3,-0.4 4,-2.2 -4,-0.3 -1,-0.2 0.914 110.8 54.4 -70.4 -32.8 -2.0 12.0 -1.4 112 124 A L H > S+ 0 0 74 -4,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.930 113.4 44.1 -57.7 -46.3 -2.6 8.9 0.9 113 125 A L H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.903 109.3 54.1 -71.8 -33.1 0.3 10.1 3.0 114 126 A R H X S+ 0 0 92 -4,-2.7 4,-2.2 -5,-0.2 -1,-0.2 0.875 106.9 53.4 -67.0 -34.1 -0.7 13.8 3.0 115 127 A K H X S+ 0 0 130 -4,-2.2 4,-2.1 -5,-0.2 -2,-0.2 0.940 109.2 49.1 -65.5 -40.1 -4.2 12.7 4.3 116 128 A A H X S+ 0 0 1 -4,-1.8 4,-2.5 1,-0.2 -2,-0.2 0.895 110.0 51.1 -63.4 -39.7 -2.5 10.8 7.2 117 129 A E H X S+ 0 0 27 -4,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.919 106.8 53.2 -67.1 -40.2 -0.4 13.8 8.0 118 130 A A H X S+ 0 0 58 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.908 110.7 48.9 -58.7 -42.1 -3.5 16.1 8.1 119 131 A Q H X S+ 0 0 72 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.938 111.3 48.1 -65.4 -44.7 -5.1 13.7 10.6 120 132 A A H <>S+ 0 0 0 -4,-2.5 5,-2.4 1,-0.2 4,-0.3 0.889 112.4 49.5 -62.7 -37.9 -1.9 13.5 12.8 121 133 A K H ><5S+ 0 0 95 -4,-2.7 3,-1.1 3,-0.2 -1,-0.2 0.897 108.4 51.7 -67.5 -41.9 -1.7 17.2 12.8 122 134 A K H 3<5S+ 0 0 186 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.888 112.1 48.0 -61.9 -31.6 -5.4 17.7 13.8 123 135 A E T 3<5S- 0 0 100 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.522 108.2-130.1 -85.3 -5.2 -4.8 15.3 16.6 124 136 A K T < 5 + 0 0 140 -3,-1.1 2,-0.5 -4,-0.3 -3,-0.2 0.899 43.1 178.6 57.8 42.0 -1.6 17.2 17.6 125 137 A L > < - 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